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 2e6h_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRILVTNDDG IYSPGLWALA EAASQFGEVF VAAPDXXXXX XXHAITIAHP DATA SEQUENCE VRAYPHPSPX XXPHFPAYRV RGTPADCVAL GLHLFGPVDL VLSGVNLGSN DATA SEQUENCE LGHEIWHSGT VAAAKQGYLF GLSAAAFSVP LNGEVPDFAG LRPWLLRTLE DATA SEQUENCE TLLRLERPFL VNVNLPLRPK GFLWTRQSVR AYEGVVIPGE DPMGRPFYWF DATA SEQUENCE APRPLKEAEE GTDRWAVAQG FVSATPLRLD LTDETRLQPT L 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 0.000 176.377 176.300 0.128 0.000 1.140 1 M CA 0.000 55.363 55.300 0.105 0.000 0.988 1 M CB 0.000 32.665 32.600 0.108 0.000 1.302 2 R N 1.929 122.517 120.500 0.146 0.000 2.387 2 R HA 0.819 5.159 4.340 -0.000 0.000 0.314 2 R C -1.334 175.083 176.300 0.194 0.000 0.958 2 R CA -0.512 55.727 56.100 0.232 0.000 0.846 2 R CB 1.767 32.236 30.300 0.283 0.000 1.147 2 R HN 0.661 nan 8.270 nan 0.000 0.447 3 I N 3.980 124.661 120.570 0.185 0.000 2.406 3 I HA 0.272 4.442 4.170 -0.000 0.000 0.290 3 I C -0.798 175.391 176.117 0.119 0.000 0.999 3 I CA -1.115 60.254 61.300 0.115 0.000 1.124 3 I CB 1.784 39.813 38.000 0.049 0.000 1.289 3 I HN 0.300 nan 8.210 nan 0.000 0.441 4 L N 8.170 129.453 121.223 0.100 0.000 2.275 4 L HA 0.560 4.900 4.340 -0.000 0.000 0.288 4 L C -0.732 176.133 176.870 -0.009 0.000 1.046 4 L CA -0.183 54.702 54.840 0.075 0.000 0.805 4 L CB 1.396 43.525 42.059 0.116 0.000 1.193 4 L HN 0.342 nan 8.230 nan 0.000 0.426 5 V N 5.034 124.890 119.914 -0.097 0.000 2.459 5 V HA 0.710 4.830 4.120 -0.000 0.000 0.295 5 V C 0.192 176.182 176.094 -0.174 0.000 1.029 5 V CA -0.218 61.978 62.300 -0.174 0.000 0.874 5 V CB 1.459 33.084 31.823 -0.330 0.000 0.985 5 V HN 0.944 nan 8.190 nan 0.000 0.438 6 T N 3.588 118.058 114.554 -0.140 0.000 2.654 6 T HA 0.690 5.040 4.350 -0.000 0.000 0.289 6 T C -1.351 173.266 174.700 -0.137 0.000 1.062 6 T CA -0.397 61.626 62.100 -0.128 0.000 1.041 6 T CB 1.919 70.762 68.868 -0.043 0.000 1.417 6 T HN 0.960 nan 8.240 nan 0.000 0.510 7 N N -0.020 118.613 118.700 -0.111 0.000 3.387 7 N HA 0.290 5.030 4.740 -0.000 0.000 0.294 7 N C -0.618 174.854 175.510 -0.064 0.000 1.519 7 N CA -0.331 52.663 53.050 -0.093 0.000 0.875 7 N CB 0.753 39.159 38.487 -0.135 0.000 1.657 7 N HN 0.576 nan 8.380 nan 0.000 0.527 8 D N -1.770 118.602 120.400 -0.047 0.000 2.455 8 D HA 0.209 4.849 4.640 -0.000 0.000 0.228 8 D C 0.118 176.425 176.300 0.012 0.000 1.070 8 D CA 0.299 54.285 54.000 -0.023 0.000 0.881 8 D CB 0.218 40.994 40.800 -0.040 0.000 1.087 8 D HN 0.442 nan 8.370 nan 0.000 0.498 9 D N 0.278 120.682 120.400 0.005 0.000 2.348 9 D HA 0.177 4.817 4.640 -0.000 0.000 0.216 9 D C 1.103 177.425 176.300 0.037 0.000 0.970 9 D CA 1.199 55.220 54.000 0.034 0.000 0.889 9 D CB 0.295 41.118 40.800 0.039 0.000 0.912 9 D HN 0.368 nan 8.370 nan 0.000 0.524 10 G N 0.566 109.359 108.800 -0.011 0.000 2.662 10 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.686 10 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.686 10 G C 0.448 175.282 174.900 -0.110 0.000 1.271 10 G CA -0.358 44.726 45.100 -0.027 0.000 0.816 10 G HN 0.143 nan 8.290 nan 0.000 0.608 11 I N 0.004 120.431 120.570 -0.238 0.000 2.700 11 I HA 0.016 4.186 4.170 -0.000 0.000 0.261 11 I C 1.922 177.918 176.117 -0.202 0.000 1.219 11 I CA 1.591 62.677 61.300 -0.358 0.000 1.463 11 I CB -0.147 37.463 38.000 -0.650 0.000 1.092 11 I HN 0.525 nan 8.210 nan 0.000 0.452 12 Y N -1.035 119.364 120.300 0.166 0.000 2.462 12 Y HA 0.285 4.835 4.550 -0.000 0.000 0.261 12 Y C 1.642 177.687 175.900 0.240 0.000 1.146 12 Y CA -0.061 58.192 58.100 0.255 0.000 1.283 12 Y CB -0.591 37.971 38.460 0.169 0.000 1.090 12 Y HN 0.001 nan 8.280 nan 0.000 0.526 13 S N 3.330 119.167 115.700 0.228 0.000 2.533 13 S HA 0.035 4.505 4.470 -0.000 0.000 0.282 13 S C -1.157 173.530 174.600 0.146 0.000 1.304 13 S CA -1.230 57.061 58.200 0.151 0.000 1.063 13 S CB 0.787 64.009 63.200 0.038 0.000 0.881 13 S HN 0.111 nan 8.310 nan 0.000 0.493 14 P HA 0.018 nan 4.420 nan 0.000 0.223 14 P C 1.467 178.608 177.300 -0.264 0.000 1.151 14 P CA 1.080 64.265 63.100 0.142 0.000 0.787 14 P CB -0.327 31.519 31.700 0.243 0.000 0.788 15 G N 0.769 109.381 108.800 -0.313 0.000 2.408 15 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.217 15 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.217 15 G C 1.493 176.068 174.900 -0.542 0.000 1.150 15 G CA 0.473 45.183 45.100 -0.649 0.000 0.776 15 G HN 0.241 nan 8.290 nan 0.000 0.542 16 L N -0.385 120.564 121.223 -0.455 0.000 2.017 16 L HA 0.030 4.370 4.340 -0.000 0.000 0.208 16 L C 2.506 178.909 176.870 -0.779 0.000 1.073 16 L CA 1.671 56.120 54.840 -0.652 0.000 0.745 16 L CB -0.611 40.939 42.059 -0.848 0.000 0.894 16 L HN 0.428 nan 8.230 nan 0.000 0.432 17 W N -0.807 120.344 121.300 -0.248 0.000 2.467 17 W HA 0.074 4.734 4.660 -0.000 0.000 0.275 17 W C 2.465 178.844 176.519 -0.234 0.000 1.239 17 W CA 0.793 58.011 57.345 -0.211 0.000 1.266 17 W CB -0.646 28.775 29.460 -0.064 0.000 1.112 17 W HN 0.246 nan 8.180 nan 0.000 0.576 18 A N 0.240 122.915 122.820 -0.242 0.000 1.898 18 A HA -0.143 4.176 4.320 -0.000 0.000 0.216 18 A C 1.931 179.374 177.584 -0.235 0.000 1.181 18 A CA 1.410 53.292 52.037 -0.257 0.000 0.620 18 A CB -0.851 17.743 19.000 -0.678 0.000 0.819 18 A HN 0.245 nan 8.150 nan 0.000 0.442 19 L N -0.187 120.821 121.223 -0.359 0.000 2.056 19 L HA -0.004 4.336 4.340 -0.000 0.000 0.207 19 L C 2.671 179.335 176.870 -0.344 0.000 1.078 19 L CA 2.059 56.676 54.840 -0.372 0.000 0.749 19 L CB -0.959 40.841 42.059 -0.432 0.000 0.901 19 L HN 0.346 nan 8.230 nan 0.000 0.433 20 A N -0.805 121.748 122.820 -0.444 0.000 1.883 20 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 20 A C 2.324 179.689 177.584 -0.366 0.000 1.186 20 A CA 1.869 53.518 52.037 -0.647 0.000 0.624 20 A CB -0.791 17.512 19.000 -1.162 0.000 0.822 20 A HN 0.551 nan 8.150 nan 0.000 0.444 21 E N 0.290 120.454 120.200 -0.060 0.000 2.077 21 E HA -0.165 4.184 4.350 -0.000 0.000 0.193 21 E C 2.251 178.914 176.600 0.105 0.000 0.989 21 E CA 1.372 57.901 56.400 0.214 0.000 0.800 21 E CB -0.379 29.451 29.700 0.216 0.000 0.746 21 E HN 0.463 nan 8.360 nan 0.000 0.452 22 A N 1.392 124.233 122.820 0.036 0.000 1.883 22 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 22 A C 2.476 180.164 177.584 0.173 0.000 1.186 22 A CA 2.438 54.525 52.037 0.082 0.000 0.624 22 A CB -0.866 18.156 19.000 0.036 0.000 0.822 22 A HN 0.365 nan 8.150 nan 0.000 0.444 23 A N 0.300 123.170 122.820 0.083 0.000 1.972 23 A HA -0.096 4.224 4.320 -0.000 0.000 0.219 23 A C 2.429 180.125 177.584 0.187 0.000 1.169 23 A CA 2.262 54.393 52.037 0.157 0.000 0.635 23 A CB -0.987 17.994 19.000 -0.033 0.000 0.810 23 A HN 1.115 nan 8.150 nan 0.000 0.446 24 S N -0.750 115.020 115.700 0.117 0.000 2.469 24 S HA -0.163 4.307 4.470 -0.000 0.000 0.238 24 S C 1.516 176.127 174.600 0.018 0.000 0.998 24 S CA 1.208 59.477 58.200 0.115 0.000 0.957 24 S CB -0.332 63.012 63.200 0.239 0.000 0.764 24 S HN 0.564 nan 8.310 nan 0.000 0.514 25 Q N -0.128 119.631 119.800 -0.067 0.000 2.472 25 Q HA 0.208 4.548 4.340 -0.000 0.000 0.208 25 Q C 0.509 176.172 176.000 -0.561 0.000 0.958 25 Q CA 0.683 56.281 55.803 -0.342 0.000 0.932 25 Q CB -0.426 28.002 28.738 -0.517 0.000 1.007 25 Q HN 0.789 nan 8.270 nan 0.000 0.508 26 F N -1.184 118.776 119.950 0.017 0.000 2.746 26 F HA 0.439 4.966 4.527 -0.000 0.000 0.313 26 F C 1.168 176.985 175.800 0.028 0.000 1.095 26 F CA 0.178 58.193 58.000 0.026 0.000 1.224 26 F CB 1.160 40.183 39.000 0.038 0.000 1.060 26 F HN -0.019 nan 8.300 nan 0.000 0.584 27 G N -0.177 108.714 108.800 0.150 0.000 2.340 27 G HA2 0.332 4.292 3.960 -0.000 0.000 0.299 27 G HA3 0.332 4.292 3.960 -0.000 0.000 0.299 27 G C -1.653 173.265 174.900 0.030 0.000 1.291 27 G CA -0.992 44.167 45.100 0.097 0.000 0.841 27 G HN -0.061 nan 8.290 nan 0.000 0.500 28 E N -0.592 119.611 120.200 0.005 