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 3h1l_1_E DATA FIRST_RESID 1 DATA SEQUENCE VHNDVTVPDF SAYRREDVMD ATTSSQTSSE DRKGFSYLVT ATACVATAYA DATA SEQUENCE AKNVVTQFIS SLSASADVLA LSKIEIKLSD IPEGKNVAFK WRGKPLFVRH DATA SEQUENCE RTQAEINQEA EVDVSKLRDP QHDLDRVKKP EWVILVGVCT HLGcVPIANS DATA SEQUENCE GDFGGYYCPc HGSHYDASGR IRKGPAPYNL EVPTYQFVGD DLVVVG 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.111 176.094 0.028 0.000 1.182 1 V CA 0.000 62.327 62.300 0.044 0.000 1.235 1 V CB 0.000 31.831 31.823 0.014 0.000 1.184 2 H N 1.578 120.651 119.070 0.005 0.000 2.567 2 H HA 0.102 4.658 4.556 -0.000 0.000 0.276 2 H C 0.895 176.227 175.328 0.007 0.000 1.016 2 H CA 1.529 57.581 56.048 0.007 0.000 1.186 2 H CB -0.276 29.490 29.762 0.007 0.000 1.351 2 H HN 0.747 nan 8.280 nan 0.000 0.605 3 N N 0.999 119.379 118.700 -0.534 0.000 2.376 3 N HA -0.079 4.661 4.740 -0.000 0.000 0.177 3 N C 0.365 175.770 175.510 -0.175 0.000 1.024 3 N CA 0.663 53.464 53.050 -0.416 0.000 0.893 3 N CB 0.148 38.432 38.487 -0.339 0.000 0.980 3 N HN 0.389 nan 8.380 nan 0.000 0.439 4 D N 0.662 120.994 120.400 -0.114 0.000 2.349 4 D HA 0.048 4.688 4.640 -0.000 0.000 0.224 4 D C 0.188 176.468 176.300 -0.033 0.000 1.029 4 D CA 0.192 54.157 54.000 -0.057 0.000 0.879 4 D CB 0.443 41.221 40.800 -0.038 0.000 0.906 4 D HN -0.052 nan 8.370 nan 0.000 0.528 5 V N 1.106 121.003 119.914 -0.029 0.000 2.407 5 V HA 0.360 4.480 4.120 -0.000 0.000 0.278 5 V C 0.330 176.428 176.094 0.006 0.000 1.037 5 V CA -0.070 62.232 62.300 0.002 0.000 0.900 5 V CB 1.637 33.480 31.823 0.032 0.000 0.983 5 V HN 0.018 nan 8.190 nan 0.000 0.459 6 T N 2.904 117.463 114.554 0.010 0.000 2.903 6 T HA 0.478 4.828 4.350 -0.000 0.000 0.299 6 T C -0.537 174.177 174.700 0.024 0.000 1.093 6 T CA -0.672 61.437 62.100 0.015 0.000 1.002 6 T CB 1.861 70.730 68.868 0.002 0.000 1.127 6 T HN 0.223 nan 8.240 nan 0.000 0.488 7 V N 3.665 123.605 119.914 0.045 0.000 2.439 7 V HA 0.190 4.310 4.120 -0.000 0.000 0.271 7 V C -1.532 174.571 176.094 0.016 0.000 1.040 7 V CA -1.070 61.276 62.300 0.077 0.000 1.002 7 V CB -0.396 31.509 31.823 0.136 0.000 1.000 7 V HN 0.767 nan 8.190 nan 0.000 0.477 8 P HA 0.011 nan 4.420 nan 0.000 0.273 8 P C -0.444 176.670 177.300 -0.310 0.000 1.248 8 P CA -0.248 62.725 63.100 -0.211 0.000 0.817 8 P CB 0.323 31.841 31.700 -0.304 0.000 0.995 9 D N -0.311 119.907 120.400 -0.303 0.000 2.313 9 D HA 0.157 4.796 4.640 -0.000 0.000 0.239 9 D C -0.619 175.495 176.300 -0.309 0.000 1.142 9 D CA -0.112 53.762 54.000 -0.211 0.000 0.847 9 D CB -0.169 40.569 40.800 -0.102 0.000 1.082 9 D HN 0.151 nan 8.370 nan 0.000 0.480 10 F N 1.931 121.945 119.950 0.106 0.000 2.819 10 F HA 0.137 4.664 4.527 -0.000 0.000 0.294 10 F C 2.025 177.909 175.800 0.140 0.000 1.166 10 F CA -0.307 57.814 58.000 0.201 0.000 1.374 10 F CB 0.403 39.498 39.000 0.160 0.000 0.956 10 F HN 0.260 nan 8.300 nan 0.000 0.509 11 S N 0.383 116.165 115.700 0.136 0.000 2.406 11 S HA -0.131 4.339 4.470 -0.000 0.000 0.228 11 S C 2.427 177.014 174.600 -0.021 0.000 1.020 11 S CA 0.989 59.225 58.200 0.060 0.000 0.965 11 S CB -0.150 63.055 63.200 0.008 0.000 0.798 11 S HN 0.477 nan 8.310 nan 0.000 0.488 12 A N 0.108 122.841 122.820 -0.146 0.000 2.076 12 A HA -0.089 4.231 4.320 -0.000 0.000 0.220 12 A C 1.387 178.641 177.584 -0.550 0.000 1.160 12 A CA 1.310 53.092 52.037 -0.425 0.000 0.653 12 A CB -0.534 18.052 19.000 -0.689 0.000 0.801 12 A HN 0.665 nan 8.150 nan 0.000 0.455 13 Y N -1.849 118.511 120.300 0.099 0.000 2.432 13 Y HA 0.310 4.859 4.550 -0.000 0.000 0.252 13 Y C 1.020 176.958 175.900 0.063 0.000 1.097 13 Y CA -0.794 57.361 58.100 0.092 0.000 1.250 13 Y CB 0.180 38.723 38.460 0.140 0.000 1.245 13 Y HN 0.032 nan 8.280 nan 0.000 0.522 14 R N 1.735 122.355 120.500 0.200 0.000 2.734 14 R HA 0.177 4.517 4.340 -0.000 0.000 0.266 14 R C 0.240 176.575 176.300 0.058 0.000 1.044 14 R CA -0.215 55.955 56.100 0.116 0.000 1.128 14 R CB 0.463 30.823 30.300 0.099 0.000 1.010 14 R HN 0.120 nan 8.270 nan 0.000 0.461 15 R N 1.502 122.020 120.500 0.030 0.000 2.641 15 R HA -0.080 4.260 4.340 -0.000 0.000 0.269 15 R C 1.241 177.536 176.300 -0.009 0.000 1.074 15 R CA -0.117 55.981 56.100 -0.002 0.000 1.133 15 R CB 0.432 30.720 30.300 -0.021 0.000 1.029 15 R HN 0.748 nan 8.270 nan 0.000 0.488 16 E N 1.372 121.556 120.200 -0.027 0.000 2.114 16 E HA -0.271 4.079 4.350 -0.000 0.000 0.199 16 E C 0.432 177.019 176.600 -0.023 0.000 1.008 16 E CA 1.844 58.228 56.400 -0.027 0.000 0.810 16 E CB 0.149 29.824 29.700 -0.041 0.000 0.739 16 E HN 0.480 nan 8.360 nan 0.000 0.456 17 D N -0.347 120.035 120.400 -0.029 0.000 2.310 17 D HA -0.100 4.539 4.640 -0.000 0.000 0.212 17 D C 1.165 177.457 176.300 -0.013 0.000 0.965 17 D CA 1.012 54.998 54.000 -0.024 0.000 0.879 17 D CB 0.423 41.203 40.800 -0.032 0.000 0.921 17 D HN 0.236 nan 8.370 nan 0.000 0.510 18 V N -1.510 118.400 119.914 -0.006 0.000 2.887 18 V HA 0.357 4.477 4.120 -0.000 0.000 0.370 18 V C 0.994 177.097 176.094 0.016 0.000 1.322 18 V CA -0.329 61.973 62.300 0.003 0.000 1.267 18 V CB 0.519 32.343 31.823 0.002 0.000 1.344 18 V HN -0.155 nan 8.190 nan 0.000 0.573 19 M N 1.006 120.613 119.600 0.012 0.000 2.486 19 M HA 0.402 4.882 4.480 -0.000 0.000 0.264 19 M C 0.646 176.956 176.300 0.017 0.000 1.125 19 M CA 1.026 56.338 55.300 0.019 0.000 1.144 19 M CB 0.138 32.743 32.600 0.008 0.000 1.353 19 M HN 0.535 nan 8.290 nan 0.000 0.466 20 D N 0.419 120.825 120.400 0.010 0.000 2.316 20 D HA 0.387 5.027 4.640 -0.000 0.000 0.245 20 D C 0.811 177.118 176.300 0.012 0.000 1.171 20 D CA 0.239 54.244 54.000 0.008 0.000 0.856 20 D CB 1.291 42.093 40.800 0.003 0.000 1.090 20 D HN 0.309 nan 8.370 nan 0.000 0.476 21 A N 3.034 125.863 122.820 0.015 0.000 2.259 21 A HA -0.059 4.261 4.320 -0.000 0.000 0.212 21 A C 1.482 179.073 177.584 0.012 0.000 1.178 21 A CA 1.530 53.578 52.037 0.017 0.000 0.734 21 A CB -0.506 18.505 19.000 0.018 0.000 0.774 21 A HN 0.612 nan 8.150 nan 0.000 0.481 22 T N -4.690 109.869 114.554 0.008 0.000 3.200 22 T HA 0.320 4.670 4.350 -0.000 0.000 0.284 22 T C 0.097 174.800 174.700 0.004 0.000 1.009 22 T CA 0.126 62.230 62.100 0.006 0.000 0.907 22 T CB 0.069 68.940 68.868 0.004 0.000 1.120 22 T HN 0.045 nan 8.240 nan 0.000 0.534 23 T N 1.983 116.539 114.554 0.004 0.000 2.824 23 T HA 0.523 4.873 4.350 -0.000 0.000 0.282 23 T C -0.194 174.507 174.700 0.003 0.000 0.993 23 T CA -0.525 61.577 62.100 0.002 0.000 0.967 23 T CB 1.697 70.565 68.868 -0.000 0.000 0.960 23 T HN 0.245 nan 8.240 nan 0.000 0.441 24 S N 2.255 117.956 115.700 0.002 0.000 2.629 24 S HA -0.007 4.463 4.470 -0.000 0.000 0.302 24 S C 1.764 176.364 174.600 -0.000 0.000 1.244 24 S CA 0.024 58.225 58.200 0.002 0.000 1.098 24 S CB -0.070 63.130 63.200 0.001 0.000 0.858 24 S HN 0.846 nan 8.310 nan 0.000 0.502 25 S N 4.640 120.340 115.700 0.000 0.000 2.442 25 S HA -0.128 4.342 4.470 -0.000 0.000 0.236 25 S C 1.627 176.224 174.600 -0.006 0.000 1.007 25 S CA 0.591 58.789 58.200 -0.003 0.000 0.965 25 S CB -0.296 62.902 63.200 -0.002 0.000 0.773 25 S HN 0.794 nan 8.310 nan 0.000 0.504 26 Q N 1.623 121.421 119.800 -0.003 0.000 2.181 26 Q HA -0.090 4.250 4.340 -0.000 0.000 0.205 26 Q C 2.539 178.537 176.000 -0.004 0.000 0.980 26 Q CA 2.043 57.844 55.803 -0.003 0.000 0.862 26 Q CB -1.411 27.326 28.738 -0.000 0.000 0.905 26 Q HN 0.972 nan 8.270 nan 0.000 0.429 27 T N -1.431 113.121 114.554 -0.004 0.000 2.737 27 T HA -0.095 4.254 4.350 -0.000 0.000 0.265 27 T C 1.949 176.645 174.700 -0.007 0.000 1.038 27 T CA 1.544 63.642 62.100 -0.004 0.000 1.144 27 T CB -0.444 68.421 68.868 -0.004 0.000 0.866 27 T HN 0.305 nan 8.240 nan 0.000 0.434 28 S N 2.000 117.694 115.700 -0.011 0.000 2.607 28 S HA 0.027 4.497 4.470 -0.000 0.000 0.224 28 S C 2.204 176.792 174.600 -0.019 0.000 0.969 28 S CA 0.561 58.751 58.200 -0.016 0.000 0.927 28 S CB -0.643 62.545 63.200 -0.021 0.000 0.772 28 S HN 0.775 nan 8.310 nan 0.000 0.533 29 S N 3.104 118.794 115.700 -0.017 0.000 2.343 29 S HA -0.217 4.253 4.470 -0.000 0.000 0.219 29 S C 1.785 176.370 174.600 -0.026 0.000 1.033 29 S CA 1.071 59.257 58.200 -0.024 0.000 1.014 29 S CB -0.781 62.408 63.200 -0.018 0.000 0.915 29 S HN 0.467 nan 8.310 nan 0.000 0.435 30 E N 1.828 122.021 120.200 -0.011 0.000 2.197 30 E HA -0.244 4.106 4.350 -0.000 0.000 0.205 30 E C 1.628 178.228 176.600 -0.000 0.000 1.029 30 E CA 2.004 58.403 56.400 -0.001 0.000 0.828 30 E CB -0.642 29.063 29.700 0.009 0.000 0.737 30 E HN 0.759 nan 8.360 nan 0.000 0.464 31 D N -0.156 120.243 120.400 -0.002 0.000 2.154 31 D HA -0.009 4.631 4.640 -0.000 0.000 0.211 31 D C 1.997 178.305 176.300 0.013 0.000 0.977 31 D CA 0.520 54.527 54.000 0.013 0.000 0.869 31 D CB -0.287 40.512 40.800 -0.002 0.000 1.022 31 D HN -0.008 nan 8.370 nan 0.000 0.461 32 R N 0.655 121.144 120.500 -0.018 0.000 2.178 32 R HA -0.208 4.132 4.340 -0.000 0.000 0.257 32 R C 1.895 178.165 176.300 -0.050 0.000 1.163 32 R CA 1.419 57.505 56.100 -0.024 0.000 0.981 32 R CB -0.143 30.131 30.300 -0.043 0.000 0.878 32 R HN 0.232 nan 8.270 nan 0.000 0.454 33 K N -1.222 119.102 120.400 -0.127 0.000 2.128 33 K HA 0.031 4.351 4.320 -0.000 0.000 0.202 33 K C 2.189 178.614 176.600 -0.292 0.000 1.050 33 K CA 0.844 56.919 56.287 -0.353 0.000 0.966 33 K CB -0.014 32.255 32.500 -0.385 0.000 0.759 33 K HN 0.247 nan 8.250 nan 0.000 0.454 34 G N 1.161 109.925 108.800 -0.060 0.000 2.442 34 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.219 34 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.219 34 G C 1.318 176.269 174.900 0.084 0.000 1.141 34 G CA 0.566 45.695 45.100 0.048 0.000 0.763 34 G HN 0.225 nan 8.290 nan 0.000 0.554 35 F N 2.032 121.953 119.950 -0.048 0.000 2.128 35 F HA -0.000 4.527 4.527 -0.000 0.000 0.295 35 F C 2.868 178.658 175.800 -0.017 0.000 1.100 35 F CA 1.769 59.754 58.000 -0.025 0.000 1.260 35 F CB -0.249 38.731 39.000 -0.033 0.000 1.009 35 F HN 0.136 nan 8.300 nan 0.000 0.476 36 S N -0.692 115.006 115.700 -0.003 0.000 2.382 36 S HA -0.189 4.281 4.470 -0.000 0.000 0.228 36 S C 1.899 176.487 174.600 -0.021 0.000 1.027 36 S CA 1.248 59.396 58.200 -0.086 0.000 0.991 36 S CB -0.763 62.402 63.200 -0.059 0.000 0.823 36 S HN 0.547 nan 8.310 nan 0.000 0.469 37 Y N 0.261 120.521 120.300 -0.066 0.000 2.457 37 Y HA 0.045 4.595 4.550 -0.000 0.000 0.292 37 Y C 2.207 178.049 175.900 -0.097 0.000 1.125 37 Y CA -0.145 57.917 58.100 -0.063 0.000 1.254 37 Y CB 0.022 38.466 38.460 -0.027 0.000 1.012 37 Y HN 0.211 nan 8.280 nan 0.000 0.555 38 L N -0.685 120.541 121.223 0.004 0.000 2.131 38 L HA -0.096 4.244 4.340 -0.000 0.000 0.206 38 L C 1.981 178.762 176.870 -0.149 0.000 1.087 38 L CA 1.194 55.988 54.840 -0.076 0.000 0.767 38 L CB -0.630 41.361 42.059 -0.112 0.000 0.917 38 L HN -0.070 nan 8.230 nan 0.000 0.441 39 V N -0.561 119.200 119.914 -0.256 0.000 2.343 39 V HA -0.276 3.844 4.120 -0.000 0.000 0.247 39 V C 2.440 178.471 176.094 -0.105 0.000 1.051 39 V CA 2.248 64.409 62.300 -0.231 0.000 1.036 39 V CB -1.030 30.620 31.823 -0.287 0.000 0.654 39 V HN 0.527 nan 8.190 nan 0.000 0.451 40 T N 0.388 114.910 114.554 -0.054 0.000 2.777 40 T HA -0.111 4.239 4.350 -0.000 0.000 0.266 40 T C 2.074 176.753 174.700 -0.034 0.000 1.040 40 T CA 1.467 63.553 62.100 -0.023 0.000 1.141 40 T CB -0.425 68.450 68.868 0.012 0.000 0.868 40 T HN 0.555 nan 8.240 nan 0.000 0.444 41 A N 1.436 124.236 122.820 -0.033 0.000 1.940 41 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 41 A C 2.527 180.089 177.584 -0.035 0.000 1.176 41 A CA 2.061 54.077 52.037 -0.036 0.000 0.631 41 A CB -1.186 17.798 19.000 -0.027 0.000 0.814 41 A HN 0.489 nan 8.150 nan 0.000 0.446 42 T N 0.230 114.758 114.554 -0.045 0.000 2.732 42 T HA 0.047 4.397 4.350 -0.000 0.000 0.261 42 T C 2.300 176.980 174.700 -0.032 0.000 1.040 42 T CA 1.475 63.550 62.100 -0.043 0.000 1.145 42 T CB -0.572 68.261 68.868 -0.058 0.000 0.866 42 T HN 0.608 nan 8.240 nan 0.000 0.427 43 A N 0.830 123.630 122.820 -0.034 0.000 1.927 43 A HA -0.214 4.106 4.320 -0.000 0.000 0.220 43 A C 2.714 180.291 177.584 -0.012 0.000 1.185 43 A CA 1.882 53.906 52.037 -0.022 0.000 0.639 43 A CB -1.509 17.477 19.000 -0.023 0.000 0.820 43 A HN 0.632 nan 8.150 nan 0.000 0.451 44 C N -1.524 117.766 119.300 -0.017 0.000 2.429 44 C HA -0.050 4.410 4.460 -0.000 0.000 0.277 44 C C 2.787 177.777 174.990 -0.001 0.000 1.262 44 C CA 1.096 60.106 59.018 -0.013 0.000 1.733 44 C CB -1.221 26.505 27.740 -0.024 0.000 2.010 44 C HN 0.484 nan 8.230 nan 0.000 0.483 45 V N 1.162 121.075 119.914 -0.003 0.000 2.358 45 V HA -0.170 3.949 4.120 -0.000 0.000 0.246 45 V C 2.678 178.795 176.094 0.038 0.000 1.047 45 V CA 2.147 64.454 62.300 0.011 0.000 1.035 45 V CB -1.226 30.593 31.823 -0.007 0.000 0.658 45 V HN 0.589 nan 8.190 nan 0.000 0.452 46 A N -0.005 122.827 122.820 0.021 0.000 1.902 46 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 46 A C 2.397 180.037 177.584 0.092 0.000 1.181 46 A CA 2.523 54.586 52.037 0.042 0.000 0.623 46 A CB -0.920 18.086 19.000 0.009 0.000 0.818 46 A HN 0.519 nan 8.150 nan 0.000 0.443 47 T N 0.267 114.850 114.554 0.048 0.000 2.812 47 T HA 0.070 4.419 4.350 -0.000 0.000 0.264 47 T C 2.251 176.970 174.700 0.031 0.000 1.042 47 T CA 1.339 63.459 62.100 0.033 0.000 1.140 47 T CB -0.488 68.384 68.868 0.007 0.000 0.870 47 T HN 0.584 nan 8.240 nan 0.000 0.445 48 A N 0.981 123.822 122.820 0.035 0.000 1.917 48 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 48 A C 2.074 179.681 177.584 0.037 0.000 1.182 48 A CA 1.877 53.928 52.037 0.023 0.000 0.633 48 A CB -1.101 17.915 19.000 0.026 0.000 0.819 48 A HN 0.606 nan 8.150 nan 0.000 0.448 49 Y N 0.507 120.785 120.300 -0.036 0.000 2.070 49 Y HA -0.097 4.452 4.550 -0.000 0.000 0.279 49 Y C 2.712 178.584 