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 1kop_1_A DATA FIRST_RESID 4 DATA SEQUENCE HTHWGYTGHD SPESWGNLSE EFRLcSTGKN QSPVNITETV SGKLPAIKVN DATA SEQUENCE YKPSMVDVEN NGHTIQVNYP EGGNTLTVNG RTYTLKQFHF HVPSENQIKG DATA SEQUENCE RTFPMEAHFV HLDENKQPLV LAVLYEAGKT NGRLSSIWNV MPMTAGKVKL DATA SEQUENCE NQPFDASTLL PKRLKYYRFA GSLTTPPcTE GVSWLVLKTY DHIDQAQAEK DATA SEQUENCE FTRAVGSENN RPVQPLNARV VIE 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.429 175.328 0.169 0.000 0.993 4 H CA 0.000 56.133 56.048 0.142 0.000 1.023 4 H CB 0.000 29.906 29.762 0.239 0.000 1.292 5 T N -0.755 114.051 114.554 0.419 0.000 2.928 5 T HA 0.041 4.392 4.350 0.002 0.000 0.305 5 T C 0.328 175.400 174.700 0.619 0.000 1.035 5 T CA -0.388 61.921 62.100 0.349 0.000 1.145 5 T CB 0.190 69.125 68.868 0.112 0.000 0.963 5 T HN 0.750 nan 8.240 nan 0.000 0.545 6 H N 4.360 123.627 119.070 0.328 0.000 2.928 6 H HA 0.205 4.762 4.556 0.002 0.000 0.338 6 H C -0.267 175.301 175.328 0.399 0.000 1.047 6 H CA 0.151 56.358 56.048 0.265 0.000 1.435 6 H CB 0.365 30.201 29.762 0.122 0.000 1.428 6 H HN 0.843 nan 8.280 nan 0.000 0.590 7 W N 3.273 124.424 121.300 -0.249 0.000 3.137 7 W HA 0.539 5.199 4.660 0.001 0.000 0.324 7 W C -1.310 175.099 176.519 -0.184 0.000 1.253 7 W CA -0.790 56.489 57.345 -0.108 0.000 1.183 7 W CB 0.729 29.967 29.460 -0.370 0.000 1.424 7 W HN 0.789 nan 8.180 nan 0.000 0.566 8 G N 0.240 109.257 108.800 0.362 0.000 2.772 8 G HA2 0.480 4.441 3.960 0.002 0.000 0.284 8 G HA3 0.480 4.441 3.960 0.002 0.000 0.284 8 G C -1.813 173.206 174.900 0.198 0.000 1.217 8 G CA -0.490 44.726 45.100 0.194 0.000 0.831 8 G HN 0.473 nan 8.290 nan 0.000 0.523 9 Y N 0.183 120.725 120.300 0.402 0.000 2.453 9 Y HA 0.343 4.894 4.550 0.001 0.000 0.247 9 Y C 1.429 177.441 175.900 0.187 0.000 1.124 9 Y CA 0.432 58.720 58.100 0.314 0.000 1.243 9 Y CB 1.181 39.817 38.460 0.293 0.000 1.213 9 Y HN 0.603 nan 8.280 nan 0.000 0.523 10 T N -2.602 112.121 114.554 0.281 0.000 2.916 10 T HA 0.748 5.099 4.350 0.002 0.000 0.292 10 T C 0.578 175.355 174.700 0.129 0.000 1.064 10 T CA -0.299 61.905 62.100 0.174 0.000 1.011 10 T CB 1.924 70.875 68.868 0.139 0.000 1.152 10 T HN 0.517 nan 8.240 nan 0.000 0.510 11 G N 1.223 110.057 108.800 0.058 0.000 2.562 11 G HA2 -0.228 3.733 3.960 0.002 0.000 0.250 11 G HA3 -0.228 3.733 3.960 0.002 0.000 0.250 11 G C 0.336 175.274 174.900 0.063 0.000 1.269 11 G CA 0.398 45.469 45.100 -0.049 0.000 0.919 11 G HN 1.019 nan 8.290 nan 0.000 0.574 12 H N 1.090 120.227 119.070 0.112 0.000 2.547 12 H HA 0.122 4.679 4.556 0.002 0.000 0.272 12 H C 1.396 176.825 175.328 0.169 0.000 0.989 12 H CA 1.308 57.425 56.048 0.114 0.000 1.214 12 H CB 0.177 29.996 29.762 0.094 0.000 1.389 12 H HN 0.454 nan 8.280 nan 0.000 0.577 13 D N 0.763 121.355 120.400 0.320 0.000 2.388 13 D HA 0.017 4.658 4.640 0.002 0.000 0.221 13 D C 0.674 177.221 176.300 0.411 0.000 1.133 13 D CA 0.026 54.269 54.000 0.405 0.000 0.831 13 D CB 0.315 41.415 40.800 0.501 0.000 0.962 13 D HN 0.248 nan 8.370 nan 0.000 0.502 14 S N 0.592 116.430 115.700 0.230 0.000 2.580 14 S HA 0.090 4.561 4.470 0.002 0.000 0.266 14 S C -1.602 172.798 174.600 -0.333 0.000 1.354 14 S CA -0.817 57.424 58.200 0.067 0.000 1.008 14 S CB 1.251 64.476 63.200 0.041 0.000 0.898 14 S HN -0.207 nan 8.310 nan 0.000 0.555 15 P HA -0.215 nan 4.420 nan 0.000 0.217 15 P C 1.404 178.144 177.300 -0.933 0.000 1.148 15 P CA 1.913 63.948 63.100 -1.775 0.000 0.834 15 P CB -0.196 30.797 31.700 -1.178 0.000 0.783 16 E N -1.291 118.649 120.200 -0.434 0.000 2.268 16 E HA -0.076 4.275 4.350 0.002 0.000 0.195 16 E C 1.128 177.663 176.600 -0.108 0.000 0.995 16 E CA 1.173 57.445 56.400 -0.212 0.000 0.836 16 E CB -0.629 29.005 29.700 -0.110 0.000 0.763 16 E HN 0.119 nan 8.360 nan 0.000 0.491 17 S N -0.341 115.317 115.700 -0.070 0.000 2.539 17 S HA 0.057 4.528 4.470 0.002 0.000 0.221 17 S C 0.626 175.375 174.600 0.248 0.000 0.987 17 S CA -0.545 57.710 58.200 0.091 0.000 0.929 17 S CB -0.090 63.193 63.200 0.139 0.000 0.832 17 S HN 0.348 nan 8.310 nan 0.000 0.492 18 W N 2.433 123.765 121.300 0.053 0.000 2.304 18 W HA -0.074 4.587 4.660 0.003 0.000 0.315 18 W C 2.387 178.989 176.519 0.139 0.000 1.233 18 W CA 1.046 58.422 57.345 0.051 0.000 1.261 18 W CB -1.476 27.892 29.460 -0.154 0.000 1.150 18 W HN 0.416 nan 8.180 nan 0.000 0.494 19 G N -0.447 108.539 108.800 0.310 0.000 2.498 19 G HA2 -0.265 3.696 3.960 0.002 0.000 0.219 19 G HA3 -0.265 3.696 3.960 0.002 0.000 0.219 19 G C 1.139 176.143 174.900 0.172 0.000 1.119 19 G CA 1.089 46.320 45.100 0.217 0.000 0.766 19 G HN 0.400 nan 8.290 nan 0.000 0.552 20 N N -0.598 118.208 118.700 0.176 0.000 2.236 20 N HA 0.242 4.983 4.740 0.002 0.000 0.196 20 N C 1.769 177.357 175.510 0.129 0.000 1.114 20 N CA -0.246 52.877 53.050 0.123 0.000 0.859 20 N CB 0.307 38.854 38.487 0.100 0.000 0.982 20 N HN 0.200 nan 8.380 nan 0.000 0.493 21 L N -0.177 121.166 121.223 0.199 0.000 2.131 21 L HA 0.100 4.441 4.340 0.002 0.000 0.206 21 L C 0.498 177.360 176.870 -0.014 0.000 1.087 21 L CA 0.443 55.389 54.840 0.175 0.000 0.767 21 L CB -0.215 42.065 42.059 0.370 0.000 0.917 21 L HN 0.161 nan 8.230 nan 0.000 0.441 22 S N -2.225 113.383 115.700 -0.154 0.000 2.547 22 S HA 0.134 4.605 4.470 0.002 0.000 0.270 22 S C 0.312 174.781 174.600 -0.218 0.000 1.150 22 S CA -0.655 57.359 58.200 -0.311 0.000 0.850 22 S CB 1.533 64.326 63.200 -0.680 0.000 1.118 22 S HN 0.312 nan 8.310 nan 0.000 0.461 23 E N 1.164 121.277 120.200 -0.145 0.000 2.204 23 E HA -0.251 4.100 4.350 0.002 0.000 0.195 23 E C 1.329 177.896 176.600 -0.056 0.000 0.990 23 E CA 1.478 57.837 56.400 -0.068 0.000 0.821 23 E CB -0.506 29.166 29.700 -0.047 0.000 0.750 23 E HN 0.907 nan 8.360 nan 0.000 0.477 24 E N 0.187 120.308 120.200 -0.133 0.000 2.347 24 E HA -0.124 4.227 4.350 0.002 0.000 0.196 24 E C 1.007 177.706 176.600 0.165 0.000 1.008 24 E CA 0.453 56.832 56.400 -0.036 0.000 0.852 24 E CB -0.190 29.462 29.700 -0.080 0.000 0.783 24 E HN 0.249 nan 8.360 nan 0.000 0.505 25 F N 0.896 120.809 119.950 -0.062 0.000 2.765 25 F HA 0.325 4.853 4.527 0.001 0.000 0.302 25 F C 1.910 177.693 175.800 -0.028 0.000 1.111 25 F CA -0.640 57.307 58.000 -0.089 0.000 1.359 25 F CB -0.178 38.755 39.000 -0.111 0.000 1.097 25 F HN -0.031 nan 8.300 nan 0.000 0.577 26 R N 0.937 121.531 120.500 0.157 0.000 2.139 26 R HA -0.188 4.153 4.340 0.002 0.000 0.243 26 R C 2.011 178.362 176.300 0.084 0.000 1.145 26 R CA 1.033 57.194 56.100 0.102 0.000 0.976 26 R CB -1.017 29.319 30.300 0.060 0.000 0.866 26 R HN 0.265 nan 8.270 nan 0.000 0.449 27 L N -0.421 120.846 121.223 0.073 0.000 2.275 27 L HA -0.137 4.204 4.340 0.002 0.000 0.215 27 L C 1.749 178.652 176.870 0.054 0.000 1.119 27 L CA 1.319 56.190 54.840 0.052 0.000 0.790 27 L CB -0.445 41.638 42.059 0.040 0.000 0.919 27 L HN 0.270 nan 8.230 nan 0.000 0.443 28 c N -1.258 117.385 118.600 0.072 0.000 2.422 28 c HA -0.112 4.459 4.570 0.002 0.000 0.279 28 c C 2.858 176.995 174.090 0.078 0.000 1.305 28 c CA 1.100 57.487 56.329 0.096 0.000 1.757 28 c CB -1.290 41.325 42.510 0.175 0.000 1.962 28 c HN 0.782 nan 8.230 nan 0.000 0.499 29 S N -0.326 115.417 115.700 0.072 0.000 2.497 29 S HA -0.050 4.421 4.470 0.002 0.000 0.221 29 S C 1.502 176.121 174.600 0.031 0.000 1.037 29 S CA 1.055 59.282 58.200 0.044 0.000 0.920 29 S CB -0.667 62.565 63.200 0.052 0.000 0.800 29 S HN 0.683 nan 8.310 nan 0.000 0.505 30 T N -0.813 113.763 114.554 0.036 0.000 3.022 30 T HA 0.356 4.707 4.350 0.002 0.000 0.250 30 T C 1.064 175.778 174.700 0.024 0.000 1.060 30 T CA 0.277 62.393 62.100 0.027 0.000 1.013 30 T CB -0.413 68.472 68.868 0.029 0.000 0.982 30 T HN 0.412 nan 8.240 nan 0.000 0.508 31 G N 1.176 109.993 108.800 