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 3l73_1_R 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 0.000 176.112 176.094 0.030 0.000 1.182 1 V CA 0.000 62.326 62.300 0.043 0.000 1.235 1 V CB 0.000 31.832 31.823 0.015 0.000 1.184 2 H N 1.627 120.701 119.070 0.007 0.000 2.543 2 H HA 0.008 4.564 4.556 0.000 0.000 0.286 2 H C 1.087 176.420 175.328 0.009 0.000 1.037 2 H CA 1.870 57.923 56.048 0.008 0.000 1.250 2 H CB -0.200 29.567 29.762 0.008 0.000 1.373 2 H HN 0.778 nan 8.280 nan 0.000 0.580 3 N N 1.098 119.415 118.700 -0.638 0.000 2.331 3 N HA -0.094 4.646 4.740 0.000 0.000 0.180 3 N C 0.374 175.773 175.510 -0.185 0.000 1.019 3 N CA 0.898 53.670 53.050 -0.463 0.000 0.881 3 N CB 0.019 38.290 38.487 -0.359 0.000 0.972 3 N HN 0.421 nan 8.380 nan 0.000 0.435 4 D N 0.734 121.062 120.400 -0.120 0.000 2.349 4 D HA 0.052 4.692 4.640 0.000 0.000 0.224 4 D C 0.178 176.461 176.300 -0.028 0.000 1.029 4 D CA 0.195 54.161 54.000 -0.056 0.000 0.879 4 D CB 0.414 41.193 40.800 -0.036 0.000 0.906 4 D HN -0.040 nan 8.370 nan 0.000 0.528 5 V N 1.080 120.980 119.914 -0.022 0.000 2.427 5 V HA 0.432 4.552 4.120 0.000 0.000 0.286 5 V C 0.389 176.493 176.094 0.016 0.000 1.034 5 V CA -0.299 62.008 62.300 0.012 0.000 0.893 5 V CB 1.708 33.556 31.823 0.043 0.000 0.982 5 V HN 0.122 nan 8.190 nan 0.000 0.452 6 T N 1.285 115.853 114.554 0.023 0.000 2.916 6 T HA 0.623 4.973 4.350 0.000 0.000 0.305 6 T C -0.755 173.973 174.700 0.047 0.000 1.119 6 T CA -0.758 61.360 62.100 0.031 0.000 1.008 6 T CB 1.571 70.450 68.868 0.017 0.000 1.129 6 T HN 0.218 nan 8.240 nan 0.000 0.480 7 V N 3.457 123.413 119.914 0.070 0.000 2.508 7 V HA 0.265 4.385 4.120 0.000 0.000 0.281 7 V C -1.515 174.632 176.094 0.087 0.000 1.041 7 V CA -1.000 61.370 62.300 0.117 0.000 1.016 7 V CB -0.134 31.789 31.823 0.167 0.000 0.984 7 V HN 0.823 nan 8.190 nan 0.000 0.478 8 P HA 0.067 nan 4.420 nan 0.000 0.273 8 P C -0.655 176.553 177.300 -0.153 0.000 1.258 8 P CA -0.305 62.730 63.100 -0.110 0.000 0.802 8 P CB 0.314 31.875 31.700 -0.231 0.000 1.040 9 D N -0.640 119.634 120.400 -0.209 0.000 2.249 9 D HA 0.176 4.816 4.640 0.000 0.000 0.246 9 D C -0.733 175.406 176.300 -0.269 0.000 1.114 9 D CA -0.127 53.795 54.000 -0.130 0.000 0.854 9 D CB -0.027 40.728 40.800 -0.075 0.000 1.132 9 D HN 0.133 nan 8.370 nan 0.000 0.461 10 F N 2.152 122.156 119.950 0.091 0.000 2.837 10 F HA 0.174 4.701 4.527 0.000 0.000 0.298 10 F C 2.007 177.877 175.800 0.117 0.000 1.161 10 F CA -0.277 57.828 58.000 0.174 0.000 1.353 10 F CB 0.301 39.394 39.000 0.156 0.000 0.951 10 F HN 0.303 nan 8.300 nan 0.000 0.508 11 S N 0.511 116.272 115.700 0.101 0.000 2.368 11 S HA -0.198 4.272 4.470 0.000 0.000 0.225 11 S C 2.466 177.039 174.600 -0.045 0.000 1.030 11 S CA 1.189 59.410 58.200 0.034 0.000 0.999 11 S CB -0.268 62.924 63.200 -0.014 0.000 0.844 11 S HN 0.477 nan 8.310 nan 0.000 0.459 12 A N -0.077 122.626 122.820 -0.195 0.000 2.139 12 A HA -0.107 4.213 4.320 0.000 0.000 0.221 12 A C 1.481 178.740 177.584 -0.542 0.000 1.159 12 A CA 1.445 53.202 52.037 -0.467 0.000 0.662 12 A CB -0.530 18.001 19.000 -0.781 0.000 0.796 12 A HN 0.671 nan 8.150 nan 0.000 0.463 13 Y N -2.058 118.296 120.300 0.090 0.000 2.512 13 Y HA 0.298 4.848 4.550 0.000 0.000 0.268 13 Y C 1.040 176.987 175.900 0.078 0.000 1.102 13 Y CA -0.815 57.344 58.100 0.099 0.000 1.261 13 Y CB 0.008 38.568 38.460 0.167 0.000 1.250 13 Y HN 0.017 nan 8.280 nan 0.000 0.506 14 R N 2.021 122.665 120.500 0.240 0.000 2.678 14 R HA 0.053 4.393 4.340 0.000 0.000 0.264 14 R C 0.233 176.578 176.300 0.076 0.000 0.995 14 R CA 0.166 56.348 56.100 0.137 0.000 1.098 14 R CB 0.367 30.736 30.300 0.115 0.000 0.949 14 R HN 0.179 nan 8.270 nan 0.000 0.422 15 R N 1.429 121.955 120.500 0.043 0.000 2.637 15 R HA -0.061 4.279 4.340 0.000 0.000 0.269 15 R C 1.401 177.701 176.300 0.001 0.000 1.089 15 R CA -0.279 55.828 56.100 0.012 0.000 1.177 15 R CB 0.382 30.677 30.300 -0.009 0.000 1.091 15 R HN 0.748 nan 8.270 nan 0.000 0.540 16 E N 1.318 121.506 120.200 -0.019 0.000 2.049 16 E HA -0.284 4.066 4.350 0.000 0.000 0.198 16 E C 0.419 177.008 176.600 -0.018 0.000 1.007 16 E CA 1.893 58.279 56.400 -0.022 0.000 0.809 16 E CB 0.070 29.747 29.700 -0.039 0.000 0.749 16 E HN 0.490 nan 8.360 nan 0.000 0.450 17 D N 0.182 120.567 120.400 -0.024 0.000 2.312 17 D HA -0.093 4.547 4.640 0.000 0.000 0.211 17 D C 1.386 177.681 176.300 -0.009 0.000 0.964 17 D CA 1.082 55.070 54.000 -0.019 0.000 0.877 17 D CB 0.468 41.252 40.800 -0.025 0.000 0.924 17 D HN 0.271 nan 8.370 nan 0.000 0.515 18 V N -1.552 118.361 119.914 -0.003 0.000 2.940 18 V HA 0.305 4.425 4.120 0.000 0.000 0.366 18 V C 1.243 177.347 176.094 0.018 0.000 1.353 18 V CA -0.278 62.026 62.300 0.006 0.000 1.232 18 V CB 0.503 32.329 31.823 0.004 0.000 1.278 18 V HN -0.182 nan 8.190 nan 0.000 0.546 19 M N 1.321 120.929 119.600 0.014 0.000 2.394 19 M HA 0.340 4.820 4.480 0.000 0.000 0.266 19 M C 0.739 177.050 176.300 0.018 0.000 1.098 19 M CA 1.133 56.445 55.300 0.020 0.000 1.149 19 M CB 0.032 32.638 32.600 0.009 0.000 1.369 19 M HN 0.558 nan 8.290 nan 0.000 0.450 20 D N 0.287 120.693 120.400 0.011 0.000 2.339 20 D HA 0.386 5.026 4.640 0.000 0.000 0.241 20 D C 0.866 177.173 176.300 0.012 0.000 1.183 20 D CA 0.270 54.276 54.000 0.009 0.000 0.859 20 D CB 1.154 41.956 40.800 0.003 0.000 1.067 20 D HN 0.311 nan 8.370 nan 0.000 0.484 21 A N 3.040 125.869 122.820 0.015 0.000 2.225 21 A HA -0.071 4.249 4.320 0.000 0.000 0.215 21 A C 1.573 179.164 177.584 0.012 0.000 1.164 21 A CA 1.505 53.552 52.037 0.018 0.000 0.710 21 A CB -0.505 18.507 19.000 0.020 0.000 0.780 21 A HN 0.623 nan 8.150 nan 0.000 0.473 22 T N -4.165 110.395 114.554 0.009 0.000 3.215 22 T HA 0.346 4.696 4.350 0.000 0.000 0.271 22 T C 0.094 174.797 174.700 0.005 0.000 1.012 22 T CA 0.096 62.200 62.100 0.006 0.000 0.899 22 T CB 0.014 68.885 68.868 0.005 0.000 1.089 22 T HN 0.052 nan 8.240 nan 0.000 0.552 23 T N 1.723 116.280 114.554 0.005 0.000 2.848 23 T HA 0.514 4.864 4.350 0.000 0.000 0.285 23 T C -0.317 174.385 174.700 0.003 0.000 0.995 23 T CA -0.561 61.541 62.100 0.003 0.000 0.970 23 T CB 1.773 70.642 68.868 0.001 0.000 0.976 23 T HN 0.217 nan 8.240 nan 0.000 0.441 24 S N 1.883 117.584 115.700 0.002 0.000 2.546 24 S HA 0.041 4.511 4.470 0.000 0.000 0.290 24 S C 1.599 176.199 174.600 0.000 0.000 1.262 24 S CA -0.174 58.027 58.200 0.002 0.000 1.083 24 S CB 0.031 63.233 63.200 0.002 0.000 0.859 24 S HN 0.791 nan 8.310 nan 0.000 0.495 25 S N 4.725 120.425 115.700 0.000 0.000 2.481 25 S HA -0.063 4.407 4.470 0.000 0.000 0.231 25 S C 1.627 176.225 174.600 -0.004 0.000 0.996 25 S CA 0.078 58.277 58.200 -0.003 0.000 0.942 25 S CB -0.193 63.005 63.200 -0.004 0.000 0.768 25 S HN 0.763 nan 8.310 