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 2fvl_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDPKYQRVEL NDGHFMPVLG FGTYAPPEVP RNRAVEVTKL AIEAGFRHID DATA SEQUENCE SAYLYNNEEQ VGLAIRSKIA DGSVKREDIF YTSKLWCTFF QPQMVQPALE DATA SEQUENCE SSLKKLQLDY VDLYLLHFPM ALKPGETPLP KDENGKVIFD TVDLSATWEV DATA SEQUENCE MEKCKDAGLA KSIGVSNFNY RQLEMILNKP GLKYKPVCNQ VECHPYLNQS DATA SEQUENCE KLLDFCKSKD IVLVAHSALG TQRHKLWVDP NSPVLLEDPV LCALAKKHKR DATA SEQUENCE TPALIALRYQ LQRGVVVLAK SYNEQRIREN IQVFEFQLTS EDMKVLDGLN DATA SEQUENCE RNYRYVVMDF LMDHPDYPFS DEY 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 0.000 176.312 176.300 0.020 0.000 1.140 1 M CA 0.000 55.313 55.300 0.021 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 D N 3.143 123.585 120.400 0.069 0.000 2.425 2 D HA 0.117 4.757 4.640 -0.000 0.000 0.247 2 D C -1.887 174.299 176.300 -0.189 0.000 1.147 2 D CA -0.958 53.010 54.000 -0.054 0.000 0.879 2 D CB 1.577 42.322 40.800 -0.093 0.000 1.179 2 D HN 0.107 nan 8.370 nan 0.000 0.456 3 P HA -0.190 nan 4.420 nan 0.000 0.218 3 P C 1.083 177.885 177.300 -0.830 0.000 1.146 3 P CA 1.531 64.441 63.100 -0.317 0.000 0.820 3 P CB -0.015 31.597 31.700 -0.146 0.000 0.778 4 K N -1.622 118.144 120.400 -1.055 0.000 2.439 4 K HA -0.099 4.221 4.320 -0.000 0.000 0.197 4 K C 0.627 176.523 176.600 -1.173 0.000 1.041 4 K CA 1.003 56.275 56.287 -1.692 0.000 0.970 4 K CB -0.577 31.307 32.500 -1.027 0.000 0.773 4 K HN 0.135 nan 8.250 nan 0.000 0.479 5 Y N 2.250 122.258 120.300 -0.487 0.000 2.532 5 Y HA 0.227 4.777 4.550 -0.000 0.000 0.283 5 Y C 0.070 175.848 175.900 -0.204 0.000 1.181 5 Y CA -0.693 57.248 58.100 -0.265 0.000 1.256 5 Y CB -0.294 38.067 38.460 -0.166 0.000 1.112 5 Y HN 0.072 nan 8.280 nan 0.000 0.521 6 Q N 1.338 121.031 119.800 -0.178 0.000 2.315 6 Q HA 0.180 4.520 4.340 -0.000 0.000 0.289 6 Q C 0.029 176.055 176.000 0.044 0.000 1.044 6 Q CA 0.633 56.408 55.803 -0.046 0.000 0.920 6 Q CB 0.655 29.386 28.738 -0.011 0.000 1.214 6 Q HN 0.363 nan 8.270 nan 0.000 0.392 7 R N 0.826 121.376 120.500 0.083 0.000 2.888 7 R HA 0.677 5.017 4.340 -0.000 0.000 0.266 7 R C -1.414 174.997 176.300 0.185 0.000 1.020 7 R CA -0.890 55.296 56.100 0.143 0.000 0.963 7 R CB 2.020 32.441 30.300 0.201 0.000 1.197 7 R HN 0.396 nan 8.270 nan 0.000 0.481 8 V N 0.872 120.873 119.914 0.145 0.000 2.555 8 V HA 0.265 4.385 4.120 -0.000 0.000 0.302 8 V C -0.626 175.450 176.094 -0.029 0.000 1.038 8 V CA -0.605 61.745 62.300 0.083 0.000 0.887 8 V CB 1.847 33.679 31.823 0.015 0.000 0.991 8 V HN 0.753 nan 8.190 nan 0.000 0.434 9 E N 4.870 124.963 120.200 -0.178 0.000 2.324 9 E HA 0.343 4.693 4.350 -0.000 0.000 0.271 9 E C -0.761 175.642 176.600 -0.328 0.000 1.028 9 E CA -0.275 55.760 56.400 -0.608 0.000 0.890 9 E CB 0.814 30.172 29.700 -0.569 0.000 1.004 9 E HN 0.642 nan 8.360 nan 0.000 0.431 10 L N 3.432 124.464 121.223 -0.317 0.000 2.439 10 L HA 0.168 4.508 4.340 -0.000 0.000 0.259 10 L C 1.454 178.242 176.870 -0.136 0.000 1.129 10 L CA -0.660 54.094 54.840 -0.143 0.000 0.803 10 L CB 0.548 42.584 42.059 -0.038 0.000 1.161 10 L HN 0.669 nan 8.230 nan 0.000 0.462 11 N N -0.364 118.295 118.700 -0.069 0.000 2.609 11 N HA -0.172 4.568 4.740 -0.000 0.000 0.190 11 N C 0.483 175.968 175.510 -0.041 0.000 1.157 11 N CA 0.807 53.825 53.050 -0.053 0.000 0.918 11 N CB -0.349 38.124 38.487 -0.024 0.000 0.978 11 N HN 0.651 nan 8.380 nan 0.000 0.448 12 D N -2.777 117.588 120.400 -0.057 0.000 2.395 12 D HA 0.229 4.868 4.640 -0.000 0.000 0.213 12 D C 1.202 177.370 176.300 -0.220 0.000 1.110 12 D CA 0.094 54.043 54.000 -0.085 0.000 0.835 12 D CB -0.211 40.554 40.800 -0.058 0.000 0.965 12 D HN 0.245 nan 8.370 nan 0.000 0.505 13 G N -0.159 108.495 108.800 -0.243 0.000 2.213 13 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.236 13 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.236 13 G C 0.161 174.842 174.900 -0.366 0.000 0.991 13 G CA -0.124 44.790 45.100 -0.311 0.000 0.629 13 G HN 0.495 nan 8.290 nan 0.000 0.517 14 H N -0.687 118.301 119.070 -0.135 0.000 2.508 14 H HA 0.666 5.221 4.556 -0.000 0.000 0.358 14 H C -0.390 174.840 175.328 -0.163 0.000 1.212 14 H CA -0.231 55.812 56.048 -0.009 0.000 1.356 14 H CB 0.710 30.518 29.762 0.076 0.000 1.525 14 H HN 0.109 nan 8.280 nan 0.000 0.578 15 F N 0.917 121.016 119.950 0.249 0.000 2.482 15 F HA 0.312 4.838 4.527 -0.000 0.000 0.331 15 F C 0.389 176.209 175.800 0.034 0.000 1.115 15 F CA -0.585 57.483 58.000 0.113 0.000 0.955 15 F CB 1.582 40.633 39.000 0.086 0.000 1.136 15 F HN 0.175 nan 8.300 nan 0.000 0.452 16 M N 6.184 125.760 119.600 -0.039 0.000 2.181 16 M HA 0.506 4.986 4.480 -0.000 0.000 0.323 16 M C -2.811 173.353 176.300 -0.226 0.000 1.004 16 M CA -2.029 52.938 55.300 -0.554 0.000 0.941 16 M CB 1.947 34.169 32.600 -0.631 0.000 1.579 16 M HN 0.179 nan 8.290 nan 0.000 0.427 17 P HA -0.032 nan 4.420 nan 0.000 0.266 17 P C 0.713 178.107 177.300 0.156 0.000 1.195 17 P CA -0.270 62.875 63.100 0.075 0.000 0.768 17 P CB 0.476 32.282 31.700 0.176 0.000 0.838 18 V N 1.139 121.153 119.914 0.167 0.000 3.217 18 V HA 0.068 4.188 4.120 -0.000 0.000 0.264 18 V C 0.586 176.771 176.094 0.153 0.000 1.135 18 V CA 0.918 63.310 62.300 0.154 0.000 1.142 18 V CB -0.816 31.099 31.823 0.154 0.000 0.754 18 V HN 0.288 nan 8.190 nan 0.000 0.484 19 L N 1.554 122.909 121.223 0.220 0.000 2.362 19 L HA 0.951 5.291 4.340 -0.000 0.000 0.275 19 L C 0.014 176.987 176.870 0.172 0.000 0.998 19 L CA 0.046 54.981 54.840 0.159 0.000 0.820 19 L CB 1.359 43.519 42.059 0.168 0.000 1.270 19 L HN 0.187 nan 8.230 nan 0.000 0.415 20 G N 2.906 111.736 108.800 0.049 0.000 2.533 20 G HA2 0.468 4.428 3.960 -0.000 0.000 0.304 20 G HA3 0.468 4.428 3.960 -0.000 0.000 0.304 20 G C -1.842 173.214 174.900 0.260 0.000 1.263 20 G CA -0.534 44.528 45.100 -0.064 0.000 0.964 20 G HN 0.465 nan 8.290 nan 0.000 0.479 21 F N 2.046 122.047 119.950 0.084 0.000 2.391 21 F HA 0.610 5.137 4.527 -0.000 0.000 0.359 21 F C 0.681 176.459 175.800 -0.035 0.000 1.122 21 F CA -1.126 56.771 58.000 -0.172 0.000 1.120 21 F CB 1.061 39.812 39.000 -0.415 0.000 1.142 21 F HN 0.514 nan 8.300 nan 0.000 0.483 22 G N 3.171 111.652 108.800 -0.531 0.000 2.370 22 G HA2 0.361 4.321 3.960 -0.000 0.000 0.272 22 G HA3 0.361 4.321 3.960 -0.000 0.000 0.272 22 G C 0.544 175.033 174.900 -0.685 0.000 1.208 22 G CA 0.062 44.905 45.100 -0.429 0.000 0.856 22 G HN 0.830 nan 8.290 nan 0.000 0.500 23 T N -0.416 113.966 114.554 -0.286 0.000 3.054 23 T HA 0.111 4.460 4.350 -0.000 0.000 0.255 23 T C 0.480 175.193 174.700 0.022 0.000 1.035 23 T CA -0.358 61.694 62.100 -0.079 0.000 0.941 23 T CB -0.225 68.728 68.868 0.142 0.000 1.026 23 T HN 0.379 nan 8.240 nan 0.000 0.533 24 Y N 2.865 122.954 120.300 -0.352 0.000 2.526 24 Y HA 0.487 5.036 4.550 -0.000 0.000 0.330 24 Y C -0.060 175.565 175.900 -0.458 0.000 1.156 24 Y CA -1.087 56.680 58.100 -0.555 0.000 1.419 24 Y CB 0.061 37.873 38.460 -1.081 0.000 1.250 24 Y HN 0.389 nan 8.280 nan 0.000 0.540 25 A N 8.751 130.842 122.820 -1.216 0.000 2.414 25 A HA 0.665 4.984 4.320 -0.000 0.000 0.306 25 A C -2.845 173.977 177.584 -1.270 0.000 1.054 25 A CA -1.936 49.392 52.037 -1.181 0.000 0.724 25 A CB 1.223 19.625 19.000 -0.996 0.000 1.267 25 A HN 0.586 nan 8.150 nan 0.000 0.418 26 P HA 0.233 nan 4.420 nan 0.000 0.272 26 P C -2.171 174.931 177.300 -0.331 0.000 1.230 26 P CA -1.108 61.621 63.100 -0.618 0.000 0.788 26 P CB 0.242 31.549 31.700 -0.654 0.000 0.949 27 P HA -0.194 nan 4.420 nan 0.000 0.217 27 P C 1.457 178.720 177.300 -0.062 0.000 1.148 27 P CA 1.549 64.601 63.100 -0.080 0.000 0.828 27 P CB -0.237 31.448 31.700 -0.024 0.000 0.783 28 E N -0.190 119.981 120.200 -0.050 0.000 2.338 28 E HA -0.071 4.279 4.350 -0.000 0.000 0.197 28 E C 0.236 176.813 176.600 -0.038 0.000 1.007 28 E CA 0.651 57.037 56.400 -0.023 0.000 0.849 28 E CB -0.764 28.942 29.700 0.011 0.000 0.774 28 E HN 0.065 nan 8.360 nan 0.000 0.506 29 V N 4.022 123.887 119.914 -0.081 0.000 2.455 29 V HA 0.147 4.267 4.120 -0.000 0.000 0.273 29 V C -2.082 173.996 176.094 -0.026 0.000 1.045 29 V CA -1.473 60.786 62.300 -0.067 0.000 0.976 29 V CB 0.736 32.468 31.823 -0.153 0.000 0.993 29 V HN 0.089 nan 8.190 nan 0.000 0.475 30 P HA 0.115 nan 4.420 nan 0.000 0.264 30 P C 0.533 177.856 177.300 0.037 0.000 1.183 30 P CA -0.252 62.860 63.100 0.019 0.000 0.763 30 P CB 0.516 32.231 31.700 0.025 0.000 0.807 31 R N 2.259 122.776 120.500 0.029 0.000 2.120 31 R HA -0.092 4.248 4.340 -0.000 0.000 0.234 31 R C 1.590 177.920 176.300 0.049 0.000 1.123 31 R CA 1.195 57.319 56.100 0.040 0.000 0.975 31 R CB -1.207 29.109 30.300 0.028 0.000 0.866 31 R HN 0.563 nan 8.270 nan 0.000 0.446 32 N N 0.586 119.307 118.700 0.035 0.000 2.453 32 N HA -0.130 4.610 4.740 -0.000 0.000 0.183 32 N C 1.558 177.081 175.510 0.021 0.000 1.041 32 N CA 0.298 53.362 53.050 0.024 0.000 0.900 32 N CB 0.100 38.596 38.487 0.014 0.000 0.961 32 N HN -0.019 nan 8.380 nan 0.000 0.443 33 R N 1.690 122.217 120.500 0.046 0.000 2.120 33 R HA -0.012 4.328 4.340 -0.000 0.000 0.234 33 R C 1.909 178.176 176.300 -0.055 0.000 1.123 33 R CA 1.436 57.559 56.100 0.038 0.000 0.975 33 R CB -0.708 29.674 30.300 0.136 0.000 0.866 33 R HN 0.134 nan 8.270 nan 0.000 0.446 34 A N -0.360 122.467 122.820 0.013 0.000 1.978 34 A HA -0.098 4.222 4.320 -0.000 0.000 0.220 34 A C 2.251 179.796 177.584 -0.065 0.000 1.170 34 A CA 1.698 53.699 52.037 -0.061 0.000 0.636 34 A CB -0.562 18.508 19.000 0.115 0.000 0.810 34 A HN 0.183 nan 8.150 nan 0.000 0.448 35 V N 0.001 119.896 119.914 -0.031 0.000 2.358 35 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 35 V C 2.369 178.427 176.094 -0.060 0.000 1.047 35 V CA 2.297 64.579 62.300 -0.031 0.000 1.035 35 V CB -0.889 30.924 31.823 -0.017 0.000 0.658 35 V HN 0.659 nan 8.190 nan 0.000 0.452 36 E N 0.502 120.656 120.200 -0.076 0.000 2.072 36 E HA -0.165 4.185 4.350 -0.000 0.000 0.191 36 E C 2.239 178.761 176.600 -0.130 0.000 0.985 36 E CA 1.678 58.028 56.400 -0.083 0.000 0.801 36 E CB -0.290 29.372 29.700 -0.063 0.000 0.750 36 E HN 0.634 nan 8.360 nan 0.000 0.452 37 V N -1.079 118.710 119.914 -0.208 0.000 2.591 37 V HA -0.102 4.018 4.120 -0.000 0.000 0.249 37 V C 2.031 177.953 176.094 -0.287 0.000 1.053 37 V CA 1.699 63.839 62.300 -0.266 0.000 1.068 37 V CB -0.603 30.943 31.823 -0.461 0.000 0.689 37 V HN 0.093 nan 8.190 nan 0.000 0.462 38 T N 0.287 114.738 114.554 -0.172 0.000 2.821 38 T HA -0.101 4.248 4.350 -0.000 0.000 0.267 38 T C 1.872 176.469 174.700 -0.173 0.000 1.046 38 T CA 1.978 63.996 62.100 -0.137 0.000 1.139 38 T CB -0.266 68.630 68.868 0.048 0.000 0.871 38 T HN 0.553 nan 8.240 nan 0.000 0.454 39 K N 0.728 121.056 120.400 -0.120 0.000 2.057 39 K HA 0.040 4.360 4.320 -0.000 0.000 0.207 39 K C 2.227 178.763 176.600 -0.107 0.000 1.049 39 K CA 1.012 57.247 56.287 -0.088 0.000 0.931 39 K CB -0.340 32.123 32.500 -0.061 0.000 0.714 39 K HN 0.284 nan 8.250 nan 0.000 0.440 40 L N 0.462 121.597 121.223 -0.146 0.000 2.046 40 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 40 L C 2.593 179.367 176.870 -0.160 0.000 1.077 40 L CA 1.077 55.840 54.840 -0.128 0.000 0.747 40 L CB -0.597 41.388 42.059 -0.123 0.000 0.896 40 L HN 0.214 nan 8.230 nan 0.000 0.432 41 A N 0.427 123.020 122.820 -0.379 0.000 1.883 41 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 41 A C 2.217 179.787 