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 2q4o_1_A DATA FIRST_RESID 9 DATA SEQUENCE QKSKFRRICV FCGSSQGKKS SYQDAAVDLG NELVSRNIDL VYGGGSIGLX DATA SEQUENCE GLVSQAVHDG GRHVIGIIPK TLXXXXXXXX XVGEVRAVAD XHQRKAEXAK DATA SEQUENCE HSDAFIALPG GYGTLEELLE VITWAQLGIH DKPVGLLNVD GYYNSLLSFI DATA SEQUENCE DKAVEEGFIS PTAREIIVSA PTAKELVKKL EE 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 9 Q HA 0.000 nan 4.340 nan 0.000 0.214 9 Q C 0.000 175.994 176.000 -0.009 0.000 1.003 9 Q CA 0.000 55.798 55.803 -0.008 0.000 1.022 9 Q CB 0.000 28.737 28.738 -0.002 0.000 1.108 10 K N 2.020 122.409 120.400 -0.018 0.000 2.426 10 K HA 0.686 5.006 4.320 0.000 0.000 0.254 10 K C -1.089 175.485 176.600 -0.043 0.000 0.936 10 K CA -0.511 55.762 56.287 -0.023 0.000 0.801 10 K CB 1.882 34.365 32.500 -0.027 0.000 1.139 10 K HN 0.562 nan 8.250 nan 0.000 0.424 11 S N 2.224 117.905 115.700 -0.031 0.000 2.584 11 S HA 0.121 4.591 4.470 0.000 0.000 0.273 11 S C 0.216 174.711 174.600 -0.174 0.000 1.311 11 S CA -0.637 57.521 58.200 -0.070 0.000 1.034 11 S CB 0.489 63.727 63.200 0.062 0.000 0.939 11 S HN 0.616 nan 8.310 nan 0.000 0.513 12 K N 2.801 122.942 120.400 -0.433 0.000 3.165 12 K HA 0.188 4.508 4.320 0.000 0.000 0.270 12 K C -1.175 175.022 176.600 -0.672 0.000 1.111 12 K CA 0.037 56.014 56.287 -0.516 0.000 1.216 12 K CB -0.508 31.660 32.500 -0.552 0.000 1.229 12 K HN 0.314 nan 8.250 nan 0.000 0.435 13 F N 0.359 120.296 119.950 -0.022 0.000 2.612 13 F HA 0.399 4.928 4.527 0.002 0.000 0.332 13 F C 0.905 176.687 175.800 -0.030 0.000 1.167 13 F CA -1.308 56.671 58.000 -0.035 0.000 0.970 13 F CB 1.706 40.678 39.000 -0.047 0.000 1.234 13 F HN -0.086 nan 8.300 nan 0.000 0.453 14 R N 1.044 121.633 120.500 0.149 0.000 2.115 14 R HA 0.151 4.491 4.340 0.000 0.000 0.230 14 R C 0.338 176.679 176.300 0.070 0.000 1.111 14 R CA 0.969 57.120 56.100 0.085 0.000 0.976 14 R CB 0.255 30.594 30.300 0.066 0.000 0.870 14 R HN 0.511 nan 8.270 nan 0.000 0.445 15 R N -0.560 119.972 120.500 0.053 0.000 2.664 15 R HA 0.420 4.760 4.340 0.000 0.000 0.266 15 R C -1.574 174.666 176.300 -0.101 0.000 1.046 15 R CA -0.582 55.509 56.100 -0.015 0.000 0.885 15 R CB 1.809 32.097 30.300 -0.020 0.000 1.254 15 R HN -0.077 nan 8.270 nan 0.000 0.465 16 I N 0.693 121.166 120.570 -0.161 0.000 2.689 16 I HA 0.368 4.539 4.170 0.000 0.000 0.299 16 I C -0.351 175.616 176.117 -0.250 0.000 1.059 16 I CA -0.962 60.167 61.300 -0.285 0.000 1.055 16 I CB 2.250 40.056 38.000 -0.324 0.000 1.243 16 I HN 0.521 nan 8.210 nan 0.000 0.425 17 C N 6.071 125.181 119.300 -0.316 0.000 2.330 17 C HA 0.687 5.147 4.460 0.000 0.000 0.344 17 C C -0.125 174.596 174.990 -0.447 0.000 1.273 17 C CA -0.181 58.647 59.018 -0.316 0.000 1.879 17 C CB 0.277 27.884 27.740 -0.223 0.000 2.376 17 C HN 0.512 nan 8.230 nan 0.000 0.534 18 V N 7.039 126.703 119.914 -0.417 0.000 2.409 18 V HA 0.536 4.656 4.120 0.000 0.000 0.291 18 V C -0.586 175.336 176.094 -0.288 0.000 1.020 18 V CA -0.203 61.913 62.300 -0.306 0.000 0.848 18 V CB 1.051 32.816 31.823 -0.098 0.000 0.990 18 V HN 0.739 nan 8.190 nan 0.000 0.430 19 F N 3.839 123.851 119.950 0.105 0.000 2.507 19 F HA 0.875 5.400 4.527 -0.004 0.000 0.327 19 F C 0.495 176.349 175.800 0.090 0.000 1.068 19 F CA -0.680 57.374 58.000 0.089 0.000 0.965 19 F CB 1.720 40.756 39.000 0.060 0.000 1.192 19 F HN 0.769 nan 8.300 nan 0.000 0.476 20 C N -1.081 118.383 119.300 0.272 0.000 3.233 20 C HA 0.731 5.191 4.460 0.000 0.000 0.358 20 C C 0.086 175.147 174.990 0.118 0.000 1.461 20 C CA -1.398 57.725 59.018 0.175 0.000 1.180 20 C CB 0.899 28.716 27.740 0.127 0.000 1.604 20 C HN 1.210 nan 8.230 nan 0.000 0.437 21 G N 1.438 110.279 108.800 0.067 0.000 2.313 21 G HA2 0.425 4.386 3.960 0.000 0.000 0.250 21 G HA3 0.425 4.386 3.960 0.000 0.000 0.250 21 G C 0.749 175.669 174.900 0.033 0.000 1.281 21 G CA 0.529 45.648 45.100 0.032 0.000 0.917 21 G HN 1.162 nan 8.290 nan 0.000 0.501 22 S N 1.470 117.187 115.700 0.029 0.000 2.440 22 S HA -0.062 4.408 4.470 0.000 0.000 0.238 22 S C 1.592 176.199 174.600 0.011 0.000 1.010 22 S CA 0.799 59.014 58.200 0.026 0.000 0.972 22 S CB -0.009 63.203 63.200 0.020 0.000 0.774 22 S HN 0.593 nan 8.310 nan 0.000 0.501 23 S N 0.807 116.504 115.700 -0.006 0.000 2.738 23 S HA 0.325 4.796 4.470 0.000 0.000 0.284 23 S C 0.589 175.174 174.600 -0.024 0.000 1.146 23 S CA -0.764 57.423 58.200 -0.022 0.000 0.997 23 S CB 0.840 64.013 63.200 -0.044 0.000 1.081 23 S HN 0.267 nan 8.310 nan 0.000 0.553 24 Q N 0.258 120.035 119.800 -0.037 0.000 2.220 24 Q HA 0.345 4.685 4.340 0.000 0.000 0.205 24 Q C 0.634 176.587 176.000 -0.078 0.000 0.865 24 Q CA -0.073 55.711 55.803 -0.032 0.000 0.960 24 Q CB 0.432 29.158 28.738 -0.021 0.000 1.097 24 Q HN 0.955 nan 8.270 nan 0.000 0.493 25 G N 1.557 110.271 108.800 -0.144 0.000 2.785 25 G HA2 -0.287 3.673 3.960 0.000 0.000 0.685 25 G HA3 -0.287 3.673 3.960 0.000 0.000 0.685 25 G C -0.009 174.719 174.900 -0.287 0.000 1.480 25 G CA -0.428 44.483 45.100 -0.314 0.000 0.915 25 G HN 0.224 nan 8.290 nan 0.000 0.576 26 K N 0.055 120.246 120.400 -0.348 0.000 2.296 26 K HA 0.011 4.331 4.320 0.000 0.000 0.200 26 K C 1.094 177.571 176.600 -0.206 0.000 1.048 26 K CA 0.930 57.082 56.287 -0.225 0.000 0.966 26 K CB 0.085 32.475 32.500 -0.182 0.000 0.754 26 K HN 0.460 nan 8.250 nan 0.000 0.466 27 K N 0.858 121.068 120.400 -0.317 0.000 2.159 27 K HA 0.093 4.414 4.320 0.000 0.000 0.266 27 K C 0.902 177.495 176.600 -0.010 0.000 0.975 27 K CA -0.199 56.014 56.287 -0.124 0.000 0.865 27 K CB 1.725 34.206 32.500 -0.032 0.000 1.087 27 K HN -0.044 nan 8.250 nan 0.000 0.446 28 S N 0.398 116.113 115.700 0.025 0.000 2.474 28 S HA -0.165 4.305 4.470 