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 3cjt_1_M DATA FIRST_RESID 1 DATA SEQUENCE MWVYRLKGTL EALDPILPGL FDGGARGLWE REGEVWAFFP APVDLPYEGV DATA SEQUENCE WEEVGDEDWL EAWRRDLKPA LAPPFVVLAP WHTWEGAEIP LVIEPGMAFG DATA SEQUENCE TGHAETTRLA LKALARHLRP GDKVLDLGTG SGVLAIAAEK LGGKALGVDI DATA SEQUENCE DPMVLPQAEA NAKRNGVRPR FLEGSLEAAL PFGPFDLLVA NLYAELHAAL DATA SEQUENCE APRYREALVP GGRALLTGIL KDRAPLVREA MAGAGFRPLE EAAEGEWVLL DATA SEQUENCE AYGR 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 0.000 176.394 176.300 0.156 0.000 1.140 1 M CA 0.000 55.448 55.300 0.246 0.000 0.988 1 M CB 0.000 32.793 32.600 0.321 0.000 1.302 2 W N 1.375 122.890 121.300 0.359 0.000 2.689 2 W HA 0.751 5.411 4.660 -0.000 0.000 0.340 2 W C -0.917 175.871 176.519 0.449 0.000 1.060 2 W CA -0.495 57.080 57.345 0.383 0.000 1.218 2 W CB 1.701 31.367 29.460 0.344 0.000 1.410 2 W HN 0.376 nan 8.180 nan 0.000 0.528 3 V N 3.694 123.900 119.914 0.488 0.000 2.656 3 V HA 0.472 4.592 4.120 -0.000 0.000 0.307 3 V C -1.937 174.094 176.094 -0.104 0.000 1.051 3 V CA -1.016 61.298 62.300 0.024 0.000 0.893 3 V CB 1.517 33.060 31.823 -0.465 0.000 0.999 3 V HN 0.405 nan 8.190 nan 0.000 0.426 4 Y N 6.802 126.786 120.300 -0.527 0.000 2.369 4 Y HA 0.632 5.182 4.550 -0.000 0.000 0.337 4 Y C 0.339 175.864 175.900 -0.626 0.000 0.961 4 Y CA -0.603 56.950 58.100 -0.912 0.000 1.186 4 Y CB 0.941 38.644 38.460 -1.262 0.000 1.139 4 Y HN 0.613 nan 8.280 nan 0.000 0.494 5 R N 6.454 126.435 120.500 -0.866 0.000 2.294 5 R HA 0.593 4.933 4.340 -0.000 0.000 0.319 5 R C -1.510 174.421 176.300 -0.614 0.000 0.984 5 R CA -0.652 55.000 56.100 -0.746 0.000 0.861 5 R CB 1.046 30.872 30.300 -0.790 0.000 1.104 5 R HN 0.635 nan 8.270 nan 0.000 0.451 6 L N 2.671 123.666 121.223 -0.381 0.000 2.356 6 L HA 0.387 4.727 4.340 -0.000 0.000 0.277 6 L C 0.019 176.804 176.870 -0.141 0.000 0.996 6 L CA -0.744 53.933 54.840 -0.273 0.000 0.822 6 L CB 1.897 43.834 42.059 -0.203 0.000 1.256 6 L HN 0.389 nan 8.230 nan 0.000 0.413 7 K N 2.655 122.981 120.400 -0.123 0.000 2.437 7 K HA 0.360 4.680 4.320 -0.000 0.000 0.277 7 K C 0.255 176.826 176.600 -0.049 0.000 1.073 7 K CA 1.005 57.250 56.287 -0.071 0.000 1.105 7 K CB 0.047 32.509 32.500 -0.064 0.000 0.881 7 K HN 0.875 nan 8.250 nan 0.000 0.475 8 G N 1.771 110.551 108.800 -0.032 0.000 2.357 8 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.643 8 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.643 8 G C -0.479 174.413 174.900 -0.012 0.000 1.358 8 G CA -0.534 44.553 45.100 -0.021 0.000 0.986 8 G HN 0.635 nan 8.290 nan 0.000 0.620 9 T N -0.897 113.653 114.554 -0.006 0.000 2.849 9 T HA 0.570 4.920 4.350 -0.000 0.000 0.284 9 T C 1.933 176.639 174.700 0.011 0.000 1.004 9 T CA -0.057 62.045 62.100 0.003 0.000 1.021 9 T CB 1.306 70.176 68.868 0.004 0.000 1.013 9 T HN 0.776 nan 8.240 nan 0.000 0.527 10 L N 0.237 121.476 121.223 0.026 0.000 2.127 10 L HA -0.091 4.249 4.340 -0.000 0.000 0.211 10 L C 2.946 179.830 176.870 0.023 0.000 1.089 10 L CA 1.870 56.731 54.840 0.035 0.000 0.757 10 L CB -0.587 41.507 42.059 0.057 0.000 0.899 10 L HN 0.925 nan 8.230 nan 0.000 0.434 11 E N 0.439 120.649 120.200 0.017 0.000 2.017 11 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 11 E C 2.228 178.832 176.600 0.006 0.000 0.997 11 E CA 1.363 57.770 56.400 0.011 0.000 0.804 11 E CB -0.104 29.602 29.700 0.009 0.000 0.757 11 E HN 0.390 nan 8.360 nan 0.000 0.448 12 A N 0.793 123.614 122.820 0.003 0.000 1.972 12 A HA -0.084 4.236 4.320 -0.000 0.000 0.219 12 A C 2.128 179.709 177.584 -0.004 0.000 1.169 12 A CA 1.115 53.152 52.037 -0.001 0.000 0.635 12 A CB -0.494 18.504 19.000 -0.004 0.000 0.810 12 A HN 0.375 nan 8.150 nan 0.000 0.446 13 L N -0.638 120.580 121.223 -0.008 0.000 2.591 13 L HA -0.022 4.318 4.340 -0.000 0.000 0.228 13 L C 1.737 178.592 176.870 -0.024 0.000 1.133 13 L CA 0.453 55.280 54.840 -0.023 0.000 0.880 13 L CB -0.408 41.631 42.059 -0.032 0.000 1.033 13 L HN 0.355 nan 8.230 nan 0.000 0.450 14 D N 1.621 122.018 120.400 -0.005 0.000 2.248 14 D HA -0.229 4.411 4.640 -0.000 0.000 0.189 14 D C -0.626 175.672 176.300 -0.003 0.000 1.011 14 D CA 2.082 56.084 54.000 0.003 0.000 0.868 14 D CB -0.581 40.224 40.800 0.007 0.000 0.931 14 D HN 0.177 nan 8.370 nan 0.000 0.449 15 P HA -0.014 nan 4.420 nan 0.000 0.220 15 P C 1.526 178.814 177.300 -0.020 0.000 1.148 15 P CA 1.065 64.167 63.100 0.003 0.000 0.803 15 P CB -0.323 31.387 31.700 0.018 0.000 0.782 16 I N -5.524 114.985 120.570 -0.102 0.000 3.883 16 I HA 0.094 4.264 4.170 -0.000 0.000 0.326 16 I C 1.526 177.466 176.117 -0.295 0.000 1.283 16 I CA 0.341 61.452 61.300 -0.316 0.000 1.161 16 I CB -0.538 37.080 38.000 -0.636 0.000 1.012 16 I HN -0.201 nan 8.210 nan 0.000 0.421 17 L N 1.057 122.228 121.223 -0.087 0.000 2.095 17 L HA 0.099 4.439 4.340 -0.000 0.000 0.204 17 L C -0.115 176.856 176.870 0.169 0.000 1.080 17 L CA 1.015 55.873 54.840 0.030 0.000 0.759 17 L CB -2.040 40.078 42.059 0.099 0.000 0.914 17 L HN 0.210 nan 8.230 nan 0.000 0.439 18 P HA -0.144 nan 4.420 nan 0.000 0.216 18 P C 1.671 179.089 177.300 0.198 0.000 1.150 18 P CA 1.742 64.947 63.100 0.175 0.000 0.837 18 P CB -0.219 31.535 31.700 0.090 0.000 0.786 19 G N -0.037 108.857 108.800 0.156 0.000 2.469 19 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.219 19 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.219 19 G C 1.495 176.559 174.900 0.273 0.000 1.150 19 G CA 0.709 45.961 45.100 0.254 0.000 0.763 19 G HN 0.235 nan 8.290 nan 0.000 0.561 20 L N -1.015 120.296 121.223 0.146 0.000 2.017 20 L HA -0.003 4.337 4.340 -0.000 0.000 0.208 20 L C 2.743 179.606 176.870 -0.012 0.000 1.073 20 L CA 0.973 55.883 54.840 0.117 0.000 0.745 20 L CB -0.494 41.531 42.059 -0.056 0.000 0.894 20 L HN 0.156 nan 8.230 nan 0.000 0.432 21 F N 0.398 120.356 119.950 0.014 0.000 2.134 21 F HA -0.228 4.299 4.527 -0.000 0.000 0.299 21 F C 2.391 178.210 175.800 0.031 0.000 1.097 21 F CA 1.350 59.337 58.000 -0.021 0.000 1.264 21 F CB -0.423 38.567 39.000 -0.017 0.000 1.001 21 F HN 0.123 nan 8.300 nan 0.000 0.479 22 D N -0.261 120.288 120.400 0.248 0.000 2.263 22 D HA -0.114 4.526 4.640 -0.000 0.000 0.208 22 D C 2.373 178.779 176.300 0.178 0.000 0.971 22 D CA 1.291 55.398 54.000 0.179 0.000 0.867 22 D CB -0.668 40.224 40.800 0.153 0.000 0.929 22 D HN 0.368 nan 8.370 nan 0.000 0.492 23 G N -0.621 108.319 108.800 0.234 0.000 2.650 23 G HA2 0.197 4.157 3.960 -0.000 0.000 0.214 23 G HA3 0.197 4.157 3.960 -0.000 0.000 0.214 23 G C 1.201 176.336 174.900 0.392 0.000 1.136 23 G CA 0.633 45.919 45.100 0.309 0.000 0.789 23 G HN 0.449 nan 8.290 nan 0.000 0.536 24 G N -1.529 107.406 108.800 0.224 0.000 2.205 24 G HA2 0.193 4.153 3.960 -0.000 0.000 0.180 24 G HA3 0.193 4.153 3.960 -0.000 0.000 0.180 24 G C 0.487 175.248 174.900 -0.232 0.000 1.004 24 G CA 0.093 45.276 45.100 0.138 0.000 0.670 24 G HN 1.231 nan 8.290 nan 0.000 0.496 25 A N 0.403 122.717 122.820 -0.843 0.000 2.540 25 A HA 0.567 4.887 4.320 -0.000 0.000 0.239 25 A C 1.447 178.701 177.584 -0.550 0.000 1.061 25 A CA 0.640 51.916 52.037 -1.268 0.000 0.758 25 A CB 0.265 18.419 19.000 -1.410 0.000 0.991 25 A HN 0.271 nan 8.150 nan 0.000 0.502 26 R N 1.201 121.514 120.500 -0.311 0.000 2.312 26 R HA 0.241 4.581 4.340 -0.000 0.000 0.205 26 R C 0.691 177.024 176.300 0.055 0.000 0.904 26 R CA 0.838 56.919 56.100 -0.032 0.000 1.052 26 R CB 0.120 30.441 30.300 0.034 0.000 1.014 26 R HN 1.070 nan 8.270 nan 0.000 0.503 27 G N 0.110 108.863 108.800 -0.078 0.000 2.404 27 G HA2 0.361 4.321 3.960 -0.000 0.000 0.298 27 G HA3 0.361 4.321 3.960 -0.000 0.000 0.298 27 G C -1.648 173.311 174.900 0.098 0.000 1.577 27 G CA -0.865 44.294 45.100 0.097 0.000 0.847 27 G HN -0.028 nan 8.290 nan 0.000 0.598 28 L N -0.038 121.303 121.223 0.196 0.000 2.342 28 L HA 0.792 5.132 4.340 -0.000 0.000 0.271 28 L C -1.100 175.995 176.870 0.374 0.000 1.008 28 L CA -0.919 54.064 54.840 0.239 0.000 0.818 28 L CB 2.584 44.744 42.059 0.168 0.000 1.296 28 L HN 0.606 nan 8.230 nan 0.000 0.427 29 W N 3.071 124.487 121.300 0.192 0.000 2.756 29 W HA 0.343 5.003 4.660 -0.000 0.000 0.333 29 W C -0.665 175.897 176.519 0.070 0.000 1.025 29 W CA -1.176 56.252 57.345 0.138 0.000 1.246 29 W CB 1.351 30.951 29.460 0.232 0.000 1.358 29 W HN 0.524 nan 8.180 nan 0.000 0.444 30 E N 5.982 126.363 120.200 0.301 0.000 2.257 30 E HA 0.332 4.682 4.350 -0.000 0.000 0.278 30 E C 0.097 176.610 176.600 -0.144 0.000 1.049 30 E CA 0.082 56.520 56.400 0.063 0.000 0.876 30 E CB 0.672 30.423 29.700 0.084 0.000 1.035 30 E HN 0.489 nan 8.360 nan 0.000 0.419 31 R N 2.962 123.277 120.500 -0.308 0.000 3.029 31 R HA 0.296 4.636 4.340 -0.000 0.000 0.239 31 R C -0.499 175.676 176.300 -0.207 0.000 1.351 31 R CA -1.059 54.777 56.100 -0.440 0.000 1.052 31 R CB 0.493 30.265 30.300 -0.880 0.000 1.354 31 R HN 0.475 nan 8.270 nan 0.000 0.499 32 E N 1.521 