nan 0.000 0.520 26 Q N 2.087 121.886 119.800 -0.001 0.000 2.135 26 Q HA -0.110 4.230 4.340 0.000 0.000 0.204 26 Q C 2.596 178.596 176.000 0.001 0.000 0.981 26 Q CA 2.191 57.994 55.803 0.000 0.000 0.856 26 Q CB -1.649 27.091 28.738 0.002 0.000 0.902 26 Q HN 0.914 nan 8.270 nan 0.000 0.425 27 T N -0.990 113.564 114.554 0.000 0.000 2.720 27 T HA -0.138 4.212 4.350 0.000 0.000 0.268 27 T C 1.925 176.624 174.700 -0.001 0.000 1.037 27 T CA 1.802 63.903 62.100 0.001 0.000 1.144 27 T CB -0.438 68.430 68.868 -0.000 0.000 0.864 27 T HN 0.333 nan 8.240 nan 0.000 0.444 28 S N 1.328 117.026 115.700 -0.005 0.000 2.575 28 S HA 0.119 4.589 4.470 0.000 0.000 0.215 28 S C 2.125 176.719 174.600 -0.009 0.000 0.966 28 S CA 0.448 58.643 58.200 -0.009 0.000 0.911 28 S CB -0.450 62.742 63.200 -0.014 0.000 0.780 28 S HN 0.760 nan 8.310 nan 0.000 0.514 29 S N 2.970 118.667 115.700 -0.006 0.000 2.343 29 S HA -0.186 4.284 4.470 0.000 0.000 0.219 29 S C 1.735 176.333 174.600 -0.004 0.000 1.033 29 S CA 1.087 59.282 58.200 -0.009 0.000 1.014 29 S CB -0.886 62.312 63.200 -0.004 0.000 0.915 29 S HN 0.640 nan 8.310 nan 0.000 0.435 30 E N 1.329 121.535 120.200 0.010 0.000 2.171 30 E HA -0.200 4.150 4.350 0.000 0.000 0.197 30 E C 1.649 178.266 176.600 0.029 0.000 0.997 30 E CA 1.414 57.829 56.400 0.025 0.000 0.810 30 E CB -0.386 29.332 29.700 0.030 0.000 0.738 30 E HN 0.578 nan 8.360 nan 0.000 0.467 31 D N 0.518 120.929 120.400 0.019 0.000 2.084 31 D HA -0.071 4.569 4.640 0.000 0.000 0.196 31 D C 2.005 178.326 176.300 0.035 0.000 0.985 31 D CA 0.894 54.909 54.000 0.025 0.000 0.826 31 D CB -0.119 40.682 40.800 0.000 0.000 0.978 31 D HN 0.062 nan 8.370 nan 0.000 0.456 32 R N 0.426 120.927 120.500 0.003 0.000 2.120 32 R HA -0.052 4.288 4.340 0.000 0.000 0.234 32 R C 2.164 178.453 176.300 -0.019 0.000 1.123 32 R CA 0.993 57.094 56.100 0.001 0.000 0.975 32 R CB 0.048 30.332 30.300 -0.027 0.000 0.866 32 R HN 0.172 nan 8.270 nan 0.000 0.446 33 K N -0.533 119.816 120.400 -0.086 0.000 2.067 33 K HA 0.020 4.340 4.320 0.000 0.000 0.203 33 K C 2.175 178.665 176.600 -0.182 0.000 1.048 33 K CA 0.984 57.100 56.287 -0.284 0.000 0.954 33 K CB -0.109 32.238 32.500 -0.256 0.000 0.737 33 K HN 0.228 nan 8.250 nan 0.000 0.444 34 G N 0.832 109.647 108.800 0.025 0.000 2.479 34 G HA2 -0.266 3.694 3.960 0.000 0.000 0.220 34 G HA3 -0.266 3.694 3.960 0.000 0.000 0.220 34 G C 1.243 176.222 174.900 0.131 0.000 1.115 34 G CA 0.527 45.697 45.100 0.115 0.000 0.757 34 G HN 0.218 nan 8.290 nan 0.000 0.560 35 F N 1.610 121.543 119.950 -0.028 0.000 2.147 35 F HA 0.111 4.638 4.527 0.000 0.000 0.291 35 F C 2.811 178.602 175.800 -0.016 0.000 1.093 35 F CA 1.506 59.496 58.000 -0.016 0.000 1.263 35 F CB -0.295 38.688 39.000 -0.029 0.000 1.036 35 F HN 0.110 nan 8.300 nan 0.000 0.481 36 S N -0.406 115.244 115.700 -0.084 0.000 2.368 36 S HA -0.207 4.263 4.470 0.000 0.000 0.225 36 S C 1.965 176.505 174.600 -0.100 0.000 1.030 36 S CA 1.473 59.562 58.200 -0.184 0.000 0.999 36 S CB -0.823 62.295 63.200 -0.138 0.000 0.844 36 S HN 0.535 nan 8.310 nan 0.000 0.459 37 Y N 0.489 120.740 120.300 -0.081 0.000 2.352 37 Y HA -0.067 4.483 4.550 0.000 0.000 0.292 37 Y C 2.323 178.161 175.900 -0.103 0.000 1.136 37 Y CA 0.151 58.209 58.100 -0.070 0.000 1.227 37 Y CB -0.096 38.346 38.460 -0.030 0.000 0.991 37 Y HN 0.215 nan 8.280 nan 0.000 0.545 38 L N -0.512 120.717 121.223 0.010 0.000 2.093 38 L HA -0.134 4.206 4.340 0.000 0.000 0.208 38 L C 2.018 178.806 176.870 -0.138 0.000 1.085 38 L CA 1.249 56.050 54.840 -0.065 0.000 0.755 38 L CB -0.715 41.289 42.059 -0.092 0.000 0.904 38 L HN -0.050 nan 8.230 nan 0.000 0.435 39 V N -0.557 119.204 119.914 -0.255 0.000 2.261 39 V HA -0.310 3.810 4.120 0.000 0.000 0.246 39 V C 2.488 178.518 176.094 -0.106 0.000 1.047 39 V CA 2.319 64.479 62.300 -0.233 0.000 1.015 39 V CB -1.166 30.475 31.823 -0.304 0.000 0.642 39 V HN 0.533 nan 8.190 nan 0.000 0.446 40 T N 0.533 115.053 114.554 -0.056 0.000 2.635 40 T HA -0.249 4.101 4.350 0.000 0.000 0.267 40 T C 2.065 176.751 174.700 -0.023 0.000 1.040 40 T CA 1.956 64.049 62.100 -0.012 0.000 1.156 40 T CB -0.600 68.298 68.868 0.049 0.000 0.863 40 T HN 0.582 nan 8.240 nan 0.000 0.430 41 A N 1.097 123.904 122.820 -0.023 0.000 1.948 41 A HA -0.188 4.132 4.320 0.000 0.000 0.220 41 A C 2.543 180.109 177.584 -0.030 0.000 1.177 41 A CA 2.347 54.366 52.037 -0.031 0.000 0.636 41 A CB -1.301 17.683 19.000 -0.027 0.000 0.815 41 A HN 0.522 nan 8.150 nan 0.000 0.449 42 T N 0.087 114.617 114.554 -0.040 0.000 2.777 42 T HA 0.035 4.385 4.350 0.000 0.000 0.266 42 T C 2.235 176.917 174.700 -0.030 0.000 1.040 42 T CA 1.432 63.509 62.100 -0.039 0.000 1.141 42 T CB -0.448 68.387 68.868 -0.054 0.000 0.868 42 T HN 0.627 nan 8.240 nan 0.000 0.444 43 A N 0.761 123.563 122.820 -0.030 0.000 1.908 43 A HA -0.155 4.165 4.320 0.000 0.000 0.218 43 A C 2.694 180.273 177.584 -0.009 0.000 1.181 43 A CA 1.639 53.665 52.037 -0.019 0.000 0.627 43 A CB -1.390 17.599 19.000 -0.019 0.000 0.818 43 A HN 0.640 nan 8.150 nan 0.000 0.445 44 C N -1.351 117.942 119.300 -0.013 0.000 2.442 44 C HA -0.092 4.368 4.460 0.000 0.000 0.279 44 C C 2.689 177.682 174.990 0.004 0.000 1.237 44 C CA 1.052 60.065 59.018 -0.008 0.000 1.722 44 C CB -1.419 26.311 27.740 -0.017 0.000 2.056 44 C HN 0.468 nan 8.230 nan 0.000 0.469 45 V N 1.628 121.543 119.914 0.001 0.000 2.324 45 V HA -0.283 3.837 4.120 0.000 0.000 0.250 45 V C 2.682 178.800 176.094 0.040 0.000 1.060 45 V CA 2.390 64.699 62.300 0.014 0.000 1.042 45 V CB -1.330 30.491 31.823 -0.003 0.000 0.650 45 V HN 0.651 nan 8.190 nan 0.000 0.450 46 A N -0.607 122.227 122.820 0.023 0.000 1.930 46 A HA -0.176 4.144 4.320 0.000 0.000 0.217 46 A C 2.376 180.013 177.584 0.089 0.000 1.175 46 A CA 2.281 54.342 52.037 0.041 0.000 0.627 46 A CB -0.733 18.270 19.000 0.005 0.000 0.815 46 A HN 0.517 nan 8.150 nan 0.000 0.443 47 T N -0.003 114.580 114.554 0.049 0.000 2.896 47 T HA 0.132 4.482 4.350 0.000 0.000 0.263 47 T C 2.185 176.904 174.700 0.033 0.000 1.050 47 T CA 1.089 63.211 62.100 0.035 0.000 1.140 47 T CB -0.301 68.573 68.868 0.010 0.000 0.877 47 T HN 0.539 nan 8.240 nan 0.000 0.457 48 A N 0.436 123.279 122.820 0.038 0.000 2.070 48 A HA -0.064 4.256 4.320 0.000 0.000 0.220 48 A C 1.986 179.593 177.584 0.038 0.000 1.159 48 A CA 1.206 53.257 52.037 0.023 0.000 0.656 48 A CB -0.779 18.235 19.000 0.023 0.000 0.800 48 A HN 0.603 nan 8.150 nan 0.000 0.453 49 Y N 0.371 120.650 120.300 -0.036 0.000 2.114 49 Y HA 0.044 4.594 4.550 0.000 0.000 0.284 49 Y C 2.671 178.542 175.900 -0.048 0.000 1.119 49 Y CA 1.294 59.372 58.100 -0.037 0.000 1.108 49 Y CB -0.820 37.621 38.460 -0.031 0.000 0.995 49 Y HN 0.270 nan 8.280 nan 0.000 0.491 50 A N 1.063 123.871 122.820 -0.020 0.000 