175.900 -0.047 0.000 1.134 49 Y CA 1.648 59.726 58.100 -0.037 0.000 1.113 49 Y CB -0.901 37.540 38.460 -0.032 0.000 0.981 49 Y HN 0.312 nan 8.280 nan 0.000 0.487 50 A N 1.074 123.864 122.820 -0.050 0.000 1.884 50 A HA -0.295 4.025 4.320 -0.000 0.000 0.219 50 A C 2.462 179.916 177.584 -0.216 0.000 1.197 50 A CA 2.943 54.886 52.037 -0.158 0.000 0.637 50 A CB -1.803 17.197 19.000 -0.001 0.000 0.827 50 A HN 0.763 nan 8.150 nan 0.000 0.450 51 A N -0.293 122.443 122.820 -0.140 0.000 1.851 51 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 51 A C 2.189 179.665 177.584 -0.179 0.000 1.195 51 A CA 2.387 54.339 52.037 -0.142 0.000 0.622 51 A CB -0.580 18.368 19.000 -0.086 0.000 0.831 51 A HN 0.459 nan 8.150 nan 0.000 0.444 52 K N 0.227 120.527 120.400 -0.166 0.000 2.089 52 K HA -0.224 4.096 4.320 -0.000 0.000 0.210 52 K C 1.706 178.177 176.600 -0.215 0.000 1.048 52 K CA 2.114 58.305 56.287 -0.160 0.000 0.926 52 K CB -0.718 31.703 32.500 -0.131 0.000 0.714 52 K HN 0.538 nan 8.250 nan 0.000 0.448 53 N N 0.412 118.918 118.700 -0.323 0.000 2.188 53 N HA -0.118 4.622 4.740 -0.000 0.000 0.184 53 N C 1.832 177.171 175.510 -0.285 0.000 1.018 53 N CA 1.240 54.090 53.050 -0.333 0.000 0.858 53 N CB 0.041 38.225 38.487 -0.505 0.000 0.989 53 N HN 0.022 nan 8.380 nan 0.000 0.426 54 V N 0.708 120.427 119.914 -0.324 0.000 2.667 54 V HA -0.102 4.018 4.120 -0.000 0.000 0.252 54 V C 2.273 178.060 176.094 -0.512 0.000 1.065 54 V CA 0.807 62.831 62.300 -0.461 0.000 1.083 54 V CB 0.020 31.545 31.823 -0.498 0.000 0.692 54 V HN 0.053 nan 8.190 nan 0.000 0.468 55 V N -0.649 119.087 119.914 -0.297 0.000 2.346 55 V HA -0.204 3.916 4.120 -0.000 0.000 0.244 55 V C 2.532 178.569 176.094 -0.095 0.000 1.037 55 V CA 2.331 64.530 62.300 -0.168 0.000 1.029 55 V CB -0.722 31.039 31.823 -0.104 0.000 0.663 55 V HN 0.565 nan 8.190 nan 0.000 0.454 56 T N 0.084 114.571 114.554 -0.111 0.000 2.592 56 T HA -0.373 3.977 4.350 -0.000 0.000 0.267 56 T C 1.885 176.566 174.700 -0.032 0.000 1.060 56 T CA 2.454 64.512 62.100 -0.071 0.000 1.167 56 T CB -0.328 68.482 68.868 -0.096 0.000 0.863 56 T HN 0.579 nan 8.240 nan 0.000 0.431 57 Q N -0.088 119.680 119.800 -0.053 0.000 1.975 57 Q HA -0.050 4.290 4.340 -0.000 0.000 0.205 57 Q C 2.245 178.355 176.000 0.184 0.000 0.990 57 Q CA 1.733 57.556 55.803 0.033 0.000 0.845 57 Q CB -0.492 28.246 28.738 0.001 0.000 0.913 57 Q HN 0.560 nan 8.270 nan 0.000 0.420 58 F N 0.016 119.945 119.950 -0.035 0.000 2.115 58 F HA -0.272 4.255 4.527 -0.000 0.000 0.300 58 F C 2.203 177.987 175.800 -0.027 0.000 1.092 58 F CA 0.036 58.019 58.000 -0.029 0.000 1.245 58 F CB -0.136 38.847 39.000 -0.028 0.000 0.995 58 F HN 0.150 nan 8.300 nan 0.000 0.481 59 I N 0.506 121.175 120.570 0.166 0.000 2.394 59 I HA -0.251 3.919 4.170 -0.000 0.000 0.251 59 I C 2.401 178.546 176.117 0.047 0.000 1.136 59 I CA 1.411 62.758 61.300 0.077 0.000 1.425 59 I CB -0.757 37.267 38.000 0.041 0.000 1.079 59 I HN -0.027 nan 8.210 nan 0.000 0.425 60 S N -1.326 114.403 115.700 0.047 0.000 2.631 60 S HA 0.007 4.476 4.470 -0.000 0.000 0.217 60 S C 1.827 176.443 174.600 0.025 0.000 0.958 60 S CA 0.417 58.633 58.200 0.026 0.000 0.920 60 S CB -0.669 62.541 63.200 0.018 0.000 0.776 60 S HN 0.482 nan 8.310 nan 0.000 0.517 61 S N 1.088 116.810 115.700 0.037 0.000 2.527 61 S HA 0.226 4.696 4.470 -0.000 0.000 0.222 61 S C 1.439 176.033 174.600 -0.010 0.000 0.985 61 S CA -0.069 58.138 58.200 0.011 0.000 0.921 61 S CB -0.505 62.691 63.200 -0.006 0.000 0.772 61 S HN 0.566 nan 8.310 nan 0.000 0.529 62 L N 0.903 122.124 121.223 -0.004 0.000 2.408 62 L HA 0.223 4.563 4.340 -0.000 0.000 0.215 62 L C 1.395 178.257 176.870 -0.013 0.000 1.081 62 L CA -0.110 54.722 54.840 -0.013 0.000 0.840 62 L CB -0.401 41.652 42.059 -0.009 0.000 1.002 62 L HN 0.206 nan 8.230 nan 0.000 0.468 63 S N 0.512 116.207 115.700 -0.008 0.000 2.658 63 S HA 0.220 4.690 4.470 -0.000 0.000 0.249 63 S C 0.524 175.114 174.600 -0.017 0.000 1.363 63 S CA -0.263 57.929 58.200 -0.012 0.000 0.964 63 S CB 0.357 63.551 63.200 -0.009 0.000 0.973 63 S HN 0.275 nan 8.310 nan 0.000 0.588 64 A N 1.315 124.123 122.820 -0.020 0.000 2.462 64 A HA 0.455 4.775 4.320 -0.000 0.000 0.243 64 A C 0.852 178.423 177.584 -0.021 0.000 1.076 64 A CA -0.549 51.473 52.037 -0.024 0.000 0.773 64 A CB -0.222 18.761 19.000 -0.029 0.000 1.010 64 A HN 0.781 nan 8.150 nan 0.000 0.493 65 S N 1.519 117.205 115.700 -0.022 0.000 2.625 65 S HA 0.425 4.895 4.470 -0.000 0.000 0.258 65 S C 1.301 175.889 174.600 -0.020 0.000 1.256 65 S CA -0.069 58.119 58.200 -0.020 0.000 0.983 65 S CB 0.455 63.643 63.200 -0.021 0.000 1.032 65 S HN 1.436 nan 8.310 nan 0.000 0.572 66 A N 0.465 123.275 122.820 -0.018 0.000 2.081 66 A HA 0.034 4.354 4.320 -0.000 0.000 0.214 66 A C 1.782 179.354 177.584 -0.020 0.000 1.158 66 A CA 0.779 52.806 52.037 -0.017 0.000 0.724 66 A CB -0.725 18.267 19.000 -0.013 0.000 0.826 66 A HN 0.892 nan 8.150 nan 0.000 0.463 67 D N -0.035 120.352 120.400 -0.021 0.000 2.312 67 D HA -0.033 4.607 4.640 -0.000 0.000 0.211 67 D C 0.319 176.602 176.300 -0.028 0.000 0.964 67 D CA 0.389 54.376 54.000 -0.022 0.000 0.877 67 D CB -0.498 40.290 40.800 -0.020 0.000 0.924 67 D HN 0.132 nan 8.370 nan 0.000 0.515 68 V N 2.769 122.664 119.914 -0.031 0.000 2.450 68 V HA 0.009 4.129 4.120 -0.000 0.000 0.281 68 V C 1.336 177.405 176.094 -0.043 0.000 1.019 68 V CA -0.274 62.003 62.300 -0.039 0.000 1.062 68 V CB 0.252 32.051 31.823 -0.041 0.000 0.979 68 V HN 0.072 nan 8.190 nan 0.000 0.477 69 L N 4.806 126.000 121.223 -0.049 0.000 2.360 69 L HA 0.494 4.833 4.340 -0.000 0.000 0.161 69 L C 0.761 177.594 176.870 -0.062 0.000 0.874 69 L CA 0.395 55.204 54.840 -0.052 0.000 1.257 69 L CB -0.240 41.784 42.059 -0.057 0.000 1.645 69 L HN 0.688 nan 8.230 nan 0.000 0.442 70 A N -0.431 122.347 122.820 -0.071 0.000 2.051 70 A HA 0.371 4.691 4.320 -0.000 0.000 0.234 70 A C -0.498 177.041 177.584 -0.075 0.000 2.211 70 A CA -0.625 51.365 52.037 -0.079 0.000 1.967 70 A CB -0.919 18.047 19.000 -0.057 0.000 0.646 70 A HN 0.429 nan 8.150 nan 0.000 0.933 71 L N 0.881 122.047 121.223 -0.095 0.000 2.475 71 L HA 0.359 4.699 4.340 -0.000 0.000 0.250 71 L C 1.884 178.723 176.870 -0.052 0.000 1.224 71 L CA 0.193 54.990 54.840 -0.072 0.000 0.821 71 L CB 0.599 42.612 42.059 -0.076 0.000 1.141 71 L HN 0.797 nan 8.230 nan 0.000 0.494 72 S N 0.418 116.118 115.700 0.000 0.000 2.375 72 S HA 0.122 4.592 4.470 -0.000 0.000 0.231 72 S C 0.289 174.987 174.600 0.163 0.000 1.319 72 S CA -0.233 58.001 58.200 0.056 0.000 0.983 72 S CB 0.324 63.555 63.200 0.052 0.000 0.889 72 S HN 0.532 nan 8.310 nan 0.000 0.489 73 K N -0.282 120.229 120.400 0.184 0.000 2.727 73 K HA 0.717 5.037 4.320 -0.000 0.000 0.299 73 K C -0.532 176.218 176.600 0.250 0.000 0.996 73 K CA -0.685 55.758 56.287 0.260 0.000 1.212 73 K CB 0.178 32.735 32.500 0.095 0.000 