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 3dmc_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXXTHYSDNT LKVAHQGFEF FTQGLATGEW QKFLDXLTED FTFWFPXGEF DATA SEQUENCE HGLNVGKERA KEFFTYVSES FHTGIQISSL DRVTSNETTV VFEFRDEGLF DATA SEQUENCE LGKPYKNRVA VSFDVRGDKI CSYREYFGSD GKSN 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 4.031 3.960 0.118 0.000 0.244 0 G C 0.000 174.883 174.900 -0.028 0.000 0.946 0 G CA 0.000 45.083 45.100 -0.029 0.000 0.502 4 H N -0.104 118.931 119.070 -0.058 0.000 2.987 4 H HA 0.229 4.855 4.556 0.117 0.000 0.316 4 H C -0.013 175.251 175.328 -0.107 0.000 1.380 4 H CA -0.075 55.896 56.048 -0.128 0.000 1.160 4 H CB 0.653 30.272 29.762 -0.238 0.000 1.865 4 H HN 0.781 nan 8.280 nan 0.000 0.521 5 Y N 0.986 120.935 120.300 -0.586 0.000 2.483 5 Y HA -0.061 4.560 4.550 0.117 0.000 0.291 5 Y C 1.745 177.596 175.900 -0.082 0.000 1.143 5 Y CA 1.041 58.963 58.100 -0.297 0.000 1.289 5 Y CB -0.595 37.669 38.460 -0.327 0.000 0.983 5 Y HN 0.288 nan 8.280 nan 0.000 0.556 6 S N -1.384 114.233 115.700 -0.138 0.000 2.631 6 S HA -0.023 4.518 4.470 0.118 0.000 0.217 6 S C 0.437 175.087 174.600 0.084 0.000 0.958 6 S CA -0.032 58.218 58.200 0.082 0.000 0.920 6 S CB -0.373 62.880 63.200 0.089 0.000 0.776 6 S HN 0.403 nan 8.310 nan 0.000 0.517 7 D N 2.701 123.146 120.400 0.074 0.000 2.498 7 D HA 0.147 4.857 4.640 0.118 0.000 0.229 7 D C 0.923 177.277 176.300 0.091 0.000 1.188 7 D CA -0.106 53.938 54.000 0.072 0.000 1.028 7 D CB -0.393 40.446 40.800 0.066 0.000 1.087 7 D HN 0.374 nan 8.370 nan 0.000 0.510 8 N N 1.383 120.137 118.700 0.090 0.000 2.223 8 N HA -0.169 4.642 4.740 0.118 0.000 0.185 8 N C 1.328 176.906 175.510 0.112 0.000 1.016 8 N CA 1.681 54.791 53.050 0.100 0.000 0.863 8 N CB 0.293 38.832 38.487 0.087 0.000 0.983 8 N HN 0.153 nan 8.380 nan 0.000 0.429 9 T N 0.628 115.242 114.554 0.101 0.000 2.674 9 T HA -0.090 4.330 4.350 0.118 0.000 0.265 9 T C 1.836 176.619 174.700 0.138 0.000 1.039 9 T CA 1.048 63.215 62.100 0.112 0.000 1.150 9 T CB -0.376 68.541 68.868 0.082 0.000 0.864 9 T HN 0.180 nan 8.240 nan 0.000 0.427 10 L N 0.538 121.837 121.223 0.126 0.000 2.012 10 L HA -0.159 4.251 4.340 0.118 0.000 0.210 10 L C 2.725 179.773 176.870 0.295 0.000 1.073 10 L CA 1.602 56.548 54.840 0.178 0.000 0.748 10 L CB -0.401 41.762 42.059 0.172 0.000 0.891 10 L HN 0.259 nan 8.230 nan 0.000 0.431 11 K N -0.351 120.183 120.400 0.223 0.000 2.026 11 K HA -0.176 4.215 4.320 0.118 0.000 0.208 11 K C 1.921 178.656 176.600 0.225 0.000 1.048 11 K CA 1.623 58.037 56.287 0.210 0.000 0.929 11 K CB -0.035 32.548 32.500 0.139 0.000 0.713 11 K HN 0.070 nan 8.250 nan 0.000 0.439 12 V N 1.106 121.138 119.914 0.196 0.000 2.358 12 V HA -0.222 3.969 4.120 0.118 0.000 0.246 12 V C 2.385 178.637 176.094 0.264 0.000 1.047 12 V CA 1.927 64.340 62.300 0.189 0.000 1.035 12 V CB -0.617 31.296 31.823 0.151 0.000 0.658 12 V HN 0.518 nan 8.190 nan 0.000 0.452 13 A N -1.204 121.816 122.820 0.334 0.000 1.902 13 A HA -0.245 4.145 4.320 0.118 0.000 0.217 13 A C 2.144 180.070 177.584 0.570 0.000 1.181 13 A CA 1.698 54.059 52.037 0.540 0.000 0.623 13 A CB -0.765 18.530 19.000 0.491 0.000 0.818 13 A HN 0.641 nan 8.150 nan 0.000 0.443 14 H N -1.127 118.215 119.070 0.454 0.000 2.353 14 H HA -0.132 4.495 4.556 0.118 0.000 0.300 14 H C 2.309 177.757 175.328 0.200 0.000 1.090 14 H CA 2.059 58.324 56.048 0.361 0.000 1.327 14 H CB -0.109 29.795 29.762 0.237 0.000 1.383 14 H HN 0.614 nan 8.280 nan 0.000 0.508 15 Q N 0.668 120.615 119.800 0.244 0.000 2.084 15 Q HA -0.058 4.352 4.340 0.118 0.000 0.202 15 Q C 2.536 178.511 176.000 -0.043 0.000 0.978 15 Q CA 1.682 57.483 55.803 -0.002 0.000 0.844 15 Q CB -0.748 28.000 28.738 0.016 0.000 0.898 15 Q HN 0.458 nan 8.270 nan 0.000 0.426 16 G N -0.562 108.369 108.800 0.219 0.000 2.440 16 G HA2 -0.282 3.748 3.960 0.118 0.000 0.218 16 G HA3 -0.282 3.748 3.960 0.118 0.000 0.218 16 G C 1.272 176.465 174.900 0.489 0.000 1.154 16 G CA 0.743 46.078 45.100 0.392 0.000 0.767 16 G HN 0.449 nan 8.290 nan 0.000 0.552 17 F N 1.456 121.523 119.950 0.195 0.000 2.234 17 F HA 0.050 4.646 4.527 0.116 0.000 0.299 17 F C 2.670 178.440 175.800 -0.051 0.000 1.087 17 F CA 1.320 59.248 58.000 -0.120 0.000 1.340 17 F CB 0.120 38.600 39.000 -0.866 0.000 1.031 17 F HN 0.080 nan 8.300 nan 0.000 0.500 18 E N -0.139 120.052 120.200 -0.015 0.000 2.058 18 E