0.000 2.316 28 E HA 0.462 4.812 4.350 -0.000 0.000 0.275 28 E C -0.366 176.027 176.600 -0.344 0.000 1.029 28 E CA -0.257 56.055 56.400 -0.147 0.000 0.871 28 E CB 2.054 31.720 29.700 -0.056 0.000 1.022 28 E HN 0.280 nan 8.360 nan 0.000 0.418 29 V N 4.634 124.252 119.914 -0.493 0.000 2.459 29 V HA 0.422 4.542 4.120 -0.000 0.000 0.295 29 V C -0.842 174.727 176.094 -0.875 0.000 1.029 29 V CA -0.647 61.357 62.300 -0.493 0.000 0.874 29 V CB 0.469 32.172 31.823 -0.199 0.000 0.985 29 V HN 0.501 nan 8.190 nan 0.000 0.438 30 F N 3.122 122.906 119.950 -0.278 0.000 2.551 30 F HA 0.723 5.250 4.527 -0.000 0.000 0.316 30 F C -0.119 175.394 175.800 -0.479 0.000 1.089 30 F CA -0.988 56.640 58.000 -0.621 0.000 0.915 30 F CB 2.025 40.249 39.000 -1.293 0.000 1.186 30 F HN 0.141 nan 8.300 nan 0.000 0.456 31 V N 2.126 121.918 119.914 -0.204 0.000 2.555 31 V HA 0.875 4.995 4.120 -0.000 0.000 0.302 31 V C -0.603 175.583 176.094 0.152 0.000 1.038 31 V CA -0.835 61.410 62.300 -0.092 0.000 0.887 31 V CB 1.604 33.330 31.823 -0.162 0.000 0.991 31 V HN 0.915 nan 8.190 nan 0.000 0.434 32 A N 3.678 126.562 122.820 0.108 0.000 2.476 32 A HA 0.925 5.244 4.320 -0.000 0.000 0.280 32 A C -0.479 177.127 177.584 0.037 0.000 1.081 32 A CA -0.012 52.136 52.037 0.185 0.000 0.753 32 A CB 1.297 20.443 19.000 0.244 0.000 1.248 32 A HN 1.428 nan 8.150 nan 0.000 0.424 33 A N 3.414 126.231 122.820 -0.004 0.000 2.454 33 A HA 0.981 5.301 4.320 -0.000 0.000 0.302 33 A C -3.176 174.384 177.584 -0.040 0.000 1.079 33 A CA -1.952 50.043 52.037 -0.070 0.000 0.731 33 A CB 1.198 20.086 19.000 -0.187 0.000 1.299 33 A HN 0.470 nan 8.150 nan 0.000 0.413 34 P HA 0.145 nan 4.420 nan 0.000 0.267 34 P C -0.542 176.759 177.300 0.002 0.000 1.200 34 P CA 0.246 63.355 63.100 0.015 0.000 0.772 34 P CB 0.515 32.236 31.700 0.034 0.000 0.855 44 A N 1.184 124.072 122.820 0.112 0.000 2.252 44 A HA 0.563 4.883 4.320 -0.000 0.000 0.305 44 A C 0.133 177.739 177.584 0.037 0.000 1.097 44 A CA -0.461 51.610 52.037 0.056 0.000 0.849 44 A CB 0.461 19.482 19.000 0.035 0.000 1.142 44 A HN 0.262 nan 8.150 nan 0.000 0.499 45 I N 1.351 121.928 120.570 0.013 0.000 2.533 45 I HA 0.041 4.211 4.170 -0.000 0.000 0.284 45 I C 0.362 176.472 176.117 -0.013 0.000 1.109 45 I CA 0.237 61.543 61.300 0.011 0.000 1.412 45 I CB 0.728 38.743 38.000 0.026 0.000 1.396 45 I HN 0.561 nan 8.210 nan 0.000 0.543 46 T N 7.818 122.346 114.554 -0.043 0.000 2.853 46 T HA 0.190 4.540 4.350 -0.000 0.000 0.298 46 T C 1.186 175.807 174.700 -0.132 0.000 0.978 46 T CA 0.111 62.142 62.100 -0.114 0.000 1.152 46 T CB 0.433 69.170 68.868 -0.218 0.000 0.914 46 T HN 0.604 nan 8.240 nan 0.000 0.539 47 I N 0.228 120.734 120.570 -0.108 0.000 4.730 47 I HA 0.396 4.566 4.170 -0.000 0.000 0.332 47 I C 2.055 178.139 176.117 -0.056 0.000 1.299 47 I CA -0.352 60.902 61.300 -0.077 0.000 1.294 47 I CB -0.265 37.716 38.000 -0.031 0.000 1.317 47 I HN 0.568 nan 8.210 nan 0.000 0.457 48 A N 2.280 125.084 122.820 -0.026 0.000 1.933 48 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 48 A C 1.162 178.820 177.584 0.124 0.000 1.175 48 A CA 1.814 53.893 52.037 0.071 0.000 0.628 48 A CB -0.769 18.327 19.000 0.160 0.000 0.814 48 A HN 0.799 nan 8.150 nan 0.000 0.444 49 H N -2.527 116.545 119.070 0.002 0.000 2.960 49 H HA 0.628 5.184 4.556 -0.000 0.000 0.338 49 H C -3.358 171.967 175.328 -0.005 0.000 1.261 49 H CA -2.056 53.993 56.048 0.001 0.000 1.136 49 H CB 0.270 30.036 29.762 0.007 0.000 1.875 49 H HN 0.072 nan 8.280 nan 0.000 0.550 50 P HA 0.282 nan 4.420 nan 0.000 0.278 50 P C -0.466 176.822 177.300 -0.021 0.000 1.258 50 P CA -0.558 62.522 63.100 -0.034 0.000 0.811 50 P CB 1.821 33.526 31.700 0.008 0.000 1.063 51 V N 2.050 121.923 119.914 -0.069 0.000 2.667 51 V HA 0.444 4.564 4.120 -0.000 0.000 0.308 51 V C 0.675 176.739 176.094 -0.050 0.000 1.048 51 V CA -0.737 61.539 62.300 -0.041 0.000 0.928 51 V CB 1.509 33.286 31.823 -0.076 0.000 1.004 51 V HN 0.507 nan 8.190 nan 0.000 0.444 52 R N 1.801 122.276 120.500 -0.041 0.000 2.532 52 R HA 0.866 5.206 4.340 -0.000 0.000 0.295 52 R C -0.632 175.482 176.300 -0.310 0.000 0.968 52 R CA -0.339 55.656 56.100 -0.175 0.000 0.916 52 R CB 1.994 32.257 30.300 -0.060 0.000 1.124 52 R HN 0.898 nan 8.270 nan 0.000 0.463 53 A N 2.153 124.636 122.820 -0.561 0.000 2.539 53 A HA 0.718 5.038 4.320 -0.000 0.000 0.296 53 A C -1.834 175.398 177.584 -0.587 0.000 1.073 53 A CA -0.634 51.180 52.037 -0.372 0.000 0.700 53 A CB 1.202 20.180 19.000 -0.038 0.000 1.296 53 A HN 0.627 nan 8.150 nan 0.000 0.405 54 Y N -0.236 120.225 120.300 0.269 0.000 2.492 54 Y HA 0.525 5.075 4.550 -0.000 0.000 0.346 54 Y C -2.607 173.209 175.900 -0.138 0.000 0.997 54 Y CA -2.488 55.684 58.100 0.121 0.000 1.025 54 Y CB 1.783 40.306 38.460 0.104 0.000 1.263 54 Y HN 0.430 nan 8.280 nan 0.000 0.454 55 P HA 0.004 nan 4.420 nan 0.000 0.265 55 P C -0.751 176.509 177.300 -0.067 0.000 1.187 55 P CA 0.716 63.490 63.100 -0.544 0.000 0.766 55 P CB 0.368 31.891 31.700 -0.295 0.000 0.820 56 H N 3.325 122.340 119.070 -0.091 0.000 2.894 56 H HA 0.362 4.918 4.556 -0.000 0.000 0.367 56 H C -2.684 172.687 175.328 0.072 0.000 1.144 56 H CA -2.140 53.930 56.048 0.037 0.000 1.180 56 H CB 2.337 32.149 29.762 0.083 0.000 1.758 56 H HN 0.268 nan 8.280 nan 0.000 0.541 57 P HA 0.094 nan 4.420 nan 0.000 0.279 57 P C -0.235 177.051 177.300 -0.024 0.000 1.239 57 P CA -0.379 62.697 63.100 -0.041 0.000 0.789 57 P CB 1.485 33.114 31.700 -0.118 0.000 0.933 58 S N 2.945 118.590 115.700 -0.092 0.000 2.661 58 S HA 0.533 5.003 4.470 -0.000 0.000 0.265 58 S C -2.074 172.222 174.600 -0.505 0.000 1.225 58 S CA -0.882 56.999 58.200 -0.532 0.000 0.986 58 S CB -1.178 61.835 63.200 -0.311 0.000 1.008 58 S HN 0.341 nan 8.310 nan 0.000 0.565 64 H N 2.021 120.736 119.070 -0.591 0.000 2.489 64 H HA 0.714 5.270 4.556 -0.000 0.000 0.322 64 H C -1.230 173.750 175.328 -0.579 0.000 1.091 64 H CA -0.219 55.557 56.048 -0.453 0.000 1.291 64 H CB 0.399 30.026 29.762 -0.224 0.000 1.436 64 H HN 0.160 nan 8.280 nan 0.000 0.480 65 F N 5.452 125.031 119.950 -0.619 0.000 2.520 65 F HA 0.374 4.901 4.527 -0.000 0.000 0.322 65 F C -2.145 173.387 175.800 -0.446 0.000 1.103 65 F CA -2.790 54.974 58.000 -0.393 0.000 0.926 65 F CB 1.590 40.555 39.000 -0.059 0.000 1.154 65 F HN 0.538 nan 8.300 nan 0.000 0.453 66 P HA 0.338 nan 4.420 nan 0.000 0.267 66 P C -1.082 176.376 177.300 0.263 0.000 1.205 66 P CA 0.089 63.303 63.100 0.191 0.000 0.765 66 P CB 0.767 32.702 31.700 0.392 0.000 0.828 67 A N 3.157 126.199 122.820 0.370 0.000 2.549 67 A HA 0.717 5.037 4.320 -0.000 0.000 0.297 67 A C -1.915 175.920 177.584 0.417 0.000 1.061 67 A CA -0.391 51.913 52.037 0.446 0.000 0.690 67 A CB 1.122 20.396 19.000 0.457 0.000 1.287 67 A HN 0.370 nan 8.150 nan 0.000 0.402 68 Y N 0.541 121.046 120.300 0.341 0.000 2.442 68 Y HA 0.595 5.145 4.550 -0.000 0.000 0.344 68 Y C 0.522 176.513 175.900 0.152 0.000 0.976 68 Y CA -0.507 57.748 58.100 0.257 0.000 1.040 68 Y CB 2.063 40.642 38.460 0.198 0.000 1.228 68 Y HN 0.802 nan 8.280 nan 0.000 0.451 69 R N 2.107 122.750 120.500 0.238 0.000 2.294 69 R HA 0.785 5.125 4.340 -0.000 0.000 0.319 69 R C -1.917 174.484 176.300 0.168 0.000 0.984 69 R CA -0.663 55.493 56.100 0.094 0.000 0.861 69 R CB 0.940 31.211 30.300 -0.048 0.000 1.104 69 R HN 0.386 nan 8.270 nan 0.000 0.451 70 V N 4.318 124.297 119.914 0.108 0.000 2.435 70 V HA 0.357 4.477 4.120 -0.000 0.000 0.290 70 V C 0.591 176.738 176.094 0.089 0.000 1.030 70 V CA -0.943 61.407 62.300 0.084 0.000 0.881 70 V CB 1.470 33.328 31.823 0.059 0.000 0.983 70 V HN 0.781 nan 8.190 nan 0.000 0.445 71 R N 3.519 124.076 120.500 0.096 0.000 4.138 71 R HA 0.529 4.869 4.340 -0.000 0.000 0.206 71 R C 0.464 176.823 176.300 0.098 0.000 1.667 71 R CA 0.045 56.218 56.100 0.123 0.000 1.481 71 R CB 0.425 30.827 30.300 0.169 0.000 1.388 71 R HN 0.954 nan 8.270 nan 