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 2xwq_1_C DATA FIRST_RESID 0 DATA SEQUENCE GMRRGLVIVG HGSQLNHYRE VMELHRKRIE ESGAFDEVKI AFAARKRRPM DATA SEQUENCE PDEAIREMNC DIIYVVPLFI SYGLHVTEDL PDLLGFPRGR GIKEGEFEGK DATA SEQUENCE KVVICEPIGE DYFVTYAILN SVFRIG 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.947 3.960 -0.022 0.000 0.244 0 G C 0.000 174.914 174.900 0.023 0.000 0.946 0 G CA 0.000 45.109 45.100 0.015 0.000 0.502 1 M N 0.887 120.507 119.600 0.033 0.000 2.250 1 M HA 0.346 4.813 4.480 -0.022 0.000 0.337 1 M C 0.185 176.519 176.300 0.057 0.000 1.161 1 M CA 0.076 55.406 55.300 0.049 0.000 1.088 1 M CB 0.542 33.185 32.600 0.071 0.000 1.639 1 M HN 0.089 nan 8.290 nan 0.000 0.447 2 R N 3.493 124.028 120.500 0.058 0.000 2.325 2 R HA 0.292 4.619 4.340 -0.022 0.000 0.323 2 R C -0.534 175.829 176.300 0.104 0.000 1.177 2 R CA 0.078 56.220 56.100 0.071 0.000 1.018 2 R CB -0.259 30.073 30.300 0.053 0.000 1.070 2 R HN 0.676 nan 8.270 nan 0.000 0.495 3 R N 0.615 121.214 120.500 0.166 0.000 2.338 3 R HA 0.438 4.765 4.340 -0.022 0.000 0.317 3 R C 0.347 176.853 176.300 0.343 0.000 0.968 3 R CA -0.471 55.805 56.100 0.293 0.000 0.849 3 R CB 2.006 32.575 30.300 0.448 0.000 1.128 3 R HN 0.519 nan 8.270 nan 0.000 0.448 4 G N 2.004 110.946 108.800 0.237 0.000 2.454 4 G HA2 0.569 4.516 3.960 -0.022 0.000 0.329 4 G HA3 0.569 4.516 3.960 -0.022 0.000 0.329 4 G C -1.640 173.254 174.900 -0.010 0.000 1.177 4 G CA -0.551 44.621 45.100 0.121 0.000 0.951 4 G HN 0.397 nan 8.290 nan 0.000 0.485 5 L N 1.426 122.511 121.223 -0.230 0.000 2.381 5 L HA 0.742 5.069 4.340 -0.022 0.000 0.274 5 L C -0.988 175.746 176.870 -0.227 0.000 0.988 5 L CA -0.681 53.923 54.840 -0.393 0.000 0.824 5 L CB 2.315 43.793 42.059 -0.968 0.000 1.263 5 L HN 0.297 nan 8.230 nan 0.000 0.410 6 V N 6.473 126.286 119.914 -0.168 0.000 2.384 6 V HA 0.436 4.542 4.120 -0.022 0.000 0.287 6 V C 0.176 176.181 176.094 -0.148 0.000 1.020 6 V CA -0.407 61.807 62.300 -0.144 0.000 0.850 6 V CB 1.374 33.122 31.823 -0.125 0.000 0.987 6 V HN 0.624 nan 8.190 nan 0.000 0.436 7 I N 5.430 125.907 120.570 -0.155 0.000 2.352 7 I HA 0.340 4.496 4.170 -0.022 0.000 0.290 7 I C -0.351 175.669 176.117 -0.162 0.000 1.036 7 I CA -0.391 60.820 61.300 -0.148 0.000 1.336 7 I CB 1.267 39.179 38.000 -0.147 0.000 1.407 7 I HN 0.255 nan 8.210 nan 0.000 0.497 8 V N 6.076 125.933 119.914 -0.095 0.000 2.350 8 V HA 0.636 4.742 4.120 -0.022 0.000 0.285 8 V C 0.585 176.712 176.094 0.055 0.000 1.014 8 V CA -0.365 61.903 62.300 -0.054 0.000 0.831 8 V CB 1.073 32.906 31.823 0.018 0.000 1.000 8 V HN 0.933 nan 8.190 nan 0.000 0.433 9 G N 1.310 110.042 108.800 -0.112 0.000 2.735 9 G HA2 0.463 4.409 3.960 -0.022 0.000 0.301 9 G HA3 0.463 4.409 3.960 -0.022 0.000 0.301 9 G C 0.062 174.889 174.900 -0.122 0.000 1.279 9 G CA -0.339 44.693 45.100 -0.114 0.000 1.019 9 G HN 0.742 nan 8.290 nan 0.000 0.497 10 H N -0.904 117.821 119.070 -0.574 0.000 2.281 10 H HA 0.289 4.830 4.556 -0.024 0.000 0.310 10 H C 1.751 176.719 175.328 -0.600 0.000 1.052 10 H CA 1.469 57.188 56.048 -0.548 0.000 1.331 10 H CB -0.103 29.255 29.762 -0.673 0.000 1.419 10 H HN 0.638 nan 8.280 nan 0.000 0.518 11 G N -0.906 107.223 108.800 -1.119 0.000 2.568 11 G HA2 0.455 4.401 3.960 -0.022 0.000 0.293 11 G HA3 0.455 4.401 3.960 -0.022 0.000 0.293 11 G C -0.959 173.609 174.900 -0.553 0.000 1.347 11 G CA -0.039 44.751 45.100 -0.517 0.000 1.039 11 G HN 0.656 nan 8.290 nan 0.000 0.523 12 S N -2.546 113.021 115.700 -0.223 0.000 2.672 12 S HA 0.259 4.716 4.470 -0.022 0.000 0.271 12 S C 0.448 175.014 174.600 -0.057 0.000 1.171 12 S CA -0.431 57.717 58.200 -0.088 0.000 0.817 12 S CB 1.274 64.476 63.200 0.005 0.000 1.150 12 S HN 0.473 nan 8.310 nan 0.000 0.478 13 Q N -0.156 119.629 119.800 -0.025 0.000 2.311 13 Q HA 0.273 4.600 4.340 -0.022 0.000 0.203 13 Q C 0.143 176.141 176.000 -0.003 0.000 0.954 13 Q CA 0.756 56.546 55.803 -0.022 0.000 0.885 13 Q CB -0.269 28.462 28.738 -0.012 0.000 0.963 13 Q HN 0.537 nan 8.270 nan 0.000 0.471 14 L N 0.640 121.877 121.223 0.024 0.000 2.454 14 L HA 0.107 4.433 4.340 -0.022 0.000 0.256 14 L C 1.244 178.157 176.870 0.071 0.000 1.136 14 L CA -0.457 54.410 54.840 0.045 0.000 0.804 14 L CB 0.440 42.533 42.059 0.057 0.000 1.181 14 L HN 0.111 nan 8.230 nan 0.000 0.469 15 N N -0.582 118.165 118.700 0.079 0.000 2.409 15 N