1.903 50 A HA -0.269 4.051 4.320 0.000 0.000 0.219 50 A C 2.423 179.890 177.584 -0.196 0.000 1.191 50 A CA 2.732 54.692 52.037 -0.127 0.000 0.638 50 A CB -1.728 17.274 19.000 0.004 0.000 0.823 50 A HN 0.710 nan 8.150 nan 0.000 0.451 51 A N -0.360 122.381 122.820 -0.132 0.000 1.858 51 A HA -0.195 4.125 4.320 0.000 0.000 0.216 51 A C 2.181 179.660 177.584 -0.175 0.000 1.190 51 A CA 2.198 54.152 52.037 -0.139 0.000 0.617 51 A CB -0.540 18.409 19.000 -0.084 0.000 0.827 51 A HN 0.434 nan 8.150 nan 0.000 0.443 52 K N 0.326 120.627 120.400 -0.166 0.000 2.089 52 K HA -0.228 4.092 4.320 0.000 0.000 0.210 52 K C 1.678 178.147 176.600 -0.218 0.000 1.048 52 K CA 2.118 58.305 56.287 -0.167 0.000 0.926 52 K CB -0.628 31.784 32.500 -0.148 0.000 0.714 52 K HN 0.561 nan 8.250 nan 0.000 0.448 53 N N 0.424 118.935 118.700 -0.315 0.000 2.062 53 N HA -0.136 4.604 4.740 0.000 0.000 0.191 53 N C 2.041 177.377 175.510 -0.290 0.000 1.042 53 N CA 1.581 54.443 53.050 -0.314 0.000 0.845 53 N CB -0.421 37.814 38.487 -0.420 0.000 1.024 53 N HN 0.004 nan 8.380 nan 0.000 0.424 54 V N 1.596 121.300 119.914 -0.351 0.000 2.332 54 V HA -0.186 3.934 4.120 0.000 0.000 0.248 54 V C 2.573 178.317 176.094 -0.584 0.000 1.055 54 V CA 1.283 63.250 62.300 -0.555 0.000 1.038 54 V CB -0.579 30.887 31.823 -0.594 0.000 0.651 54 V HN 0.060 nan 8.190 nan 0.000 0.450 55 V N -0.378 119.333 119.914 -0.337 0.000 2.295 55 V HA -0.287 3.833 4.120 0.000 0.000 0.246 55 V C 2.579 178.611 176.094 -0.104 0.000 1.049 55 V CA 2.648 64.838 62.300 -0.182 0.000 1.024 55 V CB -1.001 30.757 31.823 -0.108 0.000 0.648 55 V HN 0.606 nan 8.190 nan 0.000 0.447 56 T N -0.338 114.143 114.554 -0.120 0.000 2.635 56 T HA -0.316 4.034 4.350 0.000 0.000 0.267 56 T C 1.933 176.615 174.700 -0.031 0.000 1.040 56 T CA 2.126 64.183 62.100 -0.071 0.000 1.156 56 T CB -0.294 68.518 68.868 -0.093 0.000 0.863 56 T HN 0.590 nan 8.240 nan 0.000 0.430 57 Q N -0.161 119.604 119.800 -0.059 0.000 2.020 57 Q HA -0.048 4.292 4.340 0.000 0.000 0.202 57 Q C 2.217 178.354 176.000 0.229 0.000 0.982 57 Q CA 1.562 57.391 55.803 0.043 0.000 0.838 57 Q CB -0.381 28.360 28.738 0.004 0.000 0.899 57 Q HN 0.572 nan 8.270 nan 0.000 0.423 58 F N 0.454 120.384 119.950 -0.033 0.000 2.075 58 F HA -0.250 4.277 4.527 0.000 0.000 0.297 58 F C 2.329 178.113 175.800 -0.027 0.000 1.113 58 F CA 0.047 58.031 58.000 -0.028 0.000 1.218 58 F CB -0.168 38.815 39.000 -0.027 0.000 0.984 58 F HN 0.094 nan 8.300 nan 0.000 0.472 59 I N 0.650 121.323 120.570 0.173 0.000 2.113 59 I HA -0.364 3.806 4.170 0.000 0.000 0.242 59 I C 2.763 178.913 176.117 0.054 0.000 1.064 59 I CA 2.104 63.452 61.300 0.080 0.000 1.320 59 I CB -1.664 36.359 38.000 0.039 0.000 1.028 59 I HN 0.169 nan 8.210 nan 0.000 0.406 60 S N 0.649 116.380 115.700 0.051 0.000 2.469 60 S HA -0.150 4.320 4.470 0.000 0.000 0.238 60 S C 2.140 176.758 174.600 0.030 0.000 0.998 60 S CA 1.519 59.738 58.200 0.031 0.000 0.957 60 S CB -0.592 62.622 63.200 0.023 0.000 0.764 60 S HN 0.589 nan 8.310 nan 0.000 0.514 61 S N 0.830 116.558 115.700 0.046 0.000 2.474 61 S HA 0.116 4.586 4.470 0.000 0.000 0.235 61 S C 1.588 176.183 174.600 -0.007 0.000 0.997 61 S CA 0.684 58.894 58.200 0.017 0.000 0.949 61 S CB -0.616 62.584 63.200 -0.000 0.000 0.766 61 S HN 0.625 nan 8.310 nan 0.000 0.517 62 L N 1.912 123.134 121.223 -0.003 0.000 2.567 62 L HA 0.214 4.554 4.340 0.000 0.000 0.225 62 L C 1.359 178.220 176.870 -0.015 0.000 1.119 62 L CA 0.087 54.919 54.840 -0.014 0.000 0.871 62 L CB -0.131 41.921 42.059 -0.012 0.000 1.036 62 L HN 0.432 nan 8.230 nan 0.000 0.459 63 S N 0.103 115.797 115.700 -0.009 0.000 2.655 63 S HA 0.539 5.009 4.470 0.000 0.000 0.265 63 S C 0.497 175.086 174.600 -0.018 0.000 1.240 63 S CA -0.534 57.657 58.200 -0.013 0.000 0.986 63 S CB 1.249 64.444 63.200 -0.009 0.000 0.985 63 S HN 0.113 nan 8.310 nan 0.000 0.562 64 A N 1.771 124.578 122.820 -0.022 0.000 2.584 64 A HA 0.418 4.738 4.320 0.000 0.000 0.239 64 A C 0.873 178.444 177.584 -0.022 0.000 1.043 64 A CA 0.051 52.072 52.037 -0.027 0.000 0.756 64 A CB -0.992 17.989 19.000 -0.031 0.000 0.963 64 A HN 1.325 nan 8.150 nan 0.000 0.511 65 S N 2.202 117.888 115.700 -0.024 0.000 2.632 65 S HA 0.551 5.021 4.470 0.000 0.000 0.271 65 S C 1.432 176.021 174.600 -0.019 0.000 1.260 65 S CA -0.239 57.949 58.200 -0.020 0.000 1.010 65 S CB 1.352 64.538 63.200 -0.022 0.000 0.965 65 S HN 1.766 nan 8.310 nan 0.000 0.534 66 A N 1.953 124.765 122.820 -0.014 0.000 1.929 66 A HA -0.299 4.021 4.320 0.000 0.000 0.221 66 A C 1.959 179.535 177.584 -0.014 0.000 1.211 66 A CA 2.345 54.375 52.037 -0.011 0.000 0.657 66 A CB -1.405 17.590 19.000 -0.008 0.000 0.827 66 A HN 1.028 nan 8.150 nan 0.000 0.462 67 D N -0.358 120.032 120.400 -0.017 0.000 2.144 67 D HA -0.099 4.541 4.640 0.000 0.000 0.200 67 D C 1.877 178.161 176.300 -0.026 0.000 0.978 67 D CA 1.659 55.648 54.000 -0.019 0.000 0.833 67 D CB -0.891 39.897 40.800 -0.021 0.000 0.961 67 D HN 0.300 nan 8.370 nan 0.000 0.470 68 V N 1.249 121.144 119.914 -0.031 0.000 2.307 68 V HA -0.180 3.940 4.120 0.000 0.000 0.245 68 V C 2.866 178.936 176.094 -0.040 0.000 1.045 68 V CA 1.041 63.315 62.300 -0.043 0.000 1.024 68 V CB -0.581 31.213 31.823 -0.048 0.000 0.651 68 V HN 0.168 nan 8.190 nan 0.000 0.449 69 L N 0.352 121.558 121.223 -0.028 0.000 2.191 69 L HA -0.133 4.207 4.340 0.000 0.000 0.212 69 L C 2.641 179.505 176.870 -0.009 0.000 1.103 69 L CA 1.200 56.029 54.840 -0.018 0.000 0.769 69 L CB -0.756 41.296 42.059 -0.011 0.000 0.908 69 L HN 0.371 nan 8.230 nan 0.000 0.438 70 A N 0.037 122.851 122.820 -0.011 0.000 2.076 70 A HA -0.105 4.215 4.320 0.000 0.000 0.220 70 A C 1.885 179.470 177.584 0.003 0.000 1.160 70 A CA 1.266 53.301 52.037 -0.003 0.000 0.653 70 A CB -0.409 18.587 19.000 -0.006 0.000 0.801 70 A HN 0.490 nan 8.150 nan 0.000 0.455 71 L N -1.282 119.935 121.223 -0.010 0.000 2.857 71 L HA 0.163 4.503 4.340 0.000 0.000 0.249 71 L C 2.032 178.894 176.870 -0.013 0.000 1.172 71 L CA 0.471 55.306 54.840 -0.009 0.000 0.980 71 L CB 0.062 42.093 42.059 -0.046 0.000 1.299 71 L HN 0.345 nan 8.230 nan 0.000 0.535 72 S N 1.550 117.254 115.700 0.007 0.000 2.365 72 S HA -0.124 4.346 4.470 0.000 0.000 0.225 72 S C 0.871 175.584 174.600 0.189 0.000 1.039 72 S CA 1.286 59.503 58.200 0.029 0.000 1.033 72 S CB 0.094 63.312 63.200 0.030 0.000 0.887 72 S HN 0.585 nan 8.310 nan 0.000 0.447 73 K N -0.403 120.124 120.400 0.212 0.000 2.482 73 K HA 0.639 4.959 4.320 0.000 0.000 0.257 73 K C -1.277 175.429 176.600 0.177 0.000 0.969 73 K CA -0.936 55.530 56.287 0.298 0.000 0.842 73 K CB 1.675 34.252 32.500 0.129 0.000 1.359 73 K HN 0.278 nan 8.250 nan 0.000 0.441 74 I N 1.227 121.834 120.570 0.062 0.000 2.509 74 I HA 0.220 4.390 4.170 0.000 0.000 0.293 74 