0.000 0.776 72 G N -0.292 108.557 108.800 0.081 0.000 2.650 72 G HA2 0.157 4.117 3.960 -0.000 0.000 0.310 72 G HA3 0.157 4.117 3.960 -0.000 0.000 0.310 72 G C -0.553 174.391 174.900 0.074 0.000 1.270 72 G CA -0.547 44.595 45.100 0.069 0.000 0.810 72 G HN 0.193 nan 8.290 nan 0.000 0.493 73 T N -1.328 113.269 114.554 0.072 0.000 2.816 73 T HA 0.507 4.857 4.350 -0.000 0.000 0.282 73 T C -1.719 173.025 174.700 0.073 0.000 0.993 73 T CA -1.122 61.038 62.100 0.100 0.000 0.994 73 T CB 1.962 70.901 68.868 0.118 0.000 1.025 73 T HN 0.100 nan 8.240 nan 0.000 0.529 74 P HA 0.013 nan 4.420 nan 0.000 0.219 74 P C 1.462 178.780 177.300 0.029 0.000 1.146 74 P CA 1.213 64.325 63.100 0.020 0.000 0.808 74 P CB -0.235 31.443 31.700 -0.037 0.000 0.779 75 A N -0.457 122.388 122.820 0.041 0.000 1.968 75 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 75 A C 1.949 179.575 177.584 0.070 0.000 1.169 75 A CA 1.581 53.645 52.037 0.044 0.000 0.638 75 A CB -1.142 17.875 19.000 0.029 0.000 0.812 75 A HN 0.061 nan 8.150 nan 0.000 0.446 76 D N -0.266 120.167 120.400 0.054 0.000 2.117 76 D HA -0.120 4.520 4.640 -0.000 0.000 0.197 76 D C 1.985 178.310 176.300 0.042 0.000 0.987 76 D CA 1.303 55.327 54.000 0.038 0.000 0.829 76 D CB -0.546 40.263 40.800 0.016 0.000 0.961 76 D HN 0.438 nan 8.370 nan 0.000 0.460 77 C N 0.270 119.598 119.300 0.047 0.000 2.413 77 C HA -0.083 4.377 4.460 -0.000 0.000 0.277 77 C C 2.926 177.959 174.990 0.071 0.000 1.265 77 C CA 0.205 59.254 59.018 0.051 0.000 1.752 77 C CB -0.816 26.950 27.740 0.043 0.000 1.998 77 C HN 0.169 nan 8.230 nan 0.000 0.489 78 V N 1.296 121.269 119.914 0.098 0.000 2.307 78 V HA -0.181 3.939 4.120 -0.000 0.000 0.245 78 V C 2.730 178.913 176.094 0.149 0.000 1.045 78 V CA 2.213 64.601 62.300 0.146 0.000 1.024 78 V CB -1.300 30.641 31.823 0.196 0.000 0.651 78 V HN 0.582 nan 8.190 nan 0.000 0.449 79 A N -0.268 122.666 122.820 0.190 0.000 1.902 79 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 79 A C 2.171 179.721 177.584 -0.057 0.000 1.181 79 A CA 2.167 54.250 52.037 0.078 0.000 0.623 79 A CB -0.579 18.515 19.000 0.156 0.000 0.818 79 A HN 0.447 nan 8.150 nan 0.000 0.443 80 L N -0.065 121.133 121.223 -0.041 0.000 2.056 80 L HA 0.038 4.378 4.340 -0.000 0.000 0.207 80 L C 2.446 179.235 176.870 -0.135 0.000 1.078 80 L CA 2.176 56.953 54.840 -0.104 0.000 0.749 80 L CB -0.990 41.001 42.059 -0.113 0.000 0.901 80 L HN 0.307 nan 8.230 nan 0.000 0.433 81 G N -0.332 108.443 108.800 -0.041 0.000 2.440 81 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.218 81 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.218 81 G C 1.582 176.479 174.900 -0.005 0.000 1.154 81 G CA 1.144 46.282 45.100 0.063 0.000 0.767 81 G HN 0.425 nan 8.290 nan 0.000 0.552 82 L N -0.508 120.682 121.223 -0.055 0.000 2.083 82 L HA -0.113 4.227 4.340 -0.000 0.000 0.209 82 L C 2.637 179.408 176.870 -0.164 0.000 1.083 82 L CA 1.393 56.161 54.840 -0.120 0.000 0.752 82 L CB -0.615 41.302 42.059 -0.236 0.000 0.899 82 L HN 0.376 nan 8.230 nan 0.000 0.433 83 H N 0.773 119.679 119.070 -0.273 0.000 2.326 83 H HA -0.106 4.450 4.556 -0.000 0.000 0.301 83 H C 2.312 177.415 175.328 -0.374 0.000 1.081 83 H CA 1.493 57.367 56.048 -0.290 0.000 1.334 83 H CB 0.206 29.804 29.762 -0.272 0.000 1.385 83 H HN 0.258 nan 8.280 nan 0.000 0.504 84 L N -0.383 120.487 121.223 -0.589 0.000 2.141 84 L HA -0.116 4.224 4.340 -0.000 0.000 0.209 84 L C 1.279 177.556 176.870 -0.988 0.000 1.094 84 L CA 1.064 55.317 54.840 -0.979 0.000 0.763 84 L CB -0.163 40.973 42.059 -1.538 0.000 0.908 84 L HN 0.197 nan 8.230 nan 0.000 0.437 85 F N -0.789 118.944 119.950 -0.362 0.000 2.724 85 F HA 0.341 4.868 4.527 -0.000 0.000 0.310 85 F C 1.457 176.977 175.800 -0.467 0.000 1.107 85 F CA -0.744 56.932 58.000 -0.539 0.000 1.218 85 F CB -0.191 38.364 39.000 -0.740 0.000 1.042 85 F HN -0.126 nan 8.300 nan 0.000 0.540 86 G N 2.565 111.244 108.800 -0.202 0.000 2.630 86 G HA2 0.293 4.253 3.960 -0.000 0.000 0.236 86 G HA3 0.293 4.253 3.960 -0.000 0.000 0.236 86 G C -2.136 172.680 174.900 -0.140 0.000 1.248 86 G CA -0.634 44.373 45.100 -0.154 0.000 0.844 86 G HN -0.027 nan 8.290 nan 0.000 0.588 87 P HA 0.417 nan 4.420 nan 0.000 0.281 87 P C -0.857 176.424 177.300 -0.033 0.000 1.249 87 P CA -0.428 62.634 63.100 -0.063 0.000 0.810 87 P CB 1.838 33.514 31.700 -0.041 0.000 1.008 88 V N 2.249 122.152 119.914 -0.018 0.000 2.628 88 V HA 0.194 4.314 4.120 -0.000 0.000 0.306 88 V C 0.729 176.838 176.094 0.025 0.000 1.045 88 V CA -0.239 62.079 62.300 0.031 0.000 0.905 88 V CB 1.862 33.710 31.823 0.042 0.000 0.997 88 V HN 0.567 nan 8.190 nan 0.000 0.436 89 D N 2.189 122.616 120.400 0.046 0.000 2.380 89 D HA 0.189 4.829 4.640 -0.000 0.000 0.212 89 D C 0.005 176.303 176.300 -0.004 0.000 1.021 89 D CA 0.648 54.660 54.000 0.020 0.000 0.884 89 D CB 1.452 42.276 40.800 0.039 0.000 1.001 89 D HN 0.287 nan 8.370 nan 0.000 0.506 90 L N 0.685 121.922 121.223 0.023 0.000 2.445 90 L HA 0.397 4.737 4.340 -0.000 0.000 0.262 90 L C -1.690 175.205 176.870 0.042 0.000 0.974 90 L CA -0.735 54.108 54.840 0.004 0.000 0.822 90 L CB 2.599 44.680 42.059 0.038 0.000 1.339 90 L HN -0.351 nan 8.230 nan 0.000 0.409 91 V N 5.567 125.506 119.914 0.041 0.000 2.448 91 V HA 0.548 4.668 4.120 -0.000 0.000 0.295 91 V C -0.383 175.771 176.094 0.100 0.000 1.025 91 V CA -0.434 61.907 62.300 0.068 0.000 0.859 91 V CB 1.545 33.413 31.823 0.075 0.000 0.988 91 V HN 0.618 nan 8.190 nan 0.000 0.431 92 L N 3.631 124.907 121.223 0.088 0.000 2.362 92 L HA 0.671 5.011 4.340 -0.000 0.000 0.275 92 L C -0.113 176.808 176.870 0.086 0.000 0.998 92 L CA -0.266 54.665 54.840 0.152 0.000 0.820 92 L CB 2.107 44.212 42.059 0.076 0.000 1.270 92 L HN 0.621 nan 8.230 nan 0.000 0.415 93 S N 1.448 117.249 115.700 0.169 0.000 2.519 93 S HA 0.926 5.396 4.470 -0.000 0.000 0.309 93 S C -0.132 174.543 174.600 0.125 0.000 1.100 93 S CA 0.297 58.544 58.200 0.079 0.000 1.059 93 S CB 1.408 64.637 63.200 0.048 0.000 1.008 93 S HN 1.022 nan 8.310 nan 0.000 0.478 94 G N 2.211 111.014 108.800 0.004 0.000 2.270 94 G HA2 0.016 3.976 3.960 -0.000 0.000 0.268 94 G HA3 0.016 3.976 3.960 -0.000 0.000 0.268 94 G C -1.360 173.460 174.900 -0.135 0.000 1.312 94 G CA -0.352 44.753 45.100 0.009 0.000 1.050 94 G HN 0.993 nan 8.290 nan 0.000 0.474 95 V N 1.688 121.516 119.914 -0.144 0.000 2.439 95 V HA 0.339 4.459 4.120 -0.000 0.000 0.271 95 V C 0.860 176.997 176.094 0.072 0.000 1.040 95 V CA -0.077 62.246 62.300 0.039 0.000 1.002 95 V CB 0.772 32.656 31.823 0.102 0.000 1.000 95 V HN 0.746 nan 8.190 nan 0.000 0.477 96 N N 4.326 123.086 118.700 0.099 0.000 2.492 96 N HA 0.138 4.878 4.740 -0.000 0.000 0.262 96 N C -0.630 174.954 175.510 0.123 0.000 1.202 96 N CA -0.247 52.852 53.050 0.082 0.000 0.926 96 N CB 0.662 39.184 38.487 0.059 0.000 1.078 96 N HN 0.511 nan 8.380 nan 0.000 0.454 97 L N 3.236 124.531 121.223 0.121 0.000 2.334 97 L HA 0.499 4.839 4.340 -0.000 0.000 0.286 97 L C 0.730 177.653 176.870 0.088 0.000 1.108 97 L CA 0.378 55.297 54.840 0.133 0.000 0.875 97 L CB 0.041 42.188 42.059 0.145 0.000 1.246 97 L HN 0.779 nan 8.230 nan 0.000 0.439 98 G N 1.198 110.042 108.800 0.073 0.000 2.379 98 G HA2 0.123 4.083 3.960 -0.000 0.000 0.609 98 G HA3 0.123 4.083 3.960 -0.000 0.000 0.609 98 G C -0.516 174.408 174.900 0.040 0.000 1.484 98 G CA -0.546 44.585 45.100 0.051 0.000 0.921 98 G HN 0.645 nan 8.290 nan 0.000 0.658 99 S N 0.658 116.372 115.700 0.023 0.000 2.576 99 S HA 0.533 5.003 4.470 -0.000 0.000 0.272 99 S C 0.264 174.862 174.600 -0.004 0.000 1.352 99 S CA -0.073 58.130 58.200 0.006 0.000 1.021 99 S CB 1.214 64.412 63.200 -0.003 0.000 0.887 99 S HN 0.764 nan 8.310 nan 0.000 0.542 100 N N 1.578 120.264 118.700 -0.022 0.000 2.726 100 N HA 0.355 5.095 4.740 -0.000 0.000 0.253 100 N C -1.597 173.879 175.510 -0.057 0.000 1.530 100 N CA -0.143 52.882 53.050 -0.040 