0.000 0.000 0.235 28 S C 1.758 176.416 174.600 0.097 0.000 0.997 28 S CA 1.351 59.578 58.200 0.045 0.000 0.949 28 S CB -0.330 62.884 63.200 0.025 0.000 0.766 28 S HN 0.648 nan 8.310 nan 0.000 0.517 29 S N 0.642 116.433 115.700 0.151 0.000 2.419 29 S HA -0.109 4.361 4.470 0.000 0.000 0.233 29 S C 1.555 176.246 174.600 0.151 0.000 1.016 29 S CA 0.743 59.030 58.200 0.144 0.000 0.974 29 S CB -1.047 62.244 63.200 0.152 0.000 0.786 29 S HN 0.731 nan 8.310 nan 0.000 0.492 30 Y N 1.690 121.964 120.300 -0.043 0.000 2.286 30 Y HA 0.014 4.564 4.550 -0.000 0.000 0.293 30 Y C 3.004 178.872 175.900 -0.053 0.000 1.124 30 Y CA 0.822 58.882 58.100 -0.068 0.000 1.178 30 Y CB -0.246 38.147 38.460 -0.112 0.000 1.010 30 Y HN 0.284 nan 8.280 nan 0.000 0.536 31 Q N 0.138 120.018 119.800 0.134 0.000 2.119 31 Q HA -0.170 4.171 4.340 0.000 0.000 0.201 31 Q C 1.463 177.483 176.000 0.033 0.000 0.972 31 Q CA 1.532 57.371 55.803 0.059 0.000 0.847 31 Q CB 0.008 28.768 28.738 0.038 0.000 0.903 31 Q HN 0.402 nan 8.270 nan 0.000 0.433 32 D N 0.096 120.517 120.400 0.034 0.000 2.178 32 D HA -0.091 4.549 4.640 0.000 0.000 0.202 32 D C 1.618 177.918 176.300 0.000 0.000 0.974 32 D CA 1.164 55.173 54.000 0.015 0.000 0.841 32 D CB -0.048 40.762 40.800 0.017 0.000 0.953 32 D HN 0.276 nan 8.370 nan 0.000 0.478 33 A N 0.890 123.704 122.820 -0.010 0.000 1.968 33 A HA 0.081 4.401 4.320 0.000 0.000 0.217 33 A C 2.265 179.836 177.584 -0.023 0.000 1.169 33 A CA 1.620 53.638 52.037 -0.032 0.000 0.638 33 A CB -0.359 18.592 19.000 -0.082 0.000 0.812 33 A HN 0.216 nan 8.150 nan 0.000 0.446 34 A N -0.628 122.185 122.820 -0.011 0.000 1.968 34 A HA 0.140 4.460 4.320 0.000 0.000 0.217 34 A C 2.134 179.708 177.584 -0.017 0.000 1.169 34 A CA 1.472 53.502 52.037 -0.010 0.000 0.638 34 A CB -0.567 18.434 19.000 0.003 0.000 0.812 34 A HN 0.310 nan 8.150 nan 0.000 0.446 35 V N 0.593 120.500 119.914 -0.011 0.000 2.323 35 V HA -0.181 3.939 4.120 0.000 0.000 0.244 35 V C 2.035 178.120 176.094 -0.015 0.000 1.041 35 V CA 2.094 64.386 62.300 -0.013 0.000 1.025 35 V CB -0.715 31.105 31.823 -0.005 0.000 0.656 35 V HN 0.474 nan 8.190 nan 0.000 0.451 36 D N 0.082 120.475 120.400 -0.012 0.000 2.144 36 D HA -0.139 4.501 4.640 0.000 0.000 0.199 36 D C 1.970 178.260 176.300 -0.016 0.000 0.984 36 D CA 0.992 54.985 54.000 -0.012 0.000 0.834 36 D CB -0.229 40.565 40.800 -0.010 0.000 0.955 36 D HN 0.330 nan 8.370 nan 0.000 0.465 37 L N 1.055 122.265 121.223 -0.021 0.000 2.046 37 L HA -0.007 4.333 4.340 0.000 0.000 0.208 37 L C 2.216 179.066 176.870 -0.034 0.000 1.077 37 L CA 2.042 56.866 54.840 -0.027 0.000 0.747 37 L CB -0.933 41.108 42.059 -0.031 0.000 0.896 37 L HN 0.050 nan 8.230 nan 0.000 0.432 38 G N -0.898 107.878 108.800 -0.039 0.000 2.422 38 G HA2 -0.283 3.677 3.960 0.000 0.000 0.218 38 G HA3 -0.283 3.677 3.960 0.000 0.000 0.218 38 G C 1.398 176.279 174.900 -0.032 0.000 1.146 38 G CA 0.734 45.806 45.100 -0.048 0.000 0.769 38 G HN 0.455 nan 8.290 nan 0.000 0.547 39 N N 0.393 119.079 118.700 -0.022 0.000 2.381 39 N HA -0.043 4.697 4.740 0.000 0.000 0.182 39 N C 2.002 177.506 175.510 -0.011 0.000 1.025 39 N CA 0.975 54.017 53.050 -0.015 0.000 0.888 39 N CB -0.022 38.458 38.487 -0.010 0.000 0.965 39 N HN 0.341 nan 8.380 nan 0.000 0.438 40 E N 1.090 121.284 120.200 -0.011 0.000 2.051 40 E HA 0.060 4.410 4.350 0.000 0.000 0.189 40 E C 2.047 178.647 176.600 -0.000 0.000 0.979 40 E CA 0.572 56.970 56.400 -0.003 0.000 0.803 40 E CB -0.288 29.410 29.700 -0.004 0.000 0.761 40 E HN 0.212 nan 8.360 nan 0.000 0.451 41 L N -0.238 120.978 121.223 -0.012 0.000 2.013 41 L HA -0.218 4.122 4.340 0.000 0.000 0.212 41 L C 2.443 179.312 176.870 -0.001 0.000 1.073 41 L CA 1.284 56.119 54.840 -0.009 0.000 0.753 41 L CB -0.765 41.273 42.059 -0.034 0.000 0.890 41 L HN 0.095 nan 8.230 nan 0.000 0.432 42 V N 0.235 120.143 119.914 -0.010 0.000 2.255 42 V HA -0.315 3.805 4.120 0.000 0.000 0.247 42 V C 2.707 178.800 176.094 -0.001 0.000 1.051 42 V CA 2.187 64.483 62.300 -0.008 0.000 1.018 42 V CB -0.811 31.003 31.823 -0.015 0.000 0.641 42 V HN 0.671 nan 8.190 nan 0.000 0.445 43 S N 0.427 116.127 115.700 -0.000 0.000 2.440 43 S HA -0.205 4.265 4.470 0.000 0.000 0.238 43 S C 1.783 176.389 174.600 0.010 0.000 1.010 43 S CA 1.402 59.604 58.200 0.003 0.000 0.972 43 S CB -0.443 62.759 63.200 0.004 0.000 0.774 43 S HN 0.669 nan 8.310 nan 0.000 0.501 44 R N 0.816 121.326 120.500 0.018 0.000 2.432 44 R HA 0.289 4.629 4.340 0.000 0.000 0.260 44 R C -0.218 176.100 176.300 0.030 0.000 0.935 44 R CA 0.082 56.200 56.100 0.029 0.000 1.080 44 R CB 0.010 30.342 30.300 0.054 0.000 1.155 44 R HN 0.305 nan 8.270 nan 0.000 0.531 45 N N 0.920 119.632 118.700 0.020 0.000 2.747 45 N HA -0.184 4.556 4.740 0.000 0.000 0.249 45 N C -0.707 174.822 175.510 0.031 0.000 1.107 45 N CA 1.047 54.108 53.050 0.019 0.000 0.707 45 N CB -1.319 37.177 38.487 0.014 0.000 1.054 45 N HN 0.316 nan 8.380 nan 0.000 0.555 46 I N 0.513 121.103 120.570 0.035 0.000 2.359 46 I HA 0.227 4.397 4.170 0.000 0.000 0.294 46 I C 0.684 176.809 176.117 0.014 0.000 0.987 46 I CA -0.592 60.732 61.300 0.041 0.000 1.225 46 I CB 1.179 39.211 38.000 0.053 0.000 1.366 46 I HN -0.155 nan 8.210 nan 0.000 0.466 47 D N 4.501 124.911 120.400 0.016 0.000 2.451 47 D HA 0.417 5.057 4.640 0.000 0.000 0.259 47 D C -0.525 175.743 176.300 -0.052 0.000 1.201 47 D CA -0.275 53.725 54.000 0.000 0.000 1.028 47 D CB 1.632 42.455 40.800 0.037 0.000 1.095 47 D HN 0.141 nan 8.370 nan 0.000 0.539 48 L N 0.043 121.213 121.223 -0.088 0.000 2.334 48 L HA 0.441 4.782 4.340 0.000 0.000 0.273 48 L C -1.149 175.673 176.870 -0.080 0.000 1.013 48 L CA -0.573 54.205 54.840 -0.104 