177.584 -0.022 0.000 1.186 41 A CA 1.703 53.460 52.037 -0.467 0.000 0.624 41 A CB -0.697 17.403 19.000 -1.501 0.000 0.822 41 A HN 0.356 nan 8.150 nan 0.000 0.444 42 I N -0.528 120.010 120.570 -0.054 0.000 2.226 42 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 42 I C 2.504 178.664 176.117 0.072 0.000 1.100 42 I CA 1.657 62.992 61.300 0.059 0.000 1.374 42 I CB -0.486 37.533 38.000 0.032 0.000 1.057 42 I HN 0.433 nan 8.210 nan 0.000 0.413 43 E N 0.950 121.168 120.200 0.030 0.000 2.085 43 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 43 E C 2.309 178.943 176.600 0.057 0.000 0.994 43 E CA 1.451 57.872 56.400 0.036 0.000 0.801 43 E CB -0.255 29.451 29.700 0.010 0.000 0.743 43 E HN 0.538 nan 8.360 nan 0.000 0.453 44 A N -0.079 122.788 122.820 0.078 0.000 2.019 44 A HA 0.015 4.334 4.320 -0.000 0.000 0.219 44 A C 1.950 179.562 177.584 0.046 0.000 1.164 44 A CA 1.613 53.704 52.037 0.091 0.000 0.644 44 A CB -0.247 18.862 19.000 0.182 0.000 0.805 44 A HN 0.426 nan 8.150 nan 0.000 0.449 45 G N -3.308 105.547 108.800 0.091 0.000 2.273 45 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.162 45 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.162 45 G C -0.008 174.928 174.900 0.059 0.000 1.006 45 G CA -0.294 44.832 45.100 0.044 0.000 0.704 45 G HN 0.242 nan 8.290 nan 0.000 0.487 46 F N 1.123 121.118 119.950 0.073 0.000 2.529 46 F HA 0.566 5.093 4.527 -0.000 0.000 0.365 46 F C 1.758 177.661 175.800 0.172 0.000 1.102 46 F CA 0.089 58.163 58.000 0.123 0.000 1.271 46 F CB 0.860 39.898 39.000 0.064 0.000 1.120 46 F HN -0.107 nan 8.300 nan 0.000 0.579 47 R N 0.384 121.134 120.500 0.417 0.000 2.470 47 R HA 0.034 4.373 4.340 -0.000 0.000 0.210 47 R C -0.151 176.421 176.300 0.453 0.000 0.873 47 R CA -0.079 56.237 56.100 0.361 0.000 1.015 47 R CB -0.276 30.201 30.300 0.297 0.000 1.348 47 R HN 0.680 nan 8.270 nan 0.000 0.650 48 H N 1.014 120.307 119.070 0.372 0.000 2.723 48 H HA 0.403 4.959 4.556 -0.000 0.000 0.294 48 H C -0.652 174.926 175.328 0.417 0.000 1.079 48 H CA -0.109 56.175 56.048 0.393 0.000 1.411 48 H CB 0.301 30.211 29.762 0.246 0.000 1.439 48 H HN -0.092 nan 8.280 nan 0.000 0.474 49 I N 4.963 125.943 120.570 0.682 0.000 2.418 49 I HA 0.091 4.261 4.170 -0.000 0.000 0.287 49 I C -0.804 175.546 176.117 0.388 0.000 1.008 49 I CA -0.529 61.085 61.300 0.523 0.000 1.104 49 I CB 1.948 40.258 38.000 0.516 0.000 1.264 49 I HN 0.672 nan 8.210 nan 0.000 0.438 50 D N 4.530 125.090 120.400 0.266 0.000 2.303 50 D HA 0.581 5.220 4.640 -0.000 0.000 0.236 50 D C -0.588 175.806 176.300 0.156 0.000 1.068 50 D CA 0.041 54.130 54.000 0.148 0.000 0.830 50 D CB 1.318 42.207 40.800 0.149 0.000 1.109 50 D HN 0.435 nan 8.370 nan 0.000 0.496 51 S N 2.364 118.096 115.700 0.052 0.000 3.144 51 S HA 0.975 5.445 4.470 -0.000 0.000 0.325 51 S C -1.700 172.813 174.600 -0.145 0.000 1.161 51 S CA -0.006 58.317 58.200 0.206 0.000 0.920 51 S CB 1.007 64.423 63.200 0.359 0.000 1.340 51 S HN 0.830 nan 8.310 nan 0.000 0.681 52 A N -0.300 122.383 122.820 -0.229 0.000 2.569 52 A HA 0.485 4.805 4.320 -0.000 0.000 0.292 52 A C -0.415 177.117 177.584 -0.087 0.000 1.032 52 A CA -0.122 51.702 52.037 -0.356 0.000 0.669 52 A CB -0.636 17.763 19.000 -1.001 0.000 1.290 52 A HN 1.304 nan 8.150 nan 0.000 0.422 53 Y N 1.299 121.606 120.300 0.013 0.000 2.151 53 Y HA -0.188 4.362 4.550 -0.000 0.000 0.284 53 Y C 1.738 177.657 175.900 0.032 0.000 1.166 53 Y CA 2.945 61.101 58.100 0.093 0.000 1.163 53 Y CB -0.073 38.515 38.460 0.213 0.000 0.974 53 Y HN 0.658 nan 8.280 nan 0.000 0.511 54 L N -0.538 120.627 121.223 -0.096 0.000 2.127 54 L HA -0.237 4.103 4.340 -0.000 0.000 0.211 54 L C 1.710 178.587 176.870 0.011 0.000 1.089 54 L CA 1.682 56.354 54.840 -0.280 0.000 0.757 54 L CB -0.904 40.908 42.059 -0.413 0.000 0.899 54 L HN 0.312 nan 8.230 nan 0.000 0.434 55 Y N -0.785 119.532 120.300 0.029 0.000 2.561 55 Y HA 0.079 4.629 4.550 -0.000 0.000 0.291 55 Y C 1.478 177.445 175.900 0.111 0.000 1.141 55 Y CA -0.057 58.169 58.100 0.210 0.000 1.303 55 Y CB -1.231 37.394 38.460 0.276 0.000 1.015 55 Y HN 0.399 nan 8.280 nan 0.000 0.547 56 N N 1.538 120.312 118.700 0.122 0.000 2.714 56 N HA -0.245 4.495 4.740 -0.000 0.000 0.253 56 N C -0.340 175.222 175.510 0.086 0.000 1.024 56 N CA 0.943 54.013 53.050 0.034 0.000 0.726 56 N CB -1.415 37.075 38.487 0.005 0.000 0.908 56 N HN 0.616 nan 8.380 nan 0.000 0.542 57 N N -1.842 116.938 118.700 0.133 0.000 2.036 57 N HA 0.104 4.844 4.740 -0.000 0.000 0.228 57 N C 0.672 176.260 175.510 0.131 0.000 1.368 57 N CA 0.080 53.213 53.050 0.139 0.000 0.846 57 N CB 0.013 38.615 38.487 0.192 0.000 1.145 57 N HN 0.381 nan 8.380 nan 0.000 0.502 58 E N 0.927 121.201 120.200 0.125 0.000 2.153 58 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 58 E C 1.166 177.785 176.600 0.032 0.000 0.988 58 E CA 0.977 57.442 56.400 0.108 0.000 0.811 58 E CB 0.121 29.899 29.700 0.129 0.000 0.746 58 E HN 0.592 nan 8.360 nan 0.000 0.466 59 E N 0.687 120.906 120.200 0.031 0.000 2.110 59 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 59 E C 1.859 178.461 176.600 0.003 0.000 0.988 59 E CA 1.103 57.508 56.400 0.007 0.000 0.804 59 E CB 0.219 29.928 29.700 0.015 0.000 0.745 59 E HN 0.133 nan 8.360 nan 0.000 0.458 60 Q N -0.339 119.476 119.800 0.025 0.000 2.123 60 Q HA -0.025 4.315 4.340 -0.000 0.000 0.196 60 Q C 2.172 178.186 176.000 0.022 0.000 0.958 60 Q CA 0.971 56.788 55.803 0.024 0.000 0.841 60 Q CB 0.047 28.810 28.738 0.042 0.000 0.915 60 Q HN 0.123 nan 8.270 nan 0.000 0.455 61 V N 0.355 120.300 119.914 0.051 0.000 2.343 61 V HA -0.201 3.919 4.120 -0.000 0.000 0.247 61 V C 2.080 178.156 176.094 -0.030 0.000 1.051 61 V CA 2.013 64.351 62.300 0.063 0.000 1.036 61 V CB -1.162 30.764 31.823 0.171 0.000 0.654 61 V HN 0.551 nan 8.190 nan 0.000 0.451 62 G N -0.623 108.120 108.800 -0.096 0.000 2.422 62 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.218 62 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.218 62 G C 1.586 176.426 174.900 -0.101 0.000 1.146 62 G CA 0.682 45.684 45.100 -0.163 0.000 0.769 62 G HN 0.402 nan 8.290 nan 0.000 0.547 63 L N 0.756 121.944 121.223 -0.059 0.000 2.093 63 L HA 0.008 4.348 4.340 -0.000 0.000 0.208 63 L C 3.043 179.890 176.870 -0.038 0.000 1.085 63 L CA 1.880 56.694 54.840 -0.043 0.000 0.755 63 L CB -0.693 41.350 42.059 -0.027 0.000 0.904 63 L HN 0.327 nan 8.230 nan 0.000 0.435 64 A N 0.221 123.022 122.820 -0.031 0.000 1.898 64 A HA -0.188 4.131 4.320 -0.000 0.000 0.216 64 A C 2.139 179.707 177.584 -0.026 0.000 1.181 64 A CA 1.489 53.511 52.037 -0.025 0.000 0.620 64 A CB -0.526 18.466 19.000 -0.014 0.000 0.819 64 A HN 0.444 nan 8.150 nan 0.000 0.442 65 I N -0.885 119.664 120.570 -0.036 0.000 2.179 65 I HA -0.258 3.912 4.170 -0.000 0.000 0.242 65 I C 2.727 178.814 176.117 -0.050 0.000 1.088 65 I CA 1.396 62.672 61.300 -0.040 0.000 1.357 65 I CB -0.305 37.647 38.000 -0.080 0.000 1.051 65 I HN 0.264 nan 8.210 nan 0.000 0.409 66 R N -0.162 120.299 120.500 -0.065 0.000 2.148 66 R HA -0.103 4.237 4.340 -0.000 0.000 0.223 66 R C 2.500 178.776 176.300 -0.040 0.000 1.088 66 R CA 1.286 57.351 56.100 -0.059 0.000 0.985 66 R CB -0.280 29.980 30.300 -0.068 0.000 0.880 66 R HN 0.282 nan 8.270 nan 0.000 0.451 67 S N 0.688 116.368 115.700 -0.034 0.000 2.371 67 S HA -0.067 4.402 4.470 -0.000 0.000 0.224 67 S C 1.677 176.265 174.600 -0.020 0.000 1.029 67 S CA 0.992 59.177 58.200 -0.025 0.000 0.978 67 S CB 0.162 63.348 63.200 -0.024 0.000 0.833 67 S HN 0.088 nan 8.310 nan 0.000 0.466 68 K N 0.947 121.336 120.400 -0.018 0.000 2.296 68 K HA 0.198 4.518 4.320 -0.000 0.000 0.200 68 K C 1.920 178.513 176.600 -0.011 0.000 1.048 68 K CA 0.500 56.781 56.287 -0.011 0.000 0.966 68 K CB -0.483 32.016 32.500 -0.003 0.000 0.754 68 K HN 0.480 nan 8.250 nan 0.000 0.466 69 I N 0.992 121.552 120.570 -0.017 0.000 2.163 69 I HA -0.238 3.932 4.170 -0.000 0.000 0.240 69 I C 2.364 178.471 176.117 -0.017 0.000 1.081 69 I CA 1.205 62.494 61.300 -0.018 0.000 1.353 69 I CB -0.343 37.641 38.000 -0.028 0.000 1.054 69 I HN 0.021 nan 8.210 nan 0.000 0.407 70 A N 0.931 123.740 122.820 -0.019 0.000 1.969 70 A HA -0.227 4.092 4.320 -0.000 0.000 0.218 70 A C 1.764 179.340 177.584 -0.013 0.000 1.169 70 A CA 1.973 53.999 52.037 -0.017 0.000 0.635 70 A CB -0.597 18.392 19.000 -0.019 0.000 0.810 70 A HN 0.608 nan 8.150 nan 0.000 0.445 71 D N -2.057 118.336 120.400 -0.012 0.000 2.340 71 D HA 0.261 4.900 4.640 -0.000 0.000 0.220 71 D C 1.149 177.444 176.300 -0.009 0.000 1.039 71 D CA 0.907 54.901 54.000 -0.010 0.000 0.866 71 D CB -0.546 40.248 40.800 -0.009 0.000 0.913 71 D HN 0.742 nan 8.370 nan 0.000 0.523 72 G N -0.216 108.578 108.800 -0.009 0.000 2.179 72 G HA2 -0.366 3.593 3.960 -0.000 0.000 0.260 72 G HA3 -0.366 3.593 3.960 -0.000 0.000 0.260 72 G C 1.331 176.226 174.900 -0.008 0.000 0.977 72 G CA 0.524 45.618 45.100 -0.010 0.000 0.641 72 G HN 0.346 nan 8.290 nan 0.000 0.533 73 S N -1.409 114.288 115.700 -0.005 0.000 2.399 73 S HA 0.281 4.751 4.470 -0.000 0.000 0.231 73 S C 0.917 175.517 174.600 -0.001 0.000 1.022 73 S CA 1.383 59.583 58.200 0.001 0.000 0.983 73 S CB 0.336 63.539 63.200 0.006 0.000 0.803 73 S HN 1.243 nan 8.310 nan 0.000 0.480 74 V N 0.276 120.188 119.914 -0.004 0.000 3.178 74 V HA 0.427 4.547 4.120 -0.000 0.000 0.302 74 V C -1.735 174.354 176.094 -0.009 0.000 1.262 74 V CA -1.057 61.240 62.300 -0.005 0.000 1.030 74 V CB 2.430 34.263 31.823 0.016 0.000 1.074 74 V HN 0.061 nan 8.190 nan 0.000 0.438 75 K N 1.823 122.217 120.400 -0.011 0.000 2.156 75 K HA 0.498 4.817 4.320 -0.000 0.000 0.250 75 K C 0.566 177.173 176.600 0.011 0.000 0.955 75 K CA -0.787 55.497 56.287 -0.004 0.000 0.855 75 K CB 1.691 34.186 32.500 -0.008 0.000 1.101 75 K HN 0.569 nan 8.250 nan 0.000 0.434 76 R N 2.265 122.772 120.500 0.012 0.000 2.117 76 R HA -0.200 4.140 4.340 -0.000 0.000 0.243 76 R C 1.570 177.911 176.300 0.068 0.000 1.143 76 R CA 2.270 58.378 56.100 0.013 0.000 0.968 76 R CB -0.211 30.089 30.300 0.000 0.000 0.863 76 R HN 0.823 nan 8.270 nan 0.000 0.444 77 E N -0.785 119.466 120.200 0.085 0.000 2.265 77 E HA -0.186 4.164 4.350 -0.000 0.000 0.196 77 E C 0.567 177.224 176.600 0.095 0.000 0.996 77 E CA 1.424 57.888 56.400 0.106 0.000 0.832 77 E CB -0.180 29.561 29.700 0.069 0.000 0.756 77 E HN 0.357 nan 8.360 nan 0.000 0.491 78 D N 0.631 121.068 120.400 0.062 0.000 2.323 78 D HA 0.062 4.701 4.640 -0.000 0.000 0.209 78 D C 0.619 176.993 176.300 0.123 0.000 0.973 78 D CA 0.323 54.356 54.000 0.056 0.000 0.874 78 D CB 0.300 41.093 40.800 -0.012 0.000 0.930 78 D HN 0.193 nan 8.370 nan 0.000 0.521 79 I N 0.867 121.514 120.570 0.129 0.000 2.428 79 I HA 0.139 4.309 4.170 -0.000 0.000 0.289 79 I C -0.176 176.079 176.117 0.230 0.000 1.019 79 I CA -0.491 60.916 61.300 0.178 0.000 1.351 79 I CB 0.594 38.662 38.000 0.113 0.000 1.412 79 I HN -0.192 nan 8.210 nan 0.000 0.513 80 F N 7.893 127.929 119.950 0.144 0.000 2.359 80 F HA 0.288 4.815 4.527 -0.000 0.000 0.369 80 F C -0.693 175.179 175.800 0.121 0.000 1.084 80 F CA -0.728 57.325 58.000 0.088 0.000 1.096 80 F CB 0.560 39.558 39.000 -0.004 0.000 1.335 80 F HN 0.359 nan 8.300 nan 0.000 0.457 81 Y N 4.739 124.963 120.300 -0.127 0.000 2.326 81 Y HA 0.462 5.012 4.550 -0.000 0.000 0.337 81 Y C -0.381 175.462 175.900 -0.094 0.000 1.023 81 Y CA -0.449 57.636 58.100 -0.026 0.000 1.143 81 Y CB 1.078 39.501 38.460 -0.061 0.000 1.183 81 Y HN 0.425 nan 8.280 nan 0.000 0.485 82 T N 5.158 119.316 114.554 -0.659 0.000 2.771 82 T HA 0.408 4.758 4.350 -0.000 0.000 0.281 82 T C -0.572 173.703 174.700 -0.708 0.000 0.982 82 T CA -0.560 61.263 62.100 -0.462 0.000 0.978 82 T CB 1.242 70.069 68.868 -0.067 0.000 0.930 82 T HN 0.615 nan 8.240 nan 0.000 0.447 83 S N 2.216 117.765 115.700 -0.253 0.000 2.759 83 S HA 0.740 5.210 4.470 -0.000 0.000 0.310 83 S C -1.245 173.373 174.600 0.029 0.000 1.123 83 S CA -0.879 57.327 58.200 0.010 0.000 0.959 83 S CB 0.842 64.245 63.200 0.338 0.000 1.172 83 S HN 0.617 nan 8.310 nan 0.000 0.539 84 K N 1.251 121.633 120.400 -0.030 0.000 2.468 84 K HA 0.421 4.741 4.320 -0.000 0.000 0.252 84 K C -1.665 174.875 176.600 -0.100 0.000 0.932 84 K CA -0.779 55.358 56.287 -0.249 0.000 0.794 84 K CB 1.893 34.170 32.500 -0.371 0.000 1.241 84 K HN 0.420 nan 8.250 nan 0.000 0.428 85 L N 3.535 124.550 121.223 -0.346 0.000 2.361 85 L HA 0.219 4.558 4.340 -0.000 0.000 0.278 85 L C -0.424 176.772 176.870 0.542 0.000 1.113 85 L CA 0.003 54.907 54.840 0.106 0.000 0.849 85 L CB 0.192 42.267 42.059 0.026 0.000 1.155 85 L HN 0.640 nan 8.230 nan 0.000 0.452 86 W N 6.057 127.596 121.300 0.399 0.000 2.202 86 W HA 0.112 4.772 4.660 -0.000 0.000 0.332 86 W C 0.926 177.463 176.519 0.030 0.000 1.263 86 W CA -0.963 56.581 57.345 0.332 0.000 1.223 86 W CB 1.430 31.132 29.460 0.402 0.000 1.128 86 W HN 0.700 nan 8.180 nan 0.000 0.573 87 C N 1.857 120.212 119.300 -1.576 0.000 2.398 87 C HA -0.247 4.212 4.460 -0.000 0.000 0.282 87 C C 2.483 176.800 174.990 -1.123 0.000 1.275 87 C CA 1.978 59.855 59.018 -1.900 0.000 1.797 87 C CB -2.039 24.677 27.740 -1.707 0.000 1.991 87 C HN 0.756 nan 8.230 nan 0.000 0.505 88 T N -3.094 111.008 114.554 -0.754 0.000 3.148 88 T HA 0.114 4.464 4.350 -0.000 0.000 0.253 88 T C 0.542 174.847 174.700 -0.658 0.000 1.134 88 T CA 0.569 62.325 62.100 -0.574 0.000 1.051 88 T CB -0.455 68.108 68.868 -0.509 0.000 0.959 88 T HN 0.446 nan 8.240 nan 0.000 0.525 89 F N -0.317 119.618 119.950 -0.025 0.000 2.764 89 F HA 0.503 5.030 4.527 -0.000 0.000 0.310 89 F C 0.621 176.605 175.800 0.307 0.000 1.124 89 F CA -1.746 56.325 58.000 0.119 0.000 1.252 89 F CB 0.122 39.182 39.000 0.100 0.000 1.010 89 F HN 0.045 nan 8.300 nan 0.000 0.518 90 F N 0.370 120.383 119.950 0.104 0.000 2.615 90 F HA 0.130 4.657 4.527 -0.000 0.000 0.297 90 F C 1.379 177.233 175.800 0.089 0.000 1.124 90 F CA 0.090 58.144 58.000 0.091 0.000 1.451 90 F CB -0.709 38.313 39.000 0.038 0.000 1.103 90 F HN -0.016 nan 8.300 nan 0.000 0.569 91 Q N 1.432 121.386 119.800 0.257 0.000 2.300 91 Q HA -0.038 4.302 4.340 -0.000 0.000 0.280 91 Q C -1.404 174.685 176.000 0.149 0.000 1.033 91 Q CA -1.232 54.670 55.803 0.165 0.000 0.903 91 Q CB 0.445 29.257 28.738 0.124 0.000 1.195 91 Q HN 0.018 nan 8.270 nan 0.000 0.386 92 P HA -0.310 nan 4.420 nan 0.000 0.218 92 P C 1.179 178.528 177.300 0.082 0.000 1.154 92 P CA 1.438 64.588 63.100 0.083 0.000 0.872 92 P CB 0.112 31.849 31.700 0.062 0.000 0.790 93 Q N -1.002 118.847 119.800 0.082 0.000 2.436 93 Q HA -0.065 4.275 4.340 -0.000 0.000 0.209 93 Q C 1.556 177.613 176.000 0.096 0.000 0.965 93 Q CA 1.381 57.229 55.803 0.075 0.000 0.910 93 Q CB -0.854 27.923 28.738 0.065 0.000 0.980 93 Q HN 0.351 nan 8.270 nan 0.000 0.491 94 M N -0.098 119.585 119.600 0.138 0.000 2.465 94 M HA 0.057 4.536 4.480 -0.000 0.000 0.249 94 M C 1.756 178.165 176.300 0.183 0.000 1.130 94 M CA 0.085 55.501 55.300 0.194 0.000 1.067 94 M CB 0.466 33.244 32.600 0.298 0.000 1.394 94 M HN -0.029 nan 8.290 nan 0.000 0.483 95 V N 0.634 120.642 119.914 0.157 0.000 2.270 95 V HA -0.264 3.855 4.120 -0.000 0.000 0.245 95 V C 2.282 178.435 176.094 0.097 0.000 1.043 95 V CA 1.928 64.322 62.300 0.157 0.000 1.014 95 V CB -0.701 31.193 31.823 0.119 0.000 0.645 95 V HN 0.508 nan 8.190 nan 0.000 0.447 96 Q N -0.310 119.518 119.800 0.046 0.000 2.079 96 Q HA -0.152 4.188 4.340 -0.000 0.000 0.200 96 Q C -0.085 175.897 176.000 -0.030 0.000 0.974 96 Q CA 1.852 57.653 55.803 -0.004 0.000 0.840 96 Q CB -0.825 27.906 28.738 -0.011 0.000 0.898 96 Q HN 0.507 nan 8.270 nan 0.000 0.430 97 P HA -0.136 nan 4.420 nan 0.000 0.216 97 P C 0.670 177.912 177.300 -0.096 0.000 1.150 97 P CA 1.891 64.971 63.100 -0.035 0.000 0.837 97 P CB -0.156 31.545 31.700 0.001 0.000 0.786 98 A N -0.535 122.200 122.820 -0.141 0.000 1.902 98 A HA -0.193 4.126 4.320 -0.000 0.000 0.217 98 A C 2.125 179.630 177.584 -0.132 0.000 1.181 98 A CA 1.561 53.418 52.037 -0.300 0.000 0.623 98 A CB -1.659 17.112 19.000 -0.381 0.000 0.818 98 A HN 0.162 nan 8.150 nan 0.000 0.443 99 L N 0.151 121.311 121.223 -0.106 0.000 2.017 99 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 99 L C 2.108 178.853 176.870 -0.208 0.000 1.073 99 L CA 2.421 57.071 54.840 -0.316 0.000 0.745 99 L CB -0.798 40.933 42.059 -0.547 0.000 0.894 99 L HN 0.522 nan 8.230 nan 0.000 0.432 100 E N -1.336 118.780 120.200 -0.140 0.000 2.204 100 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 100 E C 2.214 178.773 176.600 -0.067 0.000 0.989 100 E CA 1.066 57.408 56.400 -0.095 0.000 0.824 100 E CB -0.101 29.558 29.700 -0.067 0.000 0.756 100 E HN 0.520 nan 8.360 nan 0.000 0.477 101 S N -0.128 115.532 115.700 -0.066 0.000 2.406 101 S HA -0.081 4.389 4.470 -0.000 0.000 0.228 101 S C 2.060 176.661 174.600 0.001 0.000 1.020 101 S CA 0.981 59.161 58.200 -0.032 0.000 0.965 101 S CB 0.039 63.209 63.200 -0.050 0.000 0.798 101 S HN 0.082 nan 8.310 nan 0.000 0.488 102 S N 1.436 117.138 115.700 0.003 0.000 2.371 102 S HA 0.119 4.588 4.470 -0.000 0.000 0.224 102 S C 1.724 176.321 174.600 -0.004 0.000 1.029 102 S CA 1.021 59.251 58.200 0.049 0.000 0.978 102 S CB -0.381 62.880 63.200 0.102 0.000 0.833 102 S HN 0.467 nan 8.310 nan 0.000 0.466 103 L N 1.226 122.418 121.223 -0.052 0.000 2.083 103 L HA -0.111 4.229 4.340 -0.000 0.000 0.209 103 L C 2.491 179.321 176.870 -0.067 0.000 1.083 103 L CA 1.196 55.989 54.840 -0.079 0.000 0.752 103 L CB -0.397 41.608 42.059 -0.091 0.000 0.899 103 L HN 0.261 nan 8.230 nan 0.000 0.433 104 K N 0.575 120.949 120.400 -0.044 0.000 2.057 104 K HA -0.188 4.131 4.320 -0.000 0.000 0.207 104 K C 2.144 178.727 176.600 -0.028 0.000 1.049 104 K CA 1.378 57.646 56.287 -0.032 0.000 0.931 104 K CB 0.105 32.595 32.500 -0.017 0.000 0.714 104 K HN 0.171 nan 8.250 nan 0.000 0.440 105 K N 0.342 120.732 120.400 -0.015 0.000 2.057 105 K HA -0.083 4.236 4.320 -0.000 0.000 0.206 105 K C 2.079 178.655 176.600 -0.041 0.000 1.050 105 K CA 1.199 57.480 56.287 -0.010 0.000 0.935 105 K CB -0.066 32.447 32.500 0.020 0.000 0.715 105 K HN 0.147 nan 8.250 nan 0.000 0.439 106 L N 0.903 122.081 121.223 -0.075 0.000 2.201 106 L HA -0.129 4.211 4.340 -0.000 0.000 0.212 106 L C 0.566 177.353 176.870 -0.138 0.000 1.105 106 L CA 0.739 55.490 54.840 -0.148 0.000 0.775 106 L CB -0.332 41.579 42.059 -0.246 0.000 0.913 106 L HN 0.289 nan 8.230 nan 0.000 0.440 107 Q N 0.019 119.758 119.800 -0.102 0.000 2.475 107 Q HA -0.203 4.137 4.340 -0.000 0.000 0.280 107 Q C -0.609 175.320 176.000 -0.118 0.000 1.234 107 Q CA 0.395 56.144 55.803 -0.090 0.000 0.873 107 Q CB -1.738 26.958 28.738 -0.069 0.000 1.256 107 Q HN 0.460 nan 8.270 nan 0.000 0.475 108 L N -1.349 119.780 121.223 -0.156 0.000 2.313 108 L HA 0.310 4.650 4.340 -0.000 0.000 0.268 108 L C 0.924 177.702 176.870 -0.153 0.000 1.010 108 L CA -0.724 53.996 54.840 -0.201 0.000 0.814 108 L CB 1.096 42.965 42.059 -0.316 0.000 1.304 108 L HN -0.089 nan 8.230 nan 0.000 0.441 109 D N -0.959 119.357 120.400 -0.141 0.000 2.213 109 D HA 0.008 4.647 4.640 -0.000 0.000 0.205 109 D C -0.875 175.459 176.300 0.056 0.000 0.961 109 D CA 1.368 55.363 54.000 -0.009 0.000 0.853 109 D CB 0.278 41.140 40.800 0.103 0.000 0.967 109 D HN 0.420 nan 8.370 nan 0.000 0.496 110 Y N -2.266 117.980 120.300 -0.091 0.000 2.638 110 Y HA 0.525 5.075 4.550 -0.000 0.000 0.335 110 Y C -0.973 174.876 175.900 -0.086 0.000 1.155 110 Y CA -1.910 56.127 58.100 -0.106 0.000 1.046 110 Y CB 0.758 39.149 38.460 -0.115 0.000 1.303 110 Y HN -0.229 nan 8.280 nan 0.000 0.460 111 V N -1.172 118.764 119.914 0.038 0.000 2.713 111 V HA 0.444 4.564 4.120 -0.000 0.000 0.307 111 V C 0.023 176.144 176.094 0.045 0.000 1.052 111 V CA -0.476 61.850 62.300 0.043 0.000 0.967 111 V CB 1.946 33.819 31.823 0.084 0.000 1.019 111 V HN 1.009 nan 8.190 nan 0.000 0.459 112 D N 1.052 121.358 120.400 -0.158 0.000 2.234 112 D HA 0.112 4.752 4.640 -0.000 0.000 0.205 112 D C 0.008 176.011 176.300 -0.495 0.000 0.962 112 D CA 1.325 55.043 54.000 -0.470 0.000 0.855 112 D CB 0.744 40.861 40.800 -1.137 0.000 0.951 112 D HN 0.404 nan 8.370 nan 0.000 0.500 113 L N -0.050 120.983 121.223 -0.316 0.000 2.526 113 L HA 0.325 4.665 4.340 -0.000 0.000 0.263 113 L C -2.074 174.829 176.870 0.055 0.000 0.943 113 L CA -0.913 53.869 54.840 -0.096 0.000 0.859 113 L CB 2.169 44.230 42.059 0.004 0.000 1.313 113 L HN -0.236 nan 8.230 nan 0.000 0.406 114 Y N 4.976 125.233 120.300 -0.071 0.000 2.338 114 Y HA 0.725 5.275 4.550 -0.000 0.000 0.333 114 Y C -1.400 174.496 175.900 -0.007 0.000 0.968 114 Y CA -0.974 57.099 58.100 -0.046 0.000 1.123 114 Y CB 1.491 39.921 38.460 -0.049 0.000 1.165 114 Y HN 0.549 nan 8.280 nan 0.000 0.452 115 L N 6.005 127.075 121.223 -0.256 0.000 2.334 115 L HA 0.497 4.836 4.340 -0.000 0.000 0.273 115 L C -0.620 176.119 176.870 -0.218 0.000 1.013 115 L CA -1.145 53.593 54.840 -0.171 0.000 0.816 115 L CB 1.821 43.809 42.059 -0.118 0.000 1.278 115 L HN 0.482 nan 8.230 nan 0.000 0.431 116 L N 2.221 123.413 121.223 -0.052 0.000 2.369 116 L HA 0.091 4.431 4.340 -0.000 0.000 0.279 116 L C 1.226 178.262 176.870 0.277 0.000 1.108 116 L CA 0.030 54.930 54.840 0.099 0.000 0.852 116 L CB 0.524 42.630 42.059 0.079 0.000 1.169 116 L HN 0.691 nan 8.230 nan 0.000 0.452 117 H N 3.320 122.570 119.070 0.300 0.000 2.389 117 H HA 0.054 4.610 4.556 -0.000 0.000 0.299 117 H C -0.252 175.068 175.328 -0.013 0.000 1.081 117 H CA 1.009 57.171 56.048 0.191 0.000 1.345 117 H CB 0.398 30.420 29.762 0.433 0.000 1.393 117 H HN 0.401 nan 8.280 nan 0.000 0.520 118 F N -1.923 118.250 119.950 0.372 0.000 2.662 118 F HA 0.267 4.793 4.527 -0.000 0.000 0.312 118 F C -1.867 173.997 175.800 0.107 0.000 1.113 118 F CA -2.301 55.776 58.000 0.127 0.000 0.951 118 F CB 1.799 40.694 39.000 -0.176 0.000 1.344 118 F HN -0.160 nan 8.300 nan 0.000 0.462 119 P HA 0.082 nan 4.420 nan 0.000 0.255 119 P C -0.559 176.567 177.300 -0.290 0.000 1.357 119 P CA 0.816 63.562 63.100 -0.590 0.000 0.839 119 P CB 0.043 30.941 31.700 -1.337 0.000 1.356 120 M N 0.337 119.764 119.600 -0.288 0.000 2.078 120 M HA 0.489 4.969 4.480 -0.000 0.000 0.320 120 M C 0.028 176.055 176.300 -0.455 0.000 0.969 120 M CA -0.796 54.101 55.300 -0.672 0.000 0.929 120 M CB 2.248 34.143 32.600 -1.175 0.000 1.504 120 M HN -0.171 nan 8.290 nan 0.000 0.419 121 A N 5.077 127.834 122.820 -0.106 0.000 2.440 121 A HA 0.669 4.989 4.320 -0.000 0.000 0.251 121 A C -0.482 177.081 177.584 -0.034 0.000 1.089 121 A CA -0.098 51.863 52.037 -0.127 0.000 0.779 121 A CB 0.312 19.392 19.000 0.134 0.000 1.022 121 A HN 0.898 nan 8.150 nan 0.000 0.492 122 L N 1.235 122.334 121.223 -0.207 0.000 2.303 122 L HA 0.463 4.803 4.340 -0.000 0.000 0.266 122 L C 0.549 177.380 176.870 -0.064 0.000 1.011 122 