I C -1.176 174.829 176.117 -0.188 0.000 1.020 74 I CA -0.694 60.579 61.300 -0.045 0.000 1.088 74 I CB 2.017 40.002 38.000 -0.025 0.000 1.267 74 I HN 0.873 nan 8.210 nan 0.000 0.430 75 E N 7.977 128.076 120.200 -0.169 0.000 2.145 75 E HA 0.552 4.902 4.350 0.000 0.000 0.270 75 E C -1.450 174.987 176.600 -0.272 0.000 0.906 75 E CA -0.704 55.572 56.400 -0.206 0.000 0.761 75 E CB 1.929 31.549 29.700 -0.132 0.000 1.116 75 E HN 0.506 nan 8.360 nan 0.000 0.408 76 I N 2.589 122.939 120.570 -0.367 0.000 2.493 76 I HA 0.289 4.459 4.170 0.000 0.000 0.298 76 I C 0.013 175.953 176.117 -0.296 0.000 0.998 76 I CA -1.150 59.871 61.300 -0.465 0.000 1.137 76 I CB 1.889 39.424 38.000 -0.775 0.000 1.310 76 I HN 0.508 nan 8.210 nan 0.000 0.445 77 K N 5.659 125.941 120.400 -0.197 0.000 2.263 77 K HA 0.346 4.666 4.320 0.000 0.000 0.282 77 K C 0.757 177.305 176.600 -0.086 0.000 1.089 77 K CA -0.398 55.827 56.287 -0.103 0.000 0.907 77 K CB 0.702 33.183 32.500 -0.031 0.000 1.148 77 K HN 0.653 nan 8.250 nan 0.000 0.470 78 L N 2.275 123.404 121.223 -0.156 0.000 2.263 78 L HA -0.209 4.131 4.340 0.000 0.000 0.216 78 L C 1.714 178.654 176.870 0.117 0.000 1.111 78 L CA 0.920 55.650 54.840 -0.183 0.000 0.773 78 L CB -0.318 41.596 42.059 -0.242 0.000 0.906 78 L HN 0.614 nan 8.230 nan 0.000 0.439 79 S N -0.833 114.921 115.700 0.090 0.000 2.423 79 S HA -0.183 4.287 4.470 0.000 0.000 0.231 79 S C 1.683 176.364 174.600 0.136 0.000 1.014 79 S CA 1.183 59.455 58.200 0.119 0.000 0.965 79 S CB -0.207 63.040 63.200 0.078 0.000 0.785 79 S HN 0.525 nan 8.310 nan 0.000 0.495 80 D N 0.910 121.389 120.400 0.131 0.000 2.323 80 D HA 0.021 4.661 4.640 0.000 0.000 0.209 80 D C 0.123 176.542 176.300 0.198 0.000 0.973 80 D CA 0.340 54.429 54.000 0.150 0.000 0.874 80 D CB 0.153 41.045 40.800 0.153 0.000 0.930 80 D HN 0.308 nan 8.370 nan 0.000 0.521 81 I N 3.597 124.321 120.570 0.257 0.000 2.330 81 I HA 0.233 4.403 4.170 0.000 0.000 0.286 81 I C -2.130 174.249 176.117 0.436 0.000 1.025 81 I CA -1.878 59.631 61.300 0.348 0.000 1.197 81 I CB 1.897 40.160 38.000 0.439 0.000 1.358 81 I HN -0.133 nan 8.210 nan 0.000 0.467 82 P HA 0.217 nan 4.420 nan 0.000 0.278 82 P C -0.536 176.955 177.300 0.318 0.000 1.266 82 P CA -0.528 62.781 63.100 0.349 0.000 0.807 82 P CB 1.003 32.801 31.700 0.164 0.000 1.094 83 E N -0.544 119.615 120.200 -0.069 0.000 2.383 83 E HA 0.295 4.645 4.350 0.000 0.000 0.264 83 E C 0.998 177.506 176.600 -0.153 0.000 1.050 83 E CA 0.522 56.650 56.400 -0.454 0.000 0.896 83 E CB -0.157 29.121 29.700 -0.703 0.000 0.982 83 E HN 0.806 nan 8.360 nan 0.000 0.424 84 G N 2.426 111.152 108.800 -0.123 0.000 2.168 84 G HA2 -0.241 3.719 3.960 0.000 0.000 0.263 84 G HA3 -0.241 3.719 3.960 0.000 0.000 0.263 84 G C -0.139 174.750 174.900 -0.019 0.000 0.977 84 G CA 0.162 45.222 45.100 -0.067 0.000 0.659 84 G HN 0.281 nan 8.290 nan 0.000 0.533 85 K N 0.158 120.577 120.400 0.033 0.000 2.545 85 K HA 0.355 4.675 4.320 0.000 0.000 0.252 85 K C -0.666 175.993 176.600 0.098 0.000 0.948 85 K CA -1.018 55.300 56.287 0.052 0.000 0.827 85 K CB 1.389 33.927 32.500 0.063 0.000 1.128 85 K HN 0.209 nan 8.250 nan 0.000 0.429 86 N N 1.582 120.310 118.700 0.046 0.000 2.458 86 N HA 0.202 4.942 4.740 0.000 0.000 0.270 86 N C -1.027 174.508 175.510 0.042 0.000 1.102 86 N CA -0.197 52.888 53.050 0.057 0.000 0.967 86 N CB 0.741 39.203 38.487 -0.042 0.000 1.078 86 N HN 0.161 nan 8.380 nan 0.000 0.471 87 V N 2.188 122.156 119.914 0.090 0.000 2.448 87 V HA 0.756 4.876 4.120 0.000 0.000 0.295 87 V C -0.059 175.979 176.094 -0.092 0.000 1.025 87 V CA -1.007 61.259 62.300 -0.057 0.000 0.859 87 V CB 1.082 32.863 31.823 -0.069 0.000 0.988 87 V HN 0.831 nan 8.190 nan 0.000 0.431 88 A N 4.941 127.649 122.820 -0.186 0.000 2.318 88 A HA 0.951 5.271 4.320 0.000 0.000 0.324 88 A C -1.073 176.314 177.584 -0.330 0.000 1.170 88 A CA -0.300 51.757 52.037 0.033 0.000 0.810 88 A CB 0.666 19.898 19.000 0.386 0.000 1.198 88 A HN 0.598 nan 8.150 nan 0.000 0.484 89 F N 0.434 120.449 119.950 0.108 0.000 2.639 89 F HA 0.569 5.096 4.527 0.000 0.000 0.339 89 F C 0.524 176.357 175.800 0.054 0.000 1.071 89 F CA -0.863 57.176 58.000 0.065 0.000 0.994 89 F CB 1.699 40.723 39.000 0.039 0.000 1.341 89 F HN 0.492 nan 8.300 nan 0.000 0.498 90 K N 1.163 121.724 120.400 0.267 0.000 2.253 90 K HA 0.257 4.577 4.320 0.000 0.000 0.277 90 K C -1.965 174.778 176.600 0.238 0.000 1.053 90 K CA -0.303 56.088 56.287 0.173 0.000 0.892 90 K CB 0.676 33.238 32.500 0.104 0.000 1.102 90 K HN 0.686 nan 8.250 nan 0.000 0.469 91 W N 5.440 126.727 121.300 -0.021 0.000 2.781 91 W HA 0.316 4.976 4.660 0.000 0.000 0.333 91 W C -0.524 175.956 176.519 -0.065 0.000 1.047 91 W CA -0.685 56.631 57.345 -0.048 0.000 1.236 91 W CB 0.917 30.336 29.460 -0.070 0.000 1.394 91 W HN 0.757 nan 8.180 nan 0.000 0.466 92 R N 4.657 124.832 120.500 -0.542 0.000 3.322 92 R HA -0.214 4.126 4.340 0.000 0.000 0.253 92 R C 1.196 177.307 176.300 -0.314 0.000 0.987 92 R CA 1.271 57.021 56.100 -0.585 0.000 0.666 92 R CB -1.671 28.008 30.300 -1.035 0.000 1.072 92 R HN 1.407 nan 8.270 nan 0.000 0.447 93 G N -0.617 108.077 108.800 -0.176 0.000 2.270 93 G HA2 -0.407 3.553 3.960 0.000 0.000 0.268 93 G HA3 -0.407 3.553 3.960 0.000 0.000 0.268 93 G C 0.157 174.999 174.900 -0.097 0.000 0.982 93 G CA 1.305 46.335 45.100 -0.116 0.000 0.628 93 G HN 0.447 nan 8.290 nan 0.000 0.544 94 K N 0.737 121.074 120.400 -0.106 0.000 2.203 94 K HA 0.525 4.845 4.320 0.000 0.000 0.251 94 K C -2.773 173.795 176.600 -0.052 0.000 0.944 94 K CA -2.295 53.938 56.287 -0.090 0.000 0.829 94 K CB 2.013 34.447 32.500 -0.110 0.000 1.125 94 K HN -0.079 nan 8.250 nan 0.000 0.430 95 P HA -0.009 nan 4.420 nan 0.000 0.268 95 P C -1.238 175.914 177.300 -0.247 0.000 1.204 95 P CA -0.272 62.716 63.100 -0.187 0.000 0.768 95 P CB 0.430 31.931 31.700 -0.331 0.000 0.842 96 L N 5.213 126.382 121.223 -0.090 0.000 2.319 96 L HA 0.512 4.852 4.340 0.000 0.000 0.281 96 L C -1.373 175.567 176.870 0.117 0.000 1.005 96 L CA -0.434 54.387 54.840 -0.031 0.000 0.828 96 L CB 0.068 42.171 42.059 0.075 0.000 1.227 96 L HN 0.098 nan 8.230 nan 0.000 0.415 97 F N 5.169 125.132 119.950 0.021 0.000 2.411 97 F HA 0.527 5.054 4.527 0.000 0.000 0.350 97 F C 0.137 176.000 175.800 0.105 0.000 1.114 97 F CA -0.856 57.178 58.000 0.057 0.000 1.135 97 F CB 1.561 40.531 39.000 -0.050 0.000 1.120 97 F HN 0.097 nan 8.300 nan 0.000 0.495 98 V N 4.990 125.158 119.914 0.424 0.000 2.385 98 V HA 0.381 4.501 4.120 0.000 0.000 0.277 98 V C -0.189 176.149 176.094 0.406 0.000 1.012 98 V CA -0.885 61.624 62.300 0.350 0.000 0.832 98 V CB 1.376 33.383 31.823 0.306 0.000 1.028 98 V HN 0.687 nan 8.190 nan 0.000 0.436 99 R N 2.646 123.400 120.500 0.424 0.000 2.460 99 R HA 0.468 4.808 4.340 