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 3hys_1_B DATA FIRST_RESID 2 DATA SEQUENCE INLAYDDNGT GDPVVFIAGR GGAGRTWHPH QVPAFLAAGY RCITFDNRGI DATA SEQUENCE GATENAEGFT TQTMVADTAA LIETLDIAPA RVVGVSMGAF IAQELMVVAP DATA SEQUENCE ELVSSAVLMA TRGRLDRARQ FFNKAEAELY DSGVQLPPTY DARARLLENF DATA SEQUENCE SRKTLNDDVA VGDWIAMFSM WPIKSTPGLR CQLDCAPQTN RLPAYRNIAA DATA SEQUENCE PVLVIGFADD VVTPPYLGRE VADALPNGRY LQIPDAGHLG FFERPEAVNT DATA SEQUENCE AMLKFFASVK A 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.128 176.117 0.018 0.000 1.063 2 I CA 0.000 61.308 61.300 0.014 0.000 1.566 2 I CB 0.000 38.007 38.000 0.012 0.000 1.214 3 N N 5.944 124.663 118.700 0.032 0.000 2.508 3 N HA 0.549 5.293 4.740 0.006 0.000 0.264 3 N C -1.123 174.432 175.510 0.075 0.000 1.216 3 N CA -0.558 52.526 53.050 0.055 0.000 0.943 3 N CB 0.817 39.348 38.487 0.074 0.000 1.113 3 N HN 0.337 nan 8.380 nan 0.000 0.447 4 L N 1.548 122.840 121.223 0.115 0.000 2.334 4 L HA 0.483 4.827 4.340 0.006 0.000 0.276 4 L C 0.144 177.157 176.870 0.237 0.000 1.014 4 L CA -1.132 53.808 54.840 0.166 0.000 0.815 4 L CB 1.164 43.354 42.059 0.218 0.000 1.268 4 L HN 0.673 nan 8.230 nan 0.000 0.428 5 A N 3.587 126.516 122.820 0.183 0.000 2.546 5 A HA 0.339 4.662 4.320 0.006 0.000 0.243 5 A C -0.779 176.979 177.584 0.289 0.000 1.063 5 A CA 0.380 52.504 52.037 0.145 0.000 0.757 5 A CB -0.623 18.422 19.000 0.076 0.000 0.991 5 A HN 0.653 nan 8.150 nan 0.000 0.503 6 Y N -0.474 119.915 120.300 0.148 0.000 2.609 6 Y HA 0.776 5.329 4.550 0.005 0.000 0.342 6 Y C -0.871 175.118 175.900 0.147 0.000 1.058 6 Y CA -1.719 56.499 58.100 0.197 0.000 1.055 6 Y CB 1.501 40.053 38.460 0.153 0.000 1.292 6 Y HN 0.467 nan 8.280 nan 0.000 0.476 7 D N 1.568 122.152 120.400 0.307 0.000 2.492 7 D HA 0.189 4.832 4.640 0.006 0.000 0.248 7 D C -1.863 174.629 176.300 0.320 0.000 1.101 7 D CA -0.156 53.959 54.000 0.192 0.000 0.840 7 D CB 1.843 42.788 40.800 0.241 0.000 1.209 7 D HN 0.725 nan 8.370 nan 0.000 0.524 8 D N 2.794 123.351 120.400 0.261 0.000 2.408 8 D HA 0.318 4.962 4.640 0.006 0.000 0.243 8 D C -0.973 175.435 176.300 0.181 0.000 1.075 8 D CA -0.365 53.792 54.000 0.263 0.000 0.832 8 D CB 0.835 41.822 40.800 0.312 0.000 1.162 8 D HN 0.238 nan 8.370 nan 0.000 0.515 9 N N 1.978 120.784 118.700 0.176 0.000 2.249 9 N HA 0.584 5.328 4.740 0.006 0.000 0.296 9 N C 0.150 175.740 175.510 0.133 0.000 1.051 9 N CA -0.175 52.965 53.050 0.150 0.000 0.815 9 N CB 2.083 40.677 38.487 0.178 0.000 1.487 9 N HN 0.738 nan 8.380 nan 0.000 0.475 10 G N 0.704 109.567 108.800 0.105 0.000 2.741 10 G HA2 -0.199 3.764 3.960 0.006 0.000 0.222 10 G HA3 -0.199 3.764 3.960 0.006 0.000 0.222 10 G C -0.576 174.367 174.900 0.070 0.000 1.364 10 G CA -0.177 44.977 45.100 0.090 0.000 0.866 10 G HN 0.766 nan 8.290 nan 0.000 0.555 11 T N -2.484 112.101 114.554 0.051 0.000 2.896 11 T HA 1.045 5.398 4.350 0.006 0.000 0.297 11 T C 0.677 175.384 174.700 0.013 0.000 1.108 11 T CA 0.635 62.753 62.100 0.030 0.000 1.004 11 T CB 1.791 70.668 68.868 0.016 0.000 1.159 11 T HN 3.002 nan 8.240 nan 0.000 0.499 12 G N 0.898 109.698 108.800 -0.001 0.000 2.318 12 G HA2 0.151 4.115 3.960 0.006 0.000 0.367 12 G HA3 0.151 4.115 3.960 0.006 0.000 0.367 12 G C -1.743 173.151 174.900 -0.010 0.000 1.260 12 G CA -0.801 44.280 45.100 -0.032 0.000 1.055 12 G HN 0.890 nan 8.290 nan 0.000 0.484 13 D N 2.822 123.206 120.400 -0.027 0.000 2.487 13 D HA 0.362 5.005 4.640 0.006 0.000 0.243 13 D C -1.732 174.629 176.300 0.102 0.000 1.154 13 D CA 0.107 54.126 54.000 0.032 0.000 0.876 13 D CB 0.989 41.823 40.800 0.057 0.000 1.161 13 D HN 0.285 nan 8.370 nan 0.000 0.478 14 P HA 0.124 nan 4.420 nan 0.000 0.280 14 P C -0.640 176.593 177.300 -0.112 0.000 1.244 14 P CA -0.463 62.630 63.100 -0.012 0.000 0.784 14 P CB 1.138 32.809 31.700 -0.048 0.000 0.913 15 V N 4.286 124.109 119.914 -0.150 0.000 2.444 15 V HA 0.210 4.334 4.120 0.006 0.000 0.294 15 V C 0.292 176.151 176.094 -0.392 0.000 1.022 15 V CA -0.795 61.252 62.300 -0.420 0.000 0.850 15 V CB 2.086 33.544 31.823 -0.608 0.000 0.992 15 V HN 0.260 nan 8.190 nan 0.000 0.426 16 V N 5.535 125.207 119.914 -0.403 0.000 2.407 16 V HA 0.484 4.607 4.120 0.006 0.000 0.278 16 V C -0.452 175.363 176.094 -0.466 0.000 1.037 16 V CA -0.295 61.853 62.300 -0.254 0.000 0.900 16 V CB 1.171 32.909 31.823 -0.141 0.000 0.983 16 V HN 0.648 nan 8.190 nan 0.000 0.459 17 F N 5.004 124.761 119.950 -0.322 0.000 2.436 17 F HA 0.633 5.163 4.527 0.005 0.000 0.340 17 F C 0.235 175.863 175.800 -0.288 0.000 1.113 17 F CA -0.553 56.995 58.000 -0.754 0.000 1.022 17 F CB 1.450 39.454 39.000 -1.660 0.000 1.128 17 F HN 0.254 nan 8.300 nan 0.000 0.466 18 I N 3.375 123.954 120.570 0.014 0.000 2.410 18 I HA 0.518 4.691 4.170 0.006 0.000 0.286 18 I C -0.082 176.266 176.117 0.384 0.000 1.009 18 I CA -0.799 60.599 61.300 0.164 0.000 1.111 18 I CB 1.393 39.483 38.000 0.151 0.000 1.262 18 I HN 0.659 nan 8.210 nan 0.000 0.443 19 A N 4.564 127.590 122.820 0.343 0.000 2.287 19 A HA 0.757 5.080 4.320 0.006 0.000 0.273 19 A C 0.668 178.298 177.584 0.077 0.000 1.091 19 A CA -0.047 52.111 52.037 0.202 0.000 0.817 19 A CB 0.392 19.381 19.000 -0.019 0.000 1.069 19 A HN 0.796 nan 8.150 nan 0.000 0.492 20 G N -0.676 108.124 108.800 0.001 0.000 2.611 20 G HA2 0.418 4.381 3.960 0.006 0.000 0.273 20 G HA3 0.418 4.381 3.960 0.006 0.000 0.273 20 G C 0.361 175.297 174.900 0.060 0.000 1.305 20 G CA -0.530 44.595 45.100 0.041 0.000 1.010 20 G HN 0.986 nan 8.290 nan 0.000 0.509 21 R N -0.731 119.829 120.500 0.099 0.000 2.537 21 R HA 0.330 4.673 4.340 0.006 0.000 0.281 21 R C 1.417 177.768 176.300 0.085 0.000 0.988 21 R CA 1.395 57.563 56.100 0.114 0.000 1.077 21 R CB -0.213 30.181 30.300 0.156 0.000 0.932 21 R HN 1.345 nan 8.270 nan 0.000 0.409 22 G N 2.267 111.115 108.800 0.080 0.000 2.205 22 G HA2 -0.253 3.710 3.960 0.006 0.000 0.261 22 G HA3 -0.253 3.710 3.960 0.006 0.000 0.261 22 G C 0.256 175.195 174.900 0.066 0.000 0.980 22 G CA 0.009 45.151 45.100 0.069 0.000 0.632 22 G HN 0.972 nan 8.290 nan 0.000 0.533 23 G N 0.296 109.120 108.800 0.041 0.000 2.325 23 G HA2 0.780 4.743 3.960 0.006 0.000 0.298 23 G HA3 0.780 4.743 3.960 0.006 0.000 0.298 23 G C 0.329 175.258 174.900 0.047 0.000 1.134 23 G CA 0.808 45.926 45.100 0.031 0.000 0.876 23 G HN 1.373 nan 8.290 nan 0.000 0.452 24 A N 1.825 124.714 122.820 0.114 0.000 2.272 24 A HA 0.652 4.975 4.320 0.006 0.000 0.275 24 A C 1.848 179.508 177.584 0.127 0.000 1.096 24 A CA 0.292 52.392 52.037 0.105 0.000 0.822 24 A CB 0.450 19.521 19.000 0.119 0.000 1.088 24 A HN 1.195 nan 8.150 nan 0.000 0.495 25 G N -0.507 108.382 108.800 0.149 0.000 2.462 25 G HA2 -0.206 3.757 3.960 0.006 0.000 0.220 25 G HA3 -0.206 3.757 3.960 0.006 0.000 0.220 25 G C 1.427 176.571 174.900 0.408 0.000 1.121 25 G CA 0.953 46.222 45.100 0.282 0.000 0.758 25 G HN 0.792 nan 8.290 nan 0.000 0.559 26 R N 0.277 120.993 120.500 0.359 0.000 2.154 26 R HA -0.153 4.190 4.340 0.006 0.000 0.248 26 R C 2.947 179.612 176.300 0.608 0.000 1.155 26 R CA 1.793 58.166 56.100 0.454 0.000 0.979 26 R CB -0.935 29.498 30.300 0.221 0.000 0.869 26 R HN 0.573 nan 8.270 nan 0.000 0.452 27 T N -2.040 112.788 114.554 0.456 0.000 2.760 27 T HA -0.212 4.141 4.350 0.006 0.000 0.269 27 T C 1.411 176.159 174.700 0.080 0.000 1.047 27 T CA 1.334 63.546 62.100 0.187 0.000 1.139 27 T CB -0.425 68.276 68.868 -0.278 0.000 0.855 27 T HN 0.494 nan 8.240 nan 0.000 0.471 28 W N 0.621 122.012 121.300 0.151 0.000 2.905 28 W HA 0.265 4.928 4.660 0.005 0.000 0.251 28 W C 2.491 178.809 176.519 -0.335 0.000 1.305 28 W CA -0.241 56.983 57.345 -0.203 0.000 1.465 28 W CB -0.186 28.879 29.460 -0.658 0.000 1.122 28 W HN 0.382 nan 8.180 nan 0.000 0.659 29 H N -0.241 118.939 119.070 0.183 0.000 2.448 29 H HA 0.031 4.591 4.556 0.006 0.000 0.292 29 H C -0.648 174.684 175.328 0.006 0.000 1.035 29 H CA 1.090 57.191 56.048 0.090 0.000 1.349 29 H CB -1.583 28.242 29.762 0.106 0.000 1.425 29 H HN 0.081 nan 8.280 nan 0.000 0.539 30 P HA -0.104 nan 4.420 nan 0.000 0.217 30 P C 1.130 178.085 177.300 -0.574 0.000 1.150 30 P CA 1.492 64.400 63.100 -0.321 0.000 0.832 30 P CB 0.224 31.632 31.700 -0.488 0.000 0.787 31 H N -3.273 115.719 119.070 -0.131 0.000 3.266 31 H HA 0.254 4.814 4.556 0.006 0.000 0.246 31 H C 1.579 176.943 175.328 0.060 0.000 0.998 31 H CA 0.344 56.333 56.048 -0.099 0.000 1.152 31 H CB 0.419 30.011 29.762 -0.283 0.000 1.466 31 H HN 0.036 nan 8.280 nan 0.000 0.481 32 Q N 0.439 120.343 119.800 0.173 0.000 2.263 32 Q HA 0.064 4.408 4.340 0.006 0.000 0.196 32 Q C 2.490 178.538 176.000 0.081 0.000 0.965 32 Q CA 0.799 56.711 55.803 0.182 0.000 0.851 32 Q CB -0.073 28.720 28.738 0.091 0.000 0.948 32 Q HN 0.025 nan 8.270 nan 0.000 0.516 33 V N 1.961 121.764 119.914 -0.184 0.000 2.282 33 V HA -0.235 3.889 4.120 0.006 0.000 0.249 33 V C -0.966 175.209 176.094 0.136 0.000 1.057 33 V CA 2.330 64.546 62.300 -0.141 0.000 1.032 33 V CB -1.493 30.163 31.823 -0.279 0.000 0.645 33 V HN 0.274 nan 8.190 nan 0.000 0.447 34 P HA -0.144 nan 4.420 nan 0.000 