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 2cay_1_A DATA FIRST_RESID -1 DATA SEQUENCE HHMEYWHYVE TTSSGQPLLR EGEKDIFIDQ SVGLYHGKSK ILQRQRGRIF DATA SEQUENCE LTSQRIIYID DAKPTQNSLG LELDDLAYVN YSSGFLTRSP RLILFFKDPS DATA SEQUENCE SXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXSTEFVQL SFRKSDGVLF SQATERALEN ILTE 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.201 175.328 -0.212 0.000 0.993 -1 H CA 0.000 56.010 56.048 -0.064 0.000 1.023 -1 H CB 0.000 29.689 29.762 -0.122 0.000 1.292 0 H N 3.787 122.565 119.070 -0.486 0.000 2.559 0 H HA -0.013 4.543 4.556 -0.000 0.000 0.273 0 H C 0.725 176.186 175.328 0.223 0.000 1.000 0 H CA 0.620 56.415 56.048 -0.422 0.000 1.195 0 H CB 0.163 29.700 29.762 -0.375 0.000 1.368 0 H HN 0.419 nan 8.280 nan 0.000 0.592 1 M N 1.126 120.685 119.600 -0.068 0.000 2.618 1 M HA 0.014 4.494 4.480 0.000 0.000 0.240 1 M C 1.962 178.246 176.300 -0.027 0.000 1.123 1 M CA 0.338 55.642 55.300 0.007 0.000 1.060 1 M CB -0.302 32.247 32.600 -0.084 0.000 1.535 1 M HN 0.437 nan 8.290 nan 0.000 0.507 2 E N -0.015 120.087 120.200 -0.163 0.000 2.150 2 E HA -0.187 4.163 4.350 0.000 0.000 0.193 2 E C 1.035 177.335 176.600 -0.499 0.000 0.985 2 E CA 1.392 57.529 56.400 -0.438 0.000 0.814 2 E CB 0.216 29.446 29.700 -0.784 0.000 0.752 2 E HN 0.522 nan 8.360 nan 0.000 0.466 3 Y N -1.950 118.305 120.300 -0.075 0.000 2.522 3 Y HA 0.175 4.725 4.550 -0.000 0.000 0.277 3 Y C 0.402 176.272 175.900 -0.049 0.000 1.104 3 Y CA -0.379 57.600 58.100 -0.201 0.000 1.260 3 Y CB -0.037 38.118 38.460 -0.507 0.000 1.151 3 Y HN -0.027 nan 8.280 nan 0.000 0.539 4 W N 1.312 122.734 121.300 0.204 0.000 2.313 4 W HA 0.405 5.066 4.660 0.001 0.000 0.328 4 W C -0.016 176.558 176.519 0.091 0.000 1.197 4 W CA -0.326 57.092 57.345 0.122 0.000 1.235 4 W CB 0.550 30.117 29.460 0.178 0.000 1.158 4 W HN 0.034 nan 8.180 nan 0.000 0.578 5 H N -0.578 118.742 119.070 0.416 0.000 2.797 5 H HA 0.395 4.952 4.556 0.000 0.000 0.372 5 H C -1.308 174.197 175.328 0.296 0.000 1.168 5 H CA -1.627 54.591 56.048 0.282 0.000 1.163 5 H CB 0.422 30.299 29.762 0.192 0.000 1.778 5 H HN 0.462 nan 8.280 nan 0.000 0.551 6 Y N 1.810 122.294 120.300 0.307 0.000 2.497 6 Y HA 0.415 4.966 4.550 0.000 0.000 0.334 6 Y C -0.924 175.139 175.900 0.271 0.000 1.199 6 Y CA -0.189 58.039 58.100 0.213 0.000 1.425 6 Y CB 0.596 39.136 38.460 0.132 0.000 1.291 6 Y HN 0.564 nan 8.280 nan 0.000 0.562 7 V N 6.695 126.283 119.914 -0.543 0.000 2.487 7 V HA 0.247 4.367 4.120 0.000 0.000 0.298 7 V C -0.619 175.040 176.094 -0.725 0.000 1.028 7 V CA -1.103 60.963 62.300 -0.390 0.000 0.860 7 V CB 1.692 33.437 31.823 -0.130 0.000 0.991 7 V HN 0.772 nan 8.190 nan 0.000 0.427 8 E N 2.409 122.366 120.200 -0.405 0.000 2.331 8 E HA 0.546 4.896 4.350 0.000 0.000 0.272 8 E C -0.110 176.394 176.600 -0.160 0.000 1.036 8 E CA -0.241 56.023 56.400 -0.226 0.000 0.864 8 E CB 1.626 31.313 29.700 -0.022 0.000 1.035 8 E HN 0.840 nan 8.360 nan 0.000 0.408 9 T N -1.277 113.211 114.554 -0.111 0.000 2.901 9 T HA 0.394 4.744 4.350 0.000 0.000 0.293 9 T C 0.258 174.930 174.700 -0.046 0.000 1.084 9 T CA -0.985 61.057 62.100 -0.098 0.000 1.008 9 T CB 1.459 70.258 68.868 -0.115 0.000 1.170 9 T HN 0.473 nan 8.240 nan 0.000 0.509 10 T N -0.183 114.345 114.554 -0.043 0.000 2.748 10 T HA 0.240 4.590 4.350 0.000 0.000 0.304 10 T C 1.767 176.459 174.700 -0.013 0.000 1.041 10 T CA 0.075 62.164 62.100 -0.019 0.000 1.033 10 T CB 0.185 69.044 68.868 -0.015 0.000 0.995 10 T HN 0.984 nan 8.240 nan 0.000 0.536 11 S N 0.939 116.637 115.700 -0.003 0.000 2.387 11 S HA -0.194 4.276 4.470 0.000 0.000 0.230 11 S C 2.122 176.721 174.600 -0.002 0.000 1.035 11 S CA 1.286 59.487 58.200 0.001 0.000 1.014 11 S CB -1.252 61.950 63.200 0.004 0.000 0.836 11 S HN 1.046 nan 8.310 nan 0.000 0.466 12 S N 0.696 116.395 115.700 -0.002 0.000 2.607 12 S HA 0.415 4.886 4.470 0.000 0.000 0.224 12 S C 1.468 176.069 174.600 0.001 0.000 0.969 12 S CA 0.370 58.571 58.200 0.002 0.000 0.927 12 S CB -0.516 62.689 63.200 0.007 0.000 0.772 12 S HN 1.524 nan 8.310 nan 0.000 0.533 13 G N 0.260 109.052 108.800 -0.014 0.000 2.130 13 G HA2 -0.219 3.741 3.960 0.000 0.000 0.216 13 G HA3 -0.219 3.741 3.960 0.000 0.000 0.216 13 G C -0.278 174.597 174.900 -0.040 0.000 0.999 13 G CA -0.042 45.041 45.100 -0.029 0.000 0.686 13 G HN 0.652 nan 8.290 nan 0.000 0.515 14 Q N 1.111 120.883 119.800 -0.047 0.000 2.274 14 Q HA 0.565 4.905 4.340 0.000 0.000 0.256 14 Q C -2.049 173.848 176.000 -0.172 0.000 0.927 14 Q CA -2.226 