121.608 120.200 -0.187 0.000 1.939 32 E HA 0.049 4.399 4.350 -0.000 0.000 0.259 32 E C 0.536 177.100 176.600 -0.060 0.000 1.259 32 E CA 0.638 56.980 56.400 -0.096 0.000 0.971 32 E CB 0.160 29.812 29.700 -0.081 0.000 1.055 32 E HN 0.903 nan 8.360 nan 0.000 0.420 33 G N 3.478 112.251 108.800 -0.044 0.000 2.143 33 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.249 33 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.249 33 G C 0.102 174.991 174.900 -0.020 0.000 0.981 33 G CA 0.199 45.282 45.100 -0.027 0.000 0.665 33 G HN 0.487 nan 8.290 nan 0.000 0.528 34 E N -1.268 118.922 120.200 -0.015 0.000 2.383 34 E HA 0.565 4.915 4.350 -0.000 0.000 0.275 34 E C -1.014 175.611 176.600 0.042 0.000 0.918 34 E CA -0.988 55.427 56.400 0.025 0.000 0.764 34 E CB 2.833 32.604 29.700 0.117 0.000 1.252 34 E HN 0.103 nan 8.360 nan 0.000 0.449 35 V N 1.799 121.749 119.914 0.060 0.000 2.398 35 V HA 0.282 4.402 4.120 -0.000 0.000 0.286 35 V C -1.167 175.026 176.094 0.166 0.000 1.026 35 V CA -0.632 61.724 62.300 0.094 0.000 0.868 35 V CB 0.685 32.535 31.823 0.045 0.000 0.982 35 V HN 0.570 nan 8.190 nan 0.000 0.443 36 W N 3.624 124.824 121.300 -0.167 0.000 2.314 36 W HA 0.714 5.374 4.660 -0.000 0.000 0.310 36 W C 0.229 176.601 176.519 -0.245 0.000 1.075 36 W CA -0.855 56.322 57.345 -0.280 0.000 1.253 36 W CB 1.386 30.629 29.460 -0.362 0.000 1.238 36 W HN 0.611 nan 8.180 nan 0.000 0.440 37 A N 4.761 127.514 122.820 -0.112 0.000 2.260 37 A HA 0.752 5.072 4.320 -0.000 0.000 0.314 37 A C -1.384 176.170 177.584 -0.050 0.000 1.257 37 A CA -0.518 51.496 52.037 -0.039 0.000 0.871 37 A CB 0.077 19.141 19.000 0.107 0.000 1.166 37 A HN 0.415 nan 8.150 nan 0.000 0.522 38 F N 2.186 122.199 119.950 0.105 0.000 2.404 38 F HA 0.641 5.167 4.527 -0.000 0.000 0.354 38 F C -0.453 175.394 175.800 0.078 0.000 1.122 38 F CA -0.070 58.068 58.000 0.230 0.000 1.080 38 F CB 1.237 40.353 39.000 0.195 0.000 1.131 38 F HN 0.449 nan 8.300 nan 0.000 0.471 39 F N 3.514 123.729 119.950 0.443 0.000 2.577 39 F HA 0.433 4.960 4.527 -0.000 0.000 0.318 39 F C -1.646 174.382 175.800 0.381 0.000 1.065 39 F CA -2.340 55.879 58.000 0.364 0.000 0.929 39 F CB 1.402 40.652 39.000 0.417 0.000 1.237 39 F HN 0.179 nan 8.300 nan 0.000 0.468 40 P HA 0.009 nan 4.420 nan 0.000 0.218 40 P C -0.238 177.282 177.300 0.367 0.000 1.149 40 P CA 1.153 64.466 63.100 0.355 0.000 0.817 40 P CB 0.482 32.316 31.700 0.224 0.000 0.785 41 A N -0.777 122.155 122.820 0.186 0.000 2.572 41 A HA 0.667 4.987 4.320 -0.000 0.000 0.295 41 A C -2.956 174.194 177.584 -0.724 0.000 1.072 41 A CA -1.823 50.063 52.037 -0.252 0.000 0.691 41 A CB 0.966 19.842 19.000 -0.206 0.000 1.291 41 A HN -0.176 nan 8.150 nan 0.000 0.404 42 P HA 0.421 nan 4.420 nan 0.000 0.275 42 P C -0.332 176.143 177.300 -1.375 0.000 1.227 42 P CA 0.023 61.789 63.100 -2.224 0.000 0.781 42 P CB 1.160 31.366 31.700 -2.491 0.000 0.906 43 V N -0.782 118.397 119.914 -1.224 0.000 3.001 43 V HA 0.524 4.644 4.120 -0.000 0.000 0.314 43 V C -0.518 175.380 176.094 -0.327 0.000 1.099 43 V CA -1.028 60.950 62.300 -0.536 0.000 0.989 43 V CB 2.102 33.771 31.823 -0.256 0.000 1.040 43 V HN 0.249 nan 8.190 nan 0.000 0.434 44 D N 3.295 123.564 120.400 -0.220 0.000 2.358 44 D HA 0.503 5.143 4.640 -0.000 0.000 0.258 44 D C -0.436 175.796 176.300 -0.113 0.000 1.223 44 D CA 0.624 54.550 54.000 -0.123 0.000 0.886 44 D CB 1.252 41.980 40.800 -0.119 0.000 1.120 44 D HN 0.525 nan 8.370 nan 0.000 0.482 45 L N 3.814 124.972 121.223 -0.108 0.000 2.370 45 L HA 0.331 4.671 4.340 -0.000 0.000 0.266 45 L C -1.508 175.218 176.870 -0.241 0.000 1.002 45 L CA -1.586 53.111 54.840 -0.238 0.000 0.818 45 L CB 2.702 44.529 42.059 -0.386 0.000 1.325 45 L HN 0.200 nan 8.230 nan 0.000 0.418 46 P HA 0.059 nan 4.420 nan 0.000 0.257 46 P C 0.555 177.682 177.300 -0.288 0.000 1.281 46 P CA 0.479 63.358 63.100 -0.369 0.000 0.826 46 P CB 0.121 31.573 31.700 -0.414 0.000 1.237 47 Y N 0.653 121.022 120.300 0.115 0.000 2.511 47 Y HA 0.121 4.671 4.550 -0.000 0.000 0.279 47 Y C 0.745 176.705 175.900 0.100 0.000 1.157 47 Y CA -0.219 57.961 58.100 0.134 0.000 1.300 47 Y CB -0.250 38.332 38.460 0.204 0.000 1.052 47 Y HN -0.030 nan 8.280 nan 0.000 0.529 48 E N 0.236 120.559 120.200 0.205 0.000 2.416 48 E HA -0.170 4.180 4.350 -0.000 0.000 0.249 48 E C 0.671 177.214 176.600 -0.095 0.000 1.124 48 E CA 0.038 56.476 56.400 0.064 0.000 0.732 48 E CB -1.293 28.428 29.700 0.034 0.000 1.286 48 E HN 0.622 nan 8.360 nan 0.000 0.394 49 G N -0.581 108.017 108.800 -0.337 0.000 2.531 49 G HA2 0.612 4.572 3.960 -0.000 0.000 0.281 49 G HA3 0.612 4.572 3.960 -0.000 0.000 0.281 49 G C -0.305 174.115 174.900 -0.801 0.000 1.382 49 G CA -0.385 44.143 45.100 -0.953 0.000 1.045 49 G HN 0.087 nan 8.290 nan 0.000 0.533 50 V N -0.425 118.970 119.914 -0.865 0.000 2.588 50 V HA 0.350 4.470 4.120 -0.000 0.000 0.304 50 V C -1.226 174.635 176.094 -0.389 0.000 1.042 50 V CA -0.598 61.447 62.300 -0.426 0.000 0.877 50 V CB 1.810 33.475 31.823 -0.263 0.000 0.996 50 V HN 0.680 nan 8.190 nan 0.000 0.425 51 W N 3.047 124.355 121.300 0.013 0.000 2.287 51 W HA 0.555 5.215 4.660 -0.000 0.000 0.313 51 W C 0.442 177.054 176.519 0.155 0.000 1.267 51 W CA 0.099 57.537 57.345 0.155 0.000 1.201 51 W CB 0.769 30.331 29.460 0.170 0.000 1.196 51 W HN 0.538 nan 8.180 nan 0.000 0.536 52 E N 2.739 123.176 120.200 0.395 0.000 2.275 52 E HA 0.130 4.480 4.350 -0.000 0.000 0.270 52 E C -1.275 175.296 176.600 -0.049 0.000 0.882 52 E CA -0.704 55.762 56.400 0.111 0.000 0.758 52 E CB 1.543 31.161 29.700 -0.137 0.000 1.195 52 E HN 0.472 nan 8.360 nan 0.000 0.419 53 E N 2.995 122.880 120.200 -0.525 0.000 2.259 53 E HA 0.165 4.515 4.350 -0.000 0.000 0.281 53 E C 0.599 176.986 176.600 -0.354 0.000 1.027 53 E CA -0.196 55.635 56.400 -0.948 0.000 0.838 53 E CB 1.289 30.127 29.700 -1.437 0.000 1.066 53 E HN 0.465 nan 8.360 nan 0.000 0.401 54 V N 1.420 121.229 119.914 -0.174 0.000 3.212 54 V HA 0.467 4.587 4.120 -0.000 0.000 0.244 54 V C 0.974 177.102 176.094 0.057 0.000 1.151 54 V CA 0.699 63.033 62.300 0.056 0.000 1.119 54 V CB -0.365 31.639 31.823 0.303 0.000 0.838 54 V HN 0.933 nan 8.190 nan 0.000 0.470 55 G N 0.332 109.133 108.800 0.001 0.000 2.501 55 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.213 55 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.213 55 G C -1.289 173.661 174.900 0.083 0.000 1.158 55 G CA 0.129 45.236 45.100 0.012 0.000 1.079 55 G HN 0.635 nan 8.290 nan 0.000 0.586 56 D N 0.176 120.606 120.400 0.050 0.000 2.837 56 D HA 0.631 5.271 4.640 -0.000 0.000 0.220 56 D C -0.881 175.358 176.300 -0.101 0.000 1.236 56 D CA -0.381 53.639 54.000 0.033 0.000 0.838 56 D CB 2.220 43.035 40.800 0.027 0.000 1.647 56 D HN 0.521 nan 8.370 nan 0.000 0.486 57 E N 0.618 120.679 120.200 -0.232 0.000 2.366 57 E HA 0.201 4.551 4.350 -0.000 0.000 0.278 57 E C -1.578 174.717 176.600 -0.509 0.000 0.923 57 E CA -0.788 55.266 56.400 -0.576 0.000 0.761 57 E CB 2.272 31.159 29.700 -1.355 0.000 1.231 57 E HN 0.297 nan 8.360 nan 0.000 0.443 58 D N 2.141 122.317 120.400 -0.373 0.000 2.483 58 D HA 0.073 4.713 4.640 -0.000 0.000 0.220 58 D C 0.183 176.361 176.300 -0.203 0.000 1.173 58 D CA -0.169 53.713 54.000 -0.197 0.000 0.964 58 D CB -0.066 40.671 40.800 -0.105 0.000 1.046 58 D HN 0.432 nan 8.370 nan 0.000 0.517 59 W N 2.813 124.107 121.300 -0.011 0.000 2.374 59 W HA -0.097 4.563 4.660 -0.000 0.000 0.288 59 W C 2.158 178.694 176.519 0.028 0.000 1.218 59 W CA 0.114 57.456 57.345 -0.005 0.000 1.245 59 W CB -0.162 29.263 29.460 -0.059 0.000 1.126 59 W HN 0.377 nan 8.180 nan 0.000 0.545 60 L N -0.108 121.227 121.223 0.186 0.000 2.046 60 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 60 L C 2.461 179.410 176.870 0.132 0.000 1.077 60 L CA 1.646 56.567 54.840 0.136 0.000 0.747 60 L CB -0.829 41.249 42.059 0.032 0.000 0.896 60 L HN 0.052 nan 8.230 nan 0.000 0.432 61 E N 0.176 120.406 120.200 0.049 0.000 2.072 61 E HA -0.221 4.129 4.350 -0.000 0.000 0.191 61 E C 2.227 178.845 176.600 0.031 0.000 0.985 61 E CA 1.070 57.478 56.400 0.013 0.000 0.801 61 E CB 0.027 29.712 29.700 -0.025 0.000 0.750 61 E HN 0.446 nan 8.360 nan 0.000 0.452 62 A N 0.591 123.433 122.820 0.036 0.000 1.908 62 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 62 A C 1.871 179.546 177.584 0.151 0.000 1.181 62 A CA 1.519 53.591 52.037 0.058 0.000 0.627 62 A CB -1.144 17.864 19.000 0.014 0.000 0.818 62 A HN 0.662 nan 8.150 nan 0.000 0.445 63 W N 0.552 121.879 121.300 0.046 0.000 2.378 63 W HA -0.127 4.533 4.660 -0.000 0.000 0.313 63 W C 2.435 178.986 176.519 0.053 0.000 1.197 63 W CA 1.886 59.261 57.345 0.049 0.000 1.304 63 W CB -0.260 29.217 29.460 0.028 0.000 1.148 63 W HN 0.214 nan 8.180 nan 0.000 0.494 64 R N -0.024 120.443 120.500 -0.054 0.000 2.096 64 R HA -0.225 4.115 4.340 -0.000 0.000 0.240 64 R C 2.410 178.666 176.300 -0.074 0.000 