0.000 0.816 48 L CB 1.876 43.846 42.059 -0.149 0.000 1.278 48 L HN 0.066 nan 8.230 nan 0.000 0.431 49 V N 6.363 126.250 119.914 -0.046 0.000 2.340 49 V HA 0.410 4.530 4.120 0.000 0.000 0.277 49 V C -0.738 175.390 176.094 0.057 0.000 1.017 49 V CA -0.360 61.945 62.300 0.008 0.000 0.820 49 V CB 0.445 32.255 31.823 -0.021 0.000 1.028 49 V HN 0.827 nan 8.190 nan 0.000 0.436 50 Y N 1.881 122.121 120.300 -0.100 0.000 2.857 50 Y HA 0.864 5.408 4.550 -0.011 0.000 0.318 50 Y C 1.171 177.072 175.900 0.002 0.000 1.313 50 Y CA -0.312 57.737 58.100 -0.084 0.000 1.117 50 Y CB 1.333 39.750 38.460 -0.071 0.000 1.344 50 Y HN 0.433 nan 8.280 nan 0.000 0.525 51 G N 0.107 108.593 108.800 -0.522 0.000 2.637 51 G HA2 0.257 4.217 3.960 0.000 0.000 0.215 51 G HA3 0.257 4.217 3.960 0.000 0.000 0.215 51 G C 0.722 175.154 174.900 -0.780 0.000 1.289 51 G CA 0.511 45.318 45.100 -0.488 0.000 0.816 51 G HN 1.865 nan 8.290 nan 0.000 0.580 52 G N -1.623 106.558 108.800 -1.030 0.000 2.767 52 G HA2 0.517 4.477 3.960 0.000 0.000 0.228 52 G HA3 0.517 4.477 3.960 0.000 0.000 0.228 52 G C 0.035 174.838 174.900 -0.161 0.000 1.271 52 G CA 0.172 44.921 45.100 -0.585 0.000 1.029 52 G HN 1.128 nan 8.290 nan 0.000 0.543 53 G N -0.727 108.064 108.800 -0.016 0.000 3.015 53 G HA2 0.755 4.716 3.960 0.000 0.000 0.281 53 G HA3 0.755 4.716 3.960 0.000 0.000 0.281 53 G C 0.734 175.719 174.900 0.142 0.000 1.386 53 G CA 0.509 45.647 45.100 0.063 0.000 0.959 53 G HN 1.202 nan 8.290 nan 0.000 0.522 54 S N -1.481 114.268 115.700 0.081 0.000 2.603 54 S HA 0.315 4.785 4.470 0.000 0.000 0.232 54 S C 0.733 175.361 174.600 0.046 0.000 1.016 54 S CA -0.239 57.999 58.200 0.064 0.000 0.976 54 S CB -0.670 62.550 63.200 0.032 0.000 0.921 54 S HN 0.787 nan 8.310 nan 0.000 0.516 55 I N -1.430 119.169 120.570 0.048 0.000 2.924 55 I HA 0.872 5.042 4.170 0.000 0.000 0.316 55 I C 0.969 177.110 176.117 0.040 0.000 1.014 55 I CA -0.389 60.931 61.300 0.033 0.000 1.106 55 I CB 0.575 38.589 38.000 0.023 0.000 1.311 55 I HN 0.284 nan 8.210 nan 0.000 0.502 56 G N 2.396 111.210 108.800 0.024 0.000 2.633 56 G HA2 -0.213 3.747 3.960 0.000 0.000 0.263 56 G HA3 -0.213 3.747 3.960 0.000 0.000 0.263 56 G C -0.130 174.790 174.900 0.032 0.000 1.310 56 G CA 0.041 45.155 45.100 0.023 0.000 0.914 56 G HN 0.848 nan 8.290 nan 0.000 0.569 60 L N 0.858 122.078 121.223 -0.006 0.000 2.046 60 L HA 0.014 4.355 4.340 0.000 0.000 0.208 60 L C 2.738 179.582 176.870 -0.043 0.000 1.077 60 L CA 1.553 56.383 54.840 -0.017 0.000 0.747 60 L CB -0.381 41.677 42.059 -0.002 0.000 0.896 60 L HN 0.219 nan 8.230 nan 0.000 0.432 61 V N -0.669 119.210 119.914 -0.058 0.000 2.488 61 V HA -0.193 3.927 4.120 0.000 0.000 0.246 61 V C 2.631 178.620 176.094 -0.175 0.000 1.046 61 V CA 1.900 64.145 62.300 -0.092 0.000 1.053 61 V CB 0.146 31.925 31.823 -0.074 0.000 0.679 61 V HN 0.656 nan 8.190 nan 0.000 0.458 62 S N -0.541 114.981 115.700 -0.298 0.000 2.368 62 S HA -0.253 4.217 4.470 0.000 0.000 0.224 62 S C 1.944 176.408 174.600 -0.227 0.000 1.029 62 S CA 1.506 59.413 58.200 -0.488 0.000 0.988 62 S CB -0.544 62.021 63.200 -1.059 0.000 0.838 62 S HN 0.582 nan 8.310 nan 0.000 0.462 63 Q N 1.955 121.672 119.800 -0.139 0.000 2.119 63 Q HA 0.242 4.582 4.340 0.000 0.000 0.201 63 Q C 2.145 178.147 176.000 0.003 0.000 0.972 63 Q CA 1.568 57.339 55.803 -0.053 0.000 0.847 63 Q CB -0.938 27.771 28.738 -0.049 0.000 0.903 63 Q HN 0.656 nan 8.270 nan 0.000 0.433 64 A N -0.716 122.087 122.820 -0.030 0.000 1.933 64 A HA -0.118 4.202 4.320 0.000 0.000 0.218 64 A C 2.196 179.772 177.584 -0.013 0.000 1.175 64 A CA 1.647 53.674 52.037 -0.016 0.000 0.628 64 A CB -0.687 18.296 19.000 -0.029 0.000 0.814 64 A HN 0.262 nan 8.150 nan 0.000 0.444 65 V N -0.368 119.525 119.914 -0.036 0.000 2.453 65 V HA -0.216 3.904 4.120 0.000 0.000 0.247 65 V C 2.491 178.589 176.094 0.006 0.000 1.048 65 V CA 1.942 64.222 62.300 -0.033 0.000 1.049 65 V CB -0.946 30.832 31.823 -0.074 0.000 0.672 65 V HN 0.801 nan 8.190 nan 0.000 0.457 66 H N 0.577 119.607 119.070 -0.066 0.000 2.326 66 H HA -0.164 4.396 4.556 0.006 0.000 0.301 66 H C 2.061 177.377 175.328 -0.021 0.000 1.081 66 H CA 2.076 58.103 56.048 -0.035 0.000 1.334 66 H CB -0.046 29.694 29.762 -0.037 0.000 1.385 66 H HN 0.371 nan 8.280 nan 0.000 0.504 67 D N 0.078 120.541 120.400 0.106 0.000 2.123 67 D HA -0.112 4.528 4.640 0.000 0.000 0.196 67 D C 2.258 178.533 176.300 -0.042 0.000 0.992 67 D CA 1.347 55.370 54.000 0.039 0.000 0.833 67 D CB -0.951 39.885 40.800 0.060 0.000 0.954 67 D HN 0.573 nan 8.370 nan 0.000 0.455 68 G N -0.671 108.110 108.800 -0.033 0.000 2.586 68 G HA2 0.072 4.032 3.960 0.000 0.000 0.215 68 G HA3 0.072 4.032 3.960 0.000 0.000 0.215 68 G C 1.218 176.082 174.900 -0.061 0.000 1.128 68 G CA 0.917 45.994 45.100 -0.038 0.000 0.774 68 G HN 0.541 nan 8.290 nan 0.000 0.543 69 G N -1.107 107.627 108.800 -0.110 0.000 2.141 69 G HA2 -0.229 3.731 3.960 0.000 0.000 0.242 69 G HA3 -0.229 3.731 3.960 0.000 0.000 0.242 69 G C 0.501 175.352 174.900 -0.081 0.000 0.982 69 G CA 0.044 45.070 45.100 -0.123 0.000 0.662 69 G HN 0.504 nan 8.290 nan 0.000 0.527 70 R N -0.099 120.370 120.500 -0.052 0.000 2.607 70 R HA 0.509 4.850 4.340 0.000 0.000 0.261 70 R C 0.263 176.602 176.300 0.064 0.000 1.051 70 R CA -0.846 55.257 56.100 0.004 0.000 1.110 70 R CB 0.343 30.646 30.300 0.006 0.000 1.158 70 R HN 0.514 nan 8.270 nan 0.000 0.543 71 H N -0.123 118.931 119.070 -0.027 0.000 2.582 71 H HA 0.363 4.919 4.556 0.000 0.000 0.345 71 H C -0.877 174.452 175.328 0.003 0.000 1.104 71 H CA -0.486 55.558 56.048 -0.007 0.000 1.390 71 H CB 0.930 30.690 29.762 -0.004 0.000 1.461 71 H HN 0.011 nan 8.280 nan 0.000 