0.216 34 P C 1.676 179.092 177.300 0.194 0.000 1.150 34 P CA 1.982 65.175 63.100 0.155 0.000 0.837 34 P CB -0.152 31.617 31.700 0.116 0.000 0.786 35 A N -1.587 121.377 122.820 0.240 0.000 1.898 35 A HA -0.158 4.165 4.320 0.006 0.000 0.216 35 A C 2.016 179.762 177.584 0.271 0.000 1.181 35 A CA 1.352 53.529 52.037 0.233 0.000 0.620 35 A CB -1.767 17.375 19.000 0.237 0.000 0.819 35 A HN 0.107 nan 8.150 nan 0.000 0.442 36 F N -0.007 120.059 119.950 0.194 0.000 2.186 36 F HA -0.077 4.453 4.527 0.006 0.000 0.299 36 F C 2.093 178.057 175.800 0.274 0.000 1.090 36 F CA 1.026 59.196 58.000 0.282 0.000 1.307 36 F CB -0.223 38.945 39.000 0.280 0.000 1.019 36 F HN 0.103 nan 8.300 nan 0.000 0.489 37 L N -0.502 120.937 121.223 0.359 0.000 2.083 37 L HA -0.202 4.141 4.340 0.006 0.000 0.209 37 L C 2.700 179.665 176.870 0.159 0.000 1.083 37 L CA 1.078 56.059 54.840 0.234 0.000 0.752 37 L CB -1.013 41.151 42.059 0.175 0.000 0.899 37 L HN 0.111 nan 8.230 nan 0.000 0.433 38 A N -0.014 122.893 122.820 0.145 0.000 2.015 38 A HA -0.039 4.284 4.320 0.006 0.000 0.219 38 A C 2.323 179.941 177.584 0.056 0.000 1.163 38 A CA 1.496 53.585 52.037 0.087 0.000 0.646 38 A CB -0.485 18.564 19.000 0.081 0.000 0.806 38 A HN 0.388 nan 8.150 nan 0.000 0.448 39 A N -2.055 120.812 122.820 0.078 0.000 2.251 39 A HA 0.438 4.761 4.320 0.006 0.000 0.209 39 A C 1.608 179.112 177.584 -0.133 0.000 1.187 39 A CA 1.140 53.187 52.037 0.015 0.000 0.823 39 A CB -0.635 18.411 19.000 0.077 0.000 0.846 39 A HN 1.773 nan 8.150 nan 0.000 0.486 40 G N -2.459 106.288 108.800 -0.089 0.000 2.168 40 G HA2 -0.219 3.744 3.960 0.006 0.000 0.197 40 G HA3 -0.219 3.744 3.960 0.006 0.000 0.197 40 G C -0.078 174.676 174.900 -0.243 0.000 0.997 40 G CA -0.032 44.961 45.100 -0.179 0.000 0.658 40 G HN 0.356 nan 8.290 nan 0.000 0.513 41 Y N 0.353 120.692 120.300 0.065 0.000 2.316 41 Y HA 0.631 5.184 4.550 0.005 0.000 0.324 41 Y C 1.114 177.068 175.900 0.091 0.000 1.267 41 Y CA -0.493 57.651 58.100 0.074 0.000 1.311 41 Y CB 0.645 39.201 38.460 0.160 0.000 1.267 41 Y HN 0.197 nan 8.280 nan 0.000 0.516 42 R N 1.568 122.204 120.500 0.228 0.000 2.312 42 R HA 0.553 4.896 4.340 0.006 0.000 0.311 42 R C -1.761 174.651 176.300 0.187 0.000 1.004 42 R CA -0.346 55.855 56.100 0.169 0.000 0.902 42 R CB 0.311 30.668 30.300 0.096 0.000 1.073 42 R HN 0.772 nan 8.270 nan 0.000 0.457 43 C N 6.095 125.517 119.300 0.202 0.000 2.351 43 C HA 0.568 5.031 4.460 0.006 0.000 0.326 43 C C -0.328 174.787 174.990 0.208 0.000 1.272 43 C CA -0.927 58.231 59.018 0.233 0.000 1.650 43 C CB 0.606 28.482 27.740 0.226 0.000 2.257 43 C HN 0.619 nan 8.230 nan 0.000 0.505 44 I N 3.825 124.524 120.570 0.214 0.000 2.406 44 I HA 0.506 4.679 4.170 0.006 0.000 0.290 44 I C 0.442 176.765 176.117 0.343 0.000 0.999 44 I CA 0.074 61.515 61.300 0.235 0.000 1.124 44 I CB 1.427 39.490 38.000 0.105 0.000 1.289 44 I HN 0.803 nan 8.210 nan 0.000 0.441 45 T N 3.196 117.991 114.554 0.401 0.000 2.924 45 T HA 0.900 5.253 4.350 0.006 0.000 0.291 45 T C -0.670 174.382 174.700 0.586 0.000 1.045 45 T CA -0.631 61.746 62.100 0.462 0.000 1.015 45 T CB 2.534 71.662 68.868 0.434 0.000 1.103 45 T HN 0.464 nan 8.240 nan 0.000 0.496 46 F N -1.520 118.607 119.950 0.295 0.000 2.773 46 F HA 0.674 5.205 4.527 0.006 0.000 0.314 46 F C -2.016 173.912 175.800 0.213 0.000 1.160 46 F CA -1.328 56.820 58.000 0.247 0.000 0.920 46 F CB 0.595 39.724 39.000 0.213 0.000 1.323 46 F HN 0.371 nan 8.300 nan 0.000 0.457 47 D N 2.348 122.868 120.400 0.199 0.000 2.411 47 D HA 0.222 4.865 4.640 0.006 0.000 0.225 47 D C -0.286 176.049 176.300 0.059 0.000 1.156 47 D CA -0.037 54.001 54.000 0.063 0.000 0.874 47 D CB 0.343 41.204 40.800 0.102 0.000 1.034 47 D HN 0.410 nan 8.370 nan 0.000 0.502 48 N N 1.419 120.045 118.700 -0.124 0.000 2.283 48 N HA -0.105 4.639 4.740 0.006 0.000 0.236 48 N C 0.645 176.143 175.510 -0.020 0.000 1.252 48 N CA 0.239 53.275 53.050 -0.023 0.000 0.856 48 N CB 0.611 39.067 38.487 -0.051 0.000 1.099 48 N HN 0.362 nan 8.380 nan 0.000 0.444 49 R N 0.240 120.677 120.500 -0.105 0.000 2.570 49 R HA 0.182 4.525 4.340 0.006 0.000 0.277 49 R C 0.964 177.024 176.300 -0.402 0.000 1.039 49 R CA 1.121 57.012 56.100 -0.348 0.000 1.065 49 R CB -0.168 29.733 30.300 -0.665 0.000 0.964 49 R HN 0.783 nan 8.270 nan 0.000 0.428 50 G N 3.727 112.391 108.800 -0.228 0.000 2.218 50 G HA2 -0.169 3.795 3.960 0.006 0.000 0.216 50 G HA3 -0.169 3.795 3.960 0.006 0.000 0.216 50 G C -0.251 174.690 174.900 0.068 0.000 0.994 50 G CA -0.132 44.993 45.100 0.041 0.000 0.637 50 G HN 0.461 nan 8.290 nan 0.000 0.505 51 I N 1.307 121.894 120.570 0.028 0.000 2.474 51 I HA 0.628 4.801 4.170 0.006 0.000 0.294 51 I C 1.467 177.608 176.117 0.039 0.000 1.005 51 I CA 0.525 61.850 61.300 0.042 0.000 1.113 51 I CB 0.443 38.466 38.000 0.038 0.000 1.289 51 I HN 1.109 nan 8.210 nan 0.000 0.436 52 G N 5.280 114.105 108.800 0.041 0.000 2.596 52 G HA2 -0.337 3.627 3.960 0.006 0.000 0.304 52 G HA3 -0.337 3.627 3.960 0.006 0.000 0.304 52 G C 1.085 176.004 174.900 0.032 0.000 1.189 52 G CA 1.041 46.161 45.100 0.034 0.000 0.986 52 G HN 0.908 nan 8.290 nan 0.000 0.548 53 A N -0.697 122.141 122.820 0.030 0.000 2.084 53 A HA 0.179 4.502 4.320 0.006 0.000 0.221 53 A C 2.258 179.859 177.584 0.028 0.000 1.161 53 A CA 3.406 55.460 52.037 0.028 0.000 0.653 53 A CB -0.839 18.177 19.000 0.027 0.000 0.802 53 A HN 2.204 nan 8.150 nan 0.000 0.457 54 T N -2.093 112.475 114.554 0.024 0.000 3.248 54 T HA 0.277 4.631 4.350 0.006 0.000 0.271 54 T C 0.883 175.603 174.700 0.035 0.000 1.005 54 T CA 0.367 62.475 62.100 0.013 0.000 0.902 54 T CB -0.020 68.827 68.868 -0.035 0.000 1.102 54 T HN 0.741 nan 8.240 nan 0.000 0.548 55 E N 1.187 121.417 120.200 0.051 0.000 2.347 55 E HA -0.046 4.308 4.350 0.006 0.000 0.196 55 E C 1.242 177.899 176.600 0.094 0.000 1.008 55 E CA 0.378 56.821 56.400 0.073 0.000 0.852 55 E CB -0.194 29.544 29.700 0.063 0.000 0.783 55 E HN 0.299 nan 8.360 nan 0.000 0.505 56 N N 1.110 119.862 118.700 0.086 0.000 2.336 56 N HA 0.120 4.863 4.740 0.006 0.000 0.189 56 N C -0.149 175.437 175.510 0.126 0.000 1.113 56 N CA 0.543 53.651 53.050 0.097 0.000 0.858 56 N CB 0.622 39.154 38.487 0.076 0.000 0.970 56 N HN 0.228 nan 8.380 nan 0.000 0.471 57 A N 1.612 124.524 122.820 0.155 0.000 2.477 57 A HA 0.216 4.539 4.320 0.006 0.000 0.246 57 A C 0.688 178.491 177.584 0.365 0.000 1.078 57 A CA 0.027 52.202 52.037 0.229 0.000 0.770 57 A CB 0.243 19.335 19.000 0.152 0.000 1.011 57 A HN 0.377 nan 8.150 nan 0.000 0.494 58 E N 1.012 121.379 120.200 0.278 0.000 2.446 58 E HA 0.571 4.924 4.350 0.006 0.000 0.276 58 E C 0.397 177.042 176.600 0.075 0.000 0.969 58 E CA -0.612 55.854 56.400 0.111 0.000 0.800 58 E CB 0.896 30.619 29.700 0.038 0.000 1.341 58 E HN 1.819 nan 8.360 nan 0.000 0.460 59 G N 0.648 109.387 108.800 -0.101 0.000 2.168 59 G HA2 -0.315 3.649 3.960 0.006 0.000 0.263 59 G HA3 -0.315 3.649 3.960 0.006 0.000 0.263 59 G C -0.027 174.866 174.900 -0.012 0.000 0.977 59 G CA 0.875 45.939 45.100 -0.060 0.000 0.659 59 G HN 0.579 nan 8.290 nan 0.000 0.533 60 F N 0.894 120.865 119.950 0.034 0.000 2.368 60 F HA 0.846 5.376 4.527 0.005 0.000 0.315 60 F C 0.591 176.419 175.800 0.048 0.000 1.145 60 F CA -0.378 57.647 58.000 0.042 0.000 1.095 60 F CB 0.772 39.800 39.000 0.048 0.000 1.286 60 F HN 0.404 nan 8.300 nan 0.000 0.530 61 T N -3.446 111.264 114.554 0.261 0.000 2.838 61 T HA 0.308 4.662 4.350 0.006 0.000 0.292 61 T C 0.584 175.430 174.700 0.243 0.000 1.113 61 T CA -0.269 61.923 62.100 0.152 0.000 1.008 61 T CB 1.006 69.934 68.868 0.100 0.000 1.259 61 T HN 0.650 nan 8.240 nan 0.000 0.520 62 T N 0.766 115.444 114.554 0.207 0.000 2.653 62 T HA -0.263 4.091 4.350 0.006 0.000 0.268 62 T C 1.955 176.729 174.700 0.122 0.000 1.035 62 T CA 2.273 64.492 62.100 0.198 0.000 1.154 62 T CB -0.563 68.445 68.868 0.233 0.000 0.862 62 T HN 0.795 nan 8.240 nan 0.000 0.441 63 Q N 0.677 120.538 119.800 0.102 0.000 2.096 63 Q HA -0.179 4.164 4.340 0.006 0.000 0.204 63 Q C 2.126 178.171 176.000 0.076 0.000 0.982 63 Q CA 2.011 57.853 55.803 0.066 0.000 0.850 63 Q CB -0.607 28.165 28.738 0.057 0.000 0.901 63 Q HN 0.496 nan 8.270 nan 0.000 0.422 64 T N 1.453 116.078 114.554 0.118 0.000 2.684 64 T HA -0.171 4.183 4.350 0.006 0.000 0.267 64 T C 1.876 176.632 174.700 0.093 0.000 1.036 64 T CA 1.921 64.092 62.100 0.118 0.000 1.148 64 T CB -0.210 68.777 68.868 0.199 0.000 0.863 64 T HN 0.334 nan 8.240 nan 0.000 0.436 65 M N 0.406 120.086 119.600 0.133 0.000 2.175 65 M HA -0.044 4.440 4.480 0.006 0.000 0.264 65 M C 2.506 178.856 176.300 0.083 0.000 1.063 65 M CA 1.002 56.369 55.300 0.113 0.000 1.119 65 M CB -0.505 32.201 32.600 0.176 0.000 1.377 65 M HN 0.091 nan 8.290 nan 0.000 0.415 66 V N 0.484 120.430 119.914 0.054 0.000 2.343 66 V HA -0.257 3.866 4.120 0.006 0.000 0.247 66 V C 2.618 178.711 176.094 -0.002 0.000 1.051 66 V CA 2.075 64.382 62.300 0.011 0.000 1.036 66 V CB -0.999 30.811 31.823 -0.021 0.000 0.654 66 V HN 0.512 nan 8.190 nan 0.000 0.451 67 A N -0.336 122.488 