1.529 73 K HN 0.631 nan 8.250 nan 0.000 0.646 74 I N 0.534 121.124 120.570 0.033 0.000 2.744 74 I HA 0.090 4.260 4.170 -0.000 0.000 0.285 74 I C -1.738 174.260 176.117 -0.199 0.000 1.530 74 I CA -0.287 60.969 61.300 -0.073 0.000 1.064 74 I CB 1.772 39.673 38.000 -0.164 0.000 1.429 74 I HN 0.566 nan 8.210 nan 0.000 0.425 75 E N 7.496 127.606 120.200 -0.149 0.000 2.266 75 E HA 0.659 5.009 4.350 -0.000 0.000 0.277 75 E C -1.089 175.373 176.600 -0.231 0.000 1.018 75 E CA -0.688 55.605 56.400 -0.179 0.000 0.840 75 E CB 2.440 32.077 29.700 -0.105 0.000 1.082 75 E HN 0.430 nan 8.360 nan 0.000 0.395 76 I N 2.036 122.435 120.570 -0.284 0.000 2.571 76 I HA 0.212 4.382 4.170 -0.000 0.000 0.289 76 I C -0.438 175.544 176.117 -0.225 0.000 1.115 76 I CA -0.815 60.300 61.300 -0.308 0.000 1.045 76 I CB 2.063 39.709 38.000 -0.590 0.000 1.238 76 I HN 0.252 nan 8.210 nan 0.000 0.424 77 K N 5.916 126.245 120.400 -0.119 0.000 2.312 77 K HA 0.353 4.673 4.320 -0.000 0.000 0.287 77 K C 0.552 177.085 176.600 -0.110 0.000 1.062 77 K CA -0.376 55.853 56.287 -0.097 0.000 0.934 77 K CB 0.829 33.313 32.500 -0.026 0.000 1.027 77 K HN 0.662 nan 8.250 nan 0.000 0.478 78 L N 3.123 124.206 121.223 -0.232 0.000 2.675 78 L HA -0.053 4.286 4.340 -0.000 0.000 0.238 78 L C 1.027 177.920 176.870 0.039 0.000 1.155 78 L CA 0.344 54.968 54.840 -0.361 0.000 0.881 78 L CB -0.050 41.468 42.059 -0.902 0.000 1.008 78 L HN 0.574 nan 8.230 nan 0.000 0.443 79 S N -1.175 114.558 115.700 0.055 0.000 2.540 79 S HA 0.022 4.492 4.470 -0.000 0.000 0.218 79 S C 1.030 175.711 174.600 0.135 0.000 0.977 79 S CA -0.077 58.192 58.200 0.115 0.000 0.918 79 S CB 0.163 63.403 63.200 0.066 0.000 0.806 79 S HN 0.447 nan 8.310 nan 0.000 0.496 80 D N 1.288 121.773 120.400 0.143 0.000 2.327 80 D HA 0.153 4.793 4.640 -0.000 0.000 0.205 80 D C 0.389 176.806 176.300 0.195 0.000 0.989 80 D CA 0.401 54.490 54.000 0.148 0.000 0.873 80 D CB 0.387 41.278 40.800 0.152 0.000 0.955 80 D HN 0.371 nan 8.370 nan 0.000 0.515 81 I N 4.286 125.023 120.570 0.277 0.000 2.316 81 I HA 0.160 4.330 4.170 -0.000 0.000 0.286 81 I C -2.205 174.156 176.117 0.407 0.000 1.107 81 I CA -1.761 59.750 61.300 0.351 0.000 1.219 81 I CB 0.825 39.123 38.000 0.496 0.000 1.455 81 I HN -0.296 nan 8.210 nan 0.000 0.498 82 P HA 0.003 nan 4.420 nan 0.000 0.271 82 P C -0.076 177.282 177.300 0.097 0.000 1.233 82 P CA -0.196 63.033 63.100 0.215 0.000 0.789 82 P CB 0.870 32.625 31.700 0.092 0.000 0.951 83 E N 0.118 120.179 120.200 -0.232 0.000 2.437 83 E HA 0.185 4.535 4.350 -0.000 0.000 0.263 83 E C 0.903 177.255 176.600 -0.413 0.000 1.030 83 E CA 0.738 56.571 56.400 -0.945 0.000 0.934 83 E CB -0.457 28.744 29.700 -0.832 0.000 0.943 83 E HN 0.791 nan 8.360 nan 0.000 0.444 84 G N 3.225 111.791 108.800 -0.391 0.000 2.182 84 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.248 84 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.248 84 G C -0.092 174.732 174.900 -0.127 0.000 1.042 84 G CA 0.742 45.716 45.100 -0.210 0.000 0.775 84 G HN 0.527 nan 8.290 nan 0.000 0.501 85 K N -0.925 119.422 120.400 -0.089 0.000 2.556 85 K HA 0.538 4.858 4.320 -0.000 0.000 0.274 85 K C -1.191 175.419 176.600 0.018 0.000 0.966 85 K CA -0.919 55.350 56.287 -0.031 0.000 0.865 85 K CB 1.350 33.853 32.500 0.005 0.000 1.444 85 K HN 0.157 nan 8.250 nan 0.000 0.433 86 N N 1.090 119.790 118.700 -0.001 0.000 2.319 86 N HA 0.574 5.314 4.740 -0.000 0.000 0.305 86 N C -1.919 173.632 175.510 0.068 0.000 1.103 86 N CA -0.454 52.611 53.050 0.025 0.000 0.815 86 N CB 1.991 40.407 38.487 -0.119 0.000 1.288 86 N HN 0.246 nan 8.380 nan 0.000 0.493 87 V N 0.707 120.726 119.914 0.175 0.000 2.925 87 V HA 0.844 4.964 4.120 -0.000 0.000 0.311 87 V C -0.697 175.552 176.094 0.258 0.000 1.104 87 V CA -1.020 61.364 62.300 0.141 0.000 0.954 87 V CB 1.654 33.545 31.823 0.114 0.000 1.022 87 V HN 0.894 nan 8.190 nan 0.000 0.427 88 A N 3.205 126.066 122.820 0.069 0.000 2.318 88 A HA 0.930 5.249 4.320 -0.000 0.000 0.324 88 A C -1.312 176.166 177.584 -0.177 0.000 1.170 88 A CA -0.241 51.898 52.037 0.169 0.000 0.810 88 A CB 0.525 19.670 19.000 0.242 0.000 1.198 88 A HN 0.581 nan 8.150 nan 0.000 0.484 89 F N 1.194 121.199 119.950 0.092 0.000 2.520 89 F HA 0.506 5.033 4.527 -0.000 0.000 0.322 89 F C 0.416 176.267 175.800 0.085 0.000 1.103 89 F CA -0.898 57.139 58.000 0.063 0.000 0.926 89 F CB 2.084 41.092 39.000 0.013 0.000 1.154 89 F HN 0.544 nan 8.300 nan 0.000 0.453 90 K N 2.438 122.985 120.400 0.244 0.000 2.412 90 K HA 0.241 4.561 4.320 -0.000 0.000 0.281 90 K C -1.716 175.082 176.600 0.330 0.000 1.027 90 K CA 0.238 56.646 56.287 0.202 0.000 0.989 90 K CB 0.261 32.840 32.500 0.132 0.000 0.935 90 K HN 0.632 nan 8.250 nan 0.000 0.475 91 W N 4.601 125.916 121.300 0.025 0.000 3.818 91 W HA 0.264 4.924 4.660 -0.000 0.000 0.283 91 W C -0.775 175.735 176.519 -0.016 0.000 1.265 91 W CA -0.624 56.727 57.345 0.008 0.000 1.226 91 W CB 0.992 30.457 29.460 0.008 0.000 1.281 91 W HN 0.746 nan 8.180 nan 0.000 0.539 92 R N 4.045 124.188 120.500 -0.595 0.000 3.266 92 R HA -0.207 4.133 4.340 -0.000 0.000 0.245 92 R C 1.022 177.151 176.300 -0.284 0.000 0.941 92 R CA 1.796 57.533 56.100 -0.605 0.000 0.638 92 R CB -1.477 28.179 30.300 -1.072 0.000 1.019 92 R HN 1.506 nan 8.270 nan 0.000 0.462 93 G N -0.653 108.056 108.800 -0.151 0.000 5.219 93 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.267 93 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.267 93 G C -0.204 174.670 174.900 -0.044 0.000 1.495 93 G CA 0.403 45.450 45.100 -0.087 0.000 0.988 93 G HN 0.203 nan 8.290 nan 0.000 0.707 94 K N 2.433 122.804 120.400 -0.048 0.000 2.118 94 K HA 0.541 4.861 4.320 -0.000 0.000 0.264 94 K C -2.139 174.461 176.600 0.000 0.000 1.000 94 K CA -1.897 54.370 56.287 -0.033 0.000 0.929 94 K CB 0.584 33.052 32.500 -0.054 0.000 1.021 94 K HN 0.214 nan 8.250 nan 0.000 0.463 95 P HA -0.100 nan 4.420 nan 0.000 0.271 95 P C -0.745 176.481 177.300 -0.123 0.000 1.212 95 P CA 0.032 63.072 63.100 -0.099 0.000 0.788 95 P CB 0.325 31.875 31.700 -0.250 0.000 0.865 96 L N 1.825 122.988 121.223 -0.101 0.000 2.476 96 L HA 0.513 4.853 4.340 -0.000 0.000 0.269 96 L C -1.645 175.252 176.870 0.044 0.000 0.965 96 L CA -0.397 54.403 54.840 -0.067 0.000 0.845 96 L CB 0.721 42.794 42.059 0.024 0.000 1.259 96 L HN 0.048 nan 8.230 nan 0.000 0.403 97 F N 4.459 124.461 119.950 0.086 0.000 2.399 97 F HA 0.725 5.252 4.527 -0.000 0.000 0.334 97 F C 0.129 175.999 175.800 0.116 0.000 1.097 97 F CA -1.014 57.068 58.000 0.136 0.000 1.076 97 F CB 1.914 40.974 39.000 0.100 0.000 1.162 97 F HN 0.131 nan 8.300 nan 0.000 0.495 98 V N 3.621 123.788 119.914 0.422 0.000 2.488 98 V HA 0.463 4.583 4.120 -0.000 0.000 0.293 98 V C -0.479 175.829 176.094 0.357 0.000 1.027 98 V CA -0.910 61.563 62.300 0.290 0.000 0.862 98 V CB 1.627 33.569 31.823 0.197 0.000 1.008 98 