0.551 72 V N 7.021 126.937 119.914 0.002 0.000 2.638 72 V HA 0.293 4.413 4.120 0.000 0.000 0.306 72 V C -0.345 175.642 176.094 -0.179 0.000 1.052 72 V CA -0.624 61.605 62.300 -0.119 0.000 0.885 72 V CB 1.802 33.610 31.823 -0.026 0.000 0.999 72 V HN 0.630 nan 8.190 nan 0.000 0.424 73 I N 3.497 123.987 120.570 -0.134 0.000 2.466 73 I HA 0.700 4.871 4.170 0.000 0.000 0.289 73 I C 0.370 176.575 176.117 0.145 0.000 1.026 73 I CA -0.419 60.851 61.300 -0.051 0.000 1.078 73 I CB 2.208 40.108 38.000 -0.167 0.000 1.249 73 I HN 0.729 nan 8.210 nan 0.000 0.429 74 G N 6.623 115.483 108.800 0.100 0.000 2.544 74 G HA2 0.717 4.677 3.960 0.000 0.000 0.313 74 G HA3 0.717 4.677 3.960 0.000 0.000 0.313 74 G C -1.118 173.712 174.900 -0.117 0.000 1.316 74 G CA -0.353 44.646 45.100 -0.168 0.000 0.944 74 G HN 0.309 nan 8.290 nan 0.000 0.489 75 I N 3.082 123.588 120.570 -0.106 0.000 2.321 75 I HA 0.421 4.591 4.170 0.000 0.000 0.291 75 I C 0.398 176.486 176.117 -0.048 0.000 0.998 75 I CA -1.014 60.269 61.300 -0.028 0.000 1.227 75 I CB 1.464 39.491 38.000 0.045 0.000 1.368 75 I HN 0.510 nan 8.210 nan 0.000 0.466 76 I N 4.375 124.927 120.570 -0.031 0.000 2.569 76 I HA 0.720 4.890 4.170 0.000 0.000 0.296 76 I C -2.749 173.367 176.117 -0.002 0.000 1.028 76 I CA -2.520 58.763 61.300 -0.029 0.000 1.082 76 I CB 2.172 40.149 38.000 -0.039 0.000 1.264 76 I HN 0.235 nan 8.210 nan 0.000 0.429 77 P HA 0.141 nan 4.420 nan 0.000 0.271 77 P C -0.035 177.267 177.300 0.004 0.000 1.220 77 P CA -0.315 62.790 63.100 0.008 0.000 0.768 77 P CB 0.835 32.537 31.700 0.002 0.000 0.848 78 K N 1.902 122.308 120.400 0.009 0.000 2.519 78 K HA -0.125 4.195 4.320 0.000 0.000 0.196 78 K C 1.477 178.079 176.600 0.004 0.000 1.041 78 K CA 1.392 57.684 56.287 0.008 0.000 0.954 78 K CB -0.294 32.213 32.500 0.012 0.000 0.774 78 K HN 0.589 nan 8.250 nan 0.000 0.480 79 T N -0.170 114.384 114.554 0.001 0.000 2.607 79 T HA -0.201 4.149 4.350 0.000 0.000 0.267 79 T C 1.250 175.949 174.700 -0.002 0.000 1.049 79 T CA 1.441 63.540 62.100 -0.002 0.000 1.162 79 T CB -0.663 68.201 68.868 -0.006 0.000 0.863 79 T HN 0.291 nan 8.240 nan 0.000 0.424 91 G N 1.736 110.658 108.800 0.202 0.000 2.726 91 G HA2 -0.169 3.791 3.960 0.000 0.000 0.261 91 G HA3 -0.169 3.791 3.960 0.000 0.000 0.261 91 G C -0.044 174.967 174.900 0.185 0.000 1.352 91 G CA 0.819 46.069 45.100 0.249 0.000 0.906 91 G HN 1.900 nan 8.290 nan 0.000 0.566 92 E N -1.707 118.625 120.200 0.220 0.000 2.425 92 E HA 0.422 4.772 4.350 0.000 0.000 0.258 92 E C -0.114 176.551 176.600 0.109 0.000 1.151 92 E CA -0.076 56.422 56.400 0.163 0.000 0.958 92 E CB 0.526 30.356 29.700 0.217 0.000 0.968 92 E HN 0.701 nan 8.360 nan 0.000 0.451 93 V N 3.534 123.492 119.914 0.074 0.000 2.612 93 V HA 0.418 4.538 4.120 0.000 0.000 0.301 93 V C -0.615 175.497 176.094 0.030 0.000 1.059 93 V CA -0.743 61.585 62.300 0.046 0.000 0.886 93 V CB 1.633 33.480 31.823 0.040 0.000 1.007 93 V HN 0.665 nan 8.190 nan 0.000 0.426 94 R N 2.665 123.176 120.500 0.018 0.000 2.670 94 R HA 0.888 5.229 4.340 0.000 0.000 0.289 94 R C -0.644 175.666 176.300 0.017 0.000 0.965 94 R CA -0.682 55.431 56.100 0.021 0.000 0.899 94 R CB 2.546 32.862 30.300 0.027 0.000 1.173 94 R HN 0.803 nan 8.270 nan 0.000 0.456 95 A N 2.490 125.323 122.820 0.022 0.000 2.311 95 A HA 0.568 4.888 4.320 0.000 0.000 0.306 95 A C -0.273 177.328 177.584 0.029 0.000 1.189 95 A CA -0.685 51.363 52.037 0.019 0.000 0.791 95 A CB 0.961 19.970 19.000 0.014 0.000 1.172 95 A HN 0.500 nan 8.150 nan 0.000 0.481 96 V N 0.052 119.986 119.914 0.034 0.000 2.994 96 V HA 0.836 4.956 4.120 0.000 0.000 0.318 96 V C 1.319 177.434 176.094 0.035 0.000 1.085 96 V CA -0.157 62.168 62.300 0.042 0.000 0.998 96 V CB 0.775 32.633 31.823 0.059 0.000 1.063 96 V HN 1.412 nan 8.190 nan 0.000 0.447 97 A N 2.415 125.256 122.820 0.035 0.000 1.859 97 A HA -0.147 4.173 4.320 0.000 0.000 0.218 97 A C 0.883 178.481 177.584 0.023 0.000 1.242 97 A CA 2.581 54.635 52.037 0.028 0.000 0.661 97 A CB -1.131 17.887 19.000 0.031 0.000 0.842 97 A HN 1.259 nan 8.150 nan 0.000 0.455 101 Q N 1.539 121.448 119.800 0.182 0.000 2.291 101 Q HA -0.074 4.267 4.340 0.000 0.000 0.205 101 Q C 2.032 178.102 176.000 0.117 0.000 0.970 101 Q CA 1.027 56.903 55.803 0.121 0.000 0.876 101 Q CB 0.144 28.937 28.738 0.091 0.000 0.935 101 Q HN 0.428 nan 8.270 nan 0.000 0.455 102 R N 1.297 121.867 120.500 0.116 0.000 2.061 102 R HA -0.147 4.193 4.340 0.000 0.000 0.230 102 R C 1.878 178.263 176.300 0.141 0.000 1.140 102 R CA 1.532 57.697 56.100 0.108 0.000 0.940 102 R CB 0.115 30.464 30.300 0.082 0.000 0.839 102 R HN -0.021 nan 8.270 nan 0.000 0.429 103 K N 0.398 120.887 120.400 0.148 0.000 2.063 103 K HA -0.102 4.218 4.320 0.000 0.000 0.208 103 K C 2.017 178.746 176.600 0.215 0.000 1.048 103 K CA 1.702 58.087 56.287 0.164 0.000 0.928 103 K CB -0.340 32.214 32.500 0.089 0.000 0.713 103 K HN 0.328 nan 8.250 nan 0.000 0.442 104 A N 1.261 124.200 122.820 0.198 0.000 1.883 104 A HA -0.153 4.167 4.320 0.000 0.000 0.217 104 A C 1.030 178.672 177.584 0.098 0.000 1.186 104 A CA 1.225 53.359 52.037 0.161 0.000 0.624 104 A CB -0.288 18.764 19.000 0.086 0.000 0.822 104 A HN 0.166 nan 8.150 nan 0.000 0.444 108 K N -0.040 120.385 120.400 0.040 0.000 2.097 108 K HA -0.169 4.151 4.320 0.000 0.000 0.206 108 K C 1.081 177.573 176.600 -0.180 0.000 1.049 108 K CA 1.600 57.809 56.287 -0.130 0.000 0.933 108 K CB -0.249 32.073 32.500 -0.297 0.000 0.717 108 K HN 0.634 nan 8.250 nan 0.000 0.442 109 H N -0.056 119.055 119.070 0.068 0.000 2.539 109 H HA 0.086 4.642 4.556 -0.000 0.000 0.267 109 H C 0.445 175.769 175.328 -0.007 0.000 0.982 109 H CA 0.483 56.551 56.048 0.033 