HA -0.217 4.204 4.350 0.118 0.000 0.194 18 E C 2.190 178.675 176.600 -0.191 0.000 0.997 18 E CA 1.445 57.737 56.400 -0.178 0.000 0.801 18 E CB -0.691 28.828 29.700 -0.302 0.000 0.746 18 E HN 0.383 nan 8.360 nan 0.000 0.450 19 F N -0.245 119.711 119.950 0.010 0.000 2.407 19 F HA -0.058 4.539 4.527 0.116 0.000 0.299 19 F C 2.115 177.773 175.800 -0.237 0.000 1.097 19 F CA 0.149 58.126 58.000 -0.038 0.000 1.422 19 F CB -0.748 38.333 39.000 0.136 0.000 1.067 19 F HN 0.001 nan 8.300 nan 0.000 0.539 20 F N 0.968 120.731 119.950 -0.312 0.000 2.128 20 F HA -0.171 4.424 4.527 0.113 0.000 0.295 20 F C 2.396 177.775 175.800 -0.702 0.000 1.100 20 F CA 1.918 59.505 58.000 -0.687 0.000 1.260 20 F CB -0.902 37.693 39.000 -0.676 0.000 1.009 20 F HN -0.164 nan 8.300 nan 0.000 0.476 21 T N 0.236 114.409 114.554 -0.636 0.000 2.665 21 T HA -0.337 4.084 4.350 0.118 0.000 0.268 21 T C 1.911 176.283 174.700 -0.547 0.000 1.035 21 T CA 1.983 63.712 62.100 -0.618 0.000 1.151 21 T CB -0.506 68.091 68.868 -0.451 0.000 0.862 21 T HN 0.455 nan 8.240 nan 0.000 0.438 22 Q N 0.291 119.818 119.800 -0.454 0.000 2.079 22 Q HA -0.071 4.340 4.340 0.118 0.000 0.200 22 Q C 2.588 178.186 176.000 -0.669 0.000 0.974 22 Q CA 1.592 57.153 55.803 -0.403 0.000 0.840 22 Q CB -0.534 28.081 28.738 -0.205 0.000 0.898 22 Q HN 0.576 nan 8.270 nan 0.000 0.430 23 G N 1.125 109.254 108.800 -1.120 0.000 2.421 23 G HA2 -0.244 3.786 3.960 0.118 0.000 0.216 23 G HA3 -0.244 3.786 3.960 0.118 0.000 0.216 23 G C 1.391 175.372 174.900 -1.531 0.000 1.171 23 G CA 0.807 44.628 45.100 -2.133 0.000 0.775 23 G HN 0.319 nan 8.290 nan 0.000 0.543 24 L N 0.538 121.104 121.223 -1.094 0.000 2.046 24 L HA -0.067 4.343 4.340 0.118 0.000 0.208 24 L C 3.363 180.003 176.870 -0.382 0.000 1.077 24 L CA 1.123 55.638 54.840 -0.543 0.000 0.747 24 L CB -0.336 41.395 42.059 -0.547 0.000 0.896 24 L HN 0.330 nan 8.230 nan 0.000 0.432 25 A N -0.687 121.898 122.820 -0.392 0.000 1.970 25 A HA -0.131 4.260 4.320 0.118 0.000 0.216 25 A C 2.227 179.694 177.584 -0.196 0.000 1.170 25 A CA 1.902 53.794 52.037 -0.240 0.000 0.645 25 A CB -0.448 18.425 19.000 -0.211 0.000 0.816 25 A HN 0.507 nan 8.150 nan 0.000 0.447 26 T N -6.599 107.790 114.554 -0.274 0.000 2.958 26 T HA 0.422 4.842 4.350 0.118 0.000 0.256 26 T C 1.388 175.972 174.700 -0.194 0.000 0.983 26 T CA 1.110 63.085 62.100 -0.209 0.000 0.924 26 T CB 0.315 69.051 68.868 -0.220 0.000 1.136 26 T HN 1.678 nan 8.240 nan 0.000 0.506 27 G N 1.685 110.318 108.800 -0.278 0.000 2.162 27 G HA2 -0.200 3.830 3.960 0.118 0.000 0.260 27 G HA3 -0.200 3.830 3.960 0.118 0.000 0.260 27 G C -0.238 174.547 174.900 -0.191 0.000 0.976 27 G CA 0.142 45.158 45.100 -0.139 0.000 0.655 27 G HN 0.601 nan 8.290 nan 0.000 0.533 28 E N -0.715 119.250 120.200 -0.392 0.000 2.081 28 E HA 0.439 4.860 4.350 0.118 0.000 0.281 28 E C 0.043 176.368 176.600 -0.458 0.000 0.986 28 E CA -0.679 55.550 56.400 -0.285 0.000 0.796 28 E CB 0.580 30.151 29.700 -0.216 0.000 1.085 28 E HN 0.536 nan 8.360 nan 0.000 0.398 29 W N 1.304 122.532 121.300 -0.121 0.000 3.127 29 W HA 0.066 4.800 4.660 0.124 0.000 0.344 29 W C 1.992 178.436 176.519 -0.125 0.000 1.151 29 W CA -0.212 57.047 57.345 -0.145 0.000 1.765 29 W CB 0.695 30.073 29.460 -0.136 0.000 1.085 29 W HN 0.451 nan 8.180 nan 0.000 0.596 30 Q N 1.296 121.107 119.800 0.018 0.000 2.124 30 Q HA -0.161 4.250 4.340 0.118 0.000 0.202 30 Q C 1.864 177.768 176.000 -0.161 0.000 0.977 30 Q CA 1.756 57.529 55.803 -0.049 0.000 0.850 30 Q CB -0.056 28.640 28.738 -0.071 0.000 0.901 30 Q HN 0.154 nan 8.270 nan 0.000 0.429 31 K N -1.074 119.149 120.400 -0.295 0.000 2.097 31 K HA -0.137 4.254 4.320 0.118 0.000 0.206 31 K C 1.896 178.188 176.600 -0.513 0.000 1.049 31 K CA 1.207 57.097 56.287 -0.662 0.000 0.933 31 K CB -0.276 31.501 32.500 -1.205 0.000 0.717 31 K HN 0.210 nan 8.250 nan 0.000 0.442 32 F N 1.703 121.474 119.950 -0.299 0.000 2.146 32 F HA -0.094 4.503 4.527 0.117 0.000 0.298 32 F C 1.753 177.453 175.800 -0.167 0.000 1.096 32 F CA 1.122 59.070 58.000 -0.088 0.000 1.275 32 F CB -0.192 38.818 39.000 0.017 0.000 1.008 32 F HN -0.128 nan 8.300 nan 0.000 0.480 33 L N -0.278 120.842 121.223 -0.172 0.000 2.131 33 L HA -0.159 4.251 4.340 0.118 0.000 0.210 33 L C 0.893 177.578 176.870 -0.308 0.000 1.092 33 L CA 0.632 55.302 54.840 -0.283 0.000 0.759 33 L CB -0.804 41.198 42.059 -0.095 