L CA -1.054 53.755 54.840 -0.050 0.000 0.818 122 L CB 1.660 43.662 42.059 -0.095 0.000 1.326 122 L HN 0.828 nan 8.230 nan 0.000 0.435 123 K N 2.079 122.473 120.400 -0.010 0.000 2.472 123 K HA 0.101 4.421 4.320 -0.000 0.000 0.280 123 K C -2.298 174.258 176.600 -0.074 0.000 1.028 123 K CA -1.068 55.202 56.287 -0.029 0.000 1.045 123 K CB 0.546 33.034 32.500 -0.019 0.000 0.902 123 K HN 0.144 nan 8.250 nan 0.000 0.478 124 P HA 0.088 nan 4.420 nan 0.000 0.264 124 P C -0.489 176.757 177.300 -0.090 0.000 1.193 124 P CA 0.058 63.079 63.100 -0.131 0.000 0.763 124 P CB 1.073 32.737 31.700 -0.060 0.000 0.810 125 G N 0.544 109.265 108.800 -0.131 0.000 2.316 125 G HA2 0.391 4.351 3.960 -0.000 0.000 0.296 125 G HA3 0.391 4.351 3.960 -0.000 0.000 0.296 125 G C 0.411 175.323 174.900 0.020 0.000 1.399 125 G CA 0.036 45.120 45.100 -0.026 0.000 0.833 125 G HN 0.262 nan 8.290 nan 0.000 0.565 126 E N -0.953 119.308 120.200 0.101 0.000 2.274 126 E HA 0.221 4.571 4.350 -0.000 0.000 0.194 126 E C 1.308 178.021 176.600 0.187 0.000 0.996 126 E CA 1.614 58.124 56.400 0.183 0.000 0.840 126 E CB -0.329 29.462 29.700 0.153 0.000 0.772 126 E HN 0.786 nan 8.360 nan 0.000 0.491 127 T N 2.106 116.734 114.554 0.124 0.000 2.761 127 T HA 0.322 4.672 4.350 -0.000 0.000 0.296 127 T C -1.835 172.970 174.700 0.175 0.000 0.934 127 T CA -0.838 61.334 62.100 0.120 0.000 1.091 127 T CB 1.630 70.542 68.868 0.074 0.000 0.896 127 T HN 0.098 nan 8.240 nan 0.000 0.515 128 P HA 0.097 nan 4.420 nan 0.000 0.221 128 P C 0.059 177.630 177.300 0.451 0.000 1.150 128 P CA 0.698 64.004 63.100 0.344 0.000 0.800 128 P CB 0.231 31.935 31.700 0.006 0.000 0.787 129 L N 0.074 121.443 121.223 0.245 0.000 2.502 129 L HA 0.399 4.739 4.340 -0.000 0.000 0.247 129 L C -2.585 174.346 176.870 0.102 0.000 1.180 129 L CA -2.053 52.914 54.840 0.210 0.000 0.956 129 L CB 1.280 43.418 42.059 0.131 0.000 1.282 129 L HN -0.200 nan 8.230 nan 0.000 0.470 130 P HA 0.263 nan 4.420 nan 0.000 0.276 130 P C -0.857 176.444 177.300 0.001 0.000 1.230 130 P CA -0.177 62.945 63.100 0.037 0.000 0.776 130 P CB 0.949 32.665 31.700 0.027 0.000 0.888 131 K N 1.634 122.022 120.400 -0.021 0.000 2.350 131 K HA 0.400 4.720 4.320 -0.000 0.000 0.241 131 K C -0.121 176.447 176.600 -0.053 0.000 0.994 131 K CA -0.893 55.366 56.287 -0.047 0.000 0.839 131 K CB 1.448 33.919 32.500 -0.048 0.000 1.244 131 K HN 0.481 nan 8.250 nan 0.000 0.443 132 D N 0.133 120.492 120.400 -0.069 0.000 2.529 132 D HA 0.079 4.719 4.640 -0.000 0.000 0.273 132 D C 1.042 177.312 176.300 -0.050 0.000 1.197 132 D CA -0.254 53.708 54.000 -0.063 0.000 1.070 132 D CB 0.028 40.779 40.800 -0.082 0.000 1.134 132 D HN 0.589 nan 8.370 nan 0.000 0.590 133 E N -0.319 119.854 120.200 -0.044 0.000 2.209 133 E HA -0.232 4.118 4.350 -0.000 0.000 0.196 133 E C 1.412 177.990 176.600 -0.036 0.000 0.993 133 E CA 1.636 58.015 56.400 -0.036 0.000 0.819 133 E CB -0.998 28.684 29.700 -0.031 0.000 0.745 133 E HN 0.497 nan 8.360 nan 0.000 0.477 134 N N -1.114 117.560 118.700 -0.042 0.000 2.336 134 N HA 0.289 5.029 4.740 -0.000 0.000 0.189 134 N C 1.179 176.664 175.510 -0.041 0.000 1.113 134 N CA 0.857 53.883 53.050 -0.039 0.000 0.858 134 N CB 1.012 39.475 38.487 -0.040 0.000 0.970 134 N HN 0.575 nan 8.380 nan 0.000 0.471 135 G N 0.462 109.234 108.800 -0.047 0.000 2.143 135 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.248 135 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.248 135 G C 0.129 174.999 174.900 -0.051 0.000 0.991 135 G CA 0.162 45.232 45.100 -0.050 0.000 0.689 135 G HN 0.411 nan 8.290 nan 0.000 0.522 136 K N 0.366 120.728 120.400 -0.063 0.000 2.143 136 K HA 0.594 4.914 4.320 -0.000 0.000 0.272 136 K C 0.736 177.269 176.600 -0.113 0.000 1.001 136 K CA -0.752 55.490 56.287 -0.076 0.000 0.915 136 K CB 1.160 33.596 32.500 -0.108 0.000 1.047 136 K HN -0.006 nan 8.250 nan 0.000 0.458 137 V N 5.435 125.297 119.914 -0.086 0.000 2.637 137 V HA 0.076 4.195 4.120 -0.000 0.000 0.296 137 V C 0.353 176.212 176.094 -0.392 0.000 1.046 137 V CA -0.069 62.182 62.300 -0.082 0.000 1.066 137 V CB 0.714 32.653 31.823 0.194 0.000 0.968 137 V HN 0.618 nan 8.190 nan 0.000 0.483 138 I N 5.659 126.083 120.570 -0.243 0.000 2.304 138 I HA 0.339 4.509 4.170 -0.000 0.000 0.291 138 I C -0.255 175.782 176.117 -0.134 0.000 1.018 138 I CA -0.099 61.026 61.300 -0.291 0.000 1.260 138 I CB 0.410 38.328 38.000 -0.136 0.000 1.390 138 I HN 0.376 nan 8.210 nan 0.000 0.475 139 F N 3.759 123.673 119.950 -0.060 0.000 2.362 139 F HA 0.492 5.019 4.527 -0.000 0.000 0.311 139 F C 0.431 176.179 175.800 -0.086 0.000 1.161 139 F CA -0.843 57.099 58.000 -0.097 0.000 1.085 139 F CB 0.310 39.119 39.000 -0.319 0.000 1.311 139 F HN 0.363 nan 8.300 nan 0.000 0.524 140 D N -1.569 118.923 120.400 0.153 0.000 2.581 140 D HA 0.379 5.018 4.640 -0.000 0.000 0.232 140 D C -1.290 175.047 176.300 0.062 0.000 1.143 140 D CA -0.504 53.540 54.000 0.074 0.000 0.881 140 D CB 1.896 42.727 40.800 0.052 0.000 1.500 140 D HN 0.518 nan 8.370 nan 0.000 0.458 141 T N -0.365 114.216 114.554 0.046 0.000 2.821 141 T HA 0.649 4.999 4.350 -0.000 0.000 0.307 141 T C -0.543 174.194 174.700 0.062 0.000 1.034 141 T CA -0.634 61.491 62.100 0.042 0.000 0.953 141 T CB 0.431 69.309 68.868 0.017 0.000 0.968 141 T HN 0.106 nan 8.240 nan 0.000 0.462 142 V N 2.629 122.596 119.914 0.088 0.000 2.638 142 V HA 0.399 4.519 4.120 -0.000 0.000 0.306 142 V C -0.366 175.780 176.094 0.087 0.000 1.052 142 V CA -1.040 61.319 62.300 0.099 0.000 0.885 142 V CB 1.937 33.853 31.823 0.155 0.000 0.999 142 V HN 0.952 nan 8.190 nan 0.000 0.424 143 D N 3.201 123.641 120.400 0.066 0.000 2.382 143 D HA 0.147 4.787 4.640 -0.000 0.000 0.259 143 D C 1.009 177.350 176.300 0.067 0.000 1.224 143 D CA 0.244 54.276 54.000 0.054 0.000 0.894 143 D CB 0.980 41.807 40.800 0.044 0.000 1.127 143 D HN 0.479 nan 8.370 nan 0.000 0.487 144 L N 2.760 124.021 121.223 0.063 0.000 2.275 144 L HA -0.127 4.213 4.340 -0.000 0.000 0.215 144 L C 2.220 179.160 176.870 0.117 0.000 1.119 144 L CA 0.481 55.365 54.840 0.073 0.000 0.790 144 L CB -0.204 41.903 42.059 0.080 0.000 0.919 144 L HN 0.373 nan 8.230 nan 0.000 0.443 145 S N -0.158 115.603 115.700 0.101 0.000 2.383 145 S HA -0.120 4.350 4.470 -0.000 0.000 0.227 145 S C 2.211 176.900 174.600 0.149 0.000 1.026 145 S CA 1.097 59.379 58.200 0.137 0.000 0.981 145 S CB -0.088 63.161 63.200 0.081 0.000 0.818 145 S HN 0.520 nan 8.310 nan 0.000 0.472 146 A N 1.321 124.200 122.820 0.099 0.000 1.877 146 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 146 A C 2.312 179.942 177.584 0.077 0.000 1.186 146 A CA 2.038 54.122 52.037 0.079 0.000 0.620 146 A CB -1.374 17.665 19.000 0.064 0.000 0.822 146 A HN 0.473 nan 8.150 nan 0.000 0.443 147 T N -1.312 113.287 114.554 0.075 0.000 2.720 147 T HA -0.205 4.145 4.350 -0.000 0.000 0.268 147 T C 1.641 176.376 174.700 0.059 0.000 1.037 147 T CA 1.238 63.356 62.100 0.030 0.000 1.144 147 T CB -0.367 68.446 68.868 -0.092 0.000 0.864 147 T HN 0.690 nan 8.240 nan 0.000 0.444 148 W N 2.025 123.290 121.300 -0.058 0.000 2.388 148 W HA -0.085 4.574 4.660 -0.000 0.000 0.294 148 W C 1.895 178.413 176.519 -0.000 0.000 1.212 148 W CA 1.043 58.365 57.345 -0.038 0.000 1.271 148 W CB -0.116 29.326 29.460 -0.030 0.000 1.126 148 W HN 0.425 nan 8.180 nan 0.000 0.535 149 E N -0.033 120.189 120.200 0.036 0.000 2.160 149 E HA -0.218 4.132 4.350 -0.000 0.000 0.195 149 E C 1.960 178.500 176.600 -0.101 0.000 0.991 149 E CA 1.730 58.105 56.400 -0.041 0.000 0.810 149 E CB -0.255 29.459 29.700 0.023 0.000 0.742 149 E HN 0.146 nan 8.360 nan 0.000 0.466 150 V N 0.860 120.726 119.914 -0.080 0.000 2.719 150 V HA -0.185 3.934 4.120 -0.000 0.000 0.252 150 V C 2.188 178.209 176.094 -0.121 0.000 1.065 150 V CA 0.914 63.174 62.300 -0.067 0.000 1.086 150 V CB -0.289 31.527 31.823 -0.012 0.000 0.700 150 V HN 0.292 nan 8.190 nan 0.000 0.467 151 M N 0.066 119.523 119.600 -0.237 0.000 2.086 151 M HA -0.168 4.312 4.480 -0.000 0.000 0.261 151 M C 2.197 178.279 176.300 -0.364 0.000 1.067 151 M CA 1.717 56.811 55.300 -0.343 0.000 1.116 151 M CB -1.046 31.149 32.600 -0.675 0.000 1.348 151 M HN 0.442 nan 8.290 nan 0.000 0.407 152 E N 0.039 119.982 120.200 -0.429 0.000 2.118 152 E HA -0.225 4.125 4.350 -0.000 0.000 0.195 152 E C 2.089 178.687 176.600 -0.004 0.000 0.992 152 E CA 1.156 57.481 56.400 -0.125 0.000 0.804 152 E CB -0.190 29.441 29.700 -0.116 0.000 0.741 152 E HN 0.441 nan 8.360 nan 0.000 0.458 153 K N 0.583 120.948 120.400 -0.059 0.000 2.097 153 K HA -0.129 4.191 4.320 -0.000 0.000 0.205 153 K C 2.057 178.636 176.600 -0.034 0.000 1.050 153 K CA 1.167 57.438 56.287 -0.027 0.000 0.938 153 K CB -0.065 32.416 32.500 -0.032 0.000 0.718 153 K HN 0.172 nan 8.250 nan 0.000 0.442 154 C N 0.942 120.204 119.300 -0.064 0.000 2.440 154 C HA -0.040 4.419 4.460 -0.000 0.000 0.278 154 C C 2.585 177.524 174.990 -0.086 0.000 1.295 154 C CA 0.774 59.746 59.018 -0.077 0.000 1.738 154 C CB -0.527 27.159 27.740 -0.090 0.000 1.987 154 C HN 0.557 nan 8.230 nan 0.000 0.492 155 K N 0.907 121.249 120.400 -0.096 0.000 2.025 155 K HA -0.145 4.174 4.320 -0.000 0.000 0.207 155 K C 1.502 178.053 176.600 -0.082 0.000 1.049 155 K CA 1.666 57.872 56.287 -0.135 0.000 0.933 155 K CB -0.227 32.114 32.500 -0.265 0.000 0.714 155 K HN 0.333 nan 8.250 nan 0.000 0.438 156 D N 0.437 120.845 120.400 0.013 0.000 2.178 156 D HA -0.126 4.513 4.640 -0.000 0.000 0.201 156 D C 1.586 177.885 176.300 -0.002 0.000 0.980 156 D CA 1.251 55.280 54.000 0.047 0.000 0.842 156 D CB -0.023 40.831 40.800 0.090 0.000 0.948 156 D HN 0.387 nan 8.370 nan 0.000 0.472 157 A N -0.348 122.459 122.820 -0.022 0.000 2.167 157 A HA 0.322 4.641 4.320 -0.000 0.000 0.214 157 A C 1.824 179.381 177.584 -0.044 0.000 1.151 157 A CA 1.363 53.382 52.037 -0.030 0.000 0.735 157 A CB -0.106 18.873 19.000 -0.034 0.000 0.802 157 A HN 0.275 nan 8.150 nan 0.000 0.467 158 G N -1.578 107.185 108.800 -0.063 0.000 2.141 158 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.231 158 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.231 158 G C 0.684 175.539 174.900 -0.074 0.000 0.984 158 G CA 0.417 45.465 45.100 -0.086 0.000 0.660 158 G HN 0.431 nan 8.290 nan 0.000 0.525 159 L N -0.280 120.903 121.223 -0.067 0.000 2.375 159 L HA 0.561 4.901 4.340 -0.000 0.000 0.215 159 L C 1.493 178.324 176.870 -0.065 0.000 1.108 159 L CA 1.089 55.895 54.840 -0.057 0.000 0.830 159 L CB 0.132 42.132 42.059 -0.100 0.000 0.959 159 L HN 0.523 nan 8.230 nan 0.000 0.457 160 A N -0.815 121.949 122.820 -0.094 0.000 2.359 160 A HA 0.453 4.773 4.320 -0.000 0.000 0.303 160 A C 0.368 177.870 177.584 -0.136 0.000 1.066 160 A CA -0.640 51.344 52.037 -0.089 0.000 0.730 160 A CB 1.280 20.231 19.000 -0.081 0.000 1.211 160 A HN -0.169 nan 8.150 nan 0.000 0.439 161 K N 0.764 121.055 120.400 -0.183 0.000 2.057 161 K HA 0.069 4.389 4.320 -0.000 0.000 0.206 161 K C 0.392 176.857 176.600 -0.226 0.000 1.050 161 K CA 1.274 57.359 56.287 -0.337 0.000 0.935 161 K CB -0.112 32.015 32.500 -0.621 0.000 0.715 161 K HN 0.598 nan 8.250 nan 0.000 0.439 162 S N -0.007 115.599 115.700 -0.155 0.000 2.599 162 S HA 0.627 5.097 4.470 -0.000 0.000 0.287 162 S C -0.195 174.393 174.600 -0.020 0.000 1.105 162 S CA -0.940 57.235 58.200 -0.043 0.000 0.899 162 S CB 2.056 65.294 63.200 0.064 0.000 1.100 162 S HN 0.246 