0.000 1.146 109 H CB 0.185 29.968 29.762 0.034 0.000 1.382 109 H HN 0.197 nan 8.280 nan 0.000 0.577 110 S N -0.494 115.224 115.700 0.030 0.000 2.638 110 S HA 0.287 4.757 4.470 0.000 0.000 0.302 110 S C 0.206 174.690 174.600 -0.192 0.000 1.096 110 S CA -0.842 57.294 58.200 -0.107 0.000 0.953 110 S CB 2.568 65.632 63.200 -0.227 0.000 1.107 110 S HN -0.130 nan 8.310 nan 0.000 0.503 111 D N 0.774 121.059 120.400 -0.191 0.000 2.277 111 D HA 0.472 5.112 4.640 0.000 0.000 0.209 111 D C 0.779 176.929 176.300 -0.250 0.000 0.970 111 D CA 1.069 55.012 54.000 -0.095 0.000 0.874 111 D CB 0.195 41.081 40.800 0.143 0.000 0.982 111 D HN 0.778 nan 8.370 nan 0.000 0.504 112 A N -0.699 121.784 122.820 -0.562 0.000 2.524 112 A HA 0.727 5.047 4.320 0.000 0.000 0.289 112 A C -1.669 175.328 177.584 -0.978 0.000 1.248 112 A CA -0.626 51.002 52.037 -0.681 0.000 0.712 112 A CB 1.112 19.658 19.000 -0.758 0.000 1.312 112 A HN -0.046 nan 8.150 nan 0.000 0.441 113 F N -0.607 119.271 119.950 -0.121 0.000 2.569 113 F HA 0.727 5.253 4.527 -0.002 0.000 0.312 113 F C -0.310 175.444 175.800 -0.077 0.000 1.109 113 F CA -0.379 57.574 58.000 -0.079 0.000 0.919 113 F CB 2.039 41.082 39.000 0.072 0.000 1.211 113 F HN 0.378 nan 8.300 nan 0.000 0.446 114 I N 1.931 122.545 120.570 0.074 0.000 2.769 114 I HA 0.766 4.936 4.170 0.000 0.000 0.298 114 I C -0.986 175.192 176.117 0.102 0.000 1.128 114 I CA -1.098 60.227 61.300 0.042 0.000 1.031 114 I CB 2.328 40.301 38.000 -0.045 0.000 1.235 114 I HN 0.694 nan 8.210 nan 0.000 0.423 115 A N 6.178 129.061 122.820 0.106 0.000 2.330 115 A HA 0.813 5.134 4.320 0.000 0.000 0.313 115 A C -0.943 176.752 177.584 0.185 0.000 1.124 115 A CA -0.408 51.730 52.037 0.168 0.000 0.774 115 A CB 1.110 20.181 19.000 0.118 0.000 1.198 115 A HN 0.651 nan 8.150 nan 0.000 0.465 116 L N 2.323 123.659 121.223 0.189 0.000 2.448 116 L HA 0.426 4.766 4.340 0.000 0.000 0.258 116 L C -2.002 174.984 176.870 0.193 0.000 1.104 116 L CA -2.249 52.677 54.840 0.142 0.000 0.800 116 L CB 1.299 43.395 42.059 0.061 0.000 1.241 116 L HN 0.413 nan 8.230 nan 0.000 0.472 117 P HA 0.142 nan 4.420 nan 0.000 0.266 117 P C -0.594 176.603 177.300 -0.172 0.000 1.193 117 P CA 0.212 63.022 63.100 -0.484 0.000 0.770 117 P CB 0.587 31.769 31.700 -0.864 0.000 0.836 118 G N 0.325 109.082 108.800 -0.072 0.000 2.495 118 G HA2 0.546 4.506 3.960 0.000 0.000 0.294 118 G HA3 0.546 4.506 3.960 0.000 0.000 0.294 118 G C -0.589 174.403 174.900 0.153 0.000 1.397 118 G CA -0.149 44.994 45.100 0.071 0.000 0.790 118 G HN 0.616 nan 8.290 nan 0.000 0.486 119 G N -1.485 107.361 108.800 0.077 0.000 2.773 119 G HA2 0.430 4.390 3.960 0.000 0.000 0.186 119 G HA3 0.430 4.390 3.960 0.000 0.000 0.186 119 G C 0.733 175.662 174.900 0.047 0.000 1.411 119 G CA -0.011 45.083 45.100 -0.011 0.000 1.054 119 G HN 0.437 nan 8.290 nan 0.000 0.579 120 Y N 0.968 121.292 120.300 0.041 0.000 2.114 120 Y HA -0.106 4.446 4.550 0.002 0.000 0.282 120 Y C 3.033 178.926 175.900 -0.012 0.000 1.165 120 Y CA 1.378 59.483 58.100 0.008 0.000 1.148 120 Y CB -1.055 37.398 38.460 -0.012 0.000 0.972 120 Y HN 0.392 nan 8.280 nan 0.000 0.504 121 G N -1.185 107.709 108.800 0.156 0.000 2.421 121 G HA2 -0.247 3.713 3.960 0.000 0.000 0.216 121 G HA3 -0.247 3.713 3.960 0.000 0.000 0.216 121 G C 1.800 176.691 174.900 -0.015 0.000 1.171 121 G CA 1.671 46.800 45.100 0.049 0.000 0.775 121 G HN 0.369 nan 8.290 nan 0.000 0.543 122 T N 1.046 115.624 114.554 0.041 0.000 2.684 122 T HA -0.148 4.203 4.350 0.000 0.000 0.267 122 T C 2.234 176.932 174.700 -0.003 0.000 1.036 122 T CA 1.307 63.435 62.100 0.047 0.000 1.148 122 T CB -0.269 68.702 68.868 0.172 0.000 0.863 122 T HN 0.128 nan 8.240 nan 0.000 0.436 123 L N 1.408 122.678 121.223 0.078 0.000 2.131 123 L HA 0.007 4.347 4.340 0.000 0.000 0.210 123 L C 2.383 179.219 176.870 -0.056 0.000 1.092 123 L CA 1.738 56.616 54.840 0.063 0.000 0.759 123 L CB -0.590 41.559 42.059 0.149 0.000 0.903 123 L HN 0.188 nan 8.230 nan 0.000 0.435 124 E N -0.148 120.003 120.200 -0.082 0.000 2.112 124 E HA -0.212 4.138 4.350 0.000 0.000 0.190 124 E C 1.842 178.262 176.600 -0.300 0.000 0.979 124 E CA 1.209 57.519 56.400 -0.150 0.000 0.814 124 E CB 0.004 29.641 29.700 -0.105 0.000 0.762 124 E HN 0.691 nan 8.360 nan 0.000 0.460 125 E N 0.542 120.488 120.200 -0.423 0.000 2.106 125 E HA -0.175 4.175 4.350 0.000 0.000 0.192 125 E C 2.208 178.334 176.600 -0.790 0.000 0.984 125 E CA 0.995 56.920 56.400 -0.791 0.000 0.806 125 E CB -0.114 28.756 29.700 -1.384 0.000 0.750 125 E HN 0.155 nan 8.360 nan 0.000 0.458 126 L N 0.863 121.779 121.223 -0.512 0.000 1.988 126 L HA -0.147 4.193 4.340 0.000 0.000 0.207 126 L C 2.076 178.775 176.870 -0.285 0.000 1.071 126 L CA 1.578 56.239 54.840 -0.299 0.000 0.744 126 L CB -0.333 41.635 42.059 -0.152 0.000 0.893 126 L HN 0.101 nan 8.230 nan 0.000 0.433 127 L N -0.419 120.659 121.223 -0.241 0.000 2.191 127 L HA -0.216 4.124 4.340 0.000 0.000 0.212 127 L C 2.581 179.264 176.870 -0.312 0.000 1.103 127 L CA 1.543 56.261 54.840 -0.203 0.000 0.769 127 L CB -0.469 41.511 42.059 -0.131 0.000 0.908 127 L HN 0.515 nan 8.230 nan 0.000 0.438 128 E N 0.103 120.022 120.200 -0.469 0.000 2.028 128 E HA -0.200 4.150 4.350 0.000 0.000 0.191 128 E C 2.187 178.157 176.600 -1.050 0.000 0.988 128 E CA 1.827 57.767 56.400 -0.767 0.000 0.799 128 E CB 0.092 29.284 29.700 -0.846 0.000 0.755 128 E HN 0.376 nan 8.360 nan 0.000 0.447 129 V N -0.604 118.787 119.914 -0.872 0.000 2.427 129 V HA -0.188 3.932 4.120 0.000 0.000 0.248 129 V C 2.282 178.290 176.094 -0.143 0.000 1.051 129 V CA 1.463 63.364 62.300 -0.664 0.000 1.048 129 V CB -0.671 30.508 31.823 -1.074 0.000 0.666 129 V