1.139 64 R CA 1.997 57.969 56.100 -0.213 0.000 0.952 64 R CB -0.777 29.410 30.300 -0.188 0.000 0.854 64 R HN 0.221 nan 8.270 nan 0.000 0.436 65 R N 0.677 121.161 120.500 -0.026 0.000 2.096 65 R HA -0.170 4.170 4.340 -0.000 0.000 0.240 65 R C 1.062 177.357 176.300 -0.008 0.000 1.139 65 R CA 2.094 58.196 56.100 0.003 0.000 0.952 65 R CB -0.063 30.240 30.300 0.005 0.000 0.854 65 R HN 0.185 nan 8.270 nan 0.000 0.436 66 D N -0.116 120.258 120.400 -0.043 0.000 2.348 66 D HA -0.032 4.608 4.640 -0.000 0.000 0.211 66 D C 0.048 176.300 176.300 -0.080 0.000 0.998 66 D CA 0.183 54.162 54.000 -0.036 0.000 0.873 66 D CB 0.126 40.927 40.800 0.001 0.000 0.925 66 D HN 0.093 nan 8.370 nan 0.000 0.524 67 L N 2.274 123.388 121.223 -0.183 0.000 2.334 67 L HA 0.183 4.523 4.340 -0.000 0.000 0.286 67 L C -0.275 176.657 176.870 0.103 0.000 1.108 67 L CA 0.232 54.967 54.840 -0.176 0.000 0.875 67 L CB -0.137 41.607 42.059 -0.526 0.000 1.246 67 L HN -0.318 nan 8.230 nan 0.000 0.439 68 K N 5.604 126.072 120.400 0.114 0.000 2.118 68 K HA 0.549 4.869 4.320 -0.000 0.000 0.254 68 K C -2.370 174.208 176.600 -0.036 0.000 0.961 68 K CA -2.237 54.052 56.287 0.002 0.000 0.876 68 K CB 0.893 33.397 32.500 0.007 0.000 1.077 68 K HN 0.316 nan 8.250 nan 0.000 0.440 69 P HA -0.095 nan 4.420 nan 0.000 0.261 69 P C -1.019 176.103 177.300 -0.297 0.000 1.165 69 P CA 0.397 63.276 63.100 -0.369 0.000 0.759 69 P CB 0.328 31.745 31.700 -0.472 0.000 0.772 70 A N 4.423 127.014 122.820 -0.382 0.000 2.260 70 A HA 0.383 4.703 4.320 -0.000 0.000 0.312 70 A C -0.580 176.808 177.584 -0.326 0.000 1.321 70 A CA -0.449 51.340 52.037 -0.413 0.000 0.928 70 A CB -0.156 18.437 19.000 -0.678 0.000 1.158 70 A HN 0.432 nan 8.150 nan 0.000 0.542 71 L N 2.601 123.688 121.223 -0.228 0.000 2.290 71 L HA 0.602 4.942 4.340 -0.000 0.000 0.284 71 L C 0.473 177.286 176.870 -0.094 0.000 1.078 71 L CA 0.098 54.841 54.840 -0.161 0.000 0.815 71 L CB 1.050 43.068 42.059 -0.067 0.000 1.162 71 L HN 0.796 nan 8.230 nan 0.000 0.435 72 A N 6.717 129.507 122.820 -0.050 0.000 3.300 72 A HA 0.586 4.906 4.320 -0.000 0.000 0.300 72 A C -2.529 175.098 177.584 0.072 0.000 1.099 72 A CA -1.079 50.969 52.037 0.018 0.000 0.846 72 A CB -0.021 18.993 19.000 0.022 0.000 1.255 72 A HN 0.535 nan 8.150 nan 0.000 0.519 73 P HA 0.021 nan 4.420 nan 0.000 0.263 73 P C -1.891 175.364 177.300 -0.076 0.000 1.175 73 P CA -0.340 62.735 63.100 -0.042 0.000 0.761 73 P CB 0.550 32.231 31.700 -0.031 0.000 0.794 74 P HA 0.068 nan 4.420 nan 0.000 0.253 74 P C -0.434 176.595 177.300 -0.451 0.000 1.260 74 P CA 0.425 63.286 63.100 -0.398 0.000 0.800 74 P CB 0.128 31.505 31.700 -0.539 0.000 1.162 75 F N -0.466 119.438 119.950 -0.078 0.000 2.440 75 F HA 0.443 4.970 4.527 -0.000 0.000 0.328 75 F C 0.611 176.289 175.800 -0.205 0.000 1.070 75 F CA -1.195 56.731 58.000 -0.124 0.000 1.011 75 F CB 1.584 40.513 39.000 -0.120 0.000 1.226 75 F HN -0.366 nan 8.300 nan 0.000 0.491 76 V N 3.337 123.191 119.914 -0.101 0.000 2.487 76 V HA 0.564 4.684 4.120 -0.000 0.000 0.298 76 V C -1.193 174.706 176.094 -0.325 0.000 1.028 76 V CA -0.696 61.365 62.300 -0.398 0.000 0.860 76 V CB 1.890 33.104 31.823 -1.015 0.000 0.991 76 V HN 0.513 nan 8.190 nan 0.000 0.427 77 V N 8.323 128.046 119.914 -0.319 0.000 2.364 77 V HA 0.490 4.610 4.120 -0.000 0.000 0.272 77 V C -0.042 175.914 176.094 -0.231 0.000 1.036 77 V CA -0.299 61.849 62.300 -0.253 0.000 0.880 77 V CB 1.075 32.749 31.823 -0.248 0.000 0.991 77 V HN 0.688 nan 8.190 nan 0.000 0.460 78 L N 3.975 125.093 121.223 -0.174 0.000 2.342 78 L HA 0.842 5.182 4.340 -0.000 0.000 0.271 78 L C 0.457 177.190 176.870 -0.228 0.000 1.008 78 L CA -0.687 54.110 54.840 -0.071 0.000 0.818 78 L CB 1.890 43.897 42.059 -0.088 0.000 1.296 78 L HN 0.670 nan 8.230 nan 0.000 0.427 79 A N 2.481 124.969 122.820 -0.554 0.000 2.322 79 A HA 0.494 4.814 4.320 -0.000 0.000 0.269 79 A C -1.861 175.164 177.584 -0.932 0.000 1.094 79 A CA -1.239 50.119 52.037 -1.132 0.000 0.807 79 A CB 0.121 17.725 19.000 -2.327 0.000 1.047 79 A HN 0.628 nan 8.150 nan 0.000 0.487 80 P HA -0.140 nan 4.420 nan 0.000 0.220 80 P C 0.718 177.959 177.300 -0.098 0.000 1.144 80 P CA 1.784 64.737 63.100 -0.244 0.000 0.800 80 P CB -0.013 31.670 31.700 -0.029 0.000 0.772 81 W N -2.531 118.724 121.300 -0.075 0.000 3.211 81 W HA 0.238 4.898 4.660 -0.000 0.000 0.292 81 W C 0.498 177.050 176.519 0.055 0.000 1.268 81 W CA -0.387 56.948 57.345 -0.017 0.000 1.702 81 W CB -1.711 27.737 29.460 -0.021 0.000 1.092 81 W HN -0.047 nan 8.180 nan 0.000 0.643 82 H N 0.853 119.770 119.070 -0.254 0.000 2.679 82 H HA 0.302 4.858 4.556 -0.000 0.000 0.369 82 H C -0.019 175.331 175.328 0.038 0.000 1.178 82 H CA 0.313 56.304 56.048 -0.095 0.000 1.419 82 H CB 1.198 30.844 29.762 -0.192 0.000 1.458 82 H HN -0.230 nan 8.280 nan 0.000 0.605 83 T N 2.440 117.142 114.554 0.246 0.000 2.887 83 T HA 0.228 4.578 4.350 -0.000 0.000 0.288 83 T C -1.620 173.247 174.700 0.278 0.000 1.021 83 T CA -0.695 61.523 62.100 0.196 0.000 1.000 83 T CB 0.840 69.789 68.868 0.134 0.000 1.034 83 T HN 0.455 nan 8.240 nan 0.000 0.467 84 W N 3.663 124.960 121.300 -0.005 0.000 3.259 84 W HA 0.313 4.973 4.660 -0.000 0.000 0.331 84 W C -0.310 176.199 176.519 -0.017 0.000 1.144 84 W CA -0.636 56.694 57.345 -0.025 0.000 1.227 84 W CB 1.857 31.298 29.460 -0.031 0.000 1.371 84 W HN 0.689 nan 8.180 nan 0.000 0.491 85 E N 2.490 122.392 120.200 -0.496 0.000 2.473 85 E HA 0.140 4.490 4.350 -0.000 0.000 0.204 85 E C 1.235 177.633 176.600 -0.337 0.000 0.994 85 E CA -0.031 56.178 56.400 -0.319 0.000 0.945 85 E CB 0.879 30.418 29.700 -0.268 0.000 0.990 85 E HN 0.494 nan 8.360 nan 0.000 0.493 86 G N 0.780 109.205 108.800 -0.624 0.000 2.570 86 G HA2 0.278 4.238 3.960 -0.000 0.000 0.276 86 G HA3 0.278 4.238 3.960 -0.000 0.000 0.276 86 G C 0.666 175.626 174.900 0.100 0.000 1.346 86 G CA 0.213 45.188 45.100 -0.209 0.000 1.034 86 G HN 0.153 nan 8.290 nan 0.000 0.512 87 A N -1.065 121.830 122.820 0.125 0.000 2.308 87 A HA 0.387 4.707 4.320 -0.000 0.000 0.217 87 A C 0.811 178.456 177.584 0.102 0.000 1.216 87 A CA 0.103 52.194 52.037 0.091 0.000 0.864 87 A CB -0.067 18.953 19.000 0.033 0.000 0.902 87 A HN 0.548 nan 8.150 nan 0.000 0.499 88 E N -0.171 120.142 120.200 0.188 0.000 2.404 88 E HA 0.273 4.623 4.350 -0.000 0.000 0.261 88 E C -0.365 176.250 176.600 0.026 0.000 1.074 88 E CA 0.062 56.505 56.400 0.073 0.000 0.917 88 E CB 0.489 30.232 29.700 0.070 0.000 0.965 88 E HN 0.415 nan 8.360 nan 0.000 0.433 89 I N 5.457 125.991 120.570 -0.060 0.000 2.578 89 I HA 0.055 4.225 4.170 -0.000 0.000 0.286 89 I C -1.848 174.313 176.117 0.073 0.000 1.126 89 I CA -1.485 59.816 61.300 0.002 0.000 1.380 89 I CB -0.013 37.956 38.000 -0.052 0.000 1.408 89 I HN 0.216 nan 8.210 nan 0.000 0.532 90 P HA 0.243 nan 4.420 nan 0.000 0.280 90 P C -0.960 176.343 177.300 0.005 0.000 1.244 90 P CA -0.146 62.938 63.100 -0.026 0.000 0.784 90 P CB 1.017 32.712 31.700 -0.008 0.000 0.913 91 L N 3.496 124.686 121.223 -0.056 0.000 2.372 91 L HA 0.388 4.727 4.340 -0.000 0.000 0.274 91 L C -0.202 176.602 176.870 -0.110 0.000 0.988 91 L CA -1.119 53.673 54.840 -0.080 0.000 0.833 91 L CB 2.175 44.145 42.059 -0.148 0.000 1.236 91 L HN 0.064 nan 8.230 nan 0.000 0.410 92 V N 5.052 124.914 119.914 -0.088 0.000 2.364 92 V HA 0.433 4.553 4.120 -0.000 0.000 0.272 92 V C 0.073 176.102 176.094 -0.107 0.000 1.036 92 V CA -0.235 62.001 62.300 -0.106 0.000 0.880 92 V CB 1.547 33.321 31.823 -0.082 0.000 0.991 92 V HN 0.430 nan 8.190 nan 0.000 0.460 93 I N 3.767 124.255 120.570 -0.136 0.000 2.478 93 I HA 0.341 4.511 4.170 -0.000 0.000 0.287 93 I C -0.015 176.023 176.117 -0.132 0.000 1.042 93 I CA -0.827 60.403 61.300 -0.116 0.000 1.067 93 I CB 1.925 39.858 38.000 -0.111 0.000 1.233 93 I HN 0.633 nan 8.210 nan 0.000 0.431 94 E N 8.843 128.990 120.200 -0.088 0.000 2.328 94 E HA 0.186 4.536 4.350 -0.000 0.000 0.265 94 E C -2.304 174.294 176.600 -0.004 0.000 1.057 94 E CA -1.048 55.328 56.400 -0.041 0.000 0.916 94 E CB 0.612 30.317 29.700 0.008 0.000 0.993 94 E HN 0.197 nan 8.360 nan 0.000 0.446 95 P HA 0.191 nan 4.420 nan 0.000 0.274 95 P C -0.316 177.049 177.300 0.108 0.000 1.291 95 P CA -0.038 63.120 63.100 0.097 0.000 0.815 95 P CB 1.342 33.170 31.700 0.214 0.000 0.897 96 G N 2.003 110.821 108.800 0.030 0.000 3.310 96 G HA2 0.360 4.320 3.960 -0.000 0.000 0.174 96 G HA3 0.360 4.320 3.960 -0.000 0.000 0.174 96 G C -0.010 174.881 174.900 -0.016 0.000 1.097 96 G CA -0.574 44.529 45.100 0.005 0.000 0.795 96 G HN 0.314 nan 8.290 nan 0.000 0.670 97 M N 1.343 120.930 119.600 -0.022 0.000 2.655 97 M HA 0.528 5.008 4.480 -0.000 0.000 0.311 97 M C 0.039 176.337 176.300 -0.004 0.000 1.229 97 M CA -0.043 55.246 55.300 -0.018 0.000 0.972 97 M CB 0.928 33.511 32.600 -0.029 0.000 1.366 97 M HN 0.391 nan 8.290 nan 0.000 0.500 98 A N 0.428 123.247 122.820 -0.002 