122.820 0.007 0.000 1.902 67 A HA -0.239 4.084 4.320 0.006 0.000 0.217 67 A C 1.984 179.552 177.584 -0.027 0.000 1.181 67 A CA 1.910 53.942 52.037 -0.009 0.000 0.623 67 A CB -0.597 18.406 19.000 0.005 0.000 0.818 67 A HN 0.542 nan 8.150 nan 0.000 0.443 68 D N -0.351 120.042 120.400 -0.011 0.000 2.123 68 D HA -0.103 4.540 4.640 0.006 0.000 0.196 68 D C 2.000 178.234 176.300 -0.109 0.000 0.992 68 D CA 1.933 55.913 54.000 -0.034 0.000 0.833 68 D CB -0.599 40.212 40.800 0.020 0.000 0.954 68 D HN 0.443 nan 8.370 nan 0.000 0.455 69 T N 0.607 115.115 114.554 -0.076 0.000 2.812 69 T HA -0.023 4.330 4.350 0.006 0.000 0.264 69 T C 2.078 176.668 174.700 -0.182 0.000 1.042 69 T CA 1.276 63.279 62.100 -0.162 0.000 1.140 69 T CB -0.270 68.594 68.868 -0.008 0.000 0.870 69 T HN 0.175 nan 8.240 nan 0.000 0.445 70 A N 1.759 124.512 122.820 -0.111 0.000 1.883 70 A HA 0.091 4.414 4.320 0.006 0.000 0.217 70 A C 2.667 180.179 177.584 -0.121 0.000 1.186 70 A CA 1.942 53.918 52.037 -0.102 0.000 0.624 70 A CB -1.205 17.755 19.000 -0.065 0.000 0.822 70 A HN 0.510 nan 8.150 nan 0.000 0.444 71 A N -0.659 122.091 122.820 -0.117 0.000 1.933 71 A HA -0.039 4.284 4.320 0.006 0.000 0.218 71 A C 2.142 179.625 177.584 -0.168 0.000 1.175 71 A CA 1.746 53.713 52.037 -0.117 0.000 0.628 71 A CB -0.612 18.334 19.000 -0.091 0.000 0.814 71 A HN 0.710 nan 8.150 nan 0.000 0.444 72 L N -0.062 121.011 121.223 -0.249 0.000 2.017 72 L HA -0.119 4.224 4.340 0.006 0.000 0.208 72 L C 2.240 178.929 176.870 -0.302 0.000 1.073 72 L CA 1.810 56.440 54.840 -0.350 0.000 0.745 72 L CB -0.396 41.322 42.059 -0.568 0.000 0.894 72 L HN 0.435 nan 8.230 nan 0.000 0.432 73 I N -0.654 119.767 120.570 -0.248 0.000 2.226 73 I HA -0.291 3.882 4.170 0.006 0.000 0.245 73 I C 2.374 178.401 176.117 -0.150 0.000 1.100 73 I CA 1.483 62.670 61.300 -0.189 0.000 1.374 73 I CB -0.254 37.656 38.000 -0.151 0.000 1.057 73 I HN 0.369 nan 8.210 nan 0.000 0.413 74 E N 0.170 120.290 120.200 -0.133 0.000 2.028 74 E HA -0.166 4.188 4.350 0.006 0.000 0.191 74 E C 2.120 178.657 176.600 -0.104 0.000 0.988 74 E CA 1.830 58.170 56.400 -0.101 0.000 0.799 74 E CB -0.145 29.506 29.700 -0.081 0.000 0.755 74 E HN 0.372 nan 8.360 nan 0.000 0.447 75 T N 1.499 115.978 114.554 -0.124 0.000 2.737 75 T HA -0.156 4.198 4.350 0.006 0.000 0.269 75 T C 1.685 176.307 174.700 -0.130 0.000 1.040 75 T CA 0.995 63.025 62.100 -0.118 0.000 1.142 75 T CB -0.146 68.645 68.868 -0.128 0.000 0.861 75 T HN 0.093 nan 8.240 nan 0.000 0.456 76 L N 0.770 121.887 121.223 -0.177 0.000 2.599 76 L HA 0.145 4.488 4.340 0.006 0.000 0.230 76 L C 0.729 177.540 176.870 -0.098 0.000 1.141 76 L CA 0.077 54.825 54.840 -0.154 0.000 0.877 76 L CB -0.415 41.516 42.059 -0.213 0.000 1.009 76 L HN 0.225 nan 8.230 nan 0.000 0.447 77 D N 1.313 121.660 120.400 -0.089 0.000 2.697 77 D HA -0.231 4.412 4.640 0.006 0.000 0.238 77 D C 0.509 176.771 176.300 -0.063 0.000 1.152 77 D CA 0.758 54.719 54.000 -0.065 0.000 0.666 77 D CB -0.868 39.904 40.800 -0.047 0.000 1.037 77 D HN 0.607 nan 8.370 nan 0.000 0.423 78 I N -3.113 117.410 120.570 -0.079 0.000 3.947 78 I HA 0.564 4.738 4.170 0.006 0.000 0.327 78 I C 0.716 176.787 176.117 -0.075 0.000 1.519 78 I CA -0.612 60.644 61.300 -0.074 0.000 1.122 78 I CB 0.310 38.259 38.000 -0.086 0.000 1.146 78 I HN 0.194 nan 8.210 nan 0.000 0.442 79 A N 3.603 126.381 122.820 -0.070 0.000 2.450 79 A HA 0.596 4.919 4.320 0.006 0.000 0.255 79 A C -2.175 175.379 177.584 -0.051 0.000 1.096 79 A CA -0.805 51.194 52.037 -0.063 0.000 0.778 79 A CB -0.484 18.481 19.000 -0.058 0.000 1.031 79 A HN 0.330 nan 8.150 nan 0.000 0.494 80 P HA 0.569 nan 4.420 nan 0.000 0.288 80 P C -0.583 176.677 177.300 -0.067 0.000 1.267 80 P CA -0.226 62.841 63.100 -0.054 0.000 0.815 80 P CB 1.642 33.317 31.700 -0.041 0.000 0.989 81 A N 3.308 126.077 122.820 -0.085 0.000 2.311 81 A HA 0.552 4.875 4.320 0.006 0.000 0.334 81 A C 0.193 177.698 177.584 -0.132 0.000 1.139 81 A CA -0.895 51.073 52.037 -0.115 0.000 0.830 81 A CB 0.752 19.672 19.000 -0.134 0.000 1.234 81 A HN 0.485 nan 8.150 nan 0.000 0.483 82 R N -0.020 120.354 120.500 -0.209 0.000 2.543 82 R HA 0.443 4.787 4.340 0.006 0.000 0.277 82 R C -1.049 175.086 176.300 -0.275 0.000 1.074 82 R CA -0.036 55.897 56.100 -0.279 0.000 1.076 82 R CB 0.759 30.629 30.300 -0.717 0.000 0.993 82 R HN 0.422 nan 8.270 nan 0.000 0.459 83 V N 3.254 123.093 119.914 -0.124 0.000 2.656 83 V HA 0.344 4.468 4.120 0.006 0.000 0.307 83 V C -0.527 175.471 176.094 -0.160 0.000 1.051 83 V CA -0.797 61.389 62.300 -0.191 0.000 0.893 83 V CB 2.244 33.997 31.823 -0.116 0.000 0.999 83 V HN 0.420 nan 8.190 nan 0.000 0.426 84 V N 3.287 122.945 119.914 -0.425 0.000 2.444 84 V HA 0.861 4.984 4.120 0.006 0.000 0.294 84 V C 0.441 176.335 176.094 -0.335 0.000 1.022 84 V CA -0.161 61.891 62.300 -0.414 0.000 0.850 84 V CB 1.690 33.056 31.823 -0.761 0.000 0.992 84 V HN 1.010 nan 8.190 nan 0.000 0.426 85 G N 2.618 111.341 108.800 -0.129 0.000 2.524 85 G HA2 0.661 4.624 3.960 0.006 0.000 0.310 85 G HA3 0.661 4.624 3.960 0.006 0.000 0.310 85 G C -1.734 173.211 174.900 0.075 0.000 1.279 85 G CA -0.701 44.407 45.100 0.012 0.000 0.974 85 G HN 0.626 nan 8.290 nan 0.000 0.484 86 V N 1.528 121.528 119.914 0.144 0.000 2.588 86 V HA 0.670 4.794 4.120 0.006 0.000 0.304 86 V C 0.781 176.904 176.094 0.047 0.000 1.042 86 V CA 0.866 63.192 62.300 0.043 0.000 0.877 86 V CB 1.119 32.863 31.823 -0.131 0.000 0.996 86 V HN 1.444 nan 8.190 nan 0.000 0.425 87 S N 4.779 120.508 115.700 0.048 0.000 4.112 87 S HA -0.416 4.057 4.470 0.006 0.000 0.602 87 S C 1.333 176.009 174.600 0.127 0.000 1.939 87 S CA 1.912 60.164 58.200 0.087 0.000 4.230 87 S CB -1.585 61.678 63.200 0.104 0.000 0.245 87 S HN 1.164 nan 8.310 nan 0.000 0.530 88 M N 1.726 121.408 119.600 0.137 0.000 2.108 88 M HA -0.180 4.304 4.480 0.006 0.000 0.257 88 M C 2.026 178.452 176.300 0.210 0.000 1.071 88 M CA 2.608 58.027 55.300 0.199 0.000 1.093 88 M CB -1.054 31.654 32.600 0.180 0.000 1.345 88 M HN 0.711 nan 8.290 nan 0.000 0.403 89 G N -0.801 108.089 108.800 0.151 0.000 2.422 89 G HA2 -0.146 3.817 3.960 0.006 0.000 0.218 89 G HA3 -0.146 3.817 3.960 0.006 0.000 0.218 89 G C 1.459 176.420 174.900 0.102 0.000 1.146 89 G CA 0.936 46.117 45.100 0.136 0.000 0.769 89 G HN 0.657 nan 8.290 nan 0.000 0.547 90 A N 0.167 123.045 122.820 0.097 0.000 1.930 90 A HA 0.144 4.468 4.320 0.006 0.000 0.217 90 A C 2.121 179.757 177.584 0.086 0.000 1.175 90 A CA 1.392 53.460 52.037 0.052 0.000 0.627 90 A CB -0.453 18.567 19.000 0.033 0.000 0.815 90 A HN 0.364 nan 8.150 nan 0.000 0.443 91 F N 0.719 120.678 119.950 0.015 0.000 2.113 91 F HA -0.090 4.440 4.527 0.005 0.000 0.297 91 F C 1.894 177.719 175.800 0.042 0.000 1.103 91 F CA 1.327 59.350 58.000 0.039 0.000 1.248 91 F CB -0.342 38.701 39.000 0.071 0.000 0.999 91 F HN 0.167 nan 8.300 nan 0.000 0.475 92 I N 0.376 120.940 120.570 -0.009 0.000 2.151 92 I HA -0.363 3.811 4.170 0.006 0.000 0.243 92 I C 2.699 178.748 176.117 -0.115 0.000 1.080 92 I CA 1.424 62.676 61.300 -0.080 0.000 1.339 92 I CB -1.022 37.016 38.000 0.063 0.000 1.039 92 I HN 0.227 nan 8.210 nan 0.000 0.409 93 A N 0.037 122.812 122.820 -0.074 0.000 1.883 93 A HA -0.285 4.039 4.320 0.006 0.000 0.217 93 A C 2.269 179.750 177.584 -0.171 0.000 1.186 93 A CA 1.786 53.764 52.037 -0.097 0.000 0.624 93 A CB -0.708 18.243 19.000 -0.082 0.000 0.822 93 A HN 0.471 nan 8.150 nan 0.000 0.444 94 Q N -0.764 118.891 119.800 -0.242 0.000 2.061 94 Q HA -0.192 4.151 4.340 0.006 0.000 0.204 94 Q C 1.990 177.789 176.000 -0.336 0.000 0.984 94 Q CA 1.604 57.160 55.803 -0.411 0.000 0.846 94 Q CB -0.150 28.256 28.738 -0.552 0.000 0.902 94 Q HN 0.594 nan 8.270 nan 0.000 0.421 95 E N 0.330 120.336 120.200 -0.323 0.000 2.204 95 E HA -0.141 4.212 4.350 0.006 0.000 0.194 95 E C 1.938 178.459 176.600 -0.131 0.000 0.989 95 E CA 0.482 56.748 56.400 -0.224 0.000 0.824 95 E CB -0.104 29.360 29.700 -0.393 0.000 0.756 95 E HN 0.217 nan 8.360 nan 0.000 0.477 96 L N 0.443 121.586 121.223 -0.133 0.000 2.056 96 L HA -0.070 4.274 4.340 0.006 0.000 0.207 96 L C 2.229 179.055 176.870 -0.073 0.000 1.078 96 L CA 1.536 56.325 54.840 -0.086 0.000 0.749 96 L CB -0.367 41.646 42.059 -0.077 0.000 0.901 96 L HN 0.053 nan 8.230 nan 0.000 0.433 97 M N -2.125 117.419 119.600 -0.093 0.000 2.229 97 M HA -0.162 4.321 4.480 0.006 0.000 0.264 97 M C 2.050 178.327 176.300 -0.039 0.000 1.063 97 M CA 1.048 56.305 55.300 -0.071 0.000 1.114 97 M CB -0.287 32.256 32.600 -0.095 0.000 1.387 97 M HN 0.136 nan 8.290 nan 0.000 0.420 98 V N 0.154 120.053 119.914 -0.026 0.000 2.261 98 V HA -0.210 3.913 4.120 0.006 0.000 0.246 98 V C 2.289 178.388 176.094 0.010 0.000 1.047 98 V CA 2.066 64.382 62.300 0.027 0.000 1.015 98 V CB -0.698 31.176 31.823 0.086 0.000 0.642 98 V HN 0.489 nan 8.190 nan 0.000 0.446 99 V N -2.413 117.496 119.914 -0.008 0.000 3.174 99 V HA 0.506 4.629 4.120 0.006 0.000 0.254 99 V C 1.109 177.195 176.094 -0.014 0.000 1.120 99 V CA 0.895 63.191 62.300 -0.007 0.000 1.114 99 V CB -0.065 31.751 