0.028 0.000 2.432 31 G HA2 0.360 4.321 3.960 0.002 0.000 0.239 31 G HA3 0.360 4.321 3.960 0.002 0.000 0.239 31 G C 0.525 175.436 174.900 0.020 0.000 1.291 31 G CA -0.618 44.499 45.100 0.027 0.000 0.863 31 G HN 0.159 nan 8.290 nan 0.000 0.560 32 K N 0.722 121.135 120.400 0.021 0.000 2.358 32 K HA 0.060 4.381 4.320 0.002 0.000 0.200 32 K C 0.253 176.863 176.600 0.017 0.000 1.030 32 K CA 0.079 56.375 56.287 0.014 0.000 1.097 32 K CB 0.626 33.135 32.500 0.014 0.000 0.862 32 K HN 0.528 nan 8.250 nan 0.000 0.534 33 N N 1.264 119.982 118.700 0.030 0.000 2.642 33 N HA 0.078 4.819 4.740 0.002 0.000 0.308 33 N C -0.759 174.782 175.510 0.052 0.000 1.914 33 N CA -0.218 52.860 53.050 0.046 0.000 0.893 33 N CB 0.873 39.400 38.487 0.067 0.000 1.322 33 N HN -0.117 nan 8.380 nan 0.000 0.490 34 Q N 0.160 119.972 119.800 0.021 0.000 2.260 34 Q HA 0.473 4.814 4.340 0.002 0.000 0.242 34 Q C -0.228 175.751 176.000 -0.035 0.000 0.932 34 Q CA 0.003 55.814 55.803 0.013 0.000 0.891 34 Q CB 1.698 30.439 28.738 0.005 0.000 1.222 34 Q HN 0.203 nan 8.270 nan 0.000 0.453 35 S N 1.901 117.569 115.700 -0.054 0.000 2.607 35 S HA 0.646 5.117 4.470 0.002 0.000 0.303 35 S C -2.294 172.235 174.600 -0.118 0.000 1.086 35 S CA -1.133 56.946 58.200 -0.201 0.000 0.995 35 S CB 1.906 64.828 63.200 -0.464 0.000 1.084 35 S HN 0.446 nan 8.310 nan 0.000 0.507 36 P HA 0.508 nan 4.420 nan 0.000 0.282 36 P C -0.991 176.171 177.300 -0.230 0.000 1.287 36 P CA -0.434 62.512 63.100 -0.257 0.000 0.792 36 P CB 0.623 32.237 31.700 -0.143 0.000 1.163 37 V N -3.912 115.831 119.914 -0.286 0.000 3.159 37 V HA 0.624 4.745 4.120 0.002 0.000 0.308 37 V C -0.804 175.139 176.094 -0.252 0.000 1.190 37 V CA -1.086 61.030 62.300 -0.307 0.000 1.037 37 V CB 1.649 33.163 31.823 -0.514 0.000 1.060 37 V HN 0.508 nan 8.190 nan 0.000 0.437 38 N N 1.561 120.134 118.700 -0.213 0.000 2.485 38 N HA 0.436 5.177 4.740 0.002 0.000 0.243 38 N C -0.614 174.771 175.510 -0.209 0.000 0.987 38 N CA -0.617 52.337 53.050 -0.160 0.000 0.940 38 N CB 0.395 38.817 38.487 -0.107 0.000 1.122 38 N HN 0.791 nan 8.380 nan 0.000 0.509 39 I N 3.434 123.860 120.570 -0.240 0.000 2.389 39 I HA 0.029 4.200 4.170 0.002 0.000 0.295 39 I C 1.422 177.422 176.117 -0.195 0.000 1.117 39 I CA -0.011 61.114 61.300 -0.291 0.000 1.317 39 I CB 0.250 37.982 38.000 -0.448 0.000 1.431 39 I HN 0.655 nan 8.210 nan 0.000 0.521 40 T N 1.978 116.442 114.554 -0.148 0.000 3.286 40 T HA 0.128 4.479 4.350 0.002 0.000 0.237 40 T C 0.502 175.163 174.700 -0.065 0.000 0.969 40 T CA -0.342 61.705 62.100 -0.088 0.000 1.298 40 T CB -0.100 68.726 68.868 -0.070 0.000 1.053 40 T HN 0.570 nan 8.240 nan 0.000 0.402 41 E N 2.170 122.332 120.200 -0.063 0.000 2.231 41 E HA 0.566 4.917 4.350 0.002 0.000 0.277 41 E C -0.634 175.948 176.600 -0.031 0.000 0.999 41 E CA -0.953 55.426 56.400 -0.035 0.000 0.827 41 E CB 1.516 31.199 29.700 -0.029 0.000 1.101 41 E HN 0.543 nan 8.360 nan 0.000 0.393 42 T N -1.379 113.177 114.554 0.005 0.000 2.864 42 T HA 0.490 4.841 4.350 0.002 0.000 0.299 42 T C -0.728 173.993 174.700 0.035 0.000 1.166 42 T CA -0.894 61.226 62.100 0.032 0.000 1.007 42 T CB 1.417 70.341 68.868 0.094 0.000 1.219 42 T HN 0.280 nan 8.240 nan 0.000 0.506 43 V N 1.984 121.922 119.914 0.041 0.000 2.417 43 V HA 0.587 4.708 4.120 0.002 0.000 0.291 43 V C 0.537 176.646 176.094 0.026 0.000 1.024 43 V CA -0.731 61.586 62.300 0.028 0.000 0.861 43 V CB 1.543 33.381 31.823 0.025 0.000 0.985 43 V HN 1.113 nan 8.190 nan 0.000 0.436 44 S N 3.984 119.691 115.700 0.013 0.000 2.488 44 S HA 0.629 5.100 4.470 0.002 0.000 0.278 44 S C 0.243 174.834 174.600 -0.013 0.000 1.259 44 S CA 0.245 58.443 58.200 -0.003 0.000 1.061 44 S CB 0.023 63.219 63.200 -0.007 0.000 0.910 44 S HN 1.107 nan 8.310 nan 0.000 0.491 45 G N 3.414 112.196 108.800 -0.031 0.000 2.694 45 G HA2 0.468 4.429 3.960 0.002 0.000 0.290 45 G HA3 0.468 4.429 3.960 0.002 0.000 0.290 45 G C -1.596 173.270 174.900 -0.058 0.000 1.386 45 G CA -0.946 44.133 45.100 -0.034 0.000 0.872 45 G HN 0.641 nan 8.290 nan 0.000 0.475 46 K N 1.311 121.685 120.400 -0.044 0.000 2.150 46 K HA 0.289 4.610 4.320 0.002 0.000 0.261 46 K C -0.176 176.392 176.600 -0.053 0.000 1.127 46 K CA -0.123 56.134 56.287 -0.050 0.000 0.989 46 K CB 0.611 33.093 32.500 -0.030 0.000 1.475 46 K HN 0.203 nan 8.250 nan 0.000 0.391 47 L N 4.431 125.593 121.223 -0.102 0.000 2.371 47 L HA 0.263 4.604 4.340 0.002 0.000 0.272 47 L C -1.360 175.495 176.870 -0.025 0.000 1.124 47 L CA -1.914 52.865 54.840 -0.102 0.000 0.816 47 L CB 0.201 42.057 42.059 -0.337 0.000 1.129 47 L HN 0.400 nan 8.230 nan 0.000 0.448 48 P HA 0.183 nan 4.420 nan 0.000 0.275 48 P C -0.800 176.581 177.300 0.134 0.000 1.228 48 P CA -0.517 62.629 63.100 0.076 0.000 0.786 48 P CB 1.015 32.759 31.700 0.074 0.000 0.927 49 A N 3.228 126.089 122.820 0.069 0.000 2.445 49 A HA 0.335 4.656 4.320 0.002 0.000 0.242 49 A C 0.482 178.076 177.584 0.017 0.000 1.075 49 A CA -0.446 51.628 52.037 0.061 0.000 0.777 49 A CB -0.285 18.719 19.000 0.007 0.000 1.013 49 A HN 0.543 nan 8.150 nan 0.000 0.493 50 I N 1.437 121.989 120.570 -0.029 0.000 2.353 50 I HA 0.290 4.461 4.170 0.002 0.000 0.293 50 I C 0.445 176.475 176.117 -0.145 0.000 0.992 50 I CA -0.180 61.028 61.300 -0.153 0.000 1.268 50 I CB 1.430 39.261 38.000 -0.282 0.000 1.387 50 I HN 0.662 nan 8.210 nan 0.000 0.478 51 K N 7.118 127.427 120.400 -0.151 0.000 2.394 51 K HA 0.525 4.846 4.320 0.002 0.000 0.260 51 K C -1.097 175.383 176.600 -0.199 0.000 0.967 51 K CA -0.584 55.617 56.287 -0.144 0.000 0.855 51 K CB 1.572 34.016 32.500 -0.092 0.000 1.101 51 K HN 0.511 nan 8.250 nan 0.000 0.433 52 V N 1.530 121.285 119.914 -0.266 0.000 2.483 52 V HA 0.550 4.671 4.120 0.002 0.000 0.295 52 V C -0.708 175.208 176.094 -0.297 0.000 1.035 52 V CA -0.726 61.326 62.300 -0.413 0.000 0.896 52 V CB 1.507 32.903 31.823 -0.712 0.000 0.986 52 V HN 0.808 nan 8.190 nan 0.000 0.447 53 N N 3.735 122.312 118.700 -0.205 0.000 2.790 53 N HA 0.350 5.091 4.740 0.002 0.000 0.256 53 N C -1.485 174.128 175.510 0.172 0.000 1.409 53 N CA -0.291 52.743 53.050 -0.027 0.000 0.799 53 N CB 0.348 38.842 38.487 0.012 0.000 1.170 53 N HN 0.740 nan 8.380 nan 0.000 0.507 54 Y N 1.104 121.404 120.300 0.001 0.000 2.403 54 Y HA 0.501 5.053 4.550 0.003 0.000 0.323 54 Y C 0.743 176.668 175.900 0.043 0.000 1.226 54 Y CA -0.998 57.121 58.100 0.032 0.000 1.235 54 Y CB 1.203 39.675 38.460 0.021 0.000 1.248 54 Y HN 0.296 nan 8.280 nan 0.000 0.489 55 K N 0.728 121.271 120.400 0.238 0.000 2.556 55 K HA 0.526 4.847 4.320 0.002 0.000 0.274 55 K C -3.429 173.258 176.600 0.144 0.000 0.966 55 K CA -2.201 54.176 56.287 0.150 0.000 0.865 55 K CB 2.320 34.894 32.500 0.123 0.000 1.444 55 K HN 0.118 nan 8.250 nan 0.000 0.433 56 P HA 0.002 nan 4.420 nan 0.000 0.262 56 P C -0.868 176.497 177.300 0.108 0.000 1.199 56 P CA 0.189 63.334 63.100 0.076 0.000 0.763 56 P CB 0.708 32.431 31.700 0.039 0.000 0.790 57 S N 3.342 119.124 115.700 0.136 0.000 2.632 57 S HA 0.577 5.048 4.470 0.002 0.000 0.289 57 S C -0.076 174.535 174.600 0.019 0.000 1.115 57 S CA -0.859 57.399 58.200 0.096 0.000 0.889 57 S CB 1.179 64.477 63.200 0.164 0.000 1.116 57 S HN 0.289 nan 8.310 nan 0.000 0.486 58 M N 3.140 122.731 119.600 -0.015 0.000 2.108 58 M HA 0.368 4.849 4.480 0.002 0.000 0.347 58 M C -0.227 175.985 176.300 -0.147 0.000 1.326 58 M CA -0.387 54.886 55.300 -0.046 0.000 1.126 58 M CB -0.221 32.366 32.600 -0.021 0.000 1.606 58 M HN 0.629 nan 8.290 nan 0.000 0.462 59 V N 1.363 121.164 119.914 -0.187 0.000 3.126 59 V HA 0.952 5.073 4.120 0.002 0.000 0.314 59 V C -1.093 174.883 176.094 -0.198 0.000 1.138 59 V CA -1.137 60.980 62.300 -0.306 0.000 1.034 59 V CB 2.534 34.038 