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 3mhl_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLIQF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASFK 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 0.000 175.346 175.328 0.030 0.000 0.993 4 H CA 0.000 56.055 56.048 0.012 0.000 1.023 4 H CB 0.000 29.766 29.762 0.006 0.000 1.292 5 W N 1.632 123.078 121.300 0.243 0.000 2.161 5 W HA 0.535 5.189 4.660 -0.010 0.000 0.344 5 W C -0.318 176.235 176.519 0.056 0.000 1.262 5 W CA 0.245 57.644 57.345 0.090 0.000 1.270 5 W CB -0.069 29.278 29.460 -0.187 0.000 1.126 5 W HN 0.718 nan 8.180 nan 0.000 0.598 6 G N 1.014 109.951 108.800 0.228 0.000 2.604 6 G HA2 0.339 4.270 3.960 -0.049 0.000 0.242 6 G HA3 0.339 4.270 3.960 -0.049 0.000 0.242 6 G C -1.846 173.022 174.900 -0.054 0.000 1.208 6 G CA -0.697 44.328 45.100 -0.124 0.000 0.912 6 G HN 0.444 nan 8.290 nan 0.000 0.502 7 Y N 0.995 121.256 120.300 -0.064 0.000 2.682 7 Y HA 0.472 4.985 4.550 -0.063 0.000 0.251 7 Y C 1.481 177.294 175.900 -0.145 0.000 1.172 7 Y CA -0.118 57.947 58.100 -0.059 0.000 1.186 7 Y CB 1.018 39.438 38.460 -0.067 0.000 1.216 7 Y HN 0.662 nan 8.280 nan 0.000 0.540 8 G N 0.211 108.986 108.800 -0.041 0.000 2.525 8 G HA2 0.167 4.098 3.960 -0.049 0.000 0.287 8 G HA3 0.167 4.098 3.960 -0.049 0.000 0.287 8 G C 0.601 175.449 174.900 -0.087 0.000 1.350 8 G CA -0.517 44.552 45.100 -0.052 0.000 1.039 8 G HN 0.180 nan 8.290 nan 0.000 0.513 9 K N -1.016 119.295 120.400 -0.150 0.000 2.211 9 K HA -0.010 4.280 4.320 -0.049 0.000 0.203 9 K C 1.782 178.114 176.600 -0.447 0.000 1.050 9 K CA 1.161 57.265 56.287 -0.305 0.000 0.945 9 K CB 0.002 32.241 32.500 -0.435 0.000 0.732 9 K HN 0.443 nan 8.250 nan 0.000 0.451 10 H N -0.580 118.400 119.070 -0.150 0.000 2.648 10 H HA 0.136 4.661 4.556 -0.051 0.000 0.265 10 H C 0.432 175.371 175.328 -0.649 0.000 0.961 10 H CA 0.676 56.488 56.048 -0.394 0.000 1.185 10 H CB 0.562 30.203 29.762 -0.202 0.000 1.449 10 H HN 0.327 nan 8.280 nan 0.000 0.523 11 N N -0.014 118.539 118.700 -0.245 0.000 2.232 11 N HA 0.091 4.802 4.740 -0.049 0.000 0.240 11 N C 0.715 176.339 175.510 0.189 0.000 1.307 11 N CA -0.025 52.998 53.050 -0.046 0.000 0.859 11 N CB 0.075 38.581 38.487 0.032 0.000 1.260 11 N HN 0.035 nan 8.380 nan 0.000 0.501 12 G N 1.016 109.858 108.800 0.070 0.000 2.543 12 G HA2 0.377 4.307 3.960 -0.049 0.000 0.290 12 G HA3 0.377 4.307 3.960 -0.049 0.000 0.290 12 G C -1.532 172.983 174.900 -0.641 0.000 1.310 12 G CA -1.324 43.713 45.100 -0.105 0.000 1.025 12 G HN -0.114 nan 8.290 nan 0.000 0.502 13 P HA -0.176 nan 4.420 nan 0.000 0.217 13 P C 1.780 178.523 177.300 -0.928 0.000 1.151 13 P CA 1.706 63.666 63.100 -1.899 0.000 0.849 13 P CB 0.119 31.115 31.700 -1.173 0.000 0.787 14 E N -1.206 118.701 120.200 -0.489 0.000 2.338 14 E HA -0.216 4.105 4.350 -0.049 0.000 0.197 14 E C 1.433 177.901 176.600 -0.220 0.000 1.007 14 E CA 1.276 57.493 56.400 -0.304 0.000 0.849 14 E CB -1.173 28.349 29.700 -0.296 0.000 0.774 14 E HN 0.463 nan 8.360 nan 0.000 0.506 15 H N -1.157 117.862 119.070 -0.085 0.000 2.544 15 H HA 0.025 4.553 4.556 -0.047 0.000 0.269 15 H C 1.143 176.575 175.328 0.173 0.000 0.970 15 H CA 0.460 56.547 56.048 0.065 0.000 1.219 15 H CB -0.002 29.804 29.762 0.073 0.000 1.421 15 H HN 0.251 nan 8.280 nan 0.000 0.555 16 W N 1.693 123.091 121.300 0.164 0.000 2.392 16 W HA -0.118 4.513 4.660 -0.048 0.000 0.279 16 W C 2.290 178.884 176.519 0.125 0.000 1.225 16 W CA 1.218 58.653 57.345 0.150 0.000 1.233 16 W CB -1.111 28.376 29.460 0.044 0.000 1.122 16 W HN 0.577 nan 8.180 nan 0.000 0.561 17 H N -1.107 118.133 119.070 0.284 0.000 2.491 17 H HA 0.046 4.573 4.556 -0.049 0.000 0.290 17 H C 1.809 177.207 175.328 0.116 0.000 1.050 17 H CA 1.536 57.692 56.048 0.181 0.000 1.309 17 H CB -0.542 29.273 29.762 0.089 0.000 1.392 17 H HN -0.003 nan 8.280 nan 0.000 0.554 18 K N 0.346 120.364 120.400 -0.636 0.000 2.057 18 K HA -0.101 4.190 4.320 -0.049 0.000 0.206 18 K C 1.206 177.665 176.600 -0.236 0.000 1.050 18 K CA 1.503 57.541 56.287 -0.415 0.000 0.935 18 K CB 0.132 32.432 32.500 -0.333 0.000 0.715 18 K HN 0.453 nan 8.250 nan 0.000 0.439 19 D N -0.739 119.515 120.400 -0.245 0.000 2.333 19 D HA 0.017 4.627 4.640 -0.049 0.000 0.208 19 D C -0.346 175.402 176.300 -0.920 0.000 0.984 19 D CA 0.758 54.409 54.000 -0.581 0.000 0.873 19 D CB 0.459 40.832 40.800 -0.712 0.000 0.935 19 D HN 0.062 nan 8.370 nan 0.000 0.521 20 F N -0.383 119.553 119.950 -0.023 0.000 2.931 20 F HA 0.286 4.783 4.527 -0.050 0.000 0.375 20 F C -2.054 173.765 175.800 0.031 0.000 1.243 20 F CA -1.742 56.244 58.000 -0.023 0.000 1.206 20 F CB 1.923 40.868 39.000 -0.092 0.000 1.643 20 F HN -0.281 nan 8.300 nan 0.000 0.593 21 P HA -0.181 nan 4.420 nan 0.000 0.221 21 P C 1.972 179.354 177.300 0.138 0.000 1.145 21 P CA 0.983 64.161 63.100 0.130 0.000 0.795 21 P CB 0.329 32.071 31.700 0.070 0.000 0.775 22 I N -0.173 120.476 120.570 0.131 0.000 2.657 22 I HA -0.206 3.935 4.170 -0.049 0.000 0.261 22 I C 1.883 178.071 176.117 0.119 0.000 1.212 22 I CA 0.567 61.931 61.300 0.106 0.000 1.453 22 I CB -1.012 37.040 38.000 0.087 0.000 1.092 22 I HN -0.138 nan 8.210 nan 0.000 0.452 23 A N -0.024 122.896 122.820 0.168 0.000 1.997 23 A HA -0.253 4.037 4.320 -0.049 0.000 0.221 23 A C 2.091 179.747 177.584 0.119 0.000 1.172 23 A CA 1.835 53.980 52.037 0.179 0.000 0.645 23 A CB -0.558 18.614 19.000 0.287 0.000 0.813 23 A HN 0.546 nan 8.150 nan 0.000 0.454 24 K N -0.287 120.172 120.400 0.099 0.000 2.493 24 K HA 0.249 4.540 4.320 -0.049 0.000 0.207 24 K C 0.882 177.509 176.600 0.044 0.000 1.033 24 K CA 0.112 56.426 56.287 0.045 0.000 1.161 24 K CB 0.514 33.021 32.500 0.013 0.000 0.873 24 K HN 0.389 nan 8.250 nan 0.000 0.491 25 G N 0.871 109.708 108.800 0.061 0.000 2.588 25 G HA2 -0.015 3.915 3.960 -0.049 0.000 0.278 25 G HA3 -0.015 3.915 3.960 -0.049 0.000 0.278 25 G C 0.508 175.440 174.900 0.053 0.000 1.307 25 G CA -0.366 44.768 45.100 0.056 0.000 1.016 25 G HN 0.036 nan 8.290 nan 0.000 0.503 26 E N -0.577 119.655 120.200 0.054 0.000 2.427 26 E HA -0.033 4.288 4.350 -0.049 0.000 0.196 26 E C 1.477 178.124 176.600 