31.823 -0.010 0.000 0.756 99 V HN 0.410 nan 8.190 nan 0.000 0.467 100 A N 0.930 123.736 122.820 -0.023 0.000 3.410 100 A HA 0.629 4.952 4.320 0.006 0.000 0.276 100 A C -1.445 176.122 177.584 -0.029 0.000 0.995 100 A CA -0.696 51.325 52.037 -0.026 0.000 0.934 100 A CB 0.253 19.233 19.000 -0.033 0.000 1.191 100 A HN 0.309 nan 8.150 nan 0.000 0.511 101 P HA -0.203 nan 4.420 nan 0.000 0.223 101 P C 1.116 178.403 177.300 -0.022 0.000 1.144 101 P CA 1.306 64.394 63.100 -0.021 0.000 0.783 101 P CB 0.227 31.921 31.700 -0.010 0.000 0.771 102 E N 0.599 120.785 120.200 -0.023 0.000 2.347 102 E HA -0.088 4.266 4.350 0.006 0.000 0.196 102 E C 1.657 178.237 176.600 -0.033 0.000 1.008 102 E CA 0.639 57.024 56.400 -0.024 0.000 0.852 102 E CB -0.948 28.738 29.700 -0.022 0.000 0.783 102 E HN 0.334 nan 8.360 nan 0.000 0.505 103 L N 0.903 122.101 121.223 -0.040 0.000 2.591 103 L HA 0.186 4.529 4.340 0.006 0.000 0.228 103 L C 0.241 177.078 176.870 -0.056 0.000 1.133 103 L CA -0.058 54.750 54.840 -0.053 0.000 0.880 103 L CB 0.566 42.588 42.059 -0.062 0.000 1.033 103 L HN -0.128 nan 8.230 nan 0.000 0.450 104 V N -0.653 119.235 119.914 -0.044 0.000 2.525 104 V HA 0.133 4.257 4.120 0.006 0.000 0.299 104 V C 0.816 176.898 176.094 -0.019 0.000 1.034 104 V CA -0.112 62.163 62.300 -0.040 0.000 0.863 104 V CB 1.913 33.712 31.823 -0.040 0.000 0.999 104 V HN 0.207 nan 8.190 nan 0.000 0.423 105 S N 2.849 118.539 115.700 -0.017 0.000 2.406 105 S HA 0.141 4.614 4.470 0.006 0.000 0.224 105 S C 0.725 175.355 174.600 0.049 0.000 1.030 105 S CA 0.546 58.748 58.200 0.003 0.000 0.958 105 S CB 0.150 63.341 63.200 -0.015 0.000 0.811 105 S HN 1.182 nan 8.310 nan 0.000 0.489 106 S N -0.436 115.325 115.700 0.102 0.000 2.587 106 S HA 0.813 5.286 4.470 0.006 0.000 0.269 106 S C -1.159 173.637 174.600 0.327 0.000 1.154 106 S CA -0.504 57.839 58.200 0.238 0.000 0.824 106 S CB 1.202 64.578 63.200 0.292 0.000 1.118 106 S HN 1.216 nan 8.310 nan 0.000 0.462 107 A N 0.591 123.612 122.820 0.336 0.000 2.572 107 A HA 0.821 5.144 4.320 0.006 0.000 0.295 107 A C -1.369 176.210 177.584 -0.008 0.000 1.072 107 A CA -0.794 51.353 52.037 0.184 0.000 0.691 107 A CB 1.659 20.673 19.000 0.023 0.000 1.291 107 A HN 1.356 nan 8.150 nan 0.000 0.404 108 V N 1.628 121.487 119.914 -0.091 0.000 2.459 108 V HA 0.526 4.649 4.120 0.006 0.000 0.295 108 V C -0.601 175.384 176.094 -0.182 0.000 1.029 108 V CA -0.297 61.835 62.300 -0.281 0.000 0.874 108 V CB 1.278 32.923 31.823 -0.297 0.000 0.985 108 V HN 0.682 nan 8.190 nan 0.000 0.438 109 L N 5.602 126.704 121.223 -0.202 0.000 2.342 109 L HA 0.597 4.941 4.340 0.006 0.000 0.276 109 L C -0.368 176.405 176.870 -0.163 0.000 0.997 109 L CA -0.234 54.522 54.840 -0.141 0.000 0.838 109 L CB 1.500 43.482 42.059 -0.128 0.000 1.224 109 L HN 0.497 nan 8.230 nan 0.000 0.416 110 M N 2.997 122.520 119.600 -0.129 0.000 2.300 110 M HA 0.502 4.986 4.480 0.006 0.000 0.348 110 M C 0.706 176.887 176.300 -0.199 0.000 1.151 110 M CA -0.486 54.679 55.300 -0.224 0.000 1.046 110 M CB 1.776 34.344 32.600 -0.055 0.000 1.647 110 M HN 0.759 nan 8.290 nan 0.000 0.451 111 A N 1.767 124.376 122.820 -0.352 0.000 2.519 111 A HA -0.129 4.194 4.320 0.006 0.000 0.297 111 A C 0.089 177.656 177.584 -0.029 0.000 1.472 111 A CA 1.187 53.143 52.037 -0.135 0.000 0.739 111 A CB -1.937 17.100 19.000 0.061 0.000 1.096 111 A HN 0.874 nan 8.150 nan 0.000 0.414 112 T N -0.664 113.855 114.554 -0.059 0.000 2.910 112 T HA 0.883 5.237 4.350 0.006 0.000 0.287 112 T C -0.123 174.558 174.700 -0.031 0.000 1.050 112 T CA 0.039 62.132 62.100 -0.012 0.000 1.011 112 T CB 0.814 69.686 68.868 0.008 0.000 1.195 112 T HN 1.470 nan 8.240 nan 0.000 0.540 113 R N -0.619 119.886 120.500 0.010 0.000 2.734 113 R HA 0.661 5.005 4.340 0.006 0.000 0.271 113 R C 0.038 176.401 176.300 0.104 0.000 1.021 113 R CA -1.056 55.034 56.100 -0.017 0.000 0.893 113 R CB 0.818 31.059 30.300 -0.098 0.000 1.244 113 R HN 0.692 nan 8.270 nan 0.000 0.464 114 G N 0.587 109.447 108.800 0.100 0.000 3.441 114 G HA2 0.226 4.190 3.960 0.006 0.000 0.263 114 G HA3 0.226 4.190 3.960 0.006 0.000 0.263 114 G C -0.192 174.718 174.900 0.017 0.000 1.014 114 G CA -0.277 44.934 45.100 0.186 0.000 0.833 114 G HN 0.651 nan 8.290 nan 0.000 0.514 115 R N -1.615 118.867 120.500 -0.031 0.000 2.766 115 R HA 0.538 4.881 4.340 0.006 0.000 0.270 115 R C -1.555 174.698 176.300 -0.079 0.000 1.035 115 R CA -1.077 54.989 56.100 -0.056 0.000 0.911 115 R CB 0.603 30.880 30.300 -0.040 0.000 1.243 115 R HN -0.016 nan 8.270 nan 0.000 0.460 116 L N 3.378 124.563 121.223 -0.064 0.000 2.422 116 L HA 0.210 4.553 4.340 0.006 0.000 0.256 116 L C -0.523 176.331 176.870 -0.027 0.000 1.202 116 L CA -0.185 54.621 54.840 -0.057 0.000 1.119 116 L CB -0.526 41.507 42.059 -0.045 0.000 1.383 116 L HN 0.672 nan 8.230 nan 0.000 0.411 117 D N 1.284 121.669 120.400 -0.025 0.000 2.414 117 D HA 0.059 4.702 4.640 0.006 0.000 0.251 117 D C 0.668 176.982 176.300 0.024 0.000 1.252 117 D CA -0.579 53.426 54.000 0.007 0.000 0.999 117 D CB 0.788 41.595 40.800 0.010 0.000 1.093 117 D HN 0.193 nan 8.370 nan 0.000 0.515 118 R N 0.071 120.597 120.500 0.043 0.000 2.075 118 R HA -0.079 4.265 4.340 0.006 0.000 0.232 118 R C 2.112 178.469 176.300 0.096 0.000 1.126 118 R CA 1.489 57.616 56.100 0.046 0.000 0.963 118 R CB -1.232 29.086 30.300 0.029 0.000 0.858 118 R HN 0.681 nan 8.270 nan 0.000 0.435 119 A N 1.235 124.118 122.820 0.105 0.000 1.940 119 A HA -0.230 4.093 4.320 0.006 0.000 0.219 119 A C 2.265 179.933 177.584 0.141 0.000 1.176 119 A CA 1.860 53.978 52.037 0.135 0.000 0.631 119 A CB -0.389 18.650 19.000 0.064 0.000 0.814 119 A HN 0.186 nan 8.150 nan 0.000 0.446 120 R N -0.146 120.397 120.500 0.071 0.000 2.075 120 R HA -0.091 4.252 4.340 0.006 0.000 0.232 120 R C 2.206 178.606 176.300 0.166 0.000 1.126 120 R CA 1.982 58.129 56.100 0.078 0.000 0.963 120 R CB -0.620 29.672 30.300 -0.012 0.000 0.858 120 R HN 0.663 nan 8.270 nan 0.000 0.435 121 Q N -0.981 118.892 119.800 0.123 0.000 2.096 121 Q HA -0.173 4.171 4.340 0.006 0.000 0.204 121 Q C 1.731 177.859 176.000 0.214 0.000 0.982 121 Q CA 1.572 57.446 55.803 0.118 0.000 0.850 121 Q CB -0.277 28.495 28.738 0.056 0.000 0.901 121 Q HN 0.273 nan 8.270 nan 0.000 0.422 122 F N 0.096 120.083 119.950 0.062 0.000 2.206 122 F HA -0.141 4.390 4.527 0.005 0.000 0.298 122 F C 1.866 177.714 175.800 0.080 0.000 1.090 122 F CA 0.593 58.627 58.000 0.056 0.000 1.323 122 F CB -0.593 38.441 39.000 0.056 0.000 1.028 122 F HN 0.031 nan 8.300 nan 0.000 0.492 123 F N 1.409 121.420 119.950 0.102 0.000 2.075 123 F HA -0.238 4.293 4.527 0.006 0.000 0.297 123 F C 2.206 178.001 175.800 -0.007 0.000 1.113 123 F CA 1.896 59.878 58.000 -0.030 0.000 1.218 123 F CB -0.768 38.197 39.000 -0.058 0.000 0.984 123 F HN -0.123 nan 8.300 nan 0.000 0.472 124 N N 1.005 119.771 118.700 0.110 0.000 2.061 124 N HA -0.214 4.529 4.740 0.006 0.000 0.193 124 N C 1.802 177.268 175.510 -0.074 0.000 1.030 124 N CA 1.874 54.908 53.050 -0.027 0.000 0.856 124 N CB -0.489 38.028 38.487 0.050 0.000 1.023 124 N HN 0.395 nan 8.380 nan 0.000 0.424 125 K N 0.508 120.920 120.400 0.021 0.000 2.025 125 K HA 0.038 4.362 4.320 0.006 0.000 0.207 125 K C 2.126 178.721 176.600 -0.008 0.000 1.049 125 K CA 1.159 57.468 56.287 0.036 0.000 0.933 125 K CB -0.178 32.395 32.500 0.120 0.000 0.714 125 K HN 0.143 nan 8.250 nan 0.000 0.438 126 A N 1.913 124.710 122.820 -0.039 0.000 1.877 126 A HA -0.194 4.130 4.320 0.006 0.000 0.216 126 A C 2.007 179.489 177.584 -0.170 0.000 1.186 126 A CA 1.496 53.466 52.037 -0.111 0.000 0.620 126 A CB -0.336 18.535 19.000 -0.214 0.000 0.822 126 A HN 0.187 nan 8.150 nan 0.000 0.443 127 E N -0.017 119.992 120.200 -0.319 0.000 2.051 127 E HA -0.160 4.194 4.350 0.006 0.000 0.192 127 E C 2.355 178.863 176.600 -0.153 0.000 0.991 127 E CA 1.311 57.514 56.400 -0.329 0.000 0.799 127 E CB -0.700 28.616 29.700 -0.640 0.000 0.748 127 E HN 0.573 nan 8.360 nan 0.000 0.449 128 A N 1.290 124.035 122.820 -0.125 0.000 1.933 128 A HA -0.229 4.094 4.320 0.006 0.000 0.218 128 A C 2.123 179.729 177.584 0.037 0.000 1.175 128 A CA 1.731 53.752 52.037 -0.027 0.000 0.628 128 A CB -0.436 18.547 19.000 -0.027 0.000 0.814 128 A HN 0.274 nan 8.150 nan 0.000 0.444 129 E N -0.752 119.447 120.200 -0.001 0.000 2.047 129 E HA -0.163 4.191 4.350 0.006 0.000 0.191 129 E C 1.924 178.529 176.600 0.008 0.000 0.987 129 E CA 1.066 57.471 56.400 0.008 0.000 0.799 129 E CB -0.175 29.525 29.700 -0.001 0.000 0.752 129 E HN 0.426 nan 8.360 nan 0.000 0.449 130 L N 0.586 121.807 121.223 -0.004 0.000 2.013 130 L HA -0.239 4.105 4.340 0.006 0.000 0.212 130 L C 2.239 179.131 176.870 0.037 0.000 1.073 130 L CA 1.932 56.773 54.840 0.001 0.000 0.753 130 L CB -0.870 41.179 42.059 -0.016 0.000 0.890 130 L HN 0.278 nan 8.230 nan 0.000 0.432 131 Y N 0.299 120.563 120.300 -0.061 0.000 2.145 131 Y HA -0.247 4.307 4.550 0.006 0.000 0.286 131 Y C 2.287 178.166 175.900 -0.035 0.000 1.145 131 Y CA 2.143 60.216 58.100 -0.046 0.000 1.148 131 Y CB -0.357 38.073 38.460 -0.050 0.000 0.981 131 Y HN 0.314 nan 8.280 nan 0.000 0.507 132 D N -0.822 119.584 120.400 0.009 0.000 2.178 132 D HA -0.146 4.498 4.640 0.006 0.000 0.202 132 D C 2.396 178.631 176.300 -0.108 0.000 0.974 132 D CA 1.489 55.445 54.000 -0.074 0.000 0.841 132 D CB -0.501 40.308 40.800 0.015 0.000 0.953 132 D HN 0.464 nan 8.370 nan 0.000 0.478 133 S N -0.357 115.297 115.700 -0.076 0.000 2.474 133 S HA 0.030 4.503 4.470 0.006 0.000 0.235 133 S C 1.903 176.443 174.600 -0.100 0.000 0.997 133 S CA 1.134 59.291 58.200 -0.073 0.000 0.949 133 S CB -0.362 62.809 63.200 -0.048 0.000 0.766 133 S HN 0.315 nan 8.310 nan 0.000 0.517 134 G N 0.353 109.062 108.800 -0.152 0.000 2.180 134 G HA2 -0.264 3.699 3.960 0.006 0.000 0.263 134 G HA3 -0.264 3.699 3.960 0.006 0.000 0.263 134 G C 0.163 175.009 174.900 -0.089 0.000 0.989 134 G CA 0.371 45.381 45.100 -0.149 0.000 0.692 134 G HN 0.727 nan 8.290 nan 0.000 0.526 135 V N 1.954 121.827 119.914 -0.068 0.000 2.572 135 V HA 0.257 4.380 4.120 0.006 0.000 0.291 135 V C 0.631 176.705 176.094 -0.034 0.000 1.039 135 V CA 0.071 62.342 62.300 -0.049 0.000 1.055 135 V CB 1.426 33.221 31.823 -0.047 0.000 0.969 135 V HN 0.467 nan 8.190 nan 0.000 0.482 136 Q N 5.673 125.456 119.800 -0.028 0.000 2.303 136 Q HA 0.443 4.786 4.340 0.006 0.000 0.257 136 Q C -0.727 175.269 176.000 -0.006 0.000 0.941 136 Q CA -0.538 55.259 55.803 -0.009 0.000 0.931 136 Q CB 1.721 30.456 28.738 -0.005 0.000 1.215 136 Q HN 0.580 nan 8.270 nan 0.000 0.437 137 L N 4.565 125.798 121.223 0.018 0.000 2.462 137 L HA 0.163 4.506 4.340 0.006 0.000 0.272 137 L C -1.838 175.067 176.870 0.059 0.000 1.166 137 L CA -1.665 53.203 54.840 0.047 0.000 0.880 137 L CB -0.259 41.877 42.059 0.129 0.000 1.142 137 L HN 0.251 nan 8.230 nan 0.000 0.473 138 P HA 0.009 nan 4.420 nan 0.000 0.266 138 P C -1.907 175.454 177.300 0.102 0.000 1.193 138 P CA -1.016 62.122 63.100 0.064 0.000 0.770 138 P CB -0.046 31.686 31.700 0.054 0.000 0.836 139 P HA -0.208 nan 4.420 nan 0.000 0.213 139 P C 1.110 178.464 177.300 0.089 0.000 1.170 139 P CA 2.091 65.237 63.100 0.076 0.000 0.902 139 P CB -0.663 31.077 31.700 0.067 0.000 0.789 140 T N -1.356 113.256 114.554 0.098 0.000 2.759 140 T HA -0.225 4.129 4.350 0.006 0.000 0.269 140 T C 1.827 176.583 174.700 0.094 0.000 1.042 140 T CA 1.423 63.582 62.100 0.098 0.000 1.140 140 T CB -1.242 67.681 68.868 0.091 0.000 0.864 140 T HN 0.083 nan 8.240 nan 0.000 0.455 141 Y N 1.784 122.097 120.300 0.022 0.000 2.200 141 Y HA -0.130 4.423 4.550 0.006 0.000 0.290 141 Y C 2.303 178.200 175.900 -0.006 0.000 1.137 141 Y CA 1.574 59.680 58.100 0.010 0.000 1.163 141 Y CB -0.418 38.044 38.460 0.002 0.000 0.988 141 Y HN 0.194 nan 8.280 nan 0.000 0.518 142 D N -0.272 120.184 120.400 0.093 0.000 2.092 142 D HA -0.252 4.391 4.640 0.006 0.000 0.193 142 D C 2.256 178.474 176.300 -0.137 0.000 0.994 142 D CA 1.853 55.843 54.000 -0.016 0.000 0.828 142 D CB -0.420 40.389 40.800 0.015 0.000 0.963 142 D HN 0.403 nan 8.370 nan 0.000 0.450 143 A N 0.523 123.295 122.820 -0.080 0.000 1.917 143 A HA -0.259 4.064 4.320 0.006 0.000 0.219 143 A C 2.271 179.851 177.584 -0.007 0.000 1.182 143 A CA 2.004 54.008 52.037 -0.055 0.000 0.633 143 A CB -0.810 18.318 19.000 0.214 0.000 0.819 143 A HN 0.309 nan 8.150 nan 0.000 0.448 144 R N -0.347 120.119 120.500 -0.056 0.000 2.081 144 R HA -0.105 4.239 4.340 0.006 0.000 0.235 144 R C 2.282 178.486 176.300 -0.160 0.000 1.131 144 R CA 1.564 57.608 56.100 -0.092 0.000 0.960 144 R CB -0.476 29.711 30.300 -0.188 0.000 0.856 144 R HN 0.424 nan 8.270 nan 0.000 0.436 145 A N 1.260 123.908 122.820 -0.288 0.000 1.902 145 A HA -0.155 4.168 4.320 0.006 0.000 0.217 145 A C 2.216 179.711 177.584 -0.147 0.000 1.181 145 A CA 1.418 53.318 52.037 -0.230 0.000 0.623 145 A CB -0.428 18.429 19.000 -0.237 0.000 0.818 145 A HN 0.391 nan 8.150 nan 0.000 0.443 146 R N -1.054 119.324 120.500 -0.203 0.000 2.081 146 R HA -0.042 4.301 4.340 0.006 0.000 0.235 146 R C 2.118 178.435 176.300 0.028 0.000 1.131 146 R CA 1.335 57.291 56.100 -0.241 0.000 0.960 146 R CB -0.525 29.342 30.300 -0.722 0.000 0.856 146 R HN 0.498 nan 8.270 nan 0.000 0.436 147 L N 0.731 122.072 121.223 0.196 0.000 2.012 147 L HA -0.211 4.132 4.340 0.006 0.000 0.210 147 L C 2.204 179.213 176.870 0.232 0.000 1.073 147 L CA 1.482 56.546 54.840 0.374 0.000 0.748 147 L CB -0.169 42.045 42.059 0.257 0.000 0.891 147 L HN 0.191 nan 8.230 nan 0.000 0.431 148 L N -1.223 120.046 121.223 0.076 0.000 2.141 148 L HA -0.191 4.153 4.340 0.006 0.000 0.209 148 L C 2.286 179.154 176.870 -0.004 0.000 1.094 148 L CA 1.118 55.975 54.840 0.027 0.000 0.763 148 L CB -0.299 41.746 42.059 -0.024 0.000 0.908 148 L HN 0.302 nan 8.230 nan 0.000 0.437 149 E N -0.587 119.590 120.200 -0.037 0.000 2.385 149 E HA -0.057 4.296 4.350 0.006 0.000 0.194 149 E C 1.256 177.770 176.600 -0.143 0.000 1.013 149 E CA 0.270 56.618 56.400 -0.086 0.000 0.866 149 E CB 0.313 29.959 29.700 -0.090 0.000 0.832 149 E HN 0.453 nan 8.360 nan 0.000 0.500 150 N N -0.736 117.832 118.700 -0.219 0.000 2.273 150 N HA 0.081 4.825 4.740 0.006 0.000 0.192 150 N C -0.447 174.486 175.510 -0.961 0.000 1.132 150 N CA 0.290 52.992 53.050 -0.580 0.000 0.887 150 N CB 0.745 38.755 38.487 -0.795 0.000 1.048 150 N HN -0.054 nan 8.380 nan 0.000 0.490 151 F N 0.932 120.758 119.950 -0.208 0.000 2.556 151 F HA 0.363 4.893 4.527 0.005 0.000 0.327 151 F C 1.071 176.790 175.800 -0.135 0.000 1.059 151 F CA -1.192 56.662 58.000 -0.244 0.000 0.953 151 F CB 1.108 39.924 39.000 -0.307 0.000 1.227 151 F HN -0.236 nan 8.300 nan 0.000 0.478 152 S N 1.110 116.865 115.700 0.093 0.000 2.614 152 S HA 0.326 4.799 4.470 0.006 0.000 0.265 152 S C 1.179 175.823 174.600 0.074 0.000 1.303 152 S CA -0.712 57.522 58.200 0.056 0.000 1.000 152 S CB 0.940 64.165 63.200 0.041 0.000 0.935 152 S HN 0.711 nan 8.310 nan 0.000 0.551 153 R N 1.089 121.621 120.500 0.053 0.000 2.133 153 R HA -0.212 4.132 4.340 0.006 0.000 0.245 153 R C 2.301 178.629 176.300 0.047 0.000 1.137 153 R CA 2.120 58.248 56.100 0.047 0.000 0.947 153 R CB -0.611 29.712 30.300 0.038 0.000 0.865 153 R HN 0.817 nan 8.270 nan 0.000 0.437 154 K N 0.179 120.607 120.400 0.048 0.000 2.147 154 K HA -0.105 4.218 4.320 0.006 0.000 0.205 154 K C 1.798 178.429 176.600 0.052 0.000 1.049 154 K CA 1.645 57.959 56.287 0.044 0.000 0.936 154 K CB 0.055 32.581 32.500 0.043 0.000 0.722 154 K HN 0.057 nan 8.250 nan 0.000 0.446 155 T N 1.132 115.730 114.554 0.072 0.000 2.904 155 T HA 0.014 4.367 4.350 0.006 0.000 0.267 155 T C 1.534 176.266 174.700 0.052 0.000 1.059 155 T CA 0.927 63.078 62.100 0.086 0.000 1.137 155 T CB -0.000 68.944 68.868 0.128 0.000 0.879 155 T HN 0.167 nan 8.240 nan 0.000 0.467 156 L N 1.241 122.491 121.223 0.046 0.000 2.217 156 L HA 0.013 4.356 4.340 0.006 0.000 0.211 156 L C 2.021 178.903 176.870 0.020 0.000 1.107 156 L CA 0.631 55.488 54.840 0.030 0.000 0.783 156 L CB -0.566 41.516 42.059 0.038 0.000 0.919 156 L HN 0.129 nan 8.230 nan 0.000 0.442 157 N N -0.375 118.338 118.700 0.022 0.000 2.550 157 N HA -0.097 4.646 4.740 0.006 0.000 0.186 157 N C 0.322 175.835 175.510 0.006 0.000 1.110 157 N CA 0.679 53.738 53.050 0.014 0.000 0.912 157 N CB -0.307 38.190 38.487 0.017 0.000 0.968 157 N HN 0.273 nan 8.380 nan 0.000 0.448 158 D N 0.552 120.954 120.400 0.004 0.000 2.477 158 D HA 0.130 4.773 4.640 0.006 0.000 0.239 158 D C 0.017 176.298 176.300 -0.033 0.000 1.102 158 D CA -0.517 53.477 54.000 -0.011 0.000 0.901 158 D CB 0.620 41.417 40.800 -0.005 0.000 1.026 158 D HN -0.222 nan 8.370 nan 0.000 0.515 159 D N 2.072 122.452 120.400 -0.032 0.000 2.158 159 D HA -0.157 4.486 4.640 0.006 0.000 0.197 159 D C 2.018 178.276 176.300 -0.069 0.000 0.995 159 D CA 0.907 54.882 54.000 -0.041 0.000 0.846 159 D CB 0.343 41.125 40.800 -0.031 0.000 0.941 159 D HN 0.287 nan 8.370 nan 0.000 0.456 160 V N 0.818 120.684 119.914 -0.079 0.000 2.307 160 V HA -0.216 3.908 4.120 0.006 0.000 0.245 160 V C 2.427 178.411 176.094 -0.183 0.000 1.045 160 V CA 1.735 63.968 62.300 -0.113 0.000 1.024 160 V CB -0.812 30.951 31.823 -0.100 0.000 0.651 160 V HN 0.222 nan 8.190 nan 0.000 0.449 161 A N 0.081 122.788 122.820 -0.189 0.000 1.851 161 A HA -0.184 4.139 4.320 0.006 0.000 0.216 161 A C 2.401 179.757 177.584 -0.381 0.000 1.195 161 A CA 2.252 54.095 52.037 -0.323 0.000 0.622 161 A CB -0.927 17.989 19.000 -0.139 0.000 0.831 161 A HN 0.303 nan 8.150 nan 0.000 0.444 162 V N 0.162 119.988 119.914 -0.145 0.000 2.278 162 V HA -0.304 3.820 4.120 0.006 0.000 0.251 162 V C 2.816 178.816 176.094 -0.156 0.000 1.062 162 V CA 2.303 64.545 62.300 -0.096 0.000 1.038 162 V CB -1.681 30.114 31.823 -0.046 0.000 0.646 162 V HN 0.655 nan 8.190 nan 0.000 0.447 163 G N -0.236 108.472 108.800 -0.154 0.000 2.442 163 G HA2 -0.253 3.710 3.960 0.006 0.000 0.219 163 G HA3 -0.253 3.710 3.960 0.006 0.000 0.219 163 G C 1.205 175.973 174.900 -0.220 0.000 1.141 163 G CA 1.092 46.103 45.100 -0.147 0.000 0.763 163 G HN 0.576 nan 8.290 nan 0.000 0.554 164 D N 0.488 120.685 120.400 -0.340 0.000 2.097 164 