31.823 -0.531 0.000 1.075 59 V HN 0.820 nan 8.190 nan 0.000 0.442 60 D N -0.131 120.146 120.400 -0.206 0.000 2.619 60 D HA 0.628 5.270 4.640 0.002 0.000 0.241 60 D C -0.849 175.345 176.300 -0.177 0.000 1.087 60 D CA -0.731 53.178 54.000 -0.151 0.000 0.851 60 D CB 2.098 42.833 40.800 -0.109 0.000 1.474 60 D HN 0.498 nan 8.370 nan 0.000 0.478 61 V N 1.066 120.889 119.914 -0.151 0.000 2.439 61 V HA 0.465 4.586 4.120 0.002 0.000 0.282 61 V C 0.038 176.054 176.094 -0.130 0.000 1.039 61 V CA -0.478 61.728 62.300 -0.156 0.000 0.913 61 V CB 1.049 32.789 31.823 -0.138 0.000 0.983 61 V HN 0.716 nan 8.190 nan 0.000 0.460 62 E N 3.934 124.058 120.200 -0.127 0.000 2.293 62 E HA 0.364 4.715 4.350 0.002 0.000 0.270 62 E C -1.198 175.329 176.600 -0.121 0.000 0.879 62 E CA -0.823 55.510 56.400 -0.113 0.000 0.756 62 E CB 1.828 31.472 29.700 -0.093 0.000 1.208 62 E HN 0.629 nan 8.360 nan 0.000 0.428 63 N N 3.132 121.750 118.700 -0.136 0.000 2.558 63 N HA 0.100 4.841 4.740 0.002 0.000 0.242 63 N C -0.757 174.660 175.510 -0.155 0.000 0.979 63 N CA -0.385 52.564 53.050 -0.169 0.000 0.931 63 N CB 0.702 39.070 38.487 -0.198 0.000 1.122 63 N HN 0.574 nan 8.380 nan 0.000 0.508 64 N N 2.747 121.361 118.700 -0.142 0.000 2.276 64 N HA 0.172 4.913 4.740 0.002 0.000 0.212 64 N C 1.071 176.395 175.510 -0.310 0.000 1.127 64 N CA 0.270 53.234 53.050 -0.143 0.000 0.834 64 N CB 0.099 38.569 38.487 -0.029 0.000 1.014 64 N HN 0.625 nan 8.380 nan 0.000 0.491 65 G N -0.059 108.536 108.800 -0.340 0.000 2.234 65 G HA2 -0.329 3.632 3.960 0.002 0.000 0.260 65 G HA3 -0.329 3.632 3.960 0.002 0.000 0.260 65 G C 0.688 175.242 174.900 -0.577 0.000 0.987 65 G CA 0.655 45.466 45.100 -0.482 0.000 0.625 65 G HN 0.560 nan 8.290 nan 0.000 0.532 66 H N -0.786 118.201 119.070 -0.140 0.000 3.017 66 H HA 0.364 4.921 4.556 0.001 0.000 0.255 66 H C 1.204 176.553 175.328 0.036 0.000 0.990 66 H CA 1.445 57.475 56.048 -0.030 0.000 1.205 66 H CB 1.273 31.010 29.762 -0.041 0.000 1.460 66 H HN 0.541 nan 8.280 nan 0.000 0.478 67 T N 0.039 114.615 114.554 0.036 0.000 2.663 67 T HA 0.310 4.661 4.350 0.002 0.000 0.305 67 T C -1.843 172.834 174.700 -0.038 0.000 1.660 67 T CA -0.650 61.479 62.100 0.049 0.000 0.976 67 T CB 0.745 69.685 68.868 0.120 0.000 1.705 67 T HN -0.112 nan 8.240 nan 0.000 0.494 68 I N 3.105 123.743 120.570 0.113 0.000 2.330 68 I HA 0.459 4.630 4.170 0.002 0.000 0.289 68 I C 0.182 176.407 176.117 0.179 0.000 1.001 68 I CA -0.288 61.044 61.300 0.053 0.000 1.193 68 I CB 1.066 39.065 38.000 -0.003 0.000 1.345 68 I HN 0.676 nan 8.210 nan 0.000 0.461 69 Q N 5.239 125.049 119.800 0.017 0.000 2.342 69 Q HA 0.593 4.934 4.340 0.002 0.000 0.267 69 Q C -1.653 174.229 176.000 -0.198 0.000 1.038 69 Q CA -0.609 55.165 55.803 -0.049 0.000 0.832 69 Q CB 2.635 31.350 28.738 -0.038 0.000 1.323 69 Q HN 0.452 nan 8.270 nan 0.000 0.448 70 V N 4.680 124.329 119.914 -0.442 0.000 2.328 70 V HA 0.337 4.459 4.120 0.002 0.000 0.278 70 V C -0.455 175.400 176.094 -0.399 0.000 1.021 70 V CA -0.858 61.083 62.300 -0.598 0.000 0.838 70 V CB 1.182 32.251 31.823 -1.256 0.000 0.999 70 V HN 0.747 nan 8.190 nan 0.000 0.447 71 N N 3.510 122.066 118.700 -0.239 0.000 2.473 71 N HA 0.405 5.146 4.740 0.002 0.000 0.291 71 N C -1.176 174.274 175.510 -0.100 0.000 1.083 71 N CA -0.335 52.662 53.050 -0.087 0.000 0.951 71 N CB 1.723 40.167 38.487 -0.072 0.000 1.164 71 N HN 0.500 nan 8.380 nan 0.000 0.480 72 Y N 1.360 121.613 120.300 -0.079 0.000 2.478 72 Y HA 0.307 4.858 4.550 0.002 0.000 0.329 72 Y C -1.322 174.566 175.900 -0.020 0.000 0.967 72 Y CA -1.849 56.230 58.100 -0.035 0.000 1.255 72 Y CB 1.316 39.764 38.460 -0.021 0.000 1.103 72 Y HN 0.480 nan 8.280 nan 0.000 0.497 73 P HA -0.125 nan 4.420 nan 0.000 0.220 73 P C -0.033 177.306 177.300 0.064 0.000 1.148 73 P CA 1.108 64.233 63.100 0.041 0.000 0.803 73 P CB 0.622 32.325 31.700 0.004 0.000 0.782 74 E N -1.028 119.229 120.200 0.095 0.000 2.312 74 E HA 0.509 4.860 4.350 0.002 0.000 0.267 74 E C 0.226 176.901 176.600 0.125 0.000 0.894 74 E CA -1.005 55.450 56.400 0.092 0.000 0.773 74 E CB 1.464 31.208 29.700 0.074 0.000 1.241 74 E HN -0.067 nan 8.360 nan 0.000 0.432 75 G N 0.197 109.051 108.800 0.090 0.000 2.489 75 G HA2 0.437 4.398 3.960 0.002 0.000 0.271 75 G HA3 0.437 4.398 3.960 0.002 0.000 0.271 75 G C 0.715 175.674 174.900 0.098 0.000 1.427 75 G CA 0.163 45.314 45.100 0.084 0.000 1.057 75 G HN 0.982 nan 8.290 nan 0.000 0.532 76 G N -1.521 107.331 108.800 0.087 0.000 2.307 76 G HA2 -0.231 3.730 3.960 0.002 0.000 0.210 76 G HA3 -0.231 3.730 3.960 0.002 0.000 0.210 76 G C 0.352 175.324 174.900 0.120 0.000 1.005 76 G CA 0.115 45.273 45.100 0.097 0.000 0.634 76 G HN 0.691 nan 8.290 nan 0.000 0.496 77 N N 2.313 121.079 118.700 0.110 0.000 2.439 77 N HA 0.477 5.218 4.740 0.002 0.000 0.249 77 N C -0.136 175.508 175.510 0.222 0.000 1.003 77 N CA 0.837 53.974 53.050 0.145 0.000 0.942 77 N CB 1.492 39.889 38.487 -0.150 0.000 1.115 77 N HN 0.627 nan 8.380 nan 0.000 0.505 78 T N -0.493 114.248 114.554 0.313 0.000 2.916 78 T HA 0.633 4.984 4.350 0.002 0.000 0.292 78 T C -0.422 174.391 174.700 0.188 0.000 1.055 78 T CA -0.872 61.382 62.100 0.256 0.000 1.009 78 T CB 2.008 70.953 68.868 0.128 0.000 1.118 78 T HN 0.294 nan 8.240 nan 0.000 0.497 79 L N 1.296 122.589 121.223 0.117 0.000 2.376 79 L HA 0.679 5.020 4.340 0.002 0.000 0.275 79 L C -1.028 175.836 176.870 -0.010 0.000 0.987 79 L CA -0.341 54.447 54.840 -0.086 0.000 0.828 79 L CB 2.033 43.877 42.059 -0.359 0.000 1.249 79 L HN 0.910 nan 8.230 nan 0.000 0.409 80 T N 4.209 118.732 114.554 -0.051 0.000 2.792 80 T HA 0.547 4.898 4.350 0.002 0.000 0.280 80 T C -1.152 173.529 174.700 -0.031 0.000 0.990 80 T CA -0.380 61.717 62.100 -0.005 0.000 0.960 80 T CB 1.755 70.609 68.868 -0.023 0.000 0.939 80 T HN 0.376 nan 8.240 nan 0.000 0.439 81 V N 5.028 124.958 119.914 0.026 0.000 2.655 81 V HA 0.523 4.644 4.120 0.002 0.000 0.301 81 V C -0.002 176.119 176.094 0.045 0.000 1.082 81 V CA -0.592 61.707 62.300 -0.001 0.000 0.899 81 V CB 1.349 33.120 31.823 -0.086 0.000 1.014 81 V HN 1.079 nan 8.190 nan 0.000 0.429 82 N N 4.478 123.194 118.700 0.027 0.000 2.740 82 N HA -0.195 4.546 4.740 0.002 0.000 0.248 82 N C 1.048 176.569 175.510 0.019 0.000 1.062 82 N CA 1.253 54.321 53.050 0.029 0.000 0.704 82 N CB -0.814 37.700 38.487 0.045 0.000 0.968 82 N HN 1.988 nan 8.380 nan 0.000 0.547 83 G N -0.704 108.099 108.800 0.005 0.000 2.284 83 G HA2 -0.344 3.617 3.960 0.002 0.000 0.247 83 G HA3 -0.344 3.617 3.960 0.002 0.000 0.247 83 G C 0.188 175.070 174.900 -0.030 0.000 1.012 83 G CA 0.812 45.906 45.100 -0.011 0.000 0.618 83 G HN 0.517 nan 8.290 nan 0.000 0.521 84 R N 0.950 121.433 120.500 -0.028 0.000 2.404 84 R HA 0.687 5.029 4.340 0.002 0.000 0.291 84 R C -0.089 176.130 176.300 -0.136 0.000 1.025 84 R CA 0.126 56.154 56.100 -0.120 0.000 0.991 84 R CB 1.227 31.421 30.300 -0.177 0.000 1.053 84 R HN 0.139 nan 8.270 nan 0.000 0.479 85 T N 3.090 117.501 114.554 -0.238 0.000 2.779 85 T HA 0.465 4.816 4.350 0.002 0.000 0.280 85 T C -0.959 173.578 174.700 -0.272 0.000 0.987 85 T CA -0.427 61.587 62.100 -0.143 0.000 0.966 85 T CB 0.385 69.210 68.868 -0.072 0.000 0.933 85 T HN 0.257 nan 8.240 nan 0.000 0.442 86 Y N 0.999 121.281 120.300 -0.029 0.000 2.393 86 Y HA 0.472 5.023 4.550 0.001 0.000 0.341 86 Y C 0.907 176.877 175.900 0.118 0.000 0.988 86 Y CA -0.966 57.144 58.100 0.016 0.000 1.078 86 Y CB 1.575 40.008 38.460 -0.046 0.000 1.203 86 Y HN 0.454 nan 8.280 nan 0.000 0.453 87 T N 4.479 119.186 114.554 0.255 0.000 2.799 87 T HA 0.272 4.623 4.350 0.002 0.000 0.286 87 T C -0.619 174.166 174.700 0.142 0.000 0.973 87 T CA -0.580 61.633 62.100 0.189 0.000 1.035 87 T CB 0.581 69.503 