HA -0.160 4.566 4.740 -0.022 0.000 0.179 15 N C 1.475 177.062 175.510 0.130 0.000 1.032 15 N CA 0.657 53.755 53.050 0.081 0.000 0.898 15 N CB -0.006 38.518 38.487 0.062 0.000 0.971 15 N HN 0.590 nan 8.380 nan 0.000 0.441 16 H N 0.610 119.713 119.070 0.055 0.000 2.353 16 H HA -0.142 4.401 4.556 -0.021 0.000 0.300 16 H C 1.894 177.270 175.328 0.080 0.000 1.090 16 H CA 1.567 57.642 56.048 0.044 0.000 1.327 16 H CB -0.315 29.459 29.762 0.020 0.000 1.383 16 H HN 0.176 nan 8.280 nan 0.000 0.508 17 Y N 1.155 121.460 120.300 0.009 0.000 2.128 17 Y HA -0.269 4.266 4.550 -0.025 0.000 0.284 17 Y C 2.929 178.835 175.900 0.010 0.000 1.154 17 Y CA 2.267 60.359 58.100 -0.013 0.000 1.149 17 Y CB -0.384 38.114 38.460 0.062 0.000 0.976 17 Y HN 0.149 nan 8.280 nan 0.000 0.505 18 R N 0.391 121.095 120.500 0.341 0.000 2.091 18 R HA -0.205 4.121 4.340 -0.022 0.000 0.238 18 R C 2.080 178.437 176.300 0.095 0.000 1.136 18 R CA 2.143 58.428 56.100 0.308 0.000 0.959 18 R CB -0.274 30.159 30.300 0.221 0.000 0.856 18 R HN 0.501 nan 8.270 nan 0.000 0.437 19 E N -0.301 119.884 120.200 -0.025 0.000 2.110 19 E HA -0.169 4.168 4.350 -0.022 0.000 0.193 19 E C 2.026 178.495 176.600 -0.218 0.000 0.988 19 E CA 1.498 57.834 56.400 -0.106 0.000 0.804 19 E CB -0.012 29.629 29.700 -0.099 0.000 0.745 19 E HN 0.171 nan 8.360 nan 0.000 0.458 20 V N 1.486 121.183 119.914 -0.362 0.000 2.287 20 V HA -0.304 3.802 4.120 -0.022 0.000 0.248 20 V C 2.342 178.276 176.094 -0.267 0.000 1.053 20 V CA 1.762 63.818 62.300 -0.407 0.000 1.027 20 V CB -0.428 31.094 31.823 -0.501 0.000 0.646 20 V HN 0.333 nan 8.190 nan 0.000 0.447 21 M N -0.717 118.808 119.600 -0.125 0.000 2.108 21 M HA -0.239 4.228 4.480 -0.022 0.000 0.261 21 M C 2.216 178.490 176.300 -0.044 0.000 1.066 21 M CA 1.920 57.200 55.300 -0.032 0.000 1.107 21 M CB -0.577 32.020 32.600 -0.004 0.000 1.356 21 M HN 0.366 nan 8.290 nan 0.000 0.406 22 E N 0.275 120.446 120.200 -0.049 0.000 2.150 22 E HA -0.186 4.150 4.350 -0.022 0.000 0.193 22 E C 1.803 178.348 176.600 -0.091 0.000 0.985 22 E CA 0.725 57.098 56.400 -0.046 0.000 0.814 22 E CB -0.023 29.664 29.700 -0.022 0.000 0.752 22 E HN 0.228 nan 8.360 nan 0.000 0.466 23 L N 0.775 121.890 121.223 -0.181 0.000 2.027 23 L HA -0.187 4.140 4.340 -0.022 0.000 0.206 23 L C 1.964 178.693 176.870 -0.236 0.000 1.074 23 L CA 1.944 56.636 54.840 -0.247 0.000 0.745 23 L CB -0.627 41.195 42.059 -0.396 0.000 0.898 23 L HN 0.230 nan 8.230 nan 0.000 0.433 24 H N -0.173 118.841 119.070 -0.092 0.000 2.321 24 H HA -0.173 4.375 4.556 -0.013 0.000 0.300 24 H C 2.353 177.637 175.328 -0.073 0.000 1.087 24 H CA 1.822 57.816 56.048 -0.090 0.000 1.319 24 H CB -0.322 29.371 29.762 -0.115 0.000 1.379 24 H HN 0.367 nan 8.280 nan 0.000 0.501 25 R N 1.560 122.080 120.500 0.033 0.000 2.096 25 R HA -0.209 4.117 4.340 -0.022 0.000 0.240 25 R C 2.337 178.637 176.300 -0.001 0.000 1.139 25 R CA 2.252 58.350 56.100 -0.003 0.000 0.952 25 R CB -0.122 30.165 30.300 -0.022 0.000 0.854 25 R HN 0.151 nan 8.270 nan 0.000 0.436 26 K N 0.312 120.703 120.400 -0.016 0.000 2.015 26 K HA -0.210 4.097 4.320 -0.022 0.000 0.216 26 K C 2.237 178.835 176.600 -0.004 0.000 1.052 26 K CA 2.359 58.636 56.287 -0.016 0.000 0.937 26 K CB -0.122 32.355 32.500 -0.037 0.000 0.719 26 K HN 0.248 nan 8.250 nan 0.000 0.446 27 R N 0.041 120.536 120.500 -0.008 0.000 2.083 27 R HA -0.088 4.238 4.340 -0.022 0.000 0.237 27 R C 2.488 178.804 176.300 0.027 0.000 1.137 27 R CA 1.998 58.101 56.100 0.005 0.000 0.951 27 R CB -0.539 29.765 30.300 0.007 0.000 0.851 27 R HN 0.279 nan 8.270 nan 0.000 0.434 28 I N 0.449 121.045 120.570 0.044 0.000 2.226 28 I HA -0.251 3.906 4.170 -0.022 0.000 0.245 28 I C 2.485 178.659 176.117 0.095 0.000 1.100 28 I CA 1.341 62.689 61.300 0.079 0.000 1.374 28 I CB -0.217 37.831 38.000 0.080 0.000 1.057 28 I HN 0.255 nan 8.210 nan 0.000 0.413 29 E N 0.974 121.212 120.200 0.062 0.000 2.072 29 E HA -0.210 4.126 4.350 -0.022 0.000 0.190 29 E C 2.006 178.636 176.600 0.051 0.000 0.982 29 E CA 0.980 57.418 56.400 0.064 0.000 0.803 29 E CB 0.114 29.837 29.700 0.038 0.000 0.755 29 E HN 0.430 nan 8.360 nan 0.000 0.453 30 E N -0.042 120.177 120.200 0.033 0.000 2.265 30 E HA -0.152 4.184 4.350 -0.022 0.000 0.196 30 E C 2.038 178.651 176.600 0.021 0.000 0.996 30 E CA 1.054 57.467 56.400 0.022 0.000 0.832 30 E CB -0.009 29.698 