0.000 0.000 0.303 99 R C -0.485 176.143 176.300 0.545 0.000 0.968 99 R CA -0.633 55.708 56.100 0.401 0.000 0.889 99 R CB 1.088 31.548 30.300 0.267 0.000 1.123 99 R HN 0.851 nan 8.270 nan 0.000 0.455 100 H N 4.694 123.960 119.070 0.327 0.000 2.846 100 H HA 0.193 4.749 4.556 0.000 0.000 0.278 100 H C -0.451 174.807 175.328 -0.117 0.000 1.117 100 H CA -0.586 55.436 56.048 -0.043 0.000 1.406 100 H CB 0.461 30.161 29.762 -0.104 0.000 1.445 100 H HN 0.352 nan 8.280 nan 0.000 0.469 101 R N 3.348 123.846 120.500 -0.003 0.000 2.298 101 R HA 0.063 4.403 4.340 0.000 0.000 0.310 101 R C 0.441 176.607 176.300 -0.223 0.000 1.068 101 R CA -0.300 55.753 56.100 -0.077 0.000 0.957 101 R CB 0.899 31.199 30.300 0.001 0.000 1.003 101 R HN 0.660 nan 8.270 nan 0.000 0.454 102 T N -0.019 114.407 114.554 -0.213 0.000 2.766 102 T HA -0.005 4.345 4.350 0.000 0.000 0.295 102 T C 1.272 175.883 174.700 -0.148 0.000 1.024 102 T CA -0.785 61.178 62.100 -0.228 0.000 1.018 102 T CB 0.871 69.636 68.868 -0.171 0.000 1.002 102 T HN 0.413 nan 8.240 nan 0.000 0.532 103 Q N 0.351 120.071 119.800 -0.133 0.000 2.291 103 Q HA -0.031 4.309 4.340 0.000 0.000 0.206 103 Q C 2.468 178.430 176.000 -0.063 0.000 0.976 103 Q CA 1.534 57.283 55.803 -0.090 0.000 0.875 103 Q CB -1.116 27.575 28.738 -0.080 0.000 0.927 103 Q HN 0.892 nan 8.270 nan 0.000 0.450 104 A N 1.404 124.184 122.820 -0.067 0.000 1.872 104 A HA -0.161 4.159 4.320 0.000 0.000 0.214 104 A C 2.000 179.564 177.584 -0.034 0.000 1.187 104 A CA 1.181 53.190 52.037 -0.048 0.000 0.614 104 A CB -0.320 18.648 19.000 -0.053 0.000 0.826 104 A HN 0.355 nan 8.150 nan 0.000 0.442 105 E N -0.152 120.023 120.200 -0.041 0.000 2.150 105 E HA -0.107 4.243 4.350 0.000 0.000 0.193 105 E C 1.730 178.333 176.600 0.004 0.000 0.985 105 E CA 1.059 57.448 56.400 -0.018 0.000 0.814 105 E CB -0.304 29.381 29.700 -0.026 0.000 0.752 105 E HN 0.708 nan 8.360 nan 0.000 0.466 106 I N 1.850 122.414 120.570 -0.010 0.000 2.614 106 I HA -0.216 3.954 4.170 0.000 0.000 0.258 106 I C 1.692 177.819 176.117 0.017 0.000 1.189 106 I CA 0.459 61.761 61.300 0.004 0.000 1.462 106 I CB -0.338 37.650 38.000 -0.020 0.000 1.092 106 I HN 0.087 nan 8.210 nan 0.000 0.442 107 N N 0.859 119.566 118.700 0.011 0.000 2.148 107 N HA -0.185 4.555 4.740 0.000 0.000 0.186 107 N C 1.872 177.409 175.510 0.044 0.000 1.031 107 N CA 0.894 53.957 53.050 0.022 0.000 0.848 107 N CB -0.558 37.933 38.487 0.006 0.000 1.005 107 N HN 0.256 nan 8.380 nan 0.000 0.427 108 Q N 1.367 121.189 119.800 0.037 0.000 2.325 108 Q HA -0.205 4.135 4.340 0.000 0.000 0.211 108 Q C 1.681 177.734 176.000 0.089 0.000 0.988 108 Q CA 1.507 57.341 55.803 0.051 0.000 0.887 108 Q CB -0.116 28.646 28.738 0.041 0.000 0.915 108 Q HN 0.314 nan 8.270 nan 0.000 0.440 109 E N -0.503 119.756 120.200 0.098 0.000 2.028 109 E HA -0.083 4.267 4.350 0.000 0.000 0.191 109 E C 1.744 178.493 176.600 0.249 0.000 0.988 109 E CA 1.596 58.084 56.400 0.147 0.000 0.799 109 E CB -0.691 29.073 29.700 0.107 0.000 0.755 109 E HN 0.388 nan 8.360 nan 0.000 0.447 110 A N 0.476 123.430 122.820 0.223 0.000 1.978 110 A HA -0.121 4.199 4.320 0.000 0.000 0.220 110 A C 1.923 179.638 177.584 0.218 0.000 1.170 110 A CA 1.950 54.197 52.037 0.350 0.000 0.636 110 A CB -1.268 17.835 19.000 0.172 0.000 0.810 110 A HN 0.417 nan 8.150 nan 0.000 0.448 111 E N -0.036 120.237 120.200 0.122 0.000 2.773 111 E HA 0.445 4.795 4.350 0.000 0.000 0.302 111 E C -0.450 176.177 176.600 0.045 0.000 1.574 111 E CA 0.300 56.736 56.400 0.061 0.000 1.775 111 E CB -1.016 28.713 29.700 0.049 0.000 1.413 111 E HN 0.345 nan 8.360 nan 0.000 0.471 112 V N 1.894 121.806 119.914 -0.004 0.000 2.482 112 V HA 0.168 4.288 4.120 0.000 0.000 0.295 112 V C -0.476 175.534 176.094 -0.141 0.000 1.026 112 V CA -1.322 60.958 62.300 -0.034 0.000 0.856 112 V CB 1.923 33.763 31.823 0.028 0.000 1.001 112 V HN 0.519 nan 8.190 nan 0.000 0.424 113 D N 4.072 124.429 120.400 -0.073 0.000 2.376 113 D HA 0.011 4.651 4.640 0.000 0.000 0.278 113 D C 1.441 177.685 176.300 -0.093 0.000 1.384 113 D CA 0.212 54.164 54.000 -0.080 0.000 1.033 113 D CB 1.727 42.506 40.800 -0.035 0.000 1.102 113 D HN 0.334 nan 8.370 nan 0.000 0.530 114 V N 2.521 122.348 119.914 -0.146 0.000 2.439 114 V HA -0.266 3.854 4.120 0.000 0.000 0.253 114 V C 1.856 177.920 176.094 -0.049 0.000 1.074 114 V CA 2.079 64.317 62.300 -0.103 0.000 1.076 114 V CB -0.486 31.276 31.823 -0.100 0.000 0.664 114 V HN 0.544 nan 8.190 nan 0.000 0.461 115 S N -1.263 114.410 115.700 -0.044 0.000 2.481 115 S HA 0.343 4.813 4.470 0.000 0.000 0.243 115 S C 0.459 175.042 174.600 -0.029 0.000 1.152 115 S CA -0.535 57.647 58.200 -0.030 0.000 1.168 115 S CB 0.233 63.419 63.200 -0.023 0.000 0.835 115 S HN 0.400 nan 8.310 nan 0.000 0.474 116 K N 1.334 121.715 120.400 -0.031 0.000 2.761 116 K HA 0.431 4.751 4.320 0.000 0.000 0.196 116 K C -0.897 175.682 176.600 -0.034 0.000 1.134 116 K CA 0.037 56.308 56.287 -0.026 0.000 1.082 116 K CB 0.754 33.245 32.500 -0.015 0.000 0.768 116 K HN 0.450 nan 8.250 nan 0.000 0.475 117 L N 0.444 121.640 121.223 -0.044 0.000 2.431 117 L HA 0.452 4.792 4.340 0.000 0.000 0.266 117 L C 1.354 178.180 176.870 -0.073 0.000 0.978 117 L CA -0.857 53.946 54.840 -0.061 0.000 0.822 117 L CB 2.241 44.269 42.059 -0.052 0.000 1.310 117 L HN -0.096 nan 8.230 nan 0.000 0.409 118 R N 0.156 120.598 120.500 -0.097 0.000 2.113 118 R HA -0.189 4.151 4.340 0.000 0.000 0.244 118 R C 0.001 176.204 176.300 -0.162 0.000 1.142 118 R CA 1.689 57.711 56.100 -0.130 0.000 0.953 118 R CB -0.163 30.046 30.300 -0.152 0.000 0.860 118 R HN 0.522 nan 8.270 nan 0.000 0.438 119 D N 1.174 121.488 120.400 -0.143 0.000 2.540 119 D HA 0.139 4.779 4.640 0.000 0.000 0.251 119 D C -2.338 173.940 176.300 -0.037 0.000 1.159 119 D CA -2.480 51.445 54.000 -0.126 0.000 0.974 119 D CB 0.687 41.435 40.800 -0.086 0.000 0.996 119 D HN 0.008 nan 8.370 nan 0.000 0.512 120 P HA -0.036 nan 4.420 nan 0.000 0.252 120 P C -0.899 176.420 177.300 0.031 0.000 1.183 120 P CA 0.316 63.413 63.100 -0.006 0.000 0.973 120 P CB 0.192 31.883 31.700 -0.015 0.000 0.990 121 Q N 1.558 121.393 119.800 0.059 0.000 2.313 121 Q HA 0.239 4.579 4.340 0.000 0.000 0.260 121 Q C -0.894 175.204 176.000 0.163 0.000 0.972 121 Q CA -0.506 55.358 55.803 0.103 0.000 0.886 121 Q CB 2.209 31.009 28.738 0.104 0.000 1.373 121 Q HN 0.581 nan 8.270 nan 0.000 0.416 122 H N 1.006 120.108 119.070 0.054 0.000 2.482 122 H HA 0.033 4.589 4.556 0.000 0.000 0.344 122 H C 0.527 175.899 175.328 0.072 0.000 1.151 122 H CA -0.320 55.763 56.048 0.058 0.000 1.300 122 H CB 1.491 31.282 29.762 0.048 0.000 1.494 122 H HN 0.842 nan 8.280 nan 0.000 0.542 123 D N 2.764 123.204 120.400 0.067 0.000 2.248 123 D HA -0.268 4.372 4.640 0.000 0.000 0.191 