D HA -0.114 4.530 4.640 0.006 0.000 0.197 164 D C 2.193 178.188 176.300 -0.509 0.000 0.984 164 D CA 0.739 54.467 54.000 -0.454 0.000 0.826 164 D CB -0.550 39.867 40.800 -0.638 0.000 0.973 164 D HN 0.636 nan 8.370 nan 0.000 0.460 165 W N 1.233 122.262 121.300 -0.451 0.000 2.350 165 W HA -0.070 4.592 4.660 0.004 0.000 0.289 165 W C 2.397 178.270 176.519 -1.077 0.000 1.215 165 W CA -0.012 56.864 57.345 -0.782 0.000 1.236 165 W CB -0.373 28.469 29.460 -1.030 0.000 1.130 165 W HN -0.063 nan 8.180 nan 0.000 0.541 166 I N -0.022 120.282 120.570 -0.444 0.000 2.233 166 I HA -0.232 3.941 4.170 0.006 0.000 0.243 166 I C 2.673 178.714 176.117 -0.126 0.000 1.093 166 I CA 1.171 62.312 61.300 -0.265 0.000 1.380 166 I CB -0.971 36.995 38.000 -0.056 0.000 1.067 166 I HN -0.059 nan 8.210 nan 0.000 0.413 167 A N 0.454 123.203 122.820 -0.118 0.000 1.892 167 A HA -0.319 4.004 4.320 0.006 0.000 0.218 167 A C 2.288 179.880 177.584 0.014 0.000 1.188 167 A CA 2.212 54.222 52.037 -0.045 0.000 0.631 167 A CB -0.705 18.254 19.000 -0.068 0.000 0.822 167 A HN 0.363 nan 8.150 nan 0.000 0.447 168 M N -1.208 118.367 119.600 -0.041 0.000 2.149 168 M HA -0.085 4.398 4.480 0.006 0.000 0.261 168 M C 1.565 178.082 176.300 0.363 0.000 1.064 168 M CA 1.365 56.766 55.300 0.169 0.000 1.102 168 M CB -0.837 31.879 32.600 0.193 0.000 1.369 168 M HN 0.387 nan 8.290 nan 0.000 0.408 169 F N -0.625 119.473 119.950 0.246 0.000 2.202 169 F HA -0.153 4.378 4.527 0.006 0.000 0.301 169 F C 2.512 178.419 175.800 0.179 0.000 1.082 169 F CA 1.274 59.398 58.000 0.207 0.000 1.313 169 F CB -1.806 37.277 39.000 0.139 0.000 1.024 169 F HN 0.156 nan 8.300 nan 0.000 0.495 170 S N -0.566 115.322 115.700 0.313 0.000 2.436 170 S HA -0.079 4.395 4.470 0.006 0.000 0.228 170 S C 1.929 176.615 174.600 0.143 0.000 1.014 170 S CA 0.750 59.063 58.200 0.188 0.000 0.950 170 S CB -0.282 62.991 63.200 0.122 0.000 0.784 170 S HN 0.347 nan 8.310 nan 0.000 0.504 171 M N -0.841 118.866 119.600 0.178 0.000 2.506 171 M HA 0.087 4.571 4.480 0.006 0.000 0.260 171 M C -0.260 175.968 176.300 -0.119 0.000 1.104 171 M CA 0.757 56.084 55.300 0.045 0.000 1.112 171 M CB 0.077 32.718 32.600 0.068 0.000 1.401 171 M HN 0.292 nan 8.290 nan 0.000 0.473 172 W N 1.922 123.296 121.300 0.123 0.000 1.817 172 W HA 0.319 4.983 4.660 0.006 0.000 0.289 172 W C -2.258 174.312 176.519 0.085 0.000 0.841 172 W CA -1.847 55.560 57.345 0.103 0.000 2.216 172 W CB -0.135 29.394 29.460 0.115 0.000 2.396 172 W HN -0.096 nan 8.180 nan 0.000 0.421 173 P HA 0.143 nan 4.420 nan 0.000 0.271 173 P C -0.155 177.212 177.300 0.111 0.000 1.216 173 P CA 0.385 63.558 63.100 0.122 0.000 0.776 173 P CB 1.703 33.445 31.700 0.070 0.000 0.881 174 I N 2.138 122.757 120.570 0.082 0.000 2.390 174 I HA 0.314 4.487 4.170 0.006 0.000 0.283 174 I C 0.643 176.792 176.117 0.053 0.000 1.016 174 I CA -0.800 60.541 61.300 0.068 0.000 1.151 174 I CB 1.169 39.196 38.000 0.044 0.000 1.293 174 I HN 0.364 nan 8.210 nan 0.000 0.458 175 K N 3.706 124.140 120.400 0.058 0.000 2.205 175 K HA 0.250 4.573 4.320 0.006 0.000 0.279 175 K C 0.168 176.809 176.600 0.068 0.000 1.027 175 K CA -0.186 56.135 56.287 0.057 0.000 0.932 175 K CB 1.162 33.694 32.500 0.054 0.000 1.032 175 K HN 0.532 nan 8.250 nan 0.000 0.466 176 S N 2.964 118.713 115.700 0.081 0.000 2.414 176 S HA 0.104 4.577 4.470 0.006 0.000 0.290 176 S C -0.449 174.244 174.600 0.155 0.000 1.160 176 S CA -0.469 57.805 58.200 0.123 0.000 1.069 176 S CB -0.337 62.953 63.200 0.150 0.000 1.012 176 S HN 0.670 nan 8.310 nan 0.000 0.510 177 T N 3.350 117.980 114.554 0.128 0.000 2.926 177 T HA 0.566 4.920 4.350 0.006 0.000 0.289 177 T C -2.358 172.398 174.700 0.092 0.000 1.054 177 T CA -1.904 60.271 62.100 0.126 0.000 1.015 177 T CB 1.230 70.152 68.868 0.090 0.000 1.167 177 T HN 0.147 nan 8.240 nan 0.000 0.526 178 P HA 0.039 nan 4.420 nan 0.000 0.217 178 P C 1.812 179.121 177.300 0.016 0.000 1.150 178 P CA 1.248 64.382 63.100 0.056 0.000 0.832 178 P CB -0.370 31.396 31.700 0.111 0.000 0.787 179 G N 0.101 108.968 108.800 0.112 0.000 2.446 179 G HA2 -0.263 3.700 3.960 0.006 0.000 0.217 179 G HA3 -0.263 3.700 3.960 0.006 0.000 0.217 179 G C 1.461 176.455 174.900 0.156 0.000 1.168 179 G CA 0.585 45.817 45.100 0.220 0.000 0.771 179 G HN 0.216 nan 8.290 nan 0.000 0.551 180 L N 0.557 121.815 121.223 0.057 0.000 2.083 180 L HA 0.061 4.405 4.340 0.006 0.000 0.209 180 L C 2.720 179.531 176.870 -0.098 0.000 1.083 180 L CA 1.961 56.809 54.840 0.014 0.000 0.752 180 L CB -0.446 41.617 42.059 0.007 0.000 0.899 180 L HN 0.207 nan 8.230 nan 0.000 0.433 181 R N -0.853 119.487 120.500 -0.266 0.000 2.066 181 R HA -0.168 4.175 4.340 0.006 0.000 0.232 181 R C 2.492 178.606 176.300 -0.311 0.000 1.131 181 R CA 2.078 57.891 56.100 -0.478 0.000 0.955 181 R CB -1.580 28.079 30.300 -1.069 0.000 0.851 181 R HN 0.583 nan 8.270 nan 0.000 0.432 182 C N 0.493 119.625 119.300 -0.280 0.000 2.435 182 C HA 0.041 4.505 4.460 0.006 0.000 0.279 182 C C 2.326 177.120 174.990 -0.327 0.000 1.321 182 C CA 0.699 59.472 59.018 -0.408 0.000 1.752 182 C CB -0.812 26.515 27.740 -0.688 0.000 1.959 182 C HN 0.574 nan 8.230 nan 0.000 0.500 183 Q N -0.208 119.558 119.800 -0.056 0.000 2.226 183 Q HA -0.177 4.166 4.340 0.006 0.000 0.204 183 Q C 2.021 178.055 176.000 0.057 0.000 0.975 183 Q CA 1.131 57.003 55.803 0.115 0.000 0.866 183 Q CB -0.279 28.579 28.738 0.199 0.000 0.915 183 Q HN 0.628 nan 8.270 nan 0.000 0.440 184 L N 1.273 122.487 121.223 -0.016 0.000 2.127 184 L HA -0.204 4.139 4.340 0.006 0.000 0.211 184 L C 1.209 178.080 176.870 0.002 0.000 1.089 184 L CA 1.814 56.653 54.840 -0.002 0.000 0.757 184 L CB -0.213 41.790 42.059 -0.093 0.000 0.899 184 L HN 0.105 nan 8.230 nan 0.000 0.434 185 D N -1.632 118.741 120.400 -0.045 0.000 2.323 185 D HA -0.002 4.641 4.640 0.006 0.000 0.209 185 D C 0.884 177.198 176.300 0.023 0.000 0.973 185 D CA 0.544 54.523 54.000 -0.035 0.000 0.874 185 D CB -0.291 40.455 40.800 -0.090 0.000 0.930 185 D HN 0.330 nan 8.370 nan 0.000 0.521 186 C N 2.207 121.551 119.300 0.073 0.000 3.025 186 C HA 0.703 5.167 4.460 0.006 0.000 0.547 186 C C 0.902 176.008 174.990 0.193 0.000 1.058 186 C CA -0.693 58.444 59.018 0.198 0.000 1.164 186 C CB -2.085 25.816 27.740 0.269 0.000 1.405 186 C HN 0.200 nan 8.230 nan 0.000 0.610 187 A N 2.390 125.222 122.820 0.020 0.000 2.593 187 A HA 0.895 5.218 4.320 0.006 0.000 0.290 187 A C -3.003 174.211 177.584 -0.616 0.000 1.126 187 A CA -1.302 50.490 52.037 -0.409 0.000 0.695 187 A CB 0.814 19.695 19.000 -0.199 0.000 1.290 187 A HN 0.248 nan 8.150 nan 0.000 0.414 188 P HA 0.164 nan 4.420 nan 0.000 0.268 188 P C -0.243 176.953 177.300 -0.172 0.000 1.204 188 P CA 0.346 63.148 63.100 -0.497 0.000 0.768 188 P CB 0.474 31.938 31.700 -0.393 0.000 0.842 189 Q N 0.483 120.261 119.800 -0.035 0.000 2.246 189 Q HA 0.124 4.467 4.340 0.006 0.000 0.222 189 Q C 0.614 176.610 176.000 -0.008 0.000 0.851 189 Q CA 0.447 56.241 55.803 -0.016 0.000 0.945 189 Q CB 0.437 29.183 28.738 0.013 0.000 1.122 189 Q HN 0.580 nan 8.270 nan 0.000 0.508 190 T N -1.999 112.555 114.554 -0.001 0.000 2.716 190 T HA 0.309 4.663 4.350 0.006 0.000 0.286 190 T C -0.597 174.087 174.700 -0.027 0.000 1.052 190 T CA -0.876 61.219 62.100 -0.008 0.000 1.024 190 T CB 1.282 70.151 68.868 0.002 0.000 1.349 190 T HN -0.128 nan 8.240 nan 0.000 0.525 191 N N 0.670 119.346 118.700 -0.039 0.000 2.402 191 N HA 0.246 4.990 4.740 0.006 0.000 0.252 191 N C 0.693 176.133 175.510 -0.116 0.000 1.118 191 N CA -0.512 52.498 53.050 -0.066 0.000 0.945 191 N CB 0.369 38.824 38.487 -0.053 0.000 1.147 191 N HN 0.430 nan 8.380 nan 0.000 0.495 192 R N 3.430 123.814 120.500 -0.194 0.000 2.334 192 R HA 0.174 4.517 4.340 0.006 0.000 0.216 192 R C 1.476 177.334 176.300 -0.738 0.000 0.905 192 R CA -0.089 55.757 56.100 -0.424 0.000 1.064 192 R CB -0.215 29.827 30.300 -0.431 0.000 1.046 192 R HN 0.592 nan 8.270 nan 0.000 0.508 193 L N 1.124 122.094 121.223 -0.421 0.000 2.021 193 L HA -0.178 4.165 4.340 0.006 0.000 0.215 193 L C -0.579 176.182 176.870 -0.182 0.000 1.074 193 L CA 1.891 56.569 54.840 -0.270 0.000 0.760 193 L CB -1.718 40.289 42.059 -0.086 0.000 0.889 193 L HN 0.064 nan 8.230 nan 0.000 0.433 194 P HA -0.144 nan 4.420 nan 0.000 0.217 194 P C 1.465 178.735 177.300 -0.050 0.000 1.150 194 P CA 1.688 64.747 63.100 -0.068 0.000 0.832 194 P CB -0.000 31.667 31.700 -0.055 0.000 0.787 195 A N -1.578 121.181 122.820 -0.103 0.000 2.015 195 A HA -0.194 4.129 4.320 0.006 0.000 0.219 195 A C 1.649 179.315 177.584 0.137 0.000 1.163 195 A CA 1.293 53.321 52.037 -0.016 0.000 0.646 195 A CB -1.632 17.352 19.000 -0.027 0.000 0.806 195 A HN 0.131 nan 8.150 nan 0.000 0.448 196 Y N -0.236 120.074 120.300 0.017 0.000 2.395 196 Y HA 0.022 4.575 4.550 0.005 0.000 0.293 196 Y C 2.285 178.191 175.900 0.009 0.000 1.123 196 Y CA 0.317 58.424 58.100 0.012 0.000 1.227 196 Y CB -0.724 37.747 38.460 0.018 0.000 1.012 196 Y HN 0.288 nan 8.280 nan 0.000 0.552 197 R N 0.430 121.016 120.500 0.143 0.000 2.211 197 R HA -0.200 4.143 4.340 