53.529 55.803 -0.079 0.000 0.939 14 Q CB 1.516 30.247 28.738 -0.012 0.000 1.201 14 Q HN 0.287 nan 8.270 nan 0.000 0.426 15 P HA 0.043 nan 4.420 nan 0.000 0.271 15 P C -0.821 176.379 177.300 -0.166 0.000 1.216 15 P CA 0.094 63.013 63.100 -0.301 0.000 0.776 15 P CB 0.646 32.055 31.700 -0.485 0.000 0.881 16 L N 3.224 124.380 121.223 -0.112 0.000 2.261 16 L HA 0.262 4.602 4.340 0.000 0.000 0.289 16 L C 0.356 177.201 176.870 -0.041 0.000 1.059 16 L CA -0.849 53.956 54.840 -0.058 0.000 0.816 16 L CB 0.285 42.322 42.059 -0.036 0.000 1.191 16 L HN 0.193 nan 8.230 nan 0.000 0.431 17 L N 3.976 125.184 121.223 -0.024 0.000 2.375 17 L HA 0.473 4.813 4.340 0.000 0.000 0.268 17 L C 0.675 177.550 176.870 0.009 0.000 1.058 17 L CA -0.340 54.499 54.840 -0.003 0.000 0.803 17 L CB 1.169 43.233 42.059 0.009 0.000 1.212 17 L HN 0.502 nan 8.230 nan 0.000 0.451 18 R N 0.351 120.862 120.500 0.019 0.000 2.707 18 R HA 0.141 4.481 4.340 0.000 0.000 0.270 18 R C -0.189 176.121 176.300 0.018 0.000 1.083 18 R CA -0.688 55.422 56.100 0.017 0.000 1.182 18 R CB 0.332 30.643 30.300 0.018 0.000 1.084 18 R HN 0.531 nan 8.270 nan 0.000 0.528 19 E N 0.323 120.532 120.200 0.015 0.000 2.558 19 E HA -0.055 4.295 4.350 0.000 0.000 0.255 19 E C 0.660 177.271 176.600 0.019 0.000 0.968 19 E CA 1.158 57.567 56.400 0.015 0.000 0.939 19 E CB 0.077 29.784 29.700 0.012 0.000 0.921 19 E HN 0.735 nan 8.360 nan 0.000 0.477 20 G N 3.686 112.498 108.800 0.021 0.000 2.189 20 G HA2 -0.380 3.580 3.960 0.000 0.000 0.267 20 G HA3 -0.380 3.580 3.960 0.000 0.000 0.267 20 G C 0.161 175.079 174.900 0.030 0.000 0.975 20 G CA 0.486 45.599 45.100 0.023 0.000 0.644 20 G HN 0.639 nan 8.290 nan 0.000 0.537 21 E N 0.788 121.008 120.200 0.034 0.000 2.259 21 E HA 0.498 4.848 4.350 0.000 0.000 0.281 21 E C 0.063 176.694 176.600 0.052 0.000 1.037 21 E CA -0.268 56.159 56.400 0.045 0.000 0.854 21 E CB 0.295 30.024 29.700 0.049 0.000 1.051 21 E HN 0.349 nan 8.360 nan 0.000 0.409 22 K N 3.372 123.809 120.400 0.061 0.000 2.324 22 K HA 0.169 4.489 4.320 0.000 0.000 0.253 22 K C -1.118 175.540 176.600 0.096 0.000 0.932 22 K CA -1.049 55.279 56.287 0.069 0.000 0.799 22 K CB 1.234 33.767 32.500 0.055 0.000 1.154 22 K HN 0.555 nan 8.250 nan 0.000 0.425 23 D N 2.358 122.830 120.400 0.119 0.000 2.382 23 D HA 0.066 4.706 4.640 0.000 0.000 0.245 23 D C 0.472 176.849 176.300 0.127 0.000 1.120 23 D CA -0.029 54.071 54.000 0.166 0.000 0.890 23 D CB 0.952 41.903 40.800 0.251 0.000 1.201 23 D HN 0.437 nan 8.370 nan 0.000 0.433 24 I N -0.390 120.266 120.570 0.143 0.000 3.565 24 I HA 0.247 4.417 4.170 0.000 0.000 0.287 24 I C -0.002 176.244 176.117 0.214 0.000 1.193 24 I CA 0.072 61.453 61.300 0.134 0.000 1.402 24 I CB 0.355 38.410 38.000 0.091 0.000 1.284 24 I HN 0.239 nan 8.210 nan 0.000 0.454 25 F N 0.608 120.565 119.950 0.011 0.000 2.654 25 F HA 0.631 5.158 4.527 0.000 0.000 0.308 25 F C -1.478 174.383 175.800 0.102 0.000 1.108 25 F CA -0.888 57.121 58.000 0.015 0.000 0.957 25 F CB 1.933 40.888 39.000 -0.075 0.000 1.309 25 F HN -0.312 nan 8.300 nan 0.000 0.446 26 I N 2.972 123.370 120.570 -0.287 0.000 2.686 26 I HA 0.442 4.613 4.170 0.000 0.000 0.295 26 I C -1.492 174.585 176.117 -0.068 0.000 1.114 26 I CA -0.662 60.504 61.300 -0.223 0.000 1.038 26 I CB 2.197 39.804 38.000 -0.655 0.000 1.238 26 I HN 0.400 nan 8.210 nan 0.000 0.420 27 D N 2.678 123.084 120.400 0.009 0.000 2.552 27 D HA 0.529 5.169 4.640 0.000 0.000 0.239 27 D C -1.286 174.987 176.300 -0.045 0.000 1.139 27 D CA -0.397 53.633 54.000 0.050 0.000 0.914 27 D CB 2.347 43.286 40.800 0.232 0.000 1.461 27 D HN 0.359 nan 8.370 nan 0.000 0.462 28 Q N -0.628 119.174 119.800 0.005 0.000 2.351 28 Q HA 0.599 4.939 4.340 0.000 0.000 0.273 28 Q C -0.591 175.420 176.000 0.019 0.000 1.077 28 Q CA -0.604 55.189 55.803 -0.017 0.000 0.843 28 Q CB 1.796 30.524 28.738 -0.017 0.000 1.367 28 Q HN 0.366 nan 8.270 nan 0.000 0.449 29 S N -0.738 114.961 115.700 -0.002 0.000 3.711 29 S HA -0.104 4.367 4.470 0.000 0.000 0.374 29 S C -0.494 174.112 174.600 0.010 0.000 0.969 29 S CA 0.216 58.424 58.200 0.014 0.000 1.198 29 S CB -1.426 61.793 63.200 0.031 0.000 0.903 29 S HN 0.372 nan 8.310 nan 0.000 0.493 30 V N 0.701 120.604 119.914 -0.018 0.000 2.532 30 V HA 0.819 4.939 4.120 0.000 0.000 0.295 30 V C 0.949 177.057 176.094 0.023 0.000 1.041 30 V CA 0.016 62.258 62.300 -0.097 0.000 0.926 30 V CB 1.990 33.669 31.823 -0.240 0.000 0.992 30 V HN 0.607 nan 8.190 nan 0.000 0.457 31 G N 3.348 112.122 108.800 -0.043 0.000 2.473 