0.000 0.903 33 L HN 0.029 nan 8.230 nan 0.000 0.435 37 T N -3.009 111.533 114.554 -0.019 0.000 2.802 37 T HA 0.173 4.593 4.350 0.118 0.000 0.305 37 T C 0.826 175.579 174.700 0.089 0.000 1.053 37 T CA -0.459 61.673 62.100 0.054 0.000 1.058 37 T CB 1.229 70.161 68.868 0.106 0.000 0.988 37 T HN 0.623 nan 8.240 nan 0.000 0.539 38 E N 0.960 121.203 120.200 0.071 0.000 2.274 38 E HA -0.071 4.349 4.350 0.118 0.000 0.194 38 E C 1.268 177.934 176.600 0.111 0.000 0.996 38 E CA 1.002 57.446 56.400 0.073 0.000 0.840 38 E CB -0.205 29.523 29.700 0.047 0.000 0.772 38 E HN 0.894 nan 8.360 nan 0.000 0.491 39 D N -0.532 119.942 120.400 0.123 0.000 2.388 39 D HA -0.064 4.646 4.640 0.118 0.000 0.221 39 D C 0.251 176.648 176.300 0.162 0.000 1.133 39 D CA -0.680 53.389 54.000 0.116 0.000 0.831 39 D CB -1.019 39.827 40.800 0.077 0.000 0.962 39 D HN -0.094 nan 8.370 nan 0.000 0.502 40 F N 3.098 123.086 119.950 0.063 0.000 2.629 40 F HA 0.208 4.805 4.527 0.116 0.000 0.377 40 F C 0.487 176.375 175.800 0.147 0.000 1.101 40 F CA 0.201 58.261 58.000 0.100 0.000 1.301 40 F CB 0.603 39.652 39.000 0.082 0.000 1.062 40 F HN -0.003 nan 8.300 nan 0.000 0.583 41 T N 4.683 118.910 114.554 -0.544 0.000 2.907 41 T HA 0.754 5.174 4.350 0.118 0.000 0.292 41 T C -0.973 173.369 174.700 -0.597 0.000 1.043 41 T CA -0.737 61.098 62.100 -0.442 0.000 1.003 41 T CB 1.787 70.539 68.868 -0.193 0.000 1.084 41 T HN 0.675 nan 8.240 nan 0.000 0.483 42 F N -1.086 118.576 119.950 -0.481 0.000 2.601 42 F HA 0.847 5.440 4.527 0.111 0.000 0.309 42 F C -1.818 173.928 175.800 -0.090 0.000 1.089 42 F CA -2.255 55.620 58.000 -0.210 0.000 0.940 42 F CB 1.114 39.975 39.000 -0.232 0.000 1.273 42 F HN 0.761 nan 8.300 nan 0.000 0.450 43 W N 4.068 125.390 121.300 0.037 0.000 2.587 43 W HA 0.690 5.420 4.660 0.117 0.000 0.324 43 W C -1.957 174.576 176.519 0.023 0.000 1.040 43 W CA -0.809 56.464 57.345 -0.120 0.000 1.222 43 W CB 2.016 31.371 29.460 -0.175 0.000 1.381 43 W HN 0.582 nan 8.180 nan 0.000 0.483 44 F N 6.624 126.576 119.950 0.004 0.000 2.588 44 F HA 0.602 5.175 4.527 0.076 0.000 0.310 44 F C -2.243 173.569 175.800 0.021 0.000 1.082 44 F CA -2.603 55.414 58.000 0.028 0.000 0.929 44 F CB 1.583 40.570 39.000 -0.022 0.000 1.254 44 F HN 0.083 nan 8.300 nan 0.000 0.455 48 E N -0.824 119.375 120.200 -0.001 0.000 2.130 48 E HA -0.112 4.308 4.350 0.118 0.000 0.196 48 E C 1.210 177.545 176.600 -0.442 0.000 0.998 48 E CA 1.606 57.821 56.400 -0.308 0.000 0.806 48 E CB -0.184 29.152 29.700 -0.606 0.000 0.738 48 E HN 0.309 nan 8.360 nan 0.000 0.459 49 F N -0.138 119.811 119.950 -0.001 0.000 2.660 49 F HA 0.176 4.768 4.527 0.110 0.000 0.302 49 F C 0.591 176.378 175.800 -0.022 0.000 1.103 49 F CA -0.310 57.648 58.000 -0.069 0.000 1.340 49 F CB -0.287 38.641 39.000 -0.120 0.000 1.048 49 F HN 0.054 nan 8.300 nan 0.000 0.551 50 H N 0.546 119.663 119.070 0.079 0.000 3.038 50 H HA 0.385 5.016 4.556 0.125 0.000 0.338 50 H C 1.010 176.099 175.328 -0.399 0.000 1.041 50 H CA 0.806 56.825 56.048 -0.048 0.000 1.394 50 H CB 0.186 29.921 29.762 -0.046 0.000 1.357 50 H HN 0.432 nan 8.280 nan 0.000 0.600 51 G N 2.498 110.254 108.800 -1.739 0.000 2.525 51 G HA2 -0.280 3.751 3.960 0.118 0.000 0.248 51 G HA3 -0.280 3.751 3.960 0.118 0.000 0.248 51 G C -0.745 172.844 174.900 -2.186 0.000 1.238 51 G CA -0.177 43.390 45.100 -2.555 0.000 0.926 51 G HN 0.880 nan 8.290 nan 0.000 0.574 52 L N 1.944 122.156 121.223 -1.685 0.000 2.290 52 L HA 0.605 5.015 4.340 0.118 0.000 0.284 52 L C 0.120 176.526 176.870 -0.772 0.000 1.078 52 L CA -0.490 53.691 54.840 -1.098 0.000 0.815 52 L CB 0.627 42.359 42.059 -0.545 0.000 1.162 52 L HN 0.618 nan 8.230 nan 0.000 0.435 53 N N 4.205 122.383 118.700 -0.871 0.000 2.284 53 N HA 0.504 5.314 4.740 0.118 0.000 0.300 53 N C -1.518 173.657 175.510 -0.558 0.000 1.047 53 N CA -0.515 52.016 53.050 -0.865 0.000 0.821 53 N CB 2.533 39.947 38.487 -1.788 0.000 1.337 53 N HN 0.324 nan 8.380 nan 0.000 0.482 54 V N 0.662 120.421 119.914 -0.259 0.000 2.448 54 V HA 0.783 4.974 4.120 0.118 0.000 0.295 54 V C 0.549 176.681 176.094 0.063 0.000 1.025 54 V CA -0.459 61.790 62.300 -0.085 0.000 0.859 54 V CB 0.841 32.619 31.823 -0.075 0.000 0.988 54 V HN 0.999 nan 8.190 nan 0.000 0.431 55 G N 4.322 113.221 108.800 0.164 0.000 2.662 55 G HA2 -0.138 3.892 3.960 0.118 0.000 0.686 55 G HA3 -0.138 3.892 3.960 0.118 0.000 0.686 