0.079 0.000 1.028 26 E CA 0.411 56.845 56.400 0.056 0.000 0.864 26 E CB 0.156 29.886 29.700 0.050 0.000 0.813 26 E HN 0.642 nan 8.360 nan 0.000 0.514 27 R N 0.164 120.723 120.500 0.098 0.000 2.718 27 R HA 0.258 4.569 4.340 -0.049 0.000 0.307 27 R C -0.218 176.185 176.300 0.173 0.000 1.244 27 R CA -0.431 55.755 56.100 0.145 0.000 1.348 27 R CB 0.311 30.696 30.300 0.143 0.000 1.304 27 R HN -0.240 nan 8.270 nan 0.000 0.663 28 Q N 0.934 120.820 119.800 0.144 0.000 2.259 28 Q HA 0.399 4.709 4.340 -0.049 0.000 0.246 28 Q C -0.491 175.602 176.000 0.157 0.000 0.920 28 Q CA -0.110 55.776 55.803 0.139 0.000 0.895 28 Q CB 2.145 30.939 28.738 0.093 0.000 1.220 28 Q HN 0.357 nan 8.270 nan 0.000 0.439 29 S N 2.426 118.213 115.700 0.145 0.000 2.600 29 S HA 0.663 5.104 4.470 -0.049 0.000 0.300 29 S C -2.319 172.247 174.600 -0.057 0.000 1.087 29 S CA -1.142 57.080 58.200 0.036 0.000 0.965 29 S CB 2.017 65.227 63.200 0.016 0.000 1.089 29 S HN 0.445 nan 8.310 nan 0.000 0.496 30 P HA 0.493 nan 4.420 nan 0.000 0.293 30 P C -0.942 176.157 177.300 -0.335 0.000 1.304 30 P CA -0.435 62.300 63.100 -0.608 0.000 0.767 30 P CB 0.535 31.723 31.700 -0.854 0.000 1.247 31 V N -4.393 115.301 119.914 -0.367 0.000 3.130 31 V HA 0.548 4.639 4.120 -0.049 0.000 0.310 31 V C -0.832 175.168 176.094 -0.158 0.000 1.158 31 V CA -1.115 61.036 62.300 -0.247 0.000 1.029 31 V CB 1.479 33.063 31.823 -0.397 0.000 1.057 31 V HN 0.414 nan 8.190 nan 0.000 0.436 32 D N 1.103 121.417 120.400 -0.142 0.000 2.308 32 D HA 0.408 5.019 4.640 -0.049 0.000 0.251 32 D C -0.281 175.911 176.300 -0.181 0.000 1.127 32 D CA -0.080 53.849 54.000 -0.118 0.000 0.876 32 D CB 0.835 41.575 40.800 -0.099 0.000 1.176 32 D HN 0.640 nan 8.370 nan 0.000 0.446 33 I N 3.432 123.873 120.570 -0.215 0.000 2.291 33 I HA 0.108 4.249 4.170 -0.049 0.000 0.292 33 I C 0.046 175.943 176.117 -0.367 0.000 1.064 33 I CA -0.518 60.551 61.300 -0.386 0.000 1.269 33 I CB 0.816 38.418 38.000 -0.663 0.000 1.418 33 I HN 0.365 nan 8.210 nan 0.000 0.485 34 D N 5.307 125.545 120.400 -0.270 0.000 2.393 34 D HA 0.017 4.627 4.640 -0.049 0.000 0.232 34 D C 1.440 177.617 176.300 -0.206 0.000 1.192 34 D CA -0.265 53.631 54.000 -0.174 0.000 0.882 34 D CB 1.063 41.812 40.800 -0.085 0.000 1.038 34 D HN 0.639 nan 8.370 nan 0.000 0.499 35 T N 0.947 115.333 114.554 -0.280 0.000 3.051 35 T HA -0.134 4.187 4.350 -0.049 0.000 0.269 35 T C 1.291 175.851 174.700 -0.234 0.000 1.127 35 T CA 0.929 62.890 62.100 -0.232 0.000 1.107 35 T CB -0.211 68.570 68.868 -0.145 0.000 0.898 35 T HN 0.448 nan 8.240 nan 0.000 0.517 36 H N 1.374 120.457 119.070 0.022 0.000 2.486 36 H HA 0.133 4.660 4.556 -0.049 0.000 0.287 36 H C 2.583 177.918 175.328 0.012 0.000 1.010 36 H CA 1.719 57.781 56.048 0.023 0.000 1.324 36 H CB -0.199 29.570 29.762 0.012 0.000 1.446 36 H HN 0.649 nan 8.280 nan 0.000 0.537 37 T N -1.380 113.225 114.554 0.084 0.000 3.107 37 T HA 0.403 4.724 4.350 -0.049 0.000 0.249 37 T C 1.033 175.749 174.700 0.026 0.000 1.096 37 T CA 0.044 62.172 62.100 0.046 0.000 1.012 37 T CB -0.184 68.700 68.868 0.027 0.000 0.977 37 T HN 0.272 nan 8.240 nan 0.000 0.527 38 A N 1.604 124.436 122.820 0.019 0.000 2.477 38 A HA 0.383 4.673 4.320 -0.049 0.000 0.246 38 A C 0.379 178.002 177.584 0.066 0.000 1.078 38 A CA -0.372 51.699 52.037 0.058 0.000 0.770 38 A CB 0.129 19.206 19.000 0.130 0.000 1.011 38 A HN 0.460 nan 8.150 nan 0.000 0.494 39 K N 2.332 122.772 120.400 0.066 0.000 2.262 39 K HA 0.199 4.490 4.320 -0.049 0.000 0.282 39 K C -0.969 175.652 176.600 0.035 0.000 1.066 39 K CA -0.400 55.916 56.287 0.047 0.000 0.901 39 K CB 0.394 32.911 32.500 0.028 0.000 1.089 39 K HN 0.691 nan 8.250 nan 0.000 0.476 40 Y N 3.638 123.888 120.300 -0.085 0.000 2.620 40 Y HA -0.030 4.491 4.550 -0.049 0.000 0.330 40 Y C -0.399 175.455 175.900 -0.076 0.000 1.186 40 Y CA 0.202 58.223 58.100 -0.131 0.000 1.467 40 Y CB 0.535 38.905 38.460 -0.150 0.000 1.262 40 Y HN 0.515 nan 8.280 nan 0.000 0.550 41 D N 9.132 129.073 120.400 -0.765 0.000 2.404 41 D HA 0.275 4.885 4.640 -0.049 0.000 0.267 41 D C -2.062 173.766 176.300 -0.786 0.000 1.194 41 D CA -2.372 51.247 54.000 -0.635 0.000 0.910 41 D CB 1.231 41.875 40.800 -0.259 0.000 1.090 41 D HN 0.371 nan 8.370 nan 0.000 0.511 42 P HA -0.147 nan 4.420 nan 0.000 0.226 42 P C 1.172 178.360 177.300 -0.187 0.000 1.146 42 P CA 0.578 63.416 63.100 -0.436 0.000 0.773 42 P CB 0.298 31.881 31.700 -0.194 0.000 0.772 43 S N -1.227 114.363 115.700 -0.183 0.000 2.522 43 S HA 0.008 4.449 4.470 -0.049 0.000 0.227 43 S C 0.856 175.424 174.600 -0.053 0.000 0.986 43 S CA -0.221 57.925 58.200 -0.089 0.000 0.929 43 S CB -0.832 62.324 63.200 -0.073 0.000 0.769 43 S HN 0.036 nan 8.310 nan 0.000 0.529 44 L N 2.566 123.748 121.223 -0.069 0.000 2.367 44 L HA 0.302 4.612 4.340 -0.049 0.000 0.275 44 L C 0.346 177.248 176.870 0.054 0.000 1.129 44 L CA -0.343 54.507 54.840 0.016 0.000 0.839 44 L CB 0.842 42.909 42.059 0.013 0.000 1.133 44 L HN 0.159 nan 8.230 nan 0.000 0.453 45 K N 3.943 124.397 120.400 0.090 0.000 2.126 45 K HA 0.328 4.618 4.320 -0.049 0.000 0.257 45 K C -2.291 174.392 176.600 0.138 0.000 1.007 45 K CA -1.660 54.672 56.287 0.076 0.000 0.928 45 K CB 0.340 32.862 32.500 0.037 0.000 1.013 45 K HN 0.270 nan 8.250 nan 0.000 0.473 46 P HA -0.008 nan 4.420 nan 0.000 0.269 46 P C -0.384 176.957 177.300 0.068 0.000 1.209 46 P CA -0.079 63.090 63.100 0.116 0.000 0.776 46 P CB 0.454 32.181 31.700 0.044 0.000 0.876 47 L N 1.596 122.853 121.223 0.056 0.000 2.485 47 L HA 0.085 4.396 4.340 -0.049 0.000 0.275 47 L C 0.778 177.571 176.870 -0.127 0.000 1.207 47 L CA 0.487 55.245 54.840 -0.137 0.000 0.855 47 L CB 0.407 42.333 42.059 -0.222 0.000 1.114 47 L HN 0.385 nan 8.230 nan 0.000 0.485 48 S N 3.573 119.174 115.700 -0.164 0.000 2.520 48 S HA 0.441 4.881 4.470 -0.049 0.000 0.324 48 S C -0.664 173.797 174.600 -0.233 0.000 1.069 48 S CA -0.748 57.358 58.200 -0.157 0.000 1.121 48 S CB 0.777 63.910 63.200 -0.112 0.000 0.971 48 S HN 0.302 nan 8.310 nan 0.000 0.463 49 V N 5.207 124.949 119.914 -0.288 0.000 2.333 49 V HA 0.433 4.524 4.120 -0.049 0.000 0.274 49 V C 0.144 176.002 176.094 -0.393 