29.700 0.011 0.000 0.756 30 E HN 0.252 nan 8.360 nan 0.000 0.491 31 S N -0.348 115.369 115.700 0.030 0.000 2.453 31 S HA -0.022 4.434 4.470 -0.022 0.000 0.231 31 S C 1.856 176.463 174.600 0.012 0.000 1.005 31 S CA 0.748 58.960 58.200 0.019 0.000 0.949 31 S CB -0.143 63.072 63.200 0.026 0.000 0.774 31 S HN 0.373 nan 8.310 nan 0.000 0.510 32 G N 0.964 109.781 108.800 0.029 0.000 2.175 32 G HA2 -0.307 3.640 3.960 -0.022 0.000 0.265 32 G HA3 -0.307 3.640 3.960 -0.022 0.000 0.265 32 G C 1.089 175.982 174.900 -0.012 0.000 0.979 32 G CA 0.608 45.720 45.100 0.020 0.000 0.663 32 G HN 1.302 nan 8.290 nan 0.000 0.533 33 A N -0.990 121.813 122.820 -0.027 0.000 1.927 33 A HA 0.318 4.625 4.320 -0.022 0.000 0.220 33 A C 1.009 178.337 177.584 -0.426 0.000 1.185 33 A CA 1.819 53.741 52.037 -0.193 0.000 0.639 33 A CB -0.220 18.704 19.000 -0.127 0.000 0.820 33 A HN 0.873 nan 8.150 nan 0.000 0.451 34 F N -2.319 117.639 119.950 0.013 0.000 2.618 34 F HA 0.407 4.893 4.527 -0.068 0.000 0.332 34 F C 0.803 176.620 175.800 0.029 0.000 1.061 34 F CA -0.994 57.026 58.000 0.033 0.000 0.974 34 F CB 0.914 39.942 39.000 0.046 0.000 1.310 34 F HN -0.070 nan 8.300 nan 0.000 0.491 35 D N -0.094 120.453 120.400 0.244 0.000 2.323 35 D HA -0.010 4.616 4.640 -0.022 0.000 0.209 35 D C -0.045 176.327 176.300 0.121 0.000 0.973 35 D CA 1.052 55.135 54.000 0.137 0.000 0.874 35 D CB 0.612 41.479 40.800 0.111 0.000 0.930 35 D HN 0.584 nan 8.370 nan 0.000 0.521 36 E N -0.032 120.255 120.200 0.145 0.000 2.422 36 E HA 0.318 4.655 4.350 -0.022 0.000 0.289 36 E C -1.991 174.630 176.600 0.034 0.000 0.985 36 E CA -0.457 55.989 56.400 0.077 0.000 0.812 36 E CB 1.937 31.671 29.700 0.056 0.000 1.226 36 E HN -0.294 nan 8.360 nan 0.000 0.419 37 V N 3.519 123.434 119.914 0.002 0.000 2.686 37 V HA 0.601 4.708 4.120 -0.022 0.000 0.306 37 V C -0.614 175.452 176.094 -0.046 0.000 1.065 37 V CA -0.807 61.460 62.300 -0.055 0.000 0.894 37 V CB 1.977 33.767 31.823 -0.055 0.000 1.004 37 V HN 0.636 nan 8.190 nan 0.000 0.424 38 K N 3.674 124.031 120.400 -0.072 0.000 2.512 38 K HA 0.740 5.047 4.320 -0.022 0.000 0.263 38 K C -1.155 175.389 176.600 -0.093 0.000 0.966 38 K CA -0.751 55.500 56.287 -0.059 0.000 0.851 38 K CB 3.005 35.480 32.500 -0.041 0.000 1.395 38 K HN 0.789 nan 8.250 nan 0.000 0.440 39 I N -1.540 118.974 120.570 -0.095 0.000 2.648 39 I HA 0.914 5.071 4.170 -0.022 0.000 0.304 39 I C -0.877 175.121 176.117 -0.198 0.000 1.009 39 I CA -0.623 60.569 61.300 -0.180 0.000 1.114 39 I CB 2.059 39.944 38.000 -0.190 0.000 1.293 39 I HN 0.653 nan 8.210 nan 0.000 0.449 40 A N 3.881 126.493 122.820 -0.347 0.000 2.602 40 A HA 0.856 5.162 4.320 -0.022 0.000 0.290 40 A C -1.849 175.453 177.584 -0.470 0.000 1.114 40 A CA -0.530 51.366 52.037 -0.235 0.000 0.683 40 A CB 1.491 20.428 19.000 -0.105 0.000 1.281 40 A HN 0.672 nan 8.150 nan 0.000 0.416 41 F N -0.418 119.533 119.950 0.002 0.000 2.556 41 F HA 0.649 5.168 4.527 -0.014 0.000 0.314 41 F C 0.604 176.410 175.800 0.010 0.000 1.106 41 F CA -0.127 57.872 58.000 -0.002 0.000 0.911 41 F CB 2.687 41.660 39.000 -0.045 0.000 1.190 41 F HN 0.702 nan 8.300 nan 0.000 0.448 42 A N 2.710 125.661 122.820 0.218 0.000 3.215 42 A HA 0.837 5.144 4.320 -0.022 0.000 0.320 42 A C -0.527 177.172 177.584 0.190 0.000 1.084 42 A CA -0.131 52.005 52.037 0.165 0.000 0.969 42 A CB -0.284 18.792 19.000 0.127 0.000 1.064 42 A HN 0.959 nan 8.150 nan 0.000 0.513 43 A N 0.829 123.703 122.820 0.091 0.000 2.555 43 A HA 0.720 5.027 4.320 -0.022 0.000 0.297 43 A C 0.583 178.144 177.584 -0.038 0.000 1.060 43 A CA -0.573 51.455 52.037 -0.016 0.000 0.710 43 A CB 0.759 19.480 19.000 -0.466 0.000 1.282 43 A HN 0.529 nan 8.150 nan 0.000 0.399 44 R N -0.511 119.987 120.500 -0.003 0.000 3.772 44 R HA -0.221 4.105 4.340 -0.022 0.000 0.480 44 R C 0.084 176.374 176.300 -0.016 0.000 0.241 44 R CA 1.902 58.000 56.100 -0.004 0.000 1.508 44 R CB -1.081 29.211 30.300 -0.013 0.000 0.956 44 R HN 1.267 nan 8.270 nan 0.000 0.583 45 K N 2.536 122.917 120.400 -0.031 0.000 2.604 45 K HA 0.410 4.717 4.320 -0.022 0.000 0.247 45 K C -1.278 175.276 176.600 -0.076 0.000 0.956 45 K CA -0.183 56.084 56.287 -0.034 0.000 0.896 45 K CB 1.102 33.590 32.500 -0.021 0.000 1.131 45 K HN 0.386 nan 8.250 nan 0.000 0.440 46 R N 3.019 123.458 120.500 -0.101 0.000 2.637 46 R HA 0.545 4.872 4.340 -0.022 0.000 