31 G HA2 0.734 4.695 3.960 0.000 0.000 0.321 31 G HA3 0.734 4.695 3.960 0.000 0.000 0.321 31 G C -1.202 173.633 174.900 -0.109 0.000 1.200 31 G CA -0.753 44.309 45.100 -0.062 0.000 0.963 31 G HN 0.576 nan 8.290 nan 0.000 0.483 32 L N 0.178 121.235 121.223 -0.276 0.000 2.331 32 L HA 0.520 4.860 4.340 0.000 0.000 0.275 32 L C -1.020 175.729 176.870 -0.202 0.000 1.022 32 L CA -0.911 53.791 54.840 -0.229 0.000 0.812 32 L CB 1.816 43.546 42.059 -0.549 0.000 1.257 32 L HN 0.477 nan 8.230 nan 0.000 0.435 33 Y N -0.459 119.790 120.300 -0.086 0.000 2.446 33 Y HA 0.364 4.915 4.550 0.001 0.000 0.345 33 Y C -0.424 175.489 175.900 0.021 0.000 0.984 33 Y CA -0.684 57.380 58.100 -0.059 0.000 1.058 33 Y CB 1.946 40.380 38.460 -0.043 0.000 1.220 33 Y HN 0.454 nan 8.280 nan 0.000 0.455 34 H N 1.651 120.721 119.070 0.001 0.000 2.638 34 H HA 0.516 5.072 4.556 -0.000 0.000 0.317 34 H C 0.481 175.706 175.328 -0.172 0.000 1.006 34 H CA 0.250 56.291 56.048 -0.011 0.000 1.222 34 H CB 0.554 30.343 29.762 0.045 0.000 1.419 34 H HN 0.875 nan 8.280 nan 0.000 0.489 35 G N 4.443 112.691 108.800 -0.920 0.000 2.596 35 G HA2 -0.399 3.561 3.960 0.000 0.000 0.295 35 G HA3 -0.399 3.561 3.960 0.000 0.000 0.295 35 G C 0.825 175.389 174.900 -0.561 0.000 1.240 35 G CA 0.613 44.933 45.100 -1.300 0.000 0.985 35 G HN 0.658 nan 8.290 nan 0.000 0.555 36 K N 0.637 120.930 120.400 -0.178 0.000 2.459 36 K HA 0.260 4.580 4.320 0.000 0.000 0.193 36 K C 0.831 177.566 176.600 0.225 0.000 1.030 36 K CA 0.780 57.122 56.287 0.092 0.000 1.026 36 K CB 0.148 32.714 32.500 0.110 0.000 0.809 36 K HN 0.255 nan 8.250 nan 0.000 0.504 37 S N 1.447 117.225 115.700 0.130 0.000 2.489 37 S HA 0.225 4.695 4.470 0.000 0.000 0.291 37 S C -0.311 174.186 174.600 -0.171 0.000 1.151 37 S CA -0.792 57.434 58.200 0.044 0.000 1.082 37 S CB 1.395 64.587 63.200 -0.013 0.000 1.019 37 S HN 0.068 nan 8.310 nan 0.000 0.492 38 K N 1.895 122.015 120.400 -0.467 0.000 2.489 38 K HA 0.129 4.449 4.320 0.000 0.000 0.278 38 K C -0.332 175.993 176.600 -0.458 0.000 1.000 38 K CA 0.303 56.110 56.287 -0.800 0.000 1.012 38 K CB 0.210 32.341 32.500 -0.616 0.000 0.903 38 K HN 0.535 nan 8.250 nan 0.000 0.485 39 I N 5.326 125.601 120.570 -0.492 0.000 2.406 39 I HA -0.010 4.160 4.170 0.000 0.000 0.293 39 I C 0.410 176.299 176.117 -0.380 0.000 1.101 39 I CA -0.223 60.801 61.300 -0.460 0.000 1.334 39 I CB 0.009 37.617 38.000 -0.654 0.000 1.421 39 I HN 0.322 nan 8.210 nan 0.000 0.513 40 L N 8.072 129.132 121.223 -0.272 0.000 2.490 40 L HA -0.001 4.340 4.340 0.000 0.000 0.274 40 L C 0.894 177.661 176.870 -0.172 0.000 1.201 40 L CA 0.015 54.741 54.840 -0.190 0.000 0.869 40 L CB 0.145 42.130 42.059 -0.124 0.000 1.123 40 L HN 0.705 nan 8.230 nan 0.000 0.484 41 Q N 1.270 120.989 119.800 -0.134 0.000 2.374 41 Q HA -0.184 4.156 4.340 0.000 0.000 0.218 41 Q C -0.117 175.817 176.000 -0.109 0.000 0.691 41 Q CA 1.148 56.896 55.803 -0.092 0.000 1.340 41 Q CB -1.014 27.688 28.738 -0.059 0.000 1.498 41 Q HN 0.683 nan 8.270 nan 0.000 0.739 42 R N 0.361 120.730 120.500 -0.217 0.000 2.834 42 R HA 0.242 4.583 4.340 0.000 0.000 0.362 42 R C 0.677 176.800 176.300 -0.295 0.000 1.147 42 R CA -0.172 55.735 56.100 -0.320 0.000 1.125 42 R CB 0.656 30.532 30.300 -0.707 0.000 1.361 42 R HN 0.101 nan 8.270 nan 0.000 0.598 43 Q N 0.117 119.853 119.800 -0.107 0.000 2.319 43 Q HA 0.195 4.536 4.340 0.000 0.000 0.209 43 Q C 0.064 176.075 176.000 0.020 0.000 0.884 43 Q CA 0.216 55.968 55.803 -0.085 0.000 0.938 43 Q CB 1.143 29.817 28.738 -0.106 0.000 1.098 43 Q HN 0.167 nan 8.270 nan 0.000 0.517 44 R N -0.416 120.148 120.500 0.107 0.000 2.605 44 R HA 0.532 4.872 4.340 0.000 0.000 0.291 44 R C -1.133 175.206 176.300 0.065 0.000 1.226 44 R CA -0.099 56.049 56.100 0.081 0.000 0.981 44 R CB 0.708 31.024 30.300 0.027 0.000 1.215 44 R HN 0.152 nan 8.270 nan 0.000 0.428 45 G N 2.405 111.211 108.800 0.010 0.000 2.684 45 G HA2 0.401 4.361 3.960 0.000 0.000 0.290 45 G HA3 0.401 4.361 3.960 0.000 0.000 0.290 45 G C -1.335 173.436 174.900 -0.214 0.000 1.425 45 G CA -0.872 44.031 45.100 -0.329 0.000 0.822 45 G HN 0.375 nan 8.290 nan 0.000 0.482 46 R N -0.724 119.647 120.500 -0.214 0.000 2.459 46 R HA 0.513 4.853 4.340 0.000 0.000 0.281 46 R C -0.976 175.312 176.300 -0.019 0.000 1.050 46 R CA -0.564 55.484 56.100 -0.087 0.000 1.055 46 R CB 1.863 32.165 30.300 0.003 0.000 1.045 46 R HN 0.349 nan 8.270 nan 0.000 0.495 47 I N 2.490 123.040 120.570 -0.034 0.000 2.404 47 I HA 0.335 4.505 4.170 0.000 0.000 0.293 47 I C -1.356 174.885 176.117 0.206 0.000 0.992 47 I CA -0.444 60.899 61.300 0.072 0.000 1.149 47 I CB 0.968 38.821 38.000 -0.245 0.000 1.315 47 I HN 0.346 nan 8.210 nan 0.000 0.446 48 F N 7.325 127.446 119.950 0.286 0.000 2.482 48 F HA 0.549 5.076 4.527 0.000 0.000 0.331 48 F C -0.552 175.537 175.800 0.481 0.000 1.115 48 F CA -0.777 57.442 58.000 0.365 0.000 0.955 48 F CB 1.726 40.843 39.000 0.196 0.000 1.136 48 F HN 0.217 nan 8.300 nan 0.000 0.452 49 L N 3.857 125.429 121.223 0.583 0.000 2.282 49 L HA 0.713 5.053 4.340 0.000 0.000 0.288 49 L C 0.094 177.107 176.870 0.238 0.000 1.033 49 L CA 0.083 55.096 54.840 0.289 0.000 0.807 49 L CB 1.163 43.145 42.059 -0.128 0.000 1.209 49 L HN 0.763 nan 8.230 nan 0.000 0.423 50 T N -0.052 114.622 114.554 0.199 0.000 2.927 50 T HA 0.369 4.719 4.350 0.000 0.000 0.286 50 T C 1.125 175.884 174.700 0.098 0.000 1.040 50 T CA -0.024 62.167 62.100 0.151 0.000 1.010 50 T CB 1.173 70.131 68.868 0.149 0.000 1.177 50 T HN 0.668 nan 8.240 nan 0.000 0.546 51 S N 0.039 115.787 115.700 0.079 0.000 2.440 51 S HA -0.190 4.280 4.470 0.000 0.000 0.240 51 S C 1.528 176.163 174.600 0.059 0.000 1.014 51 S CA 1.200 59.434 58.200 0.056 0.000 0.980 51 S CB -0.650 62.579 63.200 0.048 0.000 0.775 51 S HN 0.794 nan 8.310 nan 0.000 0.499 52 Q N -0.530 119.317 119.800 0.078 0.000 2.342 52 Q HA 0.354 4.694 4.340 0.000 0.000 0.261 52 Q C 0.354 176.421 176.000 0.110 0.000 0.841 52 Q CA 0.033 55.886 55.803 0.083 0.000 0.969 52 Q CB 0.868 29.655 28.738 0.081 0.000 1.136 52 Q HN 0.382 nan 8.270 nan 0.000 0.528 53 R N 0.080 120.661 120.500 0.135 0.000 2.799 53 R HA 0.559 4.899 4.340 0.000 0.000 0.270 53 R C -1.275 175.146 176.300 0.201 0.000 1.010 53 R CA -0.726 55.477 56.100 0.172 0.000 0.916 53 R CB 1.950 32.377 30.300 0.211 0.000 1.228 53 R HN -0.072 nan 8.270 nan 0.000 0.469 54 I N 2.368 123.071 120.570 0.221 0.000 2.377 54 I HA 0.412 4.582 4.170 0.000 0.000 0.293 54 I C -0.444 175.899 176.117 0.377 0.000 0.987 54 I CA -0.438 61.062 61.300 0.333 0.000 1.185 54 I CB 1.420 39.621 38.000 0.335 0.000 1.341 54 I HN 0.301 nan 8.210 nan 0.000 0.455 55 I N 6.411 127.239 120.570 0.430 0.000 2.466 55 I HA 0.245 4.415 4.170 0.000 0.000 0.289 55 I C -1.130 175.227 176.117 0.400 0.000 1.026 55 I CA -0.823 60.696 61.300 0.365 0.000 1.078 55 I CB 1.792 39.899 38.000 0.179 0.000 1.249 55 I HN 0.452 nan 8.210 nan 0.000 0.429 56 Y N 7.703 128.126 120.300 0.205 0.000 2.335 56 Y HA 0.514 5.064 4.550 0.001 0.000 0.339 56 Y C -0.727 175.181 175.900 0.013 0.000 0.987 56 Y CA -0.751 57.395 58.100 0.076 0.000 1.140 56 Y CB 0.756 39.149 38.460 -0.112 0.000 1.173 56 Y HN 0.298 nan 8.280 nan 0.000 0.486 57 I N 6.222 126.505 120.570 -0.478 0.000 2.330 57 I HA 0.110 4.280 4.170 0.000 0.000 0.286 57 I C -0.244 175.480 176.117 -0.655 0.000 1.025 57 I CA -0.686 60.372 61.300 -0.403 0.000 1.197 57 I CB 0.517 38.433 38.000 -0.139 0.000 1.358 57 I HN 0.713 nan 8.210 nan 0.000 0.467 58 D N 4.592 124.684 120.400 -0.514 0.000 2.493 58 D HA -0.033 4.607 4.640 0.000 0.000 0.240 58 D C 1.021 177.222 176.300 -0.166 0.000 1.142 58 D CA 0.408 54.230 54.000 -0.296 0.000 0.872 58 D CB 1.101 41.916 40.800 0.024 0.000 1.173 58 D HN 0.341 nan 8.370 nan 0.000 0.467 59 D N 2.680 123.009 120.400 -0.119 0.000 2.117 59 D HA -0.112 4.528 4.640 0.000 0.000 0.198 59 D C 1.709 177.990 176.300 -0.031 0.000 0.982 59 D CA 1.403 55.364 54.000 -0.065 0.000 0.828 59 D CB -0.165 40.610 40.800 -0.042 0.000 0.967 59 D HN 0.487 nan 8.370 nan 0.000 0.464 60 A N 0.319 123.131 122.820 -0.014 0.000 1.874 60 A HA -0.036 4.285 4.320 0.000 0.000 0.214 60 A C 0.979 178.564 177.584 0.001 0.000 1.189 60 A CA 1.024 53.059 52.037 -0.002 0.000 0.615 60 A CB 0.074 19.077 19.000 0.005 0.000 0.830 60 A HN 0.102 nan 8.150 nan 0.000 0.443 61 K N -0.302 120.102 120.400 0.007 0.000 2.842 61 K HA 0.238 4.559 4.320 0.000 0.000 0.176 61 K C -2.448 174.161 176.600 0.015 0.000 1.080 61 K CA -1.597 54.700 56.287 0.017 0.000 0.954 61 K CB 1.796 34.314 32.500 0.031 0.000 1.203 61 K HN 0.180 nan 8.250 nan 0.000 0.611 62 P HA -0.194 nan 4.420 nan 0.000 0.218 62 P C 1.168 178.459 177.300 -0.016 0.000 1.149 62 P CA 1.375 64.454 63.100 -0.035 0.000 0.817 62 P CB 0.023 31.694 31.700 -0.049 0.000 0.785 63 T N -4.576 109.991 114.554 0.021 0.000 3.113 63 T HA 0.053 4.403 4.350 0.000 0.000 0.256 63 T C 1.760 176.561 174.700 0.167 0.000 1.131 63 T CA 0.598 62.735 62.100 0.062 0.000 1.074 63 T CB -0.331 68.575 68.868 0.063 0.000 0.944 63 T HN 0.190 nan 8.240 nan 0.000 