123 D C 2.042 178.327 176.300 -0.025 0.000 1.013 123 D CA 2.011 56.006 54.000 -0.009 0.000 0.883 123 D CB -0.003 40.742 40.800 -0.091 0.000 0.915 123 D HN 0.583 nan 8.370 nan 0.000 0.448 124 L N 0.241 121.390 121.223 -0.124 0.000 2.010 124 L HA -0.251 4.089 4.340 0.000 0.000 0.219 124 L C 2.075 178.967 176.870 0.036 0.000 1.077 124 L CA 1.935 56.750 54.840 -0.043 0.000 0.773 124 L CB -0.657 41.379 42.059 -0.037 0.000 0.892 124 L HN 0.200 nan 8.230 nan 0.000 0.436 125 D N -0.778 119.662 120.400 0.067 0.000 2.312 125 D HA -0.086 4.554 4.640 0.000 0.000 0.211 125 D C 2.244 178.604 176.300 0.100 0.000 0.964 125 D CA 0.846 54.897 54.000 0.084 0.000 0.877 125 D CB 0.080 40.935 40.800 0.093 0.000 0.924 125 D HN 0.455 nan 8.370 nan 0.000 0.515 126 R N 0.622 121.188 120.500 0.111 0.000 2.051 126 R HA 0.059 4.399 4.340 0.000 0.000 0.218 126 R C 1.856 178.260 176.300 0.173 0.000 1.188 126 R CA 0.424 56.605 56.100 0.135 0.000 0.992 126 R CB -0.309 30.075 30.300 0.140 0.000 0.883 126 R HN 0.075 nan 8.270 nan 0.000 0.444 127 V N -0.768 119.252 119.914 0.177 0.000 4.410 127 V HA 0.218 4.338 4.120 0.000 0.000 0.268 127 V C 0.710 176.920 176.094 0.194 0.000 1.081 127 V CA -0.069 62.373 62.300 0.237 0.000 0.733 127 V CB 0.441 32.406 31.823 0.236 0.000 1.170 127 V HN 0.238 nan 8.190 nan 0.000 0.374 128 K N -1.698 118.824 120.400 0.203 0.000 3.157 128 K HA 0.314 4.634 4.320 0.000 0.000 0.227 128 K C 0.015 176.694 176.600 0.133 0.000 2.067 128 K CA -0.412 55.964 56.287 0.148 0.000 1.439 128 K CB 0.423 33.017 32.500 0.157 0.000 2.372 128 K HN 0.417 nan 8.250 nan 0.000 0.557 129 K N 2.522 123.041 120.400 0.198 0.000 2.264 129 K HA 0.223 4.543 4.320 0.000 0.000 0.277 129 K C -2.396 174.286 176.600 0.137 0.000 1.067 129 K CA -1.949 54.399 56.287 0.103 0.000 0.900 129 K CB 1.673 34.184 32.500 0.019 0.000 1.124 129 K HN -0.152 nan 8.250 nan 0.000 0.469 130 P HA -0.300 nan 4.420 nan 0.000 0.217 130 P C 0.972 178.275 177.300 0.006 0.000 1.162 130 P CA 1.420 64.539 63.100 0.031 0.000 0.901 130 P CB 0.197 31.888 31.700 -0.015 0.000 0.793 131 E N -1.073 119.056 120.200 -0.117 0.000 2.501 131 E HA -0.181 4.169 4.350 0.000 0.000 0.203 131 E C -0.234 176.143 176.600 -0.371 0.000 1.072 131 E CA 0.839 57.072 56.400 -0.278 0.000 0.885 131 E CB -0.812 28.637 29.700 -0.417 0.000 0.813 131 E HN 0.448 nan 8.360 nan 0.000 0.556 132 W N 0.149 121.552 121.300 0.171 0.000 2.619 132 W HA 0.480 5.140 4.660 0.000 0.000 0.327 132 W C -1.115 175.554 176.519 0.251 0.000 1.027 132 W CA -1.146 56.333 57.345 0.223 0.000 1.233 132 W CB 1.981 31.606 29.460 0.276 0.000 1.370 132 W HN -0.246 nan 8.180 nan 0.000 0.453 133 V N 6.534 126.790 119.914 0.569 0.000 2.531 133 V HA 0.605 4.725 4.120 0.000 0.000 0.301 133 V C -0.916 175.380 176.094 0.336 0.000 1.034 133 V CA -0.793 61.743 62.300 0.394 0.000 0.865 133 V CB 1.343 33.357 31.823 0.318 0.000 0.995 133 V HN 0.491 nan 8.190 nan 0.000 0.424 134 I N 7.968 128.662 120.570 0.208 0.000 2.448 134 I HA 0.457 4.627 4.170 0.000 0.000 0.281 134 I C -0.693 175.366 176.117 -0.098 0.000 1.027 134 I CA -0.289 61.015 61.300 0.006 0.000 1.111 134 I CB 1.588 39.440 38.000 -0.245 0.000 1.236 134 I HN 0.421 nan 8.210 nan 0.000 0.452 135 L N 5.950 127.174 121.223 0.003 0.000 2.286 135 L HA 0.613 4.953 4.340 0.000 0.000 0.265 135 L C -0.465 176.338 176.870 -0.112 0.000 1.012 135 L CA -1.210 53.606 54.840 -0.039 0.000 0.818 135 L CB 2.363 44.434 42.059 0.021 0.000 1.337 135 L HN 0.133 nan 8.230 nan 0.000 0.438 136 V N 0.883 120.709 119.914 -0.148 0.000 2.334 136 V HA 0.205 4.325 4.120 0.000 0.000 0.267 136 V C 0.948 176.843 176.094 -0.332 0.000 1.040 136 V CA -0.465 61.730 62.300 -0.175 0.000 0.866 136 V CB 0.908 32.689 31.823 -0.071 0.000 1.019 136 V HN 0.912 nan 8.190 nan 0.000 0.468 137 G N 4.709 113.117 108.800 -0.653 0.000 2.894 137 G HA2 0.263 4.223 3.960 0.000 0.000 0.265 137 G HA3 0.263 4.223 3.960 0.000 0.000 0.265 137 G C -0.111 174.501 174.900 -0.480 0.000 0.735 137 G CA 0.226 44.732 45.100 -0.989 0.000 2.064 137 G HN 0.530 nan 8.290 nan 0.000 0.590 138 V N 0.814 120.541 119.914 -0.312 0.000 2.612 138 V HA 0.175 4.295 4.120 0.000 0.000 0.301 138 V C 0.385 176.382 176.094 -0.162 0.000 1.059 138 V CA -1.506 60.677 62.300 -0.195 0.000 0.886 138 V CB 1.378 33.114 31.823 -0.145 0.000 1.007 138 V HN 0.446 nan 8.190 nan 0.000 0.426 139 C N 4.432 123.667 119.300 -0.109 0.000 2.611 139 C HA 0.146 4.606 4.460 0.000 0.000 0.416 139 C C 2.188 177.222 174.990 0.074 0.000 1.366 139 C CA 0.922 59.934 59.018 -0.011 0.000 1.761 139 C CB 0.432 28.236 27.740 0.106 0.000 2.619 139 C HN 1.128 nan 8.230 nan 0.000 0.606 140 T N 1.614 116.278 114.554 0.184 0.000 3.160 140 T HA -0.042 4.308 4.350 0.000 0.000 0.257 140 T C 1.331 176.148 174.700 0.195 0.000 1.147 140 T CA 1.405 63.599 62.100 0.156 0.000 1.064 140 T CB -0.529 68.476 68.868 0.227 0.000 0.949 140 T HN 0.943 nan 8.240 nan 0.000 0.526 141 H N 0.945 120.074 119.070 0.097 0.000 2.275 141 H HA 0.341 4.897 4.556 0.000 0.000 0.315 141 H C 0.396 175.734 175.328 0.016 0.000 1.058 141 H CA 0.471 56.552 56.048 0.055 0.000 1.387 141 H CB 0.140 29.941 29.762 0.065 0.000 1.435 141 H HN 0.266 nan 8.280 nan 0.000 0.530 142 L N 1.175 122.330 121.223 -0.114 0.000 2.783 142 L HA 0.246 4.586 4.340 0.000 0.000 0.265 142 L C 0.475 177.312 176.870 -0.054 0.000 1.398 142 L CA 0.106 54.837 54.840 -0.181 0.000 0.802 142 L CB 1.517 43.380 42.059 -0.327 0.000 1.126 142 L HN 0.740 nan 8.230 nan 0.000 0.529 143 G N 0.111 108.892 108.800 -0.033 0.000 2.361 143 G HA2 -0.286 3.674 3.960 0.000 0.000 0.294 143 G HA3 -0.286 3.674 3.960 0.000 0.000 0.294 143 G C 0.337 175.216 174.900 -0.036 0.000 1.004 143 G CA 0.368 45.444 45.100 -0.039 0.000 0.870 143 G HN 0.510 nan 8.290 nan 0.000 0.510 144 c N -1.278 117.315 118.600 -0.012 0.000 2.347 144 c HA 0.666 5.236 4.570 0.000 0.000 0.366 144 c C 0.954 175.015 174.090 -0.048 0.000 1.241 144 c CA -0.616 55.698 56.329 -0.024 0.000 2.360 144 c CB 1.590 44.094 42.510 -0.010 0.000 2.290 144 c HN 0.471 nan 8.230 nan 0.000 0.587 145 V N 3.151 123.038 119.914 -0.044 0.000 2.328 145 V HA 0.285 4.405 4.120 0.000 0.000 0.278 145 V C -1.990 174.123 176.094 0.033 0.000 1.021 145 V CA -1.070 61.205 62.300 -0.041 0.000 0.838 145 V CB 0.703 32.503 31.823 -0.039 0.000 0.999 145 V HN 0.794 nan 8.190 nan 0.000 0.447 146 P HA 0.259 nan 4.420 nan 0.000 0.273 146 P C -0.590 176.862 177.300 0.253 0.000 1.258 146 P CA -0.041 63.150 63.100 0.152 0.000 0.802 146 P CB 0.568 32.353 31.700 0.141 0.000 1.040 147 I N -0.266 120.464 120.570 0.267 0.000 2.468 147 I HA 0.416 4.586 4.170 0.000 0.000 0.285 147 I C 0.032 176.295 176.117 0.244 0.000 1.039 147 I CA -0.922 60.522 61.300 0.240 0.000 1.074 147 I CB 1.649 39.785 38.000 