55 G C 0.007 175.097 174.900 0.316 0.000 1.271 55 G CA -0.075 45.154 45.100 0.216 0.000 0.816 55 G HN 0.675 nan 8.290 nan 0.000 0.608 56 K N 0.064 120.599 120.400 0.225 0.000 2.217 56 K HA 0.044 4.435 4.320 0.118 0.000 0.202 56 K C 2.568 179.246 176.600 0.130 0.000 1.051 56 K CA 1.513 57.894 56.287 0.158 0.000 0.952 56 K CB 0.009 32.539 32.500 0.050 0.000 0.736 56 K HN 0.434 nan 8.250 nan 0.000 0.453 57 E N 0.716 120.991 120.200 0.124 0.000 2.047 57 E HA -0.168 4.252 4.350 0.118 0.000 0.191 57 E C 1.887 178.574 176.600 0.145 0.000 0.987 57 E CA 1.283 57.747 56.400 0.107 0.000 0.799 57 E CB -0.186 29.565 29.700 0.086 0.000 0.752 57 E HN 0.256 nan 8.360 nan 0.000 0.449 58 R N 0.987 121.607 120.500 0.200 0.000 2.096 58 R HA 0.011 4.421 4.340 0.118 0.000 0.235 58 R C 2.202 178.704 176.300 0.338 0.000 1.127 58 R CA 1.712 57.990 56.100 0.297 0.000 0.968 58 R CB -0.935 29.541 30.300 0.293 0.000 0.861 58 R HN 0.279 nan 8.270 nan 0.000 0.440 59 A N 0.673 123.666 122.820 0.288 0.000 1.877 59 A HA -0.204 4.186 4.320 0.118 0.000 0.216 59 A C 2.137 179.682 177.584 -0.065 0.000 1.186 59 A CA 1.825 53.828 52.037 -0.058 0.000 0.620 59 A CB -0.601 18.472 19.000 0.122 0.000 0.822 59 A HN 0.426 nan 8.150 nan 0.000 0.443 60 K N -0.240 120.194 120.400 0.056 0.000 2.097 60 K HA -0.193 4.198 4.320 0.118 0.000 0.206 60 K C 1.920 178.510 176.600 -0.017 0.000 1.049 60 K CA 1.661 57.974 56.287 0.044 0.000 0.933 60 K CB -0.170 32.367 32.500 0.063 0.000 0.717 60 K HN 0.646 nan 8.250 nan 0.000 0.442 61 E N -0.318 119.904 120.200 0.037 0.000 2.038 61 E HA -0.215 4.206 4.350 0.118 0.000 0.195 61 E C 1.821 178.375 176.600 -0.076 0.000 1.000 61 E CA 1.469 57.927 56.400 0.097 0.000 0.803 61 E CB -0.229 29.635 29.700 0.273 0.000 0.750 61 E HN 0.310 nan 8.360 nan 0.000 0.448 62 F N 0.711 120.306 119.950 -0.592 0.000 2.075 62 F HA -0.216 4.372 4.527 0.101 0.000 0.297 62 F C 1.833 177.057 175.800 -0.961 0.000 1.113 62 F CA 1.425 58.611 58.000 -1.357 0.000 1.218 62 F CB -0.387 37.603 39.000 -1.684 0.000 0.984 62 F HN -0.074 nan 8.300 nan 0.000 0.472 63 F N 0.606 119.969 119.950 -0.978 0.000 2.186 63 F HA -0.113 4.490 4.527 0.127 0.000 0.299 63 F C 2.585 177.800 175.800 -0.975 0.000 1.090 63 F CA 1.705 58.832 58.000 -1.455 0.000 1.307 63 F CB -1.514 36.339 39.000 -1.912 0.000 1.019 63 F HN -0.092 nan 8.300 nan 0.000 0.489 64 T N -1.028 113.317 114.554 -0.350 0.000 2.788 64 T HA -0.257 4.164 4.350 0.118 0.000 0.268 64 T C 1.718 176.392 174.700 -0.043 0.000 1.044 64 T CA 1.515 63.572 62.100 -0.072 0.000 1.139 64 T CB -0.626 68.258 68.868 0.026 0.000 0.867 64 T HN 0.375 nan 8.240 nan 0.000 0.454 65 Y N 1.789 121.943 120.300 -0.243 0.000 2.263 65 Y HA -0.053 4.558 4.550 0.101 0.000 0.292 65 Y C 2.180 177.972 175.900 -0.181 0.000 1.130 65 Y CA 0.376 58.389 58.100 -0.145 0.000 1.179 65 Y CB -0.628 37.783 38.460 -0.081 0.000 0.998 65 Y HN -0.039 nan 8.280 nan 0.000 0.532 66 V N -0.415 119.180 119.914 -0.532 0.000 2.332 66 V HA -0.310 3.880 4.120 0.118 0.000 0.248 66 V C 2.308 178.305 176.094 -0.160 0.000 1.055 66 V CA 2.381 64.381 62.300 -0.501 0.000 1.038 66 V CB -0.856 30.607 31.823 -0.600 0.000 0.651 66 V HN 0.436 nan 8.190 nan 0.000 0.450 67 S N -0.546 115.135 115.700 -0.031 0.000 2.527 67 S HA -0.092 4.449 4.470 0.118 0.000 0.222 67 S C 1.840 176.524 174.600 0.141 0.000 0.985 67 S CA 0.839 59.130 58.200 0.152 0.000 0.921 67 S CB -0.176 63.186 63.200 0.270 0.000 0.772 67 S HN 0.890 nan 8.310 nan 0.000 0.529 68 E N 1.197 121.421 120.200 0.040 0.000 2.153 68 E HA -0.076 4.344 4.350 0.118 0.000 0.194 68 E C 1.163 177.793 176.600 0.049 0.000 0.988 68 E CA 1.430 57.866 56.400 0.060 0.000 0.811 68 E CB -0.159 29.563 29.700 0.037 0.000 0.746 68 E HN 0.276 nan 8.360 nan 0.000 0.466 69 S N -0.649 115.020 115.700 -0.052 0.000 2.539 69 S HA 0.226 4.766 4.470 0.118 0.000 0.221 69 S C -0.531 173.741 174.600 -0.546 0.000 0.987 69 S CA -0.555 57.473 58.200 -0.287 0.000 0.929 69 S CB 0.199 63.331 63.200 -0.113 0.000 0.832 69 S HN 0.164 nan 8.310 nan 0.000 0.492 70 F N 1.955 121.842 119.950 -0.106 0.000 2.329 70 F HA 0.355 4.948 4.527 0.110 0.000 0.362 70 F C 1.217 177.018 175.800 0.002 0.000 1.113 70 F CA -0.624 57.334 58.000 -0.069 0.000 1.212 70 F CB -0.143 38.835 39.000 -0.036 0.000 1.509 70 F HN 0.264 nan 8.300 nan 0.000 0.546 71 H N -0.120 118.992 119.070 0.071 0.000 2.518 71 H HA -0.083 4.545 4.556 0.120 0.000 0.289 71 H C 1.406 176.765 175.328 0.051 0.000 1.051 71 H CA 1.338 57.410 56.048 0.040 0.000 1.280 71 H CB 0.312 30.071 29.762 -0.005 0.000 1.380 71 H HN 0.495 nan 8.280 nan 0.000 0.566 72 T N -2.393 112.274 114.554 0.188 0.000 3.288 72 T HA 0.464 4.885 4.350 0.118 0.000 0.293 72 T C 0.801 175.561 174.700 0.099 0.000 1.008 72 T CA -0.125 62.045 62.100 0.117 0.000 0.929 72 T CB 0.586 69.510 68.868 0.093 0.000 1.152 72 T HN 0.558 nan 8.240 nan 0.000 0.517 73 G N 1.504 110.387 108.800 0.138 0.000 2.828 73 G HA2 -0.072 3.958 3.960 0.118 0.000 0.463 73 G HA3 -0.072 3.958 3.960 0.118 0.000 0.463 73 G C -0.817 174.104 174.900 0.035 0.000 1.394 73 G CA -0.578 44.559 45.100 0.062 0.000 0.862 73 G HN 0.634 nan 8.290 nan 0.000 0.540 74 I N 0.807 121.293 120.570 -0.141 0.000 2.433 74 I HA 0.353 4.594 4.170 0.118 0.000 0.292 74 I C 0.031 176.077 176.117 -0.118 0.000 1.001 74 I CA -0.829 60.359 61.300 -0.187 0.000 1.119 74 I CB 1.833 39.600 38.000 -0.387 0.000 1.289 74 I HN 0.374 nan 8.210 nan 0.000 0.438 75 Q N 5.476 125.254 119.800 -0.038 0.000 2.245 75 Q HA 0.481 4.891 4.340 0.118 0.000 0.256 75 Q C -0.568 175.445 176.000 0.023 0.000 0.942 75 Q CA -0.794 54.995 55.803 -0.025 0.000 0.896 75 Q CB 2.757 31.500 28.738 0.009 0.000 1.272 75 Q HN 0.429 nan 8.270 nan 0.000 0.442 76 I N 2.423 122.997 120.570 0.006 0.000 2.308 76 I HA 0.051 4.291 4.170 0.118 0.000 0.293 76 I C 1.155 177.336 176.117 0.107 0.000 1.078 76 I CA 0.237 61.593 61.300 0.092 0.000 1.292 76 I CB 0.334 38.346 38.000 0.020 0.000 1.423 76 I HN 0.506 nan 8.210 nan 0.000 0.493 77 S N 4.061 119.843 115.700 0.137 0.000 2.387 77 S HA -0.036 4.505 4.470 0.118 0.000 0.226 77 S C 0.782 175.448 174.600 0.111 0.000 1.026 77 S CA 0.707 58.968 58.200 0.102 0.000 0.972 77 S CB 0.077 63.329 63.200 0.087 0.000 0.814 77 S HN 0.831 nan 8.310 nan 0.000 0.477 78 S N 0.118 115.915 115.700 0.161 0.000 2.535 78 S HA 0.602 5.143 4.470 0.118 0.000 0.272 78 S C -1.438 173.305 174.600 0.238 0.000 1.149 78 S CA -0.963 57.331 58.200 0.158 0.000 0.888 78 S CB 1.634 64.903 63.200 0.114 0.000 1.110 78 S HN 0.103 nan 8.310 nan 0.000 0.463 79 L N 2.555 123.905 121.223 0.211 0.000 2.295 79 L HA 0.619 5.030 4.340 0.118 0.000 0.281 79 L C -0.104 176.854 176.870 0.147 0.000 1.018 79 L CA 0.014 54.994 54.840 0.234 0.000 0.841 79 L CB 0.680 42.877 42.059 0.231 0.000 1.218 79 L HN 0.855 nan 8.230 nan 0.000 0.424 80 D N 4.008 124.486 120.400 0.130 0.000 2.323 80 D HA 0.155 4.865 4.640 0.118 0.000 0.218 80 D C 0.085 176.402 176.300 0.028 0.000 0.973 80 D CA 0.621 54.663 54.000 0.071 0.000 0.890 80 D CB 0.598 41.435 40.800 0.061 0.000 1.011 80 D HN 0.454 nan 8.370 nan 0.000 0.499 81 R N 0.248 120.752 120.500 0.007 0.000 2.548 81 R HA 0.550 4.961 4.340 0.118 0.000 0.280 81 R C -1.412 174.810 176.300 -0.129 0.000 1.061 81 R CA -0.501 55.569 56.100 -0.051 0.000 0.915 81 R CB 3.132 33.396 30.300 -0.060 0.000 1.210 81 R HN -0.227 nan 8.270 nan 0.000 0.442 82 V N 2.237 122.041 119.914 -0.184 0.000 2.443 82 V HA 0.460 4.650 4.120 0.118 0.000 0.293 82 V C -0.142 175.769 176.094 -0.306 0.000 1.021 82 V CA -0.656 61.407 62.300 -0.395 0.000 0.848 82 V CB 1.852 33.418 31.823 -0.429 0.000 0.998 82 V HN 0.964 nan 8.190 nan 0.000 0.424 83 T N 1.167 115.516 114.554 -0.341 0.000 2.924 83 T HA 0.920 5.341 4.350 0.118 0.000 0.291 83 T C -0.234 174.324 174.700 -0.237 0.000 1.045 83 T CA -0.511 61.452 62.100 -0.227 0.000 1.015 83 T CB 2.126 70.891 68.868 -0.173 0.000 1.103 83 T HN 0.910 nan 8.240 nan 0.000 0.496 84 S N 0.887 116.498 115.700 -0.150 0.000 2.656 84 S HA 0.816 5.356 4.470 0.118 0.000 0.273 84 S C -1.044 173.518 174.600 -0.064 0.000 1.168 84 S CA -0.844 57.289 58.200 -0.112 0.000 0.817 84 S CB 1.629 64.769 63.200 -0.100 0.000 1.146 84 S HN 1.176 nan 8.310 nan 0.000 0.475 85 N N -0.285 118.392 118.700 -0.037 0.000 3.600 85 N HA 0.377 5.187 4.740 0.118 0.000 0.348 85 N C 0.291 175.801 175.510 0.000 0.000 1.649 85 N CA -0.668 52.370 53.050 -0.020 0.000 0.710 85 N CB -0.446 38.029 38.487 -0.020 0.000 2.380 85 N HN 0.617 nan 8.380 nan 0.000 0.631 86 E N -1.165 119.039 120.200 0.007 0.000 2.153 86 E HA -0.120 4.300 4.350 0.118 0.000 0.194 86 E C 0.408 177.029 176.600 0.035 0.000 0.988 86 E CA 2.089 58.500 56.400 0.018 0.000 0.811 86 E CB -0.092 29.617 29.700 0.015 0.000 0.746 86 E HN 0.801 nan 8.360 nan 