0.291 46 R C -0.338 175.898 176.300 -0.107 0.000 0.963 46 R CA -1.008 54.955 56.100 -0.228 0.000 0.901 46 R CB 1.919 31.907 30.300 -0.519 0.000 1.160 46 R HN 0.435 nan 8.270 nan 0.000 0.457 47 R N 2.565 122.998 120.500 -0.112 0.000 2.428 47 R HA 0.389 4.716 4.340 -0.022 0.000 0.294 47 R C -2.206 174.180 176.300 0.142 0.000 1.000 47 R CA -1.769 54.344 56.100 0.022 0.000 0.960 47 R CB 1.203 31.503 30.300 0.001 0.000 1.076 47 R HN 0.415 nan 8.270 nan 0.000 0.475 48 P HA 0.282 nan 4.420 nan 0.000 0.287 48 P C -0.560 176.842 177.300 0.170 0.000 1.270 48 P CA -0.619 62.572 63.100 0.152 0.000 0.844 48 P CB 1.066 32.828 31.700 0.104 0.000 1.068 49 M N 2.582 122.241 119.600 0.099 0.000 2.114 49 M HA 0.183 4.649 4.480 -0.022 0.000 0.293 49 M C -1.393 174.912 176.300 0.008 0.000 1.201 49 M CA -1.356 53.983 55.300 0.065 0.000 1.107 49 M CB 0.252 32.875 32.600 0.039 0.000 1.405 49 M HN 0.255 nan 8.290 nan 0.000 0.486 50 P HA -0.043 nan 4.420 nan 0.000 0.231 50 P C 0.024 177.214 177.300 -0.183 0.000 1.168 50 P CA 0.829 63.858 63.100 -0.118 0.000 0.779 50 P CB -0.281 31.322 31.700 -0.161 0.000 0.844 51 D N 0.597 120.893 120.400 -0.174 0.000 2.092 51 D HA -0.234 4.393 4.640 -0.022 0.000 0.193 51 D C 1.685 178.002 176.300 0.028 0.000 0.994 51 D CA 1.289 55.199 54.000 -0.151 0.000 0.828 51 D CB -1.030 39.783 40.800 0.021 0.000 0.963 51 D HN 0.071 nan 8.370 nan 0.000 0.450 52 E N 0.353 120.578 120.200 0.041 0.000 2.049 52 E HA -0.221 4.116 4.350 -0.022 0.000 0.198 52 E C 2.277 178.905 176.600 0.048 0.000 1.007 52 E CA 1.808 58.244 56.400 0.060 0.000 0.809 52 E CB -0.401 29.329 29.700 0.051 0.000 0.749 52 E HN 0.449 nan 8.360 nan 0.000 0.450 53 A N 0.570 123.398 122.820 0.013 0.000 1.933 53 A HA -0.173 4.133 4.320 -0.022 0.000 0.218 53 A C 2.181 179.770 177.584 0.008 0.000 1.175 53 A CA 1.166 53.204 52.037 0.002 0.000 0.628 53 A CB -0.569 18.413 19.000 -0.030 0.000 0.814 53 A HN 0.190 nan 8.150 nan 0.000 0.444 54 I N -1.413 119.158 120.570 0.002 0.000 2.163 54 I HA -0.236 3.921 4.170 -0.022 0.000 0.240 54 I C 2.666 178.863 176.117 0.135 0.000 1.081 54 I CA 1.547 62.876 61.300 0.048 0.000 1.353 54 I CB -0.539 37.466 38.000 0.008 0.000 1.054 54 I HN 0.361 nan 8.210 nan 0.000 0.407 55 R N 1.370 121.990 120.500 0.199 0.000 2.168 55 R HA -0.256 4.071 4.340 -0.022 0.000 0.242 55 R C 2.020 178.373 176.300 0.089 0.000 1.123 55 R CA 2.236 58.432 56.100 0.160 0.000 0.928 55 R CB -0.275 30.116 30.300 0.152 0.000 0.873 55 R HN 0.389 nan 8.270 nan 0.000 0.434 56 E N -0.400 119.841 120.200 0.068 0.000 2.463 56 E HA -0.135 4.202 4.350 -0.022 0.000 0.201 56 E C 0.078 176.702 176.600 0.040 0.000 1.045 56 E CA 0.422 56.850 56.400 0.046 0.000 0.872 56 E CB -0.014 29.708 29.700 0.038 0.000 0.797 56 E HN 0.380 nan 8.360 nan 0.000 0.538 57 M N 0.451 120.078 119.600 0.045 0.000 2.336 57 M HA 0.227 4.693 4.480 -0.022 0.000 0.342 57 M C -0.462 175.862 176.300 0.041 0.000 1.128 57 M CA -0.523 54.800 55.300 0.037 0.000 1.016 57 M CB 1.697 34.315 32.600 0.029 0.000 1.665 57 M HN -0.255 nan 8.290 nan 0.000 0.445 58 N N 1.908 120.629 118.700 0.036 0.000 2.621 58 N HA 0.506 5.232 4.740 -0.022 0.000 0.237 58 N C -2.011 173.521 175.510 0.037 0.000 0.997 58 N CA -0.201 52.869 53.050 0.034 0.000 0.918 58 N CB 0.725 39.230 38.487 0.030 0.000 1.122 58 N HN 0.585 nan 8.380 nan 0.000 0.510 59 C N 1.391 120.713 119.300 0.036 0.000 2.994 59 C HA 0.297 4.744 4.460 -0.022 0.000 0.305 59 C C 1.178 176.184 174.990 0.026 0.000 1.251 59 C CA -0.727 58.314 59.018 0.039 0.000 1.478 59 C CB 1.867 29.637 27.740 0.050 0.000 1.922 59 C HN 0.674 nan 8.230 nan 0.000 0.472 60 D N 0.664 121.081 120.400 0.027 0.000 2.116 60 D HA -0.068 4.558 4.640 -0.022 0.000 0.193 60 D C 0.287 176.580 176.300 -0.013 0.000 0.998 60 D CA 1.617 55.626 54.000 0.015 0.000 0.836 60 D CB 0.179 40.993 40.800 0.023 0.000 0.951 60 D HN 0.591 nan 8.370 nan 0.000 0.449 61 I N -0.441 120.105 120.570 -0.041 0.000 2.607 61 I HA 0.324 4.481 4.170 -0.022 0.000 0.290 61 I C -1.648 174.339 176.117 -0.217 0.000 1.129 61 I CA -0.695 60.510 61.300 -0.158 0.000 1.042 61 I CB 1.722 39.581 38.000 -0.234 0.000 1.242 61 I HN -0.276 nan 8.210 nan 0.000 0.421 62 I N 8.003 128.430 120.570 -0.239 0.000 2.355 62 I HA 0.322 4.479 4.170 -0.022 0.000 0.288 62 I C -1.119 174.841 176.117 -0.263 0.000 0.999 62 I CA -0.437 60.755 61.300 -0.180 