0.516 64 Q N 0.233 120.124 119.800 0.152 0.000 2.511 64 Q HA 0.262 4.603 4.340 0.000 0.000 0.236 64 Q C 0.965 177.114 176.000 0.247 0.000 0.893 64 Q CA 0.167 56.100 55.803 0.216 0.000 0.947 64 Q CB 0.486 29.290 28.738 0.110 0.000 1.110 64 Q HN 0.328 nan 8.270 nan 0.000 0.591 65 N N 0.097 118.883 118.700 0.145 0.000 2.238 65 N HA 0.149 4.889 4.740 0.000 0.000 0.222 65 N C -0.819 174.774 175.510 0.138 0.000 1.133 65 N CA 0.070 53.200 53.050 0.133 0.000 0.854 65 N CB 1.069 39.616 38.487 0.100 0.000 1.041 65 N HN -0.069 nan 8.380 nan 0.000 0.510 66 S N 0.504 116.244 115.700 0.067 0.000 2.584 66 S HA 0.514 4.984 4.470 0.000 0.000 0.273 66 S C 0.108 174.717 174.600 0.016 0.000 1.311 66 S CA -0.293 57.920 58.200 0.021 0.000 1.034 66 S CB 1.179 64.309 63.200 -0.117 0.000 0.939 66 S HN 0.108 nan 8.310 nan 0.000 0.513 67 L N 1.105 122.378 121.223 0.083 0.000 2.393 67 L HA 0.788 5.128 4.340 0.000 0.000 0.260 67 L C 0.211 177.232 176.870 0.252 0.000 1.002 67 L CA -0.789 54.113 54.840 0.103 0.000 0.818 67 L CB 2.408 44.380 42.059 -0.146 0.000 1.369 67 L HN 0.777 nan 8.230 nan 0.000 0.412 68 G N 1.217 110.110 108.800 0.156 0.000 2.524 68 G HA2 0.712 4.672 3.960 0.000 0.000 0.310 68 G HA3 0.712 4.672 3.960 0.000 0.000 0.310 68 G C -2.146 172.595 174.900 -0.264 0.000 1.279 68 G CA -0.408 44.650 45.100 -0.070 0.000 0.974 68 G HN 0.258 nan 8.290 nan 0.000 0.484 69 L N 0.893 122.050 121.223 -0.110 0.000 2.385 69 L HA 0.495 4.836 4.340 0.000 0.000 0.273 69 L C -0.351 176.559 176.870 0.067 0.000 0.990 69 L CA -0.824 53.899 54.840 -0.195 0.000 0.821 69 L CB 2.025 43.764 42.059 -0.533 0.000 1.279 69 L HN 0.430 nan 8.230 nan 0.000 0.412 70 E N 5.226 125.523 120.200 0.161 0.000 2.290 70 E HA 0.119 4.469 4.350 0.000 0.000 0.277 70 E C 0.997 177.673 176.600 0.126 0.000 1.035 70 E CA -0.138 56.367 56.400 0.175 0.000 0.873 70 E CB 1.239 31.042 29.700 0.172 0.000 1.029 70 E HN 0.626 nan 8.360 nan 0.000 0.419 71 L N 1.743 123.030 121.223 0.106 0.000 2.127 71 L HA -0.241 4.099 4.340 0.000 0.000 0.211 71 L C 1.854 178.769 176.870 0.075 0.000 1.089 71 L CA 1.290 56.177 54.840 0.079 0.000 0.757 71 L CB -0.282 41.815 42.059 0.062 0.000 0.899 71 L HN 0.515 nan 8.230 nan 0.000 0.434 72 D N -0.128 120.319 120.400 0.079 0.000 2.309 72 D HA -0.185 4.455 4.640 0.000 0.000 0.212 72 D C 1.302 177.658 176.300 0.093 0.000 0.968 72 D CA 0.825 54.867 54.000 0.070 0.000 0.882 72 D CB 0.092 40.929 40.800 0.062 0.000 0.918 72 D HN 0.235 nan 8.370 nan 0.000 0.503 73 D N -0.667 119.815 120.400 0.136 0.000 2.339 73 D HA 0.101 4.742 4.640 0.000 0.000 0.217 73 D C 0.137 176.601 176.300 0.273 0.000 1.050 73 D CA 0.097 54.218 54.000 0.202 0.000 0.856 73 D CB 0.363 41.305 40.800 0.237 0.000 0.922 73 D HN 0.305 nan 8.370 nan 0.000 0.518 74 L N 0.020 121.344 121.223 0.169 0.000 2.334 74 L HA 0.545 4.886 4.340 0.000 0.000 0.275 74 L C 1.096 177.994 176.870 0.047 0.000 1.036 74 L CA -0.626 54.283 54.840 0.116 0.000 0.807 74 L CB 1.975 44.059 42.059 0.043 0.000 1.231 74 L HN -0.188 nan 8.230 nan 0.000 0.438 75 A N 2.159 125.004 122.820 0.042 0.000 2.013 75 A HA 0.317 4.637 4.320 0.000 0.000 0.204 75 A C -0.026 177.311 177.584 -0.412 0.000 1.262 75 A CA 0.542 52.484 52.037 -0.158 0.000 0.800 75 A CB 0.390 19.351 19.000 -0.066 0.000 0.909 75 A HN 0.614 nan 8.150 nan 0.000 0.472 76 Y N -1.753 118.602 120.300 0.092 0.000 2.597 76 Y HA 0.517 5.068 4.550 0.000 0.000 0.340 76 Y C -0.492 175.355 175.900 -0.088 0.000 1.097 76 Y CA -1.201 56.914 58.100 0.026 0.000 1.037 76 Y CB 2.101 40.608 38.460 0.077 0.000 1.305 76 Y HN 0.231 nan 8.280 nan 0.000 0.463 77 V N -0.203 119.741 119.914 0.050 0.000 2.823 77 V HA 0.792 4.913 4.120 0.000 0.000 0.312 77 V C -1.486 174.550 176.094 -0.097 0.000 1.072 77 V CA -0.688 61.571 62.300 -0.068 0.000 0.937 77 V CB 1.912 33.733 31.823 -0.003 0.000 1.013 77 V HN 0.849 nan 8.190 nan 0.000 0.430 78 N N 2.272 120.862 118.700 -0.183 0.000 2.371 78 N HA 0.415 5.155 4.740 0.000 0.000 0.291 78 N C -1.592 173.892 175.510 -0.044 0.000 1.053 78 N CA -0.561 52.401 53.050 -0.146 0.000 0.870 78 N CB 1.893 40.196 38.487 -0.308 0.000 1.503 78 N HN 0.941 nan 8.380 nan 0.000 0.485 79 Y N 2.825 123.077 120.300 -0.081 0.000 2.335 79 Y HA 0.487 5.038 4.550 0.001 0.000 0.331 79 Y C -0.279 175.591 175.900 -0.049 0.000 1.094 79 Y CA 0.135 58.211 58.100 -0.041 0.000 1.253 79 Y CB 0.910 39.345 38.460 -0.042 0.000 1.203 79 Y HN 0.486 nan 8.280 nan 0.000 0.508 80 S N 3.209 118.523 115.700 -0.644 0.000 2.561 80 S HA 0.297 4.767 4.470 