68.868 0.090 0.000 0.932 87 T HN 0.408 nan 8.240 nan 0.000 0.469 88 L N 4.594 125.822 121.223 0.009 0.000 2.477 88 L HA 0.242 4.583 4.340 0.002 0.000 0.272 88 L C 1.069 177.757 176.870 -0.304 0.000 1.157 88 L CA 0.498 55.092 54.840 -0.409 0.000 0.889 88 L CB 0.244 41.915 42.059 -0.647 0.000 1.158 88 L HN 0.429 nan 8.230 nan 0.000 0.473 89 K N 3.153 123.426 120.400 -0.213 0.000 2.244 89 K HA 0.172 4.493 4.320 0.002 0.000 0.200 89 K C -0.083 176.517 176.600 0.000 0.000 1.052 89 K CA 0.589 56.841 56.287 -0.059 0.000 0.980 89 K CB 0.161 32.652 32.500 -0.015 0.000 0.838 89 K HN 0.870 nan 8.250 nan 0.000 0.481 90 Q N -0.841 118.926 119.800 -0.055 0.000 2.848 90 Q HA 0.465 4.806 4.340 0.002 0.000 0.288 90 Q C -1.204 174.787 176.000 -0.014 0.000 0.907 90 Q CA -1.080 54.730 55.803 0.012 0.000 0.792 90 Q CB 0.620 29.367 28.738 0.015 0.000 1.534 90 Q HN -0.025 nan 8.270 nan 0.000 0.419 91 F N -1.118 118.742 119.950 -0.150 0.000 2.588 91 F HA 0.922 5.451 4.527 0.002 0.000 0.310 91 F C -0.827 174.707 175.800 -0.443 0.000 1.082 91 F CA -0.599 57.101 58.000 -0.501 0.000 0.929 91 F CB 1.882 40.290 39.000 -0.986 0.000 1.254 91 F HN 0.864 nan 8.300 nan 0.000 0.455 92 H N -0.032 118.815 119.070 -0.372 0.000 2.959 92 H HA 0.695 5.252 4.556 0.001 0.000 0.296 92 H C -2.120 172.762 175.328 -0.744 0.000 1.421 92 H CA -1.183 54.615 56.048 -0.416 0.000 1.206 92 H CB 1.982 31.666 29.762 -0.130 0.000 1.891 92 H HN 0.649 nan 8.280 nan 0.000 0.573 93 F N -0.548 119.437 119.950 0.059 0.000 2.620 93 F HA 0.504 5.032 4.527 0.001 0.000 0.320 93 F C -0.017 175.543 175.800 -0.400 0.000 1.069 93 F CA -0.729 57.140 58.000 -0.219 0.000 0.953 93 F CB 1.971 40.719 39.000 -0.420 0.000 1.322 93 F HN 0.414 nan 8.300 nan 0.000 0.479 94 H N 0.487 119.543 119.070 -0.023 0.000 2.759 94 H HA 0.616 5.173 4.556 0.002 0.000 0.354 94 H C -1.540 173.741 175.328 -0.078 0.000 1.074 94 H CA -0.626 55.435 56.048 0.022 0.000 1.226 94 H CB 2.398 32.196 29.762 0.059 0.000 1.648 94 H HN 0.323 nan 8.280 nan 0.000 0.529 95 V N 6.053 126.022 119.914 0.092 0.000 2.447 95 V HA 0.215 4.336 4.120 0.002 0.000 0.292 95 V C -1.998 174.175 176.094 0.132 0.000 1.021 95 V CA -1.360 60.986 62.300 0.077 0.000 0.850 95 V CB 2.270 34.142 31.823 0.082 0.000 1.005 95 V HN 0.596 nan 8.190 nan 0.000 0.426 96 P HA 0.231 nan 4.420 nan 0.000 0.307 96 P C 0.026 177.411 177.300 0.141 0.000 1.306 96 P CA -0.242 62.925 63.100 0.111 0.000 0.742 96 P CB 0.651 32.407 31.700 0.094 0.000 1.349 97 S N -1.480 114.320 115.700 0.167 0.000 2.584 97 S HA 0.069 4.540 4.470 0.002 0.000 0.270 97 S C 1.033 175.713 174.600 0.134 0.000 1.346 97 S CA -0.166 58.142 58.200 0.179 0.000 1.018 97 S CB 0.263 63.606 63.200 0.238 0.000 0.899 97 S HN 0.416 nan 8.310 nan 0.000 0.542 98 E N 1.252 121.517 120.200 0.108 0.000 2.079 98 E HA 0.051 4.402 4.350 0.002 0.000 0.191 98 E C 0.198 176.831 176.600 0.055 0.000 0.961 98 E CA 0.105 56.542 56.400 0.062 0.000 0.823 98 E CB -0.085 29.625 29.700 0.017 0.000 0.789 98 E HN 0.621 nan 8.360 nan 0.000 0.459 99 N N 1.861 120.612 118.700 0.084 0.000 2.503 99 N HA 0.108 4.849 4.740 0.002 0.000 0.267 99 N C -0.334 175.223 175.510 0.078 0.000 1.214 99 N CA 0.447 53.521 53.050 0.039 0.000 0.959 99 N CB 1.123 39.660 38.487 0.083 0.000 1.142 99 N HN 0.113 nan 8.380 nan 0.000 0.455 100 Q N 0.586 120.405 119.800 0.033 0.000 2.413 100 Q HA 0.559 4.900 4.340 0.002 0.000 0.276 100 Q C -0.808 175.221 176.000 0.049 0.000 1.099 100 Q CA -0.734 55.123 55.803 0.089 0.000 0.814 100 Q CB 2.421 31.179 28.738 0.033 0.000 1.379 100 Q HN 0.400 nan 8.270 nan 0.000 0.436 101 I N 2.362 123.020 120.570 0.147 0.000 2.390 101 I HA 0.200 4.371 4.170 0.002 0.000 0.283 101 I C -0.233 175.921 176.117 0.062 0.000 1.016 101 I CA -0.316 61.038 61.300 0.089 0.000 1.151 101 I CB 0.884 39.039 38.000 0.258 0.000 1.293 101 I HN 0.764 nan 8.210 nan 0.000 0.458 102 K N 4.435 124.830 120.400 -0.008 0.000 3.150 102 K HA -0.230 4.091 4.320 0.002 0.000 0.267 102 K C 1.008 177.600 176.600 -0.014 0.000 1.028 102 K CA 0.627 56.908 56.287 -0.010 0.000 0.753 102 K CB -1.374 31.135 32.500 0.015 0.000 1.288 102 K HN 1.168 nan 8.250 nan 0.000 0.473 103 G N 0.318 109.105 108.800 -0.022 0.000 2.184 103 G HA2 -0.389 3.572 3.960 0.002 0.000 0.264 103 G HA3 -0.389 3.572 3.960 0.002 0.000 0.264 103 G C 0.046 174.926 174.900 -0.034 0.000 0.975 103 G CA 0.631 45.715 45.100 -0.027 0.000 0.642 103 G HN 0.486 nan 8.290 nan 0.000 0.536 104 R N 1.072 121.552 120.500 -0.035 0.000 2.221 104 R HA 0.497 4.838 4.340 0.002 0.000 0.327 104 R C -0.472 175.772 176.300 -0.092 0.000 1.033 104 R CA -0.026 56.001 56.100 -0.123 0.000 0.887 104 R CB 0.403 30.561 30.300 -0.236 0.000 1.057 104 R HN 0.095 nan 8.270 nan 0.000 0.455 105 T N 5.226 119.713 114.554 -0.112 0.000 2.806 105 T HA 0.317 4.668 4.350 0.002 0.000 0.290 105 T C -0.615 174.021 174.700 -0.108 0.000 0.966 105 T CA -0.038 62.062 62.100 -0.000 0.000 1.060 105 T CB 0.310 69.185 68.868 0.011 0.000 0.927 105 T HN 0.287 nan 8.240 nan 0.000 0.485 106 F N 3.303 123.242 119.950 -0.017 0.000 2.399 106 F HA 0.370 4.898 4.527 0.002 0.000 0.328 106 F C -1.352 174.465 175.800 0.028 0.000 1.084 106 F CA -2.358 55.631 58.000 -0.017 0.000 1.053 106 F CB 0.847 39.822 39.000 -0.042 0.000 1.209 106 F HN 0.394 nan 8.300 nan 0.000 0.502 107 P HA -0.149 nan 4.420 nan 0.000 0.216 107 P C -0.179 177.198 177.300 0.127 0.000 1.150 107 P CA 1.603 64.782 63.100 0.132 0.000 0.843 107 P CB 0.348 32.118 31.700 0.118 0.000 0.787 108 M N -2.145 117.571 119.600 0.193 0.000 2.578 108 M HA 0.348 4.829 4.480 0.002 0.000 0.276 108 M C -1.889 174.605 176.300 0.324 0.000 1.245 108 M CA -0.715 54.663 55.300 0.130 0.000 0.871 108 M CB 2.846 35.370 32.600 -0.127 0.000 1.722 108 M HN -0.386 nan 8.290 nan 0.000 0.473 109 E N 1.712 122.073 120.200 0.270 0.000 2.290 109 E HA 0.746 5.097 4.350 0.002 0.000 0.274 109 E C -2.046 174.683 176.600 0.215 0.000 0.889 109 E CA -0.678 55.897 56.400 0.292 0.000 0.760 109 E CB 2.257 32.053 29.700 0.159 0.000 1.206 109 E HN 0.778 nan 8.360 nan 0.000 0.419 110 A N 3.982 126.981 122.820 0.297 0.000 2.324 110 A HA 0.533 4.854 4.320 0.002 0.000 0.330 110 A C -1.296 176.235 177.584 -0.088 0.000 1.165 110 A CA -0.459 51.556 52.037 -0.037 0.000 0.813 110 A CB 0.580 19.671 19.000 0.151 0.000 1.197 110 A HN 0.768 nan 8.150 nan 0.000 0.484 111 H N 0.954 119.767 119.070 -0.428 0.000 2.708 111 H HA 0.385 4.942 4.556 0.001 0.000 0.320 111 H C -1.604 173.409 175.328 -0.525 0.000 0.991 111 H CA -0.383 55.448 56.048 -0.362 0.000 1.243 111 H CB 1.228 30.752 29.762 -0.397 0.000 1.446 111 H HN 0.568 nan 8.280 nan 0.000 0.502 112 F N 3.261 123.178 119.950 -0.054 0.000 2.335 112 F HA 0.172 4.699 4.527 0.001 0.000 0.365 112 F C 0.076 175.800 175.800 -0.127 0.000 1.122 112 F CA -0.719 57.242 58.000 -0.066 0.000 1.151 112 F CB 0.655 39.678 39.000 0.039 0.000 1.282 112 F HN 0.240 nan 8.300 nan 0.000 0.513 113 V N 4.278 124.140 119.914 -0.085 0.000 2.432 113 V HA 0.218 4.339 4.120 0.002 0.000 0.271 113 V C -0.214 175.759 176.094 -0.201 0.000 1.046 113 V CA -0.445 61.803 62.300 -0.087 0.000 0.945 113 V CB 0.112 31.931 31.823 -0.007 0.000 0.992 113 V HN 0.625 nan 8.190 nan 0.000 0.471 114 H N 4.071 123.113 119.070 -0.047 0.000 2.731 114 H HA 0.817 5.374 4.556 0.002 0.000 0.368 114 H C -0.659 174.709 175.328 0.066 0.000 1.168 114 H CA -0.789 55.269 56.048 0.017 0.000 1.181 114 H CB 1.728 31.501 29.762 0.019 0.000 1.743 114 H HN 0.470 nan 8.280 nan 0.000 0.547 115 L N 1.907 123.290 121.223 0.266 0.000 2.464 115 L HA 0.286 4.627 4.340 0.002 0.000 0.266 115 L C -0.699 176.275 176.870 0.173 0.000 0.965 115 L CA -1.096 53.867 54.840 0.205 0.000 0.833 115 L CB 1.970 44.087 