V HN 0.716 nan 8.190 nan 0.000 0.428 99 R N 2.443 123.139 120.500 0.326 0.000 2.437 99 R HA 0.465 4.805 4.340 -0.000 0.000 0.310 99 R C -0.634 175.779 176.300 0.188 0.000 0.955 99 R CA -0.644 55.602 56.100 0.244 0.000 0.851 99 R CB 1.169 31.572 30.300 0.171 0.000 1.161 99 R HN 0.930 nan 8.270 nan 0.000 0.446 100 H N 5.068 124.079 119.070 -0.098 0.000 2.820 100 H HA 0.240 4.796 4.556 -0.000 0.000 0.278 100 H C -0.502 174.604 175.328 -0.369 0.000 1.142 100 H CA -0.606 55.098 56.048 -0.574 0.000 1.346 100 H CB 0.448 29.816 29.762 -0.656 0.000 1.438 100 H HN 0.361 nan 8.280 nan 0.000 0.473 101 R N 2.643 123.054 120.500 -0.148 0.000 2.410 101 R HA 0.112 4.452 4.340 -0.000 0.000 0.288 101 R C 0.336 176.516 176.300 -0.200 0.000 1.051 101 R CA -0.383 55.629 56.100 -0.146 0.000 1.021 101 R CB 1.183 31.442 30.300 -0.068 0.000 1.032 101 R HN 0.633 nan 8.270 nan 0.000 0.481 102 T N -1.210 113.225 114.554 -0.198 0.000 2.899 102 T HA 0.014 4.364 4.350 -0.000 0.000 0.284 102 T C 1.024 175.660 174.700 -0.108 0.000 1.004 102 T CA -0.684 61.306 62.100 -0.183 0.000 1.043 102 T CB 1.560 70.329 68.868 -0.165 0.000 1.013 102 T HN 0.637 nan 8.240 nan 0.000 0.518 103 Q N 0.822 120.572 119.800 -0.084 0.000 2.437 103 Q HA 0.083 4.423 4.340 -0.000 0.000 0.210 103 Q C 2.195 178.169 176.000 -0.045 0.000 0.972 103 Q CA 1.111 56.883 55.803 -0.051 0.000 0.903 103 Q CB -0.723 27.993 28.738 -0.037 0.000 0.967 103 Q HN 0.924 nan 8.270 nan 0.000 0.486 104 A N 0.265 123.050 122.820 -0.058 0.000 2.019 104 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 104 A C 1.544 179.101 177.584 -0.045 0.000 1.164 104 A CA 1.623 53.630 52.037 -0.051 0.000 0.644 104 A CB -0.182 18.781 19.000 -0.062 0.000 0.805 104 A HN 0.552 nan 8.150 nan 0.000 0.449 105 E N -0.593 119.578 120.200 -0.047 0.000 2.175 105 E HA 0.125 4.474 4.350 -0.000 0.000 0.195 105 E C 1.608 178.200 176.600 -0.014 0.000 0.934 105 E CA 0.324 56.703 56.400 -0.034 0.000 0.870 105 E CB -0.210 29.464 29.700 -0.043 0.000 0.838 105 E HN 0.576 nan 8.360 nan 0.000 0.474 106 I N 2.628 123.189 120.570 -0.015 0.000 2.576 106 I HA -0.304 3.866 4.170 -0.000 0.000 0.263 106 I C 1.607 177.733 176.117 0.016 0.000 1.183 106 I CA 0.746 62.050 61.300 0.006 0.000 1.432 106 I CB -0.528 37.473 38.000 0.002 0.000 1.100 106 I HN 0.155 nan 8.210 nan 0.000 0.452 107 N N 0.449 119.152 118.700 0.005 0.000 2.278 107 N HA -0.079 4.661 4.740 -0.000 0.000 0.181 107 N C 1.807 177.321 175.510 0.007 0.000 1.023 107 N CA 0.819 53.875 53.050 0.010 0.000 0.862 107 N CB -0.295 38.191 38.487 -0.000 0.000 1.003 107 N HN 0.465 nan 8.380 nan 0.000 0.431 108 Q N 1.026 120.825 119.800 -0.002 0.000 2.030 108 Q HA -0.119 4.221 4.340 -0.000 0.000 0.204 108 Q C 1.370 177.372 176.000 0.003 0.000 0.986 108 Q CA 1.115 56.916 55.803 -0.003 0.000 0.843 108 Q CB -0.064 28.670 28.738 -0.006 0.000 0.904 108 Q HN 0.301 nan 8.270 nan 0.000 0.420 109 E N -0.072 120.133 120.200 0.009 0.000 2.331 109 E HA -0.144 4.206 4.350 -0.000 0.000 0.199 109 E C 1.307 177.854 176.600 -0.088 0.000 1.008 109 E CA 1.118 57.516 56.400 -0.003 0.000 0.843 109 E CB -0.037 29.679 29.700 0.027 0.000 0.761 109 E HN 0.372 nan 8.360 nan 0.000 0.507 110 A N 0.404 123.188 122.820 -0.061 0.000 2.343 110 A HA 0.077 4.397 4.320 -0.000 0.000 0.223 110 A C 0.795 178.373 177.584 -0.009 0.000 1.214 110 A CA -0.186 51.795 52.037 -0.093 0.000 0.900 110 A CB 0.361 19.440 19.000 0.130 0.000 0.942 110 A HN -0.017 nan 8.150 nan 0.000 0.507 111 E N 0.836 121.033 120.200 -0.004 0.000 2.597 111 E HA 0.430 4.780 4.350 -0.000 0.000 0.235 111 E C -1.433 175.173 176.600 0.010 0.000 1.155 111 E CA -0.102 56.311 56.400 0.022 0.000 1.199 111 E CB 0.726 30.438 29.700 0.019 0.000 1.409 111 E HN 0.206 nan 8.360 nan 0.000 0.453 112 V N 0.111 120.028 119.914 0.005 0.000 3.087 112 V HA 0.094 4.214 4.120 -0.000 0.000 0.306 112 V C -0.270 175.844 176.094 0.034 0.000 1.187 112 V CA -1.182 61.130 62.300 0.020 0.000 0.999 112 V CB 2.410 34.250 31.823 0.029 0.000 1.049 112 V HN 0.308 nan 8.190 nan 0.000 0.431 113 D N 1.936 122.363 120.400 0.044 0.000 2.426 113 D HA 0.035 4.675 4.640 -0.000 0.000 0.271 113 D C 1.223 177.555 176.300 0.053 0.000 1.376 113 D CA 0.336 54.366 54.000 0.049 0.000 1.149 113 D CB 1.300 42.127 40.800 0.045 0.000 1.118 113 D HN 0.383 nan 8.370 nan 0.000 0.529 114 V N 2.233 122.186 119.914 0.064 0.000 3.140 114 V HA -0.220 3.900 4.120 -0.000 0.000 0.269 114 V C 2.223 178.353 176.094 0.060 0.000 1.149 114 V CA 1.791 64.132 62.300 0.069 0.000 1.162 114 V CB -0.637 31.255 31.823 0.115 0.000 0.756 114 V HN 0.487 nan 8.190 nan 0.000 0.523 115 S N -1.146 114.586 115.700 0.053 0.000 2.517 115 S HA 0.124 4.594 4.470 -0.000 0.000 0.214 115 S C 1.288 175.913 174.600 0.041 0.000 0.991 115 S CA -0.179 58.048 58.200 0.045 0.000 0.906 115 S CB -0.053 63.171 63.200 0.040 0.000 0.789 115 S HN 0.593 nan 8.310 nan 0.000 0.513 116 K N 1.279 121.706 120.400 0.045 0.000 2.675 116 K HA 0.418 4.738 4.320 -0.000 0.000 0.213 116 K C -0.732 175.896 176.600 0.047 0.000 1.074 116 K CA -0.099 56.215 56.287 0.044 0.000 1.172 116 K CB 0.199 32.727 32.500 0.047 0.000 0.927 116 K HN 0.373 nan 8.250 nan 0.000 0.471 117 L N 0.301 121.551 121.223 0.045 0.000 2.325 117 L HA 0.378 4.718 4.340 -0.000 0.000 0.278 117 L C 1.587 178.483 176.870 0.044 0.000 1.023 117 L CA -0.620 54.246 54.840 0.043 0.000 0.811 117 L CB 1.596 43.685 42.059 0.049 0.000 1.249 117 L HN 0.081 nan 8.230 nan 0.000 0.431 118 R N 0.819 121.343 120.500 0.041 0.000 2.080 118 R HA -0.143 4.197 4.340 -0.000 0.000 0.236 118 R C -0.003 176.350 176.300 0.089 0.000 1.137 118 R CA 1.565 57.700 56.100 0.059 0.000 0.943 118 R CB 0.174 30.504 30.300 0.050 0.000 0.846 118 R HN 0.637 nan 8.270 nan 0.000 0.431 119 D N 0.589 121.046 120.400 0.094 0.000 2.453 119 D HA 0.206 4.846 4.640 -0.000 0.000 0.238 119 D C -2.549 173.785 176.300 0.057 0.000 1.088 119 D CA -2.548 51.499 54.000 0.078 0.000 0.854 119 D CB 1.525 42.392 40.800 0.111 0.000 1.076 119 D HN 0.059 nan 8.370 nan 0.000 0.533 120 P HA 0.138 nan 4.420 nan 0.000 0.274 120 P C -0.907 176.424 177.300 0.052 0.000 1.291 120 P CA -0.163 62.966 63.100 0.047 0.000 0.815 120 P CB 0.664 32.389 31.700 0.042 0.000 0.897 121 Q N 1.358 121.198 119.800 0.067 0.000 2.391 121 Q HA 0.270 4.610 4.340 -0.000 0.000 0.279 121 Q C -1.051 175.014 176.000 0.108 0.000 1.028 121 Q CA -0.676 55.179 55.803 0.086 0.000 0.836 121 Q CB 2.323 31.106 28.738 0.075 0.000 1.414 121 Q HN 0.565 nan 8.270 nan 0.000 0.397 122 H N 1.761 120.864 119.070 0.055 0.000 2.489 122 H HA 0.050 4.606 4.556 -0.000 0.000 0.322 122 H C 0.235 175.606 175.328 0.072 0.000 1.091 122 H CA 0.098 56.182 56.048 0.060 0.000 1.291 122 H CB 1.567 31.359 29.762 0.050 0.000 1.436 122 H HN 0.839 nan 8.280 nan 0.000 0.480 123 D N 3.670 124.015 120.400 -0.091 0.000 2.311 123 D HA -0.197 4.443 4.640 -0.000 0.000 0.204 123 D C 1.755 178.191 176.300 0.227 0.000 1.000 123 D CA 1.351 55.391 54.000 0.067 0.000 0.910 123 D CB 0.189 40.972 40.800 -0.028 0.000 0.900 123 D HN 0.621 nan 8.370 nan 0.000 0.463 124 L N -0.356 121.127 121.223 0.433 0.000 2.095 124 L HA -0.046 4.294 4.340 -0.000 0.000 0.204 124 L C 1.351 178.326 176.870 0.176 0.000 1.080 124 L CA 1.415 56.413 54.840 0.263 0.000 0.759 124 L CB -0.474 41.686 42.059 0.169 0.000 0.914 124 L HN 0.140 nan 8.230 nan 0.000 0.439 125 D N -1.571 118.928 120.400 0.165 0.000 2.370 125 D HA -0.010 4.630 4.640 -0.000 0.000 0.230 125 D C 1.655 178.020 176.300 0.109 0.000 1.143 125 D CA 0.036 54.102 54.000 0.111 0.000 0.834 125 D CB 0.187 41.034 40.800 0.079 0.000 0.944 125 D HN 0.096 nan 8.370 nan 0.000 0.504 126 R N -0.216 120.368 120.500 0.140 0.000 2.257 126 R HA 0.224 4.564 4.340 -0.000 0.000 0.195 126 R C 0.268 176.680 176.300 0.187 0.000 0.921 126 R CA 0.424 56.608 56.100 0.139 0.000 1.069 126 R CB 0.977 31.362 30.300 0.142 0.000 1.115 126 R HN 0.265 nan 8.270 nan 0.000 0.571 127 V N -2.429 117.614 119.914 0.216 0.000 3.102 127 V HA 0.442 4.562 4.120 -0.000 0.000 0.312 127 V C 0.075 176.342 176.094 0.288 0.000 1.135 127 V CA -1.023 61.459 62.300 0.304 0.000 1.022 127 V CB 2.603 34.594 31.823 0.280 0.000 1.056 127 V HN -0.072 nan 8.190 nan 0.000 0.436 128 K N 0.041 120.676 120.400 0.393 0.000 2.159 128 K HA 0.344 4.664 4.320 -0.000 0.000 0.210 128 K C 0.252 177.019 176.600 0.279 0.000 1.026 128 K CA 0.225 56.714 56.287 0.337 0.000 0.959 128 K CB 0.104 32.872 32.500 0.446 0.000 0.890 128 K HN 0.553 nan 8.250 nan 0.000 0.459 129 K N 2.306 122.907 120.400 0.334 0.000 2.284 129 K HA 0.128 4.448 4.320 -0.000 0.000 0.287 129 K C -2.296 174.412 176.600 0.180 0.000 1.081 129 K CA -1.582 54.802 56.287 0.161 0.000 0.910 129 K CB 1.212 33.687 32.500 -0.043 0.000 1.088 129 K HN -0.118 nan 8.250 nan 0.000 0.478 130 P HA -0.229 nan 4.420 nan 0.000 0.225 130 P C 0.485 177.796 177.300 0.019 0.000 1.141 130 P CA 1.207 64.355 63.100 0.080 0.000 0.774 130 P CB 0.213 31.948 31.700 0.060 0.000 0.760 131 E N -2.482 117.687 120.200 -0.051 0.000 2.473 131 E HA -0.019 4.331 4.350 -0.000 0.000 0.204 131 E C -0.282 176.033 176.600 -0.476 0.000 0.994 131 E CA 0.126 56.369 56.400 -0.262 0.000 0.945 131 E CB -0.108 29.361 29.700 -0.384 0.000 0.990 131 E HN 0.296 nan 8.360 nan 0.000 0.493 132 W N 1.474 122.819 121.300 0.075 0.000 2.393 132 W HA 0.462 5.122 4.660 -0.000 0.000 0.315 132 W C -0.771 175.825 176.519 0.128 0.000 1.009 132 W CA -0.941 56.473 57.345 0.115 0.000 1.313 132 W CB 1.710 31.296 29.460 0.209 0.000 1.269 132 W HN -0.224 nan 8.180 nan 0.000 0.420 133 V N 6.561 126.644 119.914 0.282 0.000 2.370 133 V HA 0.580 4.700 4.120 -0.000 0.000 0.283 133 V C -0.492 175.717 176.094 0.192 0.000 1.023 133 V CA -0.700 61.735 62.300 0.226 0.000 0.857 133 V CB 0.484 32.431 31.823 0.206 0.000 0.985 133 V HN 0.477 nan 8.190 nan 0.000 0.443 134 I N 7.879 128.511 120.570 0.103 0.000 2.404 134 I HA 0.608 4.777 4.170 -0.000 0.000 0.293 134 I C -0.996 175.201 176.117 0.134 0.000 0.992 134 I CA -0.686 60.629 61.300 0.025 0.000 1.149 134 I CB 1.713 39.499 38.000 -0.356 0.000 1.315 134 I HN 0.573 nan 8.210 nan 0.000 0.446 135 L N 5.115 126.414 121.223 0.126 0.000 2.622 135 L HA 0.535 4.875 4.340 -0.000 0.000 0.258 135 L C -0.736 176.130 176.870 -0.008 0.000 0.996 135 L CA -0.927 53.967 54.840 0.089 0.000 0.858 135 L CB 0.933 43.045 42.059 0.089 0.000 1.449 135 L HN 0.115 nan 8.230 nan 0.000 0.411 136 V N 1.248 121.142 119.914 -0.034 0.000 2.387 136 V HA 0.406 4.526 4.120 -0.000 0.000 0.260 136 V C 1.340 177.269 176.094 -0.274 0.000 1.054 136 V CA 0.293 62.535 62.300 -0.096 0.000 0.967 136 V CB 0.508 32.337 31.823 0.009 0.000 1.036 136 V HN 0.989 nan 8.190 nan 0.000 0.481 137 G N 4.799 113.235 108.800 -0.606 0.000 2.894 137 G HA2 0.292 4.252 3.960 -0.000 0.000 0.265 137 G HA3 0.292 4.252 3.960 -0.000 0.000 0.265 137 G C -0.097 174.577 174.900 -0.377 0.000 0.735 137 G CA 0.088 44.684 45.100 -0.839 0.000 2.064 137 G HN 0.565 nan 8.290 nan 0.000 0.590 138 V N 1.110 120.879 119.914 -0.241 0.000 2.524 138 V HA 0.175 4.295 4.120 -0.000 0.000 0.297 138 V C 0.497 176.531 176.094 -0.100 0.000 1.035 138 V CA -1.551 60.670 62.300 -0.131 0.000 0.867 138 V CB 1.117 32.888 31.823 -0.086 0.000 1.004 138 V HN 0.466 nan 8.190 nan 0.000 0.426 139 C N 4.560 123.836 119.300 -0.041 0.000 2.597 139 C HA 0.124 4.584 4.460 -0.000 0.000 0.412 139 C C 2.217 177.269 174.990 0.105 0.000 1.348 139 C CA 1.025 60.088 59.018 0.076 0.000 1.769 139 C CB 0.433 28.275 27.740 0.170 0.000 2.641 139 C HN 1.109 nan 8.230 nan 0.000 0.612 140 T N 1.626 116.289 114.554 0.181 0.000 3.113 140 T HA -0.054 4.296 4.350 -0.000 0.000 0.256 140 T C 1.489 176.245 174.700 0.093 0.000 1.131 140 T CA 1.450 63.619 62.100 0.115 0.000 1.074 140 T CB -0.494 68.454 68.868 0.135 0.000 0.944 140 T HN 0.933 nan 8.240 nan 0.000 0.516 141 H N 1.495 120.580 119.070 0.026 0.000 2.368 141 H HA 0.183 4.739 4.556 -0.000 0.000 0.303 141 H C 0.694 176.008 175.328 -0.025 0.000 1.043 141 H CA 1.098 57.134 56.048 -0.020 0.000 1.238 141 H CB -0.036 29.738 29.762 0.020 0.000 1.417 141 H HN 0.285 nan 8.280 nan 0.000 0.548 142 L N 0.292 121.449 121.223 -0.110 0.000 3.291 142 L HA 0.241 4.580 4.340 -0.000 0.000 0.307 142 L C 0.767 177.622 176.870 -0.026 0.000 1.303 142 L CA 0.331 55.070 54.840 -0.168 0.000 0.949 142 L CB 1.454 43.325 42.059 -0.314 0.000 1.375 142 L HN 0.783 nan 8.230 nan 0.000 0.596 143 G N -0.158 108.646 108.800 0.007 0.000 2.168 143 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.257 143 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.257 143 G C 0.360 175.262 174.900 0.002 0.000 0.997 143 G CA 0.264 45.365 45.100 0.001 0.000 0.708 143 G HN 0.442 nan 8.290 nan 0.000 0.520 144 c N -0.819 117.795 118.600 0.023 0.000 2.480 144 c HA 0.587 5.157 4.570 -0.000 0.000 0.358 144 c C 1.298 175.388 174.090 0.000 0.000 1.309 144 c CA -0.670 55.660 56.329 0.001 0.000 2.465 144 c CB 1.440 43.940 42.510 -0.018 0.000 2.379 144 c HN 0.364 nan 8.230 nan 0.000 0.642 145 V N 3.745 123.663 119.914 0.006 0.000 2.368 145 V HA 0.204 4.324 4.120 -0.000 0.000 0.266 145 V C -1.982 174.174 176.094 0.103 0.000 1.045 145 V CA -0.912 61.409 62.300 0.034 0.000 0.899 145 V CB 0.649 32.502 31.823 0.050 0.000 1.006 145 V HN 0.786 nan 8.190 nan 0.000 0.470 146 P HA 0.086 nan 4.420 nan 0.000 0.264 146 P C -0.119 177.371 177.300 0.317 0.000 1.183 146 P CA 0.241 63.458 63.100 0.194 0.000 0.763 146 P CB 0.391 32.161 31.700 0.116 0.000 0.807 147 I N 2.035 122.770 120.570 0.275 0.000 2.441 147 I HA 0.230 4.400 4.170 -0.000 0.000 0.287 147 I C 0.900 177.174 176.117 0.262 0.000 1.049 147 I CA -0.547 60.903 61.300 0.250 0.000 1.381 147 I CB 0.860 38.987 38.000 0.213 0.000 1.409 147 I HN 0.351 nan 8.210 nan 0.000 