0.006 0.000 0.240 197 R C 0.873 177.214 176.300 0.069 0.000 1.144 197 R CA 1.590 57.740 56.100 0.083 0.000 0.992 197 R CB -0.486 29.842 30.300 0.046 0.000 0.869 197 R HN 0.496 nan 8.270 nan 0.000 0.462 198 N N -0.103 118.643 118.700 0.076 0.000 2.322 198 N HA 0.110 4.853 4.740 0.006 0.000 0.194 198 N C -0.361 175.180 175.510 0.051 0.000 1.126 198 N CA -0.010 53.073 53.050 0.055 0.000 0.845 198 N CB 0.436 38.951 38.487 0.047 0.000 0.976 198 N HN 0.067 nan 8.380 nan 0.000 0.475 199 I N 0.944 121.550 120.570 0.059 0.000 2.312 199 I HA 0.147 4.320 4.170 0.006 0.000 0.291 199 I C 1.117 177.249 176.117 0.025 0.000 1.031 199 I CA -0.435 60.883 61.300 0.031 0.000 1.293 199 I CB 1.378 39.380 38.000 0.004 0.000 1.403 199 I HN 0.108 nan 8.210 nan 0.000 0.484 200 A N 5.653 128.485 122.820 0.020 0.000 1.968 200 A HA 0.196 4.519 4.320 0.006 0.000 0.217 200 A C 1.530 179.131 177.584 0.028 0.000 1.169 200 A CA 0.710 52.761 52.037 0.022 0.000 0.638 200 A CB -0.199 18.811 19.000 0.017 0.000 0.812 200 A HN 0.735 nan 8.150 nan 0.000 0.446 201 A N 0.815 123.651 122.820 0.025 0.000 2.561 201 A HA 0.426 4.749 4.320 0.006 0.000 0.234 201 A C -2.267 175.361 177.584 0.073 0.000 1.055 201 A CA -0.759 51.303 52.037 0.042 0.000 0.756 201 A CB -0.583 18.437 19.000 0.035 0.000 0.986 201 A HN 0.279 nan 8.150 nan 0.000 0.505 202 P HA 0.294 nan 4.420 nan 0.000 0.266 202 P C -0.904 176.572 177.300 0.294 0.000 1.195 202 P CA 0.123 63.346 63.100 0.205 0.000 0.768 202 P CB 0.639 32.462 31.700 0.205 0.000 0.838 203 V N 3.953 123.965 119.914 0.162 0.000 2.655 203 V HA 0.224 4.348 4.120 0.006 0.000 0.301 203 V C -0.593 175.223 176.094 -0.462 0.000 1.082 203 V CA -0.649 61.589 62.300 -0.103 0.000 0.899 203 V CB 2.008 33.775 31.823 -0.093 0.000 1.014 203 V HN 0.325 nan 8.190 nan 0.000 0.429 204 L N 6.548 127.162 121.223 -1.015 0.000 2.264 204 L HA 0.677 5.021 4.340 0.006 0.000 0.289 204 L C -0.379 176.184 176.870 -0.512 0.000 1.044 204 L CA 0.190 54.479 54.840 -0.919 0.000 0.807 204 L CB 1.528 42.766 42.059 -1.368 0.000 1.192 204 L HN 0.469 nan 8.230 nan 0.000 0.425 205 V N 6.958 126.675 119.914 -0.327 0.000 2.394 205 V HA 0.426 4.549 4.120 0.006 0.000 0.282 205 V C 0.272 176.168 176.094 -0.330 0.000 1.031 205 V CA -0.414 61.755 62.300 -0.219 0.000 0.881 205 V CB 1.244 33.059 31.823 -0.015 0.000 0.982 205 V HN 0.587 nan 8.190 nan 0.000 0.451 206 I N 3.980 124.331 120.570 -0.364 0.000 2.378 206 I HA 0.624 4.797 4.170 0.006 0.000 0.291 206 I C 0.717 176.492 176.117 -0.571 0.000 0.992 206 I CA -0.250 60.755 61.300 -0.492 0.000 1.154 206 I CB 1.823 39.587 38.000 -0.392 0.000 1.315 206 I HN 0.713 nan 8.210 nan 0.000 0.448 207 G N 5.503 113.997 108.800 -0.510 0.000 2.416 207 G HA2 0.674 4.637 3.960 0.006 0.000 0.329 207 G HA3 0.674 4.637 3.960 0.006 0.000 0.329 207 G C -1.142 173.624 174.900 -0.223 0.000 1.173 207 G CA -0.292 44.666 45.100 -0.236 0.000 0.929 207 G HN 0.275 nan 8.290 nan 0.000 0.475 208 F N 1.341 121.323 119.950 0.054 0.000 2.420 208 F HA 0.512 5.041 4.527 0.004 0.000 0.342 208 F C 1.307 177.137 175.800 0.051 0.000 1.113 208 F CA -0.936 57.084 58.000 0.032 0.000 1.059 208 F CB 1.871 40.880 39.000 0.015 0.000 1.128 208 F HN 0.572 nan 8.300 nan 0.000 0.475 209 A N 1.452 124.407 122.820 0.225 0.000 1.902 209 A HA -0.149 4.174 4.320 0.006 0.000 0.217 209 A C 1.434 179.092 177.584 0.123 0.000 1.181 209 A CA 1.775 53.903 52.037 0.151 0.000 0.623 209 A CB -0.444 18.627 19.000 0.118 0.000 0.818 209 A HN 0.679 nan 8.150 nan 0.000 0.443 210 D N 0.200 120.665 120.400 0.108 0.000 2.358 210 D HA 0.094 4.738 4.640 0.006 0.000 0.224 210 D C -0.330 176.010 176.300 0.066 0.000 1.123 210 D CA -0.083 53.960 54.000 0.073 0.000 0.833 210 D CB -0.056 40.772 40.800 0.046 0.000 0.946 210 D HN 0.285 nan 8.370 nan 0.000 0.505 211 D N 0.823 121.291 120.400 0.113 0.000 2.382 211 D HA -0.034 4.609 4.640 0.006 0.000 0.259 211 D C 1.484 177.798 176.300 0.023 0.000 1.224 211 D CA -0.032 54.032 54.000 0.106 0.000 0.894 211 D CB 1.315 42.247 40.800 0.220 0.000 1.127 211 D HN -0.016 nan 8.370 nan 0.000 0.487 212 V N 2.131 122.019 119.914 -0.043 0.000 3.590 212 V HA 0.011 4.134 4.120 0.006 0.000 0.265 212 V C 1.719 177.713 176.094 -0.167 0.000 1.239 212 V CA 0.190 62.447 62.300 -0.070 0.000 1.117 212 V CB 0.131 31.923 31.823 -0.052 0.000 0.818 212 V HN 0.369 nan 8.190 nan 0.000 0.451 213 V N 0.783 120.492 119.914 -0.342 0.000 2.535 213 V HA 0.074 4.197 4.120 0.006 0.000 0.246 213 V C 1.158 176.953 176.094 -0.498 0.000 1.045 213 V CA 1.971 63.917 62.300 -0.591 0.000 1.058 213 V CB -0.263 30.863 31.823 -1.161 0.000 0.689 213 V HN 0.678 nan 8.190 nan 0.000 0.461 214 T N 1.547 115.903 114.554 -0.330 0.000 3.133 214 T HA 0.347 4.700 4.350 0.006 0.000 0.368 214 T C -2.775 171.856 174.700 -0.115 0.000 1.190 214 T CA -0.966 61.023 62.100 -0.187 0.000 1.282 214 T CB 1.605 70.432 68.868 -0.068 0.000 1.042 214 T HN 0.086 nan 8.240 nan 0.000 0.536 215 P HA 0.141 nan 4.420 nan 0.000 0.269 215 P C -1.698 175.504 177.300 -0.163 0.000 1.209 215 P CA -1.256 61.793 63.100 -0.084 0.000 0.776 215 P CB 0.433 32.133 31.700 0.001 0.000 0.876 216 P HA -0.229 nan 4.420 nan 0.000 0.216 216 P C 1.399 178.655 177.300 -0.073 0.000 1.153 216 P CA 1.797 64.930 63.100 0.054 0.000 0.858 216 P CB -0.670 31.134 31.700 0.173 0.000 0.789 217 Y N -0.598 119.660 120.300 -0.070 0.000 2.315 217 Y HA -0.103 4.450 4.550 0.005 0.000 0.288 217 Y C 2.035 177.844 175.900 -0.152 0.000 1.154 217 Y CA 0.848 58.855 58.100 -0.156 0.000 1.229 217 Y CB -1.758 36.642 38.460 -0.100 0.000 0.980 217 Y HN -0.171 nan 8.280 nan 0.000 0.540 218 L N 0.608 121.321 121.223 -0.851 0.000 2.156 218 L HA -0.019 4.324 4.340 0.006 0.000 0.208 218 L C 2.748 179.475 176.870 -0.238 0.000 1.095 218 L CA 1.041 55.547 54.840 -0.556 0.000 0.770 218 L CB -0.868 40.866 42.059 -0.542 0.000 0.914 218 L HN 0.517 nan 8.230 nan 0.000 0.439 219 G N -0.500 108.192 108.800 -0.181 0.000 2.421 219 G HA2 -0.232 3.732 3.960 0.006 0.000 0.217 219 G HA3 -0.232 3.732 3.960 0.006 0.000 0.217 219 G C 1.737 176.584 174.900 -0.088 0.000 1.143 219 G CA 0.223 45.300 45.100 -0.038 0.000 0.784 219 G HN 0.225 nan 8.290 nan 0.000 0.541 220 R N 0.600 120.852 120.500 -0.413 0.000 2.120 220 R HA -0.046 4.297 4.340 0.006 0.000 0.234 220 R C 2.326 178.513 176.300 -0.189 0.000 1.123 220 R CA 1.459 57.232 56.100 -0.546 0.000 0.975 220 R CB -0.158 29.667 30.300 -0.792 0.000 0.866 220 R HN 0.471 nan 8.270 nan 0.000 0.446 221 E N -0.441 119.692 120.200 -0.112 0.000 2.150 221 E HA -0.133 4.221 4.350 0.006 0.000 0.193 221 E C 1.944 178.553 176.600 0.015 0.000 0.985 221 E CA 1.219 57.602 56.400 -0.029 0.000 0.814 221 E CB 0.122 29.821 29.700 -0.001 0.000 0.752 221 E HN 0.141 nan 8.360 nan 0.000 0.466 222 V N 1.539 121.472 119.914 0.031 0.000 2.307 222 V HA -0.256 3.868 4.120 0.006 0.000 0.245 222 V C 2.378 178.516 176.094 0.073 0.000 1.045 222 V CA 1.794 64.157 62.300 0.105 0.000 1.024 222 V CB -0.746 31.140 31.823 0.104 0.000 0.651 222 V HN 0.321 nan 8.190 nan 0.000 0.449 223 A N 0.379 123.226 122.820 0.044 0.000 1.873 223 A HA -0.302 4.021 4.320 0.006 0.000 0.218 223 A C 1.982 179.588 177.584 0.036 0.000 1.193 223 A CA 2.280 54.343 52.037 0.043 0.000 0.629 223 A CB -0.819 18.240 19.000 0.099 0.000 0.826 223 A HN 0.569 nan 8.150 nan 0.000 0.447 224 D N 0.161 120.573 120.400 0.021 0.000 2.104 224 D HA -0.121 4.522 4.640 0.006 0.000 0.194 224 D C 2.215 178.536 176.300 0.036 0.000 0.994 224 D CA 1.686 55.698 54.000 0.020 0.000 0.830 224 D CB -0.653 40.149 40.800 0.002 0.000 0.959 224 D HN 0.463 nan 8.370 nan 0.000 0.452 225 A N 0.879 123.733 122.820 0.055 0.000 1.908 225 A HA -0.098 4.225 4.320 0.006 0.000 0.218 225 A C 1.352 178.985 177.584 0.082 0.000 1.181 225 A CA 0.619 52.701 52.037 0.075 0.000 0.627 225 A CB -0.794 18.276 19.000 0.117 0.000 0.818 225 A HN 0.215 nan 8.150 nan 0.000 0.445 226 L N 0.310 121.582 121.223 0.081 0.000 2.462 226 L HA 0.129 4.473 4.340 0.006 0.000 0.272 226 L C -1.479 175.417 176.870 0.043 0.000 1.166 226 L CA -1.371 53.506 54.840 0.060 0.000 0.880 226 L CB 0.592 42.666 42.059 0.025 0.000 1.142 226 L HN 0.118 nan 8.230 nan 0.000 0.473 227 P HA -0.106 nan 4.420 nan 0.000 0.217 227 P C 0.446 177.767 177.300 0.035 0.000 1.150 227 P CA 1.220 64.342 63.100 0.036 0.000 0.832 227 P CB 0.208 31.928 31.700 0.033 0.000 0.787 228 N N -0.454 118.269 118.700 0.038 0.000 2.380 228 N HA 0.146 4.889 4.740 0.006 0.000 0.255 228 N C 0.509 176.047 175.510 0.047 0.000 1.158 228 N CA 0.135 53.214 53.050 0.048 0.000 0.878 228 N CB 0.508 39.030 38.487 0.058 0.000 1.138 228 N HN 0.066 nan 8.380 nan 0.000 0.509 229 G N 0.877 109.691 108.800 0.023 0.000 2.389 229 G HA2 0.505 4.468 3.960 0.006 0.000 0.328 229 G HA3 0.505 4.468 3.960 0.006 0.000 0.328 229 G C 0.032 174.929 174.900 -0.004 0.000 1.133 229 G CA -0.366 44.728 45.100 -0.009 0.000 0.891 229 G HN 0.136 nan 8.290 nan 0.000 0.485 230 R N 0.710 121.181 120.500 -0.048 0.000 2.837 230 R HA 0.495 4.838 4.340 0.006 0.000 0.271 230 R C -2.231 174.054 