HN 0.243 nan 8.190 nan 0.000 0.456 130 I N 1.047 121.513 120.570 -0.172 0.000 2.315 130 I HA -0.188 3.982 4.170 0.000 0.000 0.248 130 I C 2.740 178.840 176.117 -0.028 0.000 1.117 130 I CA 2.026 63.303 61.300 -0.039 0.000 1.404 130 I CB -0.683 37.284 38.000 -0.055 0.000 1.071 130 I HN 0.310 nan 8.210 nan 0.000 0.419 131 T N -0.243 114.253 114.554 -0.097 0.000 2.746 131 T HA -0.168 4.182 4.350 0.000 0.000 0.267 131 T C 1.471 176.251 174.700 0.133 0.000 1.039 131 T CA 1.163 63.254 62.100 -0.016 0.000 1.142 131 T CB -0.259 68.576 68.868 -0.056 0.000 0.866 131 T HN 0.336 nan 8.240 nan 0.000 0.444 132 W N 1.523 122.831 121.300 0.014 0.000 2.363 132 W HA 0.161 4.822 4.660 0.002 0.000 0.296 132 W C 2.797 179.250 176.519 -0.110 0.000 1.212 132 W CA 0.087 57.453 57.345 0.035 0.000 1.260 132 W CB -1.441 28.135 29.460 0.194 0.000 1.131 132 W HN 0.291 nan 8.180 nan 0.000 0.530 133 A N -0.117 122.674 122.820 -0.049 0.000 1.969 133 A HA -0.233 4.087 4.320 0.000 0.000 0.218 133 A C 2.050 179.578 177.584 -0.094 0.000 1.169 133 A CA 1.806 53.648 52.037 -0.325 0.000 0.635 133 A CB -0.879 17.969 19.000 -0.254 0.000 0.810 133 A HN 0.404 nan 8.150 nan 0.000 0.445 134 Q N -0.338 119.456 119.800 -0.010 0.000 2.079 134 Q HA -0.063 4.277 4.340 0.000 0.000 0.200 134 Q C 1.690 177.702 176.000 0.020 0.000 0.974 134 Q CA 1.268 57.077 55.803 0.010 0.000 0.840 134 Q CB -0.173 28.582 28.738 0.027 0.000 0.898 134 Q HN 0.674 nan 8.270 nan 0.000 0.430 135 L N -0.785 120.466 121.223 0.047 0.000 2.552 135 L HA 0.114 4.454 4.340 0.000 0.000 0.227 135 L C 1.282 178.162 176.870 0.016 0.000 1.146 135 L CA 0.561 55.426 54.840 0.042 0.000 0.858 135 L CB -0.039 42.064 42.059 0.073 0.000 0.969 135 L HN 0.558 nan 8.230 nan 0.000 0.451 136 G N -0.008 108.789 108.800 -0.004 0.000 2.143 136 G HA2 -0.294 3.666 3.960 0.000 0.000 0.249 136 G HA3 -0.294 3.666 3.960 0.000 0.000 0.249 136 G C 0.812 175.707 174.900 -0.009 0.000 0.981 136 G CA 0.407 45.496 45.100 -0.018 0.000 0.665 136 G HN 0.336 nan 8.290 nan 0.000 0.528 137 I N 0.400 120.973 120.570 0.005 0.000 2.142 137 I HA 0.038 4.208 4.170 0.000 0.000 0.240 137 I C 1.509 177.684 176.117 0.096 0.000 1.078 137 I CA 1.975 63.282 61.300 0.013 0.000 1.343 137 I CB -0.237 37.737 38.000 -0.043 0.000 1.046 137 I HN 0.684 nan 8.210 nan 0.000 0.405 138 H N -2.291 116.844 119.070 0.108 0.000 2.855 138 H HA 0.451 5.007 4.556 0.001 0.000 0.363 138 H C -0.834 174.586 175.328 0.152 0.000 1.185 138 H CA -0.921 55.212 56.048 0.141 0.000 1.174 138 H CB 1.405 31.307 29.762 0.234 0.000 1.857 138 H HN -0.123 nan 8.280 nan 0.000 0.565 139 D N -0.455 120.090 120.400 0.241 0.000 2.623 139 D HA 0.159 4.799 4.640 0.000 0.000 0.252 139 D C -0.779 175.694 176.300 0.288 0.000 1.294 139 D CA -0.414 53.678 54.000 0.154 0.000 0.824 139 D CB 0.122 40.986 40.800 0.107 0.000 1.070 139 D HN 0.430 nan 8.370 nan 0.000 0.487 140 K N 1.327 122.096 120.400 0.615 0.000 2.322 140 K HA 0.319 4.639 4.320 0.000 0.000 0.283 140 K C -2.420 174.410 176.600 0.383 0.000 1.042 140 K CA -1.562 54.977 56.287 0.421 0.000 0.958 140 K CB 0.899 33.573 32.500 0.290 0.000 0.984 140 K HN 0.099 nan 8.250 nan 0.000 0.473 141 P HA 0.021 nan 4.420 nan 0.000 0.271 141 P C -1.003 176.408 177.300 0.185 0.000 1.218 141 P CA -0.273 62.935 63.100 0.180 0.000 0.780 141 P CB 0.691 32.483 31.700 0.155 0.000 0.901 142 V N 2.693 122.723 119.914 0.193 0.000 2.487 142 V HA 0.777 4.897 4.120 0.000 0.000 0.298 142 V C 0.521 176.672 176.094 0.094 0.000 1.028 142 V CA -0.364 62.059 62.300 0.205 0.000 0.860 142 V CB 1.727 33.680 31.823 0.217 0.000 0.991 142 V HN 0.751 nan 8.190 nan 0.000 0.427 143 G N 3.742 112.579 108.800 0.062 0.000 2.563 143 G HA2 0.771 4.731 3.960 0.000 0.000 0.302 143 G HA3 0.771 4.731 3.960 0.000 0.000 0.302 143 G C -1.527 173.375 174.900 0.004 0.000 1.301 143 G CA -0.752 44.361 45.100 0.022 0.000 0.965 143 G HN 0.579 nan 8.290 nan 0.000 0.480 144 L N 1.617 122.833 121.223 -0.013 0.000 2.322 144 L HA 0.416 4.756 4.340 0.000 0.000 0.281 144 L C -0.448 176.453 176.870 0.052 0.000 1.014 144 L CA -1.013 53.811 54.840 -0.027 0.000 0.815 144 L CB 2.089 44.081 42.059 -0.112 0.000 1.247 144 L HN 0.203 nan 8.230 nan 0.000 0.421 145 L N 4.710 125.991 121.223 0.096 0.000 2.328 145 L HA 0.244 4.584 4.340 0.000 0.000 0.280 145 L C -0.002 176.945 176.870 0.127 0.000 1.111 145 L CA 0.093 54.979 54.840 0.077 0.000 0.909 145 L CB 0.179 42.263 42.059 0.041 0.000 1.277 145 L HN 0.624 nan 8.230 nan 0.000 0.433 146 N N 3.875 122.651 118.700 0.128 0.000 2.466 146 N HA 0.020 4.760 4.740 0.000 0.000 0.263 146 N C -0.642 174.871 175.510 0.005 0.000 1.178 146 N CA -0.024 53.117 53.050 0.152 0.000 0.983 146 N CB 0.444 39.020 38.487 0.148 0.000 1.331 146 N HN 0.275 nan 8.380 nan 0.000 0.500 147 V N 3.784 123.618 119.914 -0.132 0.000 2.427 147 V HA 0.044 4.164 4.120 0.000 0.000 0.268 147 V C 0.291 176.209 176.094 -0.293 0.000 1.046 147 V CA -0.607 61.487 62.300 -0.344 0.000 0.970 147 V CB 0.546 31.871 31.823 -0.830 0.000 1.001 147 V HN 0.595 nan 8.190 nan 0.000 0.476 148 D N 4.690 125.016 120.400 -0.124 0.000 2.686 148 D HA -0.209 4.431 4.640 0.000 0.000 0.235 148 D C 1.384 177.710 176.300 0.044 0.000 1.160 148 D CA 1.540 55.535 54.000 -0.007 0.000 0.645 148 D CB -1.110 39.731 40.800 0.070 0.000 1.039 148 D HN 1.334 nan 8.370 nan 0.000 0.423 149 G N -0.858 107.966 108.800 0.040 0.000 2.166 149 G HA2 -0.495 3.465 3.960 0.000 0.000 0.260 149 G HA3 -0.495 3.465 3.960 0.000 0.000 0.260 149 G C 0.801 175.743 174.900 0.071 0.000 0.986 149 G CA 0.911 46.049 45.100 0.063 0.000 0.683 149 G HN 0.513 nan 8.290 nan 0.000 0.527 150 Y N 0.216 120.468 120.300 -0.079 0.000 2.062 150 