42.059 0.097 0.000 1.296 115 L HN 0.767 nan 8.230 nan 0.000 0.405 116 D N 0.834 121.283 120.400 0.083 0.000 2.478 116 D HA 0.101 4.742 4.640 0.002 0.000 0.269 116 D C 0.726 176.971 176.300 -0.091 0.000 1.232 116 D CA -0.384 53.504 54.000 -0.187 0.000 1.059 116 D CB 0.707 41.182 40.800 -0.541 0.000 1.104 116 D HN 0.473 nan 8.370 nan 0.000 0.566 117 E N -0.513 119.614 120.200 -0.121 0.000 2.130 117 E HA -0.160 4.191 4.350 0.002 0.000 0.196 117 E C 0.851 177.426 176.600 -0.041 0.000 0.998 117 E CA 1.302 57.662 56.400 -0.066 0.000 0.806 117 E CB -0.437 29.220 29.700 -0.072 0.000 0.738 117 E HN 0.380 nan 8.360 nan 0.000 0.459 118 N N 0.707 119.379 118.700 -0.047 0.000 2.313 118 N HA 0.072 4.814 4.740 0.002 0.000 0.207 118 N C -0.548 174.961 175.510 -0.002 0.000 1.141 118 N CA 0.133 53.170 53.050 -0.022 0.000 0.830 118 N CB 0.421 38.895 38.487 -0.023 0.000 1.008 118 N HN 0.156 nan 8.380 nan 0.000 0.481 119 K N -0.310 120.093 120.400 0.005 0.000 3.209 119 K HA -0.158 4.163 4.320 0.002 0.000 0.289 119 K C -0.612 176.014 176.600 0.044 0.000 1.191 119 K CA 0.582 56.884 56.287 0.026 0.000 0.851 119 K CB -0.933 31.580 32.500 0.021 0.000 1.242 119 K HN 0.227 nan 8.250 nan 0.000 0.480 120 Q N 0.442 120.277 119.800 0.059 0.000 2.288 120 Q HA 0.234 4.575 4.340 0.002 0.000 0.258 120 Q C -2.410 173.675 176.000 0.141 0.000 0.957 120 Q CA -1.955 53.903 55.803 0.091 0.000 0.919 120 Q CB 0.814 29.616 28.738 0.107 0.000 1.185 120 Q HN 0.048 nan 8.270 nan 0.000 0.408 121 P HA 0.310 nan 4.420 nan 0.000 0.279 121 P C -0.824 176.420 177.300 -0.092 0.000 1.239 121 P CA -0.419 62.688 63.100 0.013 0.000 0.789 121 P CB 0.729 32.411 31.700 -0.030 0.000 0.933 122 L N 2.897 124.007 121.223 -0.188 0.000 2.470 122 L HA 0.530 4.871 4.340 0.002 0.000 0.268 122 L C -1.551 175.090 176.870 -0.382 0.000 0.964 122 L CA -0.813 53.771 54.840 -0.427 0.000 0.839 122 L CB 1.839 43.398 42.059 -0.834 0.000 1.276 122 L HN 0.016 nan 8.230 nan 0.000 0.403 123 V N 5.406 124.942 119.914 -0.630 0.000 2.409 123 V HA 0.417 4.538 4.120 0.002 0.000 0.291 123 V C -0.419 175.391 176.094 -0.474 0.000 1.020 123 V CA -0.540 61.368 62.300 -0.654 0.000 0.848 123 V CB 1.662 32.644 31.823 -1.402 0.000 0.990 123 V HN 0.578 nan 8.190 nan 0.000 0.430 124 L N 5.280 126.422 121.223 -0.135 0.000 2.272 124 L HA 0.858 5.199 4.340 0.002 0.000 0.289 124 L C 0.239 177.211 176.870 0.170 0.000 1.032 124 L CA 0.012 54.825 54.840 -0.044 0.000 0.810 124 L CB 1.032 43.070 42.059 -0.035 0.000 1.205 124 L HN 0.756 nan 8.230 nan 0.000 0.422 125 A N 5.048 127.987 122.820 0.199 0.000 2.330 125 A HA 0.813 5.134 4.320 0.002 0.000 0.327 125 A C -1.238 176.497 177.584 0.252 0.000 1.155 125 A CA -0.558 51.699 52.037 0.367 0.000 0.803 125 A CB 1.435 20.753 19.000 0.531 0.000 1.208 125 A HN 0.503 nan 8.150 nan 0.000 0.477 126 V N 3.338 123.398 119.914 0.245 0.000 2.540 126 V HA 0.409 4.530 4.120 0.002 0.000 0.302 126 V C -0.331 175.726 176.094 -0.062 0.000 1.035 126 V CA -0.321 62.006 62.300 0.044 0.000 0.873 126 V CB 1.383 33.204 31.823 -0.002 0.000 0.992 126 V HN 0.794 nan 8.190 nan 0.000 0.428 127 L N 4.694 125.812 121.223 -0.175 0.000 2.322 127 L HA 0.584 4.925 4.340 0.002 0.000 0.279 127 L C -1.199 175.462 176.870 -0.348 0.000 1.036 127 L CA -0.558 54.101 54.840 -0.302 0.000 0.807 127 L CB 1.338 42.923 42.059 -0.789 0.000 1.226 127 L HN 0.533 nan 8.230 nan 0.000 0.433 128 Y N 0.861 121.156 120.300 -0.008 0.000 2.364 128 Y HA 0.373 4.924 4.550 0.002 0.000 0.340 128 Y C 0.097 176.137 175.900 0.234 0.000 0.975 128 Y CA -0.769 57.396 58.100 0.108 0.000 1.089 128 Y CB 1.429 39.932 38.460 0.071 0.000 1.192 128 Y HN 0.498 nan 8.280 nan 0.000 0.454 129 E N 1.449 121.877 120.200 0.380 0.000 2.283 129 E HA 0.647 4.998 4.350 0.002 0.000 0.267 129 E C -0.667 176.075 176.600 0.236 0.000 1.045 129 E CA -1.019 55.567 56.400 0.311 0.000 0.884 129 E CB 1.317 31.188 29.700 0.285 0.000 1.106 129 E HN 0.724 nan 8.360 nan 0.000 0.408 130 A N 1.387 124.292 122.820 0.142 0.000 2.450 130 A HA 0.564 4.885 4.320 0.002 0.000 0.255 130 A C 0.397 178.041 177.584 0.100 0.000 1.096 130 A CA 0.759 52.858 52.037 0.104 0.000 0.778 130 A CB 0.306 19.338 19.000 0.055 0.000 1.031 130 A HN 0.708 nan 8.150 nan 0.000 0.494 131 G N 1.289 110.145 108.800 0.094 0.000 2.565 131 G HA2 0.330 4.292 3.960 0.002 0.000 0.142 131 G HA3 0.330 4.292 3.960 0.002 0.000 0.142 131 G C -0.445 174.465 174.900 0.017 0.000 1.181 131 G CA -0.236 44.892 45.100 0.047 0.000 1.066 131 G HN 0.822 nan 8.290 nan 0.000 0.530 132 K N 0.598 120.950 120.400 -0.079 0.000 2.380 132 K HA 0.409 4.730 4.320 0.002 0.000 0.267 132 K C 0.086 176.724 176.600 0.064 0.000 0.990 132 K CA 0.121 56.358 56.287 -0.083 0.000 0.946 132 K CB 0.161 32.514 32.500 -0.244 0.000 0.937 132 K HN 0.380 nan 8.250 nan 0.000 0.491 133 T N 2.875 117.460 114.554 0.052 0.000 2.940 133 T HA -0.059 4.293 4.350 0.002 0.000 0.309 133 T C 0.209 174.987 174.700 0.129 0.000 1.056 133 T CA -0.147 61.987 62.100 0.057 0.000 1.137 133 T CB 0.191 69.071 68.868 0.019 0.000 0.976 133 T HN 0.494 nan 8.240 nan 0.000 0.547 134 N N 1.788 120.513 118.700 0.041 0.000 2.415 134 N HA 0.143 4.884 4.740 0.002 0.000 0.246 134 N C 1.236 176.724 175.510 -0.038 0.000 1.078 134 N CA -0.185 52.864 53.050 -0.002 0.000 0.942 134 N CB 1.189 39.573 38.487 -0.172 0.000 1.140 134 N HN 0.792 nan 8.380 nan 0.000 0.501 135 G N 3.194 112.017 108.800 0.038 0.000 2.511 135 G HA2 -0.141 3.820 3.960 0.002 0.000 0.217 135 G HA3 -0.141 3.820 3.960 0.002 0.000 0.217 135 G C 1.467 176.398 174.900 0.052 0.000 1.133 135 G CA 0.219 45.342 45.100 0.039 0.000 0.792 135 G HN 0.556 nan 8.290 nan 0.000 0.539 136 R N -0.502 120.031 120.500 0.055 0.000 2.189 136 R HA 0.231 4.572 4.340 0.002 0.000 0.218 136 R C 1.923 178.340 176.300 0.196 0.000 1.074 136 R CA 0.312 56.481 56.100 0.115 0.000 0.991 136 R CB -0.127 30.233 30.300 0.100 0.000 0.883 136 R HN 0.312 nan 8.270 nan 0.000 0.457 137 L N 0.428 121.681 121.223 0.050 0.000 2.567 137 L HA 0.039 4.380 4.340 0.002 0.000 0.225 137 L C 2.115 179.019 176.870 0.056 0.000 1.119 137 L CA 0.162 54.999 54.840 -0.006 0.000 0.871 137 L CB -0.006 41.758 42.059 -0.490 0.000 1.036 137 L HN 0.229 nan 8.230 nan 0.000 0.459 138 S N -1.104 114.636 115.700 0.066 0.000 2.370 138 S HA -0.267 4.204 4.470 0.002 0.000 0.226 138 S C 2.194 176.907 174.600 0.187 0.000 1.033 138 S CA 1.709 59.980 58.200 0.118 0.000 1.011 138 S CB -0.507 62.745 63.200 0.087 0.000 0.852 138 S HN 0.381 nan 8.310 nan 0.000 0.457 139 S N 0.904 116.731 115.700 0.212 0.000 2.383 139 S HA -0.044 4.427 4.470 0.002 0.000 0.229 139 S C 1.765 176.467 174.600 0.171 0.000 1.030 139 S CA 1.315 59.641 58.200 0.209 0.000 1.002 139 S CB -0.516 62.870 63.200 0.310 0.000 0.829 139 S HN 0.532 nan 8.310 nan 0.000 0.467 140 I N -0.266 120.426 120.570 0.203 0.000 2.339 140 I HA 0.010 4.181 4.170 0.002 0.000 0.245 140 I C 2.232 178.485 176.117 0.227 0.000 1.096 140 I CA 0.546 61.947 61.300 0.169 0.000 1.408 140 I CB -1.671 36.471 38.000 0.238 0.000 1.092 140 I HN 0.502 nan 8.210 nan 0.000 0.423 141 W N 1.793 123.071 121.300 -0.036 0.000 2.374 141 W HA -0.221 4.440 4.660 0.001 0.000 0.288 141 W C 2.156 178.660 176.519 -0.026 0.000 1.218 141 W CA 0.693 58.012 57.345 -0.043 0.000 1.245 141 W CB -0.265 29.165 29.460 -0.050 0.000 1.126 141 W HN 0.271 nan 8.180 nan 0.000 0.545 142 N N 0.203 119.018 118.700 0.190 0.000 2.331 142 N HA -0.130 4.611 4.740 0.002 0.000 0.180 142 N C 1.558 177.087 175.510 0.031 0.000 1.019 142 N CA 1.719 54.827 53.050 0.097 0.000 0.881 142 N CB -0.555 37.989 38.487 0.095 0.000 0.972 142 N HN 0.163 nan 8.380 nan 0.000 0.435 143 V N -2.070 117.852 119.914 0.014 0.000 3.621 143 V HA 0.296 4.417 