0.000 0.000 0.303 80 S C 0.196 174.382 174.600 -0.690 0.000 1.110 80 S CA -0.235 57.679 58.200 -0.476 0.000 1.034 80 S CB 0.642 63.680 63.200 -0.269 0.000 1.010 80 S HN 0.808 nan 8.310 nan 0.000 0.482 81 S N 2.957 118.419 115.700 -0.396 0.000 2.593 81 S HA 0.351 4.821 4.470 0.000 0.000 0.217 81 S C 1.272 175.833 174.600 -0.065 0.000 0.966 81 S CA 0.225 58.284 58.200 -0.235 0.000 0.914 81 S CB -0.125 63.120 63.200 0.074 0.000 0.776 81 S HN 1.941 nan 8.310 nan 0.000 0.523 82 G N 0.712 109.473 108.800 -0.065 0.000 2.164 82 G HA2 -0.255 3.705 3.960 0.000 0.000 0.212 82 G HA3 -0.255 3.705 3.960 0.000 0.000 0.212 82 G C 0.027 174.958 174.900 0.052 0.000 1.031 82 G CA 0.084 45.177 45.100 -0.012 0.000 0.730 82 G HN 0.436 nan 8.290 nan 0.000 0.501 83 F N 0.194 120.112 119.950 -0.053 0.000 2.149 83 F HA 0.312 4.839 4.527 0.001 0.000 0.294 83 F C 2.336 178.118 175.800 -0.029 0.000 1.095 83 F CA 1.862 59.843 58.000 -0.033 0.000 1.276 83 F CB -0.026 38.956 39.000 -0.030 0.000 1.023 83 F HN 0.197 nan 8.300 nan 0.000 0.480 84 L N -0.462 120.733 121.223 -0.046 0.000 2.416 84 L HA 0.102 4.442 4.340 0.000 0.000 0.216 84 L C 0.692 177.504 176.870 -0.097 0.000 1.098 84 L CA 0.509 55.281 54.840 -0.113 0.000 0.840 84 L CB -0.786 41.265 42.059 -0.013 0.000 0.981 84 L HN 0.122 nan 8.230 nan 0.000 0.462 85 T N -3.443 111.067 114.554 -0.074 0.000 2.907 85 T HA 0.284 4.635 4.350 0.000 0.000 0.284 85 T C 1.065 175.732 174.700 -0.056 0.000 1.004 85 T CA -0.723 61.337 62.100 -0.067 0.000 1.063 85 T CB 1.922 70.737 68.868 -0.089 0.000 0.992 85 T HN 0.029 nan 8.240 nan 0.000 0.483 86 R N 1.213 121.693 120.500 -0.033 0.000 2.091 86 R HA -0.005 4.335 4.340 0.000 0.000 0.238 86 R C 0.596 176.898 176.300 0.004 0.000 1.136 86 R CA 1.057 57.147 56.100 -0.016 0.000 0.959 86 R CB -0.207 30.096 30.300 0.005 0.000 0.856 86 R HN 0.595 nan 8.270 nan 0.000 0.437 87 S N 0.533 116.242 115.700 0.015 0.000 2.568 87 S HA 0.398 4.869 4.470 0.000 0.000 0.302 87 S C -2.502 172.116 174.600 0.031 0.000 1.082 87 S CA -1.569 56.661 58.200 0.050 0.000 1.009 87 S CB 2.211 65.462 63.200 0.085 0.000 1.069 87 S HN -0.085 nan 8.310 nan 0.000 0.500 88 P HA 0.248 nan 4.420 nan 0.000 0.270 88 P C -0.778 176.569 177.300 0.078 0.000 1.223 88 P CA -0.328 62.760 63.100 -0.019 0.000 0.785 88 P CB 0.429 32.140 31.700 0.018 0.000 0.923 89 R N 1.110 121.556 120.500 -0.090 0.000 2.686 89 R HA 0.544 4.884 4.340 0.000 0.000 0.283 89 R C -1.085 175.244 176.300 0.048 0.000 0.978 89 R CA -1.081 55.016 56.100 -0.006 0.000 0.897 89 R CB 1.552 31.763 30.300 -0.148 0.000 1.192 89 R HN 0.374 nan 8.270 nan 0.000 0.457 90 L N 3.780 125.150 121.223 0.245 0.000 2.280 90 L HA 0.432 4.772 4.340 0.000 0.000 0.287 90 L C -0.798 176.115 176.870 0.073 0.000 1.023 90 L CA -0.508 54.474 54.840 0.238 0.000 0.819 90 L CB 0.875 43.228 42.059 0.490 0.000 1.212 90 L HN 0.405 nan 8.230 nan 0.000 0.420 91 I N 6.541 127.078 120.570 -0.056 0.000 2.315 91 I HA 0.284 4.454 4.170 0.000 0.000 0.291 91 I C -0.223 175.748 176.117 -0.245 0.000 1.006 91 I CA -0.500 60.706 61.300 -0.158 0.000 1.265 91 I CB 0.937 38.713 38.000 -0.375 0.000 1.387 91 I HN 0.500 nan 8.210 nan 0.000 0.475 92 L N 6.105 127.241 121.223 -0.144 0.000 2.272 92 L HA 0.460 4.800 4.340 0.000 0.000 0.289 92 L C -0.699 176.058 176.870 -0.189 0.000 1.032 92 L CA -0.502 54.216 54.840 -0.203 0.000 0.810 92 L CB 0.900 42.826 42.059 -0.221 0.000 1.205 92 L HN 0.238 nan 8.230 nan 0.000 0.422 93 F N 2.627 122.438 119.950 -0.232 0.000 2.415 93 F HA 0.465 4.993 4.527 0.000 0.000 0.348 93 F C 0.213 175.893 175.800 -0.199 0.000 1.119 93 F CA -1.206 56.681 58.000 -0.188 0.000 1.069 93 F CB 1.020 40.044 39.000 0.041 0.000 1.124 93 F HN 0.161 nan 8.300 nan 0.000 0.472 94 F N 2.788 122.856 119.950 0.196 0.000 2.382 94 F HA 0.295 4.822 4.527 -0.000 0.000 0.331 94 F C 1.631 177.498 175.800 0.111 0.000 1.121 94 F CA -0.545 57.515 58.000 0.100 0.000 1.183 94 F CB 0.728 39.739 39.000 0.018 0.000 1.207 94 F HN 0.440 nan 8.300 nan 0.000 0.555 95 K N -0.066 120.526 120.400 0.319 0.000 2.148 95 K HA -0.137 4.184 4.320 0.000 0.000 0.204 95 K C -0.012 176.697 176.600 0.182 0.000 1.050 95 K CA 1.580 57.983 56.287 0.194 0.000 0.942 95 K CB -0.007 32.576 32.500 0.138 0.000 0.724 95 K HN 0.484 nan 8.250 nan 0.000 0.446 96 D N 0.515 121.048 120.400 0.222 0.000 2.772 96 D HA 0.132 4.772 4.640 0.000 0.000 0.326 96 D C -2.617 173.812 176.300 0.214 0.000 1.207 96 D CA -1.897 52.203 54.000 0.167 0.000 0.777 96 D CB 0.630 41.500 40.800 0.116 0.000 