0.000 0.466 87 T N -3.727 110.851 114.554 0.040 0.000 2.993 87 T HA 0.098 4.518 4.350 0.118 0.000 0.260 87 T C 0.611 175.363 174.700 0.087 0.000 0.939 87 T CA -0.304 61.834 62.100 0.064 0.000 0.886 87 T CB 0.799 69.703 68.868 0.060 0.000 1.209 87 T HN -0.179 nan 8.240 nan 0.000 0.518 88 T N 2.007 116.599 114.554 0.063 0.000 2.863 88 T HA 0.744 5.164 4.350 0.118 0.000 0.285 88 T C -1.140 173.571 174.700 0.018 0.000 1.009 88 T CA -0.520 61.624 62.100 0.074 0.000 0.989 88 T CB 2.223 71.122 68.868 0.051 0.000 1.004 88 T HN 0.146 nan 8.240 nan 0.000 0.455 89 V N 2.621 122.549 119.914 0.022 0.000 2.709 89 V HA 0.598 4.788 4.120 0.118 0.000 0.308 89 V C -0.582 175.352 176.094 -0.266 0.000 1.062 89 V CA -0.827 61.368 62.300 -0.175 0.000 0.901 89 V CB 2.059 33.751 31.823 -0.218 0.000 1.003 89 V HN 0.716 nan 8.190 nan 0.000 0.425 90 V N 4.335 124.003 119.914 -0.410 0.000 2.495 90 V HA 0.560 4.751 4.120 0.118 0.000 0.298 90 V C -0.924 174.811 176.094 -0.598 0.000 1.031 90 V CA -0.480 61.611 62.300 -0.349 0.000 0.871 90 V CB 1.672 33.370 31.823 -0.207 0.000 0.988 90 V HN 0.685 nan 8.190 nan 0.000 0.432 91 F N 2.258 122.004 119.950 -0.338 0.000 2.388 91 F HA 0.501 5.098 4.527 0.117 0.000 0.358 91 F C 0.596 176.371 175.800 -0.042 0.000 1.122 91 F CA -0.521 57.269 58.000 -0.350 0.000 1.056 91 F CB 1.318 39.828 39.000 -0.817 0.000 1.155 91 F HN 0.448 nan 8.300 nan 0.000 0.461 92 E N 4.747 125.007 120.200 0.101 0.000 2.113 92 E HA 0.482 4.902 4.350 0.118 0.000 0.273 92 E C -1.051 175.681 176.600 0.220 0.000 0.924 92 E CA -0.583 55.870 56.400 0.088 0.000 0.764 92 E CB 1.446 31.138 29.700 -0.014 0.000 1.104 92 E HN 0.483 nan 8.360 nan 0.000 0.406 93 F N -0.288 119.733 119.950 0.118 0.000 2.664 93 F HA 0.663 5.260 4.527 0.117 0.000 0.317 93 F C -0.916 174.966 175.800 0.137 0.000 1.108 93 F CA -1.432 56.662 58.000 0.157 0.000 0.957 93 F CB 1.241 40.412 39.000 0.286 0.000 1.365 93 F HN 0.065 nan 8.300 nan 0.000 0.475 94 R N 1.140 121.813 120.500 0.288 0.000 2.562 94 R HA 0.528 4.939 4.340 0.118 0.000 0.298 94 R C -1.621 174.845 176.300 0.278 0.000 0.961 94 R CA -0.844 55.347 56.100 0.152 0.000 0.881 94 R CB 1.732 32.085 30.300 0.089 0.000 1.159 94 R HN 0.854 nan 8.270 nan 0.000 0.450 95 D N 0.868 121.376 120.400 0.180 0.000 2.559 95 D HA 0.379 5.089 4.640 0.118 0.000 0.250 95 D C -1.055 175.284 176.300 0.065 0.000 1.135 95 D CA -0.875 53.244 54.000 0.198 0.000 0.955 95 D CB 1.532 42.545 40.800 0.355 0.000 1.442 95 D HN 0.581 nan 8.370 nan 0.000 0.471 96 E N -0.877 119.381 120.200 0.097 0.000 2.400 96 E HA 0.611 5.032 4.350 0.118 0.000 0.285 96 E C -1.145 175.550 176.600 0.159 0.000 1.005 96 E CA -1.311 55.152 56.400 0.105 0.000 0.816 96 E CB 1.543 31.280 29.700 0.062 0.000 1.220 96 E HN 0.798 nan 8.360 nan 0.000 0.426 97 G N 1.415 110.392 108.800 0.295 0.000 2.547 97 G HA2 0.398 4.429 3.960 0.118 0.000 0.291 97 G HA3 0.398 4.429 3.960 0.118 0.000 0.291 97 G C -1.445 173.775 174.900 0.534 0.000 1.471 97 G CA -1.109 44.206 45.100 0.359 0.000 0.798 97 G HN 0.396 nan 8.290 nan 0.000 0.504 98 L N 1.194 122.661 121.223 0.407 0.000 2.278 98 L HA 0.366 4.777 4.340 0.118 0.000 0.287 98 L C -0.434 176.447 176.870 0.017 0.000 1.072 98 L CA -0.646 54.329 54.840 0.225 0.000 0.819 98 L CB 0.928 43.049 42.059 0.104 0.000 1.176 98 L HN 0.457 nan 8.230 nan 0.000 0.435 99 F N 6.064 125.822 119.950 -0.319 0.000 2.377 99 F HA 0.345 4.942 4.527 0.115 0.000 0.360 99 F C 0.676 176.193 175.800 -0.471 0.000 1.147 99 F CA -1.188 56.328 58.000 -0.807 0.000 1.170 99 F CB -0.127 38.526 39.000 -0.578 0.000 1.339 99 F HN 0.365 nan 8.300 nan 0.000 0.552 100 L N 6.531 127.319 121.223 -0.726 0.000 3.739 100 L HA -0.300 4.111 4.340 0.118 0.000 0.442 100 L C 1.253 177.927 176.870 -0.325 0.000 1.241 100 L CA 0.822 55.307 54.840 -0.592 0.000 0.819 100 L CB -1.878 39.758 42.059 -0.705 0.000 1.679 100 L HN 1.058 nan 8.230 nan 0.000 0.889 101 G N -1.025 107.655 108.800 -0.200 0.000 2.184 101 G HA2 -0.312 3.719 3.960 0.118 0.000 0.264 101 G HA3 -0.312 3.719 3.960 0.118 0.000 0.264 101 G C 0.267 175.145 174.900 -0.038 0.000 0.975 101 G CA 0.769 45.824 45.100 -0.075 0.000 0.642 101 G HN 0.481 nan 8.290 nan 0.000 0.536 102 K N 1.509 121.879 120.400 -0.049 0.000 2.159 102 K HA 0.532 4.923 4.320 0.118 0.000 0.266 102 K C -2.455 174.228 176.600 0.139 0.000 0.975 102 K CA -2.106 54.201 56.287 0.033 