4.120 0.002 0.000 0.285 143 V C 0.877 176.925 176.094 -0.076 0.000 1.346 143 V CA -0.259 62.026 62.300 -0.026 0.000 1.104 143 V CB -0.586 31.226 31.823 -0.018 0.000 0.913 143 V HN 0.075 nan 8.190 nan 0.000 0.432 144 M N 3.192 122.722 119.600 -0.117 0.000 2.409 144 M HA 0.198 4.679 4.480 0.002 0.000 0.376 144 M C -2.290 173.898 176.300 -0.186 0.000 1.631 144 M CA -0.740 54.435 55.300 -0.207 0.000 0.987 144 M CB 0.345 32.726 32.600 -0.365 0.000 2.090 144 M HN 0.120 nan 8.290 nan 0.000 0.474 145 P HA 0.024 nan 4.420 nan 0.000 0.271 145 P C 0.153 177.343 177.300 -0.184 0.000 1.233 145 P CA -0.033 62.975 63.100 -0.154 0.000 0.764 145 P CB 0.586 32.200 31.700 -0.142 0.000 0.825 146 M N 0.904 120.410 119.600 -0.156 0.000 2.595 146 M HA 0.057 4.538 4.480 0.002 0.000 0.248 146 M C 0.723 176.932 176.300 -0.153 0.000 1.119 146 M CA 0.841 56.044 55.300 -0.162 0.000 1.079 146 M CB -1.253 31.271 32.600 -0.125 0.000 1.472 146 M HN 0.325 nan 8.290 nan 0.000 0.501 147 T N -3.039 111.430 114.554 -0.141 0.000 2.864 147 T HA 0.739 5.090 4.350 0.002 0.000 0.299 147 T C -0.307 174.310 174.700 -0.137 0.000 1.166 147 T CA -1.024 60.998 62.100 -0.131 0.000 1.007 147 T CB 1.991 70.798 68.868 -0.103 0.000 1.219 147 T HN 0.142 nan 8.240 nan 0.000 0.506 148 A N 0.604 123.341 122.820 -0.138 0.000 2.550 148 A HA 0.546 4.867 4.320 0.002 0.000 0.263 148 A C 0.965 178.482 177.584 -0.113 0.000 1.065 148 A CA 0.670 52.624 52.037 -0.138 0.000 0.786 148 A CB -1.335 17.583 19.000 -0.138 0.000 0.985 148 A HN 1.800 nan 8.150 nan 0.000 0.518 149 G N 1.353 110.086 108.800 -0.113 0.000 2.356 149 G HA2 0.487 4.448 3.960 0.002 0.000 0.294 149 G HA3 0.487 4.448 3.960 0.002 0.000 0.294 149 G C -1.314 173.530 174.900 -0.094 0.000 1.423 149 G CA -0.623 44.420 45.100 -0.094 0.000 0.806 149 G HN 0.777 nan 8.290 nan 0.000 0.527 150 K N -0.417 119.935 120.400 -0.080 0.000 2.397 150 K HA 0.704 5.025 4.320 0.002 0.000 0.253 150 K C -0.682 175.874 176.600 -0.073 0.000 0.932 150 K CA -0.776 55.463 56.287 -0.080 0.000 0.795 150 K CB 2.203 34.661 32.500 -0.070 0.000 1.159 150 K HN 0.971 nan 8.250 nan 0.000 0.424 151 V N 0.526 120.393 119.914 -0.079 0.000 2.656 151 V HA 0.565 4.686 4.120 0.002 0.000 0.307 151 V C -0.778 175.275 176.094 -0.068 0.000 1.051 151 V CA -1.111 61.149 62.300 -0.067 0.000 0.893 151 V CB 1.479 33.263 31.823 -0.066 0.000 0.999 151 V HN 0.631 nan 8.190 nan 0.000 0.426 152 K N 3.097 123.464 120.400 -0.054 0.000 2.322 152 K HA 0.520 4.841 4.320 0.002 0.000 0.283 152 K C -0.659 175.916 176.600 -0.041 0.000 1.042 152 K CA -0.317 55.940 56.287 -0.051 0.000 0.958 152 K CB 1.046 33.523 32.500 -0.038 0.000 0.984 152 K HN 0.808 nan 8.250 nan 0.000 0.473 153 L N 5.162 126.357 121.223 -0.046 0.000 2.315 153 L HA 0.171 4.512 4.340 0.002 0.000 0.283 153 L C 0.689 177.560 176.870 0.002 0.000 1.089 153 L CA 0.395 55.224 54.840 -0.020 0.000 0.833 153 L CB 0.469 42.515 42.059 -0.023 0.000 1.170 153 L HN 0.687 nan 8.230 nan 0.000 0.442 154 N N 2.011 120.719 118.700 0.013 0.000 2.166 154 N HA -0.099 4.642 4.740 0.002 0.000 0.186 154 N C 0.192 175.722 175.510 0.032 0.000 1.019 154 N CA 0.883 53.944 53.050 0.018 0.000 0.856 154 N CB 0.105 38.603 38.487 0.017 0.000 0.993 154 N HN 0.608 nan 8.380 nan 0.000 0.426 155 Q N 0.720 120.552 119.800 0.054 0.000 2.205 155 Q HA 0.375 4.716 4.340 0.002 0.000 0.249 155 Q C -2.183 173.873 176.000 0.094 0.000 0.948 155 Q CA -1.810 54.035 55.803 0.070 0.000 0.895 155 Q CB 0.935 29.724 28.738 0.085 0.000 1.249 155 Q HN 0.162 nan 8.270 nan 0.000 0.458 156 P HA 0.182 nan 4.420 nan 0.000 0.275 156 P C -1.062 176.341 177.300 0.172 0.000 1.228 156 P CA -0.111 63.050 63.100 0.102 0.000 0.786 156 P CB 0.463 32.203 31.700 0.067 0.000 0.927 157 F N 2.123 122.103 119.950 0.049 0.000 2.482 157 F HA 0.330 4.857 4.527 0.000 0.000 0.331 157 F C -0.423 175.474 175.800 0.162 0.000 1.115 157 F CA -0.684 57.381 58.000 0.108 0.000 0.955 157 F CB 1.489 40.564 39.000 0.124 0.000 1.136 157 F HN 0.125 nan 8.300 nan 0.000 0.452 158 D N 4.695 124.753 120.400 -0.571 0.000 2.427 158 D HA 0.357 4.998 4.640 0.002 0.000 0.226 158 D C 0.604 176.669 176.300 -0.393 0.000 1.076 158 D CA -0.068 53.768 54.000 -0.273 0.000 0.849 158 D CB 1.750 42.448 40.800 -0.170 0.000 1.052 158 D HN 0.685 nan 8.370 nan 0.000 0.515 159 A N 2.801 125.674 122.820 0.089 0.000 2.172 159 A HA -0.118 4.203 4.320 0.002 0.000 0.216 159 A C 2.039 179.782 177.584 0.264 0.000 1.154 159 A CA 1.430 53.644 52.037 0.294 0.000 0.701 159 A CB -0.417 18.747 19.000 0.272 0.000 0.789 159 A HN 0.580 nan 8.150 nan 0.000 0.465 160 S N 0.157 115.998 115.700 0.234 0.000 2.419 160 S HA -0.186 4.285 4.470 0.002 0.000 0.233 160 S C 1.865 176.470 174.600 0.010 0.000 1.016 160 S CA 1.850 60.122 58.200 0.121 0.000 0.974 160 S CB -1.407 61.827 63.200 0.057 0.000 0.786 160 S HN 0.803 nan 8.310 nan 0.000 0.492 161 T N 0.393 114.937 114.554 -0.018 0.000 3.007 161 T HA 0.176 4.528 4.350 0.002 0.000 0.270 161 T C 1.509 176.226 174.700 0.030 0.000 1.107 161 T CA 0.682 62.769 62.100 -0.022 0.000 1.118 161 T CB -0.630 68.197 68.868 -0.068 0.000 0.889 161 T HN 0.459 nan 8.240 nan 0.000 0.506 162 L N 0.039 121.309 121.223 0.079 0.000 2.592 162 L HA 0.416 4.757 4.340 0.002 0.000 0.227 162 L C 0.427 177.299 176.870 0.003 0.000 1.127 162 L CA -0.019 54.900 54.840 0.131 0.000 0.884 162 L CB -0.164 42.080 42.059 0.308 0.000 1.065 162 L HN 0.247 nan 8.230 nan 0.000 0.457 163 L N 0.198 121.372 121.223 -0.082 0.000 2.325 163 L HA 0.453 4.794 4.340 0.002 0.000 0.278 163 L C -2.089 174.708 176.870 -0.123 0.000 1.023 163 L CA -1.992 52.749 54.840 -0.165 0.000 0.811 163 L CB 0.966 42.876 42.059 -0.250 0.000 1.249 163 L HN -0.200 nan 8.230 nan 0.000 0.431 164 P HA 0.139 nan 4.420 nan 0.000 0.271 164 P C 0.024 177.265 177.300 -0.097 0.000 1.233 164 P CA -0.381 62.659 63.100 -0.100 0.000 0.789 164 P CB 0.770 32.404 31.700 -0.109 0.000 0.951 165 K N 0.225 120.580 120.400 -0.076 0.000 2.025 165 K HA -0.043 4.278 4.320 0.002 0.000 0.207 165 K C 0.562 177.114 176.600 -0.079 0.000 1.049 165 K CA 1.118 57.363 56.287 -0.070 0.000 0.933 165 K CB -0.140 32.329 32.500 -0.051 0.000 0.714 165 K HN 0.225 nan 8.250 nan 0.000 0.438 166 R N 1.414 121.866 120.500 -0.080 0.000 2.234 166 R HA 0.175 4.516 4.340 0.002 0.000 0.324 166 R C 0.130 176.376 176.300 -0.090 0.000 1.054 166 R CA 0.094 56.145 56.100 -0.083 0.000 0.912 166 R CB 0.455 30.702 30.300 -0.087 0.000 1.030 166 R HN 0.121 nan 8.270 nan 0.000 0.455 167 L N 3.543 124.720 121.223 -0.077 0.000 2.912 167 L HA 0.243 4.584 4.340 0.002 0.000 0.240 167 L C 0.105 176.993 176.870 0.029 0.000 1.262 167 L CA -0.286 54.516 54.840 -0.062 0.000 1.058 167 L CB -0.119 41.882 42.059 -0.097 0.000 1.383 167 L HN 0.288 nan 8.230 nan 0.000 0.512 168 K N 1.562 121.949 120.400 -0.022 0.000 2.382 168 K HA 0.269 4.590 4.320 0.002 0.000 0.275 168 K C -0.620 175.974 176.600 -0.010 0.000 1.009 168 K CA 0.110 56.365 56.287 -0.053 0.000 0.970 168 K CB 0.895 33.299 32.500 -0.159 0.000 0.934 168 K HN 0.079 nan 8.250 nan 0.000 0.479 169 Y N -0.990 119.185 120.300 -0.208 0.000 2.655 169 Y HA 0.480 5.032 4.550 0.003 0.000 0.336 169 Y C -1.264 174.519 175.900 -0.195 0.000 1.154 169 Y CA -1.590 56.395 58.100 -0.192 0.000 1.055 169 Y CB 0.519 38.928 38.460 -0.084 0.000 1.295 169 Y HN 0.342 nan 8.280 nan 0.000 0.465 170 Y N 1.171 121.591 120.300 0.201 0.000 2.323 170 Y HA 0.695 5.246 4.550 0.002 0.000 0.331 170 Y C 0.047 176.146 175.900 0.333 0.000 1.092 170 Y CA -0.511 57.699 58.100 0.182 0.000 1.150 170 Y CB 1.580 40.187 38.460 0.244 0.000 1.200 170 Y HN 0.625 nan 8.280 nan 0.000 0.472 171 R N 4.143 124.900 120.500 0.429 0.000 2.561 171 R HA 0.689 5.030 4.340 0.002 