Y HA -0.249 4.305 4.550 0.006 0.000 0.276 150 Y C 2.337 178.115 175.900 -0.202 0.000 1.189 150 Y CA 2.748 60.749 58.100 -0.164 0.000 1.130 150 Y CB -0.262 37.989 38.460 -0.349 0.000 0.959 150 Y HN 0.387 nan 8.280 nan 0.000 0.499 151 Y N 0.057 120.395 120.300 0.064 0.000 2.466 151 Y HA 0.019 4.569 4.550 0.000 0.000 0.272 151 Y C 1.833 177.728 175.900 -0.007 0.000 1.169 151 Y CA 0.138 58.235 58.100 -0.005 0.000 1.285 151 Y CB -0.648 37.870 38.460 0.096 0.000 1.078 151 Y HN 0.187 nan 8.280 nan 0.000 0.523 152 N N -0.130 118.633 118.700 0.105 0.000 2.060 152 N HA -0.203 4.538 4.740 0.000 0.000 0.195 152 N C 1.899 177.451 175.510 0.070 0.000 1.028 152 N CA 1.998 55.096 53.050 0.080 0.000 0.861 152 N CB -0.507 38.009 38.487 0.048 0.000 1.029 152 N HN 0.145 nan 8.380 nan 0.000 0.428 153 S N 0.316 116.039 115.700 0.037 0.000 2.423 153 S HA -0.023 4.447 4.470 0.000 0.000 0.231 153 S C 1.802 176.468 174.600 0.109 0.000 1.014 153 S CA 0.257 58.487 58.200 0.050 0.000 0.965 153 S CB -0.181 63.020 63.200 0.002 0.000 0.785 153 S HN 0.234 nan 8.310 nan 0.000 0.495 154 L N 1.813 123.111 121.223 0.126 0.000 2.027 154 L HA 0.077 4.417 4.340 0.000 0.000 0.206 154 L C 1.889 178.869 176.870 0.184 0.000 1.074 154 L CA 1.581 56.532 54.840 0.186 0.000 0.745 154 L CB -0.592 41.603 42.059 0.226 0.000 0.898 154 L HN 0.258 nan 8.230 nan 0.000 0.433 155 L N -1.191 120.115 121.223 0.137 0.000 2.131 155 L HA -0.193 4.147 4.340 0.000 0.000 0.210 155 L C 2.442 179.356 176.870 0.073 0.000 1.092 155 L CA 1.298 56.192 54.840 0.091 0.000 0.759 155 L CB -0.573 41.533 42.059 0.078 0.000 0.903 155 L HN 0.243 nan 8.230 nan 0.000 0.435 156 S N -0.596 115.157 115.700 0.089 0.000 2.387 156 S HA -0.134 4.336 4.470 0.000 0.000 0.226 156 S C 1.717 176.366 174.600 0.081 0.000 1.026 156 S CA 0.844 59.086 58.200 0.070 0.000 0.972 156 S CB -0.250 62.993 63.200 0.072 0.000 0.814 156 S HN 0.386 nan 8.310 nan 0.000 0.477 157 F N 2.924 122.885 119.950 0.018 0.000 2.102 157 F HA -0.102 4.425 4.527 0.001 0.000 0.298 157 F C 1.764 177.578 175.800 0.022 0.000 1.105 157 F CA 1.092 59.101 58.000 0.016 0.000 1.239 157 F CB -0.435 38.571 39.000 0.010 0.000 0.991 157 F HN 0.067 nan 8.300 nan 0.000 0.474 158 I N 0.982 121.432 120.570 -0.201 0.000 2.163 158 I HA -0.302 3.868 4.170 0.000 0.000 0.243 158 I C 2.157 178.141 176.117 -0.220 0.000 1.085 158 I CA 1.546 62.685 61.300 -0.268 0.000 1.347 158 I CB -1.575 36.394 38.000 -0.052 0.000 1.044 158 I HN 0.176 nan 8.210 nan 0.000 0.408 159 D N 0.822 121.154 120.400 -0.113 0.000 2.149 159 D HA -0.248 4.392 4.640 0.000 0.000 0.194 159 D C 2.134 178.370 176.300 -0.106 0.000 1.001 159 D CA 1.533 55.487 54.000 -0.076 0.000 0.849 159 D CB -0.109 40.673 40.800 -0.031 0.000 0.939 159 D HN 0.217 nan 8.370 nan 0.000 0.449 160 K N 1.138 121.446 120.400 -0.154 0.000 2.057 160 K HA 0.004 4.325 4.320 0.000 0.000 0.206 160 K C 1.685 178.184 176.600 -0.169 0.000 1.050 160 K CA 1.462 57.666 56.287 -0.138 0.000 0.935 160 K CB -0.515 31.915 32.500 -0.117 0.000 0.715 160 K HN 0.003 nan 8.250 nan 0.000 0.439 161 A N -0.065 122.532 122.820 -0.373 0.000 2.248 161 A HA 0.019 4.339 4.320 0.000 0.000 0.210 161 A C 1.828 179.376 177.584 -0.060 0.000 1.174 161 A CA 1.169 53.053 52.037 -0.254 0.000 0.750 161 A CB -0.297 18.370 19.000 -0.555 0.000 0.780 161 A HN 0.155 nan 8.150 nan 0.000 0.478 162 V N -1.198 118.665 119.914 -0.086 0.000 2.788 162 V HA -0.057 4.063 4.120 0.000 0.000 0.241 162 V C 2.254 178.320 176.094 -0.048 0.000 1.083 162 V CA 1.350 63.618 62.300 -0.053 0.000 1.103 162 V CB -0.020 31.770 31.823 -0.054 0.000 0.800 162 V HN 0.747 nan 8.190 nan 0.000 0.476 163 E N 0.331 120.505 120.200 -0.043 0.000 2.204 163 E HA -0.195 4.155 4.350 0.000 0.000 0.194 163 E C 1.564 178.142 176.600 -0.038 0.000 0.989 163 E CA 0.945 57.324 56.400 -0.035 0.000 0.824 163 E CB 0.179 29.866 29.700 -0.022 0.000 0.756 163 E HN 0.479 nan 8.360 nan 0.000 0.477 164 E N -0.352 119.843 120.200 -0.009 0.000 2.489 164 E HA 0.068 4.418 4.350 0.000 0.000 0.193 164 E C 0.754 177.177 176.600 -0.296 0.000 1.057 164 E CA 0.654 57.043 56.400 -0.017 0.000 0.866 164 E CB 0.644 30.479 29.700 0.225 0.000 0.916 164 E HN 0.406 nan 8.360 nan 0.000 0.500 165 G N 1.107 109.750 108.800 -0.261 0.000 2.212 165 G HA2 -0.279 3.681 3.960 0.000 0.000 0.255 165 G HA3 -0.279 3.681 3.960 0.000 0.000 0.255 165 G C 0.282 174.835 174.900 -0.577 0.000 1.062 165 G CA 0.212 45.081 45.100 -0.384 0.000 0.815 165 G HN 0.286 nan 8.290 nan 0.000 0.497 166 F N -0.728 119.196 119.950 -0.044 0.000 2.746 166 F HA 0.482 5.009 4.527 0.001 0.000 0.313 166 F C 1.188 176.964 175.800 -0.039 0.000 1.095 166 F CA -0.314 57.666 58.000 -0.035 0.000 1.224 166 F CB 0.702 39.682 39.000 -0.033 0.000 1.060 166 F HN 0.186 nan 8.300 nan 0.000 0.584 167 I N 0.657 121.275 120.570 0.080 0.000 2.497 167 I HA 0.165 4.335 4.170 0.000 0.000 0.284 167 I C 0.008 176.122 176.117 -0.005 0.000 1.060 167 I CA -0.935 60.384 61.300 0.032 0.000 1.071 167 I CB 1.611 39.614 38.000 0.006 0.000 1.216 167 I HN -0.063 nan 8.210 nan 0.000 0.442 168 S N 5.694 121.391 115.700 -0.005 0.000 2.558 168 S HA 0.114 4.584 4.470 0.000 0.000 0.287 168 S C -1.808 172.783 174.600 -0.016 0.000 1.321 168 S CA -0.590 57.600 58.200 -0.016 0.000 1.048 168 S CB 0.584 63.778 63.200 -0.010 0.000 0.844 168 S HN 0.415 nan 8.310 nan 0.000 0.512 169 P HA -0.078 nan 4.420 nan 0.000 0.217 169 P C 1.332 178.626 177.300 -0.009 0.000 1.148 169 P CA 1.436 64.526 63.100 -0.016 0.000 0.828 169 P CB -0.171 31.519 31.700 -0.017 0.000 0.783 170 T N -1.414 113.136 114.554 -0.006 0.000 3.014 170 T HA 0.046 4.396 4.350 0.000 0.000 0.263 170 T C 1.828 176.529 174.700 