0.000 1.028 49 V CA -0.540 61.466 62.300 -0.489 0.000 0.851 49 V CB 1.146 32.589 31.823 -0.635 0.000 1.000 49 V HN 0.850 nan 8.190 nan 0.000 0.456 50 S N 4.666 120.209 115.700 -0.261 0.000 2.505 50 S HA 0.471 4.912 4.470 -0.049 0.000 0.280 50 S C -0.188 174.512 174.600 0.167 0.000 1.197 50 S CA -0.337 57.830 58.200 -0.056 0.000 1.138 50 S CB 0.116 63.304 63.200 -0.020 0.000 1.010 50 S HN 0.665 nan 8.310 nan 0.000 0.480 51 Y N 1.441 121.725 120.300 -0.025 0.000 2.500 51 Y HA 0.108 4.630 4.550 -0.047 0.000 0.246 51 Y C 1.712 177.613 175.900 0.002 0.000 1.146 51 Y CA -1.257 56.833 58.100 -0.017 0.000 1.230 51 Y CB -0.168 38.279 38.460 -0.022 0.000 1.214 51 Y HN 0.519 nan 8.280 nan 0.000 0.526 52 D N -0.186 120.299 120.400 0.141 0.000 2.172 52 D HA -0.212 4.399 4.640 -0.049 0.000 0.196 52 D C 0.810 177.154 176.300 0.073 0.000 0.999 52 D CA 1.255 55.303 54.000 0.080 0.000 0.856 52 D CB -0.109 40.719 40.800 0.046 0.000 0.934 52 D HN 0.248 nan 8.370 nan 0.000 0.453 53 Q N 0.221 120.069 119.800 0.079 0.000 2.189 53 Q HA 0.424 4.735 4.340 -0.049 0.000 0.221 53 Q C -0.067 175.987 176.000 0.090 0.000 0.848 53 Q CA -0.304 55.541 55.803 0.070 0.000 1.007 53 Q CB 0.695 29.465 28.738 0.054 0.000 1.116 53 Q HN 0.320 nan 8.270 nan 0.000 0.481 54 A N 0.970 123.853 122.820 0.106 0.000 2.546 54 A HA 0.232 4.522 4.320 -0.049 0.000 0.243 54 A C 0.132 177.864 177.584 0.248 0.000 1.063 54 A CA 0.476 52.611 52.037 0.164 0.000 0.757 54 A CB 0.195 19.269 19.000 0.123 0.000 0.991 54 A HN 0.096 nan 8.150 nan 0.000 0.503 55 T N 2.987 117.730 114.554 0.316 0.000 2.947 55 T HA 0.405 4.726 4.350 -0.049 0.000 0.337 55 T C 0.413 175.185 174.700 0.120 0.000 1.139 55 T CA -0.016 62.208 62.100 0.206 0.000 0.992 55 T CB 0.112 69.054 68.868 0.124 0.000 1.043 55 T HN 0.897 nan 8.240 nan 0.000 0.498 56 S N 3.186 118.789 115.700 -0.162 0.000 2.576 56 S HA 0.431 4.872 4.470 -0.049 0.000 0.276 56 S C 0.901 175.349 174.600 -0.254 0.000 1.339 56 S CA -0.726 57.090 58.200 -0.640 0.000 1.039 56 S CB 0.848 63.687 63.200 -0.601 0.000 0.902 56 S HN 0.573 nan 8.310 nan 0.000 0.516 57 L N 0.815 121.899 121.223 -0.231 0.000 2.586 57 L HA 0.465 4.776 4.340 -0.049 0.000 0.204 57 L C 1.176 178.024 176.870 -0.037 0.000 1.053 57 L CA 0.030 54.816 54.840 -0.091 0.000 0.856 57 L CB 0.100 42.126 42.059 -0.055 0.000 1.192 57 L HN 0.583 nan 8.230 nan 0.000 0.484 58 R N -0.420 120.053 120.500 -0.045 0.000 2.716 58 R HA 0.563 4.874 4.340 -0.049 0.000 0.271 58 R C -1.739 174.517 176.300 -0.073 0.000 1.028 58 R CA -0.631 55.465 56.100 -0.007 0.000 0.883 58 R CB 3.134 33.413 30.300 -0.036 0.000 1.250 58 R HN -0.089 nan 8.270 nan 0.000 0.465 59 I N 2.203 122.705 120.570 -0.114 0.000 2.498 59 I HA 0.448 4.589 4.170 -0.049 0.000 0.290 59 I C -1.702 174.325 176.117 -0.149 0.000 1.032 59 I CA -1.042 60.110 61.300 -0.247 0.000 1.073 59 I CB 1.794 39.426 38.000 -0.613 0.000 1.251 59 I HN 0.458 nan 8.210 nan 0.000 0.426 60 L N 7.954 129.121 121.223 -0.094 0.000 2.408 60 L HA 0.557 4.868 4.340 -0.049 0.000 0.268 60 L C -1.273 175.607 176.870 0.016 0.000 0.986 60 L CA -0.276 54.536 54.840 -0.046 0.000 0.820 60 L CB 1.768 43.800 42.059 -0.044 0.000 1.303 60 L HN 0.602 nan 8.230 nan 0.000 0.411 61 N N 2.717 121.424 118.700 0.011 0.000 2.439 61 N HA 0.208 4.919 4.740 -0.049 0.000 0.249 61 N C -0.311 175.204 175.510 0.008 0.000 1.003 61 N CA -0.265 52.814 53.050 0.049 0.000 0.942 61 N CB 0.715 39.221 38.487 0.032 0.000 1.115 61 N HN 0.760 nan 8.380 nan 0.000 0.505 62 N N 3.033 121.740 118.700 0.013 0.000 2.235 62 N HA 0.163 4.873 4.740 -0.049 0.000 0.209 62 N C 0.996 176.403 175.510 -0.172 0.000 1.122 62 N CA 0.239 53.267 53.050 -0.037 0.000 0.845 62 N CB -0.030 38.470 38.487 0.022 0.000 1.004 62 N HN 0.657 nan 8.380 nan 0.000 0.499 63 G N -0.286 108.432 108.800 -0.135 0.000 2.205 63 G HA2 -0.355 3.575 3.960 -0.049 0.000 0.261 63 G HA3 -0.355 3.575 3.960 -0.049 0.000 0.261 63 G C 0.589 175.330 174.900 -0.266 0.000 0.980 63 G CA 0.817 45.776 45.100 -0.235 0.000 0.632 63 G HN 0.629 nan 8.290 nan 0.000 0.533 64 H N -0.559 118.598 119.070 0.146 0.000 2.735 64 H HA 0.680 5.244 4.556 0.013 0.000 0.250 64 H C 1.258 176.715 175.328 0.216 0.000 0.948 64 H CA 0.870 57.077 56.048 0.266 0.000 1.137 64 H CB 0.758 30.640 29.762 0.200 0.000 1.440 64 H HN 0.900 nan 8.280 nan 0.000 0.444 65 A N 0.537 123.482 122.820 0.208 0.000 2.534 65 A HA 0.540 4.831 4.320 -0.049 0.000 0.300 65 A C -1.724 175.965 177.584 0.175 0.000 1.223 65 A CA -0.808 51.286 52.037 0.096 0.000 0.666 65 A CB 0.446 19.395 19.000 -0.084 0.000 1.316 65 A HN 0.194 nan 8.150 nan 0.000 0.468 66 F N -0.055 120.001 119.950 0.177 0.000 2.469 66 F HA 0.751 5.235 4.527 -0.073 0.000 0.332 66 F C -0.447 175.363 175.800 0.016 0.000 1.103 66 F CA -0.868 57.148 58.000 0.028 0.000 0.979 66 F CB 1.051 40.004 39.000 -0.077 0.000 1.137 66 F HN 0.483 nan 8.300 nan 0.000 0.463 67 N N 1.757 120.484 118.700 0.046 0.000 2.362 67 N HA 0.584 5.295 4.740 -0.049 0.000 0.298 67 N C -1.603 173.797 175.510 -0.183 0.000 1.048 67 N CA -1.054 51.949 53.050 -0.078 0.000 0.858 67 N CB 2.587 41.030 38.487 -0.074 0.000 1.218 67 N HN 0.446 nan 8.380 nan 0.000 0.488 68 V N 1.925 121.566 119.914 -0.455 0.000 2.370 68 V HA 0.205 4.295 4.120 -0.049 0.000 0.279 68 V C -0.095 175.769 176.094 -0.382 0.000 1.029 68 V CA -0.430 61.520 62.300 -0.583 0.000 0.870 68 V CB 0.918 32.084 31.823 -1.094 0.000 0.984 68 V HN 0.673 nan 8.190 nan 0.000 0.451 69 E N 4.072 124.117 120.200 -0.258 0.000 2.204 69 E HA 0.608 4.929 4.350 -0.049 0.000 0.276 69 E C -1.362 175.119 176.600 -0.199 0.000 0.974 69 E CA -0.386 55.956 56.400 -0.097 0.000 0.815 69 E CB 1.872 31.526 29.700 -0.077 0.000 1.119 69 E HN 0.487 nan 8.360 nan 0.000 0.393 70 F N 0.672 120.614 119.950 -0.014 0.000 2.556 70 F HA 0.178 4.676 4.527 -0.049 0.000 0.327 70 F C 0.275 176.102 175.800 0.045 0.000 1.059 70 F CA -1.118 56.896 58.000 0.024 0.000 0.953 70 F CB 1.212 40.221 39.000 0.014 0.000 1.227 70 F HN 0.324 nan 8.300 nan 0.000 0.478 71 D N 1.254 121.792 120.400 0.230 0.000 2.338 71 D HA 0.088 4.698 4.640 -0.049 0.000 0.255 71 D C -0.119 176.301 176.300 0.201 