0.000 0.772 100 N CB 0.703 39.171 38.487 -0.032 0.000 1.220 100 N HN 0.576 nan 8.380 nan 0.000 0.508 101 L N -0.425 120.757 121.223 -0.068 0.000 2.342 101 L HA 0.670 5.010 4.340 -0.000 0.000 0.271 101 L C 1.453 178.280 176.870 -0.071 0.000 1.008 101 L CA -0.510 54.299 54.840 -0.052 0.000 0.818 101 L CB 1.738 43.784 42.059 -0.022 0.000 1.296 101 L HN 0.430 nan 8.230 nan 0.000 0.427 102 G N 1.423 110.217 108.800 -0.010 0.000 2.651 102 G HA2 -0.456 3.504 3.960 -0.000 0.000 0.315 102 G HA3 -0.456 3.504 3.960 -0.000 0.000 0.315 102 G C 0.776 175.698 174.900 0.038 0.000 1.258 102 G CA 1.217 46.345 45.100 0.047 0.000 1.002 102 G HN 1.144 nan 8.290 nan 0.000 0.551 103 H N 0.272 119.408 119.070 0.110 0.000 2.489 103 H HA 0.145 4.700 4.556 -0.000 0.000 0.295 103 H C 2.131 177.495 175.328 0.060 0.000 1.082 103 H CA 1.950 58.048 56.048 0.084 0.000 1.295 103 H CB -0.342 29.412 29.762 -0.013 0.000 1.380 103 H HN 0.690 nan 8.280 nan 0.000 0.548 104 E N 0.608 120.448 120.200 -0.599 0.000 2.265 104 E HA -0.077 4.273 4.350 -0.000 0.000 0.196 104 E C 1.883 178.426 176.600 -0.094 0.000 0.996 104 E CA 1.021 57.218 56.400 -0.338 0.000 0.832 104 E CB -0.043 29.477 29.700 -0.300 0.000 0.756 104 E HN 0.626 nan 8.360 nan 0.000 0.491 105 I N -0.286 120.246 120.570 -0.063 0.000 2.264 105 I HA -0.269 3.901 4.170 -0.000 0.000 0.248 105 I C 1.821 177.908 176.117 -0.051 0.000 1.111 105 I CA 1.124 62.389 61.300 -0.059 0.000 1.382 105 I CB -0.328 37.619 38.000 -0.089 0.000 1.060 105 I HN 0.268 nan 8.210 nan 0.000 0.418 106 W N 0.798 121.966 121.300 -0.219 0.000 2.318 106 W HA -0.211 4.449 4.660 -0.000 0.000 0.313 106 W C 2.204 178.619 176.519 -0.172 0.000 1.221 106 W CA 1.331 58.512 57.345 -0.272 0.000 1.266 106 W CB -0.393 28.757 29.460 -0.516 0.000 1.150 106 W HN 0.217 nan 8.180 nan 0.000 0.496 107 H N -1.594 117.656 119.070 0.301 0.000 2.507 107 H HA 0.240 4.796 4.556 -0.000 0.000 0.294 107 H C 0.267 175.727 175.328 0.219 0.000 1.064 107 H CA 0.109 56.308 56.048 0.252 0.000 1.138 107 H CB -0.301 29.578 29.762 0.195 0.000 1.515 107 H HN -0.156 nan 8.280 nan 0.000 0.547 108 S N 0.491 116.291 115.700 0.167 0.000 2.489 108 S HA 0.308 4.778 4.470 -0.000 0.000 0.277 108 S C 1.574 176.055 174.600 -0.198 0.000 1.230 108 S CA -0.249 57.970 58.200 0.033 0.000 1.053 108 S CB 1.057 64.245 63.200 -0.020 0.000 0.955 108 S HN 0.484 nan 8.310 nan 0.000 0.488 109 G N 3.417 111.955 108.800 -0.436 0.000 2.421 109 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.217 109 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.217 109 G C 1.253 175.936 174.900 -0.362 0.000 1.143 109 G CA 1.068 45.601 45.100 -0.945 0.000 0.784 109 G HN 0.719 nan 8.290 nan 0.000 0.541 110 T N 1.040 115.485 114.554 -0.181 0.000 2.708 110 T HA -0.125 4.225 4.350 -0.000 0.000 0.266 110 T C 2.548 177.199 174.700 -0.083 0.000 1.037 110 T CA 1.348 63.394 62.100 -0.090 0.000 1.146 110 T CB -0.278 68.570 68.868 -0.035 0.000 0.865 110 T HN 0.066 nan 8.240 nan 0.000 0.435 111 V N 1.725 121.581 119.914 -0.096 0.000 2.427 111 V HA -0.126 3.994 4.120 -0.000 0.000 0.248 111 V C 2.903 178.939 176.094 -0.096 0.000 1.051 111 V CA 1.486 63.732 62.300 -0.090 0.000 1.048 111 V CB -1.256 30.508 31.823 -0.099 0.000 0.666 111 V HN 0.525 nan 8.190 nan 0.000 0.456 112 A N 0.223 122.969 122.820 -0.124 0.000 1.908 112 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 112 A C 2.440 179.982 177.584 -0.070 0.000 1.181 112 A CA 2.275 54.255 52.037 -0.095 0.000 0.627 112 A CB -0.776 18.163 19.000 -0.102 0.000 0.818 112 A HN 0.577 nan 8.150 nan 0.000 0.445 113 A N -0.189 122.590 122.820 -0.069 0.000 1.877 113 A HA 0.154 4.474 4.320 -0.000 0.000 0.216 113 A C 2.539 180.121 177.584 -0.003 0.000 1.186 113 A CA 2.188 54.210 52.037 -0.025 0.000 0.620 113 A CB -1.109 17.879 19.000 -0.020 0.000 0.822 113 A HN 1.121 nan 8.150 nan 0.000 0.443 114 A N -0.128 122.688 122.820 -0.006 0.000 1.908 114 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 114 A C 2.127 179.719 177.584 0.015 0.000 1.181 114 A CA 2.180 54.228 52.037 0.019 0.000 0.627 114 A CB -0.480 18.527 19.000 0.012 0.000 0.818 114 A HN 0.593 nan 8.150 nan 0.000 0.445 115 K N -0.844 119.539 120.400 -0.028 0.000 2.057 115 K HA -0.245 4.075 4.320 -0.000 0.000 0.207 115 K C 2.251 178.831 176.600 -0.033 0.000 1.049 115 K CA 1.756 58.023 56.287 -0.033 0.000 0.931 115 K CB -0.167 32.282 32.500 -0.085 0.000 0.714 115 K HN 0.395 nan 8.250 nan 0.000 0.440 116 Q N 0.267 120.019 119.800 -0.080 0.000 2.084 116 Q HA -0.085 4.255 4.340 -0.000 0.000 0.202 116 Q C 1.894 177.785 176.000 -0.182 0.000 0.978 116 Q CA 2.254 57.935 55.803 -0.203 0.000 0.844 116 Q CB -0.832 27.823 28.738 -0.138 0.000 0.898 116 Q HN 0.451 nan 8.270 nan 0.000 0.426 117 G N -0.883 107.932 108.800 0.025 0.000 2.440 117 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.218 117 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.218 117 G C 1.309 176.257 174.900 0.080 0.000 1.154 117 G CA 0.947 46.123 45.100 0.126 0.000 0.767 117 G HN 0.499 nan 8.290 nan 0.000 0.552 118 Y N 1.013 121.273 120.300 -0.067 0.000 2.181 118 Y HA 0.018 4.568 4.550 -0.000 0.000 0.288 118 Y C 2.619 178.466 175.900 -0.088 0.000 1.146 118 Y CA 1.201 59.253 58.100 -0.080 0.000 1.164 118 Y CB -0.163 38.244 38.460 -0.087 0.000 0.982 118 Y HN 0.102 nan 8.280 nan 0.000 0.515 119 L N -1.403 119.776 121.223 -0.074 0.000 2.191 119 L HA -0.220 4.120 4.340 -0.000 0.000 0.212 119 L C 1.366 178.115 176.870 -0.200 0.000 1.103 119 L CA 0.834 55.559 54.840 -0.192 0.000 0.769 119 L CB -0.506 41.375 42.059 -0.296 0.000 0.908 119 L HN 0.163 nan 8.230 nan 0.000 0.438 120 F N 0.003 119.900 119.950 -0.089 0.000 2.773 120 F HA 0.223 4.749 4.527 -0.000 0.000 0.304 120 F C 1.759 177.476 175.800 -0.139 0.000 1.129 120 F CA 0.312 58.257 58.000 -0.092 0.000 1.378 120 F CB -0.529 38.434 39.000 -0.062 0.000 1.095 120 F HN 0.149 nan 8.300 nan 0.000 0.565 121 G N 0.251 108.999 108.800 -0.085 0.000 2.141 121 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.242 121 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.242 121 G C 0.178 174.964 174.900 -0.190 0.000 0.982 121 G CA 0.073 45.060 45.100 -0.188 0.000 0.662 121 G HN 0.292 nan 8.290 nan 0.000 0.527 122 L N 0.263 121.398 121.223 -0.146 0.000 2.365 122 L HA 0.715 5.054 4.340 -0.000 0.000 0.267 122 L C 0.911 177.675 176.870 -0.176 0.000 1.033 122 L CA -0.995 53.771 54.840 -0.123 0.000 0.802 122 L CB 1.526 43.564 42.059 -0.035 0.000 1.267 122 L HN 0.093 nan 8.230 nan 0.000 0.457 123 S N -0.072 115.471 115.700 -0.262 0.000 2.601 123 S HA 0.736 5.206 4.470 -0.000 0.000 0.271 123 S C -0.229 174.152 174.600 -0.365 0.000 1.305 123 S CA -0.438 57.423 58.200 -0.565 0.000 1.022 123 S CB 1.490 63.994 63.200 -1.160 0.000 0.940 123 S HN 0.682 nan 8.310 nan 0.000 0.525 124 A N 0.727 123.371 122.820 -0.293 0.000 2.610 124 A HA 0.881 5.201 4.320 -0.000 0.000 0.291 124 A C -1.435 176.273 177.584 0.207 0.000 1.086 124 A CA -0.410 51.640 52.037 0.021 0.000 0.677 124 A CB 1.114 20.156 19.000 0.069 0.000 1.278 124 A HN 1.282 nan 8.150 nan 0.000 0.414 125 A N -0.416 122.534 122.820 0.218 0.000 2.589 125 A HA 0.941 5.261 4.320 -0.000 0.000 0.296 125 A C -0.478 177.142 177.584 0.060 0.000 1.062 125 A CA 0.128 52.239 52.037 0.124 0.000 0.686 125 A CB 1.033 20.121 19.000 0.146 0.000 1.282 125 A HN 2.575 nan 8.150 nan 0.000 0.404 126 A N 0.688 123.422 122.820 -0.143 0.000 2.340 126 A HA 0.930 5.250 4.320 -0.000 0.000 0.331 126 A C -1.177 176.242 177.584 -0.274 0.000 1.140 126 A CA -0.409 51.599 52.037 -0.049 0.000 0.801 126 A CB 0.574 19.539 19.000 -0.058 0.000 1.234 126 A HN 0.934 nan 8.150 nan 0.000 0.469 127 F N 0.670 120.622 119.950 0.004 0.000 2.547 127 F HA 0.619 5.146 4.527 -0.000 0.000 0.316 127 F C 0.389 176.199 175.800 0.018 0.000 1.121 127 F CA -0.172 57.839 58.000 0.017 0.000 0.911 127 F CB 2.870 