0.227 0.000 1.228 147 I HN 0.291 nan 8.210 nan 0.000 0.436 148 A N 4.662 127.565 122.820 0.139 0.000 2.332 148 A HA 0.476 4.796 4.320 0.000 0.000 0.258 148 A C 0.948 178.474 177.584 -0.096 0.000 1.087 148 A CA 0.051 52.040 52.037 -0.080 0.000 0.802 148 A CB 0.272 19.152 19.000 -0.200 0.000 1.042 148 A HN 0.939 nan 8.150 nan 0.000 0.489 149 N N -1.432 117.150 118.700 -0.197 0.000 2.825 149 N HA -0.199 4.541 4.740 0.000 0.000 0.206 149 N C 0.711 176.192 175.510 -0.048 0.000 1.057 149 N CA 1.892 54.874 53.050 -0.114 0.000 1.343 149 N CB -1.808 36.638 38.487 -0.068 0.000 0.942 149 N HN 1.195 nan 8.380 nan 0.000 0.562 150 S N -0.209 115.499 115.700 0.013 0.000 2.666 150 S HA 0.749 5.219 4.470 0.000 0.000 0.279 150 S C 0.822 175.484 174.600 0.104 0.000 1.149 150 S CA 0.685 58.914 58.200 0.048 0.000 1.020 150 S CB 2.127 65.378 63.200 0.085 0.000 1.127 150 S HN 1.492 nan 8.310 nan 0.000 0.537 151 G N 0.189 109.027 108.800 0.062 0.000 2.663 151 G HA2 -0.060 3.900 3.960 0.000 0.000 0.686 151 G HA3 -0.060 3.900 3.960 0.000 0.000 0.686 151 G C -0.574 174.299 174.900 -0.045 0.000 1.288 151 G CA -0.059 45.105 45.100 0.107 0.000 0.836 151 G HN 0.628 nan 8.290 nan 0.000 0.584 152 D N -0.498 119.801 120.400 -0.169 0.000 2.347 152 D HA 0.161 4.801 4.640 0.000 0.000 0.215 152 D C 1.327 177.443 176.300 -0.306 0.000 0.976 152 D CA 1.150 54.989 54.000 -0.268 0.000 0.884 152 D CB -0.066 40.499 40.800 -0.390 0.000 0.915 152 D HN 0.276 nan 8.370 nan 0.000 0.526 153 F N -0.993 118.920 119.950 -0.062 0.000 2.850 153 F HA 0.356 4.883 4.527 0.000 0.000 0.329 153 F C 1.784 177.580 175.800 -0.007 0.000 1.182 153 F CA -0.535 57.458 58.000 -0.012 0.000 1.270 153 F CB 0.537 39.559 39.000 0.037 0.000 0.979 153 F HN -0.066 nan 8.300 nan 0.000 0.506 154 G N 0.371 109.220 108.800 0.082 0.000 2.300 154 G HA2 -0.387 3.573 3.960 0.000 0.000 0.267 154 G HA3 -0.387 3.573 3.960 0.000 0.000 0.267 154 G C 1.385 176.258 174.900 -0.046 0.000 0.980 154 G CA 0.677 45.781 45.100 0.008 0.000 0.635 154 G HN 0.686 nan 8.290 nan 0.000 0.552 155 G N -0.520 108.286 108.800 0.011 0.000 2.561 155 G HA2 0.427 4.387 3.960 0.000 0.000 0.208 155 G HA3 0.427 4.387 3.960 0.000 0.000 0.208 155 G C 0.232 174.875 174.900 -0.428 0.000 1.510 155 G CA 0.717 45.683 45.100 -0.222 0.000 0.941 155 G HN 0.577 nan 8.290 nan 0.000 0.478 156 Y N -2.336 118.108 120.300 0.240 0.000 2.545 156 Y HA 0.601 5.151 4.550 0.000 0.000 0.348 156 Y C -1.321 174.833 175.900 0.424 0.000 1.002 156 Y CA -1.226 57.016 58.100 0.236 0.000 1.039 156 Y CB 2.035 40.567 38.460 0.120 0.000 1.271 156 Y HN 0.386 nan 8.280 nan 0.000 0.467 157 Y N 1.491 122.024 120.300 0.390 0.000 2.346 157 Y HA 0.500 5.050 4.550 0.000 0.000 0.332 157 Y C -1.111 174.938 175.900 0.249 0.000 0.985 157 Y CA -1.889 56.419 58.100 0.346 0.000 1.112 157 Y CB 1.259 39.907 38.460 0.312 0.000 1.170 157 Y HN 0.885 nan 8.280 nan 0.000 0.447 158 C N 10.482 129.549 119.300 -0.390 0.000 2.289 158 C HA 0.375 4.835 4.460 0.000 0.000 0.340 158 C C -1.268 173.235 174.990 -0.811 0.000 1.152 158 C CA -1.939 56.850 59.018 -0.382 0.000 1.650 158 C CB -0.433 27.273 27.740 -0.058 0.000 2.203 158 C HN 0.762 nan 8.230 nan 0.000 0.511 159 P HA 0.020 nan 4.420 nan 0.000 0.259 159 P C 1.018 178.182 177.300 -0.227 0.000 1.307 159 P CA 0.660 63.512 63.100 -0.413 0.000 0.768 159 P CB -0.241 31.407 31.700 -0.086 0.000 1.199 160 c N -1.281 117.160 118.600 -0.264 0.000 2.611 160 c HA 0.096 4.666 4.570 0.000 0.000 0.283 160 c C 1.706 175.456 174.090 -0.567 0.000 1.340 160 c CA 0.843 56.956 56.329 -0.359 0.000 1.716 160 c CB -1.441 40.916 42.510 -0.255 0.000 2.134 160 c HN 0.374 nan 8.230 nan 0.000 0.526 161 H N -1.058 118.020 119.070 0.014 0.000 2.750 161 H HA 0.421 4.977 4.556 0.000 0.000 0.252 161 H C 1.087 176.404 175.328 -0.019 0.000 1.176 161 H CA 0.701 56.774 56.048 0.042 0.000 0.987 161 H CB 0.249 30.086 29.762 0.125 0.000 1.810 161 H HN 0.543 nan 8.280 nan 0.000 0.630 162 G N 0.373 109.167 108.800 -0.009 0.000 4.731 162 G HA2 -0.339 3.621 3.960 0.000 0.000 0.266 162 G HA3 -0.339 3.621 3.960 0.000 0.000 0.266 162 G C 0.230 174.956 174.900 -0.290 0.000 1.635 162 G CA -0.338 44.733 45.100 -0.048 0.000 1.229 162 G HN 0.366 nan 8.290 nan 0.000 0.663 163 S N 2.636 118.206 115.700 -0.216 0.000 4.130 163 S HA -0.121 4.349 4.470 0.000 0.000 0.224 163 S C 0.095 174.597 174.600 -0.163 0.000 0.681 163 S CA 1.166 59.246 58.200 -0.200 0.000 1.328 163 S CB -0.865 62.362 63.200 0.046 0.000 1.885 163 S HN 0.777 nan 8.310 nan 0.000 0.366 164 H N 2.218 121.287 119.070 -0.003 0.000 2.527 164 H HA 0.397 4.953 4.556 0.000 0.000 0.321 164 H C -0.295 174.940 175.328 -0.155 0.000 1.087 164 H CA -0.004 56.125 56.048 0.134 0.000 1.337 164 H CB 0.526 30.404 29.762 0.192 0.000 1.440 164 H HN 0.484 nan 8.280 nan 0.000 0.490 165 Y N 1.440 121.900 120.300 0.266 0.000 2.409 165 Y HA 0.094 4.644 4.550 0.000 0.000 0.343 165 Y C 0.734 176.772 175.900 0.230 0.000 0.973 165 Y CA -1.117 57.104 58.100 0.202 0.000 1.064 165 Y CB 1.039 39.675 38.460 0.293 0.000 1.207 165 Y HN 0.632 nan 8.280 nan 0.000 0.452 166 D N 0.996 121.550 120.400 0.255 0.000 2.228 166 D HA 0.204 4.844 4.640 0.000 0.000 0.259 166 D C 1.143 177.588 176.300 0.242 0.000 1.249 166 D CA 0.138 54.287 54.000 0.249 0.000 0.997 166 D CB 0.379 41.291 40.800 0.186 0.000 1.151 166 D HN 0.505 nan 8.370 nan 0.000 0.536 167 A N -1.180 121.738 122.820 0.163 0.000 2.119 167 A HA 0.009 4.329 4.320 0.000 0.000 0.216 167 A C 1.976 179.680 177.584 0.200 0.000 1.152 167 A CA 1.119 53.213 52.037 0.094 0.000 0.708 167 A CB -0.700 18.333 19.000 0.055 0.000 0.805 167 A HN 0.392 nan 8.150 nan 0.000 0.460 168 S N -1.042 114.798 115.700 0.234 0.000 2.556 168 S HA 0.371 4.841 4.470 0.000 0.000 0.216 168 S C 1.063 175.836 174.600 0.289 0.000 0.970 168 S CA 0.965 59.309 58.200 0.240 0.000 0.912 168 S CB -0.484 62.834 63.200 0.196 0.000 0.790 168 S HN 1.768 nan 8.310 nan 0.000 0.504 169 G N 2.006 111.041 108.800 0.391 0.000 2.341 169 G HA2 -0.206 3.754 3.960 0.000 0.000 0.278 169 G HA3 -0.206 3.754 3.960 0.000 0.000 0.278 169 G C -0.287 174.848 174.900 0.393 0.000 1.111 169 G CA -0.165 45.172 45.100 0.395 0.000 0.982 169 G HN 0.539 nan 8.290 nan 0.000 0.502 170 R N -0.868 119.853 120.500 0.367 0.000 2.670 170 R HA 0.570 4.910 4.340 0.000 0.000 0.289 170 R C 0.112 176.422 176.300 0.018 0.000 0.965 170 R CA -1.234 55.001 56.100 0.225 0.000 0.899 170 R CB 1.661 32.027 30.300 0.110 0.000 1.173 170 R HN 0.281 nan 8.270 nan 0.000 0.456 171 I N 3.330 123.801 120.570 -0.164 0.000 2.587 171 I HA -0.032 4.138 4.170 0.000 0.000 0.284 171 I C 0.544 176.422 176.117 -0.398 0.000 1.134 171 I CA 0.647 61.611 61.300 -0.560 0.000 1.410 171 I CB 0.189 37.961 38.000 -0.379 0.000 1.392 171 I HN 