0.000 2.381 98 A HA 0.604 4.924 4.320 -0.000 0.000 0.299 98 A C -1.105 176.507 177.584 0.046 0.000 1.049 98 A CA -0.594 51.456 52.037 0.021 0.000 0.715 98 A CB 0.866 19.853 19.000 -0.021 0.000 1.222 98 A HN 0.312 nan 8.150 nan 0.000 0.428 99 F N 2.345 122.272 119.950 -0.038 0.000 2.607 99 F HA 0.387 4.914 4.527 -0.000 0.000 0.374 99 F C 1.353 177.124 175.800 -0.049 0.000 1.104 99 F CA 2.085 60.063 58.000 -0.037 0.000 1.296 99 F CB 0.758 39.736 39.000 -0.037 0.000 1.085 99 F HN 1.297 nan 8.300 nan 0.000 0.584 100 G N 2.551 111.175 108.800 -0.293 0.000 2.189 100 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.113 100 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.113 100 G C 0.615 175.409 174.900 -0.176 0.000 1.038 100 G CA 0.146 45.150 45.100 -0.161 0.000 0.704 100 G HN 1.073 nan 8.290 nan 0.000 0.490 101 T N -2.392 112.030 114.554 -0.220 0.000 3.051 101 T HA 0.358 4.707 4.350 -0.000 0.000 0.269 101 T C 2.430 177.097 174.700 -0.056 0.000 1.127 101 T CA 1.993 64.037 62.100 -0.093 0.000 1.107 101 T CB 0.060 68.911 68.868 -0.028 0.000 0.898 101 T HN 2.225 nan 8.240 nan 0.000 0.517 102 G N 0.704 109.415 108.800 -0.149 0.000 2.194 102 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.236 102 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.236 102 G C 0.348 175.071 174.900 -0.295 0.000 0.987 102 G CA 0.251 45.221 45.100 -0.217 0.000 0.635 102 G HN 0.660 nan 8.290 nan 0.000 0.520 103 H N 0.938 119.897 119.070 -0.185 0.000 2.519 103 H HA 0.663 5.219 4.556 -0.000 0.000 0.289 103 H C 1.201 176.440 175.328 -0.149 0.000 1.040 103 H CA 0.831 56.795 56.048 -0.139 0.000 1.165 103 H CB 0.470 30.170 29.762 -0.103 0.000 1.462 103 H HN 0.715 nan 8.280 nan 0.000 0.555 104 A N 0.030 122.769 122.820 -0.136 0.000 2.324 104 A HA 0.271 4.591 4.320 -0.000 0.000 0.330 104 A C 0.904 178.411 177.584 -0.128 0.000 1.165 104 A CA -0.639 51.319 52.037 -0.132 0.000 0.813 104 A CB 1.063 19.957 19.000 -0.176 0.000 1.197 104 A HN 0.405 nan 8.150 nan 0.000 0.484 105 E N 0.565 120.695 120.200 -0.116 0.000 2.070 105 E HA -0.225 4.125 4.350 -0.000 0.000 0.197 105 E C 2.057 178.562 176.600 -0.159 0.000 1.004 105 E CA 2.433 58.779 56.400 -0.089 0.000 0.805 105 E CB -0.233 29.489 29.700 0.038 0.000 0.744 105 E HN 0.948 nan 8.360 nan 0.000 0.451 106 T N -1.240 113.098 114.554 -0.360 0.000 2.684 106 T HA -0.203 4.147 4.350 -0.000 0.000 0.267 106 T C 2.075 176.702 174.700 -0.122 0.000 1.036 106 T CA 1.849 63.782 62.100 -0.279 0.000 1.148 106 T CB -0.955 67.638 68.868 -0.458 0.000 0.863 106 T HN 0.030 nan 8.240 nan 0.000 0.436 107 T N 1.745 116.240 114.554 -0.098 0.000 2.720 107 T HA -0.081 4.269 4.350 -0.000 0.000 0.268 107 T C 2.195 176.842 174.700 -0.089 0.000 1.037 107 T CA 1.412 63.466 62.100 -0.076 0.000 1.144 107 T CB -0.280 68.526 68.868 -0.103 0.000 0.864 107 T HN 0.455 nan 8.240 nan 0.000 0.444 108 R N 0.371 120.818 120.500 -0.090 0.000 2.092 108 R HA 0.114 4.454 4.340 -0.000 0.000 0.231 108 R C 2.529 178.816 176.300 -0.021 0.000 1.119 108 R CA 0.817 56.880 56.100 -0.063 0.000 0.970 108 R CB -0.551 29.709 30.300 -0.066 0.000 0.864 108 R HN 0.356 nan 8.270 nan 0.000 0.440 109 L N 0.294 121.507 121.223 -0.017 0.000 2.012 109 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 109 L C 2.687 179.566 176.870 0.015 0.000 1.073 109 L CA 1.522 56.369 54.840 0.012 0.000 0.748 109 L CB -0.603 41.471 42.059 0.024 0.000 0.891 109 L HN 0.258 nan 8.230 nan 0.000 0.431 110 A N -0.194 122.621 122.820 -0.007 0.000 1.898 110 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 110 A C 2.237 179.821 177.584 0.001 0.000 1.181 110 A CA 1.284 53.315 52.037 -0.009 0.000 0.620 110 A CB -0.652 18.329 19.000 -0.032 0.000 0.819 110 A HN 0.356 nan 8.150 nan 0.000 0.442 111 L N -0.659 120.550 121.223 -0.023 0.000 2.083 111 L HA -0.207 4.132 4.340 -0.000 0.000 0.209 111 L C 2.563 179.546 176.870 0.188 0.000 1.083 111 L CA 1.650 56.480 54.840 -0.016 0.000 0.752 111 L CB -0.339 41.645 42.059 -0.125 0.000 0.899 111 L HN 0.369 nan 8.230 nan 0.000 0.433 112 K N -0.195 120.285 120.400 0.133 0.000 2.076 112 K HA -0.034 4.286 4.320 -0.000 0.000 0.204 112 K C 2.257 178.918 176.600 0.103 0.000 1.051 112 K CA 1.113 57.474 56.287 0.123 0.000 0.949 112 K CB -0.227 32.314 32.500 0.067 0.000 0.726 112 K HN 0.229 nan 8.250 nan 0.000 0.443 113 A N 1.794 124.676 122.820 0.104 0.000 1.940 113 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 113 A C 2.140 179.845 177.584 0.202 0.000 1.176 113 A CA 1.232 53.366 52.037 0.162 0.000 0.631 113 A CB -0.680 18.402 19.000 0.137 0.000 0.814 113 A HN 0.159 nan 8.150 nan 0.000 0.446 114 L N -0.910 120.403 121.223 0.151 0.000 2.042 114 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 114 L C 3.101 180.062 176.870 0.152 0.000 1.076 114 L CA 1.107 56.039 54.840 0.153 0.000 0.749 114 L CB -0.481 41.659 42.059 0.135 0.000 0.893 114 L HN 0.459 nan 8.230 nan 0.000 0.432 115 A N -0.018 122.893 122.820 0.152 0.000 1.933 115 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 115 A C 2.334 179.901 177.584 -0.027 0.000 1.175 115 A CA 1.411 53.475 52.037 0.045 0.000 0.628 115 A CB -0.426 18.558 19.000 -0.027 0.000 0.814 115 A HN 0.361 nan 8.150 nan 0.000 0.444 116 R N -1.648 118.811 120.500 -0.068 0.000 2.148 116 R HA -0.018 4.321 4.340 -0.000 0.000 0.223 116 R C 1.419 177.490 176.300 -0.381 0.000 1.088 116 R CA 1.307 57.254 56.100 -0.255 0.000 0.985 116 R CB -0.192 29.879 30.300 -0.380 0.000 0.880 116 R HN 0.670 nan 8.270 nan 0.000 0.451 117 H N -0.768 118.309 119.070 0.013 0.000 3.017 117 H HA 0.098 4.654 4.556 -0.000 0.000 0.255 117 H C 0.154 175.494 175.328 0.020 0.000 0.990 117 H CA -0.284 55.772 56.048 0.013 0.000 1.205 117 H CB 0.478 30.245 29.762 0.007 0.000 1.460 117 H HN -0.015 nan 8.280 nan 0.000 0.478 118 L N 3.066 124.361 121.223 0.119 0.000 2.281 118 L HA 0.326 4.666 4.340 -0.000 0.000 0.285 118 L C -0.096 176.809 176.870 0.057 0.000 1.074 118 L CA -0.636 54.257 54.840 0.089 0.000 0.817 118 L CB 0.606 42.718 42.059 0.088 0.000 1.168 118 L HN -0.163 nan 8.230 nan 0.000 0.434 119 R N 5.096 125.628 120.500 0.053 0.000 2.404 119 R HA 0.477 4.817 4.340 -0.000 0.000 0.291 119 R C -2.374 173.946 176.300 0.034 0.000 1.025 119 R CA -2.579 53.543 56.100 0.036 0.000 0.991 119 R CB 0.066 30.387 30.300 0.035 0.000 1.053 119 R HN 0.501 nan 8.270 nan 0.000 0.479 120 P HA 0.007 nan 4.420 nan 0.000 0.262 120 P C 0.701 178.015 177.300 0.024 0.000 1.182 120 P CA 0.999 64.113 63.100 0.023 0.000 0.761 120 P CB 0.416 32.125 31.700 0.015 0.000 0.795 121 G N 1.998 110.814 108.800 0.026 0.000 2.195 121 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.246 121 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.246 121 G C 0.054 174.974 174.900 0.033 0.000 0.984 121 G CA -0.320 44.795 45.100 0.025 0.000 0.633 121 G HN 0.495 nan 8.290 nan 0.000 0.525 122 D N 1.372 121.798 120.400 0.043 0.000 2.488 122 D HA 0.326 4.966 4.640 -0.000 0.000 0.238 122 D C 0.856 177.199 176.300 0.072 0.000 1.138 122 D CA 0.513 54.548 54.000 0.058 0.000 0.873 122 D CB 0.538 41.377 40.800 0.066 0.000 1.183 122 D HN 0.376 nan 8.370 nan 0.000 0.458 123 K N 1.063 121.520 120.400 0.096 0.000 2.297 123 K HA 0.361 4.681 4.320 -0.000 0.000 0.286 123 K C -0.674 176.072 176.600 0.244 0.000 1.053 123 K CA -0.504 55.879 56.287 0.160 0.000 0.940 123 K CB 1.181 33.760 32.500 0.131 0.000 1.019 123 K HN 0.101 nan 8.250 nan 0.000 0.475 124 V N 4.612 124.648 119.914 0.203 0.000 2.487 124 V HA 0.241 4.361 4.120 -0.000 0.000 0.298 124 V C -0.925 175.115 176.094 -0.089 0.000 1.028 124 V CA -1.020 61.322 62.300 0.071 0.000 0.860 124 V CB 1.542 33.371 31.823 0.010 0.000 0.991 124 V HN 0.521 nan 8.190 nan 0.000 0.427 125 L N 4.261 125.260 121.223 -0.374 0.000 2.265 125 L HA 0.607 4.947 4.340 -0.000 0.000 0.289 125 L C -0.317 176.358 176.870 -0.327 0.000 1.033 125 L CA 0.090 54.541 54.840 -0.648 0.000 0.814 125 L CB 1.178 42.510 42.059 -1.212 0.000 1.203 125 L HN 0.673 nan 8.230 nan 0.000 0.423 126 D N 4.792 125.058 120.400 -0.222 0.000 2.456 126 D HA 0.167 4.807 4.640 -0.000 0.000 0.219 126 D C -0.872 175.365 176.300 -0.105 0.000 1.126 126 D CA -0.308 53.615 54.000 -0.127 0.000 0.890 126 D CB 0.440 41.204 40.800 -0.060 0.000 1.025 126 D HN 0.472 nan 8.370 nan 0.000 0.511 127 L N 3.865 125.020 121.223 -0.112 0.000 2.325 127 L HA 0.496 4.836 4.340 -0.000 0.000 0.284 127 L C 0.859 177.712 176.870 -0.028 0.000 1.089 127 L CA 0.518 55.318 54.840 -0.067 0.000 0.836 127 L CB 0.474 42.499 42.059 -0.057 0.000 1.184 127 L HN 0.595 nan 8.230 nan 0.000 0.444 128 G N 2.651 111.445 108.800 -0.011 0.000 2.545 128 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.279 128 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.279 128 G C 0.594 175.500 174.900 0.010 0.000 1.131 128 G CA 0.341 45.439 45.100 -0.002 0.000 1.100 128 G HN 0.817 nan 