41.887 39.000 0.028 0.000 1.179 127 F HN 0.489 nan 8.300 nan 0.000 0.443 128 S N 1.405 117.207 115.700 0.169 0.000 2.546 128 S HA 0.714 5.184 4.470 -0.000 0.000 0.274 128 S C -1.395 173.272 174.600 0.112 0.000 1.121 128 S CA -0.801 57.470 58.200 0.118 0.000 0.887 128 S CB 2.409 65.637 63.200 0.048 0.000 1.094 128 S HN 0.289 nan 8.310 nan 0.000 0.474 129 V N 3.451 123.430 119.914 0.109 0.000 2.407 129 V HA 0.408 4.528 4.120 -0.000 0.000 0.291 129 V C -2.568 173.543 176.094 0.028 0.000 1.018 129 V CA -2.085 60.255 62.300 0.066 0.000 0.842 129 V CB 1.578 33.445 31.823 0.074 0.000 0.996 129 V HN 0.599 nan 8.190 nan 0.000 0.426 130 P HA 0.371 nan 4.420 nan 0.000 0.271 130 P C -0.992 176.298 177.300 -0.016 0.000 1.216 130 P CA 0.017 63.111 63.100 -0.010 0.000 0.771 130 P CB 0.762 32.444 31.700 -0.031 0.000 0.864 131 L N 1.034 122.255 121.223 -0.003 0.000 2.510 131 L HA 0.654 4.994 4.340 -0.000 0.000 0.252 131 L C 0.031 176.901 176.870 -0.000 0.000 1.091 131 L CA -0.241 54.594 54.840 -0.009 0.000 0.888 131 L CB 1.228 43.287 42.059 -0.000 0.000 1.507 131 L HN 0.337 nan 8.230 nan 0.000 0.407 132 N N -2.347 116.352 118.700 -0.003 0.000 2.532 132 N HA 0.108 4.848 4.740 -0.000 0.000 0.324 132 N C 0.846 176.357 175.510 0.002 0.000 0.609 132 N CA 0.550 53.602 53.050 0.003 0.000 1.102 132 N CB 0.019 38.505 38.487 -0.002 0.000 2.059 132 N HN 0.952 nan 8.380 nan 0.000 1.570 133 G N 0.497 109.293 108.800 -0.007 0.000 3.528 133 G HA2 0.250 4.210 3.960 -0.000 0.000 0.266 133 G HA3 0.250 4.210 3.960 -0.000 0.000 0.266 133 G C -0.381 174.513 174.900 -0.011 0.000 1.004 133 G CA 0.034 45.130 45.100 -0.007 0.000 0.853 133 G HN 0.286 nan 8.290 nan 0.000 0.501 134 E N 0.338 120.528 120.200 -0.017 0.000 2.317 134 E HA 0.538 4.888 4.350 -0.000 0.000 0.270 134 E C -1.124 175.458 176.600 -0.030 0.000 0.885 134 E CA -0.580 55.805 56.400 -0.025 0.000 0.760 134 E CB 2.752 32.430 29.700 -0.037 0.000 1.227 134 E HN -0.114 nan 8.360 nan 0.000 0.434 135 V N 4.157 124.052 119.914 -0.032 0.000 2.509 135 V HA 0.301 4.420 4.120 -0.000 0.000 0.284 135 V C -2.109 173.922 176.094 -0.105 0.000 1.047 135 V CA -1.615 60.662 62.300 -0.038 0.000 0.952 135 V CB 1.006 32.825 31.823 -0.007 0.000 0.988 135 V HN 0.726 nan 8.190 nan 0.000 0.469 136 P HA 0.095 nan 4.420 nan 0.000 0.263 136 P C -0.761 176.246 177.300 -0.488 0.000 1.195 136 P CA 0.061 62.891 63.100 -0.450 0.000 0.762 136 P CB 0.238 31.486 31.700 -0.754 0.000 0.799 137 D N 2.733 122.904 120.400 -0.383 0.000 2.485 137 D HA 0.145 4.785 4.640 -0.000 0.000 0.221 137 D C 0.296 176.467 176.300 -0.215 0.000 1.112 137 D CA -0.373 53.504 54.000 -0.205 0.000 0.911 137 D CB -0.262 40.488 40.800 -0.084 0.000 1.019 137 D HN 0.094 nan 8.370 nan 0.000 0.516 138 F N 2.126 122.115 119.950 0.066 0.000 2.333 138 F HA -0.012 4.515 4.527 -0.000 0.000 0.300 138 F C 2.409 178.252 175.800 0.072 0.000 1.083 138 F CA 0.840 58.883 58.000 0.072 0.000 1.395 138 F CB -0.440 38.604 39.000 0.074 0.000 1.056 138 F HN 0.497 nan 8.300 nan 0.000 0.529 139 A N 0.144 123.076 122.820 0.187 0.000 1.898 139 A HA -0.004 4.316 4.320 -0.000 0.000 0.216 139 A C 2.610 180.256 177.584 0.104 0.000 1.181 139 A CA 1.623 53.739 52.037 0.133 0.000 0.620 139 A CB -1.474 17.582 19.000 0.094 0.000 0.819 139 A HN 0.373 nan 8.150 nan 0.000 0.442 140 G N -0.488 108.359 108.800 0.079 0.000 2.422 140 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.218 140 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.218 140 G C 1.480 176.459 174.900 0.130 0.000 1.140 140 G CA 0.909 46.056 45.100 0.078 0.000 0.775 140 G HN 0.419 nan 8.290 nan 0.000 0.545 141 L N -0.389 120.919 121.223 0.141 0.000 2.313 141 L HA 0.146 4.486 4.340 -0.000 0.000 0.214 141 L C 2.781 179.803 176.870 0.253 0.000 1.119 141 L CA 0.216 55.190 54.840 0.222 0.000 0.809 141 L CB -0.225 41.945 42.059 0.185 0.000 0.933 141 L HN 0.178 nan 8.230 nan 0.000 0.449 142 R N 0.939 121.558 120.500 0.198 0.000 2.133 142 R HA -0.208 4.132 4.340 -0.000 0.000 0.245 142 R C -0.506 175.864 176.300 0.116 0.000 1.137 142 R CA 2.348 58.542 56.100 0.156 0.000 0.947 142 R CB -1.224 29.146 30.300 0.116 0.000 0.865 142 R HN 0.243 nan 8.270 nan 0.000 0.437 143 P HA -0.174 nan 4.420 nan 0.000 0.220 143 P C 0.638 177.885 177.300 -0.088 0.000 1.148 143 P CA 1.354 64.413 63.100 -0.068 0.000 0.803 143 P CB -0.302 31.289 31.700 -0.180 0.000 0.782 144 W N -0.306 121.042 121.300 0.082 0.000 2.476 144 W HA 0.083 4.743 4.660 -0.000 0.000 0.281 144 W C 2.558 179.146 176.519 0.116 0.000 1.230 144 W CA -0.036 57.365 57.345 0.093 0.000 1.287 144 W CB -0.553 28.965 29.460 0.096 0.000 1.108 144 W HN -0.173 nan 8.180 nan 0.000 0.567 145 L N -0.198 121.227 121.223 0.337 0.000 2.056 145 L HA -0.233 4.107 4.340 -0.000 0.000 0.207 145 L C 2.191 179.183 176.870 0.203 0.000 1.078 145 L CA 1.239 56.226 54.840 0.245 0.000 0.749 145 L CB -0.729 41.422 42.059 0.153 0.000 0.901 145 L HN 0.056 nan 8.230 nan 0.000 0.433 146 L N -0.934 120.406 121.223 0.195 0.000 2.046 146 L HA -0.236 4.103 4.340 -0.000 0.000 0.208 146 L C 2.748 179.744 176.870 0.210 0.000 1.077 146 L CA 1.159 56.159 54.840 0.265 0.000 0.747 146 L CB -0.502 41.669 42.059 0.187 0.000 0.896 146 L HN 0.212 nan 8.230 nan 0.000 0.432 147 R N -0.409 120.158 120.500 0.110 0.000 2.083 147 R HA -0.159 4.181 4.340 -0.000 0.000 0.237 147 R C 2.339 178.641 176.300 0.003 0.000 1.137 147 R CA 2.132 58.251 56.100 0.032 0.000 0.951 147 R CB -0.315 29.968 30.300 -0.030 0.000 0.851 147 R HN 0.289 nan 8.270 nan 0.000 0.434 148 T N 1.410 116.034 114.554 0.116 0.000 2.652 148 T HA -0.166 4.184 4.350 -0.000 0.000 0.267 148 T C 1.800 176.507 174.700 0.012 0.000 1.039 148 T CA 1.470 63.625 62.100 0.091 0.000 1.153 148 T CB -0.231 68.843 68.868 0.343 0.000 0.863 148 T HN 0.160 nan 8.240 nan 0.000 0.428 149 L N 0.489 121.719 121.223 0.012 0.000 2.042 149 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 149 L C 2.798 179.408 176.870 -0.434 0.000 1.076 149 L CA 1.565 56.271 54.840 -0.222 0.000 0.749 149 L CB -0.514 41.270 42.059 -0.459 0.000 0.893 149 L HN 0.347 nan 8.230 nan 0.000 0.432 150 E N -0.411 119.594 120.200 -0.326 0.000 2.058 150 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 150 E C 1.995 178.519 176.600 -0.125 0.000 0.997 150 E CA 1.993 58.301 56.400 -0.154 0.000 0.801 150 E CB 0.095 29.844 29.700 0.082 0.000 0.746 150 E HN 0.384 nan 8.360 nan 0.000 0.450 151 T N 0.966 115.424 114.554 -0.160 0.000 2.777 151 T HA -0.108 4.242 4.350 -0.000 0.000 0.266 151 T C 1.835 176.485 174.700 -0.084 0.000 1.040 151 T CA 1.049 63.054 62.100 -0.158 0.000 1.141 151 T CB -0.176 68.445 68.868 -0.412 0.000 0.868 151 T HN 0.144 nan 8.240 nan 0.000 0.444 152 L N 0.515 121.655 121.223 -0.137 0.000 2.131 152 L HA -0.000 4.340 4.340 -0.000 0.000 0.210 152 L C 2.166 178.849 176.870 -0.312 0.000 1.092 152 L CA 1.017 55.681 54.840 -0.293 0.000 0.759 152 L CB -0.575 41.289 42.059 -0.325 0.000 0.903 152 L HN 0.261 nan 8.230 nan 0.000 0.435 153 L N -0.595 120.552 121.223 -0.126 0.000 2.622 153 L HA -0.070 4.270 4.340 -0.000 0.000 0.233 153 L C 2.120 179.014 176.870 0.039 0.000 1.156 153 L CA 0.477 55.327 54.840 0.017 0.000 0.866 153 L CB -0.300 41.745 42.059 -0.024 0.000 0.980 153 L HN 0.202 nan 8.230 nan 0.000 0.448 154 R N -0.773 119.725 120.500 -0.005 0.000 2.312 154 R HA 0.225 4.565 4.340 -0.000 0.000 0.205 154 R C 0.357 176.666 176.300 0.015 0.000 0.904 154 R CA -0.174 55.938 56.100 0.020 0.000 1.052 154 R CB 0.296 30.606 30.300 0.017 0.000 1.014 154 R HN 0.225 nan 8.270 nan 0.000 0.503 155 L N 1.571 122.783 121.223 -0.018 0.000 2.453 155 L HA 0.084 4.424 4.340 -0.000 0.000 0.261 155 L C 0.556 177.483 176.870 0.094 0.000 1.179 155 L CA -0.086 54.738 54.840 -0.028 0.000 0.813 155 L CB 0.526 42.485 42.059 -0.167 0.000 1.110 155 L HN 0.059 nan 8.230 nan 0.000 0.466 156 E N 1.890 122.132 120.200 0.070 