0.000 1.237 71 D CA -0.272 53.831 54.000 0.171 0.000 0.883 71 D CB 0.345 41.216 40.800 0.119 0.000 1.087 71 D HN 0.487 nan 8.370 nan 0.000 0.485 72 D N 1.237 121.778 120.400 0.236 0.000 2.525 72 D HA -0.033 4.577 4.640 -0.049 0.000 0.229 72 D C 0.770 177.251 176.300 0.302 0.000 1.202 72 D CA -0.223 53.941 54.000 0.273 0.000 0.828 72 D CB -0.328 40.771 40.800 0.498 0.000 1.008 72 D HN 0.209 nan 8.370 nan 0.000 0.493 73 S N -1.287 114.538 115.700 0.209 0.000 2.593 73 S HA 0.079 4.520 4.470 -0.049 0.000 0.217 73 S C 0.657 175.336 174.600 0.132 0.000 0.966 73 S CA -0.129 58.181 58.200 0.182 0.000 0.914 73 S CB 0.008 63.286 63.200 0.130 0.000 0.776 73 S HN 0.277 nan 8.310 nan 0.000 0.523 74 Q N -0.049 119.812 119.800 0.100 0.000 2.615 74 Q HA 0.392 4.702 4.340 -0.049 0.000 0.298 74 Q C -1.785 174.229 176.000 0.024 0.000 1.023 74 Q CA -1.011 54.827 55.803 0.059 0.000 0.768 74 Q CB 0.793 29.560 28.738 0.049 0.000 1.500 74 Q HN -0.000 nan 8.270 nan 0.000 0.441 75 D N 1.261 121.660 120.400 -0.002 0.000 2.608 75 D HA 0.099 4.709 4.640 -0.049 0.000 0.224 75 D C 0.071 176.371 176.300 -0.001 0.000 1.123 75 D CA 0.463 54.446 54.000 -0.029 0.000 1.030 75 D CB 0.371 41.148 40.800 -0.039 0.000 1.093 75 D HN 0.306 nan 8.370 nan 0.000 0.497 76 K N 0.189 120.597 120.400 0.014 0.000 2.190 76 K HA 0.243 4.534 4.320 -0.049 0.000 0.202 76 K C 0.566 177.197 176.600 0.052 0.000 1.045 76 K CA 0.301 56.611 56.287 0.039 0.000 0.976 76 K CB 0.632 33.169 32.500 0.061 0.000 0.849 76 K HN 0.137 nan 8.250 nan 0.000 0.468 77 A N 1.896 124.737 122.820 0.034 0.000 2.360 77 A HA 0.452 4.742 4.320 -0.049 0.000 0.309 77 A C -0.628 177.042 177.584 0.144 0.000 1.311 77 A CA -0.663 51.421 52.037 0.077 0.000 0.805 77 A CB 0.529 19.410 19.000 -0.197 0.000 1.144 77 A HN 0.051 nan 8.150 nan 0.000 0.486 78 V N 0.707 120.733 119.914 0.187 0.000 2.864 78 V HA 0.876 4.967 4.120 -0.049 0.000 0.314 78 V C -0.867 175.253 176.094 0.043 0.000 1.073 78 V CA -1.061 61.305 62.300 0.111 0.000 0.956 78 V CB 1.640 33.463 31.823 -0.001 0.000 1.023 78 V HN 0.731 nan 8.190 nan 0.000 0.435 79 L N 4.393 125.577 121.223 -0.065 0.000 2.307 79 L HA 0.819 5.129 4.340 -0.049 0.000 0.284 79 L C -0.095 176.677 176.870 -0.163 0.000 1.023 79 L CA 0.189 54.861 54.840 -0.281 0.000 0.810 79 L CB 1.103 42.731 42.059 -0.717 0.000 1.231 79 L HN 1.109 nan 8.230 nan 0.000 0.423 80 K N 2.942 123.240 120.400 -0.171 0.000 2.428 80 K HA 0.893 5.184 4.320 -0.049 0.000 0.279 80 K C 0.085 176.603 176.600 -0.136 0.000 1.041 80 K CA -0.479 55.746 56.287 -0.102 0.000 0.887 80 K CB 0.693 33.164 32.500 -0.047 0.000 1.535 80 K HN 0.836 nan 8.250 nan 0.000 0.417 81 G N -0.170 108.578 108.800 -0.087 0.000 2.527 81 G HA2 0.006 3.937 3.960 -0.049 0.000 0.268 81 G HA3 0.006 3.937 3.960 -0.049 0.000 0.268 81 G C 0.743 175.577 174.900 -0.110 0.000 1.175 81 G CA 0.958 46.013 45.100 -0.075 0.000 0.962 81 G HN 1.790 nan 8.290 nan 0.000 0.560 82 G N 0.077 108.826 108.800 -0.086 0.000 2.661 82 G HA2 -0.130 3.801 3.960 -0.049 0.000 0.327 82 G HA3 -0.130 3.801 3.960 -0.049 0.000 0.327 82 G C -0.307 174.586 174.900 -0.012 0.000 1.320 82 G CA 2.215 47.262 45.100 -0.089 0.000 0.997 82 G HN 1.523 nan 8.290 nan 0.000 0.543 83 P HA 0.279 nan 4.420 nan 0.000 0.257 83 P C 0.441 177.716 177.300 -0.042 0.000 1.281 83 P CA 0.287 63.388 63.100 0.001 0.000 0.826 83 P CB -0.045 31.670 31.700 0.025 0.000 1.237 84 L N 0.232 121.405 121.223 -0.083 0.000 2.343 84 L HA 0.403 4.714 4.340 -0.049 0.000 0.275 84 L C 0.366 177.254 176.870 0.029 0.000 1.056 84 L CA -0.739 54.073 54.840 -0.047 0.000 0.804 84 L CB 0.781 42.761 42.059 -0.133 0.000 1.203 84 L HN -0.257 nan 8.230 nan 0.000 0.440 85 D N 1.819 122.267 120.400 0.081 0.000 2.177 85 D HA 0.492 5.102 4.640 -0.049 0.000 0.247 85 D C 0.522 176.866 176.300 0.074 0.000 1.063 85 D CA 0.449 54.482 54.000 0.056 0.000 0.867 85 D CB 1.847 42.669 40.800 0.035 0.000 1.168 85 D HN 0.756 nan 8.370 nan 0.000 0.445 86 G N 2.001 110.811 108.800 0.016 0.000 2.752 86 G HA2 -0.183 3.748 3.960 -0.049 0.000 0.234 86 G HA3 -0.183 3.748 3.960 -0.049 0.000 0.234 86 G C -0.489 174.424 174.900 0.022 0.000 1.367 86 G CA -0.464 44.617 45.100 -0.033 0.000 0.879 86 G HN 0.541 nan 8.290 nan 0.000 0.563 87 T N 0.531 115.012 114.554 -0.123 0.000 2.848 87 T HA 0.617 4.937 4.350 -0.049 0.000 0.285 87 T C -1.272 173.299 174.700 -0.215 0.000 0.995 87 T CA -0.160 61.896 62.100 -0.073 0.000 0.970 87 T CB 1.405 70.207 68.868 -0.111 0.000 0.976 87 T HN 0.541 nan 8.240 nan 0.000 0.441 88 Y N 1.511 121.699 120.300 -0.186 0.000 2.350 88 Y HA 0.517 5.037 4.550 -0.050 0.000 0.338 88 Y C 0.671 176.434 175.900 -0.228 0.000 0.961 88 Y CA -1.078 56.898 58.100 -0.206 0.000 1.100 88 Y CB 1.420 39.799 38.460 -0.135 0.000 1.179 88 Y HN 0.326 nan 8.280 nan 0.000 0.454 89 R N 2.398 122.666 120.500 -0.386 0.000 2.368 89 R HA 0.395 4.705 4.340 -0.049 0.000 0.302 89 R C -0.986 175.170 176.300 -0.239 0.000 1.002 89 R CA -1.164 54.693 56.100 -0.404 0.000 0.929 89 R CB 1.242 31.046 30.300 -0.827 0.000 1.073 89 R HN 0.554 nan 8.270 nan 0.000 0.464 90 L N 4.445 125.617 121.223 -0.086 0.000 2.418 90 L HA 0.078 4.388 4.340 -0.049 0.000 0.274 90 L C 0.597 177.391 176.870 -0.128 0.000 1.135 90 L CA 0.830 55.492 54.840 -0.296 0.000 0.870 90 L CB 0.435 42.166 42.059 -0.546 0.000 1.154 90 L HN 0.786 nan 8.230 nan 0.000 0.462 91 I N 2.829 123.401 120.570 0.005 0.000 3.172 91 I HA 0.145 4.286 4.170 -0.049 0.000 0.278 91 I C -0.184 176.034 176.117 0.167 0.000 1.174 91 I CA 0.111 61.524 61.300 0.189 0.000 1.445 91 I CB 0.264 38.465 38.000 0.335 0.000 1.175 91 I HN 0.902 nan 8.210 nan 0.000 0.447 92 Q N 0.361 120.211 119.800 0.082 0.000 2.578 92 Q HA 0.373 4.684 4.340 -0.049 0.000 0.284 92 Q C -1.259 174.815 176.000 0.123 0.000 0.960 92 Q CA -0.834 55.047 55.803 0.130 0.000 0.809 92 Q CB 1.291 30.041 28.738 0.019 0.000 1.462 92 Q HN 0.150 nan 8.270 nan 0.000 0.392 93 F N -0.869 119.157 119.950 0.127 0.000 2.577 93 F HA 0.925 5.427 4.527 -0.041 0.000 0.318 93 F C -0.712 175.032 175.800 -0.094 0.000 1.065 93 F CA -0.615 57.350 58.000 -0.058 0.000 0.929 93 F CB 1.870 40.792 39.000 -0.130 