0.000 1.163 62 I CB 1.125 39.079 38.000 -0.076 0.000 1.316 62 I HN 0.434 nan 8.210 nan 0.000 0.454 63 Y N 5.444 125.726 120.300 -0.030 0.000 2.316 63 Y HA 0.396 4.986 4.550 0.067 0.000 0.331 63 Y C 0.206 176.032 175.900 -0.124 0.000 1.083 63 Y CA -0.603 57.465 58.100 -0.054 0.000 1.206 63 Y CB 0.996 39.448 38.460 -0.013 0.000 1.195 63 Y HN 0.162 nan 8.280 nan 0.000 0.497 64 V N 5.107 125.033 119.914 0.020 0.000 2.313 64 V HA 0.281 4.387 4.120 -0.022 0.000 0.278 64 V C -0.563 175.505 176.094 -0.043 0.000 1.017 64 V CA -0.826 61.434 62.300 -0.068 0.000 0.823 64 V CB 1.172 32.903 31.823 -0.153 0.000 1.010 64 V HN 0.516 nan 8.190 nan 0.000 0.443 65 V N 8.522 128.404 119.914 -0.054 0.000 2.350 65 V HA 0.378 4.484 4.120 -0.022 0.000 0.276 65 V C -2.301 173.786 176.094 -0.012 0.000 1.028 65 V CA -1.955 60.321 62.300 -0.040 0.000 0.860 65 V CB 1.965 33.746 31.823 -0.070 0.000 0.990 65 V HN 0.699 nan 8.190 nan 0.000 0.453 66 P HA 0.190 nan 4.420 nan 0.000 0.281 66 P C -0.303 177.128 177.300 0.219 0.000 1.286 66 P CA -0.429 62.774 63.100 0.171 0.000 0.772 66 P CB 0.776 32.519 31.700 0.072 0.000 0.862 67 L N 5.595 126.930 121.223 0.186 0.000 2.376 67 L HA 0.325 4.652 4.340 -0.022 0.000 0.250 67 L C -1.172 175.613 176.870 -0.143 0.000 1.335 67 L CA 0.555 55.386 54.840 -0.015 0.000 1.214 67 L CB -1.798 40.187 42.059 -0.123 0.000 1.395 67 L HN 0.162 nan 8.230 nan 0.000 0.424 68 F N 0.851 120.782 119.950 -0.031 0.000 2.645 68 F HA 0.354 4.861 4.527 -0.032 0.000 0.310 68 F C 0.845 176.616 175.800 -0.050 0.000 1.102 68 F CA -0.897 57.095 58.000 -0.013 0.000 0.952 68 F CB 1.203 40.195 39.000 -0.013 0.000 1.326 68 F HN -0.188 nan 8.300 nan 0.000 0.456 69 I N 0.083 120.761 120.570 0.180 0.000 2.480 69 I HA 0.016 4.173 4.170 -0.022 0.000 0.251 69 I C 0.783 176.925 176.117 0.041 0.000 1.124 69 I CA 0.966 62.311 61.300 0.075 0.000 1.444 69 I CB -0.985 37.052 38.000 0.061 0.000 1.098 69 I HN 0.495 nan 8.210 nan 0.000 0.428 70 S N -1.534 114.209 115.700 0.071 0.000 2.618 70 S HA 0.448 4.905 4.470 -0.022 0.000 0.277 70 S C -0.984 173.608 174.600 -0.014 0.000 1.138 70 S CA -0.644 57.571 58.200 0.024 0.000 0.844 70 S CB 1.558 64.806 63.200 0.081 0.000 1.127 70 S HN 0.014 nan 8.310 nan 0.000 0.474 71 Y N 1.676 121.987 120.300 0.018 0.000 2.594 71 Y HA 0.534 5.069 4.550 -0.025 0.000 0.344 71 Y C 1.132 177.028 175.900 -0.007 0.000 1.185 71 Y CA 0.548 58.639 58.100 -0.015 0.000 1.565 71 Y CB 0.001 38.454 38.460 -0.012 0.000 1.415 71 Y HN 1.017 nan 8.280 nan 0.000 0.488 72 G N 0.976 109.849 108.800 0.121 0.000 3.217 72 G HA2 0.292 4.239 3.960 -0.022 0.000 0.213 72 G HA3 0.292 4.239 3.960 -0.022 0.000 0.213 72 G C 0.699 175.628 174.900 0.049 0.000 1.294 72 G CA -0.724 44.435 45.100 0.098 0.000 0.987 72 G HN 0.451 nan 8.290 nan 0.000 0.584 73 L N -0.746 120.504 121.223 0.045 0.000 1.956 73 L HA -0.188 4.138 4.340 -0.022 0.000 0.216 73 L C 2.796 179.595 176.870 -0.119 0.000 1.073 73 L CA 1.977 56.786 54.840 -0.052 0.000 0.762 73 L CB -0.758 41.234 42.059 -0.112 0.000 0.889 73 L HN 0.566 nan 8.230 nan 0.000 0.433 74 H N -1.486 117.524 119.070 -0.100 0.000 2.431 74 H HA -0.166 4.375 4.556 -0.024 0.000 0.297 74 H C 2.030 177.127 175.328 -0.385 0.000 1.115 74 H CA 1.686 57.597 56.048 -0.227 0.000 1.277 74 H CB -0.160 29.474 29.762 -0.213 0.000 1.372 74 H HN 0.131 nan 8.280 nan 0.000 0.516 75 V N -0.475 119.268 119.914 -0.285 0.000 2.672 75 V HA -0.112 3.995 4.120 -0.022 0.000 0.242 75 V C 2.350 178.406 176.094 -0.064 0.000 1.059 75 V CA 1.609 63.744 62.300 -0.275 0.000 1.081 75 V CB -0.185 31.445 31.823 -0.322 0.000 0.752 75 V HN 0.635 nan 8.190 nan 0.000 0.472 76 T N -2.224 112.326 114.554 -0.005 0.000 3.055 76 T HA -0.003 4.334 4.350 -0.022 0.000 0.265 76 T C 1.328 176.014 174.700 -0.024 0.000 1.111 76 T CA 1.407 63.512 62.100 0.009 0.000 1.118 76 T CB 0.212 69.084 68.868 0.006 0.000 0.909 76 T HN 0.556 nan 8.240 nan 0.000 0.501 77 E N 0.469 120.640 120.200 -0.049 0.000 2.870 77 E HA 0.092 4.428 4.350 -0.022 0.000 0.185 77 E C 1.662 178.227 176.600 -0.058 0.000 1.084 77 E CA 0.134 56.504 56.400 -0.050 0.000 1.246 77 E CB 0.335 29.999 29.700 -0.060 0.000 1.382 77 E HN 0.160 nan 8.360 nan 0.000 0.492 78 D N 1.410 121.756 120.400 -0.090 0.000 2.123 78 D HA -0.159 4.468 4.640 -0.022 0.000 0.196 78 D C 1.962 178.225 176.300 -0.062 0.000 0.992 78 D