0.000 2.360 156 E HA 0.172 4.522 4.350 -0.000 0.000 0.269 156 E C -0.672 176.038 176.600 0.183 0.000 1.022 156 E CA -0.176 56.281 56.400 0.094 0.000 0.887 156 E CB 0.797 30.524 29.700 0.044 0.000 0.990 156 E HN 0.394 nan 8.360 nan 0.000 0.426 157 R N 2.556 123.150 120.500 0.156 0.000 2.598 157 R HA 0.380 4.720 4.340 -0.000 0.000 0.279 157 R C -1.881 174.459 176.300 0.067 0.000 0.984 157 R CA -1.560 54.623 56.100 0.139 0.000 0.999 157 R CB 0.550 30.901 30.300 0.085 0.000 1.114 157 R HN 0.462 nan 8.270 nan 0.000 0.493 158 P HA 0.261 nan 4.420 nan 0.000 0.279 158 P C -1.245 176.186 177.300 0.218 0.000 1.252 158 P CA -0.351 62.754 63.100 0.007 0.000 0.811 158 P CB 0.678 32.307 31.700 -0.118 0.000 1.035 159 F N 0.107 120.195 119.950 0.230 0.000 2.611 159 F HA 0.736 5.263 4.527 -0.000 0.000 0.324 159 F C -1.466 174.398 175.800 0.107 0.000 1.061 159 F CA -1.752 56.336 58.000 0.147 0.000 0.954 159 F CB 1.108 40.147 39.000 0.066 0.000 1.301 159 F HN 0.153 nan 8.300 nan 0.000 0.482 160 L N 2.758 124.097 121.223 0.194 0.000 2.491 160 L HA 0.768 5.108 4.340 -0.000 0.000 0.267 160 L C -1.867 175.027 176.870 0.041 0.000 0.971 160 L CA -0.557 54.271 54.840 -0.021 0.000 0.857 160 L CB 1.574 43.302 42.059 -0.553 0.000 1.226 160 L HN 0.633 nan 8.230 nan 0.000 0.408 161 V N 3.867 123.852 119.914 0.118 0.000 2.709 161 V HA 0.561 4.681 4.120 -0.000 0.000 0.308 161 V C -0.656 175.390 176.094 -0.080 0.000 1.062 161 V CA -0.739 61.582 62.300 0.035 0.000 0.901 161 V CB 2.189 34.060 31.823 0.080 0.000 1.003 161 V HN 0.776 nan 8.190 nan 0.000 0.425 162 N N 2.804 121.441 118.700 -0.104 0.000 2.444 162 N HA 0.569 5.309 4.740 -0.000 0.000 0.262 162 N C -1.152 174.239 175.510 -0.199 0.000 0.974 162 N CA -0.190 52.766 53.050 -0.156 0.000 0.933 162 N CB 1.624 40.042 38.487 -0.116 0.000 1.137 162 N HN 0.429 nan 8.380 nan 0.000 0.498 163 V N 3.797 123.523 119.914 -0.312 0.000 2.459 163 V HA 0.484 4.604 4.120 -0.000 0.000 0.295 163 V C -0.271 175.726 176.094 -0.162 0.000 1.029 163 V CA -0.896 61.223 62.300 -0.302 0.000 0.874 163 V CB 1.472 32.979 31.823 -0.526 0.000 0.985 163 V HN 0.682 nan 8.190 nan 0.000 0.438 164 N N 4.182 122.810 118.700 -0.120 0.000 2.346 164 N HA 0.618 5.358 4.740 -0.000 0.000 0.289 164 N C -1.510 173.961 175.510 -0.065 0.000 1.027 164 N CA -0.480 52.533 53.050 -0.062 0.000 0.864 164 N CB 2.625 41.070 38.487 -0.070 0.000 1.370 164 N HN 0.395 nan 8.380 nan 0.000 0.481 165 L N 3.280 124.495 121.223 -0.014 0.000 2.322 165 L HA 0.542 4.882 4.340 -0.000 0.000 0.281 165 L C -2.295 174.526 176.870 -0.083 0.000 1.014 165 L CA -1.649 53.162 54.840 -0.048 0.000 0.815 165 L CB 1.537 43.623 42.059 0.044 0.000 1.247 165 L HN 0.287 nan 8.230 nan 0.000 0.421 166 P HA 0.194 nan 4.420 nan 0.000 0.272 166 P C 0.865 178.087 177.300 -0.130 0.000 1.230 166 P CA -0.425 62.582 63.100 -0.155 0.000 0.788 166 P CB 0.711 32.279 31.700 -0.220 0.000 0.949 167 L N 0.535 121.690 121.223 -0.112 0.000 2.081 167 L HA -0.149 4.191 4.340 -0.000 0.000 0.212 167 L C 1.109 177.932 176.870 -0.079 0.000 1.080 167 L CA 1.769 56.548 54.840 -0.101 0.000 0.754 167 L CB -0.388 41.614 42.059 -0.096 0.000 0.893 167 L HN 0.356 nan 8.230 nan 0.000 0.433 168 R N -0.604 119.842 120.500 -0.090 0.000 2.547 168 R HA 0.294 4.633 4.340 -0.000 0.000 0.280 168 R C -2.389 173.839 176.300 -0.120 0.000 1.630 168 R CA -1.684 54.386 56.100 -0.048 0.000 1.470 168 R CB 0.928 31.213 30.300 -0.025 0.000 1.178 168 R HN -0.050 nan 8.270 nan 0.000 0.591 169 P HA -0.022 nan 4.420 nan 0.000 0.267 169 P C -0.082 177.048 177.300 -0.284 0.000 1.201 169 P CA 0.115 62.862 63.100 -0.589 0.000 0.775 169 P CB 0.823 31.586 31.700 -1.561 0.000 0.854 170 K N 0.583 120.842 120.400 -0.234 0.000 2.440 170 K HA 0.418 4.738 4.320 -0.000 0.000 0.207 170 K C 0.713 177.492 176.600 0.298 0.000 1.112 170 K CA -0.108 56.236 56.287 0.094 0.000 1.036 170 K CB 0.989 33.474 32.500 -0.025 0.000 0.935 170 K HN 0.662 nan 8.250 nan 0.000 0.564 171 G N 0.863 109.702 108.800 0.066 0.000 2.340 171 G HA2 0.363 4.323 3.960 -0.000 0.000 0.299 171 G HA3 0.363 4.323 3.960 -0.000 0.000 0.299 171 G C -2.272 172.569 174.900 -0.099 0.000 1.291 171 G CA -0.808 44.394 45.100 0.168 0.000 0.841 171 G HN 0.026 nan 8.290 nan 0.000 0.500 172 F N -0.101 119.721 119.950 -0.212 0.000 2.578 172 F HA 0.862 5.389 4.527 -0.000 0.000 0.311 172 F C -1.390 174.198 175.800 -0.353 0.000 1.094 172 F CA -0.907 56.936 58.000 -0.261 0.000 0.923 172 F CB 1.821 40.735 39.000 -0.143 0.000 1.230 172 F HN 0.458 nan 8.300 nan 0.000 0.450 173 L N 4.662 125.309 121.223 -0.960 0.000 2.482 173 L HA 0.346 4.686 4.340 -0.000 0.000 0.263 173 L C -1.456 174.904 176.870 -0.850 0.000 0.957 173 L CA -0.629 53.819 54.840 -0.652 0.000 0.836 173 L CB 2.162 44.042 42.059 -0.298 0.000 1.324 173 L HN 0.683 nan 8.230 nan 0.000 0.406 174 W N 1.616 122.754 121.300 -0.269 0.000 2.218 174 W HA 0.496 5.156 4.660 0.000 0.000 0.326 174 W C 0.554 176.987 176.519 -0.143 0.000 1.276 174 W CA 0.091 57.323 57.345 -0.187 0.000 1.210 174 W CB 1.459 30.892 29.460 -0.046 0.000 1.143 174 W HN 0.442 nan 8.180 nan 0.000 0.563 175 T N -0.182 114.433 114.554 0.102 0.000 2.865 175 T HA 0.629 4.979 4.350 -0.000 0.000 0.294 175 T C -0.525 174.202 174.700 0.046 0.000 1.119 175 T CA -1.378 60.752 62.100 0.050 0.000 1.007 175 T CB 1.767 70.641 68.868 0.009 0.000 1.225 175 T HN 0.407 nan 8.240 nan 0.000 0.515 176 R N 0.469 120.984 120.500 0.025 0.000 2.573 176 R HA 0.419 4.759 4.340 -0.000 0.000 0.272 176 R C 0.033 176.342 176.300 0.016 0.000 1.009 176 R CA -0.872 55.235 56.100 0.011 0.000 1.059 176 R CB 1.239 31.538 30.300 -0.001 0.000 1.112 176 R HN 0.754 nan 8.270 nan 0.000 0.517 177 Q N 1.218 121.025 119.800 0.012 0.000 2.332 177 Q HA 0.047 4.387 4.340 -0.000 0.000 0.263 177 Q C -0.588 175.440 176.000 0.047 0.000 0.979 177 Q CA 0.079 55.897 55.803 0.024 0.000 0.885 177 Q CB 1.146 29.896 28.738 0.021 0.000 1.218 177 Q HN 0.478 nan 8.270 nan 0.000 0.405 178 S N 2.885 118.624 115.700 0.065 0.000 2.531 178 S HA 0.257 4.727 4.470 -0.000 0.000 0.279 178 S C -0.723 173.943 174.600 0.110 0.000 1.305 178 S CA -0.587 57.663 58.200 0.084 0.000 1.058 178 S CB 0.381 63.643 63.200 0.103 0.000 0.899 178 S HN 0.474 nan 8.310 nan 0.000 0.493 179 V N 7.493 127.465 119.914 0.097 0.000 2.340 179 V HA 0.476 4.596 4.120 -0.000 0.000 0.277 179 V C 0.038 176.191 176.094 0.098 0.000 1.017 179 V CA -0.602 61.767 62.300 0.115 0.000 0.820 179 V CB 0.876 32.752 31.823 0.089 0.000 1.028 179 V HN 0.838 nan 8.190 nan 0.000 0.436 180 R N 2.343 122.925 120.500 0.136 0.000 2.740 180 R HA 0.852 5.192 4.340 -0.000 0.000 0.282 180 R C -0.114 176.248 176.300 0.104 0.000 0.969 180 R CA -0.570 55.570 56.100 0.067 0.000 0.918 180 R CB 2.437 32.725 30.300 -0.020 0.000 1.175 180 R HN 0.718 nan 8.270 nan 0.000 0.464 181 A N 1.889 124.722 122.820 0.022 0.000 2.322 181 A HA 0.454 4.774 4.320 -0.000 0.000 0.269 181 A C -1.189 176.387 177.584 -0.014 0.000 1.094 181 A CA 0.019 52.091 52.037 0.059 0.000 0.807 181 A CB 0.336 19.345 19.000 0.014 0.000 1.047 181 A HN 0.591 nan 8.150 nan 0.000 0.487 182 Y N -0.583 119.688 120.300 -0.048 0.000 2.524 182 Y HA 0.498 5.048 4.550 -0.000 0.000 0.344 182 Y C 0.299 176.175 175.900 -0.040 0.000 1.012 182 Y CA -0.544 57.526 58.100 -0.051 0.000 1.068 182 Y CB 1.883 40.289 38.460 -0.090 0.000 1.249 182 Y HN 0.774 nan 8.280 nan 0.000 0.468 183 E N 0.915 121.168 120.200 0.089 0.000 2.151 183 E HA 0.529 4.879 4.350 -0.000 0.000 0.275 183 E C -0.393 176.260 176.600 0.088 0.000 0.936 183 E CA -0.786 55.648 56.400 0.056 0.000 0.777 183 E CB 1.070 30.779 29.700 0.016 0.000 1.108 183 E HN 0.875 nan 8.360 nan 0.000 0.401 184 G N 2.185 111.021 108.800 0.061 0.000 2.403 184 G HA2 0.425 4.385 3.960 -0.000 0.000 0.259 184 G HA3 0.425 4.385 3.960 -0.000 0.000 0.259 184 G C -0.790 174.159 174.900 0.082 0.000 1.244 184 G CA -0.338 