8.290 nan 0.000 0.525 129 T N -0.550 114.019 114.554 0.025 0.000 2.904 129 T HA 0.327 4.677 4.350 -0.000 0.000 0.267 129 T C 2.592 177.304 174.700 0.021 0.000 1.059 129 T CA 2.781 64.908 62.100 0.045 0.000 1.137 129 T CB -0.562 68.386 68.868 0.132 0.000 0.879 129 T HN 2.436 nan 8.240 nan 0.000 0.467 130 G N 0.655 109.458 108.800 0.004 0.000 2.602 130 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.310 130 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.310 130 G C 1.331 176.197 174.900 -0.057 0.000 1.183 130 G CA 1.582 46.687 45.100 0.008 0.000 0.979 130 G HN 1.150 nan 8.290 nan 0.000 0.545 131 S N 1.068 116.742 115.700 -0.044 0.000 2.507 131 S HA 0.330 4.800 4.470 -0.000 0.000 0.235 131 S C 2.451 176.966 174.600 -0.142 0.000 0.988 131 S CA 1.617 59.759 58.200 -0.096 0.000 0.944 131 S CB -0.070 63.084 63.200 -0.076 0.000 0.762 131 S HN 2.853 nan 8.310 nan 0.000 0.526 132 G N -0.014 108.728 108.800 -0.096 0.000 2.175 132 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.244 132 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.244 132 G C 0.746 175.680 174.900 0.057 0.000 0.982 132 G CA 0.399 45.504 45.100 0.007 0.000 0.641 132 G HN 0.902 nan 8.290 nan 0.000 0.527 133 V N 1.061 120.956 119.914 -0.031 0.000 2.287 133 V HA -0.142 3.978 4.120 -0.000 0.000 0.248 133 V C 2.700 178.718 176.094 -0.126 0.000 1.053 133 V CA 2.896 65.141 62.300 -0.091 0.000 1.027 133 V CB -0.290 31.456 31.823 -0.128 0.000 0.646 133 V HN 0.530 nan 8.190 nan 0.000 0.447 134 L N -0.030 121.136 121.223 -0.094 0.000 2.072 134 L HA -0.030 4.310 4.340 -0.000 0.000 0.205 134 L C 2.833 179.653 176.870 -0.083 0.000 1.079 134 L CA 1.492 56.263 54.840 -0.116 0.000 0.752 134 L CB -1.030 40.982 42.059 -0.078 0.000 0.906 134 L HN 0.425 nan 8.230 nan 0.000 0.436 135 A N 0.465 123.275 122.820 -0.017 0.000 1.933 135 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 135 A C 2.213 179.781 177.584 -0.028 0.000 1.175 135 A CA 1.508 53.533 52.037 -0.020 0.000 0.628 135 A CB -0.590 18.427 19.000 0.028 0.000 0.814 135 A HN 0.355 nan 8.150 nan 0.000 0.444 136 I N -0.537 120.036 120.570 0.004 0.000 2.286 136 I HA -0.208 3.962 4.170 -0.000 0.000 0.245 136 I C 2.947 179.029 176.117 -0.058 0.000 1.104 136 I CA 0.888 62.185 61.300 -0.006 0.000 1.397 136 I CB -0.287 37.717 38.000 0.008 0.000 1.072 136 I HN 0.342 nan 8.210 nan 0.000 0.417 137 A N 0.855 123.577 122.820 -0.163 0.000 1.902 137 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 137 A C 2.560 180.129 177.584 -0.025 0.000 1.181 137 A CA 1.838 53.710 52.037 -0.276 0.000 0.623 137 A CB -0.876 17.667 19.000 -0.761 0.000 0.818 137 A HN 0.418 nan 8.150 nan 0.000 0.443 138 A N -0.183 122.619 122.820 -0.031 0.000 1.892 138 A HA -0.219 4.100 4.320 -0.000 0.000 0.218 138 A C 1.962 179.567 177.584 0.035 0.000 1.188 138 A CA 1.807 53.858 52.037 0.023 0.000 0.631 138 A CB -0.510 18.484 19.000 -0.010 0.000 0.822 138 A HN 0.551 nan 8.150 nan 0.000 0.447 139 E N 0.073 120.279 120.200 0.010 0.000 2.051 139 E HA -0.176 4.173 4.350 -0.000 0.000 0.192 139 E C 1.871 178.497 176.600 0.043 0.000 0.991 139 E CA 1.098 57.506 56.400 0.013 0.000 0.799 139 E CB -0.320 29.374 29.700 -0.009 0.000 0.748 139 E HN 0.489 nan 8.360 nan 0.000 0.449 140 K N 0.570 121.013 120.400 0.071 0.000 2.218 140 K HA -0.103 4.217 4.320 -0.000 0.000 0.205 140 K C 2.051 178.720 176.600 0.116 0.000 1.046 140 K CA 0.701 57.055 56.287 0.113 0.000 0.933 140 K CB -0.208 32.411 32.500 0.198 0.000 0.728 140 K HN 0.212 nan 8.250 nan 0.000 0.454 141 L N -0.293 121.008 121.223 0.130 0.000 2.611 141 L HA 0.108 4.448 4.340 -0.000 0.000 0.229 141 L C 1.047 177.950 176.870 0.055 0.000 1.137 141 L CA 0.287 55.184 54.840 0.095 0.000 0.901 141 L CB 0.106 42.247 42.059 0.137 0.000 1.098 141 L HN 0.372 nan 8.230 nan 0.000 0.456 142 G N -0.566 108.262 108.800 0.046 0.000 2.176 142 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.232 142 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.232 142 G C 0.549 175.467 174.900 0.030 0.000 0.986 142 G CA -0.263 44.856 45.100 0.031 0.000 0.643 142 G HN 0.493 nan 8.290 nan 0.000 0.522 143 G N -0.390 108.431 108.800 0.036 0.000 2.537 143 G HA2 0.533 4.493 3.960 -0.000 0.000 0.273 143 G HA3 0.533 4.493 3.960 -0.000 0.000 0.273 143 G C -0.185 174.727 174.900 0.020 0.000 1.189 143 G CA 0.053 45.173 45.100 0.033 0.000 0.881 143 G HN 0.486 nan 8.290 nan 0.000 0.535 144 K N 0.084 120.500 120.400 0.026 0.000 2.293 144 K HA 0.593 4.913 4.320 -0.000 0.000 0.267 144 K C -0.235 176.374 176.600 0.015 0.000 1.010 144 K CA -0.461 55.834 56.287 0.013 0.000 0.875 144 K CB 1.001 33.517 32.500 0.026 0.000 1.106 144 K HN 0.550 nan 8.250 nan 0.000 0.450 145 A N 4.051 126.842 122.820 -0.049 0.000 2.337 145 A HA 0.597 4.917 4.320 -0.000 0.000 0.329 145 A C -1.622 175.863 177.584 -0.165 0.000 1.146 145 A CA -0.801 51.183 52.037 -0.089 0.000 0.800 145 A CB 1.039 19.966 19.000 -0.120 0.000 1.220 145 A HN 0.627 nan 8.150 nan 0.000 0.472 146 L N 2.359 123.499 121.223 -0.139 0.000 2.319 146 L HA 0.739 5.079 4.340 -0.000 0.000 0.281 146 L C 0.200 176.945 176.870 -0.208 0.000 1.005 146 L CA -0.256 54.461 54.840 -0.204 0.000 0.828 146 L CB 1.273 43.288 42.059 -0.072 0.000 1.227 146 L HN 0.731 nan 8.230 nan 0.000 0.415 147 G N 4.943 113.619 108.800 -0.205 0.000 2.368 147 G HA2 0.590 4.550 3.960 -0.000 0.000 0.320 147 G HA3 0.590 4.550 3.960 -0.000 0.000 0.320 147 G C -0.941 174.018 174.900 0.098 0.000 1.158 147 G CA -0.216 44.903 45.100 0.032 0.000 0.912 147 G HN 0.892 nan 8.290 nan 0.000 0.456 148 V N -0.164 119.771 119.914 0.035 0.000 2.815 148 V HA 0.867 4.987 4.120 -0.000 0.000 0.314 148 V C -1.120 174.996 176.094 0.037 0.000 1.064 148 V CA -1.160 61.163 62.300 0.037 0.000 0.952 148 V CB 2.407 34.235 31.823 0.008 0.000 1.020 148 V HN 0.608 nan 8.190 nan 0.000 0.439 149 D N 1.507 121.927 120.400 0.034 0.000 2.886 149 D HA 0.364 5.004 4.640 -0.000 0.000 0.216 149 D C 0.773 177.084 176.300 0.018 0.000 1.256 149 D CA -0.289 53.722 54.000 0.019 0.000 0.844 149 D CB 2.380 43.185 40.800 0.009 0.000 1.669 149 D HN 0.735 nan 8.370 nan 0.000 0.513 150 I N -0.825 119.755 120.570 0.016 0.000 2.676 150 I HA 0.061 4.231 4.170 -0.000 0.000 0.259 150 I C 0.665 176.789 176.117 0.011 0.000 1.194 150 I CA 0.513 61.823 61.300 0.017 0.000 1.473 150 I CB -0.001 38.011 38.000 0.019 0.000 1.096 150 I HN 0.058 nan 8.210 nan 0.000 0.443 151 D N 3.399 123.802 120.400 0.005 0.000 2.365 151 D HA 0.175 4.815 4.640 -0.000 0.000 0.237 151 D C -1.468 174.828 176.300 -0.007 0.000 1.190 151 D CA -2.754 51.245 54.000 -0.001 0.000 0.867 151 D CB 1.319 42.117 40.800 -0.003 0.000 1.050 151 D HN 0.078 nan 8.370 nan 0.000 0.491 152 P HA -0.084 nan 4.420 nan 0.000 0.229 152 P C 1.447 178.733 177.300 -0.023 0.000 1.160 152 P CA 0.409 63.503 63.100 -0.010 0.000 0.777 152 P CB 0.218 31.916 31.700 -0.003 0.000 0.814 153 M N -0.052 119.534 119.600 -0.023 0.000 2.296 153 M HA -0.054 4.426 4.480 -0.000 0.000 0.265 153 M C 2.055 178.327 176.300 -0.046 0.000 1.064 153 M CA 1.227 56.509 55.300 -0.030 0.000 1.109 153 M CB -1.505 31.081 32.600 -0.024 0.000 1.396 153 M HN -0.046 nan 8.290 nan 0.000 0.430 154 V N -2.780 117.102 119.914 -0.052 0.000 3.129 154 V HA -0.045 4.075 4.120 -0.000 0.000 0.259 154 V C 2.017 178.024 176.094 -0.144 0.000 1.116 154 V CA 0.712 62.963 62.300 -0.081 0.000 1.127 154 V CB -0.862 30.924 31.823 -0.061 0.000 0.742 154 V HN 0.338 nan 8.190 nan 0.000 0.474 155 L N 0.157 121.303 121.223 -0.128 0.000 2.056 155 L HA 0.024 4.364 4.340 -0.000 0.000 0.207 155 L C 0.186 176.932 176.870 -0.206 0.000 1.078 155 L CA 1.617 56.349 54.840 -0.181 0.000 0.749 155 L CB -1.821 40.193 42.059 -0.075 0.000 0.901 155 L HN 0.360 nan 8.230 nan 0.000 0.433 156 P HA -0.152 nan 4.420 nan 0.000 0.220 156 P C 1.437 178.657 177.300 -0.133 0.000 1.148 156 P CA 1.138 64.176 63.100 -0.104 0.000 0.803 156 P CB 0.031 31.695 31.700 -0.061 0.000 0.782 157 Q N -0.571 119.141 119.800 -0.147 0.000 2.079 157 Q HA -0.073 4.267 4.340 -0.000 0.000 0.200 157 Q C 2.228 178.094 176.000 -0.223 0.000 0.974 157 Q CA 1.553 57.270 55.803 -0.144 0.000 0.840 157 Q CB -0.671 27.999 28.738 -0.114 0.000 0.898 157 Q HN 0.183 nan 8.270 nan 0.000 0.430 158 A N 1.309 123.899 122.820 -0.382 0.000 1.898 158 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 158 A C 1.946 179.114 177.584 -0.692 0.000 1.181 158 A CA 1.116 52.748 52.037 -0.675 0.000 0.620 158 A CB -0.251 18.055 19.000 -1.157 0.000 0.819 158 A HN 0.194 nan 8.150 nan 0.000 0.442 159 E N 0.071 119.958 120.200 -0.522 0.000 2.058 159 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 159 E C 2.352 178.926 176.600 -0.043 0.000 0.997 159 E CA 1.325 57.651 56.400 -0.123 0.000 0.801 159 E CB -0.529 29.149 29.700 -0.037 0.000 0.746 159 E HN 0.581 nan 8.360 nan 0.000 0.450 160 A N 1.937 124.709 122.820 -0.081 