0.000 0.865 102 K CB 2.129 34.638 32.500 0.015 0.000 1.087 102 K HN -0.008 nan 8.250 nan 0.000 0.446 103 P HA -0.058 nan 4.420 nan 0.000 0.275 103 P C -1.470 175.972 177.300 0.238 0.000 1.276 103 P CA 0.025 63.227 63.100 0.171 0.000 0.782 103 P CB 0.134 31.895 31.700 0.101 0.000 0.851 104 Y N 4.745 125.158 120.300 0.187 0.000 2.328 104 Y HA 0.449 5.069 4.550 0.117 0.000 0.337 104 Y C -0.378 175.596 175.900 0.122 0.000 1.008 104 Y CA -0.417 57.791 58.100 0.180 0.000 1.129 104 Y CB 1.479 40.129 38.460 0.317 0.000 1.185 104 Y HN 0.226 nan 8.280 nan 0.000 0.476 105 K N 5.035 125.122 120.400 -0.522 0.000 2.422 105 K HA 0.440 4.831 4.320 0.118 0.000 0.251 105 K C -1.476 174.716 176.600 -0.680 0.000 0.933 105 K CA -1.184 54.809 56.287 -0.490 0.000 0.798 105 K CB 1.962 34.347 32.500 -0.192 0.000 1.238 105 K HN 0.592 nan 8.250 nan 0.000 0.428 106 N N 0.868 119.272 118.700 -0.493 0.000 2.825 106 N HA 0.385 5.195 4.740 0.118 0.000 0.253 106 N C -1.645 173.761 175.510 -0.172 0.000 1.426 106 N CA -0.726 52.115 53.050 -0.348 0.000 0.851 106 N CB 1.940 40.187 38.487 -0.399 0.000 1.470 106 N HN 0.420 nan 8.380 nan 0.000 0.517 107 R N 0.514 120.932 120.500 -0.136 0.000 2.445 107 R HA 0.732 5.142 4.340 0.118 0.000 0.308 107 R C -0.979 175.231 176.300 -0.151 0.000 0.961 107 R CA -0.809 55.211 56.100 -0.133 0.000 0.862 107 R CB 1.558 31.811 30.300 -0.078 0.000 1.144 107 R HN 0.235 nan 8.270 nan 0.000 0.447 108 V N 1.119 120.820 119.914 -0.355 0.000 2.925 108 V HA 0.689 4.879 4.120 0.118 0.000 0.311 108 V C -0.789 175.088 176.094 -0.361 0.000 1.104 108 V CA -1.050 61.035 62.300 -0.359 0.000 0.954 108 V CB 2.074 33.555 31.823 -0.570 0.000 1.022 108 V HN 0.890 nan 8.190 nan 0.000 0.427 109 A N 3.042 125.845 122.820 -0.028 0.000 2.319 109 A HA 0.865 5.256 4.320 0.118 0.000 0.310 109 A C -1.009 176.707 177.584 0.221 0.000 1.152 109 A CA -0.549 51.530 52.037 0.070 0.000 0.783 109 A CB 1.517 20.517 19.000 -0.000 0.000 1.184 109 A HN 0.711 nan 8.150 nan 0.000 0.474 110 V N 1.948 121.997 119.914 0.224 0.000 2.417 110 V HA 0.622 4.813 4.120 0.118 0.000 0.291 110 V C 0.346 176.400 176.094 -0.066 0.000 1.024 110 V CA -0.371 61.948 62.300 0.031 0.000 0.861 110 V CB 1.755 33.537 31.823 -0.070 0.000 0.985 110 V HN 0.891 nan 8.190 nan 0.000 0.436 111 S N 4.955 120.639 115.700 -0.028 0.000 2.478 111 S HA 0.780 5.320 4.470 0.118 0.000 0.312 111 S C -1.189 173.567 174.600 0.260 0.000 1.094 111 S CA -0.417 57.816 58.200 0.056 0.000 1.081 111 S CB 0.365 63.659 63.200 0.157 0.000 1.007 111 S HN 0.355 nan 8.310 nan 0.000 0.475 112 F N 2.480 122.562 119.950 0.219 0.000 2.480 112 F HA 0.511 5.107 4.527 0.115 0.000 0.329 112 F C 0.281 176.204 175.800 0.205 0.000 1.091 112 F CA -1.644 56.525 58.000 0.281 0.000 0.972 112 F CB 1.455 40.669 39.000 0.356 0.000 1.150 112 F HN 0.417 nan 8.300 nan 0.000 0.467 113 D N 1.334 121.971 120.400 0.396 0.000 2.163 113 D HA 0.541 5.252 4.640 0.118 0.000 0.248 113 D C -0.684 175.760 176.300 0.239 0.000 1.035 113 D CA -0.135 54.019 54.000 0.257 0.000 0.872 113 D CB 2.206 43.118 40.800 0.187 0.000 1.183 113 D HN 0.088 nan 8.370 nan 0.000 0.445 114 V N 2.433 122.460 119.914 0.188 0.000 2.513 114 V HA 0.491 4.681 4.120 0.118 0.000 0.299 114 V C 0.070 176.233 176.094 0.116 0.000 1.035 114 V CA -0.769 61.624 62.300 0.154 0.000 0.889 114 V CB 1.772 33.689 31.823 0.156 0.000 0.988 114 V HN 0.385 nan 8.190 nan 0.000 0.440 115 R N 2.830 123.390 120.500 0.100 0.000 2.468 115 R HA 0.555 4.966 4.340 0.118 0.000 0.302 115 R C 0.719 177.060 176.300 0.068 0.000 1.041 115 R CA 0.608 56.756 56.100 0.080 0.000 0.899 115 R CB 1.132 31.479 30.300 0.078 0.000 1.167 115 R HN 1.054 nan 8.270 nan 0.000 0.483 116 G N 4.101 112.940 108.800 0.065 0.000 2.602 116 G HA2 -0.423 3.607 3.960 0.118 0.000 0.310 116 G HA3 -0.423 3.607 3.960 0.118 0.000 0.310 116 G C 0.194 175.132 174.900 0.064 0.000 1.183 116 G CA 0.704 45.839 45.100 0.059 0.000 0.979 116 G HN 0.780 nan 8.290 nan 0.000 0.545 117 D N 1.490 121.924 120.400 0.055 0.000 2.388 117 D HA 0.315 5.026 4.640 0.118 0.000 0.221 117 D C 0.729 177.058 176.300 0.048 0.000 1.133 117 D CA 0.494 54.529 54.000 0.058 0.000 0.831 117 D CB 0.206 41.037 40.800 0.051 0.000 0.962 117 D HN 0.672 nan 8.370 nan 0.000 0.502 118 K N -0.333 120.093 120.400 0.042 0.000 2.439 118 K HA 0.582 4.973 4.320 0.118 0.000 0.260 118 K C -0.761 175.856 