44.796 45.100 0.057 0.000 0.849 184 G HN 0.363 nan 8.290 nan 0.000 0.532 185 V N 2.612 122.598 119.914 0.120 0.000 2.569 185 V HA 0.419 4.539 4.120 -0.000 0.000 0.301 185 V C -0.482 175.752 176.094 0.234 0.000 1.044 185 V CA -0.617 61.770 62.300 0.147 0.000 0.874 185 V CB 1.800 33.701 31.823 0.130 0.000 1.002 185 V HN 0.581 nan 8.190 nan 0.000 0.424 186 V N 6.222 126.282 119.914 0.244 0.000 2.588 186 V HA 0.566 4.686 4.120 -0.000 0.000 0.304 186 V C -0.470 175.796 176.094 0.286 0.000 1.042 186 V CA -0.424 62.084 62.300 0.347 0.000 0.877 186 V CB 2.227 34.262 31.823 0.354 0.000 0.996 186 V HN 0.734 nan 8.190 nan 0.000 0.425 187 I N 6.212 126.975 120.570 0.322 0.000 2.464 187 I HA 0.354 4.524 4.170 -0.000 0.000 0.277 187 I C -2.516 173.798 176.117 0.328 0.000 1.040 187 I CA -1.792 59.684 61.300 0.293 0.000 1.153 187 I CB 1.949 40.112 38.000 0.271 0.000 1.274 187 I HN 0.406 nan 8.210 nan 0.000 0.469 188 P HA 0.240 nan 4.420 nan 0.000 0.268 188 P C 0.156 177.465 177.300 0.015 0.000 1.208 188 P CA 0.033 63.171 63.100 0.063 0.000 0.777 188 P CB 0.876 32.614 31.700 0.063 0.000 0.875 189 G N 0.643 109.297 108.800 -0.244 0.000 2.548 189 G HA2 0.597 4.557 3.960 -0.000 0.000 0.301 189 G HA3 0.597 4.557 3.960 -0.000 0.000 0.301 189 G C -1.984 172.209 174.900 -1.178 0.000 1.349 189 G CA -0.769 44.085 45.100 -0.409 0.000 0.792 189 G HN 0.531 nan 8.290 nan 0.000 0.481 190 E N -0.187 119.282 120.200 -1.218 0.000 2.343 190 E HA 0.491 4.841 4.350 -0.000 0.000 0.278 190 E C -1.436 174.747 176.600 -0.694 0.000 0.910 190 E CA -1.030 54.725 56.400 -1.074 0.000 0.757 190 E CB 2.099 31.508 29.700 -0.485 0.000 1.218 190 E HN 0.554 nan 8.360 nan 0.000 0.435 191 D N 1.506 121.684 120.400 -0.371 0.000 2.361 191 D HA 0.052 4.692 4.640 -0.000 0.000 0.239 191 D C -1.664 174.638 176.300 0.002 0.000 1.200 191 D CA -1.819 52.226 54.000 0.075 0.000 0.915 191 D CB 0.121 40.992 40.800 0.118 0.000 1.170 191 D HN 0.170 nan 8.370 nan 0.000 0.444 192 P HA -0.077 nan 4.420 nan 0.000 0.226 192 P C 0.711 178.010 177.300 -0.002 0.000 1.146 192 P CA 0.990 64.104 63.100 0.024 0.000 0.773 192 P CB 0.076 31.800 31.700 0.040 0.000 0.772 193 M N -2.397 117.197 119.600 -0.010 0.000 2.475 193 M HA 0.302 4.782 4.480 -0.000 0.000 0.261 193 M C 1.341 177.615 176.300 -0.044 0.000 1.177 193 M CA 0.401 55.689 55.300 -0.020 0.000 0.979 193 M CB -0.735 31.858 32.600 -0.010 0.000 1.482 193 M HN 0.111 nan 8.290 nan 0.000 0.484 194 G N 1.384 110.141 108.800 -0.071 0.000 2.267 194 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.257 194 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.257 194 G C 0.465 175.282 174.900 -0.139 0.000 0.998 194 G CA 0.020 45.059 45.100 -0.101 0.000 0.620 194 G HN 0.450 nan 8.290 nan 0.000 0.529 195 R N 1.969 122.396 120.500 -0.123 0.000 2.537 195 R HA 0.349 4.689 4.340 -0.000 0.000 0.280 195 R C -2.071 174.076 176.300 -0.255 0.000 1.058 195 R CA -0.841 55.179 56.100 -0.134 0.000 1.057 195 R CB 0.562 30.820 30.300 -0.070 0.000 0.973 195 R HN 0.271 nan 8.270 nan 0.000 0.438 196 P HA 0.094 nan 4.420 nan 0.000 0.275 196 P C -1.110 175.955 177.300 -0.392 0.000 1.228 196 P CA 0.060 62.896 63.100 -0.440 0.000 0.786 196 P CB 0.679 32.185 31.700 -0.324 0.000 0.927 197 F N 0.337 119.991 119.950 -0.493 0.000 2.754 197 F HA 0.688 5.215 4.527 -0.000 0.000 0.320 197 F C -1.882 173.429 175.800 -0.815 0.000 1.156 197 F CA -2.158 55.528 58.000 -0.522 0.000 0.950 197 F CB 0.504 39.254 39.000 -0.416 0.000 1.388 197 F HN 0.155 nan 8.300 nan 0.000 0.485 198 Y N -0.315 119.988 120.300 0.005 0.000 2.421 198 Y HA 0.481 5.031 4.550 -0.000 0.000 0.339 198 Y C -1.409 174.127 175.900 -0.606 0.000 0.996 198 Y CA -1.097 56.885 58.100 -0.198 0.000 1.046 198 Y CB 1.843 40.139 38.460 -0.273 0.000 1.226 198 Y HN 0.672 nan 8.280 nan 0.000 0.445 199 W N 3.341 124.549 121.300 -0.153 0.000 2.417 199 W HA 0.605 5.265 4.660 -0.000 0.000 0.317 199 W C -1.262 175.140 176.519 -0.196 0.000 1.121 199 W CA -0.459 56.742 57.345 -0.240 0.000 1.208 199 W CB 0.915 30.336 29.460 -0.065 0.000 1.253 199 W HN 0.242 nan 8.180 nan 0.000 0.533 200 F N 2.347 122.509 119.950 0.353 0.000 2.467 200 F HA 0.578 5.105 4.527 -0.000 0.000 0.336 200 F C 0.398 176.311 175.800 0.188 0.000 1.123 200 F CA -1.913 56.213 58.000 0.210 0.000 0.964 200 F CB 1.603 40.676 39.000 0.122 0.000 1.136 200 F HN 0.388 nan 8.300 nan 0.000 0.447 201 A N 4.270 127.287 122.820 0.328 0.000 3.410 201 A HA 0.456 4.776 4.320 -0.000 0.000 0.276 201 A C -2.771 174.917 177.584 0.172 0.000 0.995 201 A CA -1.172 50.989 52.037 0.206 0.000 0.934 201 A CB -0.321 18.757 19.000 0.131 0.000 1.191 201 A HN 0.365 nan 8.150 nan 0.000 0.511 202 P HA 0.237 nan 4.420 nan 0.000 0.268 202 P C -0.528 176.933 177.300 0.269 0.000 1.204 202 P CA 0.318 63.529 63.100 0.185 0.000 0.768 202 P CB 0.624 32.391 31.700 0.111 0.000 0.842 203 R N 3.352 123.976 120.500 0.206 0.000 2.740 203 R HA 0.669 5.009 4.340 -0.000 0.000 0.282 203 R C -2.723 173.423 176.300 -0.256 0.000 0.969 203 R CA -2.631 53.508 56.100 0.066 0.000 0.918 203 R CB 1.246 31.556 30.300 0.015 0.000 1.175 203 R HN 0.235 nan 8.270 nan 0.000 0.464 204 P HA 0.046 nan 4.420 nan 0.000 0.271 204 P C 0.376 177.449 177.300 -0.378 0.000 1.218 204 P CA -0.327 62.235 63.100 -0.897 0.000 0.780 204 P CB 1.012 32.315 31.700 -0.663 0.000 0.901 205 L N 1.082 122.126 121.223 -0.299 0.000 2.313 205 L HA -0.002 4.338 4.340 -0.000 0.000 0.214 205 L C 1.343 178.152 176.870 -0.102 0.000 1.119 205 L CA 1.253 56.005 54.840 -0.147 0.000 0.809 205 L CB -0.564 41.435 42.059 -0.100 0.000 0.933 205 L HN 0.534 nan 8.230 nan 0.000 0.449 206 K N -1.944 118.391 120.400 -0.107 0.000 2.430 206 K HA 0.424 4.744 4.320 -0.000 0.000 0.268 206 K C -0.880 175.692 176.600 -0.046 0.000 1.043 206 K CA -1.031 55.220 56.287 -0.060 0.000 0.899 206 K CB 1.211 33.687 32.500 -0.041 0.000 1.472 206 K HN -0.349 nan 8.250 nan 0.000 0.451 207 E N 0.602 120.794 120.200 -0.012 0.000 2.383 207 E HA 0.200 4.549 4.350 -0.000 0.000 0.264 207 E C -0.193 176.430 176.600 0.039 0.000 1.050 207 E CA -0.148 56.263 56.400 0.019 0.000 0.896 207 E CB 1.070 30.795 29.700 0.042 0.000 0.982 207 E HN 0.669 nan 8.360 nan 0.000 0.424 208 A N 3.131 125.998 122.820 0.077 0.000 2.511 208 A HA 0.011 4.331 4.320 -0.000 0.000 0.242 208 A C 0.311 177.966 177.584 0.118 0.000 1.069 208 A CA 0.101 52.203 52.037 0.108 0.000 0.763 208 A CB -0.028 19.067 19.000 0.158 0.000 1.001 208 A HN 0.527 nan 8.150 nan 0.000 0.498 209 E N 1.345 121.569 120.200 0.039 0.000 2.349 209 E HA 0.179 4.529 4.350 -0.000 0.000 0.265 209 E C -0.313 176.128 176.600 -0.265 0.000 1.064 209 E CA -0.390 55.965 56.400 -0.075 0.000 0.886 209 E CB 0.681 30.332 29.700 -0.081 0.000 1.036 209 E HN 0.721 nan 8.360 nan 0.000 0.413 210 E N 0.212 120.052 120.200 -0.601 0.000 2.452 210 E HA 0.047 4.397 4.350 -0.000 0.000 0.261 210 E C 0.710 176.844 176.600 -0.776 0.000 0.987 210 E CA 0.769 56.381 56.400 -1.314 0.000 0.926 210 E CB 0.404 29.496 29.700 -1.014 0.000 0.934 210 E HN 0.834 nan 8.360 nan 0.000 0.452 211 G N 2.599 110.916 108.800 -0.804 0.000 2.176 211 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.253 211 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.253 211 G C 0.452 175.327 174.900 -0.042 0.000 0.979 211 G CA 0.471 45.411 45.100 -0.267 0.000 0.641 211 G HN 0.675 nan 8.290 nan 0.000 0.530 212 T N -1.206 113.365 114.554 0.029 0.000 2.927 212 T HA 0.532 4.882 4.350 -0.000 0.000 0.281 212 T C 1.416 176.217 174.700 0.168 0.000 0.998 212 T CA 0.563 62.718 62.100 0.093 0.000 1.019 212 T CB 1.662 70.581 68.868 0.085 0.000 1.061 212 T HN 0.222 nan 8.240 nan 0.000 0.518 213 D N 1.192 121.646 120.400 0.090 0.000 2.104 213 D HA -0.212 4.428 4.640 -0.000 0.000 0.194 213 D C 1.951 178.293 176.300 0.069 0.000 0.994 213 D CA 1.163 55.194 54.000 0.052 0.000 0.830 213 D CB -0.420 40.381 40.800 