0.002 0.000 1.078 170 T CA 1.096 63.196 62.100 -0.001 0.000 1.135 170 T CB -0.604 68.264 68.868 -0.000 0.000 0.895 170 T HN 0.036 nan 8.240 nan 0.000 0.480 171 A N 1.779 124.599 122.820 0.000 0.000 2.015 171 A HA -0.018 4.302 4.320 0.000 0.000 0.219 171 A C 2.238 179.823 177.584 0.003 0.000 1.163 171 A CA 1.266 53.306 52.037 0.004 0.000 0.646 171 A CB -0.499 18.505 19.000 0.007 0.000 0.806 171 A HN 0.417 nan 8.150 nan 0.000 0.448 172 R N 0.263 120.761 120.500 -0.003 0.000 2.148 172 R HA -0.099 4.241 4.340 0.000 0.000 0.227 172 R C 1.342 177.644 176.300 0.003 0.000 1.103 172 R CA 1.523 57.620 56.100 -0.005 0.000 0.983 172 R CB -0.231 30.061 30.300 -0.014 0.000 0.874 172 R HN 0.613 nan 8.270 nan 0.000 0.451 173 E N 0.307 120.511 120.200 0.007 0.000 2.478 173 E HA -0.097 4.253 4.350 0.000 0.000 0.198 173 E C 1.662 178.275 176.600 0.022 0.000 1.046 173 E CA 0.440 56.848 56.400 0.014 0.000 0.870 173 E CB 0.023 29.732 29.700 0.014 0.000 0.818 173 E HN 0.455 nan 8.360 nan 0.000 0.527 174 I N 1.164 121.746 120.570 0.020 0.000 2.179 174 I HA -0.210 3.960 4.170 0.000 0.000 0.242 174 I C 1.087 177.227 176.117 0.039 0.000 1.088 174 I CA 0.870 62.189 61.300 0.031 0.000 1.357 174 I CB -0.088 37.926 38.000 0.023 0.000 1.051 174 I HN 0.047 nan 8.210 nan 0.000 0.409 175 I N 1.853 122.437 120.570 0.023 0.000 2.494 175 I HA 0.028 4.198 4.170 0.000 0.000 0.289 175 I C -0.195 175.935 176.117 0.021 0.000 1.106 175 I CA -0.040 61.270 61.300 0.017 0.000 1.369 175 I CB 0.193 38.190 38.000 -0.005 0.000 1.410 175 I HN -0.174 nan 8.210 nan 0.000 0.523 176 V N 5.548 125.479 119.914 0.029 0.000 2.617 176 V HA 0.531 4.652 4.120 0.000 0.000 0.298 176 V C 0.181 176.289 176.094 0.022 0.000 1.048 176 V CA -0.168 62.151 62.300 0.032 0.000 0.964 176 V CB 1.785 33.635 31.823 0.044 0.000 1.004 176 V HN 0.822 nan 8.190 nan 0.000 0.466 177 S N 1.686 117.403 115.700 0.027 0.000 2.537 177 S HA 0.870 5.340 4.470 0.000 0.000 0.271 177 S C -1.062 173.560 174.600 0.036 0.000 1.148 177 S CA 0.258 58.477 58.200 0.031 0.000 0.868 177 S CB 1.741 64.962 63.200 0.036 0.000 1.115 177 S HN 1.476 nan 8.310 nan 0.000 0.461 178 A N 3.365 126.209 122.820 0.039 0.000 2.610 178 A HA 0.856 5.176 4.320 0.000 0.000 0.291 178 A C -2.693 174.910 177.584 0.032 0.000 1.086 178 A CA -1.080 50.977 52.037 0.033 0.000 0.677 178 A CB 1.241 20.257 19.000 0.026 0.000 1.278 178 A HN 0.523 nan 8.150 nan 0.000 0.414 179 P HA 0.076 nan 4.420 nan 0.000 0.240 179 P C 0.509 177.806 177.300 -0.004 0.000 1.190 179 P CA 1.329 64.434 63.100 0.010 0.000 0.781 179 P CB 0.223 31.929 31.700 0.010 0.000 0.931 180 T N -5.473 109.082 114.554 0.002 0.000 2.906 180 T HA 0.675 5.025 4.350 0.000 0.000 0.295 180 T C 1.122 175.822 174.700 0.000 0.000 1.075 180 T CA -0.237 61.861 62.100 -0.004 0.000 1.005 180 T CB 1.747 70.615 68.868 -0.000 0.000 1.136 180 T HN -0.118 nan 8.240 nan 0.000 0.498 181 A N 1.109 123.926 122.820 -0.005 0.000 1.933 181 A HA -0.017 4.303 4.320 0.000 0.000 0.218 181 A C 2.249 179.835 177.584 0.003 0.000 1.175 181 A CA 1.912 53.946 52.037 -0.005 0.000 0.628 181 A CB -0.837 18.156 19.000 -0.012 0.000 0.814 181 A HN 0.936 nan 8.150 nan 0.000 0.444 182 K N -0.286 120.118 120.400 0.007 0.000 2.025 182 K HA -0.152 4.168 4.320 0.000 0.000 0.207 182 K C 1.911 178.524 176.600 0.021 0.000 1.049 182 K CA 1.575 57.871 56.287 0.015 0.000 0.933 182 K CB -0.177 32.330 32.500 0.013 0.000 0.714 182 K HN 0.601 nan 8.250 nan 0.000 0.438 183 E N 0.446 120.657 120.200 0.018 0.000 2.209 183 E HA -0.210 4.140 4.350 0.000 0.000 0.196 183 E C 1.868 178.484 176.600 0.026 0.000 0.993 183 E CA 0.888 57.300 56.400 0.022 0.000 0.819 183 E CB -0.007 29.704 29.700 0.018 0.000 0.745 183 E HN 0.186 nan 8.360 nan 0.000 0.477 184 L N 0.146 121.382 121.223 0.022 0.000 2.095 184 L HA -0.082 4.258 4.340 0.000 0.000 0.204 184 L C 2.092 178.979 176.870 0.028 0.000 1.080 184 L CA 1.152 56.005 54.840 0.021 0.000 0.759 184 L CB -0.057 42.008 42.059 0.010 0.000 0.914 184 L HN -0.079 nan 8.230 nan 0.000 0.439 185 V N -0.254 119.678 119.914 0.030 0.000 2.515 185 V HA -0.241 3.879 4.120 0.000 0.000 0.250 185 V C 2.505 178.672 176.094 0.121 0.000 1.058 185 V CA 1.679 64.016 62.300 0.061 0.000 1.064 185 V CB -0.829 31.030 31.823 0.059 0.000 0.675 185 V HN 0.430 nan 8.190 nan 0.000 0.461 186 K N 0.330 120.779 120.400 0.082 0.000 2.057 186 K HA -0.172 4.148 4.320 0.000 0.000 0.207 186 K C 2.250 178.901 176.600 0.085 0.000 1.049 186 K CA 1.390 57.724 56.287 0.078 0.000 0.931 186 K CB -0.210 32.319 32.500 0.048 0.000 0.714 186 K HN 0.427 nan 8.250 nan 0.000 0.440 187 K N 0.857 121.301 120.400 0.073 0.000 2.097 187 K HA -0.075 4.245 4.320 0.000 0.000 0.206 187 K C 2.117 178.779 176.600 0.105 0.000 1.049 187 K CA 1.017 57.346 56.287 0.071 0.000 0.933 187 K CB -0.105 32.426 32.500 0.053 0.000 0.717 187 K HN 0.087 nan 8.250 nan 0.000 0.442 188 L N 1.183 122.487 121.223 0.134 0.000 2.046 188 L HA -0.172 4.168 4.340 0.000 0.000 0.208 188 L C 2.259 179.358 176.870 0.381 0.000 1.077 188 L CA 1.103 56.067 54.840 0.207 0.000 0.747 188 L CB -0.497 41.610 42.059 0.080 0.000 0.896 188 L HN 0.208 nan 8.230 nan 0.000 0.432 189 E N 0.158 120.571 120.200 0.354 0.000 2.219 189 E HA -0.157 4.193 4.350 0.000 0.000 0.198 189 E C 0.193 176.826 176.600 0.055 0.000 0.998 189 E CA 0.761 57.241 56.400 0.133 0.000 0.818 189 E CB -0.009 29.729 29.700 0.063 0.000 0.741 189 E HN 0.398 nan 8.360 nan 0.000 0.477 190 E N 0.000 120.252 120.200 0.087 0.000 2.725 190 E HA 0.000 4.350 4.350 0.000 0.000 0.291 190 E CA 0.000 56.434 56.400 0.057 0.000 0.976 190 E CB 0.000 29.727 29.700 0.044 0.000 0.812 190 E HN 0.000 nan 8.360 nan 0.000 0.440