0.000 1.898 160 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 160 A C 1.943 179.506 177.584 -0.034 0.000 1.181 160 A CA 1.325 53.337 52.037 -0.041 0.000 0.620 160 A CB -0.443 18.531 19.000 -0.043 0.000 0.819 160 A HN 0.143 nan 8.150 nan 0.000 0.442 161 N N 0.713 119.373 118.700 -0.066 0.000 2.104 161 N HA -0.165 4.575 4.740 -0.000 0.000 0.190 161 N C 1.920 177.431 175.510 0.003 0.000 1.024 161 N CA 1.628 54.650 53.050 -0.046 0.000 0.853 161 N CB -0.627 37.815 38.487 -0.075 0.000 1.008 161 N HN 0.472 nan 8.380 nan 0.000 0.424 162 A N 1.663 124.517 122.820 0.056 0.000 1.917 162 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 162 A C 2.132 179.755 177.584 0.066 0.000 1.182 162 A CA 1.552 53.662 52.037 0.121 0.000 0.633 162 A CB -0.479 18.684 19.000 0.271 0.000 0.819 162 A HN 0.285 nan 8.150 nan 0.000 0.448 163 K N -0.666 119.764 120.400 0.050 0.000 2.152 163 K HA -0.132 4.188 4.320 -0.000 0.000 0.206 163 K C 1.965 178.578 176.600 0.021 0.000 1.048 163 K CA 1.408 57.715 56.287 0.033 0.000 0.933 163 K CB -0.181 32.334 32.500 0.026 0.000 0.721 163 K HN 0.438 nan 8.250 nan 0.000 0.447 164 R N 0.390 120.897 120.500 0.012 0.000 2.316 164 R HA 0.028 4.368 4.340 -0.000 0.000 0.202 164 R C 0.959 177.261 176.300 0.004 0.000 1.029 164 R CA 0.525 56.627 56.100 0.003 0.000 1.018 164 R CB 0.030 30.321 30.300 -0.014 0.000 0.888 164 R HN 0.231 nan 8.270 nan 0.000 0.471 165 N N -0.810 117.898 118.700 0.013 0.000 2.143 165 N HA 0.049 4.789 4.740 -0.000 0.000 0.222 165 N C 0.470 175.994 175.510 0.023 0.000 1.264 165 N CA 0.698 53.757 53.050 0.015 0.000 0.897 165 N CB 1.837 40.331 38.487 0.011 0.000 1.092 165 N HN 0.257 nan 8.380 nan 0.000 0.516 166 G N 1.640 110.455 108.800 0.025 0.000 2.176 166 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.252 166 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.252 166 G C 0.066 174.980 174.900 0.023 0.000 1.024 166 G CA 0.816 45.930 45.100 0.024 0.000 0.755 166 G HN 0.339 nan 8.290 nan 0.000 0.507 167 V N -4.073 115.858 119.914 0.028 0.000 3.102 167 V HA 0.935 5.055 4.120 -0.000 0.000 0.312 167 V C 0.006 176.114 176.094 0.023 0.000 1.135 167 V CA -1.337 60.975 62.300 0.020 0.000 1.022 167 V CB 2.219 34.050 31.823 0.015 0.000 1.056 167 V HN 0.459 nan 8.190 nan 0.000 0.436 168 R N 2.139 122.633 120.500 -0.010 0.000 2.629 168 R HA 0.506 4.845 4.340 -0.000 0.000 0.275 168 R C -2.855 173.361 176.300 -0.140 0.000 1.719 168 R CA -1.398 54.684 56.100 -0.030 0.000 1.472 168 R CB 1.343 31.638 30.300 -0.009 0.000 1.237 168 R HN 0.719 nan 8.270 nan 0.000 0.589 169 P HA 0.023 nan 4.420 nan 0.000 0.270 169 P C -0.947 175.965 177.300 -0.648 0.000 1.223 169 P CA -0.366 62.423 63.100 -0.520 0.000 0.785 169 P CB 0.558 31.746 31.700 -0.853 0.000 0.923 170 R N 1.856 122.043 120.500 -0.522 0.000 2.347 170 R HA 0.299 4.639 4.340 -0.000 0.000 0.304 170 R C -0.901 175.035 176.300 -0.606 0.000 1.072 170 R CA -0.069 55.768 56.100 -0.439 0.000 0.980 170 R CB -0.242 29.855 30.300 -0.338 0.000 0.986 170 R HN 0.346 nan 8.270 nan 0.000 0.448 171 F N 4.638 124.524 119.950 -0.107 0.000 2.492 171 F HA 0.508 5.035 4.527 -0.000 0.000 0.327 171 F C -0.222 175.513 175.800 -0.110 0.000 1.079 171 F CA -1.046 56.895 58.000 -0.098 0.000 0.967 171 F CB 1.772 40.733 39.000 -0.064 0.000 1.169 171 F HN 0.344 nan 8.300 nan 0.000 0.472 172 L N 1.947 123.232 121.223 0.104 0.000 2.513 172 L HA 0.378 4.718 4.340 -0.000 0.000 0.261 172 L C -0.988 175.909 176.870 0.045 0.000 0.945 172 L CA -0.422 54.431 54.840 0.022 0.000 0.848 172 L CB 2.149 44.157 42.059 -0.085 0.000 1.334 172 L HN 0.660 nan 8.230 nan 0.000 0.407 173 E N 3.444 123.670 120.200 0.043 0.000 2.223 173 E HA 0.585 4.935 4.350 -0.000 0.000 0.282 173 E C -0.029 176.599 176.600 0.046 0.000 1.046 173 E CA 0.584 57.007 56.400 0.039 0.000 0.857 173 E CB 0.564 30.284 29.700 0.032 0.000 1.055 173 E HN 0.932 nan 8.360 nan 0.000 0.409 174 G N 2.455 111.280 108.800 0.042 0.000 2.347 174 G HA2 0.057 4.017 3.960 -0.000 0.000 0.224 174 G HA3 0.057 4.017 3.960 -0.000 0.000 0.224 174 G C -0.870 174.056 174.900 0.042 0.000 1.318 174 G CA -0.070 45.058 45.100 0.047 0.000 1.016 174 G HN 0.603 nan 8.290 nan 0.000 0.469 175 S N -2.184 113.546 115.700 0.051 0.000 3.331 175 S HA 0.608 5.078 4.470 -0.000 0.000 0.316 175 S C 1.200 175.839 174.600 0.066 0.000 1.104 175 S CA 0.531 58.758 58.200 0.046 0.000 0.977 175 S CB 0.809 64.030 63.200 0.035 0.000 1.370 175 S HN 1.374 nan 8.310 nan 0.000 0.731 176 L N 2.558 123.824 121.223 0.072 0.000 2.013 176 L HA 0.033 4.373 4.340 -0.000 0.000 0.212 176 L C 2.362 179.305 176.870 0.123 0.000 1.073 176 L CA 2.404 57.306 54.840 0.103 0.000 0.753 176 L CB -1.091 41.043 42.059 0.125 0.000 0.890 176 L HN 0.856 nan 8.230 nan 0.000 0.432 177 E N -0.949 119.309 120.200 0.097 0.000 2.097 177 E HA -0.268 4.082 4.350 -0.000 0.000 0.196 177 E C 1.984 178.657 176.600 0.121 0.000 1.000 177 E CA 1.298 57.755 56.400 0.095 0.000 0.804 177 E CB -0.096 29.643 29.700 0.065 0.000 0.740 177 E HN 0.611 nan 8.360 nan 0.000 0.454 178 A N 0.551 123.451 122.820 0.133 0.000 2.014 178 A HA 0.041 4.361 4.320 -0.000 0.000 0.218 178 A C 2.202 179.972 177.584 0.311 0.000 1.163 178 A CA 1.336 53.483 52.037 0.184 0.000 0.652 178 A CB -0.260 18.831 19.000 0.152 0.000 0.808 178 A HN 0.355 nan 8.150 nan 0.000 0.449 179 A N -0.636 122.358 122.820 0.290 0.000 1.970 179 A HA 0.161 4.481 4.320 -0.000 0.000 0.216 179 A C 1.896 179.806 177.584 0.543 0.000 1.170 179 A CA 1.095 53.395 52.037 0.437 0.000 0.645 179 A CB -0.476 18.665 19.000 0.234 0.000 0.816 179 A HN 0.366 nan 8.150 nan 0.000 0.447 180 L N 0.138 121.566 121.223 0.341 0.000 2.030 180 L HA -0.210 4.130 4.340 -0.000 0.000 0.222 180 L C -0.578 176.352 176.870 0.101 0.000 1.082 180 L CA 2.752 57.733 54.840 0.234 0.000 0.785 180 L CB -1.232 40.908 42.059 0.135 0.000 0.895 180 L HN 0.264 nan 8.230 nan 0.000 0.439 181 P HA -0.114 nan 4.420 nan 0.000 0.230 181 P C 1.138 178.188 177.300 -0.417 0.000 1.158 181 P CA 1.203 64.155 63.100 -0.246 0.000 0.769 181 P CB -0.066 31.407 31.700 -0.378 0.000 0.807 182 F N -1.179 118.763 119.950 -0.013 0.000 2.797 182 F HA 0.268 4.795 4.527 -0.000 0.000 0.302 182 F C 1.840 177.367 175.800 -0.454 0.000 1.130 182 F CA -0.002 57.950 58.000 -0.079 0.000 1.387 182 F CB -0.368 38.699 39.000 0.112 0.000 1.107 182 F HN -0.110 nan 8.300 nan 0.000 0.577 183 G N -0.110 108.398 108.800 -0.486 0.000 2.857 183 G HA2 0.464 4.424 3.960 -0.000 0.000 0.217 183 G HA3 0.464 4.424 3.960 -0.000 0.000 0.217 183 G C -2.285 172.374 174.900 -0.402 0.000 1.357 183 G CA -1.022 43.511 45.100 -0.945 0.000 1.033 183 G HN -0.184 nan 8.290 nan 0.000 0.571 184 P HA 0.302 nan 4.420 nan 0.000 0.271 184 P C -1.240 175.831 177.300 -0.381 0.000 1.233 184 P CA -0.021 62.938 63.100 -0.235 0.000 0.789 184 P CB 0.556 32.224 31.700 -0.055 0.000 0.951 185 F N -0.462 119.515 119.950 0.046 0.000 2.470 185 F HA 0.228 4.755 4.527 -0.000 0.000 0.329 185 F C 1.716 177.536 175.800 0.033 0.000 1.072 185 F CA -0.360 57.663 58.000 0.038 0.000 0.989 185 F CB 0.714 39.734 39.000 0.034 0.000 1.193 185 F HN 0.222 nan 8.300 nan 0.000 0.481 186 D N 0.627 121.150 120.400 0.206 0.000 2.183 186 D HA -0.007 4.633 4.640 -0.000 0.000 0.203 186 D C -0.037 176.340 176.300 0.128 0.000 0.969 186 D CA 1.454 55.533 54.000 0.133 0.000 0.842 186 D CB 0.421 41.280 40.800 0.098 0.000 0.957 186 D HN 0.107 nan 8.370 nan 0.000 0.484 187 L N 0.697 122.001 121.223 0.135 0.000 2.493 187 L HA 0.353 4.693 4.340 -0.000 0.000 0.265 187 L C -1.736 175.126 176.870 -0.012 0.000 0.954 187 L CA -0.970 53.904 54.840 0.056 0.000 0.844 187 L CB 2.082 44.169 42.059 0.047 0.000 1.302 187 L HN -0.200 nan 8.230 nan 0.000 0.405 188 L N 5.748 126.922 121.223 -0.082 0.000 2.296 188 L HA 0.809 5.149 4.340 -0.000 0.000 0.286 188 L C -1.420 175.328 176.870 -0.203 0.000 1.023 188 L CA -0.289 54.431 54.840 -0.199 0.000 0.812 188 L CB 1.760 43.649 42.059 -0.283 0.000 1.223 188 L HN 0.492 nan 8.230 nan 0.000 0.421 189 V N 5.518 125.322 119.914 -0.183 0.000 2.448 189 V HA 0.922 5.042 4.120 -0.000 0.000 0.295 189 V C -0.441 175.574 176.094 -0.133 0.000 1.025 189 V CA 0.221 62.435 62.300 -0.144 0.000 0.859 189 V CB 1.430 33.198 31.823 -0.091 0.000 0.988 189 V HN 1.096 nan 8.190 nan 0.000 0.431 190 A N 5.121 127.880 122.820 -0.101 0.000 2.651 190 A HA 0.517 4.837 4.320 -0.000 0.000 0.290 190 A C -0.650 177.007 177.584 0.122 0.000 1.185 190 A CA -0.536 51.504 52.037 0.004 0.000 0.746 190 A CB 0.614 19.634 19.000 0.032 0.000 1.213 190 A HN 0.777 nan 8.150 nan 0.000 0.429 191 N N 3.487 122.220 118.700 0.054 0.000 2.767 191 N HA 0.495 5.235 4.740 -0.000 0.000 0.238 191 N C -0.148 175.365 175.510 0.005 0.000 1.083 191 N CA 0.001 53.082 53.050 0.052 0.000 0.964 191 N CB -0.253 38.240 38.487 0.010 0.000 1.252 191 N HN 0.634 nan 8.380 nan 0.000 0.512 192 L N 1.613 