nan 8.310 nan 0.000 0.482 163 I N -1.154 119.421 120.570 0.009 0.000 2.785 163 I HA 1.047 5.217 4.170 -0.000 0.000 0.302 163 I C 0.047 176.300 176.117 0.226 0.000 1.069 163 I CA -0.781 60.547 61.300 0.047 0.000 1.045 163 I CB 1.993 39.885 38.000 -0.181 0.000 1.236 163 I HN 0.753 nan 8.210 nan 0.000 0.429 164 G N 2.693 111.648 108.800 0.259 0.000 2.606 164 G HA2 0.661 4.621 3.960 -0.000 0.000 0.300 164 G HA3 0.661 4.621 3.960 -0.000 0.000 0.300 164 G C -1.243 173.698 174.900 0.068 0.000 1.360 164 G CA -0.209 45.002 45.100 0.185 0.000 0.783 164 G HN 1.132 nan 8.290 nan 0.000 0.484 165 V N -3.032 116.788 119.914 -0.156 0.000 3.155 165 V HA 0.970 5.090 4.120 -0.000 0.000 0.313 165 V C -0.323 175.669 176.094 -0.170 0.000 1.162 165 V CA -0.667 61.406 62.300 -0.378 0.000 1.048 165 V CB 1.501 32.584 31.823 -1.232 0.000 1.092 165 V HN 1.420 nan 8.190 nan 0.000 0.447 166 S N 1.141 116.818 115.700 -0.038 0.000 2.546 166 S HA 0.521 4.991 4.470 -0.000 0.000 0.272 166 S C -0.198 174.525 174.600 0.204 0.000 1.140 166 S CA -0.077 58.165 58.200 0.071 0.000 0.920 166 S CB 0.824 64.018 63.200 -0.011 0.000 1.083 166 S HN 1.270 nan 8.310 nan 0.000 0.476 167 N N 1.253 120.064 118.700 0.186 0.000 2.741 167 N HA -0.155 4.585 4.740 -0.000 0.000 0.250 167 N C -1.035 174.612 175.510 0.228 0.000 1.115 167 N CA 0.921 54.103 53.050 0.219 0.000 0.724 167 N CB -1.506 36.977 38.487 -0.006 0.000 1.090 167 N HN 0.453 nan 8.380 nan 0.000 0.558 168 F N 1.704 121.649 119.950 -0.008 0.000 2.384 168 F HA 0.273 4.800 4.527 -0.000 0.000 0.338 168 F C 1.464 177.253 175.800 -0.018 0.000 1.103 168 F CA -1.057 56.913 58.000 -0.051 0.000 1.157 168 F CB 0.659 39.622 39.000 -0.061 0.000 1.167 168 F HN 0.079 nan 8.300 nan 0.000 0.529 169 N N 1.747 120.462 118.700 0.025 0.000 2.413 169 N HA 0.047 4.786 4.740 -0.000 0.000 0.266 169 N C 0.674 176.157 175.510 -0.044 0.000 1.238 169 N CA -0.429 52.621 53.050 -0.000 0.000 0.972 169 N CB -0.113 38.309 38.487 -0.109 0.000 1.210 169 N HN 0.652 nan 8.380 nan 0.000 0.547 170 Y N -0.448 119.707 120.300 -0.242 0.000 2.242 170 Y HA 0.075 4.625 4.550 -0.000 0.000 0.291 170 Y C 1.932 177.563 175.900 -0.449 0.000 1.137 170 Y CA 1.128 58.938 58.100 -0.485 0.000 1.181 170 Y CB -0.143 37.795 38.460 -0.871 0.000 0.989 170 Y HN 0.453 nan 8.280 nan 0.000 0.527 171 R N 0.293 120.136 120.500 -1.095 0.000 2.092 171 R HA -0.144 4.195 4.340 -0.000 0.000 0.231 171 R C 2.339 178.415 176.300 -0.373 0.000 1.119 171 R CA 1.832 57.434 56.100 -0.830 0.000 0.970 171 R CB -0.229 29.629 30.300 -0.737 0.000 0.864 171 R HN 0.561 nan 8.270 nan 0.000 0.440 172 Q N 0.260 119.907 119.800 -0.255 0.000 2.079 172 Q HA -0.105 4.235 4.340 -0.000 0.000 0.200 172 Q C 2.186 178.240 176.000 0.090 0.000 0.974 172 Q CA 1.104 56.850 55.803 -0.096 0.000 0.840 172 Q CB -0.018 28.609 28.738 -0.185 0.000 0.898 172 Q HN 0.331 nan 8.270 nan 0.000 0.430 173 L N 0.665 121.957 121.223 0.115 0.000 2.012 173 L HA -0.232 4.107 4.340 -0.000 0.000 0.210 173 L C 2.293 179.195 176.870 0.055 0.000 1.073 173 L CA 1.322 56.225 54.840 0.104 0.000 0.748 173 L CB -0.402 41.806 42.059 0.247 0.000 0.891 173 L HN 0.294 nan 8.230 nan 0.000 0.431 174 E N -0.501 119.727 120.200 0.046 0.000 2.153 174 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 174 E C 2.316 178.902 176.600 -0.022 0.000 0.988 174 E CA 1.038 57.468 56.400 0.051 0.000 0.811 174 E CB -0.017 29.687 29.700 0.007 0.000 0.746 174 E HN 0.408 nan 8.360 nan 0.000 0.466 175 M N 0.118 119.681 119.600 -0.062 0.000 2.149 175 M HA -0.181 4.298 4.480 -0.000 0.000 0.261 175 M C 2.242 178.500 176.300 -0.071 0.000 1.064 175 M CA 1.337 56.601 55.300 -0.061 0.000 1.102 175 M CB -0.595 31.967 32.600 -0.063 0.000 1.369 175 M HN 0.185 nan 8.290 nan 0.000 0.408 176 I N -0.348 120.149 120.570 -0.122 0.000 2.333 176 I HA -0.262 3.907 4.170 -0.000 0.000 0.246 176 I C 2.245 178.256 176.117 -0.177 0.000 1.106 176 I CA 0.820 61.968 61.300 -0.255 0.000 1.411 176 I CB -0.282 37.373 38.000 -0.574 0.000 1.082 176 I HN 0.204 nan 8.210 nan 0.000 0.420 177 L N 0.567 121.726 121.223 -0.107 0.000 2.141 177 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 177 L C 1.388 178.249 176.870 -0.014 0.000 1.094 177 L CA 1.069 55.881 54.840 -0.046 0.000 0.763 177 L CB -0.496 41.569 42.059 0.009 0.000 0.908 177 L HN 0.322 nan 8.230 nan 0.000 0.437 178 N N 0.100 118.794 118.700 -0.009 0.000 2.268 178 N HA 0.010 4.749 4.740 -0.000 0.000 0.204 178 N C 0.284 175.791 175.510 -0.004 0.000 1.124 178 N CA 0.126 53.176 53.050 0.001 0.000 0.838 178 N CB 0.213 38.705 38.487 0.008 0.000 0.994 178 N HN 0.267 nan 8.380 nan 0.000 0.489 179 K N 2.507 122.901 120.400 -0.010 0.000 2.416 179 K HA 0.118 4.438 4.320 -0.000 0.000 0.283 179 K C -2.446 174.162 176.600 0.013 0.000 1.037 179 K CA -1.118 55.171 56.287 0.004 0.000 0.995 179 K CB 0.500 33.009 32.500 0.015 0.000 0.938 179 K HN -0.148 nan 8.250 nan 0.000 0.475 180 P HA 0.079 nan 4.420 nan 0.000 0.266 180 P C 0.125 177.432 177.300 0.012 0.000 1.215 180 P CA 0.399 63.505 63.100 0.009 0.000 0.763 180 P CB 0.881 32.585 31.700 0.007 0.000 0.806 181 G N 2.213 111.016 108.800 0.004 0.000 2.141 181 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.242 181 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.242 181 G C -0.038 174.860 174.900 -0.004 0.000 0.982 181 G CA -0.375 44.723 45.100 -0.004 0.000 0.662 181 G HN 0.603 nan 8.290 nan 0.000 0.527 182 L N 0.527 121.761 121.223 0.019 0.000 2.653 182 L HA 0.336 4.676 4.340 -0.000 0.000 0.288 182 L C 1.550 178.408 176.870 -0.021 0.000 1.243 182 L CA 1.949 56.819 54.840 0.051 0.000 0.906 182 L CB 0.544 42.639 42.059 0.060 0.000 1.154 182 L HN 0.315 nan 8.230 nan 0.000 0.498 183 K N 3.404 123.754 120.400 -0.084 0.000 2.190 183 K HA 0.100 4.420 4.320 -0.000 0.000 0.202 183 K C -0.651 175.692 176.600 -0.429 0.000 1.045 183 K CA 0.360 56.423 56.287 -0.372 0.000 0.976 183 K CB 0.295 32.418 32.500 -0.629 0.000 0.849 183 K HN 0.568 nan 8.250 nan 0.000 0.468 184 Y N 1.727 122.125 120.300 0.163 0.000 2.329 184 Y HA 0.329 4.879 4.550 -0.000 0.000 0.328 184 Y C -0.681 175.422 175.900 0.338 0.000 0.992 184 Y CA -1.414 56.796 58.100 0.183 0.000 1.151 184 Y CB 1.399 39.926 38.460 0.113 0.000 1.150 184 Y HN -0.208 nan 8.280 nan 0.000 0.450 185 K N 3.966 124.571 120.400 0.342 0.000 2.380 185 K HA 0.146 4.466 4.320 -0.000 0.000 0.267 185 K C -2.525 174.255 176.600 0.299 0.000 0.990 185 K CA -1.489 54.926 56.287 0.214 0.000 0.946 185 K CB 0.061 32.613 32.500 0.087 0.000 0.937 185 K HN 0.300 nan 8.250 nan 0.000 0.491 186 P HA -0.094 nan 4.420 nan 0.000 0.265 186 P C 0.839 178.190 177.300 0.086 0.000 1.193 186 P CA -0.028 63.142 63.100 0.117 0.000 0.765 186 P CB 0.466 32.044 31.700 -0.205 0.000 0.823 187 V N 1.079 121.061 119.914 0.114 0.000 2.871 187 V HA -0.014 4.106 4.120 -0.000 0.000 0.256 187 V C 0.789 176.902 176.094 0.033 0.000 1.082 187 V CA 1.049 63.389 62.300 0.066 0.000 1.105 187 V CB -1.213 30.662 31.823 0.086 0.000 0.713 187 V HN 0.731 nan 8.190 nan 0.000 0.473 188 C N -1.027 118.290 119.300 0.028 0.000 3.311 188 C HA 0.749 5.209 4.460 -0.000 0.000 0.325 188 C C -1.029 173.950 174.990 -0.018 0.000 1.352 188 C CA -0.757 58.269 59.018 0.014 0.000 1.308 188 C CB 1.062 28.829 27.740 0.044 0.000 1.619 188 C HN 0.367 nan 8.230 nan 0.000 0.469 189 N N 1.397 120.097 118.700 -0.000 0.000 2.531 189 N HA 0.308 5.048 4.740 -0.000 0.000 0.268 189 N C -1.092 174.442 175.510 0.041 0.000 1.023 189 N CA 0.109 53.161 53.050 0.004 0.000 0.896 189 N CB 1.512 40.023 38.487 0.041 0.000 1.233 189 N HN 0.919 nan 8.380 nan 0.000 0.512 190 Q N 3.295 123.128 119.800 0.055 0.000 2.314 190 Q HA 0.468 4.808 4.340 -0.000 0.000 0.257 190 Q C -0.729 175.347 176.000 0.126 0.000 0.975 190 Q CA -0.502 55.359 55.803 0.096 0.000 0.933 190 Q CB 0.541 29.355 28.738 0.125 0.000 1.195 190 Q HN 0.474 nan 8.270 nan 0.000 0.426 191 V N 0.505 120.410 119.914 -0.014 0.000 3.130 191 V HA 0.498 4.618 4.120 -0.000 0.000 0.310 191 V C -0.553 175.127 176.094 -0.690 0.000 1.158 191 V CA -1.263 60.919 62.300 -0.196 0.000 1.029 191 V CB 1.730 33.527 31.823 -0.043 0.000 1.057 191 V HN 0.861 nan 8.190 nan 0.000 0.436 192 E N 0.610 120.288 120.200 -0.871 0.000 2.417 192 E HA 0.339 4.689 4.350 -0.000 0.000 0.261 192 E C -0.918 175.491 176.600 -0.318 0.000 1.000 192 E CA 0.078 56.115 56.400 -0.604 0.000 0.919 192 E CB 0.582 30.159 29.700 -0.205 0.000 0.955 192 E HN 0.971 nan 8.360 nan 0.000 0.455 193 C N 5.452 124.621 119.300 -0.218 0.000 2.931 193 C HA 0.594 5.054 4.460 -0.000 0.000 0.370 193 C C -1.817 173.134 174.990 -0.066 0.000 1.071 193 C CA -0.345 58.544 59.018 -0.215 0.000 1.266 193 C CB 0.302 27.971 27.740 -0.118 0.000 1.691 193 C HN 1.076 nan 8.230 nan 0.000 0.511 194 H N 2.161 121.300 119.070 0.116 0.000 2.904 194 H HA 0.437 4.992 4.556 -0.000 0.000 0.290 194 H C -2.971 172.446 175.328 0.148 0.000 1.437 194 H CA -1.138 54.986 56.048 0.126 0.000 1.147 194 H CB -0.066 29.747 29.762 0.086 0.000 1.824 194 H HN 0.093 nan 8.280 nan 0.000 0.505 195 P HA -0.113 nan 4.420 nan 0.000 0.221 195 P C 0.599 178.081 177.300 0.304 0.000 1.145 195 P CA 1.580 64.715 63.100 0.058 0.000 0.795 195 P CB 0.002 31.588 31.700 -0.191 0.000 0.775 196 Y N -2.130 118.401 120.300 0.384 0.000 2.517 196 Y HA 0.167 4.717 4.550 -0.000 0.000 0.281 196 Y C 0.993 177.021 175.900 0.214 0.000 1.125 196 Y CA -0.512 57.773 58.100 0.308 0.000 1.283 196 Y CB 0.488 39.161 38.460 0.354 0.000 1.042 196 Y HN -0.145 nan 8.280 nan 0.000 0.547 197 L N 1.514 122.825 121.223 0.148 0.000 2.470 197 L HA 0.240 4.580 4.340 -0.000 0.000 0.256 197 L C 0.145 176.919 176.870 -0.161 0.000 1.357 197 L CA -0.389 54.394 54.840 -0.096 0.000 0.902 197 L CB 0.188 42.109 42.059 -0.231 0.000 1.121 197 L HN 0.007 nan 8.230 nan 0.000 0.507 198 N N 0.551 119.253 118.700 0.003 0.000 2.461 198 N HA -0.058 4.682 4.740 -0.000 0.000 0.188 198 N C 0.209 175.716 175.510 -0.005 0.000 1.134 198 N CA 0.265 53.351 53.050 0.059 0.000 0.878 198 N CB -0.022 38.591 38.487 0.209 0.000 0.972 198 N HN 0.528 nan 8.380 nan 0.000 0.456 199 Q N -0.819 118.958 119.800 -0.039 0.000 2.480 199 Q HA -0.223 4.117 4.340 -0.000 0.000 0.265 199 Q C 0.874 176.839 176.000 -0.058 0.000 1.072 199 Q CA 1.020 56.797 55.803 -0.043 0.000 1.018 199 Q CB -2.689 26.025 28.738 -0.041 0.000 1.433 199 Q HN 0.788 nan 8.270 nan 0.000 0.513 200 S N -0.960 114.702 115.700 -0.064 0.000 2.383 200 S HA -0.180 4.290 4.470 -0.000 0.000 0.229 200 S C 1.627 176.138 174.600 -0.150 0.000 1.030 200 S CA 1.379 59.529 58.200 -0.083 0.000 1.002 200 S CB -0.032 63.133 63.200 -0.060 0.000 0.829 200 S HN 0.482 nan 8.310 nan 0.000 0.467 201 K N 0.388 120.630 120.400 -0.262 0.000 2.062 201 K HA 0.161 4.481 4.320 -0.000 0.000 0.205 201 K C 2.120 178.445 176.600 -0.459 0.000 1.051 201 K CA 1.064 57.022 56.287 -0.549 0.000 0.941 201 K CB -0.334 31.530 32.500 -1.059 0.000 0.719 201 K HN 0.268 nan 8.250 nan 0.000 0.440 202 L N 1.045 122.160 121.223 -0.180 0.000 2.156 202 L HA -0.066 4.274 4.340 -0.000 0.000 0.208 202 L C 1.914 178.871 176.870 0.146 0.000 1.095 202 L CA 1.146 56.089 54.840 0.171 0.000 0.770 202 L CB -0.358 41.841 42.059 0.235 0.000 0.914 202 L HN 0.085 nan 8.230 nan 0.000 0.439 203 L N -0.378 120.862 121.223 0.029 0.000 2.017 203 L HA -0.214 4.125 4.340 -0.000 0.000 0.208 203 L C 2.018 