CA 0.776 54.730 54.000 -0.077 0.000 0.833 78 D CB -0.190 40.552 40.800 -0.097 0.000 0.954 78 D HN 0.016 nan 8.370 nan 0.000 0.455 79 L N 1.478 122.647 121.223 -0.090 0.000 1.948 79 L HA -0.067 4.260 4.340 -0.022 0.000 0.212 79 L C -1.122 175.689 176.870 -0.098 0.000 1.074 79 L CA 2.029 56.806 54.840 -0.105 0.000 0.753 79 L CB -1.687 40.283 42.059 -0.148 0.000 0.888 79 L HN 0.002 nan 8.230 nan 0.000 0.432 80 P HA -0.023 nan 4.420 nan 0.000 0.245 80 P C 0.436 177.774 177.300 0.064 0.000 1.212 80 P CA 0.698 63.789 63.100 -0.015 0.000 0.774 80 P CB 0.052 31.778 31.700 0.042 0.000 0.999 81 D N 0.284 120.696 120.400 0.021 0.000 2.085 81 D HA -0.067 4.559 4.640 -0.022 0.000 0.199 81 D C 1.845 178.173 176.300 0.047 0.000 0.981 81 D CA 0.965 54.987 54.000 0.036 0.000 0.834 81 D CB -0.747 40.058 40.800 0.008 0.000 0.992 81 D HN 0.012 nan 8.370 nan 0.000 0.457 82 L N 0.326 121.554 121.223 0.007 0.000 2.450 82 L HA -0.103 4.224 4.340 -0.022 0.000 0.225 82 L C 1.850 178.716 176.870 -0.007 0.000 1.145 82 L CA 1.106 55.946 54.840 0.000 0.000 0.801 82 L CB -0.453 41.585 42.059 -0.034 0.000 0.924 82 L HN 0.108 nan 8.230 nan 0.000 0.447 83 L N -1.801 119.432 121.223 0.017 0.000 2.858 83 L HA 0.376 4.703 4.340 -0.022 0.000 0.251 83 L C 1.091 178.245 176.870 0.473 0.000 1.149 83 L CA 0.234 55.108 54.840 0.057 0.000 0.955 83 L CB 0.015 41.918 42.059 -0.261 0.000 1.289 83 L HN 0.276 nan 8.230 nan 0.000 0.542 84 G N 1.068 110.063 108.800 0.325 0.000 2.324 84 G HA2 -0.288 3.658 3.960 -0.022 0.000 0.292 84 G HA3 -0.288 3.658 3.960 -0.022 0.000 0.292 84 G C -0.438 174.595 174.900 0.222 0.000 1.079 84 G CA -0.057 45.187 45.100 0.241 0.000 1.026 84 G HN 0.128 nan 8.290 nan 0.000 0.506 85 F N 0.221 120.185 119.950 0.023 0.000 2.598 85 F HA 0.660 5.176 4.527 -0.018 0.000 0.327 85 F C -1.652 174.149 175.800 0.002 0.000 1.057 85 F CA -2.428 55.581 58.000 0.014 0.000 0.957 85 F CB 1.825 40.827 39.000 0.004 0.000 1.278 85 F HN -0.031 nan 8.300 nan 0.000 0.484 86 P HA 0.068 nan 4.420 nan 0.000 0.264 86 P C -0.270 177.079 177.300 0.082 0.000 1.193 86 P CA 0.117 63.266 63.100 0.081 0.000 0.763 86 P CB 0.640 32.373 31.700 0.055 0.000 0.810 87 R N 1.364 121.887 120.500 0.038 0.000 2.840 87 R HA 0.383 4.710 4.340 -0.022 0.000 0.282 87 R C 1.197 177.487 176.300 -0.016 0.000 1.133 87 R CA 0.945 57.053 56.100 0.013 0.000 1.208 87 R CB -0.416 29.882 30.300 -0.002 0.000 1.160 87 R HN 0.827 nan 8.270 nan 0.000 0.576 88 G N 0.331 109.106 108.800 -0.042 0.000 2.562 88 G HA2 -0.271 3.676 3.960 -0.022 0.000 0.250 88 G HA3 -0.271 3.676 3.960 -0.022 0.000 0.250 88 G C -0.850 173.927 174.900 -0.205 0.000 1.269 88 G CA -0.430 44.604 45.100 -0.109 0.000 0.919 88 G HN 0.505 nan 8.290 nan 0.000 0.574 89 R N 0.687 120.983 120.500 -0.340 0.000 2.668 89 R HA 0.710 5.037 4.340 -0.022 0.000 0.279 89 R C 0.522 176.610 176.300 -0.354 0.000 0.976 89 R CA 0.247 55.923 56.100 -0.708 0.000 0.978 89 R CB 0.916 30.718 30.300 -0.829 0.000 1.133 89 R HN 2.627 nan 8.270 nan 0.000 0.484 90 G N 1.015 109.661 108.800 -0.257 0.000 2.555 90 G HA2 -0.138 3.808 3.960 -0.022 0.000 0.686 90 G HA3 -0.138 3.808 3.960 -0.022 0.000 0.686 90 G C -0.601 174.372 174.900 0.121 0.000 1.275 90 G CA -1.062 44.051 45.100 0.023 0.000 0.871 90 G HN 0.435 nan 8.290 nan 0.000 0.603 91 I N 0.934 121.575 120.570 0.119 0.000 2.710 91 I HA 0.234 4.391 4.170 -0.022 0.000 0.286 91 I C 0.507 176.691 176.117 0.112 0.000 1.181 91 I CA 0.358 61.729 61.300 0.118 0.000 1.430 91 I CB 0.623 38.689 38.000 0.110 0.000 1.367 91 I HN 0.230 nan 8.210 nan 0.000 0.577 92 K N 6.586 127.066 120.400 0.132 0.000 2.507 92 K HA 0.228 4.535 4.320 -0.022 0.000 0.253 92 K C -0.365 176.377 176.600 0.237 0.000 0.969 92 K CA -0.297 56.104 56.287 0.191 0.000 0.908 92 K CB 1.391 34.051 32.500 0.266 0.000 1.127 92 K HN 0.546 nan 8.250 nan 0.000 0.437 93 E N 2.636 122.949 120.200 0.189 0.000 2.364 93 E HA 0.122 4.459 4.350 -0.022 0.000 0.270 93 E C 0.284 176.987 176.600 0.171 0.000 1.398 93 E CA -0.325 56.177 56.400 0.170 0.000 1.721 93 E CB 0.207 29.971 29.700 0.107 0.000 1.525 93 E HN 0.747 nan 8.360 nan 0.000 0.446 94 G N 0.873 109.864 108.800 0.319 0.000 2.679 94 G HA2 0.162 4.108 3.960 -0.022 0.000 0.202 94 G HA3 0.162 4.108 3.960 -0.022 0.000 0.202 94 G C -0.188 174.777 174.900 0.108 0.000 1.566 94 G CA -0.190 44.907 45.100 -0.006 0.000 