122.828 121.223 -0.014 0.000 2.679 192 L HA 0.595 4.935 4.340 -0.000 0.000 0.217 192 L C -0.564 176.274 176.870 -0.052 0.000 1.659 192 L CA -0.807 53.923 54.840 -0.184 0.000 2.908 192 L CB 0.058 41.791 42.059 -0.544 0.000 2.698 192 L HN 0.324 nan 8.230 nan 0.000 0.828 193 Y N -3.388 116.730 120.300 -0.304 0.000 2.638 193 Y HA 0.674 5.224 4.550 -0.000 0.000 0.335 193 Y C 0.517 176.337 175.900 -0.133 0.000 1.155 193 Y CA -0.767 57.272 58.100 -0.102 0.000 1.046 193 Y CB 1.060 39.493 38.460 -0.044 0.000 1.303 193 Y HN 0.281 nan 8.280 nan 0.000 0.460 194 A N 0.647 123.582 122.820 0.191 0.000 1.908 194 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 194 A C 1.546 179.172 177.584 0.069 0.000 1.181 194 A CA 2.365 54.506 52.037 0.173 0.000 0.627 194 A CB -0.750 18.355 19.000 0.175 0.000 0.818 194 A HN 0.917 nan 8.150 nan 0.000 0.445 195 E N -0.705 119.555 120.200 0.101 0.000 2.106 195 E HA -0.100 4.250 4.350 -0.000 0.000 0.192 195 E C 1.857 178.393 176.600 -0.108 0.000 0.984 195 E CA 0.844 57.280 56.400 0.060 0.000 0.806 195 E CB -0.325 29.487 29.700 0.188 0.000 0.750 195 E HN 0.458 nan 8.360 nan 0.000 0.458 196 L N 0.641 121.599 121.223 -0.441 0.000 2.017 196 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 196 L C 1.960 178.614 176.870 -0.360 0.000 1.073 196 L CA 1.927 56.420 54.840 -0.578 0.000 0.745 196 L CB -0.647 40.719 42.059 -1.155 0.000 0.894 196 L HN 0.245 nan 8.230 nan 0.000 0.432 197 H N -0.468 118.465 119.070 -0.229 0.000 2.352 197 H HA -0.064 4.492 4.556 -0.000 0.000 0.299 197 H C 2.139 177.334 175.328 -0.221 0.000 1.097 197 H CA 1.455 57.427 56.048 -0.126 0.000 1.311 197 H CB -0.625 29.142 29.762 0.008 0.000 1.377 197 H HN 0.466 nan 8.280 nan 0.000 0.504 198 A N 1.161 123.967 122.820 -0.022 0.000 1.877 198 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 198 A C 2.722 180.237 177.584 -0.115 0.000 1.186 198 A CA 1.978 53.977 52.037 -0.063 0.000 0.620 198 A CB -0.892 18.096 19.000 -0.019 0.000 0.822 198 A HN 0.447 nan 8.150 nan 0.000 0.443 199 A N -0.618 122.127 122.820 -0.125 0.000 1.933 199 A HA 0.025 4.345 4.320 -0.000 0.000 0.218 199 A C 2.060 179.528 177.584 -0.194 0.000 1.175 199 A CA 1.477 53.438 52.037 -0.128 0.000 0.628 199 A CB -0.438 18.498 19.000 -0.105 0.000 0.814 199 A HN 0.469 nan 8.150 nan 0.000 0.444 200 L N -1.346 119.682 121.223 -0.326 0.000 2.477 200 L HA 0.052 4.392 4.340 -0.000 0.000 0.220 200 L C 2.879 179.308 176.870 -0.734 0.000 1.106 200 L CA 0.491 55.023 54.840 -0.512 0.000 0.851 200 L CB -0.550 41.114 42.059 -0.658 0.000 0.994 200 L HN 0.425 nan 8.230 nan 0.000 0.462 201 A N 1.751 124.199 122.820 -0.619 0.000 1.923 201 A HA -0.231 4.089 4.320 -0.000 0.000 0.222 201 A C -0.125 177.440 177.584 -0.033 0.000 1.258 201 A CA 2.369 54.199 52.037 -0.345 0.000 0.670 201 A CB -1.981 16.923 19.000 -0.161 0.000 0.834 201 A HN 0.288 nan 8.150 nan 0.000 0.470 202 P HA -0.134 nan 4.420 nan 0.000 0.216 202 P C 1.307 178.643 177.300 0.060 0.000 1.150 202 P CA 1.107 64.228 63.100 0.035 0.000 0.837 202 P CB -0.075 31.620 31.700 -0.007 0.000 0.786 203 R N -1.555 118.949 120.500 0.007 0.000 2.193 203 R HA 0.007 4.347 4.340 -0.000 0.000 0.213 203 R C 2.352 178.785 176.300 0.223 0.000 1.055 203 R CA 0.899 57.041 56.100 0.072 0.000 0.995 203 R CB -1.391 28.926 30.300 0.029 0.000 0.893 203 R HN 0.450 nan 8.270 nan 0.000 0.459 204 Y N 0.591 120.973 120.300 0.137 0.000 2.165 204 Y HA -0.191 4.359 4.550 -0.000 0.000 0.286 204 Y C 2.739 178.834 175.900 0.326 0.000 1.155 204 Y CA 0.634 58.851 58.100 0.194 0.000 1.164 204 Y CB -0.100 38.429 38.460 0.116 0.000 0.978 204 Y HN 0.051 nan 8.280 nan 0.000 0.513 205 R N 1.049 121.843 120.500 0.489 0.000 2.073 205 R HA -0.193 4.147 4.340 -0.000 0.000 0.234 205 R C 1.803 178.166 176.300 0.106 0.000 1.134 205 R CA 1.902 58.096 56.100 0.157 0.000 0.952 205 R CB -0.194 30.058 30.300 -0.081 0.000 0.850 205 R HN 0.462 nan 8.270 nan 0.000 0.433 206 E N -0.412 119.861 120.200 0.120 0.000 2.204 206 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 206 E C 1.674 178.354 176.600 0.134 0.000 0.990 206 E CA 1.027 57.483 56.400 0.094 0.000 0.821 206 E CB -0.016 29.735 29.700 0.084 0.000 0.750 206 E HN 0.415 nan 8.360 nan 0.000 0.477 207 A N 0.628 123.574 122.820 0.209 0.000 2.123 207 A HA 0.087 4.407 4.320 -0.000 0.000 0.214 207 A C 0.978 178.741 177.584 0.297 0.000 1.152 207 A CA 0.320 52.529 52.037 0.285 0.000 0.728 207 A CB 0.082 19.276 19.000 0.323 0.000 0.814 207 A HN 0.037 nan 8.150 nan 0.000 0.464 208 L N 0.438 121.788 121.223 0.213 0.000 2.334 208 L HA 0.454 4.794 4.340 -0.000 0.000 0.273 208 L C 0.235 177.164 176.870 0.098 0.000 1.013 208 L CA -1.232 53.716 54.840 0.181 0.000 0.816 208 L CB 1.982 44.158 42.059 0.194 0.000 1.278 208 L HN 0.178 nan 8.230 nan 0.000 0.431 209 V N 0.325 120.284 119.914 0.075 0.000 3.237 209 V HA 0.287 4.407 4.120 -0.000 0.000 0.305 209 V C -2.276 173.836 176.094 0.030 0.000 1.096 209 V CA -1.711 60.610 62.300 0.035 0.000 1.130 209 V CB -0.362 31.476 31.823 0.025 0.000 1.048 209 V HN 0.567 nan 8.190 nan 0.000 0.484 210 P HA 0.216 nan 4.420 nan 0.000 0.260 210 P C 0.942 178.255 177.300 0.021 0.000 1.172 210 P CA 1.983 65.085 63.100 0.003 0.000 0.760 210 P CB 0.303 32.001 31.700 -0.004 0.000 0.773 211 G N 2.275 111.092 108.800 0.028 0.000 2.179 211 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.260 211 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.260 211 G C 0.656 175.598 174.900 0.070 0.000 0.977 211 G CA -0.168 44.961 45.100 0.048 0.000 0.641 211 G HN 0.883 nan 8.290 nan 0.000 0.533 212 G N -0.317 108.530 108.800 0.079 0.000 2.594 212 G HA2 0.501 4.461 3.960 -0.000 0.000 0.243 212 G HA3 0.501 4.461 3.960 -0.000 0.000 0.243 212 G C 0.151 175.123 174.900 0.120 0.000 1.229 212 G CA -0.366 44.794 45.100 0.100 0.000 0.843 212 G HN 0.373 nan 8.290 nan 0.000 0.578 213 R N -0.092 120.459 120.500 0.086 0.000 2.532 213 R HA 0.634 4.974 4.340 -0.000 0.000 0.295 213 R C -0.204 176.093 176.300 -0.005 0.000 0.968 213 R CA -0.948 55.173 56.100 0.034 0.000 0.916 213 R CB 1.493 31.761 30.300 -0.054 0.000 1.124 213 R HN 0.579 nan 8.270 nan 0.000 0.463 214 A N 3.971 126.770 122.820 -0.035 0.000 2.287 214 A HA 0.607 4.927 4.320 -0.000 0.000 0.317 214 A C -0.491 176.969 177.584 -0.206 0.000 1.220 214 A CA -0.724 51.208 52.037 -0.174 0.000 0.835 214 A CB 0.547 19.363 19.000 -0.307 0.000 1.180 214 A HN 0.582 nan 8.150 nan 0.000 0.500 215 L N 4.000 125.083 121.223 -0.233 0.000 2.295 215 L HA 0.466 4.806 4.340 -0.000 0.000 0.281 215 L C -0.964 175.784 176.870 -0.204 0.000 1.018 215 L CA -0.184 54.532 54.840 -0.206 0.000 0.841 215 L CB 0.853 42.818 42.059 -0.156 0.000 1.218 215 L HN 0.555 nan 8.230 nan 0.000 0.424 216 L N 3.020 124.115 121.223 -0.215 0.000 2.313 216 L HA 0.689 5.029 4.340 -0.000 0.000 0.283 216 L C 0.086 176.871 176.870 -0.142 0.000 1.013 216 L CA -0.066 54.566 54.840 -0.347 0.000 0.816 216 L CB 2.014 43.685 42.059 -0.648 0.000 1.236 216 L HN 0.544 nan 8.230 nan 0.000 0.419 217 T N 0.593 115.170 114.554 0.038 0.000 2.626 217 T HA 0.644 4.994 4.350 -0.000 0.000 0.279 217 T C 0.639 175.495 174.700 0.261 0.000 0.983 217 T CA 0.377 62.558 62.100 0.135 0.000 1.059 217 T CB 1.591 70.491 68.868 0.053 0.000 1.396 217 T HN 0.874 nan 8.240 nan 0.000 0.519 218 G N 0.776 109.675 108.800 0.164 0.000 2.148 218 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.254 218 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.254 218 G C 0.058 175.252 174.900 0.490 0.000 0.981 218 G CA 0.394 45.596 45.100 0.170 0.000 0.670 218 G HN 0.757 nan 8.290 nan 0.000 0.528 219 I N 1.414 122.276 120.570 0.487 0.000 2.312 219 I HA 0.333 4.503 4.170 -0.000 0.000 0.291 219 I C 1.068 177.413 176.117 0.380 0.000 1.031 219 I CA -0.786 60.753 61.300 0.398 0.000 1.293 219 I CB 0.965 39.133 38.000 0.279 0.000 1.403 219 I HN -0.013 nan 8.210 nan 0.000 0.484 220 L N 6.921 128.251 121.223 0.177 0.000 2.490 220 L HA 0.042 4.382 4.340 -0.000 0.000 0.274 220 L C 1.747 178.597 176.870 -0.034 0.000 1.201 220 L CA 0.130 54.895 54.840 -0.125 0.000 0.869 220 L CB 0.328 42.262 42.059 -0.208 0.000 1.123 220 L HN 0.652 nan 8.230 nan 0.000 0.484 221 K N 1.730 122.083 120.400 -0.078 0.000 2.077 221 K HA -0.242 4.078 4.320 -0.000 0.000 0.213 221 K C 1.140 177.733 176.600 -0.012 0.000 1.051 221 K CA 2.203 58.475 56.287 -0.024 0.000 0.929 221 K CB 0.118 32.589 32.500 -0.049 0.000 0.715 221 K HN 0.671 nan 8.250 nan 0.000 0.451 222 D N -0.570 119.809 120.400 -0.037 0.000 2.317 222 D HA -0.054 4.586 4.640 -0.000 0.000 0.211 222 D C 1.557 177.859 176.300 0.003 0.000 0.966 222 D CA 0.691 54.679 54.000 -0.019 0.000 0.876 222 D CB 0.119 40.898 40.800 -0.034 0.000 0.927 222 D HN 0.101 nan 8.370 nan 0.000 0.519 223 R N 0.313 120.822 120.500 0.015 0.000 2.297 223 R HA 0.247 4.587 4.340 -0.000 0.000 0.197 223 R C 1.873 178.213 