0.000 0.297 171 R C -1.999 174.541 176.300 0.400 0.000 0.969 171 R CA -0.921 55.401 56.100 0.369 0.000 0.879 171 R CB 0.476 30.959 30.300 0.304 0.000 1.178 171 R HN 0.565 nan 8.270 nan 0.000 0.445 172 F N 0.845 120.918 119.950 0.204 0.000 2.713 172 F HA 0.846 5.375 4.527 0.002 0.000 0.311 172 F C -1.471 174.437 175.800 0.180 0.000 1.141 172 F CA -1.378 56.708 58.000 0.143 0.000 0.939 172 F CB 1.061 40.108 39.000 0.078 0.000 1.325 172 F HN 0.572 nan 8.300 nan 0.000 0.453 173 A N 0.784 123.784 122.820 0.301 0.000 2.306 173 A HA 0.938 5.259 4.320 0.002 0.000 0.314 173 A C 0.043 177.817 177.584 0.316 0.000 1.164 173 A CA 0.132 52.300 52.037 0.218 0.000 0.822 173 A CB 0.512 19.609 19.000 0.162 0.000 1.130 173 A HN 1.810 nan 8.150 nan 0.000 0.496 174 G N -0.208 108.783 108.800 0.319 0.000 2.827 174 G HA2 0.678 4.640 3.960 0.002 0.000 0.202 174 G HA3 0.678 4.640 3.960 0.002 0.000 0.202 174 G C -0.305 174.772 174.900 0.296 0.000 1.185 174 G CA 0.449 45.715 45.100 0.276 0.000 0.920 174 G HN 1.802 nan 8.290 nan 0.000 0.550 175 S N -1.517 114.391 115.700 0.346 0.000 2.756 175 S HA 0.733 5.204 4.470 0.002 0.000 0.292 175 S C -0.780 174.061 174.600 0.402 0.000 1.175 175 S CA -0.778 57.593 58.200 0.286 0.000 0.833 175 S CB 1.007 64.293 63.200 0.144 0.000 1.184 175 S HN 0.637 nan 8.310 nan 0.000 0.506 176 L N 1.555 122.910 121.223 0.219 0.000 2.417 176 L HA 0.334 4.675 4.340 0.002 0.000 0.268 176 L C 1.624 178.605 176.870 0.185 0.000 1.158 176 L CA -0.086 54.873 54.840 0.199 0.000 0.819 176 L CB 1.044 43.127 42.059 0.040 0.000 1.112 176 L HN 1.092 nan 8.230 nan 0.000 0.458 177 T N -3.198 111.510 114.554 0.256 0.000 3.169 177 T HA 0.067 4.418 4.350 0.002 0.000 0.250 177 T C 0.496 175.297 174.700 0.169 0.000 1.111 177 T CA 0.011 62.248 62.100 0.228 0.000 1.010 177 T CB -0.478 68.551 68.868 0.268 0.000 0.984 177 T HN 0.724 nan 8.240 nan 0.000 0.537 178 T N -1.260 113.226 114.554 -0.115 0.000 2.906 178 T HA 0.627 4.978 4.350 0.002 0.000 0.295 178 T C -3.402 170.690 174.700 -1.012 0.000 1.061 178 T CA -2.444 59.226 62.100 -0.716 0.000 1.000 178 T CB 1.725 70.260 68.868 -0.555 0.000 1.103 178 T HN -0.236 nan 8.240 nan 0.000 0.486 179 P HA 0.134 nan 4.420 nan 0.000 0.265 179 P C -1.637 175.021 177.300 -1.071 0.000 1.187 179 P CA -1.004 61.052 63.100 -1.739 0.000 0.766 179 P CB 0.085 29.891 31.700 -3.156 0.000 0.820 180 P HA 0.023 nan 4.420 nan 0.000 0.253 180 P C -0.534 176.629 177.300 -0.229 0.000 1.281 180 P CA 0.090 62.987 63.100 -0.338 0.000 0.792 180 P CB -0.634 31.061 31.700 -0.008 0.000 1.193 181 c N -1.510 116.924 118.600 -0.276 0.000 4.365 181 c HA -0.103 4.468 4.570 0.002 0.000 0.299 181 c C 0.797 174.873 174.090 -0.024 0.000 1.409 181 c CA 0.624 56.886 56.329 -0.111 0.000 2.007 181 c CB -3.631 38.847 42.510 -0.053 0.000 1.264 181 c HN 0.345 nan 8.230 nan 0.000 0.777 182 T N 1.569 116.106 114.554 -0.028 0.000 2.905 182 T HA 0.157 4.508 4.350 0.002 0.000 0.299 182 T C 0.662 175.391 174.700 0.048 0.000 1.024 182 T CA 0.732 62.838 62.100 0.010 0.000 1.151 182 T CB 0.798 69.668 68.868 0.003 0.000 0.987 182 T HN 0.602 nan 8.240 nan 0.000 0.535 183 E N 0.887 121.119 120.200 0.054 0.000 2.561 183 E HA 0.500 4.851 4.350 0.002 0.000 0.254 183 E C 1.204 177.847 176.600 0.072 0.000 1.213 183 E CA -0.466 55.980 56.400 0.077 0.000 0.995 183 E CB 0.519 30.260 29.700 0.068 0.000 1.233 183 E HN 0.866 nan 8.360 nan 0.000 0.556 184 G N -0.391 108.459 108.800 0.082 0.000 2.147 184 G HA2 -0.225 3.737 3.960 0.002 0.000 0.244 184 G HA3 -0.225 3.737 3.960 0.002 0.000 0.244 184 G C -0.227 174.711 174.900 0.062 0.000 1.005 184 G CA 0.116 45.257 45.100 0.068 0.000 0.713 184 G HN 0.222 nan 8.290 nan 0.000 0.515 185 V N 1.606 121.572 119.914 0.088 0.000 2.394 185 V HA 0.641 4.762 4.120 0.002 0.000 0.282 185 V C 0.885 176.990 176.094 0.017 0.000 1.031 185 V CA -0.070 62.246 62.300 0.026 0.000 0.881 185 V CB 1.658 33.516 31.823 0.058 0.000 0.982 185 V HN 0.880 nan 8.190 nan 0.000 0.451 186 S N 3.716 119.337 115.700 -0.132 0.000 2.513 186 S HA 0.543 5.014 4.470 0.002 0.000 0.276 186 S C -1.168 173.214 174.600 -0.364 0.000 1.254 186 S CA -0.641 57.466 58.200 -0.156 0.000 1.053 186 S CB 0.396 63.496 63.200 -0.167 0.000 0.958 186 S HN 0.579 nan 8.310 nan 0.000 0.491 187 W N 2.547 123.570 121.300 -0.461 0.000 2.475 187 W HA 0.610 5.272 4.660 0.003 0.000 0.317 187 W C -1.227 175.006 176.519 -0.476 0.000 1.046 187 W CA -0.811 56.160 57.345 -0.622 0.000 1.215 187 W CB 1.487 30.187 29.460 -1.268 0.000 1.335 187 W HN 0.444 nan 8.180 nan 0.000 0.471 188 L N 4.745 125.893 121.223 -0.126 0.000 2.342 188 L HA 0.470 4.811 4.340 0.002 0.000 0.276 188 L C -0.490 176.450 176.870 0.116 0.000 0.997 188 L CA -0.730 54.091 54.840 -0.031 0.000 0.838 188 L CB 1.344 43.173 42.059 -0.384 0.000 1.224 188 L HN 0.071 nan 8.230 nan 0.000 0.416 189 V N 4.578 124.687 119.914 0.326 0.000 2.347 189 V HA 0.371 4.492 4.120 0.002 0.000 0.280 189 V C 0.441 176.732 176.094 0.329 0.000 1.021 189 V CA -0.704 61.822 62.300 0.377 0.000 0.847 189 V CB 1.364 33.499 31.823 0.521 0.000 0.990 189 V HN 0.509 nan 8.190 nan 0.000 0.444 190 L N 4.989 126.321 121.223 0.182 0.000 2.490 190 L HA 0.191 4.532 4.340 0.002 0.000 0.274 190 L C 1.547 178.455 176.870 0.062 0.000 1.201 190 L CA 0.082 54.971 54.840 0.080 0.000 0.869 190 L CB 0.353 42.407 42.059 -0.009 0.000 1.123 190 L HN 0.667 nan 8.230 nan 0.000 0.484 191 K N 0.795 121.136 120.400 -0.098 0.000 2.228 191 K HA 0.015 4.336 4.320 0.002 0.000 0.202 191 K C 0.359 176.725 176.600 -0.390 0.000 1.051 191 K CA 0.625 56.788 56.287 -0.206 0.000 0.960 191 K CB 0.009 32.293 32.500 -0.359 0.000 0.743 191 K HN 0.595 nan 8.250 nan 0.000 0.458 192 T N 1.856 116.228 114.554 -0.304 0.000 2.780 192 T HA 0.219 4.570 4.350 0.002 0.000 0.294 192 T C -0.525 174.027 174.700 -0.247 0.000 0.949 192 T CA -0.332 61.555 62.100 -0.355 0.000 1.074 192 T CB 0.239 68.990 68.868 -0.195 0.000 0.910 192 T HN -0.066 nan 8.240 nan 0.000 0.501 193 Y N 1.615 121.885 120.300 -0.050 0.000 2.354 193 Y HA 0.517 5.068 4.550 0.002 0.000 0.322 193 Y C 0.751 176.594 175.900 -0.094 0.000 1.253 193 Y CA -1.545 56.496 58.100 -0.099 0.000 1.272 193 Y CB 0.522 38.989 38.460 0.012 0.000 1.255 193 Y HN 0.518 nan 8.280 nan 0.000 0.500 194 D N -0.415 119.954 120.400 -0.052 0.000 2.595 194 D HA 0.268 4.909 4.640 0.002 0.000 0.268 194 D C -0.870 175.493 176.300 0.106 0.000 1.181 194 D CA -0.256 53.676 54.000 -0.114 0.000 1.085 194 D CB 0.898 41.480 40.800 -0.364 0.000 1.186 194 D HN 0.747 nan 8.370 nan 0.000 0.621 195 H N -1.725 117.485 119.070 0.232 0.000 2.946 195 H HA 0.676 5.234 4.556 0.002 0.000 0.365 195 H C -0.642 174.810 175.328 0.207 0.000 1.197 195 H CA -0.964 55.223 56.048 0.231 0.000 1.131 195 H CB 1.335 31.176 29.762 0.131 0.000 1.849 195 H HN 0.451 nan 8.280 nan 0.000 0.555 196 I N -1.464 119.257 120.570 0.251 0.000 3.004 196 I HA 0.432 4.603 4.170 0.002 0.000 0.305 196 I C -1.480 174.672 176.117 0.058 0.000 1.312 196 I CA -1.001 60.324 61.300 0.042 0.000 0.992 196 I CB 2.657 40.559 38.000 -0.163 0.000 1.282 196 I HN 0.505 nan 8.210 nan 0.000 0.449 197 D N 1.325 121.726 120.400 0.000 0.000 2.294 197 D HA 0.314 4.955 4.640 0.002 0.000 0.250 197 D C 0.663 176.975 176.300 0.020 0.000 1.058 197 D CA -0.177 53.834 54.000 0.018 0.000 0.950 197 D CB 1.698 42.504 40.800 0.010 0.000 1.158 197 D HN 0.605 nan 8.370 nan 0.000 0.453 198 Q N 1.394 121.214 119.800 0.033 0.000 2.181 198 Q HA -0.075 4.266 4.340 0.002 0.000 0.205 198 Q C 1.771 177.805 176.000 0.056 0.000 0.980 198 Q CA 1.777 57.605 55.803 0.042 0.000 0.862 198 Q CB -0.363 28.397 28.738 0.037 0.000 0.905 198 Q HN 0.555 nan 8.270 nan 0.000 0.429 199 A N 0.417 123.269 