1.169 96 D HN -0.065 nan 8.370 nan 0.000 0.506 97 P HA 0.179 nan 4.420 nan 0.000 0.275 97 P C 0.425 177.851 177.300 0.209 0.000 1.228 97 P CA -0.343 62.921 63.100 0.273 0.000 0.786 97 P CB 1.773 33.608 31.700 0.225 0.000 0.927 98 S N -0.369 115.480 115.700 0.248 0.000 2.496 98 S HA 0.071 4.541 4.470 0.000 0.000 0.224 98 S C 0.980 175.658 174.600 0.129 0.000 0.996 98 S CA 0.415 58.707 58.200 0.153 0.000 0.927 98 S CB -0.084 63.202 63.200 0.143 0.000 0.774 98 S HN 0.719 nan 8.310 nan 0.000 0.524 253 T N 0.159 114.798 114.554 0.143 0.000 3.088 253 T HA 0.165 4.515 4.350 0.000 0.000 0.259 253 T C 0.290 174.985 174.700 -0.008 0.000 1.122 253 T CA 0.444 62.622 62.100 0.131 0.000 1.095 253 T CB -0.085 68.824 68.868 0.067 0.000 0.930 253 T HN 0.185 nan 8.240 nan 0.000 0.508 254 E N 1.798 122.039 120.200 0.068 0.000 2.014 254 E HA 0.487 4.838 4.350 0.000 0.000 0.275 254 E C -0.903 175.759 176.600 0.104 0.000 0.997 254 E CA -0.492 55.883 56.400 -0.042 0.000 0.804 254 E CB 0.463 30.269 29.700 0.176 0.000 1.090 254 E HN 0.693 nan 8.360 nan 0.000 0.401 255 F N -0.809 119.072 119.950 -0.116 0.000 2.745 255 F HA 0.666 5.194 4.527 0.001 0.000 0.316 255 F C -1.169 174.559 175.800 -0.120 0.000 1.155 255 F CA -1.290 56.631 58.000 -0.131 0.000 0.937 255 F CB 0.789 39.814 39.000 0.042 0.000 1.361 255 F HN -0.063 nan 8.300 nan 0.000 0.472 256 V N 0.983 120.917 119.914 0.034 0.000 2.815 256 V HA 0.562 4.682 4.120 0.000 0.000 0.314 256 V C -0.959 175.262 176.094 0.211 0.000 1.064 256 V CA -0.691 61.687 62.300 0.130 0.000 0.952 256 V CB 1.960 33.871 31.823 0.145 0.000 1.020 256 V HN 0.821 nan 8.190 nan 0.000 0.439 257 Q N 3.174 123.108 119.800 0.224 0.000 2.394 257 Q HA 0.695 5.035 4.340 0.000 0.000 0.273 257 Q C -1.599 174.489 176.000 0.147 0.000 1.089 257 Q CA -0.763 55.129 55.803 0.148 0.000 0.812 257 Q CB 2.929 31.678 28.738 0.018 0.000 1.353 257 Q HN 0.538 nan 8.270 nan 0.000 0.438 258 L N 1.167 122.417 121.223 0.044 0.000 2.296 258 L HA 0.530 4.871 4.340 0.000 0.000 0.286 258 L C -0.198 176.492 176.870 -0.300 0.000 1.023 258 L CA -0.658 54.097 54.840 -0.141 0.000 0.812 258 L CB 1.752 43.663 42.059 -0.246 0.000 1.223 258 L HN 0.521 nan 8.230 nan 0.000 0.421 259 S N 2.958 118.493 115.700 -0.276 0.000 2.456 259 S HA 0.601 5.071 4.470 0.000 0.000 0.316 259 S C -0.760 173.681 174.600 -0.265 0.000 1.089 259 S CA -0.517 57.584 58.200 -0.165 0.000 1.101 259 S CB 0.336 63.592 63.200 0.093 0.000 0.995 259 S HN 0.323 nan 8.310 nan 0.000 0.468 260 F N 4.506 124.481 119.950 0.040 0.000 2.335 260 F HA 0.456 4.984 4.527 0.001 0.000 0.365 260 F C 1.237 177.062 175.800 0.040 0.000 1.122 260 F CA -0.746 57.278 58.000 0.040 0.000 1.151 260 F CB 1.002 40.038 39.000 0.061 0.000 1.282 260 F HN 0.486 nan 8.300 nan 0.000 0.513 261 R N 0.931 121.522 120.500 0.152 0.000 2.246 261 R HA 0.144 4.484 4.340 0.000 0.000 0.199 261 R C 1.022 177.382 176.300 0.100 0.000 0.984 261 R CA 0.600 56.763 56.100 0.105 0.000 1.015 261 R CB 0.009 30.346 30.300 0.062 0.000 0.930 261 R HN 0.183 nan 8.270 nan 0.000 0.475 262 K N -0.619 119.854 120.400 0.121 0.000 2.533 262 K HA 0.290 4.610 4.320 0.000 0.000 0.202 262 K C -0.424 176.236 176.600 0.100 0.000 1.096 262 K CA 0.117 56.458 56.287 0.090 0.000 1.056 262 K CB 1.120 33.659 32.500 0.065 0.000 0.890 262 K HN 0.155 nan 8.250 nan 0.000 0.552 263 S N -0.411 115.372 115.700 0.139 0.000 2.625 263 S HA 0.263 4.733 4.470 0.000 0.000 0.271 263 S C -0.139 174.513 174.600 0.087 0.000 1.161 263 S CA -0.615 57.645 58.200 0.101 0.000 0.820 263 S CB 1.527 64.788 63.200 0.103 0.000 1.137 263 S HN 0.002 nan 8.310 nan 0.000 0.470 264 D N -0.241 120.172 120.400 0.022 0.000 2.349 264 D HA 0.253 4.893 4.640 0.000 0.000 0.224 264 D C 1.517 177.757 176.300 -0.099 0.000 1.029 264 D CA 0.703 54.721 54.000 0.030 0.000 0.879 264 D CB -0.775 40.047 40.800 0.036 0.000 0.906 264 D HN 1.512 nan 8.370 nan 0.000 0.528 265 G N -0.169 108.382 108.800 -0.416 0.000 2.175 265 G HA2 -0.361 3.600 3.960 0.000 0.000 0.265 265 G HA3 -0.361 3.600 3.960 0.000 0.000 0.265 265 G C 1.106 175.638 174.900 -0.613 0.000 0.979 265 G CA 0.610 44.977 45.100 -1.223 0.000 0.663 265 G HN 0.361 nan 8.290 nan 0.000 0.533 266 V N 0.481 120.156 119.914 -0.399 0.000 2.323 266 V HA -0.083 4.038 4.120 0.000 0.000 0.244 266 V C 2.896 178.764 176.094 -0.378 0.000 1.041 266 V CA 2.221 64.231 62.300 -0.483 0.000 1.025 266 V CB -0.472 31.105 31.823 -0.411 0.000 0.656 266 V HN 0.466 nan 8.190 nan 0.000 0.451 267 L N -1.278 119.761 121.223 -0.307 0.000 2.083 267 L HA -0.183 4.157 4.340 0.000 0.000 0.209 267 L C 2.375 178.826 176.870 -0.698 0.000 1.083 267 L CA 1.747 56.308 54.840 -0.466 0.000 0.752 267 L CB -0.594 41.227 42.059 -0.397 0.000 0.899 267 L HN 0.325 nan 8.230 nan 0.000 0.433 268 F N 0.544 120.176 119.950 -0.530 0.000 2.102 268 F HA -0.250 4.277 4.527 0.001 0.000 0.298 268 F C 2.643 178.338 175.800 -0.176 0.000 1.105 268 F CA 1.859 59.695 58.000 -0.272 0.000 1.239 268 F CB -0.052 39.030 39.000 0.137 0.000 0.991 268 F HN -0.053 nan 8.300 nan 0.000 0.474 269 S N -0.149 115.550 115.700 -0.001 0.000 2.368 269 S HA -0.226 4.245 4.470 0.000 0.000 0.224 269 S C 1.841 176.349 174.600 -0.153 0.000 1.029 269 S CA 1.363 59.572 58.200 0.015 0.000 0.988 269 S CB -0.428 62.793 63.200 0.036 0.000 0.838 269 S HN 0.498 nan 8.310 nan 0.000 0.462 270 Q N 0.820 120.464 119.800 -0.259 0.000 2.084 270 Q HA -0.073 4.267 4.340 0.000 0.000 0.202 270 Q C 2.511 178.355 176.000 -0.259 0.000 0.978 270 Q CA 1.458 57.112 55.803 -0.249 0.000 0.844 270 Q CB -0.382 28.192 28.738 -0.274 0.000 0.898 270 Q HN 0.603 nan 8.270 nan 0.000 0.426 271 A N 0.299 122.892 122.820 -0.378 0.000 1.902 271 A HA -0.171 4.149 4.320 0.000 0.000 0.217 271 A C 2.221 179.636 177.584 -0.282 0.000 1.181 271 A CA 1.830 53.653 52.037 -0.356 0.000 0.623 271 A CB -0.795 17.896 19.000 -0.514 0.000 0.818 271 A HN 0.319 nan 8.150 nan 0.000 0.443 272 T N -0.041 114.316 114.554 -0.327 0.000 2.777 272 T HA -0.127 4.223 4.350 0.000 0.000 0.266 272 T C 1.740 176.378 174.700 -0.103 0.000 1.040 272 T CA 1.564 63.541 62.100 -0.206 0.000 1.141 272 T CB -0.274 68.513 68.868 -0.135 0.000 0.868 272 T HN 0.646 nan 8.240 nan 0.000 0.444 273 E N 0.681 120.824 120.200 -0.094 0.000 2.097 273 E HA -0.198 4.152 4.350 0.000 0.000 0.196 273 E C 2.415 178.976 176.600 -0.065 0.000 1.000 273 E CA 1.035 57.397 56.400 -0.063 0.000 0.804 273 E CB -0.118 29.543 29.700 -0.064 0.000 0.740 273 E HN 0.332 nan 8.360 nan 0.000 0.454 274 R N 0.389 120.836 120.500 -0.087 0.000 2.075 274 R HA -0.084 4.257 4.340 0.000 0.000 0.232 274 R C 2.249 178.516 176.300 -0.056 0.000 1.126 274 R CA 1.203 57.260 56.100 -0.072 0.000 0.963 274 R CB -0.141 30.108 30.300 -0.084 0.000 0.858 274 R HN 0.138 nan 8.270 nan 0.000 0.435 275 A N 1.101 123.883 122.820 -0.063 0.000 1.898 275 A HA -0.147 4.173 4.320 0.000 0.000 0.216 275 A C 2.004 179.574 177.584 -0.024 0.000 1.181 275 A CA 1.130 53.144 52.037 -0.039 0.000 0.620 275 A CB -0.626 18.349 19.000 -0.042 0.000 0.819 275 A HN 0.371 nan 8.150 nan 0.000 0.442 276 L N 0.061 121.266 121.223 -0.029 0.000 1.989 276 L HA -0.171 4.169 4.340 0.000 0.000 0.211 276 L C 2.268 179.119 176.870 -0.032 0.000 1.071 276 L CA 2.839 57.665 54.840 -0.024 0.000 0.749 276 L CB -0.820 41.223 42.059 -0.026 0.000 0.890 276 L HN 0.490 nan 8.230 nan 0.000 0.431 277 E N -0.307 119.870 120.200 -0.037 0.000 2.118 277 E HA -0.239 4.111 4.350 0.000 0.000 0.195 277 E C 1.958 178.541 176.600 -0.028 0.000 0.992 277 E CA 1.513 57.892 56.400 -0.036 0.000 0.804 277 E CB -0.207 29.472 29.700 -0.034 0.000 0.741 277 E HN 0.537 nan 8.360 nan 0.000 0.458 278 N N -0.097 118.589 118.700 -0.023 0.000 2.166 278 N HA -0.140 4.600 4.740 0.000 0.000 0.186 278 N C 1.833 177.337 175.510 -0.010 0.000 1.019 278 N CA 1.285 54.326 53.050 -0.015 0.000 0.856 278 N CB -0.211 38.270 38.487 -0.011 0.000 0.993 278 N HN 0.296 nan 8.380 nan 0.000 0.426 279 I N 0.640 121.204 120.570 -0.009 0.000 2.233 279 I HA -0.170 4.000 4.170 0.000 0.000 0.243 279 I C 2.070 178.180 176.117 -0.011 0.000 1.093 279 I CA 0.618 61.917 61.300 -0.003 0.000 1.380 279 I CB -0.133 37.870 38.000 0.005 0.000 1.067 279 I HN 0.036 nan 8.210 nan 0.000 0.413 280 L N 0.203 121.411 121.223 -0.024 0.000 2.046 280 L HA -0.209 4.131 4.340 0.000 0.000 0.208 280 L C 2.703 179.557 176.870 -0.027 0.000 1.077 280 L CA 2.069 56.888 54.840 -0.036 0.000 0.747 280 L CB -0.966 41.054 42.059 -0.066 0.000 0.896 280 L HN 0.438 nan 8.230 nan 0.000 0.432 281 T N -2.952 111.588 114.554 -0.023 0.000 3.043 281 T HA 0.142 4.492 4.350 0.000 0.000 0.263 281 T C 0.300 174.993 174.700 -0.010 0.000 1.094 281 T CA 0.542 62.632 62.100 -0.017 0.000 1.127 281 T CB 0.109 68.968 68.868 -0.016 0.000 0.905 281 T HN 0.565 nan 8.240 nan 0.000 0.490 282 E N 0.000 120.195 120.200 -0.008 0.000 2.725 282 E HA 0.000 4.350 4.350 0.000 0.000 0.291 282 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 282 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 282 E HN 0.000 nan 8.360 nan 0.000 0.440