0.000 1.237 93 F HN 0.868 nan 8.300 nan 0.000 0.468 94 H N -0.532 118.542 119.070 0.006 0.000 2.933 94 H HA 0.639 5.168 4.556 -0.044 0.000 0.310 94 H C -2.265 172.823 175.328 -0.401 0.000 1.351 94 H CA -1.230 54.678 56.048 -0.233 0.000 1.137 94 H CB 1.754 31.406 29.762 -0.182 0.000 1.853 94 H HN 0.687 nan 8.280 nan 0.000 0.539 95 F N -0.255 119.545 119.950 -0.249 0.000 2.620 95 F HA 0.472 4.964 4.527 -0.057 0.000 0.320 95 F C 0.099 175.791 175.800 -0.180 0.000 1.069 95 F CA -0.695 57.242 58.000 -0.105 0.000 0.953 95 F CB 2.050 41.047 39.000 -0.005 0.000 1.322 95 F HN 0.418 nan 8.300 nan 0.000 0.479 96 H N -0.063 119.271 119.070 0.439 0.000 2.572 96 H HA 0.408 4.938 4.556 -0.044 0.000 0.359 96 H C -1.428 174.172 175.328 0.453 0.000 1.134 96 H CA -0.921 55.259 56.048 0.222 0.000 1.187 96 H CB 2.212 32.102 29.762 0.213 0.000 1.597 96 H HN 0.808 nan 8.280 nan 0.000 0.524 97 W N 0.854 122.387 121.300 0.387 0.000 3.018 97 W HA 0.680 5.298 4.660 -0.070 0.000 0.352 97 W C -0.771 175.961 176.519 0.355 0.000 1.230 97 W CA -1.334 56.217 57.345 0.343 0.000 1.162 97 W CB 0.507 30.206 29.460 0.399 0.000 1.483 97 W HN 0.714 nan 8.180 nan 0.000 0.584 98 G N -0.300 108.808 108.800 0.513 0.000 2.667 98 G HA2 0.427 4.357 3.960 -0.049 0.000 0.310 98 G HA3 0.427 4.357 3.960 -0.049 0.000 0.310 98 G C 0.232 175.378 174.900 0.410 0.000 1.259 98 G CA -0.417 44.933 45.100 0.416 0.000 1.019 98 G HN 0.924 nan 8.290 nan 0.000 0.496 99 S N -1.519 114.374 115.700 0.322 0.000 2.527 99 S HA 0.256 4.697 4.470 -0.049 0.000 0.222 99 S C 0.489 175.202 174.600 0.189 0.000 0.985 99 S CA 0.302 58.651 58.200 0.248 0.000 0.921 99 S CB -0.377 62.948 63.200 0.208 0.000 0.772 99 S HN 0.293 nan 8.310 nan 0.000 0.529 100 L N 0.206 121.535 121.223 0.177 0.000 2.409 100 L HA 0.519 4.830 4.340 -0.049 0.000 0.255 100 L C -0.060 176.872 176.870 0.104 0.000 1.027 100 L CA -0.716 54.195 54.840 0.118 0.000 0.834 100 L CB 0.985 43.099 42.059 0.093 0.000 1.426 100 L HN -0.272 nan 8.230 nan 0.000 0.411 101 D N 0.742 121.180 120.400 0.064 0.000 2.264 101 D HA -0.060 4.551 4.640 -0.049 0.000 0.208 101 D C 1.768 178.080 176.300 0.020 0.000 0.966 101 D CA 1.422 55.449 54.000 0.045 0.000 0.864 101 D CB 0.058 40.871 40.800 0.022 0.000 0.933 101 D HN 0.832 nan 8.370 nan 0.000 0.499 102 G N -0.058 108.747 108.800 0.009 0.000 2.848 102 G HA2 -0.060 3.871 3.960 -0.049 0.000 0.208 102 G HA3 -0.060 3.871 3.960 -0.049 0.000 0.208 102 G C 0.552 175.410 174.900 -0.069 0.000 1.152 102 G CA 0.120 45.201 45.100 -0.032 0.000 0.789 102 G HN 0.375 nan 8.290 nan 0.000 0.531 103 Q N -3.423 116.345 119.800 -0.054 0.000 2.590 103 Q HA 0.605 4.916 4.340 -0.049 0.000 0.295 103 Q C 0.117 175.990 176.000 -0.212 0.000 0.973 103 Q CA -0.468 55.210 55.803 -0.208 0.000 0.768 103 Q CB 1.479 30.134 28.738 -0.137 0.000 1.479 103 Q HN 0.369 nan 8.270 nan 0.000 0.419 104 G N 0.510 108.934 108.800 -0.627 0.000 3.505 104 G HA2 -0.170 3.760 3.960 -0.049 0.000 0.210 104 G HA3 -0.170 3.760 3.960 -0.049 0.000 0.210 104 G C 0.086 174.823 174.900 -0.271 0.000 1.047 104 G CA 0.064 44.953 45.100 -0.353 0.000 0.884 104 G HN 1.159 nan 8.290 nan 0.000 0.434 105 S N 0.674 116.275 115.700 -0.164 0.000 2.579 105 S HA 0.492 4.933 4.470 -0.049 0.000 0.275 105 S C 0.918 175.498 174.600 -0.032 0.000 1.345 105 S CA 0.852 59.097 58.200 0.075 0.000 1.031 105 S CB 1.796 65.212 63.200 0.360 0.000 0.892 105 S HN 0.415 nan 8.310 nan 0.000 0.529 106 E N 1.240 121.529 120.200 0.149 0.000 2.065 106 E HA 0.017 4.338 4.350 -0.049 0.000 0.191 106 E C -0.053 176.548 176.600 0.001 0.000 0.960 106 E CA 0.499 56.949 56.400 0.084 0.000 0.824 106 E CB -0.249 29.449 29.700 -0.003 0.000 0.793 106 E HN 0.808 nan 8.360 nan 0.000 0.459 107 H N 0.919 120.090 119.070 0.169 0.000 2.790 107 H HA 0.086 4.612 4.556 -0.050 0.000 0.358 107 H C 0.177 175.664 175.328 0.264 0.000 1.103 107 H CA 0.526 56.690 56.048 0.193 0.000 1.426 107 H CB 0.767 30.680 29.762 0.252 0.000 1.424 107 H HN 0.053 nan 8.280 nan 0.000 0.599 108 T N -0.891 113.775 114.554 0.187 0.000 2.930 108 T HA 0.633 4.954 4.350 -0.049 0.000 0.290 108 T C -0.686 173.983 174.700 -0.051 0.000 1.052 108 T CA -1.031 61.082 62.100 0.022 0.000 1.017 108 T CB 1.320 70.155 68.868 -0.055 0.000 1.137 108 T HN 0.271 nan 8.240 nan 0.000 0.511 109 V N 2.242 122.065 119.914 -0.152 0.000 2.376 109 V HA 0.338 4.429 4.120 -0.049 0.000 0.287 109 V C -0.600 175.401 176.094 -0.156 0.000 1.015 109 V CA -0.696 61.485 62.300 -0.198 0.000 0.834 109 V CB 0.809 32.545 31.823 -0.145 0.000 1.001 109 V HN 1.108 nan 8.190 nan 0.000 0.428 110 D N 5.005 125.313 120.400 -0.153 0.000 2.686 110 D HA -0.182 4.429 4.640 -0.049 0.000 0.235 110 D C 1.084 177.336 176.300 -0.081 0.000 1.160 110 D CA 0.934 54.882 54.000 -0.086 0.000 0.645 110 D CB -0.428 40.347 40.800 -0.041 0.000 1.039 110 D HN 0.830 nan 8.370 nan 0.000 0.423 111 K N -2.694 117.650 120.400 -0.094 0.000 3.547 111 K HA -0.260 4.031 4.320 -0.049 0.000 0.309 111 K C 0.595 177.123 176.600 -0.121 0.000 1.324 111 K CA 1.302 57.536 56.287 -0.088 0.000 0.988 111 K CB -1.164 31.299 32.500 -0.061 0.000 1.261 111 K HN 0.562 nan 8.250 nan 0.000 0.444 112 K N 2.560 122.860 120.400 -0.166 0.000 2.339 112 K HA 0.117 4.407 4.320 -0.049 0.000 0.286 112 K C -0.330 176.089 176.600 -0.303 0.000 1.050 112 K CA 0.087 56.219 56.287 -0.257 0.000 0.956 112 K CB 0.516 32.810 32.500 -0.344 0.000 0.990 112 K HN -0.004 nan 8.250 nan 0.000 0.475 113 K N 3.469 123.692 120.400 -0.294 0.000 2.143 113 K HA 0.180 4.470 4.320 -0.049 0.000 0.272 113 K C -0.709 175.703 176.600 -0.314 0.000 1.001 113 K CA -0.530 55.598 56.287 -0.266 0.000 0.915 113 K CB 0.823 33.139 32.500 -0.306 0.000 1.047 113 K HN 0.392 nan 8.250 nan 0.000 0.458 114 Y N -0.252 119.952 120.300 -0.160 0.000 2.480 114 Y HA 0.210 4.730 4.550 -0.050 0.000 0.323 114 Y C 1.380 177.272 175.900 -0.014 0.000 1.267 114 Y CA -0.274 57.786 58.100 -0.066 0.000 1.336 114 Y CB 1.159 39.626 38.460 0.012 0.000 1.361 114 Y HN 0.734 nan 8.280 nan 0.000 0.518 115 A N 0.681 123.634 122.820 0.221 0.000 2.067 115 A HA 0.375 4.666 4.320 -0.049 0.000 0.219 115 A C 0.717 178.450 177.584 