0.002 0.000 0.959 213 D HN 0.645 nan 8.370 nan 0.000 0.452 214 R N -0.842 119.711 120.500 0.088 0.000 2.091 214 R HA -0.135 4.205 4.340 -0.000 0.000 0.238 214 R C 2.273 178.635 176.300 0.102 0.000 1.136 214 R CA 1.597 57.743 56.100 0.077 0.000 0.959 214 R CB -0.568 29.788 30.300 0.093 0.000 0.856 214 R HN 0.391 nan 8.270 nan 0.000 0.437 215 W N 0.654 121.944 121.300 -0.016 0.000 2.355 215 W HA -0.163 4.497 4.660 0.000 0.000 0.309 215 W C 2.041 178.553 176.519 -0.012 0.000 1.206 215 W CA 1.983 59.321 57.345 -0.013 0.000 1.284 215 W CB -0.453 29.008 29.460 0.001 0.000 1.145 215 W HN 0.167 nan 8.180 nan 0.000 0.502 216 A N 0.051 123.005 122.820 0.224 0.000 1.883 216 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 216 A C 2.029 179.492 177.584 -0.202 0.000 1.186 216 A CA 2.608 54.661 52.037 0.027 0.000 0.624 216 A CB -1.330 17.781 19.000 0.185 0.000 0.822 216 A HN 0.224 nan 8.150 nan 0.000 0.444 217 V N -0.183 119.642 119.914 -0.148 0.000 2.295 217 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 217 V C 3.038 178.968 176.094 -0.273 0.000 1.049 217 V CA 1.952 64.138 62.300 -0.190 0.000 1.024 217 V CB -1.217 30.534 31.823 -0.121 0.000 0.648 217 V HN 0.630 nan 8.190 nan 0.000 0.447 218 A N -0.943 121.711 122.820 -0.277 0.000 2.076 218 A HA -0.220 4.100 4.320 -0.000 0.000 0.220 218 A C 2.050 179.362 177.584 -0.454 0.000 1.160 218 A CA 1.378 53.231 52.037 -0.306 0.000 0.653 218 A CB -0.327 18.521 19.000 -0.254 0.000 0.801 218 A HN 0.550 nan 8.150 nan 0.000 0.455 219 Q N -1.578 117.821 119.800 -0.668 0.000 2.403 219 Q HA 0.167 4.507 4.340 -0.000 0.000 0.203 219 Q C 1.189 176.607 176.000 -0.970 0.000 0.932 219 Q CA 0.789 56.075 55.803 -0.862 0.000 0.945 219 Q CB 0.093 28.129 28.738 -1.171 0.000 1.045 219 Q HN 1.010 nan 8.270 nan 0.000 0.511 220 G N 0.540 108.912 108.800 -0.713 0.000 2.131 220 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.223 220 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.223 220 G C -0.345 174.180 174.900 -0.626 0.000 0.990 220 G CA -0.250 44.480 45.100 -0.616 0.000 0.671 220 G HN 0.187 nan 8.290 nan 0.000 0.521 221 F N -0.153 119.599 119.950 -0.331 0.000 2.458 221 F HA 0.671 5.198 4.527 -0.000 0.000 0.330 221 F C 0.858 176.427 175.800 -0.385 0.000 1.082 221 F CA -1.603 56.182 58.000 -0.359 0.000 0.995 221 F CB 1.620 40.447 39.000 -0.288 0.000 1.170 221 F HN -0.038 nan 8.300 nan 0.000 0.478 222 V N 1.787 121.553 119.914 -0.246 0.000 2.655 222 V HA 0.173 4.293 4.120 -0.000 0.000 0.300 222 V C 0.233 176.081 176.094 -0.411 0.000 1.044 222 V CA -0.048 62.077 62.300 -0.293 0.000 1.095 222 V CB 1.094 32.798 31.823 -0.198 0.000 0.952 222 V HN 0.774 nan 8.190 nan 0.000 0.485 223 S N 4.302 119.801 115.700 -0.334 0.000 2.437 223 S HA 0.767 5.237 4.470 -0.000 0.000 0.305 223 S C -0.305 174.056 174.600 -0.398 0.000 1.109 223 S CA -0.184 57.804 58.200 -0.352 0.000 1.099 223 S CB 1.149 64.248 63.200 -0.168 0.000 1.004 223 S HN 1.123 nan 8.310 nan 0.000 0.475 224 A N 4.337 126.853 122.820 -0.507 0.000 2.340 224 A HA 0.643 4.962 4.320 -0.000 0.000 0.297 224 A C -0.264 177.300 177.584 -0.033 0.000 1.195 224 A CA -0.641 51.200 52.037 -0.326 0.000 0.769 224 A CB 0.930 19.597 19.000 -0.555 0.000 1.163 224 A HN 0.705 nan 8.150 nan 0.000 0.472 225 T N 5.895 120.440 114.554 -0.014 0.000 2.758 225 T HA 0.555 4.905 4.350 -0.000 0.000 0.285 225 T C -2.704 172.017 174.700 0.034 0.000 0.981 225 T CA -1.118 61.001 62.100 0.032 0.000 0.965 225 T CB 1.326 70.181 68.868 -0.022 0.000 0.927 225 T HN 0.535 nan 8.240 nan 0.000 0.448 226 P HA 0.337 nan 4.420 nan 0.000 0.275 226 P C -0.875 176.384 177.300 -0.069 0.000 1.227 226 P CA -0.442 62.651 63.100 -0.011 0.000 0.781 226 P CB 0.987 32.658 31.700 -0.048 0.000 0.906 227 L N 3.127 124.277 121.223 -0.123 0.000 2.333 227 L HA 0.595 4.935 4.340 -0.000 0.000 0.269 227 L C 1.107 177.848 176.870 -0.215 0.000 1.010 227 L CA -1.110 53.630 54.840 -0.167 0.000 0.818 227 L CB 1.857 43.801 42.059 -0.192 0.000 1.306 227 L HN 0.388 nan 8.230 nan 0.000 0.430 228 R N 1.984 122.371 120.500 -0.188 0.000 2.540 228 R HA 0.538 4.878 4.340 -0.000 0.000 0.287 228 R C -0.167 176.019 176.300 -0.190 0.000 0.980 228 R CA -0.812 55.186 56.100 -0.171 0.000 0.966 228 R CB 1.381 31.613 30.300 -0.115 0.000 1.106 228 R HN 0.622 nan 8.270 nan 0.000 0.480 229 L N -0.208 120.926 121.223 -0.148 0.000 2.354 229 L HA 0.119 4.459 4.340 -0.000 0.000 0.212 229 L C 0.491 177.300 176.870 -0.102 0.000 1.091 229 L CA 0.247 55.013 54.840 -0.123 0.000 0.828 229 L CB -0.051 41.986 42.059 -0.036 0.000 0.973 229 L HN 0.713 nan 8.230 nan 0.000 0.461 230 D N 0.995 121.352 120.400 -0.072 0.000 2.336 230 D HA 0.118 4.758 4.640 -0.000 0.000 0.249 230 D C 0.766 177.036 176.300 -0.050 0.000 1.213 230 D CA 0.116 54.087 54.000 -0.047 0.000 0.870 230 D CB 1.298 42.084 40.800 -0.024 0.000 1.076 230 D HN 0.078 nan 8.370 nan 0.000 0.483 231 L N 2.669 123.869 121.223 -0.039 0.000 2.591 231 L HA 0.064 4.404 4.340 -0.000 0.000 0.228 231 L C 0.959 177.856 176.870 0.046 0.000 1.133 231 L CA 0.133 54.973 54.840 0.001 0.000 0.880 231 L CB -0.233 41.845 42.059 0.032 0.000 1.033 231 L HN 0.228 nan 8.230 nan 0.000 0.450 232 T N 0.436 115.005 114.554 0.024 0.000 2.888 232 T HA -0.035 4.315 4.350 -0.000 0.000 0.301 232 T C 0.187 174.905 174.700 0.029 0.000 1.001 232 T CA 0.016 62.133 62.100 0.029 0.000 1.147 232 T CB 0.863 69.740 68.868 0.016 0.000 0.931 232 T HN 0.019 nan 8.240 nan 0.000 0.541 233 D N 3.029 123.449 120.400 0.034 0.000 2.468 233 D HA 0.046 4.686 4.640 -0.000 0.000 0.218 233 D C 1.498 177.809 176.300 0.018 0.000 1.155 233 D CA -0.686 53.331 54.000 0.028 0.000 0.924 233 D CB 0.527 41.347 40.800 0.033 0.000 1.029 233 D HN 0.573 nan 8.370 nan 0.000 0.515 234 E N 1.678 121.885 120.200 0.012 0.000 2.265 234 E HA -0.208 4.142 4.350 -0.000 0.000 0.196 234 E C 1.217 177.821 176.600 0.006 0.000 0.996 234 E CA 1.095 57.499 56.400 0.008 0.000 0.832 234 E CB -0.875 28.827 29.700 0.004 0.000 0.756 234 E HN 0.487 nan 8.360 nan 0.000 0.491 235 T N -1.204 113.355 114.554 0.007 0.000 3.113 235 T HA 0.053 4.403 4.350 -0.000 0.000 0.263 235 T C 1.479 176.183 174.700 0.006 0.000 1.143 235 T CA 0.237 62.340 62.100 0.005 0.000 1.090 235 T CB 0.044 68.915 68.868 0.005 0.000 0.922 235 T HN 0.005 nan 8.240 nan 0.000 0.521 236 R N 0.106 120.611 120.500 0.008 0.000 2.476 236 R HA 0.444 4.784 4.340 -0.000 0.000 0.276 236 R C 0.364 176.668 176.300 0.007 0.000 0.941 236 R CA -0.258 55.847 56.100 0.008 0.000 1.088 236 R CB -0.108 30.198 30.300 0.010 0.000 1.216 236 R HN 0.406 nan 8.270 nan 0.000 0.533 237 L N 1.971 123.199 121.223 0.007 0.000 2.482 237 L HA -0.003 4.337 4.340 -0.000 0.000 0.273 237 L C 0.477 177.350 176.870 0.005 0.000 1.228 237 L CA 0.695 55.539 54.840 0.006 0.000 0.827 237 L CB 0.276 42.339 42.059 0.006 0.000 1.099 237 L HN -0.110 nan 8.230 nan 0.000 0.494 238 Q N 1.630 121.432 119.800 0.004 0.000 2.456 238 Q HA 0.570 4.910 4.340 -0.000 0.000 0.283 238 Q C -2.203 173.798 176.000 0.002 0.000 1.084 238 Q CA -1.408 54.397 55.803 0.003 0.000 0.801 238 Q CB 1.564 30.304 28.738 0.003 0.000 1.434 238 Q HN 0.466 nan 8.270 nan 0.000 0.419 239 P HA 0.375 nan 4.420 nan 0.000 0.281 239 P C -0.635 176.665 177.300 0.001 0.000 1.281 239 P CA -0.352 62.749 63.100 0.001 0.000 0.811 239 P CB 0.650 32.350 31.700 0.001 0.000 1.154 240 T N 0.377 114.932 114.554 0.001 0.000 2.910 240 T HA 0.419 4.769 4.350 -0.000 0.000 0.293 240 T C 0.469 175.169 174.700 0.001 0.000 1.015 240 T CA -0.217 61.884 62.100 0.001 0.000 1.094 240 T CB 0.331 69.199 68.868 0.001 0.000 0.968 240 T HN 0.199 nan 8.240 nan 0.000 0.521 241 L N 0.000 121.223 121.223 0.001 0.000 2.949 241 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 241 L CA 0.000 54.840 54.840 0.000 0.000 0.813 241 L CB 0.000 42.059 42.059 0.000 0.000 0.961 241 L HN 0.000 nan 8.230 nan 0.000 0.502