176.300 -0.025 0.000 0.993 230 R CA -1.186 54.904 56.100 -0.015 0.000 0.931 230 R CB 1.217 31.510 30.300 -0.011 0.000 1.206 230 R HN 0.480 nan 8.270 nan 0.000 0.474 231 Y N 1.574 121.817 120.300 -0.094 0.000 2.377 231 Y HA 0.660 5.213 4.550 0.005 0.000 0.339 231 Y C -1.487 174.359 175.900 -0.090 0.000 1.011 231 Y CA -1.205 56.835 58.100 -0.100 0.000 1.093 231 Y CB 1.564 39.985 38.460 -0.065 0.000 1.201 231 Y HN 0.646 nan 8.280 nan 0.000 0.455 232 L N 5.472 126.087 121.223 -1.012 0.000 2.422 232 L HA 0.531 4.874 4.340 0.006 0.000 0.264 232 L C -1.545 174.736 176.870 -0.982 0.000 0.984 232 L CA -0.449 53.946 54.840 -0.742 0.000 0.819 232 L CB 2.337 44.160 42.059 -0.394 0.000 1.330 232 L HN 0.763 nan 8.230 nan 0.000 0.410 233 Q N 3.901 123.392 119.800 -0.515 0.000 2.333 233 Q HA 0.615 4.958 4.340 0.006 0.000 0.267 233 Q C -1.516 174.444 176.000 -0.068 0.000 1.012 233 Q CA -0.733 54.917 55.803 -0.254 0.000 0.824 233 Q CB 1.585 30.343 28.738 0.033 0.000 1.290 233 Q HN 0.614 nan 8.270 nan 0.000 0.449 234 I N 5.637 126.228 120.570 0.036 0.000 2.336 234 I HA 0.400 4.574 4.170 0.006 0.000 0.292 234 I C -2.248 173.941 176.117 0.119 0.000 0.991 234 I CA -2.611 58.753 61.300 0.106 0.000 1.227 234 I CB 0.801 38.932 38.000 0.218 0.000 1.366 234 I HN 0.536 nan 8.210 nan 0.000 0.466 235 P HA 0.219 nan 4.420 nan 0.000 0.276 235 P C -0.411 176.928 177.300 0.065 0.000 1.244 235 P CA -0.034 63.110 63.100 0.073 0.000 0.801 235 P CB 0.522 32.255 31.700 0.055 0.000 1.006 236 D N -1.834 118.602 120.400 0.059 0.000 2.772 236 D HA -0.159 4.485 4.640 0.006 0.000 0.233 236 D C -0.384 175.932 176.300 0.026 0.000 1.143 236 D CA 1.366 55.393 54.000 0.045 0.000 0.700 236 D CB -1.408 39.416 40.800 0.041 0.000 1.076 236 D HN 0.566 nan 8.370 nan 0.000 0.430 237 A N -0.104 122.729 122.820 0.023 0.000 2.374 237 A HA 0.731 5.054 4.320 0.006 0.000 0.305 237 A C 0.770 178.306 177.584 -0.079 0.000 1.053 237 A CA 0.100 52.089 52.037 -0.081 0.000 0.726 237 A CB 1.902 20.822 19.000 -0.134 0.000 1.229 237 A HN 0.161 nan 8.150 nan 0.000 0.431 238 G N -0.473 108.208 108.800 -0.199 0.000 2.509 238 G HA2 0.340 4.303 3.960 0.006 0.000 0.269 238 G HA3 0.340 4.303 3.960 0.006 0.000 0.269 238 G C 0.708 175.467 174.900 -0.234 0.000 1.416 238 G CA 0.121 45.114 45.100 -0.179 0.000 1.052 238 G HN 0.940 nan 8.290 nan 0.000 0.542 239 H N -0.985 117.922 119.070 -0.272 0.000 2.457 239 H HA 0.051 4.611 4.556 0.005 0.000 0.297 239 H C 1.778 176.913 175.328 -0.322 0.000 1.092 239 H CA 1.146 57.101 56.048 -0.154 0.000 1.309 239 H CB -0.105 29.544 29.762 -0.188 0.000 1.382 239 H HN 0.077 nan 8.280 nan 0.000 0.535 240 L N 0.424 121.206 121.223 -0.736 0.000 3.001 240 L HA 0.186 4.529 4.340 0.006 0.000 0.234 240 L C 1.932 178.127 176.870 -1.126 0.000 1.321 240 L CA 0.120 54.342 54.840 -1.031 0.000 1.138 240 L CB 0.124 41.419 42.059 -1.272 0.000 1.503 240 L HN 0.368 nan 8.230 nan 0.000 0.487 241 G N 0.756 108.742 108.800 -1.357 0.000 2.450 241 G HA2 -0.315 3.648 3.960 0.006 0.000 0.220 241 G HA3 -0.315 3.648 3.960 0.006 0.000 0.220 241 G C 1.232 175.664 174.900 -0.780 0.000 1.130 241 G CA 0.728 44.907 45.100 -1.536 0.000 0.760 241 G HN 0.620 nan 8.290 nan 0.000 0.557 242 F N -2.534 117.145 119.950 -0.453 0.000 2.710 242 F HA 0.455 4.985 4.527 0.005 0.000 0.298 242 F C 1.857 177.643 175.800 -0.022 0.000 1.137 242 F CA -0.247 57.736 58.000 -0.029 0.000 1.444 242 F CB -0.263 38.866 39.000 0.215 0.000 1.111 242 F HN 0.036 nan 8.300 nan 0.000 0.580 243 F N 0.693 120.134 119.950 -0.849 0.000 2.656 243 F HA 0.173 4.703 4.527 0.005 0.000 0.291 243 F C 2.392 177.974 175.800 -0.364 0.000 1.122 243 F CA 0.464 58.124 58.000 -0.567 0.000 1.427 243 F CB 0.112 38.678 39.000 -0.724 0.000 1.125 243 F HN 0.023 nan 8.300 nan 0.000 0.583 244 E N -0.253 119.828 120.200 -0.199 0.000 2.162 244 E HA 0.031 4.385 4.350 0.006 0.000 0.193 244 E C 0.491 177.074 176.600 -0.029 0.000 0.953 244 E CA 0.302 56.697 56.400 -0.008 0.000 0.849 244 E CB 0.420 30.045 29.700 -0.124 0.000 0.810 244 E HN -0.037 nan 8.360 nan 0.000 0.470 245 R N 1.083 121.516 120.500 -0.112 0.000 2.983 245 R HA 0.211 4.555 4.340 0.006 0.000 0.300 245 R C -2.112 174.167 176.300 -0.034 0.000 1.367 245 R CA -1.776 54.294 56.100 -0.050 0.000 1.564 245 R CB 0.812 31.098 30.300 -0.023 0.000 1.314 245 R HN 0.251 nan 8.270 nan 0.000 0.622 246 P HA -0.100 nan 4.420 nan 0.000 0.218 246 P C 0.497 177.835 177.300 0.062 0.000 1.149 246 P CA 1.075 64.160 63.100 -0.025 0.000 0.817 246 P CB 0.657 32.257 31.700 -0.168 0.000 0.785 247 E N 0.430 120.652 120.200 0.037 0.000 2.072 247 E HA -0.062 4.291 4.350 0.006 0.000 0.191 247 E C 2.318 178.956 176.600 0.065 0.000 0.985 247 E CA 1.531 57.965 56.400 0.057 0.000 0.801 247 E CB -1.129 28.595 29.700 0.039 0.000 0.750 247 E HN 0.179 nan 8.360 nan 0.000 0.452 248 A N 0.354 123.208 122.820 0.057 0.000 1.930 248 A HA -0.105 4.219 4.320 0.006 0.000 0.217 248 A C 2.421 180.058 177.584 0.089 0.000 1.175 248 A CA 1.181 53.255 52.037 0.062 0.000 0.627 248 A CB -0.542 18.490 19.000 0.054 0.000 0.815 248 A HN 0.145 nan 8.150 nan 0.000 0.443 249 V N 0.951 120.942 119.914 0.128 0.000 2.379 249 V HA -0.211 3.913 4.120 0.006 0.000 0.245 249 V C 2.238 178.446 176.094 0.191 0.000 1.044 249 V CA 1.977 64.389 62.300 0.188 0.000 1.036 249 V CB -0.960 31.040 31.823 0.296 0.000 0.664 249 V HN 0.526 nan 8.190 nan 0.000 0.453 250 N N 0.303 119.126 118.700 0.205 0.000 2.104 250 N HA -0.148 4.595 4.740 0.006 0.000 0.190 250 N C 1.909 177.476 175.510 0.094 0.000 1.024 250 N CA 1.993 55.169 53.050 0.211 0.000 0.853 250 N CB -0.762 37.857 38.487 0.220 0.000 1.008 250 N HN 0.433 nan 8.380 nan 0.000 0.424 251 T N 0.981 115.579 114.554 0.072 0.000 2.720 251 T HA -0.085 4.268 4.350 0.006 0.000 0.268 251 T C 1.952 176.670 174.700 0.031 0.000 1.037 251 T CA 1.448 63.572 62.100 0.040 0.000 1.144 251 T CB -0.335 68.556 68.868 0.038 0.000 0.864 251 T HN 0.369 nan 8.240 nan 0.000 0.444 252 A N 1.319 124.161 122.820 0.036 0.000 1.898 252 A HA -0.001 4.322 4.320 0.006 0.000 0.216 252 A C 2.358 179.937 177.584 -0.009 0.000 1.181 252 A CA 1.354 53.393 52.037 0.005 0.000 0.620 252 A CB -0.589 18.401 19.000 -0.017 0.000 0.819 252 A HN 0.435 nan 8.150 nan 0.000 0.442 253 M N -0.683 118.922 119.600 0.009 0.000 2.132 253 M HA -0.060 4.424 4.480 0.006 0.000 0.263 253 M C 2.150 178.427 176.300 -0.039 0.000 1.065 253 M CA 1.272 56.546 55.300 -0.042 0.000 1.122 253 M CB -0.548 32.155 32.600 0.171 0.000 1.365 253 M HN 0.354 nan 8.290 nan 0.000 0.411 254 L N -0.124 121.078 121.223 -0.035 0.000 2.093 254 L HA -0.204 4.139 4.340 0.006 0.000 0.208 254 L C 2.500 179.400 176.870 0.049 0.000 1.085 254 L CA 1.290 56.108 54.840 -0.036 0.000 0.755 254 L CB -0.562 41.429 42.059 -0.114 0.000 0.904 254 L HN 0.285 nan 8.230 nan 0.000 0.435 255 K N -0.419 120.004 120.400 0.038 0.000 2.026 255 K HA -0.210 4.114 4.320 0.006 0.000 0.208 255 K C 2.082 178.718 176.600 0.061 0.000 1.048 255 K CA 1.661 57.976 56.287 0.046 0.000 0.929 255 K CB -0.271 32.253 32.500 0.040 0.000 0.713 255 K HN 0.099 nan 8.250 nan 0.000 0.439 256 F N 0.814 120.702 119.950 -0.104 0.000 2.102 256 F HA -0.211 4.319 4.527 0.005 0.000 0.298 256 F C 1.726 177.487 175.800 -0.065 0.000 1.105 256 F CA 1.421 59.333 58.000 -0.146 0.000 1.239 256 F CB -0.277 38.548 39.000 -0.292 0.000 0.991 256 F HN -0.102 nan 8.300 nan 0.000 0.474 257 F N 0.790 120.649 119.950 -0.151 0.000 2.293 257 F HA 0.006 4.536 4.527 0.006 0.000 0.300 257 F C 2.548 178.267 175.800 -0.136 0.000 1.086 257 F CA 0.790 58.633 58.000 -0.262 0.000 1.375 257 F CB -1.504 37.400 39.000 -0.160 0.000 1.045 257 F HN 0.116 nan 8.300 nan 0.000 0.516 258 A N -0.578 122.319 122.820 0.128 0.000 2.066 258 A HA -0.098 4.226 4.320 0.006 0.000 0.218 258 A C 2.239 179.818 177.584 -0.008 0.000 1.157 258 A CA 1.449 53.535 52.037 0.081 0.000 0.670 258 A CB -0.904 18.135 19.000 0.064 0.000 0.804 258 A HN 0.349 nan 8.150 nan 0.000 0.453 259 S N -1.635 114.020 115.700 -0.075 0.000 2.527 259 S HA 0.252 4.725 4.470 0.006 0.000 0.222 259 S C 0.445 174.973 174.600 -0.121 0.000 0.985 259 S CA 0.378 58.526 58.200 -0.088 0.000 0.921 259 S CB -0.299 62.851 63.200 -0.083 0.000 0.772 259 S HN 0.231 nan 8.310 nan 0.000 0.529 260 V N 1.327 121.143 119.914 -0.164 0.000 2.815 260 V HA 0.436 4.559 4.120 0.006 0.000 0.314 260 V C -0.596 175.454 176.094 -0.074 0.000 1.064 260 V CA -1.225 60.979 62.300 -0.160 0.000 0.952 260 V CB 2.036 33.658 31.823 -0.334 0.000 1.020 260 V HN 0.258 nan 8.190 nan 0.000 0.439 261 K N 2.650 123.019 120.400 -0.052 0.000 2.202 261 K HA 0.589 4.912 4.320 0.006 0.000 0.264 261 K C 0.203 176.788 176.600 -0.024 0.000 1.010 261 K CA 0.006 56.275 56.287 -0.031 0.000 0.940 261 K CB 1.331 33.816 32.500 -0.026 0.000 0.983 261 K HN 0.845 nan 8.250 nan 0.000 0.475 262 A N 0.000 122.808 122.820 -0.021 0.000 2.254 262 A HA 0.000 4.323 4.320 0.006 0.000 0.244 262 A CA 0.000 52.023 52.037 -0.024 0.000 0.836 262 A CB 0.000 18.986 19.000 -0.024 0.000 0.831 262 A HN 0.000 nan 8.150 nan 0.000 0.486