176.300 0.066 0.000 0.943 223 R CA 0.321 56.447 56.100 0.044 0.000 1.038 223 R CB -0.179 30.160 30.300 0.066 0.000 0.957 223 R HN 0.017 nan 8.270 nan 0.000 0.484 224 A N 1.574 124.432 122.820 0.064 0.000 1.940 224 A HA -0.072 4.248 4.320 -0.000 0.000 0.219 224 A C -0.577 177.051 177.584 0.073 0.000 1.176 224 A CA 1.164 53.249 52.037 0.080 0.000 0.631 224 A CB -1.253 17.790 19.000 0.072 0.000 0.814 224 A HN 0.163 nan 8.150 nan 0.000 0.446 225 P HA -0.171 nan 4.420 nan 0.000 0.217 225 P C 1.324 178.651 177.300 0.044 0.000 1.148 225 P CA 0.953 64.082 63.100 0.048 0.000 0.828 225 P CB -0.187 31.534 31.700 0.034 0.000 0.783 226 L N -1.759 119.492 121.223 0.046 0.000 2.093 226 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 226 L C 2.288 179.177 176.870 0.032 0.000 1.085 226 L CA 1.237 56.100 54.840 0.038 0.000 0.755 226 L CB -1.010 41.076 42.059 0.045 0.000 0.904 226 L HN -0.100 nan 8.230 nan 0.000 0.435 227 V N -0.453 119.492 119.914 0.052 0.000 2.346 227 V HA -0.163 3.957 4.120 -0.000 0.000 0.244 227 V C 2.584 178.674 176.094 -0.007 0.000 1.037 227 V CA 1.337 63.655 62.300 0.030 0.000 1.029 227 V CB -0.610 31.260 31.823 0.078 0.000 0.663 227 V HN 0.366 nan 8.190 nan 0.000 0.454 228 R N 0.299 120.842 120.500 0.072 0.000 2.094 228 R HA -0.247 4.093 4.340 -0.000 0.000 0.239 228 R C 2.329 178.653 176.300 0.039 0.000 1.137 228 R CA 2.129 58.294 56.100 0.109 0.000 0.943 228 R CB -0.428 29.945 30.300 0.121 0.000 0.850 228 R HN 0.575 nan 8.270 nan 0.000 0.433 229 E N 0.362 120.578 120.200 0.028 0.000 2.051 229 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 229 E C 2.040 178.635 176.600 -0.008 0.000 0.991 229 E CA 1.419 57.829 56.400 0.016 0.000 0.799 229 E CB -0.123 29.587 29.700 0.018 0.000 0.748 229 E HN 0.394 nan 8.360 nan 0.000 0.449 230 A N 0.569 123.370 122.820 -0.032 0.000 1.898 230 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 230 A C 2.061 179.602 177.584 -0.072 0.000 1.181 230 A CA 1.240 53.246 52.037 -0.051 0.000 0.620 230 A CB -0.248 18.712 19.000 -0.066 0.000 0.819 230 A HN 0.136 nan 8.150 nan 0.000 0.442 231 M N -0.494 118.997 119.600 -0.182 0.000 2.254 231 M HA 0.009 4.489 4.480 -0.000 0.000 0.265 231 M C 2.410 178.693 176.300 -0.027 0.000 1.066 231 M CA 1.278 56.395 55.300 -0.306 0.000 1.123 231 M CB -1.446 30.474 32.600 -1.133 0.000 1.388 231 M HN 0.486 nan 8.290 nan 0.000 0.425 232 A N 0.197 123.015 122.820 -0.004 0.000 1.897 232 A HA 0.059 4.379 4.320 -0.000 0.000 0.215 232 A C 2.414 180.034 177.584 0.061 0.000 1.181 232 A CA 1.763 53.842 52.037 0.071 0.000 0.620 232 A CB -1.366 17.675 19.000 0.068 0.000 0.821 232 A HN 0.479 nan 8.150 nan 0.000 0.443 233 G N -0.480 108.342 108.800 0.037 0.000 2.422 233 G HA2 0.051 4.011 3.960 -0.000 0.000 0.218 233 G HA3 0.051 4.011 3.960 -0.000 0.000 0.218 233 G C 1.400 176.322 174.900 0.036 0.000 1.146 233 G CA 1.104 46.220 45.100 0.028 0.000 0.769 233 G HN 0.875 nan 8.290 nan 0.000 0.547 234 A N -0.268 122.601 122.820 0.083 0.000 2.276 234 A HA 0.487 4.807 4.320 -0.000 0.000 0.212 234 A C 1.898 179.470 177.584 -0.020 0.000 1.230 234 A CA 1.145 53.237 52.037 0.091 0.000 0.844 234 A CB -0.582 18.562 19.000 0.240 0.000 0.860 234 A HN 1.586 nan 8.150 nan 0.000 0.486 235 G N -1.736 107.067 108.800 0.006 0.000 2.143 235 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.249 235 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.249 235 G C -0.006 174.841 174.900 -0.088 0.000 0.981 235 G CA 0.062 45.123 45.100 -0.064 0.000 0.665 235 G HN 0.332 nan 8.290 nan 0.000 0.528 236 F N 0.693 120.642 119.950 -0.000 0.000 2.459 236 F HA 0.515 5.042 4.527 -0.000 0.000 0.346 236 F C 1.480 177.352 175.800 0.120 0.000 1.128 236 F CA -0.148 57.880 58.000 0.047 0.000 1.268 236 F CB 0.619 39.602 39.000 -0.027 0.000 1.161 236 F HN -0.057 nan 8.300 nan 0.000 0.583 237 R N 2.969 123.673 120.500 0.341 0.000 2.297 237 R HA 0.289 4.629 4.340 -0.000 0.000 0.308 237 R C -2.514 173.992 176.300 0.343 0.000 1.029 237 R CA -1.727 54.536 56.100 0.271 0.000 0.929 237 R CB 0.824 31.217 30.300 0.156 0.000 1.046 237 R HN 0.213 nan 8.270 nan 0.000 0.461 238 P HA -0.001 nan 4.420 nan 0.000 0.271 238 P C -0.052 177.195 177.300 -0.088 0.000 1.226 238 P CA 0.307 63.366 63.100 -0.068 0.000 0.765 238 P CB 0.722 32.414 31.700 -0.013 0.000 0.835 239 L N 2.056 123.164 121.223 -0.191 0.000 2.347 239 L HA 0.242 4.582 4.340 -0.000 0.000 0.196 239 L C 1.293 178.133 176.870 -0.049 0.000 1.072 239 L CA 0.741 55.540 54.840 -0.068 0.000 0.817 239 L CB -0.064 41.980 42.059 -0.026 0.000 1.029 239 L HN 0.441 nan 8.230 nan 0.000 0.478 240 E N 0.022 120.160 120.200 -0.104 0.000 2.447 240 E HA 0.331 4.681 4.350 -0.000 0.000 0.279 240 E C -1.532 174.999 176.600 -0.116 0.000 1.053 240 E CA -0.657 55.704 56.400 -0.065 0.000 0.840 240 E CB 1.967 31.673 29.700 0.011 0.000 1.409 240 E HN 0.019 nan 8.360 nan 0.000 0.461 241 E N -0.180 119.983 120.200 -0.063 0.000 2.248 241 E HA 0.689 5.039 4.350 -0.000 0.000 0.267 241 E C -1.298 175.297 176.600 -0.008 0.000 0.877 241 E CA -1.092 55.278 56.400 -0.051 0.000 0.759 241 E CB 2.221 31.900 29.700 -0.036 0.000 1.182 241 E HN 0.610 nan 8.360 nan 0.000 0.418 242 A N 1.591 124.416 122.820 0.009 0.000 2.386 242 A HA 0.867 5.187 4.320 -0.000 0.000 0.311 242 A C -1.219 176.397 177.584 0.055 0.000 1.068 242 A CA -0.485 51.571 52.037 0.031 0.000 0.743 242 A CB 1.728 20.749 19.000 0.035 0.000 1.258 242 A HN 0.594 nan 8.150 nan 0.000 0.429 243 A N 0.913 123.770 122.820 0.061 0.000 2.413 243 A HA 0.886 5.206 4.320 -0.000 0.000 0.307 243 A C -0.881 176.761 177.584 0.096 0.000 1.087 243 A CA -0.485 51.605 52.037 0.087 0.000 0.750 243 A CB 1.711 20.752 19.000 0.069 0.000 1.296 243 A HN 0.964 nan 8.150 nan 0.000 0.423 244 E N 0.344 120.629 120.200 0.142 0.000 2.367 244 E HA 0.498 4.848 4.350 -0.000 0.000 0.292 244 E C 0.310 177.038 176.600 0.212 0.000 0.900 244 E CA 0.871 57.358 56.400 0.146 0.000 0.807 244 E CB 0.843 30.620 29.700 0.128 0.000 1.337 244 E HN 2.219 nan 8.360 nan 0.000 0.394 245 G N 4.514 113.400 108.800 0.144 0.000 2.531 245 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.274 245 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.274 245 G C 0.696 175.617 174.900 0.035 0.000 1.159 245 G CA 0.466 45.639 45.100 0.123 0.000 0.969 245 G HN 0.710 nan 8.290 nan 0.000 0.554 246 E N -0.260 119.876 120.200 -0.107 0.000 2.489 246 E HA 0.239 4.589 4.350 -0.000 0.000 0.193 246 E C 0.176 176.546 176.600 -0.383 0.000 1.057 246 E CA -0.135 56.073 56.400 -0.319 0.000 0.866 246 E CB 0.066 29.471 29.700 -0.491 0.000 0.916 246 E HN 0.516 nan 8.360 nan 0.000 0.500 247 W N 1.172 122.499 121.300 0.045 0.000 2.627 247 W HA 0.467 5.127 4.660 -0.000 0.000 0.339 247 W C -0.358 176.188 176.519 0.045 0.000 1.058 247 W CA -1.093 56.284 57.345 0.052 0.000 1.223 247 W CB 1.689 31.186 29.460 0.062 0.000 1.389 247 W HN -0.140 nan 8.180 nan 0.000 0.541 248 V N 1.307 121.410 119.914 0.315 0.000 2.914 248 V HA 0.765 4.885 4.120 -0.000 0.000 0.314 248 V C -1.449 174.742 176.094 0.162 0.000 1.084 248 V CA -1.446 60.966 62.300 0.186 0.000 0.963 248 V CB 1.634 33.526 31.823 0.115 0.000 1.025 248 V HN 0.609 nan 8.190 nan 0.000 0.432 249 L N 3.610 124.888 121.223 0.091 0.000 2.329 249 L HA 0.741 5.081 4.340 -0.000 0.000 0.279 249 L C -1.284 175.578 176.870 -0.012 0.000 1.014 249 L CA -0.611 54.253 54.840 0.040 0.000 0.814 249 L CB 1.527 43.600 42.059 0.025 0.000 1.257 249 L HN 0.779 nan 8.230 nan 0.000 0.424 250 L N 5.541 126.732 121.223 -0.053 0.000 2.349 250 L HA 0.728 5.068 4.340 -0.000 0.000 0.278 250 L C -0.264 176.438 176.870 -0.280 0.000 0.996 250 L CA -0.557 54.193 54.840 -0.150 0.000 0.825 250 L CB 1.764 43.820 42.059 -0.004 0.000 1.243 250 L HN 0.730 nan 8.230 nan 0.000 0.412 251 A N 3.510 126.067 122.820 -0.439 0.000 2.305 251 A HA 0.814 5.134 4.320 -0.000 0.000 0.322 251 A C -1.450 175.736 177.584 -0.664 0.000 1.187 251 A CA -0.224 51.545 52.037 -0.445 0.000 0.825 251 A CB 0.573 19.337 19.000 -0.395 0.000 1.164 251 A HN 0.595 nan 8.150 nan 0.000 0.498 252 Y N 0.080 120.274 120.300 -0.178 0.000 2.545 252 Y HA 0.621 5.171 4.550 -0.000 0.000 0.348 252 Y C 0.685 176.618 175.900 0.055 0.000 1.002 252 Y CA -0.473 57.595 58.100 -0.053 0.000 1.039 252 Y CB 2.694 41.056 38.460 -0.162 0.000 1.271 252 Y HN 0.848 nan 8.280 nan 0.000 0.467 253 G N 1.348 110.352 108.800 0.340 0.000 2.530 253 G HA2 0.600 4.560 3.960 -0.000 0.000 0.316 253 G HA3 0.600 4.560 3.960 -0.000 0.000 0.316 253 G C -1.116 173.965 174.900 0.302 0.000 1.298 253 G CA -0.971 44.290 45.100 0.268 0.000 0.948 253 G HN 0.654 nan 8.290 nan 0.000 0.486 254 R N 0.000 120.617 120.500 0.195 0.000 2.786 254 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 254 R CA 0.000 56.043 56.100 -0.095 0.000 0.921 254 R CB 0.000 30.118 30.300 -0.303 0.000 0.687 254 R HN 0.000 nan 8.270 nan 0.000 0.535