1.074 94 G HN 0.366 nan 8.290 nan 0.000 0.564 95 E N -2.027 118.190 120.200 0.028 0.000 2.400 95 E HA 0.355 4.692 4.350 -0.022 0.000 0.285 95 E C -2.222 174.529 176.600 0.252 0.000 1.005 95 E CA -0.535 55.963 56.400 0.164 0.000 0.816 95 E CB 2.727 32.452 29.700 0.041 0.000 1.220 95 E HN 0.297 nan 8.360 nan 0.000 0.426 96 F N 1.763 121.799 119.950 0.142 0.000 2.585 96 F HA 0.277 4.792 4.527 -0.019 0.000 0.319 96 F C -0.100 175.741 175.800 0.069 0.000 1.165 96 F CA -0.340 57.741 58.000 0.135 0.000 0.949 96 F CB 1.291 40.436 39.000 0.241 0.000 1.218 96 F HN 0.641 nan 8.300 nan 0.000 0.453 97 E N 4.156 124.004 120.200 -0.587 0.000 2.440 97 E HA -0.177 4.160 4.350 -0.022 0.000 0.246 97 E C 1.044 177.552 176.600 -0.152 0.000 1.165 97 E CA 1.482 57.627 56.400 -0.426 0.000 0.726 97 E CB -1.188 28.194 29.700 -0.531 0.000 1.271 97 E HN 1.495 nan 8.360 nan 0.000 0.397 98 G N -0.549 108.200 108.800 -0.086 0.000 2.155 98 G HA2 -0.396 3.550 3.960 -0.022 0.000 0.257 98 G HA3 -0.396 3.550 3.960 -0.022 0.000 0.257 98 G C 0.202 175.107 174.900 0.009 0.000 0.983 98 G CA 0.789 45.870 45.100 -0.032 0.000 0.676 98 G HN 0.276 nan 8.290 nan 0.000 0.528 99 K N 0.123 120.552 120.400 0.049 0.000 2.138 99 K HA 0.424 4.731 4.320 -0.022 0.000 0.263 99 K C 0.319 176.981 176.600 0.103 0.000 0.965 99 K CA -0.749 55.586 56.287 0.079 0.000 0.868 99 K CB 1.347 33.913 32.500 0.111 0.000 1.083 99 K HN 0.143 nan 8.250 nan 0.000 0.443 100 K N 2.144 122.577 120.400 0.056 0.000 2.322 100 K HA 0.230 4.537 4.320 -0.022 0.000 0.283 100 K C -1.154 175.458 176.600 0.020 0.000 1.042 100 K CA -0.286 56.027 56.287 0.043 0.000 0.958 100 K CB 0.733 33.231 32.500 -0.005 0.000 0.984 100 K HN 0.222 nan 8.250 nan 0.000 0.473 101 V N 4.780 124.732 119.914 0.062 0.000 2.655 101 V HA 0.214 4.320 4.120 -0.022 0.000 0.301 101 V C -1.078 175.021 176.094 0.007 0.000 1.082 101 V CA -0.964 61.337 62.300 0.002 0.000 0.899 101 V CB 2.090 33.945 31.823 0.054 0.000 1.014 101 V HN 0.519 nan 8.190 nan 0.000 0.429 102 V N 6.107 125.968 119.914 -0.088 0.000 2.417 102 V HA 0.520 4.626 4.120 -0.022 0.000 0.291 102 V C -0.066 176.023 176.094 -0.008 0.000 1.024 102 V CA -0.495 61.812 62.300 0.012 0.000 0.861 102 V CB 1.833 33.708 31.823 0.086 0.000 0.985 102 V HN 0.694 nan 8.190 nan 0.000 0.436 103 I N 4.502 125.046 120.570 -0.044 0.000 2.291 103 I HA 0.265 4.422 4.170 -0.022 0.000 0.292 103 I C 0.390 176.526 176.117 0.031 0.000 1.064 103 I CA 0.042 61.297 61.300 -0.076 0.000 1.269 103 I CB 0.613 38.503 38.000 -0.184 0.000 1.418 103 I HN 0.654 nan 8.210 nan 0.000 0.485 104 C N 4.703 124.032 119.300 0.048 0.000 2.480 104 C HA 0.203 4.649 4.460 -0.022 0.000 0.344 104 C C 0.885 175.900 174.990 0.042 0.000 1.380 104 C CA -0.806 58.253 59.018 0.068 0.000 2.386 104 C CB 0.017 27.794 27.740 0.061 0.000 2.210 104 C HN 0.613 nan 8.230 nan 0.000 0.640 105 E N 2.143 122.362 120.200 0.032 0.000 2.390 105 E HA 0.179 4.516 4.350 -0.022 0.000 0.261 105 E C -2.078 174.437 176.600 -0.142 0.000 1.076 105 E CA -0.751 55.618 56.400 -0.052 0.000 0.905 105 E CB 0.005 29.687 29.700 -0.030 0.000 0.984 105 E HN 0.487 nan 8.360 nan 0.000 0.427 106 P HA -0.045 nan 4.420 nan 0.000 0.270 106 P C 0.702 177.929 177.300 -0.121 0.000 1.223 106 P CA 0.255 63.247 63.100 -0.179 0.000 0.785 106 P CB 0.451 31.992 31.700 -0.265 0.000 0.923 107 I N -2.091 118.448 120.570 -0.050 0.000 3.291 107 I HA 0.084 4.241 4.170 -0.022 0.000 0.279 107 I C 2.061 178.156 176.117 -0.037 0.000 1.294 107 I CA 0.861 62.138 61.300 -0.039 0.000 1.428 107 I CB -1.131 36.846 38.000 -0.038 0.000 1.070 107 I HN 0.300 nan 8.210 nan 0.000 0.478 108 G N 1.765 110.536 108.800 -0.048 0.000 2.505 108 G HA2 -0.279 3.668 3.960 -0.022 0.000 0.220 108 G HA3 -0.279 3.668 3.960 -0.022 0.000 0.220 108 G C 1.461 176.335 174.900 -0.044 0.000 1.145 108 G CA 1.213 46.291 45.100 -0.036 0.000 0.761 108 G HN 0.638 nan 8.290 nan 0.000 0.571 109 E N 0.142 120.298 120.200 -0.073 0.000 2.489 109 E HA 0.057 4.394 4.350 -0.022 0.000 0.193 109 E C 0.214 176.716 176.600 -0.163 0.000 1.057 109 E CA -0.398 55.944 56.400 -0.097 0.000 0.866 109 E CB 0.278 29.920 29.700 -0.096 0.000 0.916 109 E HN 0.322 nan 8.360 nan 0.000 0.500 110 D N -0.518 119.813 120.400 -0.115 0.000 2.382 110 D HA -0.054 4.573 4.640 -0.022 0.000 0.245 110 D C 0.558 176.791 176.300 -0.112 0.000 1.120 110 D