0.248 0.000 1.158 115 A CA 1.596 53.730 52.037 0.162 0.000 0.661 115 A CB -0.548 18.527 19.000 0.125 0.000 0.801 115 A HN 0.752 nan 8.150 nan 0.000 0.452 116 A N -1.775 121.241 122.820 0.327 0.000 2.540 116 A HA 0.657 4.947 4.320 -0.049 0.000 0.291 116 A C -1.082 176.766 177.584 0.441 0.000 1.083 116 A CA -0.217 52.081 52.037 0.436 0.000 0.650 116 A CB 0.632 19.952 19.000 0.534 0.000 1.292 116 A HN 0.213 nan 8.150 nan 0.000 0.435 117 E N -0.054 120.419 120.200 0.454 0.000 2.291 117 E HA 0.504 4.824 4.350 -0.049 0.000 0.276 117 E C -1.995 174.704 176.600 0.165 0.000 0.896 117 E CA -0.631 55.937 56.400 0.280 0.000 0.774 117 E CB 1.759 31.582 29.700 0.205 0.000 1.227 117 E HN 0.809 nan 8.360 nan 0.000 0.413 118 L N 4.349 125.604 121.223 0.053 0.000 2.307 118 L HA 0.450 4.761 4.340 -0.049 0.000 0.282 118 L C -1.453 175.314 176.870 -0.172 0.000 1.051 118 L CA -0.047 54.623 54.840 -0.285 0.000 0.804 118 L CB 1.050 42.947 42.059 -0.269 0.000 1.197 118 L HN 0.636 nan 8.230 nan 0.000 0.431 119 H N 5.265 124.151 119.070 -0.307 0.000 2.646 119 H HA 0.477 5.003 4.556 -0.051 0.000 0.328 119 H C -1.110 174.100 175.328 -0.197 0.000 0.998 119 H CA -0.814 55.131 56.048 -0.172 0.000 1.225 119 H CB 1.505 31.154 29.762 -0.189 0.000 1.457 119 H HN 0.500 nan 8.280 nan 0.000 0.505 120 L N 4.691 125.955 121.223 0.067 0.000 2.262 120 L HA 0.295 4.606 4.340 -0.049 0.000 0.288 120 L C -0.535 176.278 176.870 -0.095 0.000 1.035 120 L CA -0.656 54.191 54.840 0.012 0.000 0.820 120 L CB 1.155 43.287 42.059 0.122 0.000 1.204 120 L HN 0.351 nan 8.230 nan 0.000 0.424 121 V N 2.783 122.597 119.914 -0.166 0.000 2.427 121 V HA 0.423 4.513 4.120 -0.049 0.000 0.286 121 V C -0.613 175.384 176.094 -0.162 0.000 1.034 121 V CA -0.630 61.650 62.300 -0.035 0.000 0.893 121 V CB 1.198 33.104 31.823 0.139 0.000 0.982 121 V HN 0.638 nan 8.190 nan 0.000 0.452 122 H N 3.327 122.486 119.070 0.147 0.000 2.806 122 H HA 0.613 5.142 4.556 -0.046 0.000 0.367 122 H C -0.866 174.670 175.328 0.348 0.000 1.136 122 H CA -0.631 55.509 56.048 0.153 0.000 1.178 122 H CB 1.581 31.381 29.762 0.062 0.000 1.718 122 H HN 0.776 nan 8.280 nan 0.000 0.540 123 W N 1.260 122.793 121.300 0.389 0.000 2.706 123 W HA 0.460 5.089 4.660 -0.050 0.000 0.346 123 W C -0.638 175.911 176.519 0.049 0.000 1.071 123 W CA -0.898 56.613 57.345 0.276 0.000 1.206 123 W CB 0.940 30.528 29.460 0.214 0.000 1.413 123 W HN 0.443 nan 8.180 nan 0.000 0.542 124 N N 2.686 121.424 118.700 0.064 0.000 2.452 124 N HA 0.011 4.722 4.740 -0.049 0.000 0.266 124 N C 0.559 175.976 175.510 -0.155 0.000 1.175 124 N CA 0.509 53.204 53.050 -0.591 0.000 0.945 124 N CB 1.022 39.243 38.487 -0.444 0.000 1.063 124 N HN 0.519 nan 8.380 nan 0.000 0.472 128 Y N 1.549 121.894 120.300 0.075 0.000 2.458 128 Y HA 0.353 4.874 4.550 -0.049 0.000 0.256 128 Y C 1.786 177.705 175.900 0.032 0.000 1.159 128 Y CA 0.519 58.640 58.100 0.035 0.000 1.261 128 Y CB 1.128 39.586 38.460 -0.004 0.000 1.119 128 Y HN 0.427 nan 8.280 nan 0.000 0.524 129 G N 0.600 109.558 108.800 0.263 0.000 2.435 129 G HA2 -0.343 3.588 3.960 -0.049 0.000 0.245 129 G HA3 -0.343 3.588 3.960 -0.049 0.000 0.245 129 G C 0.026 174.863 174.900 -0.104 0.000 1.073 129 G CA 0.943 46.156 45.100 0.188 0.000 0.638 129 G HN 0.476 nan 8.290 nan 0.000 0.521 130 D N -2.094 118.020 120.400 -0.476 0.000 2.665 130 D HA 0.477 5.087 4.640 -0.049 0.000 0.287 130 D C 0.537 176.155 176.300 -1.136 0.000 1.266 130 D CA -0.321 52.984 54.000 -1.159 0.000 0.830 130 D CB -0.134 40.343 40.800 -0.538 0.000 1.356 130 D HN 0.262 nan 8.370 nan 0.000 0.437 131 F N 0.948 120.078 119.950 -1.366 0.000 2.113 131 F HA 0.126 4.628 4.527 -0.043 0.000 0.297 131 F C 2.217 177.792 175.800 -0.376 0.000 1.103 131 F CA 2.485 59.986 58.000 -0.831 0.000 1.248 131 F CB -0.413 38.249 39.000 -0.563 0.000 0.999 131 F HN 0.508 nan 8.300 nan 0.000 0.475 132 G N 0.484 109.180 108.800 -0.172 0.000 2.450 132 G HA2 -0.227 3.703 3.960 -0.049 0.000 0.220 132 G HA3 -0.227 3.703 3.960 -0.049 0.000 0.220 132 G C 1.750 176.504 174.900 -0.243 0.000 1.130 132 G CA 0.733 45.746 45.100 -0.144 0.000 0.760 132 G HN 0.210 nan 8.290 nan 0.000 0.557 133 K N 0.658 120.905 120.400 -0.255 0.000 2.098 133 K HA 0.201 4.492 4.320 -0.049 0.000 0.203 133 K C 2.935 179.346 176.600 -0.315 0.000 1.051 133 K CA 0.925 57.078 56.287 -0.223 0.000 0.957 133 K CB -0.694 31.728 32.500 -0.129 0.000 0.738 133 K HN 0.220 nan 8.250 nan 0.000 0.447 134 A N 1.828 124.464 122.820 -0.306 0.000 1.917 134 A HA -0.163 4.128 4.320 -0.049 0.000 0.219 134 A C 2.311 179.658 177.584 -0.396 0.000 1.182 134 A CA 2.249 54.117 52.037 -0.281 0.000 0.633 134 A CB -0.994 18.012 19.000 0.011 0.000 0.819 134 A HN 0.174 nan 8.150 nan 0.000 0.448 135 V N -2.512 117.095 119.914 -0.512 0.000 2.867 135 V HA -0.217 3.874 4.120 -0.049 0.000 0.260 135 V C 1.635 177.564 176.094 -0.275 0.000 1.099 135 V CA 2.055 64.103 62.300 -0.420 0.000 1.122 135 V CB -1.145 30.389 31.823 -0.481 0.000 0.708 135 V HN 0.653 nan 8.190 nan 0.000 0.490 136 Q N 0.271 119.900 119.800 -0.284 0.000 2.365 136 Q HA 0.186 4.496 4.340 -0.049 0.000 0.203 136 Q C 0.047 175.897 176.000 -0.250 0.000 0.929 136 Q CA 0.171 55.842 55.803 -0.220 0.000 0.948 136 Q CB 0.176 28.796 28.738 -0.196 0.000 1.043 136 Q HN 0.685 nan 8.270 nan 0.000 0.505 137 Q N 0.121 119.725 119.800 -0.327 0.000 2.387 137 Q HA 0.222 4.532 4.340 -0.049 0.000 0.273 137 Q C -2.000 173.903 176.000 -0.162 0.000 1.089 137 Q CA -2.212 53.391 55.803 -0.333 0.000 0.824 137 Q CB 1.319 29.615 28.738 -0.737 0.000 1.367 137 Q HN -0.104 nan 8.270 nan 0.000 0.443 138 P HA -0.111 nan 4.420 nan 0.000 0.223 138 P C 0.068 177.387 177.300 0.033 0.000 1.151 138 P CA 1.163 64.257 63.100 -0.010 0.000 0.787 138 P CB 0.386 32.094 31.700 0.013 0.000 0.788 139 D N -1.115 119.336 120.400 0.086 0.000 2.643 139 D HA 0.148 4.759 4.640 -0.049 0.000 0.244 139 D C 1.528 178.004 176.300 0.294 0.000 1.257 139 D CA -0.549 53.561 54.000 0.184 0.000 0.831 139 D CB -0.855 40.073 40.800 0.213 0.000 1.043 139 D HN 0.008 nan 8.370 nan 0.000 0.488 140 G N 0.161 109.052 108.800 0.152 0.000 2.430 140 G HA2 0.137 4.067 3.960 -0.049 