0.587 nan 8.210 nan 0.000 0.545 172 R N 5.691 125.893 120.500 -0.496 0.000 1.792 172 R HA 0.281 4.621 4.340 0.000 0.000 0.139 172 R C 0.021 176.145 176.300 -0.293 0.000 2.091 172 R CA -0.178 55.597 56.100 -0.543 0.000 1.697 172 R CB -0.633 28.875 30.300 -1.319 0.000 1.340 172 R HN 0.510 nan 8.270 nan 0.000 0.481 173 K N 0.783 121.098 120.400 -0.141 0.000 2.234 173 K HA 0.428 4.748 4.320 0.000 0.000 0.277 173 K C -0.613 176.015 176.600 0.047 0.000 1.038 173 K CA 0.217 56.571 56.287 0.112 0.000 0.888 173 K CB 0.926 33.679 32.500 0.421 0.000 1.091 173 K HN 0.559 nan 8.250 nan 0.000 0.467 174 G N 3.712 112.487 108.800 -0.042 0.000 2.359 174 G HA2 -0.043 3.917 3.960 0.000 0.000 0.314 174 G HA3 -0.043 3.917 3.960 0.000 0.000 0.314 174 G C -2.583 172.218 174.900 -0.165 0.000 1.364 174 G CA -0.809 44.222 45.100 -0.115 0.000 0.978 174 G HN 0.414 nan 8.290 nan 0.000 0.615 175 P HA 0.207 nan 4.420 nan 0.000 0.222 175 P C 1.199 178.246 177.300 -0.422 0.000 1.153 175 P CA 1.328 64.192 63.100 -0.394 0.000 0.798 175 P CB 0.015 31.323 31.700 -0.654 0.000 0.796 176 A N 2.614 125.235 122.820 -0.331 0.000 2.584 176 A HA 0.050 4.370 4.320 0.000 0.000 0.239 176 A C -0.761 176.817 177.584 -0.011 0.000 1.043 176 A CA -0.396 51.602 52.037 -0.065 0.000 0.756 176 A CB -0.534 18.521 19.000 0.091 0.000 0.963 176 A HN 0.183 nan 8.150 nan 0.000 0.511 177 P HA -0.040 nan 4.420 nan 0.000 0.215 177 P C 0.093 177.454 177.300 0.101 0.000 1.160 177 P CA 1.234 64.419 63.100 0.142 0.000 0.869 177 P CB 0.059 31.959 31.700 0.332 0.000 0.782 178 Y N -0.222 120.109 120.300 0.052 0.000 2.645 178 Y HA 0.366 4.916 4.550 0.000 0.000 0.341 178 Y C 1.337 177.324 175.900 0.145 0.000 1.234 178 Y CA -1.130 57.014 58.100 0.073 0.000 1.352 178 Y CB -0.325 38.181 38.460 0.076 0.000 1.556 178 Y HN -0.182 nan 8.280 nan 0.000 0.607 179 N N 0.286 119.204 118.700 0.364 0.000 2.430 179 N HA 0.339 5.079 4.740 0.000 0.000 0.298 179 N C -0.996 174.699 175.510 0.308 0.000 1.130 179 N CA -0.682 52.600 53.050 0.388 0.000 0.894 179 N CB 1.192 39.835 38.487 0.260 0.000 1.209 179 N HN 0.440 nan 8.380 nan 0.000 0.503 180 L N 0.633 121.984 121.223 0.213 0.000 2.628 180 L HA -0.100 4.240 4.340 0.000 0.000 0.292 180 L C 1.341 178.225 176.870 0.023 0.000 1.250 180 L CA 0.588 55.407 54.840 -0.036 0.000 0.892 180 L CB -0.052 41.885 42.059 -0.203 0.000 1.138 180 L HN 0.508 nan 8.230 nan 0.000 0.502 181 E N 2.606 122.797 120.200 -0.016 0.000 2.392 181 E HA 0.200 4.550 4.350 0.000 0.000 0.264 181 E C -1.156 175.424 176.600 -0.032 0.000 1.024 181 E CA -0.580 55.816 56.400 -0.007 0.000 0.903 181 E CB 1.095 30.780 29.700 -0.025 0.000 0.963 181 E HN 0.332 nan 8.360 nan 0.000 0.432 182 V N 7.459 127.360 119.914 -0.021 0.000 2.313 182 V HA 0.299 4.419 4.120 0.000 0.000 0.278 182 V C -1.776 174.249 176.094 -0.115 0.000 1.017 182 V CA -1.364 60.889 62.300 -0.079 0.000 0.823 182 V CB 0.819 32.641 31.823 -0.003 0.000 1.010 182 V HN 0.743 nan 8.190 nan 0.000 0.443 183 P HA 0.263 nan 4.420 nan 0.000 0.276 183 P C 0.066 177.213 177.300 -0.254 0.000 1.252 183 P CA -0.203 62.772 63.100 -0.209 0.000 0.802 183 P CB 0.740 32.255 31.700 -0.308 0.000 1.035 184 T N 1.227 115.737 114.554 -0.074 0.000 2.856 184 T HA 0.356 4.706 4.350 0.000 0.000 0.306 184 T C 0.172 174.936 174.700 0.106 0.000 1.062 184 T CA 0.629 62.770 62.100 0.068 0.000 1.083 184 T CB -0.240 68.665 68.868 0.062 0.000 0.984 184 T HN 0.673 nan 8.240 nan 0.000 0.542 185 Y N -1.103 119.081 120.300 -0.194 0.000 2.621 185 Y HA 0.463 5.013 4.550 0.000 0.000 0.372 185 Y C -1.173 174.561 175.900 -0.276 0.000 1.485 185 Y CA -1.503 56.426 58.100 -0.285 0.000 1.085 185 Y CB 0.666 38.878 38.460 -0.413 0.000 3.876 185 Y HN 0.724 nan 8.280 nan 0.000 0.260 186 Q N 0.258 119.693 119.800 -0.609 0.000 3.089 186 Q HA 0.489 4.829 4.340 0.000 0.000 0.334 186 Q C -2.471 173.039 176.000 -0.817 0.000 0.833 186 Q CA -0.937 54.447 55.803 -0.697 0.000 0.914 186 Q CB 0.901 29.466 28.738 -0.287 0.000 1.448 186 Q HN 0.579 nan 8.270 nan 0.000 0.495 187 F N 0.045 119.866 119.950 -0.216 0.000 2.575 187 F HA 0.835 5.362 4.527 0.000 0.000 0.330 187 F C -0.439 175.292 175.800 -0.114 0.000 1.056 187 F CA -0.536 57.363 58.000 -0.168 0.000 0.964 187 F CB 2.619 41.530 39.000 -0.148 0.000 1.258 187 F HN 0.578 nan 8.300 nan 0.000 0.484 188 V N -0.095 119.887 119.914 0.113 0.000 2.614 188 V HA 0.825 4.945 4.120 0.000 0.000 0.281 188 V C -0.405 175.712 176.094 0.039 0.000 1.031 188 V CA -0.736 61.589 62.300 0.042 0.000 0.899 188 V CB 0.540 32.359 31.823 -0.006 0.000 1.037 188 V HN 1.373 nan 8.190 nan 0.000 0.456 189 G N 3.598 112.419 108.800 0.035 0.000 2.764 189 G HA2 -0.113 3.847 3.960 0.000 0.000 0.686 189 G HA3 -0.113 3.847 3.960 0.000 0.000 0.686 189 G C -0.151 174.764 174.900 0.025 0.000 1.258 189 G CA -0.079 45.034 45.100 0.021 0.000 0.846 189 G HN 1.555 nan 8.290 nan 0.000 0.596 190 D N 1.105 121.513 120.400 0.014 0.000 2.924 190 D HA 0.067 4.707 4.640 0.000 0.000 0.239 190 D C 0.726 177.050 176.300 0.040 0.000 1.198 190 D CA 0.726 54.736 54.000 0.016 0.000 0.958 190 D CB -0.089 40.719 40.800 0.014 0.000 1.169 190 D HN 0.790 nan 8.370 nan 0.000 0.438 191 D N -1.140 119.280 120.400 0.034 0.000 2.440 191 D HA -0.005 4.635 4.640 0.000 0.000 0.481 191 D C 0.112 176.404 176.300 -0.013 0.000 1.095 191 D CA -0.241 53.774 54.000 0.025 0.000 1.044 191 D CB -0.330 40.487 40.800 0.029 0.000 1.513 191 D HN 0.211 nan 8.370 nan 0.000 0.416 192 L N 1.353 122.574 121.223 -0.003 0.000 2.381 192 L HA 0.706 5.046 4.340 0.000 0.000 0.268 192 L C -1.116 175.731 176.870 -0.038 0.000 0.997 192 L CA -1.224 53.588 54.840 -0.047 0.000 0.818 192 L CB 2.998 45.030 42.059 -0.045 0.000 1.310 192 L HN -0.068 nan 8.230 nan 0.000 0.416 193 V N 3.406 123.217 119.914 -0.170 0.000 2.789 193 V HA 0.581 4.701 4.120 0.000 0.000 0.311 193 V C -1.155 174.759 176.094 -0.301 0.000 1.073 193 V CA -0.363 61.747 62.300 -0.316 0.000 0.921 193 V CB 2.547 34.086 31.823 -0.474 0.000 1.009 193 V HN 0.394 nan 8.190 nan 0.000 0.426 194 V N 7.139 126.876 119.914 -0.295 0.000 2.305 194 V HA 0.373 4.493 4.120 0.000 0.000 0.275 194 V C -0.130 175.827 176.094 -0.229 0.000 1.020 194 V CA -0.502 61.661 62.300 -0.228 0.000 0.811 194 V CB 1.516 33.248 31.823 -0.151 0.000 1.031 194 V HN 0.682 nan 8.190 nan 0.000 0.439 195 V N 4.559 124.269 119.914 -0.340 0.000 2.530 195 V HA 0.857 4.977 4.120 0.000 0.000 0.282 195 V C 0.938 176.754 176.094 -0.463 0.000 1.048 195 V CA 0.961 62.961 62.300 -0.500 0.000 0.997 195 V CB 0.612 31.910 31.823 -0.876 0.000 0.987 195 V HN 1.185 nan 8.190 nan 0.000 0.477 196 G N 0.000 108.626 108.800 -0.291 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 45.169 45.100 0.116 0.000 0.502 196 G HN 0.000 nan 8.290 nan 0.000 0.925