178.885 176.870 -0.006 0.000 1.073 203 L CA 1.963 56.805 54.840 0.003 0.000 0.745 203 L CB -0.978 41.056 42.059 -0.041 0.000 0.894 203 L HN 0.269 nan 8.230 nan 0.000 0.432 204 D N -1.103 119.280 120.400 -0.029 0.000 2.149 204 D HA -0.246 4.393 4.640 -0.000 0.000 0.198 204 D C 1.965 178.268 176.300 0.005 0.000 0.990 204 D CA 1.500 55.480 54.000 -0.033 0.000 0.839 204 D CB -0.272 40.491 40.800 -0.062 0.000 0.948 204 D HN 0.433 nan 8.370 nan 0.000 0.460 205 F N 0.890 120.807 119.950 -0.055 0.000 2.084 205 F HA -0.183 4.343 4.527 -0.000 0.000 0.296 205 F C 2.281 178.089 175.800 0.015 0.000 1.111 205 F CA 1.042 59.037 58.000 -0.007 0.000 1.224 205 F CB -0.549 38.489 39.000 0.063 0.000 0.991 205 F HN -0.024 nan 8.300 nan 0.000 0.471 206 C N 1.330 120.610 119.300 -0.033 0.000 2.398 206 C HA -0.211 4.249 4.460 -0.000 0.000 0.276 206 C C 2.744 177.624 174.990 -0.184 0.000 1.222 206 C CA 1.538 60.483 59.018 -0.122 0.000 1.746 206 C CB -1.188 26.570 27.740 0.031 0.000 2.039 206 C HN 0.469 nan 8.230 nan 0.000 0.470 207 K N 1.226 121.552 120.400 -0.123 0.000 2.103 207 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 207 K C 2.146 178.659 176.600 -0.145 0.000 1.048 207 K CA 1.944 58.164 56.287 -0.111 0.000 0.930 207 K CB -0.325 32.127 32.500 -0.080 0.000 0.716 207 K HN 0.679 nan 8.250 nan 0.000 0.444 208 S N 0.526 116.108 115.700 -0.197 0.000 2.474 208 S HA -0.025 4.444 4.470 -0.000 0.000 0.235 208 S C 1.344 175.799 174.600 -0.241 0.000 0.997 208 S CA 0.800 58.881 58.200 -0.198 0.000 0.949 208 S CB 0.126 63.211 63.200 -0.191 0.000 0.766 208 S HN 0.092 nan 8.310 nan 0.000 0.517 209 K N 0.869 121.075 120.400 -0.322 0.000 2.387 209 K HA 0.178 4.497 4.320 -0.000 0.000 0.203 209 K C -0.558 175.942 176.600 -0.166 0.000 1.030 209 K CA 0.107 56.232 56.287 -0.271 0.000 1.099 209 K CB 0.108 32.362 32.500 -0.409 0.000 0.863 209 K HN 0.230 nan 8.250 nan 0.000 0.529 210 D N 1.258 121.574 120.400 -0.140 0.000 2.689 210 D HA -0.202 4.437 4.640 -0.000 0.000 0.237 210 D C -0.404 175.849 176.300 -0.079 0.000 1.148 210 D CA 0.842 54.785 54.000 -0.095 0.000 0.656 210 D CB -1.389 39.366 40.800 -0.075 0.000 1.050 210 D HN 0.327 nan 8.370 nan 0.000 0.426 211 I N 0.257 120.774 120.570 -0.089 0.000 2.377 211 I HA 0.212 4.382 4.170 -0.000 0.000 0.293 211 I C 0.766 176.859 176.117 -0.040 0.000 0.987 211 I CA -1.003 60.263 61.300 -0.057 0.000 1.185 211 I CB 1.953 39.919 38.000 -0.058 0.000 1.341 211 I HN -0.294 nan 8.210 nan 0.000 0.455 212 V N 6.954 126.854 119.914 -0.023 0.000 2.583 212 V HA 0.153 4.273 4.120 -0.000 0.000 0.287 212 V C 0.110 176.204 176.094 0.000 0.000 1.051 212 V CA -0.400 61.891 62.300 -0.016 0.000 1.010 212 V CB 1.552 33.367 31.823 -0.012 0.000 0.988 212 V HN 0.469 nan 8.190 nan 0.000 0.478 213 L N 6.138 127.359 121.223 -0.003 0.000 2.265 213 L HA 0.488 4.828 4.340 -0.000 0.000 0.288 213 L C -0.517 176.357 176.870 0.008 0.000 1.058 213 L CA -0.116 54.728 54.840 0.007 0.000 0.809 213 L CB 1.222 43.279 42.059 -0.002 0.000 1.179 213 L HN 0.455 nan 8.230 nan 0.000 0.429 214 V N 5.347 125.278 119.914 0.028 0.000 2.370 214 V HA 0.492 4.611 4.120 -0.000 0.000 0.283 214 V C 0.457 176.567 176.094 0.027 0.000 1.023 214 V CA -0.622 61.706 62.300 0.047 0.000 0.857 214 V CB 1.302 33.185 31.823 0.100 0.000 0.985 214 V HN 0.870 nan 8.190 nan 0.000 0.443 215 A N 4.514 127.340 122.820 0.011 0.000 2.347 215 A HA 0.589 4.909 4.320 -0.000 0.000 0.287 215 A C -0.001 177.612 177.584 0.048 0.000 1.199 215 A CA -0.246 51.783 52.037 -0.013 0.000 0.851 215 A CB -0.381 18.616 19.000 -0.005 0.000 1.118 215 A HN 1.147 nan 8.150 nan 0.000 0.525 216 H N 0.308 119.403 119.070 0.042 0.000 2.517 216 H HA 0.622 5.178 4.556 -0.000 0.000 0.346 216 H C 0.421 175.794 175.328 0.075 0.000 1.222 216 H CA -0.516 55.557 56.048 0.041 0.000 1.314 216 H CB 0.660 30.441 29.762 0.031 0.000 1.609 216 H HN 0.601 nan 8.280 nan 0.000 0.571 217 S N -0.715 115.175 115.700 0.316 0.000 3.533 217 S HA -0.234 4.235 4.470 -0.000 0.000 0.347 217 S C 1.204 175.914 174.600 0.184 0.000 1.101 217 S CA 0.640 58.977 58.200 0.229 0.000 1.009 217 S CB -1.884 61.525 63.200 0.348 0.000 0.916 217 S HN 1.028 nan 8.310 nan 0.000 0.496 218 A N -0.176 122.723 122.820 0.133 0.000 2.168 218 A HA 0.280 4.599 4.320 -0.000 0.000 0.215 218 A C 1.408 179.039 177.584 0.078 0.000 1.152 218 A CA 0.894 53.013 52.037 0.135 0.000 0.716 218 A CB -0.157 18.901 19.000 0.096 0.000 0.794 218 A HN 0.636 nan 8.150 nan 0.000 0.465 219 L N -1.258 119.968 121.223 0.005 0.000 2.818 219 L HA 0.322 4.662 4.340 -0.000 0.000 0.243 219 L C 1.256 178.016 176.870 -0.184 0.000 1.185 219 L CA 0.352 55.154 54.840 -0.063 0.000 0.988 219 L CB -0.065 41.973 42.059 -0.035 0.000 1.292 219 L HN 0.468 nan 8.230 nan 0.000 0.519 220 G N 1.132 109.760 108.800 -0.285 0.000 2.149 220 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.235 220 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.235 220 G C 0.339 174.831 174.900 -0.679 0.000 1.018 220 G CA 0.612 45.322 45.100 -0.651 0.000 0.728 220 G HN 0.691 nan 8.290 nan 0.000 0.508 221 T N -4.713 109.655 114.554 -0.310 0.000 0.541 221 T HA -0.247 4.103 4.350 -0.000 0.000 0.774 221 T C 0.662 175.301 174.700 -0.102 0.000 0.992 221 T CA 1.381 63.385 62.100 -0.159 0.000 4.077 221 T CB -0.782 68.007 68.868 -0.132 0.000 2.303 221 T HN 0.963 nan 8.240 nan 0.000 0.398 222 Q N 0.673 120.470 119.800 -0.004 0.000 2.472 222 Q HA 0.143 4.483 4.340 -0.000 0.000 0.208 222 Q C 1.117 177.164 176.000 0.078 0.000 0.958 222 Q CA 0.640 56.465 55.803 0.036 0.000 0.932 222 Q CB -0.088 28.699 28.738 0.082 0.000 1.007 222 Q HN 0.665 nan 8.270 nan 0.000 0.508 223 R N 0.500 121.051 120.500 0.084 0.000 3.422 223 R HA -0.176 4.164 4.340 -0.000 0.000 0.267 223 R C -0.311 176.083 176.300 0.157 0.000 1.074 223 R CA 0.248 56.413 56.100 0.108 0.000 0.718 223 R CB -2.420 27.906 30.300 0.044 0.000 1.157 223 R HN 0.386 nan 8.270 nan 0.000 0.440 224 H N 2.107 121.268 119.070 0.152 0.000 2.525 224 H HA 0.068 4.624 4.556 -0.000 0.000 0.339 224 H C 1.367 176.751 175.328 0.093 0.000 1.109 224 H CA 0.478 56.604 56.048 0.131 0.000 1.352 224 H CB 1.094 30.980 29.762 0.208 0.000 1.461 224 H HN 0.246 nan 8.280 nan 0.000 0.533 225 K N 4.468 124.658 120.400 -0.350 0.000 2.286 225 K HA -0.119 4.200 4.320 -0.000 0.000 0.203 225 K C 1.376 177.914 176.600 -0.104 0.000 1.045 225 K CA 1.185 57.362 56.287 -0.182 0.000 0.935 225 K CB -0.066 32.286 32.500 -0.247 0.000 0.737 225 K HN 0.533 nan 8.250 nan 0.000 0.460 226 L N -0.889 120.285 121.223 -0.081 0.000 2.093 226 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 226 L C 1.619 178.177 176.870 -0.520 0.000 1.085 226 L CA 1.465 56.024 54.840 -0.468 0.000 0.755 226 L CB -0.243 41.290 42.059 -0.875 0.000 0.904 226 L HN 0.309 nan 8.230 nan 0.000 0.435 227 W N -2.681 118.770 121.300 0.251 0.000 2.873 227 W HA 0.319 4.979 4.660 -0.000 0.000 0.282 227 W C -0.043 176.628 176.519 0.253 0.000 1.118 227 W CA -0.296 57.205 57.345 0.261 0.000 1.480 227 W CB 0.708 30.298 29.460 0.216 0.000 0.954 227 W HN -0.376 nan 8.180 nan 0.000 0.591 228 V N 1.439 121.587 119.914 0.389 0.000 2.686 228 V HA 0.158 4.278 4.120 -0.000 0.000 0.306 228 V C -0.613 175.632 176.094 0.251 0.000 1.065 228 V CA -0.982 61.526 62.300 0.347 0.000 0.894 228 V CB 2.051 34.082 31.823 0.347 0.000 1.004 228 V HN -0.150 nan 8.190 nan 0.000 0.424 229 D N 6.421 126.975 120.400 0.257 0.000 2.383 229 D HA 0.158 4.798 4.640 -0.000 0.000 0.252 229 D C -1.393 175.017 176.300 0.183 0.000 1.166 229 D CA -1.344 52.772 54.000 0.193 0.000 0.879 229 D CB 2.239 43.155 40.800 0.194 0.000 1.164 229 D HN 0.288 nan 8.370 nan 0.000 0.462 230 P HA -0.073 nan 4.420 nan 0.000 0.226 230 P C 0.319 177.674 177.300 0.092 0.000 1.153 230 P CA 0.770 63.926 63.100 0.094 0.000 0.777 230 P CB 0.260 31.988 31.700 0.048 0.000 0.794 231 N N -0.168 118.590 118.700 0.096 0.000 2.467 231 N HA -0.033 4.707 4.740 -0.000 0.000 0.184 231 N C 0.534 176.089 175.510 0.075 0.000 1.106 231 N CA -0.048 53.047 53.050 0.074 0.000 0.892 231 N CB -0.189 38.338 38.487 0.067 0.000 0.969 231 N HN 0.178 nan 8.380 nan 0.000 0.454 232 S N 1.420 117.202 115.700 0.136 0.000 2.566 232 S HA 0.130 4.600 4.470 -0.000 0.000 0.280 232 S C -2.306 172.306 174.600 0.021 0.000 1.343 232 S CA -1.260 56.994 58.200 0.089 0.000 1.036 232 S CB 0.409 63.828 63.200 0.364 0.000 0.866 232 S HN 0.032 nan 8.310 nan 0.000 0.526 233 P HA 0.195 nan 4.420 nan 0.000 0.275 233 P C -0.725 176.687 177.300 0.187 0.000 1.227 233 P CA -0.558 62.532 63.100 -0.018 0.000 0.781 233 P CB 0.499 32.123 31.700 -0.128 0.000 0.906 234 V N 5.067 125.058 119.914 0.128 0.000 2.387 234 V HA -0.046 4.074 4.120 -0.000 0.000 0.260 234 V C 2.052 178.181 176.094 0.059 0.000 1.054 234 V CA -0.058 62.290 62.300 0.081 0.000 0.967 234 V CB -0.015 31.828 31.823 0.032 0.000 1.036 234 V HN 0.532 nan 8.190 nan 0.000 0.481 235 L N 5.573 126.780 121.223 -0.027 0.000 1.990 235 L HA -0.173 4.166 4.340 -0.000 0.000 0.213 235 L C 1.931 178.676 176.870 -0.208 0.000 1.072 235 L CA 2.129 56.799 54.840 -0.283 0.000 0.755 235 L CB -0.217 41.589 42.059 -0.422 0.000 0.889 235 L HN 0.598 nan 8.230 nan 0.000 0.432 236 L N -0.984 120.159 121.223 -0.134 0.000 2.465 236 L HA -0.097 4.243 4.340 -0.000 0.000 0.224 236 L C 1.865 178.706 176.870 -0.049 0.000 1.145 236 L CA 0.600 55.386 54.840 -0.091 0.000 0.834 236 L CB -0.466 41.550 42.059 -0.071 0.000 0.944 236 L HN 0.390 nan 8.230 nan 0.000 0.451 237 E N -0.593 119.591 120.200 -0.027 0.000 2.489 237 E HA -0.056 4.294 4.350 -0.000 0.000 0.193 237 E C 0.397 177.007 176.600 0.017 0.000 1.057 237 E CA -0.256 56.143 56.400 -0.001 0.000 0.866 237 E CB 0.162 29.869 29.700 0.011 0.000 0.916 237 E HN 0.283 nan 8.360 nan 0.000 0.500 238 D N 1.903 122.315 120.400 0.019 0.000 2.434 238 D HA -0.035 4.605 4.640 -0.000 0.000 0.252 238 D C -1.434 174.887 176.300 0.035 0.000 1.185 238 D CA -1.445 52.593 54.000 0.063 0.000 0.886 238 D CB 1.252 42.101 40.800 0.082 0.000 1.148 238 D HN -0.025 nan 8.370 nan 0.000 0.483 239 P HA -0.106 nan 4.420 nan 0.000 0.223 239 P C 1.536 178.848 177.300 0.020 0.000 1.151 239 P CA 0.320 63.433 63.100 0.022 0.000 0.787 239 P CB 0.450 32.162 31.700 0.020 0.000 0.788 240 V N -0.168 119.763 119.914 0.028 0.000 2.407 240 V HA -0.151 3.968 4.120 -0.000 0.000 0.245 240 V C 2.558 178.661 176.094 0.016 0.000 1.041 240 V CA 1.069 63.383 62.300 0.023 0.000 1.040 240 V CB -1.160 30.681 31.823 0.030 0.000 0.671 240 V HN 0.008 nan 8.190 nan 0.000 0.455 241 L N -0.124 121.102 121.223 0.006 0.000 2.079 241 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 241 L C 2.357 179.228 176.870 0.002 0.000 1.081 241 L CA 2.053 56.887 54.840 -0.010 0.000 0.752 241 L CB -0.753 41.280 42.059 -0.043 0.000 0.896 241 L HN 0.383 nan 8.230 nan 0.000 0.433 242 C N -1.502 117.798 119.300 0.001 0.000 2.450 242 C HA -0.010 4.450 4.460 -0.000 0.000 0.279 242 C C 2.940 177.933 174.990 0.005 0.000 1.335 242 C CA 0.383 59.400 59.018 -0.000 0.000 1.749 242 C CB -1.450 26.289 27.740 -0.002 0.000 1.963 242 C HN 0.667 nan 8.230 nan 0.000 0.501 243 A N 0.645 123.471 122.820 0.009 0.000 1.902 243 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 243 A C 2.116 179.711 177.584 0.018 0.000 1.181 243 A CA 1.422 53.464 52.037 0.008 0.000 0.623 243 A CB -0.565 18.441 19.000 