122.820 0.054 0.000 1.902 199 A HA -0.255 4.066 4.320 0.002 0.000 0.217 199 A C 1.991 179.652 177.584 0.128 0.000 1.181 199 A CA 1.491 53.573 52.037 0.075 0.000 0.623 199 A CB -0.438 18.598 19.000 0.061 0.000 0.818 199 A HN 0.404 nan 8.150 nan 0.000 0.443 200 Q N -0.669 119.197 119.800 0.109 0.000 2.084 200 Q HA -0.105 4.237 4.340 0.002 0.000 0.202 200 Q C 2.414 178.652 176.000 0.396 0.000 0.978 200 Q CA 1.373 57.304 55.803 0.213 0.000 0.844 200 Q CB -0.369 28.241 28.738 -0.215 0.000 0.898 200 Q HN 0.691 nan 8.270 nan 0.000 0.426 201 A N 1.877 124.806 122.820 0.181 0.000 1.898 201 A HA -0.229 4.092 4.320 0.002 0.000 0.216 201 A C 1.952 179.663 177.584 0.211 0.000 1.181 201 A CA 1.616 53.759 52.037 0.177 0.000 0.620 201 A CB -0.501 18.548 19.000 0.082 0.000 0.819 201 A HN 0.549 nan 8.150 nan 0.000 0.442 202 E N 0.022 120.315 120.200 0.154 0.000 2.208 202 E HA -0.187 4.164 4.350 0.002 0.000 0.193 202 E C 1.915 178.578 176.600 0.104 0.000 0.988 202 E CA 1.246 57.715 56.400 0.116 0.000 0.828 202 E CB -0.310 29.436 29.700 0.077 0.000 0.763 202 E HN 0.641 nan 8.360 nan 0.000 0.478 203 K N 0.443 120.924 120.400 0.134 0.000 2.097 203 K HA -0.163 4.158 4.320 0.002 0.000 0.205 203 K C 1.918 178.497 176.600 -0.035 0.000 1.050 203 K CA 1.141 57.461 56.287 0.054 0.000 0.938 203 K CB -0.239 32.319 32.500 0.098 0.000 0.718 203 K HN 0.184 nan 8.250 nan 0.000 0.442 204 F N 1.791 121.673 119.950 -0.115 0.000 2.075 204 F HA -0.213 4.315 4.527 0.001 0.000 0.297 204 F C 2.075 177.796 175.800 -0.133 0.000 1.113 204 F CA 2.112 59.975 58.000 -0.227 0.000 1.218 204 F CB -0.630 38.297 39.000 -0.122 0.000 0.984 204 F HN -0.013 nan 8.300 nan 0.000 0.472 205 T N 0.607 115.235 114.554 0.124 0.000 2.720 205 T HA -0.247 4.105 4.350 0.002 0.000 0.268 205 T C 2.080 176.726 174.700 -0.089 0.000 1.037 205 T CA 1.680 63.801 62.100 0.035 0.000 1.144 205 T CB -0.388 68.544 68.868 0.107 0.000 0.864 205 T HN 0.259 nan 8.240 nan 0.000 0.444 206 R N 0.683 121.135 120.500 -0.080 0.000 2.081 206 R HA -0.039 4.302 4.340 0.002 0.000 0.235 206 R C 2.610 178.812 176.300 -0.164 0.000 1.131 206 R CA 1.411 57.454 56.100 -0.095 0.000 0.960 206 R CB -0.405 29.855 30.300 -0.066 0.000 0.856 206 R HN 0.382 nan 8.270 nan 0.000 0.436 207 A N -0.022 122.645 122.820 -0.255 0.000 1.898 207 A HA -0.084 4.237 4.320 0.002 0.000 0.216 207 A C 2.207 179.586 177.584 -0.342 0.000 1.181 207 A CA 1.481 53.329 52.037 -0.314 0.000 0.620 207 A CB -0.383 18.367 19.000 -0.417 0.000 0.819 207 A HN 0.229 nan 8.150 nan 0.000 0.442 208 V N -1.339 118.308 119.914 -0.444 0.000 2.453 208 V HA 0.185 4.306 4.120 0.002 0.000 0.247 208 V C 2.120 178.091 176.094 -0.205 0.000 1.048 208 V CA 1.815 63.889 62.300 -0.376 0.000 1.049 208 V CB -0.592 30.942 31.823 -0.481 0.000 0.672 208 V HN 1.085 nan 8.190 nan 0.000 0.457 209 G N 0.020 108.729 108.800 -0.153 0.000 2.231 209 G HA2 -0.157 3.804 3.960 0.002 0.000 0.206 209 G HA3 -0.157 3.804 3.960 0.002 0.000 0.206 209 G C 0.273 175.160 174.900 -0.022 0.000 0.996 209 G CA 0.631 45.685 45.100 -0.078 0.000 0.645 209 G HN 1.298 nan 8.290 nan 0.000 0.498 210 S N -1.145 114.549 115.700 -0.009 0.000 2.663 210 S HA 0.543 5.014 4.470 0.002 0.000 0.264 210 S C -1.069 173.556 174.600 0.041 0.000 1.112 210 S CA -0.408 57.816 58.200 0.040 0.000 0.823 210 S CB 1.191 64.449 63.200 0.097 0.000 1.111 210 S HN 0.420 nan 8.310 nan 0.000 0.476 211 E N 1.557 121.790 120.200 0.055 0.000 2.373 211 E HA 0.252 4.603 4.350 0.002 0.000 0.267 211 E C -0.213 176.318 176.600 -0.114 0.000 1.032 211 E CA -0.217 56.207 56.400 0.040 0.000 0.889 211 E CB 0.234 29.969 29.700 0.058 0.000 0.984 211 E HN 0.601 nan 8.360 nan 0.000 0.425 212 N N 2.362 120.943 118.700 -0.200 0.000 2.598 212 N HA -0.014 4.727 4.740 0.002 0.000 0.309 212 N C -1.242 174.004 175.510 -0.440 0.000 1.645 212 N CA -0.574 51.971 53.050 -0.841 0.000 0.936 212 N CB -0.002 38.246 38.487 -0.398 0.000 1.323 212 N HN 0.311 nan 8.380 nan 0.000 0.497 213 N N -0.006 118.606 118.700 -0.147 0.000 2.400 213 N HA 0.193 4.934 4.740 0.002 0.000 0.288 213 N C -0.610 175.044 175.510 0.241 0.000 1.024 213 N CA -0.513 52.597 53.050 0.102 0.000 0.894 213 N CB 2.106 40.649 38.487 0.093 0.000 1.173 213 N HN 0.175 nan 8.380 nan 0.000 0.487 214 R N 1.929 122.603 120.500 0.290 0.000 2.390 214 R HA 0.300 4.641 4.340 0.002 0.000 0.291 214 R C -2.145 174.192 176.300 0.062 0.000 1.070 214 R CA -1.224 55.005 56.100 0.215 0.000 1.014 214 R CB 0.557 30.998 30.300 0.235 0.000 1.007 214 R HN 0.476 nan 8.270 nan 0.000 0.466 215 P HA -0.054 nan 4.420 nan 0.000 0.269 215 P C -0.180 177.094 177.300 -0.044 0.000 1.215 215 P CA -0.175 62.909 63.100 -0.028 0.000 0.780 215 P CB 0.568 32.233 31.700 -0.058 0.000 0.898 216 V N 0.135 120.022 119.914 -0.046 0.000 2.872 216 V HA 0.099 4.220 4.120 0.002 0.000 0.307 216 V C 0.222 176.268 176.094 -0.080 0.000 1.072 216 V CA -0.038 62.219 62.300 -0.072 0.000 1.148 216 V CB -0.284 31.492 31.823 -0.078 0.000 0.954 216 V HN 0.415 nan 8.190 nan 0.000 0.490 217 Q N 2.899 122.641 119.800 -0.098 0.000 2.297 217 Q HA 0.561 4.902 4.340 0.002 0.000 0.268 217 Q C -2.594 173.347 176.000 -0.098 0.000 1.045 217 Q CA -2.110 53.641 55.803 -0.086 0.000 0.861 217 Q CB 1.367 30.060 28.738 -0.075 0.000 1.344 217 Q HN 0.643 nan 8.270 nan 0.000 0.452 218 P HA 0.130 nan 4.420 nan 0.000 0.271 218 P C 0.514 177.763 177.300 -0.084 0.000 1.216 218 P CA -0.010 63.045 63.100 -0.074 0.000 0.771 218 P CB 0.652 32.321 31.700 -0.051 0.000 0.864 219 L N 1.620 122.783 121.223 -0.099 0.000 2.217 219 L HA -0.177 4.164 4.340 0.002 0.000 0.211 219 L C 1.104 177.941 176.870 -0.055 0.000 1.107 219 L CA 0.977 55.755 54.840 -0.104 0.000 0.783 219 L CB -0.359 41.625 42.059 -0.126 0.000 0.919 219 L HN 0.526 nan 8.230 nan 0.000 0.442 220 N N -0.702 117.971 118.700 -0.044 0.000 1.629 220 N HA -0.337 4.404 4.740 0.002 0.000 0.153 220 N C 1.015 176.515 175.510 -0.017 0.000 0.652 220 N CA 2.115 55.150 53.050 -0.025 0.000 1.156 220 N CB -1.199 37.279 38.487 -0.015 0.000 1.324 220 N HN 0.291 nan 8.380 nan 0.000 0.449 221 A N 1.648 124.465 122.820 -0.004 0.000 2.218 221 A HA 0.136 4.457 4.320 0.002 0.000 0.209 221 A C 0.873 178.462 177.584 0.009 0.000 1.168 221 A CA 0.403 52.442 52.037 0.003 0.000 0.804 221 A CB -0.067 18.939 19.000 0.011 0.000 0.834 221 A HN 0.400 nan 8.150 nan 0.000 0.482 222 R N -0.850 119.654 120.500 0.007 0.000 2.582 222 R HA 0.482 4.824 4.340 0.002 0.000 0.271 222 R C -1.003 175.300 176.300 0.006 0.000 1.078 222 R CA -0.152 55.961 56.100 0.021 0.000 1.127 222 R CB 1.063 31.383 30.300 0.034 0.000 1.038 222 R HN 0.079 nan 8.270 nan 0.000 0.500 223 V N 2.609 122.542 119.914 0.032 0.000 2.680 223 V HA 0.285 4.406 4.120 0.002 0.000 0.309 223 V C -0.461 175.669 176.094 0.061 0.000 1.052 223 V CA -0.811 61.504 62.300 0.026 0.000 0.908 223 V CB 2.317 34.159 31.823 0.032 0.000 1.001 223 V HN 0.425 nan 8.190 nan 0.000 0.431 224 V N 6.100 126.036 119.914 0.036 0.000 2.394 224 V HA 0.490 4.611 4.120 0.002 0.000 0.282 224 V C -0.034 176.135 176.094 0.125 0.000 1.031 224 V CA -0.321 62.038 62.300 0.099 0.000 0.881 224 V CB 1.431 33.244 31.823 -0.017 0.000 0.982 224 V HN 0.616 nan 8.190 nan 0.000 0.451 225 I N 4.999 125.670 120.570 0.169 0.000 2.498 225 I HA 0.627 4.798 4.170 0.002 0.000 0.301 225 I C 0.215 176.403 176.117 0.119 0.000 0.984 225 I CA -0.329 61.038 61.300 0.111 0.000 1.204 225 I CB 1.650 39.691 38.000 0.067 0.000 1.362 225 I HN 0.855 nan 8.210 nan 0.000 0.471 226 E N 0.000 120.227 120.200 0.045 0.000 2.725 226 E HA 0.000 4.351 4.350 0.002 0.000 0.291 226 E CA 0.000 56.367 56.400 -0.054 0.000 0.976 226 E CB 0.000 29.744 29.700 0.074 0.000 0.812 226 E HN 0.000 nan 8.360 nan 0.000 0.440