0.523 148 A N 5.869 128.757 122.820 0.113 0.000 2.388 148 A HA 0.302 4.622 4.320 -0.000 0.000 0.257 148 A C 0.302 177.784 177.584 -0.170 0.000 1.095 148 A CA -0.342 51.583 52.037 -0.187 0.000 0.791 148 A CB 0.056 18.901 19.000 -0.258 0.000 1.029 148 A HN 0.888 nan 8.150 nan 0.000 0.489 149 N N 0.197 118.724 118.700 -0.288 0.000 2.621 149 N HA -0.146 4.594 4.740 -0.000 0.000 0.269 149 N C -0.267 175.215 175.510 -0.047 0.000 1.154 149 N CA 1.354 54.310 53.050 -0.157 0.000 0.696 149 N CB -1.538 36.874 38.487 -0.124 0.000 0.878 149 N HN 1.620 nan 8.380 nan 0.000 0.550 150 S N -1.974 113.726 115.700 0.000 0.000 2.663 150 S HA 0.809 5.279 4.470 -0.000 0.000 0.264 150 S C 0.081 174.755 174.600 0.123 0.000 1.112 150 S CA 0.355 58.588 58.200 0.055 0.000 0.823 150 S CB 1.528 64.798 63.200 0.116 0.000 1.111 150 S HN 1.815 nan 8.310 nan 0.000 0.476 151 G N 0.578 109.416 108.800 0.064 0.000 2.756 151 G HA2 0.026 3.986 3.960 -0.000 0.000 0.678 151 G HA3 0.026 3.986 3.960 -0.000 0.000 0.678 151 G C -0.711 174.222 174.900 0.056 0.000 1.349 151 G CA -0.012 45.220 45.100 0.220 0.000 0.847 151 G HN 0.978 nan 8.290 nan 0.000 0.548 152 D N -0.098 120.264 120.400 -0.064 0.000 2.370 152 D HA 0.276 4.916 4.640 -0.000 0.000 0.230 152 D C 0.475 176.744 176.300 -0.052 0.000 1.143 152 D CA 0.466 54.410 54.000 -0.094 0.000 0.834 152 D CB 0.013 40.672 40.800 -0.236 0.000 0.944 152 D HN 0.249 nan 8.370 nan 0.000 0.504 153 F N -0.091 119.812 119.950 -0.079 0.000 2.811 153 F HA 0.263 4.790 4.527 -0.000 0.000 0.342 153 F C 1.442 177.237 175.800 -0.008 0.000 1.203 153 F CA -0.971 57.014 58.000 -0.026 0.000 1.173 153 F CB 0.536 39.550 39.000 0.023 0.000 1.094 153 F HN -0.045 nan 8.300 nan 0.000 0.510 154 G N 1.075 109.929 108.800 0.089 0.000 2.450 154 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.302 154 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.302 154 G C 0.903 175.797 174.900 -0.009 0.000 0.957 154 G CA 0.726 45.833 45.100 0.012 0.000 1.005 154 G HN 0.772 nan 8.290 nan 0.000 0.514 155 G N -1.207 107.612 108.800 0.031 0.000 2.506 155 G HA2 0.574 4.534 3.960 -0.000 0.000 0.188 155 G HA3 0.574 4.534 3.960 -0.000 0.000 0.188 155 G C -0.315 174.383 174.900 -0.337 0.000 1.780 155 G CA -0.163 44.886 45.100 -0.085 0.000 0.727 155 G HN 0.391 nan 8.290 nan 0.000 0.784 156 Y N -1.549 118.899 120.300 0.246 0.000 2.609 156 Y HA 0.688 5.238 4.550 -0.000 0.000 0.342 156 Y C -1.584 174.571 175.900 0.424 0.000 1.058 156 Y CA -1.016 57.245 58.100 0.267 0.000 1.055 156 Y CB 2.493 41.078 38.460 0.210 0.000 1.292 156 Y HN 0.374 nan 8.280 nan 0.000 0.476 157 Y N 1.175 121.698 120.300 0.372 0.000 2.361 157 Y HA 0.471 5.021 4.550 -0.000 0.000 0.328 157 Y C -1.317 174.692 175.900 0.181 0.000 1.044 157 Y CA -1.770 56.464 58.100 0.223 0.000 1.085 157 Y CB 1.275 39.831 38.460 0.160 0.000 1.194 157 Y HN 0.834 nan 8.280 nan 0.000 0.438 158 C N 10.370 129.448 119.300 -0.371 0.000 2.256 158 C HA 0.381 4.841 4.460 -0.000 0.000 0.333 158 C C -1.040 173.472 174.990 -0.798 0.000 1.183 158 C CA -1.843 56.961 59.018 -0.357 0.000 1.692 158 C CB -0.147 27.545 27.740 -0.080 0.000 2.274 158 C HN 0.779 nan 8.230 nan 0.000 0.509 159 P HA -0.036 nan 4.420 nan 0.000 0.231 159 P C 1.395 178.503 177.300 -0.320 0.000 1.158 159 P CA 1.091 63.918 63.100 -0.455 0.000 0.763 159 P CB -0.045 31.564 31.700 -0.152 0.000 0.805 160 c N -0.693 117.697 118.600 -0.350 0.000 2.508 160 c HA -0.050 4.520 4.570 -0.000 0.000 0.280 160 c C 2.009 175.676 174.090 -0.705 0.000 1.262 160 c CA 1.123 57.141 56.329 -0.518 0.000 1.706 160 c CB -1.940 40.250 42.510 -0.534 0.000 2.078 160 c HN 0.395 nan 8.230 nan 0.000 0.480 161 H N -1.288 117.745 119.070 -0.060 0.000 2.767 161 H HA 0.380 4.936 4.556 -0.000 0.000 0.260 161 H C 1.034 176.290 175.328 -0.119 0.000 1.172 161 H CA 0.544 56.563 56.048 -0.049 0.000 1.048 161 H CB -0.108 29.668 29.762 0.024 0.000 1.697 161 H HN 0.463 nan 8.280 nan 0.000 0.606 162 G N 1.248 109.960 108.800 -0.146 0.000 2.368 162 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.290 162 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.290 162 G C -0.306 174.467 174.900 -0.210 0.000 1.098 162 G CA 0.263 45.303 45.100 -0.099 0.000 1.073 162 G HN 0.327 nan 8.290 nan 0.000 0.511 163 S N 0.790 116.304 115.700 -0.311 0.000 2.525 163 S HA 0.660 5.130 4.470 -0.000 0.000 0.290 163 S C -0.135 174.259 174.600 -0.343 0.000 1.152 163 S CA -0.721 57.282 58.200 -0.328 0.000 1.072 163 S CB 0.985 64.028 63.200 -0.261 0.000 1.027 163 S HN 0.437 nan 8.310 nan 0.000 0.500 164 H N 2.066 121.018 119.070 -0.196 0.000 2.511 164 H HA 0.366 4.922 4.556 -0.000 0.000 0.328 164 H C -1.231 173.866 175.328 -0.385 0.000 1.044 164 H CA -0.158 55.813 56.048 -0.128 0.000 1.212 164 H CB 0.763 30.415 29.762 -0.184 0.000 1.428 164 H HN 0.546 nan 8.280 nan 0.000 0.483 165 Y N 1.335 121.741 120.300 0.177 0.000 2.468 165 Y HA 0.131 4.680 4.550 -0.000 0.000 0.342 165 Y C 0.598 176.631 175.900 0.221 0.000 1.021 165 Y CA -0.969 57.227 58.100 0.160 0.000 1.079 165 Y CB 1.311 39.922 38.460 0.251 0.000 1.226 165 Y HN 0.613 nan 8.280 nan 0.000 0.460 166 D N 0.224 120.828 120.400 0.341 0.000 2.478 166 D HA 0.385 5.025 4.640 -0.000 0.000 0.269 166 D C 0.795 177.272 176.300 0.295 0.000 1.232 166 D CA -0.472 53.711 54.000 0.305 0.000 1.059 166 D CB 0.626 41.583 40.800 0.262 0.000 1.104 166 D HN 0.546 nan 8.370 nan 0.000 0.566 167 A N -0.701 122.227 122.820 0.181 0.000 2.259 167 A HA -0.044 4.276 4.320 -0.000 0.000 0.212 167 A C 1.848 179.550 177.584 0.196 0.000 1.178 167 A CA 1.296 53.411 52.037 0.130 0.000 0.734 167 A CB -0.873 18.155 19.000 0.047 0.000 0.774 167 A HN 0.411 nan 8.150 nan 0.000 0.481 168 S N -1.733 114.095 115.700 0.213 0.000 2.524 168 S HA 0.372 4.842 4.470 -0.000 0.000 0.215 168 S C 1.253 175.989 174.600 0.228 0.000 0.986 168 S CA 1.165 59.482 58.200 0.194 0.000 0.911 168 S CB -0.232 63.051 63.200 0.139 0.000 0.805 168 S HN 1.765 nan 8.310 nan 0.000 0.501 169 G N 1.774 110.756 108.800 0.302 0.000 2.137 169 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.237 169 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.237 169 G C -0.080 175.007 174.900 0.311 0.000 1.002 169 G CA -0.025 45.224 45.100 0.250 0.000 0.702 169 G HN 0.550 nan 8.290 nan 0.000 0.515 170 R N -0.726 119.965 120.500 0.318 0.000 2.457 170 R HA 0.597 4.937 4.340 -0.000 0.000 0.284 170 R C 0.207 176.659 176.300 0.253 0.000 1.024 170 R CA -0.985 55.275 56.100 0.265 0.000 1.025 170 R CB 1.238 31.629 30.300 0.152 0.000 1.063 170 R HN 0.230 nan 8.270 nan 0.000 0.493 171 I N 2.601 123.253 120.570 0.138 0.000 2.452 171 I HA 0.040 4.210 4.170 -0.000 0.000 0.287 171 I C 0.580 176.575 176.117 -0.204 0.000 1.079 171 I CA 0.328 61.514 61.300 -0.190 0.000 1.387 171 I CB 0.490 38.411 38.000 -0.131 0.000 1.404 171 I HN 0.554 nan 8.210 nan 0.000 0.522 172 