0.009 0.000 0.818 243 A HN 0.606 nan 8.150 nan 0.000 0.443 244 L N -0.970 120.280 121.223 0.045 0.000 2.109 244 L HA -0.139 4.201 4.340 -0.000 0.000 0.207 244 L C 3.098 180.051 176.870 0.139 0.000 1.086 244 L CA 0.921 55.828 54.840 0.112 0.000 0.760 244 L CB -0.646 41.495 42.059 0.137 0.000 0.910 244 L HN 0.440 nan 8.230 nan 0.000 0.437 245 A N 0.061 122.917 122.820 0.061 0.000 1.940 245 A HA -0.252 4.068 4.320 -0.000 0.000 0.219 245 A C 2.439 180.017 177.584 -0.010 0.000 1.176 245 A CA 1.882 53.925 52.037 0.011 0.000 0.631 245 A CB -0.407 18.584 19.000 -0.015 0.000 0.814 245 A HN 0.286 nan 8.150 nan 0.000 0.446 246 K N -0.252 120.142 120.400 -0.009 0.000 2.031 246 K HA -0.133 4.186 4.320 -0.000 0.000 0.205 246 K C 2.207 178.780 176.600 -0.045 0.000 1.049 246 K CA 1.434 57.705 56.287 -0.027 0.000 0.939 246 K CB -0.219 32.268 32.500 -0.022 0.000 0.717 246 K HN 0.450 nan 8.250 nan 0.000 0.438 247 K N 0.105 120.469 120.400 -0.059 0.000 2.059 247 K HA -0.206 4.114 4.320 -0.000 0.000 0.212 247 K C 1.587 178.050 176.600 -0.228 0.000 1.050 247 K CA 1.634 57.831 56.287 -0.151 0.000 0.927 247 K CB -0.136 32.244 32.500 -0.200 0.000 0.714 247 K HN 0.367 nan 8.250 nan 0.000 0.447 248 H N 0.208 119.243 119.070 -0.057 0.000 2.539 248 H HA 0.106 4.662 4.556 -0.000 0.000 0.267 248 H C -0.042 175.185 175.328 -0.167 0.000 0.982 248 H CA 0.452 56.439 56.048 -0.102 0.000 1.146 248 H CB 0.383 30.052 29.762 -0.154 0.000 1.382 248 H HN 0.188 nan 8.280 nan 0.000 0.577 249 K N 1.097 121.466 120.400 -0.052 0.000 3.150 249 K HA -0.182 4.138 4.320 -0.000 0.000 0.267 249 K C 0.151 176.670 176.600 -0.134 0.000 1.028 249 K CA 0.344 56.587 56.287 -0.075 0.000 0.753 249 K CB -0.401 32.067 32.500 -0.053 0.000 1.288 249 K HN 0.219 nan 8.250 nan 0.000 0.473 250 R N -0.652 119.742 120.500 -0.177 0.000 3.415 250 R HA 0.484 4.824 4.340 -0.000 0.000 0.229 250 R C 0.430 176.645 176.300 -0.142 0.000 1.651 250 R CA -0.009 55.937 56.100 -0.256 0.000 0.998 250 R CB 0.350 30.295 30.300 -0.591 0.000 1.805 250 R HN 0.288 nan 8.270 nan 0.000 0.534 251 T N -2.129 112.350 114.554 -0.125 0.000 2.916 251 T HA 0.394 4.744 4.350 -0.000 0.000 0.292 251 T C -2.276 172.401 174.700 -0.038 0.000 1.055 251 T CA -1.843 60.222 62.100 -0.058 0.000 1.009 251 T CB 2.488 71.336 68.868 -0.033 0.000 1.118 251 T HN 0.047 nan 8.240 nan 0.000 0.497 252 P HA -0.085 nan 4.420 nan 0.000 0.216 252 P C 1.692 178.989 177.300 -0.005 0.000 1.153 252 P CA 1.733 64.823 63.100 -0.016 0.000 0.858 252 P CB -0.282 31.402 31.700 -0.027 0.000 0.789 253 A N -0.610 122.209 122.820 -0.001 0.000 1.908 253 A HA -0.184 4.135 4.320 -0.000 0.000 0.218 253 A C 2.251 179.864 177.584 0.050 0.000 1.181 253 A CA 1.516 53.563 52.037 0.017 0.000 0.627 253 A CB -1.670 17.344 19.000 0.023 0.000 0.818 253 A HN 0.128 nan 8.150 nan 0.000 0.445 254 L N -0.372 120.886 121.223 0.058 0.000 2.131 254 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 254 L C 2.336 179.356 176.870 0.251 0.000 1.092 254 L CA 0.616 55.538 54.840 0.138 0.000 0.759 254 L CB -0.438 41.669 42.059 0.080 0.000 0.903 254 L HN 0.327 nan 8.230 nan 0.000 0.435 255 I N 0.192 120.862 120.570 0.168 0.000 2.252 255 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 255 I C 2.811 179.002 176.117 0.125 0.000 1.102 255 I CA 1.619 63.024 61.300 0.176 0.000 1.385 255 I CB -1.552 36.500 38.000 0.087 0.000 1.064 255 I HN 0.156 nan 8.210 nan 0.000 0.414 256 A N 0.637 123.503 122.820 0.077 0.000 1.930 256 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 256 A C 2.411 180.066 177.584 0.120 0.000 1.175 256 A CA 1.093 53.178 52.037 0.081 0.000 0.627 256 A CB -0.670 18.346 19.000 0.026 0.000 0.815 256 A HN 0.386 nan 8.150 nan 0.000 0.443 257 L N -1.457 119.812 121.223 0.076 0.000 2.044 257 L HA -0.108 4.232 4.340 -0.000 0.000 0.205 257 L C 2.736 179.583 176.870 -0.038 0.000 1.075 257 L CA 1.532 56.387 54.840 0.024 0.000 0.747 257 L CB -0.383 41.678 42.059 0.003 0.000 0.903 257 L HN 0.320 nan 8.230 nan 0.000 0.435 258 R N -0.437 120.032 120.500 -0.051 0.000 2.096 258 R HA -0.235 4.104 4.340 -0.000 0.000 0.235 258 R C 2.266 178.511 176.300 -0.092 0.000 1.127 258 R CA 1.379 57.361 56.100 -0.197 0.000 0.968 258 R CB -0.829 29.236 30.300 -0.391 0.000 0.861 258 R HN 0.285 nan 8.270 nan 0.000 0.440 259 Y N 1.019 121.262 120.300 -0.095 0.000 2.102 259 Y HA -0.334 4.216 4.550 -0.000 0.000 0.280 259 Y C 1.855 177.718 175.900 -0.062 0.000 1.178 259 Y CA 2.197 60.261 58.100 -0.059 0.000 1.146 259 Y CB -0.212 38.237 38.460 -0.018 0.000 0.968 259 Y HN 0.157 nan 8.280 nan 0.000 0.504 260 Q N 0.054 119.774 119.800 -0.132 0.000 2.046 260 Q HA -0.133 4.207 4.340 -0.000 0.000 0.200 260 Q C 2.565 178.449 176.000 -0.194 0.000 0.975 260 Q CA 1.675 57.351 55.803 -0.212 0.000 0.836 260 Q CB -0.712 27.981 28.738 -0.075 0.000 0.896 260 Q HN 0.551 nan 8.270 nan 0.000 0.428 261 L N 0.674 121.800 121.223 -0.162 0.000 2.042 261 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 261 L C 2.345 179.127 176.870 -0.146 0.000 1.076 261 L CA 1.360 56.110 54.840 -0.151 0.000 0.749 261 L CB -0.456 41.480 42.059 -0.204 0.000 0.893 261 L HN 0.299 nan 8.230 nan 0.000 0.432 262 Q N -0.065 119.632 119.800 -0.172 0.000 2.472 262 Q HA -0.107 4.233 4.340 -0.000 0.000 0.208 262 Q C 1.508 177.414 176.000 -0.156 0.000 0.958 262 Q CA 0.494 56.209 55.803 -0.146 0.000 0.932 262 Q CB 0.163 28.822 28.738 -0.131 0.000 1.007 262 Q HN 0.572 nan 8.270 nan 0.000 0.508 263 R N -1.446 118.924 120.500 -0.218 0.000 2.509 263 R HA 0.255 4.595 4.340 -0.000 0.000 0.300 263 R C 0.595 176.802 176.300 -0.155 0.000 0.985 263 R CA 0.567 56.539 56.100 -0.214 0.000 1.092 263 R CB 0.385 30.476 30.300 -0.349 0.000 1.237 263 R HN 0.073 nan 8.270 nan 0.000 0.546 264 G N 0.960 109.687 108.800 -0.122 0.000 2.137 264 G HA2 -0.220 3.739 3.960 -0.000 0.000 0.237 264 G HA3 -0.220 3.739 3.960 -0.000 0.000 0.237 264 G C -0.244 174.610 174.900 -0.076 0.000 1.002 264 G CA 0.092 45.142 45.100 -0.083 0.000 0.702 264 G HN 0.179 nan 8.290 nan 0.000 0.515 265 V N 0.518 120.376 119.914 -0.093 0.000 2.435 265 V HA 0.579 4.698 4.120 -0.000 0.000 0.290 265 V C 0.857 176.925 176.094 -0.044 0.000 1.030 265 V CA -0.902 61.356 62.300 -0.070 0.000 0.881 265 V CB 1.951 33.716 31.823 -0.097 0.000 0.983 265 V HN 0.228 nan 8.190 nan 0.000 0.445 266 V N 5.448 125.355 119.914 -0.011 0.000 2.530 266 V HA 0.326 4.446 4.120 -0.000 0.000 0.282 266 V C 0.078 176.178 176.094 0.010 0.000 1.048 266 V CA -0.038 62.273 62.300 0.018 0.000 0.997 266 V CB 1.577 33.434 31.823 0.056 0.000 0.987 266 V HN 0.606 nan 8.190 nan 0.000 0.477 267 V N 7.217 127.131 119.914 0.001 0.000 2.604 267 V HA 0.576 4.696 4.120 -0.000 0.000 0.305 267 V C -0.428 175.667 176.094 0.001 0.000 1.043 267 V CA -0.512 61.789 62.300 0.002 0.000 0.888 267 V CB 1.861 33.680 31.823 -0.007 0.000 0.995 267 V HN 0.738 nan 8.190 nan 0.000 0.429 268 L N 5.715 126.945 121.223 0.012 0.000 2.360 268 L HA 0.924 5.264 4.340 -0.000 0.000 0.271 268 L C 0.056 176.958 176.870 0.054 0.000 1.057 268 L CA -0.531 54.314 54.840 0.009 0.000 0.803 268 L CB 1.763 43.820 42.059 -0.003 0.000 1.207 268 L HN 0.754 nan 8.230 nan 0.000 0.445 269 A N 2.372 125.236 122.820 0.074 0.000 2.402 269 A HA 0.457 4.777 4.320 -0.000 0.000 0.291 269 A C -1.031 176.531 177.584 -0.036 0.000 1.051 269 A CA -0.665 51.414 52.037 0.070 0.000 0.716 269 A CB 1.487 20.590 19.000 0.171 0.000 1.223 269 A HN 0.543 nan 8.150 nan 0.000 0.425 270 K N 1.694 122.039 120.400 -0.092 0.000 2.227 270 K HA 0.595 4.915 4.320 -0.000 0.000 0.280 270 K C -0.885 175.705 176.600 -0.017 0.000 1.041 270 K CA 0.154 56.325 56.287 -0.192 0.000 0.905 270 K CB 1.153 33.541 32.500 -0.186 0.000 1.068 270 K HN 0.700 nan 8.250 nan 0.000 0.470 271 S N 3.944 119.707 115.700 0.104 0.000 2.543 271 S HA 0.408 4.877 4.470 -0.000 0.000 0.271 271 S C -1.211 173.640 174.600 0.417 0.000 1.148 271 S CA -0.552 57.784 58.200 0.227 0.000 0.914 271 S CB 0.546 63.864 63.200 0.197 0.000 1.096 271 S HN 0.535 nan 8.310 nan 0.000 0.471 272 Y N 2.904 123.243 120.300 0.065 0.000 2.681 272 Y HA 0.430 4.979 4.550 -0.000 0.000 0.267 272 Y C 0.853 176.783 175.900 0.050 0.000 1.166 272 Y CA -0.630 57.511 58.100 0.069 0.000 1.209 272 Y CB 0.262 38.730 38.460 0.013 0.000 1.161 272 Y HN 0.606 nan 8.280 nan 0.000 0.534 273 N N 0.970 119.771 118.700 0.168 0.000 2.372 273 N HA 0.038 4.778 4.740 -0.000 0.000 0.291 273 N C 0.910 176.463 175.510 0.072 0.000 1.024 273 N CA 0.127 53.237 53.050 0.100 0.000 0.873 273 N CB 1.445 39.985 38.487 0.088 0.000 1.206 273 N HN 0.373 nan 8.380 nan 0.000 0.486 274 E N 2.077 122.303 120.200 0.043 0.000 2.051 274 E HA -0.238 4.112 4.350 -0.000 0.000 0.192 274 E C 1.375 178.000 176.600 0.042 0.000 0.991 274 E CA 1.257 57.673 56.400 0.027 0.000 0.799 274 E CB 0.168 29.876 29.700 0.014 0.000 0.748 274 E HN 0.603 nan 8.360 nan 0.000 0.449 275 Q N 0.727 120.553 119.800 0.044 0.000 2.084 275 Q HA -0.199 4.141 4.340 -0.000 0.000 0.202 275 Q C 2.165 178.203 176.000 0.063 0.000 0.978 275 Q CA 1.564 57.394 55.803 0.046 0.000 0.844 275 Q CB -0.075 28.684 28.738 0.036 0.000 0.898 275 Q HN 0.159 nan 8.270 nan 0.000 0.426 276 R N -0.248 120.296 120.500 0.073 0.000 2.090 276 R HA 0.045 4.385 4.340 -0.000 0.000 0.228 276 R C 2.465 178.847 176.300 0.137 0.000 1.110 276 R CA 0.913 57.069 56.100 0.093 0.000 0.973 276 R CB -0.167 30.185 30.300 0.087 0.000 0.869 276 R HN 0.285 nan 8.270 nan 0.000 0.440 277 I N 0.273 120.926 120.570 0.138 0.000 2.151 277 I HA -0.357 3.813 4.170 -0.000 0.000 0.243 277 I C 2.279 178.546 176.117 0.250 0.000 1.080 277 I CA 1.547 62.954 61.300 0.178 0.000 1.339 277 I CB -0.213 37.814 38.000 0.044 0.000 1.039 277 I HN 0.163 nan 8.210 nan 0.000 0.409 278 R N 0.180 120.771 120.500 0.151 0.000 2.092 278 R HA -0.196 4.144 4.340 -0.000 0.000 0.231 278 R C 2.236 178.604 176.300 0.112 0.000 1.119 278 R CA 1.374 57.548 56.100 0.123 0.000 0.970 278 R CB -0.313 30.030 30.300 0.072 0.000 0.864 278 R HN 0.461 nan 8.270 nan 0.000 0.440 279 E N 0.791 121.054 120.200 0.106 0.000 2.077 279 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 279 E C 1.373 178.039 176.600 0.109 0.000 0.989 279 E CA 1.095 57.547 56.400 0.087 0.000 0.800 279 E CB 0.103 29.844 29.700 0.068 0.000 0.746 279 E HN 0.243 nan 8.360 nan 0.000 0.452 280 N N 0.700 119.501 118.700 0.169 0.000 2.309 280 N HA -0.142 4.597 4.740 -0.000 0.000 0.182 280 N C 1.752 177.329 175.510 0.112 0.000 1.018 280 N CA 0.692 53.856 53.050 0.189 0.000 0.876 280 N CB -0.174 38.508 38.487 0.325 0.000 0.972 280 N HN 0.277 nan 8.380 nan 0.000 0.434 281 I N 1.089 121.701 120.570 0.070 0.000 3.291 281 I HA -0.099 4.071 4.170 -0.000 0.000 0.279 281 I C 1.308 177.461 176.117 0.060 0.000 1.294 281 I CA 0.544 61.802 61.300 -0.071 0.000 1.428 281 I CB 0.065 37.909 38.000 -0.259 0.000 1.070 281 I HN 0.057 nan 8.210 nan 0.000 0.478 282 Q N -0.593 119.248 119.800 0.068 0.000 2.482 282 Q HA -0.064 4.276 4.340 -0.000 0.000 0.209 282 Q C 2.140 178.225 176.000 0.141 0.000 0.961 282 Q CA 0.380 56.246 55.803 0.105 0.000 0.945 282 Q CB 0.129 28.922 28.738 0.091 0.000 1.012 282 Q HN 0.457 nan 8.270 nan 0.000 0.515 283 V N -0.028 119.893 119.914 0.011 0.000 2.688 283 V HA -0.219 3.901 4.120 -0.000 0.000 0.256 283 V C 1.040 176.915 176.094 -0.366 0.000 1.084 283 V CA 1.560 63.782 62.300 -0.130 