0.000 0.216 140 G HA3 0.137 4.067 3.960 -0.049 0.000 0.216 140 G C 0.629 175.699 174.900 0.284 0.000 1.146 140 G CA 0.271 45.456 45.100 0.141 0.000 0.793 140 G HN 0.295 nan 8.290 nan 0.000 0.537 141 L N -0.403 120.965 121.223 0.241 0.000 2.354 141 L HA 0.743 5.053 4.340 -0.049 0.000 0.264 141 L C -0.778 176.110 176.870 0.030 0.000 1.008 141 L CA -1.176 53.803 54.840 0.233 0.000 0.819 141 L CB 2.496 44.587 42.059 0.053 0.000 1.339 141 L HN 0.027 nan 8.230 nan 0.000 0.420 142 A N 1.890 124.644 122.820 -0.109 0.000 2.353 142 A HA 0.747 5.037 4.320 -0.049 0.000 0.299 142 A C -1.120 176.300 177.584 -0.274 0.000 1.089 142 A CA -0.438 51.312 52.037 -0.478 0.000 0.736 142 A CB 1.521 19.918 19.000 -1.005 0.000 1.195 142 A HN 0.337 nan 8.150 nan 0.000 0.447 143 V N 3.410 123.006 119.914 -0.531 0.000 2.409 143 V HA 0.398 4.489 4.120 -0.049 0.000 0.291 143 V C -0.585 175.317 176.094 -0.321 0.000 1.020 143 V CA -0.529 61.470 62.300 -0.501 0.000 0.848 143 V CB 1.413 32.557 31.823 -1.131 0.000 0.990 143 V HN 0.814 nan 8.190 nan 0.000 0.430 144 L N 5.218 126.424 121.223 -0.028 0.000 2.257 144 L HA 0.807 5.118 4.340 -0.049 0.000 0.290 144 L C 0.545 177.505 176.870 0.151 0.000 1.044 144 L CA 0.351 55.211 54.840 0.032 0.000 0.810 144 L CB 0.832 42.925 42.059 0.057 0.000 1.193 144 L HN 0.698 nan 8.230 nan 0.000 0.425 145 G N 6.404 115.326 108.800 0.204 0.000 2.343 145 G HA2 0.641 4.572 3.960 -0.049 0.000 0.319 145 G HA3 0.641 4.572 3.960 -0.049 0.000 0.319 145 G C -0.923 173.942 174.900 -0.058 0.000 1.126 145 G CA -0.425 44.823 45.100 0.247 0.000 0.889 145 G HN 0.599 nan 8.290 nan 0.000 0.457 146 I N 1.772 122.281 120.570 -0.102 0.000 2.512 146 I HA 0.271 4.411 4.170 -0.049 0.000 0.287 146 I C -0.823 175.206 176.117 -0.146 0.000 1.069 146 I CA -0.655 60.561 61.300 -0.140 0.000 1.056 146 I CB 2.068 40.058 38.000 -0.017 0.000 1.229 146 I HN 0.265 nan 8.210 nan 0.000 0.429 147 F N 5.968 125.895 119.950 -0.038 0.000 2.471 147 F HA 0.294 4.791 4.527 -0.049 0.000 0.353 147 F C 0.026 175.773 175.800 -0.087 0.000 1.113 147 F CA -0.270 57.622 58.000 -0.179 0.000 1.262 147 F CB 0.427 38.952 39.000 -0.792 0.000 1.146 147 F HN 0.154 nan 8.300 nan 0.000 0.578 148 L N 3.801 125.185 121.223 0.268 0.000 2.296 148 L HA 0.427 4.737 4.340 -0.049 0.000 0.286 148 L C -0.118 176.919 176.870 0.279 0.000 1.023 148 L CA -0.730 54.253 54.840 0.238 0.000 0.812 148 L CB 1.428 43.638 42.059 0.251 0.000 1.223 148 L HN 0.600 nan 8.230 nan 0.000 0.421 149 K N 1.898 122.442 120.400 0.239 0.000 2.295 149 K HA 0.810 5.101 4.320 -0.049 0.000 0.239 149 K C -1.181 175.486 176.600 0.112 0.000 0.991 149 K CA -0.912 55.514 56.287 0.232 0.000 0.845 149 K CB 1.917 34.581 32.500 0.275 0.000 1.197 149 K HN 0.166 nan 8.250 nan 0.000 0.441 150 V N 1.285 121.241 119.914 0.071 0.000 2.432 150 V HA 0.536 4.627 4.120 -0.049 0.000 0.275 150 V C 0.483 176.590 176.094 0.022 0.000 1.043 150 V CA 0.571 62.885 62.300 0.023 0.000 0.925 150 V CB 0.458 32.283 31.823 0.003 0.000 0.985 150 V HN 1.106 nan 8.190 nan 0.000 0.466 151 G N 3.448 112.254 108.800 0.010 0.000 2.818 151 G HA2 0.238 4.168 3.960 -0.049 0.000 0.109 151 G HA3 0.238 4.168 3.960 -0.049 0.000 0.109 151 G C -0.360 174.541 174.900 0.002 0.000 1.206 151 G CA 0.003 45.109 45.100 0.010 0.000 1.243 151 G HN 0.611 nan 8.290 nan 0.000 0.609 152 S N 0.903 116.608 115.700 0.008 0.000 2.572 152 S HA 0.568 5.009 4.470 -0.049 0.000 0.279 152 S C 0.758 175.359 174.600 0.002 0.000 1.341 152 S CA 0.177 58.380 58.200 0.004 0.000 1.043 152 S CB 1.286 64.492 63.200 0.009 0.000 0.887 152 S HN 1.469 nan 8.310 nan 0.000 0.516 153 A N 1.568 124.386 122.820 -0.003 0.000 2.492 153 A HA 0.324 4.615 4.320 -0.049 0.000 0.236 153 A C 0.349 177.942 177.584 0.014 0.000 1.078 153 A CA -0.016 52.018 52.037 -0.005 0.000 0.773 153 A CB -0.072 18.924 19.000 -0.007 0.000 1.023 153 A HN 0.641 nan 8.150 nan 0.000 0.504 154 K N 2.002 122.416 120.400 0.024 0.000 2.347 154 K HA 0.458 4.749 4.320 -0.049 0.000 0.262 154 K C -2.276 174.366 176.600 0.070 0.000 1.052 154 K CA -2.217 54.103 56.287 0.055 0.000 0.946 154 K CB 1.179 33.728 32.500 0.082 0.000 1.220 154 K HN 0.270 nan 8.250 nan 0.000 0.450 155 P HA -0.083 nan 4.420 nan 0.000 0.216 155 P C 0.906 178.266 177.300 0.101 0.000 1.150 155 P CA 0.975 64.113 63.100 0.062 0.000 0.837 155 P CB 0.295 32.020 31.700 0.041 0.000 0.786 156 G N -0.584 108.282 108.800 0.110 0.000 2.559 156 G HA2 -0.169 3.761 3.960 -0.049 0.000 0.216 156 G HA3 -0.169 3.761 3.960 -0.049 0.000 0.216 156 G C 1.256 176.359 174.900 0.338 0.000 1.126 156 G CA 0.139 45.325 45.100 0.144 0.000 0.778 156 G HN 0.249 nan 8.290 nan 0.000 0.543 157 L N -0.277 121.129 121.223 0.305 0.000 2.529 157 L HA 0.309 4.619 4.340 -0.049 0.000 0.223 157 L C 2.445 179.496 176.870 0.302 0.000 1.113 157 L CA 0.958 56.018 54.840 0.366 0.000 0.861 157 L CB 0.136 42.338 42.059 0.239 0.000 1.012 157 L HN 0.200 nan 8.230 nan 0.000 0.461 158 Q N 0.097 120.033 119.800 0.226 0.000 2.167 158 Q HA -0.189 4.122 4.340 -0.049 0.000 0.202 158 Q C 2.008 178.129 176.000 0.202 0.000 0.970 158 Q CA 1.700 57.597 55.803 0.156 0.000 0.855 158 Q CB -0.035 28.761 28.738 0.097 0.000 0.911 158 Q HN 0.452 nan 8.270 nan 0.000 0.438 159 K N -0.822 119.767 120.400 0.315 0.000 2.152 159 K HA -0.127 4.163 4.320 -0.049 0.000 0.206 159 K C 1.933 178.788 176.600 0.424 0.000 1.048 159 K CA 1.447 57.950 56.287 0.359 0.000 0.933 159 K CB -0.112 32.658 32.500 0.450 0.000 0.721 159 K HN 0.102 nan 8.250 nan 0.000 0.447 160 V N 0.892 121.035 119.914 0.381 0.000 2.270 160 V HA -0.200 3.891 4.120 -0.049 0.000 0.245 160 V C 2.292 178.348 176.094 -0.064 0.000 1.043 160 V CA 1.351 63.717 62.300 0.110 0.000 1.014 160 V CB -0.259 31.637 31.823 0.122 0.000 0.645 160 V HN 0.063 nan 8.190 nan 0.000 0.447 161 V N 0.371 120.298 119.914 0.023 0.000 2.332 161 V HA -0.283 3.808 4.120 -0.049 0.000 0.248 161 V C 2.219 178.270 176.094 -0.072 0.000 1.055 161 V CA 2.262 64.534 62.300 -0.047 0.000 1.038 161 V CB -0.680 31.127 31.823 -0.026 0.000 0.651 161 V HN 0.589 nan 8.190 nan 0.000 0.450 162 D N -0.785 119.613 120.400 -0.003 0.000 2.264 162 D HA -0.096 