CA -0.020 53.894 54.000 -0.144 0.000 0.890 110 D CB 0.687 41.502 40.800 0.026 0.000 1.201 110 D HN -0.007 nan 8.370 nan 0.000 0.433 111 Y N 2.505 122.789 120.300 -0.027 0.000 2.228 111 Y HA -0.256 4.282 4.550 -0.020 0.000 0.285 111 Y C 2.024 177.969 175.900 0.075 0.000 1.178 111 Y CA 0.897 58.985 58.100 -0.021 0.000 1.202 111 Y CB -0.578 37.795 38.460 -0.145 0.000 0.974 111 Y HN 0.434 nan 8.280 nan 0.000 0.527 112 F N -1.142 118.945 119.950 0.229 0.000 2.171 112 F HA -0.191 4.306 4.527 -0.050 0.000 0.300 112 F C 2.311 178.197 175.800 0.143 0.000 1.090 112 F CA 0.950 59.051 58.000 0.168 0.000 1.293 112 F CB -1.101 37.946 39.000 0.078 0.000 1.013 112 F HN -0.161 nan 8.300 nan 0.000 0.486 113 V N -1.012 119.052 119.914 0.251 0.000 2.379 113 V HA -0.246 3.861 4.120 -0.022 0.000 0.245 113 V C 2.236 178.397 176.094 0.111 0.000 1.044 113 V CA 2.215 64.595 62.300 0.133 0.000 1.036 113 V CB -1.092 30.767 31.823 0.060 0.000 0.664 113 V HN 0.328 nan 8.190 nan 0.000 0.453 114 T N -0.881 113.746 114.554 0.123 0.000 2.746 114 T HA -0.214 4.123 4.350 -0.022 0.000 0.267 114 T C 1.801 176.499 174.700 -0.003 0.000 1.039 114 T CA 1.862 63.995 62.100 0.054 0.000 1.142 114 T CB -0.382 68.535 68.868 0.082 0.000 0.866 114 T HN 0.462 nan 8.240 nan 0.000 0.444 115 Y N 1.227 121.595 120.300 0.113 0.000 2.293 115 Y HA 0.043 4.578 4.550 -0.025 0.000 0.291 115 Y C 2.609 178.567 175.900 0.096 0.000 1.137 115 Y CA 0.639 58.811 58.100 0.119 0.000 1.202 115 Y CB -0.492 38.065 38.460 0.161 0.000 0.990 115 Y HN 0.203 nan 8.280 nan 0.000 0.537 116 A N 0.040 122.983 122.820 0.205 0.000 1.930 116 A HA -0.145 4.162 4.320 -0.022 0.000 0.217 116 A C 2.204 179.810 177.584 0.036 0.000 1.175 116 A CA 1.495 53.602 52.037 0.116 0.000 0.627 116 A CB -0.919 18.135 19.000 0.091 0.000 0.815 116 A HN 0.467 nan 8.150 nan 0.000 0.443 117 I N -0.226 120.346 120.570 0.004 0.000 2.127 117 I HA -0.305 3.852 4.170 -0.022 0.000 0.241 117 I C 2.414 178.452 176.117 -0.131 0.000 1.075 117 I CA 1.438 62.702 61.300 -0.060 0.000 1.334 117 I CB -0.521 37.441 38.000 -0.064 0.000 1.040 117 I HN 0.301 nan 8.210 nan 0.000 0.405 118 L N 0.425 121.550 121.223 -0.164 0.000 2.043 118 L HA -0.274 4.053 4.340 -0.022 0.000 0.212 118 L C 2.258 178.984 176.870 -0.240 0.000 1.075 118 L CA 1.687 56.364 54.840 -0.272 0.000 0.752 118 L CB -0.791 41.134 42.059 -0.223 0.000 0.891 118 L HN 0.332 nan 8.230 nan 0.000 0.432 119 N N -0.790 117.901 118.700 -0.015 0.000 2.396 119 N HA -0.146 4.580 4.740 -0.022 0.000 0.180 119 N C 1.957 177.471 175.510 0.007 0.000 1.028 119 N CA 0.961 54.056 53.050 0.075 0.000 0.893 119 N CB 0.064 38.640 38.487 0.148 0.000 0.967 119 N HN 0.125 nan 8.380 nan 0.000 0.440 120 S N -1.182 114.489 115.700 -0.048 0.000 2.423 120 S HA -0.027 4.430 4.470 -0.022 0.000 0.231 120 S C 1.643 176.182 174.600 -0.101 0.000 1.014 120 S CA 1.013 59.178 58.200 -0.057 0.000 0.965 120 S CB -0.108 63.057 63.200 -0.058 0.000 0.785 120 S HN 0.133 nan 8.310 nan 0.000 0.495 121 V N 0.620 120.399 119.914 -0.224 0.000 2.331 121 V HA 0.073 4.180 4.120 -0.022 0.000 0.242 121 V C 2.045 178.072 176.094 -0.111 0.000 1.034 121 V CA 1.270 63.402 62.300 -0.280 0.000 1.027 121 V CB -0.865 30.610 31.823 -0.580 0.000 0.667 121 V HN 0.434 nan 8.190 nan 0.000 0.457 122 F N 0.450 120.410 119.950 0.017 0.000 2.259 122 F HA 0.140 4.653 4.527 -0.024 0.000 0.298 122 F C 1.648 177.464 175.800 0.027 0.000 1.088 122 F CA 0.258 58.273 58.000 0.024 0.000 1.358 122 F CB -0.797 38.225 39.000 0.037 0.000 1.040 122 F HN 0.138 nan 8.300 nan 0.000 0.505 123 R N 0.105 120.716 120.500 0.185 0.000 3.525 123 R HA -0.202 4.124 4.340 -0.022 0.000 0.276 123 R C -0.393 175.975 176.300 0.114 0.000 1.116 123 R CA 0.144 56.312 56.100 0.114 0.000 0.745 123 R CB -2.601 27.745 30.300 0.076 0.000 1.185 123 R HN 0.241 nan 8.270 nan 0.000 0.454 124 I N 1.099 121.755 120.570 0.143 0.000 2.556 124 I HA 0.217 4.373 4.170 -0.022 0.000 0.284 124 I C 1.470 177.633 176.117 0.076 0.000 1.114 124 I CA 1.355 62.717 61.300 0.103 0.000 1.418 124 I CB 0.828 38.897 38.000 0.115 0.000 1.394 124 I HN 0.532 nan 8.210 nan 0.000 0.552 125 G N 0.000 108.831 108.800 0.052 0.000 5.446 125 G HA2 0.000 3.947 3.960 -0.022 0.000 0.244 125 G HA3 0.000 3.947 3.960 -0.022 0.000 0.244 125 G CA 0.000 45.122 45.100 0.037 0.000 0.502 125 G HN 0.000 nan 8.290 nan 0.000 0.925