0.000 1.103 283 V CB -0.323 31.299 31.823 -0.335 0.000 0.688 283 V HN 0.322 nan 8.190 nan 0.000 0.480 284 F N 0.175 120.083 119.950 -0.070 0.000 2.811 284 F HA 0.188 4.715 4.527 -0.000 0.000 0.301 284 F C 2.101 177.863 175.800 -0.064 0.000 1.151 284 F CA 0.524 58.458 58.000 -0.111 0.000 1.412 284 F CB -0.065 38.854 39.000 -0.134 0.000 1.113 284 F HN 0.281 nan 8.300 nan 0.000 0.579 285 E N -0.333 119.962 120.200 0.157 0.000 2.474 285 E HA 0.101 4.451 4.350 -0.000 0.000 0.195 285 E C -0.153 176.586 176.600 0.233 0.000 1.039 285 E CA 0.066 56.569 56.400 0.173 0.000 0.881 285 E CB 0.313 30.113 29.700 0.168 0.000 0.970 285 E HN 0.399 nan 8.360 nan 0.000 0.486 286 F N -0.892 119.049 119.950 -0.015 0.000 2.662 286 F HA 0.533 5.060 4.527 -0.000 0.000 0.312 286 F C -1.422 174.340 175.800 -0.064 0.000 1.113 286 F CA -1.243 56.741 58.000 -0.026 0.000 0.951 286 F CB 1.245 40.224 39.000 -0.034 0.000 1.344 286 F HN -0.385 nan 8.300 nan 0.000 0.462 287 Q N 2.093 121.787 119.800 -0.176 0.000 2.394 287 Q HA 0.609 4.948 4.340 -0.000 0.000 0.273 287 Q C -1.440 174.459 176.000 -0.168 0.000 1.089 287 Q CA -1.072 54.567 55.803 -0.273 0.000 0.812 287 Q CB 3.252 31.936 28.738 -0.089 0.000 1.353 287 Q HN 0.673 nan 8.270 nan 0.000 0.438 288 L N 1.621 122.715 121.223 -0.214 0.000 2.350 288 L HA 0.343 4.683 4.340 -0.000 0.000 0.275 288 L C 0.822 177.723 176.870 0.052 0.000 1.099 288 L CA -0.503 54.301 54.840 -0.060 0.000 0.808 288 L CB 0.948 42.984 42.059 -0.039 0.000 1.149 288 L HN 0.732 nan 8.230 nan 0.000 0.442 289 T N -1.180 113.462 114.554 0.146 0.000 2.766 289 T HA 0.078 4.428 4.350 -0.000 0.000 0.295 289 T C 1.258 176.004 174.700 0.077 0.000 1.024 289 T CA -0.437 61.727 62.100 0.108 0.000 1.018 289 T CB 1.030 69.971 68.868 0.121 0.000 1.002 289 T HN 0.595 nan 8.240 nan 0.000 0.532 290 S N 1.091 116.824 115.700 0.055 0.000 2.374 290 S HA -0.153 4.317 4.470 -0.000 0.000 0.227 290 S C 1.932 176.566 174.600 0.057 0.000 1.037 290 S CA 1.774 60.002 58.200 0.046 0.000 1.024 290 S CB -0.544 62.676 63.200 0.033 0.000 0.861 290 S HN 0.853 nan 8.310 nan 0.000 0.456 291 E N 1.208 121.444 120.200 0.059 0.000 2.107 291 E HA -0.064 4.286 4.350 -0.000 0.000 0.191 291 E C 1.685 178.328 176.600 0.072 0.000 0.982 291 E CA 0.905 57.339 56.400 0.057 0.000 0.809 291 E CB -0.252 29.476 29.700 0.047 0.000 0.756 291 E HN 0.349 nan 8.360 nan 0.000 0.459 292 D N 0.027 120.485 120.400 0.097 0.000 2.123 292 D HA -0.158 4.482 4.640 -0.000 0.000 0.196 292 D C 1.733 178.098 176.300 0.108 0.000 0.992 292 D CA 1.036 55.106 54.000 0.117 0.000 0.833 292 D CB -0.097 40.809 40.800 0.178 0.000 0.954 292 D HN 0.152 nan 8.370 nan 0.000 0.455 293 M N 0.160 119.833 119.600 0.123 0.000 2.229 293 M HA -0.098 4.382 4.480 -0.000 0.000 0.264 293 M C 2.003 178.403 176.300 0.167 0.000 1.063 293 M CA 0.985 56.395 55.300 0.183 0.000 1.114 293 M CB -0.529 32.155 32.600 0.140 0.000 1.387 293 M HN -0.132 nan 8.290 nan 0.000 0.420 294 K N 0.370 120.831 120.400 0.102 0.000 2.062 294 K HA -0.002 4.317 4.320 -0.000 0.000 0.205 294 K C 1.932 178.566 176.600 0.058 0.000 1.051 294 K CA 0.763 57.097 56.287 0.077 0.000 0.941 294 K CB -0.564 31.968 32.500 0.055 0.000 0.719 294 K HN 0.082 nan 8.250 nan 0.000 0.440 295 V N 1.027 120.970 119.914 0.048 0.000 2.287 295 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 295 V C 2.143 178.236 176.094 -0.003 0.000 1.053 295 V CA 1.735 64.052 62.300 0.028 0.000 1.027 295 V CB -0.395 31.447 31.823 0.032 0.000 0.646 295 V HN 0.243 nan 8.190 nan 0.000 0.447 296 L N -0.413 120.786 121.223 -0.039 0.000 2.201 296 L HA -0.135 4.205 4.340 -0.000 0.000 0.212 296 L C 2.238 178.982 176.870 -0.210 0.000 1.105 296 L CA 1.158 55.866 54.840 -0.220 0.000 0.775 296 L CB -0.687 41.083 42.059 -0.481 0.000 0.913 296 L HN 0.318 nan 8.230 nan 0.000 0.440 297 D N 0.355 120.762 120.400 0.012 0.000 2.178 297 D HA -0.125 4.514 4.640 -0.000 0.000 0.201 297 D C 2.129 178.461 176.300 0.054 0.000 0.980 297 D CA 1.446 55.508 54.000 0.103 0.000 0.842 297 D CB -0.210 40.671 40.800 0.136 0.000 0.948 297 D HN 0.343 nan 8.370 nan 0.000 0.472 298 G N 0.111 108.930 108.800 0.032 0.000 2.776 298 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.209 298 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.209 298 G C 1.516 176.436 174.900 0.034 0.000 1.145 298 G CA -0.081 45.036 45.100 0.029 0.000 0.791 298 G HN 0.257 nan 8.290 nan 0.000 0.530 299 L N -0.216 121.032 121.223 0.042 0.000 2.418 299 L HA 0.104 4.444 4.340 -0.000 0.000 0.218 299 L C 1.121 178.081 176.870 0.149 0.000 1.125 299 L CA -0.382 54.523 54.840 0.107 0.000 0.835 299 L CB -0.329 41.811 42.059 0.135 0.000 0.953 299 L HN 0.124 nan 8.230 nan 0.000 0.454 300 N N 1.009 119.775 118.700 0.111 0.000 2.411 300 N HA -0.083 4.657 4.740 -0.000 0.000 0.261 300 N C 0.701 176.248 175.510 0.061 0.000 1.248 300 N CA 0.631 53.751 53.050 0.117 0.000 0.885 300 N CB 0.467 39.004 38.487 0.084 0.000 1.062 300 N HN 0.046 nan 8.380 nan 0.000 0.471 301 R N 1.799 122.337 120.500 0.064 0.000 2.531 301 R HA 0.243 4.583 4.340 -0.000 0.000 0.316 301 R C -0.360 175.968 176.300 0.046 0.000 0.955 301 R CA -0.395 55.706 56.100 0.002 0.000 1.120 301 R CB 0.124 30.349 30.300 -0.124 0.000 1.361 301 R HN 0.628 nan 8.270 nan 0.000 0.534 302 N N 0.655 119.392 118.700 0.062 0.000 2.721 302 N HA -0.284 4.456 4.740 -0.000 0.000 0.249 302 N C -1.130 174.392 175.510 0.020 0.000 1.072 302 N CA 1.062 54.132 53.050 0.033 0.000 0.710 302 N CB -1.372 37.123 38.487 0.012 0.000 0.993 302 N HN 0.325 nan 8.380 nan 0.000 0.547 303 Y N 1.047 121.343 120.300 -0.007 0.000 2.383 303 Y HA 0.294 4.843 4.550 -0.000 0.000 0.344 303 Y C 0.750 176.619 175.900 -0.051 0.000 0.986 303 Y CA -0.649 57.412 58.100 -0.066 0.000 1.175 303 Y CB 0.618 38.991 38.460 -0.144 0.000 1.152 303 Y HN 0.018 nan 8.280 nan 0.000 0.511 304 R N 5.229 125.334 120.500 -0.660 0.000 2.295 304 R HA 0.201 4.540 4.340 -0.000 0.000 0.324 304 R C -0.521 175.547 176.300 -0.386 0.000 0.968 304 R CA -0.295 55.592 56.100 -0.356 0.000 0.837 304 R CB 0.578 30.679 30.300 -0.331 0.000 1.133 304 R HN 0.857 nan 8.270 nan 0.000 0.450 305 Y N 2.274 122.638 120.300 0.106 0.000 2.231 305 Y HA 0.020 4.570 4.550 -0.000 0.000 0.294 305 Y C 1.006 177.008 175.900 0.169 0.000 1.120 305 Y CA 0.486 58.710 58.100 0.207 0.000 1.141 305 Y CB 0.614 39.233 38.460 0.266 0.000 1.022 305 Y HN 0.204 nan 8.280 nan 0.000 0.523 306 V N 1.588 121.692 119.914 0.315 0.000 2.267 306 V HA 0.042 4.162 4.120 -0.000 0.000 0.254 306 V C 0.607 176.812 176.094 0.185 0.000 1.144 306 V CA -0.120 62.359 62.300 0.298 0.000 0.992 306 V CB 0.149 32.175 31.823 0.338 0.000 1.199 306 V HN 0.144 nan 8.190 nan 0.000 0.493 307 V N 4.194 124.247 119.914 0.230 0.000 2.992 307 V HA 0.027 4.146 4.120 -0.000 0.000 0.250 307 V C 1.482 177.830 176.094 0.422 0.000 1.090 307 V CA 0.398 62.857 62.300 0.266 0.000 1.101 307 V CB -0.351 31.581 31.823 0.182 0.000 0.743 307 V HN 0.870 nan 8.190 nan 0.000 0.468 308 M N 1.368 121.130 119.600 0.270 0.000 2.360 308 M HA -0.206 4.274 4.480 -0.000 0.000 0.202 308 M C 0.851 176.962 176.300 -0.315 0.000 0.390 308 M CA 1.096 56.326 55.300 -0.117 0.000 0.470 308 M CB -2.117 30.430 32.600 -0.089 0.000 1.637 308 M HN 0.729 nan 8.290 nan 0.000 0.885 309 D N -0.096 120.265 120.400 -0.065 0.000 2.350 309 D HA -0.147 4.493 4.640 -0.000 0.000 0.216 309 D C 1.390 177.644 176.300 -0.077 0.000 0.968 309 D CA 1.401 55.368 54.000 -0.055 0.000 0.894 309 D CB -0.818 40.018 40.800 0.059 0.000 0.909 309 D HN 0.703 nan 8.370 nan 0.000 0.520 310 F N -0.654 119.342 119.950 0.077 0.000 2.699 310 F HA 0.259 4.786 4.527 -0.000 0.000 0.298 310 F C 1.497 177.364 175.800 0.112 0.000 1.154 310 F CA 0.018 58.062 58.000 0.073 0.000 1.457 310 F CB -0.456 38.593 39.000 0.080 0.000 1.106 310 F HN -0.099 nan 8.300 nan 0.000 0.585 311 L N -0.210 120.849 121.223 -0.274 0.000 2.769 311 L HA 0.259 4.598 4.340 -0.000 0.000 0.240 311 L C 1.842 178.542 176.870 -0.285 0.000 1.163 311 L CA -0.075 54.698 54.840 -0.112 0.000 0.962 311 L CB -0.193 41.723 42.059 -0.239 0.000 1.258 311 L HN 0.214 nan 8.230 nan 0.000 0.513 312 M N -0.030 119.261 119.600 -0.516 0.000 2.213 312 M HA -0.177 4.302 4.480 -0.000 0.000 0.263 312 M C 0.935 176.978 176.300 -0.428 0.000 1.062 312 M CA 1.591 56.334 55.300 -0.928 0.000 1.105 312 M CB -0.077 32.128 32.600 -0.658 0.000 1.385 312 M HN 0.214 nan 8.290 nan 0.000 0.417 313 D N -1.079 119.243 120.400 -0.130 0.000 2.349 313 D HA -0.039 4.600 4.640 -0.000 0.000 0.224 313 D C 0.512 176.756 176.300 -0.093 0.000 1.029 313 D CA 0.457 54.458 54.000 0.001 0.000 0.879 313 D CB -0.327 40.572 40.800 0.166 0.000 0.906 313 D HN 0.249 nan 8.370 nan 0.000 0.528 314 H N 0.975 119.730 119.070 -0.525 0.000 2.886 314 H HA 0.022 4.578 4.556 -0.000 0.000 0.329 314 H C -1.463 173.624 175.328 -0.401 0.000 1.044 314 H CA -1.265 54.220 56.048 -0.937 0.000 1.456 314 H CB 1.556 30.709 29.762 -1.015 0.000 1.464 314 H HN -0.148 nan 8.280 nan 0.000 0.573 315 P HA -0.150 nan 4.420 nan 0.000 0.217 315 P C 0.333 177.635 177.300 0.005 0.000 1.151 315 P CA 1.453 64.513 63.100 -0.067 0.000 0.849 315 P CB 0.361 32.001 31.700 -0.101 0.000 0.787 316 D N -2.834 117.640 120.400 0.123 0.000 2.427 316 D HA 0.015 4.654 4.640 -0.000 0.000 0.224 316 D C 0.153 176.286 176.300 -0.279 0.000 1.157 316 D CA -0.396 53.529 54.000 -0.126 0.000 0.828 316 D CB -0.661 40.023 40.800 -0.193 0.000 0.974 316 D HN 0.196 nan 8.370 nan 0.000 0.498 317 Y N 3.200 123.306 120.300 -0.325 0.000 2.802 317 Y HA -0.000 4.549 4.550 -0.000 0.000 0.333 317 Y C -1.345 174.317 175.900 -0.396 0.000 1.244 317 Y CA -1.162 56.702 58.100 -0.393 0.000 1.558 317 Y CB 0.935 39.232 38.460 -0.272 0.000 1.233 317 Y HN -0.042 nan 8.280 nan 0.000 0.547 318 P HA -0.022 nan 4.420 nan 0.000 0.239 318 P C 0.359 177.277 177.300 -0.637 0.000 1.188 318 P CA 0.917 63.515 63.100 -0.836 0.000 0.794 318 P CB 0.204 31.373 31.700 -0.885 0.000 0.937 319 F N 0.333 119.842 119.950 -0.735 0.000 2.693 319 F HA 0.156 4.682 4.527 -0.000 0.000 0.303 319 F C 2.069 177.832 175.800 -0.062 0.000 1.097 319 F CA -0.065 57.728 58.000 -0.345 0.000 1.330 319 F CB -1.131 37.677 39.000 -0.320 0.000 1.067 319 F HN -0.037 nan 8.300 nan 0.000 0.565 320 S N -2.127 113.660 115.700 0.145 0.000 2.439 320 S HA -0.004 4.465 4.470 -0.000 0.000 0.224 320 S C 0.516 175.162 174.600 0.076 0.000 1.029 320 S CA -0.067 58.237 58.200 0.174 0.000 0.946 320 S CB -0.299 63.019 63.200 0.196 0.000 0.797 320 S HN 0.060 nan 8.310 nan 0.000 0.504 321 D N 2.185 122.596 120.400 0.019 0.000 2.400 321 D HA 0.122 4.762 4.640 -0.000 0.000 0.238 321 D C 1.124 177.450 176.300 0.043 0.000 1.157 321 D CA 0.066 54.059 54.000 -0.012 0.000 0.889 321 D CB 0.413 41.155 40.800 -0.097 0.000 1.199 321 D HN 0.372 nan 8.370 nan 0.000 0.436 322 E N 0.952 121.185 120.200 0.055 0.000 2.049 322 E HA -0.201 4.149 4.350 -0.000 0.000 0.198 322 E C -0.023 176.719 176.600 0.236 0.000 1.007 322 E CA 1.452 57.935 56.400 0.139 0.000 0.809 322 E CB 0.193 30.006 29.700 0.188 0.000 0.749 322 E HN 0.628 nan 8.360 nan 0.000 0.450 323 Y N 0.000 120.343 120.300 0.072 0.000 2.660 323 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 323 Y CA 0.000 58.150 58.100 0.083 0.000 1.940 323 Y CB 0.000 38.488 38.460 0.047 0.000 1.050 323 Y HN 0.000 nan 8.280 nan 0.000 0.758