R N 5.738 126.004 120.500 -0.391 0.000 2.310 172 R HA 0.313 4.653 4.340 -0.000 0.000 0.199 172 R C 0.095 176.144 176.300 -0.418 0.000 0.891 172 R CA 0.104 55.916 56.100 -0.479 0.000 1.060 172 R CB 0.046 29.697 30.300 -1.082 0.000 1.188 172 R HN 0.565 nan 8.270 nan 0.000 0.607 173 K N -0.374 119.800 120.400 -0.377 0.000 2.546 173 K HA 0.441 4.761 4.320 -0.000 0.000 0.264 173 K C -0.890 175.648 176.600 -0.104 0.000 0.937 173 K CA 0.160 56.367 56.287 -0.133 0.000 0.833 173 K CB 2.109 34.621 32.500 0.021 0.000 1.378 173 K HN 0.201 nan 8.250 nan 0.000 0.432 174 G N 2.490 111.248 108.800 -0.070 0.000 2.422 174 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.607 174 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.607 174 G C -2.395 172.397 174.900 -0.179 0.000 1.270 174 G CA -0.340 44.686 45.100 -0.124 0.000 0.992 174 G HN 0.439 nan 8.290 nan 0.000 0.499 175 P HA 0.349 nan 4.420 nan 0.000 0.240 175 P C 1.041 178.128 177.300 -0.356 0.000 1.190 175 P CA 1.198 64.085 63.100 -0.356 0.000 0.781 175 P CB 0.068 31.432 31.700 -0.559 0.000 0.931 176 A N 2.956 125.589 122.820 -0.312 0.000 2.565 176 A HA 0.133 4.452 4.320 -0.000 0.000 0.237 176 A C -0.843 176.677 177.584 -0.106 0.000 1.053 176 A CA -0.532 51.426 52.037 -0.132 0.000 0.755 176 A CB -0.293 18.653 19.000 -0.090 0.000 0.980 176 A HN 0.140 nan 8.150 nan 0.000 0.506 177 P HA 0.035 nan 4.420 nan 0.000 0.216 177 P C -0.255 177.002 177.300 -0.072 0.000 1.154 177 P CA 1.149 64.104 63.100 -0.241 0.000 0.857 177 P CB 0.173 31.537 31.700 -0.559 0.000 0.787 178 Y N -0.657 119.692 120.300 0.082 0.000 2.659 178 Y HA 0.391 4.941 4.550 -0.000 0.000 0.333 178 Y C 0.993 176.992 175.900 0.165 0.000 1.064 178 Y CA -2.266 55.890 58.100 0.094 0.000 1.141 178 Y CB -0.255 38.252 38.460 0.077 0.000 1.316 178 Y HN -0.208 nan 8.280 nan 0.000 0.509 179 N N 0.884 119.789 118.700 0.343 0.000 2.525 179 N HA 0.217 4.957 4.740 -0.000 0.000 0.271 179 N C -0.390 175.259 175.510 0.232 0.000 1.194 179 N CA -0.400 52.836 53.050 0.309 0.000 0.964 179 N CB 0.701 39.314 38.487 0.209 0.000 1.126 179 N HN 0.513 nan 8.380 nan 0.000 0.452 180 L N 0.700 122.002 121.223 0.131 0.000 2.573 180 L HA -0.095 4.245 4.340 -0.000 0.000 0.290 180 L C 1.364 178.258 176.870 0.039 0.000 1.247 180 L CA 0.582 55.398 54.840 -0.040 0.000 0.876 180 L CB 0.085 42.008 42.059 -0.227 0.000 1.123 180 L HN 0.487 nan 8.230 nan 0.000 0.505 181 E N 2.003 122.223 120.200 0.032 0.000 2.360 181 E HA 0.174 4.524 4.350 -0.000 0.000 0.269 181 E C -1.160 175.479 176.600 0.066 0.000 1.022 181 E CA -0.563 55.871 56.400 0.057 0.000 0.887 181 E CB 1.081 30.814 29.700 0.055 0.000 0.990 181 E HN 0.298 nan 8.360 nan 0.000 0.426 182 V N 7.809 127.770 119.914 0.078 0.000 2.328 182 V HA 0.268 4.388 4.120 -0.000 0.000 0.278 182 V C -1.706 174.438 176.094 0.083 0.000 1.021 182 V CA -1.441 60.924 62.300 0.109 0.000 0.838 182 V CB 0.826 32.717 31.823 0.113 0.000 0.999 182 V HN 0.758 nan 8.190 nan 0.000 0.447 183 P HA 0.148 nan 4.420 nan 0.000 0.271 183 P C -0.225 177.040 177.300 -0.059 0.000 1.244 183 P CA -0.188 62.975 63.100 0.106 0.000 0.793 183 P CB 0.523 32.304 31.700 0.135 0.000 0.984 184 T N 1.932 116.448 114.554 -0.063 0.000 2.727 184 T HA 0.408 4.758 4.350 -0.000 0.000 0.298 184 T C -0.074 174.513 174.700 -0.188 0.000 0.942 184 T CA 0.074 62.044 62.100 -0.218 0.000 0.997 184 T CB -0.480 68.333 68.868 -0.093 0.000 0.917 184 T HN 0.343 nan 8.240 nan 0.000 0.487 185 Y N 0.995 121.216 120.300 -0.131 0.000 3.013 185 Y HA 0.821 5.371 4.550 -0.000 0.000 0.310 185 Y C -0.270 175.502 175.900 -0.213 0.000 1.450 185 Y CA -1.719 56.248 58.100 -0.221 0.000 1.091 185 Y CB 1.228 39.472 38.460 -0.359 0.000 1.373 185 Y HN 0.454 nan 8.280 nan 0.000 0.590 186 Q N -0.297 119.512 119.800 0.015 0.000 2.541 186 Q HA 0.299 4.639 4.340 -0.000 0.000 0.259 186 Q C -2.379 173.520 176.000 -0.169 0.000 0.974 186 Q CA -0.446 55.333 55.803 -0.041 0.000 0.955 186 Q CB 1.355 30.077 28.738 -0.026 0.000 1.517 186 Q HN 0.689 nan 8.270 nan 0.000 0.412 187 F N 3.407 123.359 119.950 0.004 0.000 2.660 187 F HA 0.146 4.673 4.527 -0.000 0.000 0.342 187 F C 1.312 177.067 175.800 -0.075 0.000 1.195 187 F CA -0.214 57.734 58.000 -0.087 0.000 1.300 187 F CB 0.620 39.562 39.000 -0.097 0.000 1.616 187 F HN 0.439 nan 8.300 nan 0.000 0.592 188 V N -0.463 119.483 119.914 0.054 0.000 3.431 188 V HA 0.417 4.537 4.120 -0.000 0.000 0.303 188 V C 0.823 176.926 176.094 0.013 0.000 1.179 188 V CA 0.568 62.883 62.300 0.027 0.000 1.284 188 V CB -1.548 30.271 31.823 -0.005 0.000 1.036 188 V HN 0.453 nan 8.190 nan 0.000 0.425 189 G N 0.282 109.098 108.800 0.026 0.000 2.663 189 G HA2 0.459 4.419 3.960 -0.000 0.000 0.299 189 G HA3 0.459 4.419 3.960 -0.000 0.000 0.299 189 G C -0.103 174.784 174.900 -0.022 0.000 1.372 189 G CA 0.258 45.354 45.100 -0.007 0.000 0.781 189 G HN 0.272 nan 8.290 nan 0.000 0.491 190 D N -1.281 119.097 120.400 -0.036 0.000 2.277 190 D HA -0.003 4.637 4.640 -0.000 0.000 0.209 190 D C 0.262 176.516 176.300 -0.075 0.000 0.970 190 D CA 1.256 55.227 54.000 -0.047 0.000 0.874 190 D CB 0.330 41.115 40.800 -0.025 0.000 0.982 190 D HN 0.485 nan 8.370 nan 0.000 0.504 191 D N 0.000 120.352 120.400 -0.080 0.000 3.256 191 D HA 0.262 4.901 4.640 -0.000 0.000 0.332 191 D C -0.671 175.550 176.300 -0.133 0.000 1.327 191 D CA -0.540 53.390 54.000 -0.116 0.000 0.735 191 D CB -0.201 40.571 40.800 -0.047 0.000 1.280 191 D HN 0.073 nan 8.370 nan 0.000 0.572 192 L N 0.592 121.734 121.223 -0.135 0.000 2.737 192 L HA 0.435 4.775 4.340 -0.000 0.000 0.261 192 L C -2.050 174.746 176.870 -0.124 0.000 0.949 192 L CA -0.774 53.986 54.840 -0.133 0.000 0.952 192 L CB 1.637 43.645 42.059 -0.086 0.000 1.337 192 L HN 0.015 nan 8.230 nan 0.000 0.430 193 V N 5.633 125.416 119.914 -0.218 0.000 2.881 193 V HA 0.839 4.959 4.120 -0.000 0.000 0.316 193 V C -1.151 174.742 176.094 -0.334 0.000 1.070 193 V CA -0.380 61.733 62.300 -0.312 0.000 0.976 193 V CB 2.377 33.838 31.823 -0.602 0.000 1.038 193 V HN 0.514 nan 8.190 nan 0.000 0.446 194 V N 6.078 125.798 119.914 -0.323 0.000 2.409 194 V HA 0.444 4.563 4.120 -0.000 0.000 0.290 194 V C -0.246 175.705 176.094 -0.238 0.000 1.017 194 V CA -0.485 61.666 62.300 -0.248 0.000 0.841 194 V CB 1.609 33.347 31.823 -0.142 0.000 1.003 194 V HN 0.700 nan 8.190 nan 0.000 0.426 195 V N 4.007 123.733 119.914 -0.314 0.000 2.743 195 V HA 0.993 5.113 4.120 -0.000 0.000 0.301 195 V C 0.807 176.801 176.094 -0.168 0.000 1.057 195 V CA 0.615 62.730 62.300 -0.309 0.000 1.006 195 V CB 1.088 32.517 31.823 -0.657 0.000 1.024 195 V HN 1.293 nan 8.190 nan 0.000 0.473 196 G N 0.000 108.806 108.800 0.009 0.000 5.446 196 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 196 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 196 G CA 0.000 45.264 45.100 0.274 0.000 0.502 196 G HN 0.000 nan 8.290 nan 0.000 0.925