176.600 0.028 0.000 1.032 118 K CA -0.962 55.331 56.287 0.011 0.000 0.882 118 K CB 2.286 34.782 32.500 -0.008 0.000 1.420 118 K HN -0.130 nan 8.250 nan 0.000 0.455 119 I N 1.449 122.003 120.570 -0.026 0.000 2.354 119 I HA 0.138 4.378 4.170 0.118 0.000 0.292 119 I C 0.819 177.039 176.117 0.171 0.000 0.989 119 I CA -0.586 60.732 61.300 0.031 0.000 1.188 119 I CB 1.155 39.058 38.000 -0.161 0.000 1.342 119 I HN 0.827 nan 8.210 nan 0.000 0.457 120 C N 1.625 121.078 119.300 0.256 0.000 3.230 120 C HA 0.470 5.000 4.460 0.118 0.000 0.300 120 C C 0.767 175.926 174.990 0.281 0.000 1.292 120 C CA -0.222 58.972 59.018 0.294 0.000 1.707 120 C CB -1.392 26.450 27.740 0.169 0.000 2.181 120 C HN 0.760 nan 8.230 nan 0.000 0.655 121 S N -0.824 115.053 115.700 0.294 0.000 2.565 121 S HA 0.678 5.218 4.470 0.118 0.000 0.269 121 S C -1.569 173.277 174.600 0.411 0.000 1.153 121 S CA -0.374 57.901 58.200 0.125 0.000 0.835 121 S CB 1.738 65.000 63.200 0.103 0.000 1.122 121 S HN 0.785 nan 8.310 nan 0.000 0.462 122 Y N 0.768 121.183 120.300 0.192 0.000 2.504 122 Y HA 0.759 5.376 4.550 0.112 0.000 0.344 122 Y C -1.256 174.853 175.900 0.349 0.000 1.023 122 Y CA -0.704 57.682 58.100 0.477 0.000 1.020 122 Y CB 1.803 40.687 38.460 0.707 0.000 1.282 122 Y HN 0.969 nan 8.280 nan 0.000 0.454 123 R N 4.129 124.714 120.500 0.142 0.000 2.538 123 R HA 0.338 4.749 4.340 0.118 0.000 0.292 123 R C -1.605 174.555 176.300 -0.234 0.000 1.008 123 R CA -0.918 55.188 56.100 0.010 0.000 0.896 123 R CB 2.339 32.617 30.300 -0.036 0.000 1.187 123 R HN 0.750 nan 8.270 nan 0.000 0.440 124 E N 2.785 122.873 120.200 -0.187 0.000 2.183 124 E HA 0.366 4.787 4.350 0.118 0.000 0.271 124 E C -1.386 174.981 176.600 -0.389 0.000 0.919 124 E CA -0.656 55.695 56.400 -0.082 0.000 0.781 124 E CB 1.061 30.984 29.700 0.372 0.000 1.140 124 E HN 0.424 nan 8.360 nan 0.000 0.402 125 Y N 2.353 122.630 120.300 -0.038 0.000 2.462 125 Y HA 0.410 5.033 4.550 0.123 0.000 0.346 125 Y C -0.750 175.200 175.900 0.083 0.000 0.976 125 Y CA -1.013 57.020 58.100 -0.111 0.000 1.044 125 Y CB 1.115 39.524 38.460 -0.084 0.000 1.230 125 Y HN 0.396 nan 8.280 nan 0.000 0.455 126 F N 0.932 120.945 119.950 0.106 0.000 2.408 126 F HA 0.521 5.100 4.527 0.087 0.000 0.344 126 F C 1.006 176.827 175.800 0.034 0.000 1.112 126 F CA -1.644 56.390 58.000 0.056 0.000 1.096 126 F CB 1.389 40.416 39.000 0.045 0.000 1.129 126 F HN 0.742 nan 8.300 nan 0.000 0.486 127 G N 0.409 109.313 108.800 0.174 0.000 3.079 127 G HA2 0.252 4.282 3.960 0.118 0.000 0.233 127 G HA3 0.252 4.282 3.960 0.118 0.000 0.233 127 G C 0.378 175.295 174.900 0.028 0.000 1.062 127 G CA 0.288 45.427 45.100 0.066 0.000 0.809 127 G HN 0.606 nan 8.290 nan 0.000 0.535 128 S N -0.392 115.316 115.700 0.014 0.000 3.132 128 S HA 0.416 4.956 4.470 0.118 0.000 0.322 128 S C -0.511 174.074 174.600 -0.026 0.000 1.124 128 S CA 0.280 58.468 58.200 -0.021 0.000 0.906 128 S CB 1.311 64.471 63.200 -0.065 0.000 1.349 128 S HN 0.112 nan 8.310 nan 0.000 0.686 129 D N -0.741 119.628 120.400 -0.051 0.000 2.431 129 D HA 0.295 5.006 4.640 0.118 0.000 0.213 129 D C 1.072 177.340 176.300 -0.053 0.000 1.130 129 D CA 0.754 54.737 54.000 -0.029 0.000 0.834 129 D CB -0.164 40.634 40.800 -0.003 0.000 0.985 129 D HN 0.994 nan 8.370 nan 0.000 0.504 130 G N 0.971 109.683 108.800 -0.146 0.000 2.184 130 G HA2 -0.381 3.650 3.960 0.118 0.000 0.264 130 G HA3 -0.381 3.650 3.960 0.118 0.000 0.264 130 G C 1.017 175.812 174.900 -0.176 0.000 0.975 130 G CA 0.650 45.620 45.100 -0.216 0.000 0.642 130 G HN 0.470 nan 8.290 nan 0.000 0.536 131 K N -0.302 120.034 120.400 -0.107 0.000 2.412 131 K HA 0.360 4.751 4.320 0.118 0.000 0.202 131 K C 0.684 177.245 176.600 -0.066 0.000 1.102 131 K CA 0.861 57.119 56.287 -0.047 0.000 1.027 131 K CB 0.900 33.398 32.500 -0.002 0.000 0.931 131 K HN 0.734 nan 8.250 nan 0.000 0.557 132 S N 0.835 116.474 115.700 -0.102 0.000 2.567 132 S HA 0.482 5.023 4.470 0.118 0.000 0.270 132 S C -1.488 173.055 174.600 -0.095 0.000 1.152 132 S CA -1.104 57.050 58.200 -0.076 0.000 0.835 132 S CB 1.659 64.835 63.200 -0.041 0.000 1.115 132 S HN 0.219 nan 8.310 nan 0.000 0.459 133 N N 0.000 118.660 118.700 -0.066 0.000 1.763 133 N HA 0.000 4.811 4.740 0.118 0.000 0.220 133 N CA 0.000 53.016 53.050 -0.057 0.000 0.885 133 N CB 0.000 38.445 38.487 -0.069 0.000 1.341 133 N HN 0.000 nan 8.380 nan 0.000 0.667