4.515 4.640 -0.049 0.000 0.208 162 D C 1.896 178.183 176.300 -0.022 0.000 0.966 162 D CA 0.946 54.945 54.000 -0.002 0.000 0.864 162 D CB 0.111 40.937 40.800 0.043 0.000 0.933 162 D HN 0.376 nan 8.370 nan 0.000 0.499 163 V N 0.525 120.412 119.914 -0.045 0.000 3.235 163 V HA -0.010 4.081 4.120 -0.049 0.000 0.259 163 V C 2.140 178.122 176.094 -0.186 0.000 1.133 163 V CA 0.336 62.590 62.300 -0.077 0.000 1.128 163 V CB -0.072 31.734 31.823 -0.027 0.000 0.757 163 V HN 0.135 nan 8.190 nan 0.000 0.469 164 L N 0.958 122.022 121.223 -0.265 0.000 2.127 164 L HA -0.184 4.127 4.340 -0.049 0.000 0.211 164 L C 2.456 179.209 176.870 -0.195 0.000 1.089 164 L CA 2.177 56.820 54.840 -0.328 0.000 0.757 164 L CB -0.853 40.966 42.059 -0.399 0.000 0.899 164 L HN 0.568 nan 8.230 nan 0.000 0.434 165 D N -0.331 119.990 120.400 -0.131 0.000 2.219 165 D HA -0.184 4.426 4.640 -0.049 0.000 0.205 165 D C 1.981 178.238 176.300 -0.073 0.000 0.970 165 D CA 1.488 55.437 54.000 -0.086 0.000 0.851 165 D CB -0.072 40.691 40.800 -0.062 0.000 0.943 165 D HN 0.420 nan 8.370 nan 0.000 0.488 166 S N 1.001 116.653 115.700 -0.079 0.000 2.481 166 S HA -0.079 4.362 4.470 -0.049 0.000 0.231 166 S C 1.820 176.376 174.600 -0.074 0.000 0.996 166 S CA 0.286 58.448 58.200 -0.063 0.000 0.942 166 S CB -0.813 62.358 63.200 -0.049 0.000 0.768 166 S HN 0.562 nan 8.310 nan 0.000 0.520 167 I N -1.898 118.608 120.570 -0.106 0.000 3.158 167 I HA 0.517 4.658 4.170 -0.049 0.000 0.344 167 I C 1.036 177.107 176.117 -0.077 0.000 1.459 167 I CA -0.768 60.475 61.300 -0.095 0.000 0.956 167 I CB 0.476 38.400 38.000 -0.127 0.000 1.793 167 I HN -0.038 nan 8.210 nan 0.000 0.522 168 K N 1.636 122.000 120.400 -0.060 0.000 2.097 168 K HA -0.039 4.252 4.320 -0.049 0.000 0.206 168 K C 0.769 177.355 176.600 -0.022 0.000 1.049 168 K CA 1.806 58.067 56.287 -0.044 0.000 0.933 168 K CB 0.119 32.598 32.500 -0.035 0.000 0.717 168 K HN 0.706 nan 8.250 nan 0.000 0.442 169 T N -1.618 112.925 114.554 -0.018 0.000 2.950 169 T HA 0.231 4.552 4.350 -0.049 0.000 0.288 169 T C -0.657 174.038 174.700 -0.010 0.000 1.035 169 T CA -1.089 61.007 62.100 -0.006 0.000 1.028 169 T CB 1.702 70.567 68.868 -0.004 0.000 1.109 169 T HN 0.065 nan 8.240 nan 0.000 0.514 170 K N 0.257 120.652 120.400 -0.008 0.000 2.473 170 K HA 0.239 4.529 4.320 -0.049 0.000 0.277 170 K C 1.392 177.971 176.600 -0.035 0.000 1.052 170 K CA 1.434 57.703 56.287 -0.030 0.000 1.114 170 K CB -0.806 31.664 32.500 -0.050 0.000 0.869 170 K HN 1.125 nan 8.250 nan 0.000 0.481 171 G N 3.286 112.063 108.800 -0.038 0.000 2.213 171 G HA2 -0.260 3.671 3.960 -0.049 0.000 0.236 171 G HA3 -0.260 3.671 3.960 -0.049 0.000 0.236 171 G C -0.242 174.640 174.900 -0.030 0.000 0.991 171 G CA 0.065 45.144 45.100 -0.036 0.000 0.629 171 G HN 0.606 nan 8.290 nan 0.000 0.517 172 K N 1.273 121.656 120.400 -0.029 0.000 2.295 172 K HA 0.531 4.822 4.320 -0.049 0.000 0.270 172 K C 0.401 176.978 176.600 -0.039 0.000 1.011 172 K CA 0.679 56.946 56.287 -0.032 0.000 0.953 172 K CB 1.042 33.521 32.500 -0.035 0.000 0.956 172 K HN 0.556 nan 8.250 nan 0.000 0.477 173 S N -0.137 115.539 115.700 -0.040 0.000 2.588 173 S HA 0.820 5.261 4.470 -0.049 0.000 0.275 173 S C -1.340 173.235 174.600 -0.042 0.000 1.130 173 S CA -1.114 57.058 58.200 -0.047 0.000 0.855 173 S CB 2.128 65.305 63.200 -0.039 0.000 1.116 173 S HN 0.661 nan 8.310 nan 0.000 0.472 174 A N 0.955 123.749 122.820 -0.043 0.000 2.515 174 A HA 0.699 4.989 4.320 -0.049 0.000 0.298 174 A C -1.129 176.470 177.584 0.025 0.000 1.059 174 A CA -0.844 51.186 52.037 -0.012 0.000 0.698 174 A CB 0.855 19.846 19.000 -0.015 0.000 1.289 174 A HN 0.810 nan 8.150 nan 0.000 0.404 175 D N 0.216 120.640 120.400 0.039 0.000 2.449 175 D HA 0.256 4.866 4.640 -0.049 0.000 0.236 175 D C -1.092 175.300 176.300 0.153 0.000 1.149 175 D CA 1.457 55.492 54.000 0.057 0.000 0.878 175 D CB 0.607 41.423 40.800 0.027 0.000 1.198 175 D HN 0.363 nan 8.370 nan 0.000 0.446 176 F N 1.317 121.222 119.950 -0.075 0.000 3.020 176 F HA 0.060 4.565 4.527 -0.036 0.000 0.389 176 F C -0.290 175.466 175.800 -0.072 0.000 1.265 176 F CA -0.510 57.444 58.000 -0.077 0.000 1.195 176 F CB 0.450 39.372 39.000 -0.129 0.000 2.250 176 F HN 0.119 nan 8.300 nan 0.000 0.627 177 T N -0.814 113.626 114.554 -0.189 0.000 2.918 177 T HA 0.329 4.650 4.350 -0.049 0.000 0.283 177 T C 0.526 175.102 174.700 -0.208 0.000 1.001 177 T CA -0.381 61.618 62.100 -0.168 0.000 1.041 177 T CB 1.389 70.206 68.868 -0.085 0.000 1.028 177 T HN 0.473 nan 8.240 nan 0.000 0.511 178 N N -0.727 117.902 118.700 -0.117 0.000 2.741 178 N HA -0.182 4.529 4.740 -0.049 0.000 0.250 178 N C -0.778 174.683 175.510 -0.081 0.000 1.115 178 N CA 0.376 53.380 53.050 -0.076 0.000 0.724 178 N CB -1.524 36.919 38.487 -0.072 0.000 1.090 178 N HN 0.734 nan 8.380 nan 0.000 0.558 179 F N 2.276 122.103 119.950 -0.206 0.000 2.438 179 F HA 0.233 4.736 4.527 -0.040 0.000 0.356 179 F C 0.559 176.440 175.800 0.135 0.000 1.099 179 F CA -0.626 57.323 58.000 -0.085 0.000 1.185 179 F CB 0.640 39.596 39.000 -0.074 0.000 1.115 179 F HN -0.106 nan 8.300 nan 0.000 0.526 180 D N 8.885 128.836 120.400 -0.748 0.000 2.396 180 D HA 0.253 4.863 4.640 -0.049 0.000 0.225 180 D C -1.750 174.274 176.300 -0.461 0.000 1.121 180 D CA -2.534 51.227 54.000 -0.398 0.000 0.853 180 D CB 1.414 42.046 40.800 -0.279 0.000 1.043 180 D HN 0.292 nan 8.370 nan 0.000 0.500 181 P HA -0.076 nan 4.420 nan 0.000 0.230 181 P C 0.990 178.377 177.300 0.144 0.000 1.158 181 P CA 0.369 63.584 63.100 0.192 0.000 0.769 181 P CB 0.419 32.151 31.700 0.054 0.000 0.807 182 R N -0.198 120.377 120.500 0.125 0.000 2.189 182 R HA 0.010 4.320 4.340 -0.049 0.000 0.223 182 R C 2.340 178.668 176.300 0.046 0.000 1.092 182 R CA 1.180 57.357 56.100 0.128 0.000 0.989 182 R CB -0.827 29.525 30.300 0.085 0.000 0.876 182 R HN 0.232 nan 8.270 nan 0.000 0.457 183 G N 0.135 108.931 108.800 -0.008 0.000 2.920 183 G HA2 -0.020 3.911 3.960 -0.049 0.000 0.208 183 G HA3 -0.020 3.911 3.960 -0.049 0.000 0.208 183 G C 1.035 175.983 174.900 0.080 0.000 1.159 183 G CA -0.056 45.046 45.100 0.003 0.000 0.784 183 G HN 0.159 nan 8.290 nan 0.000 0.535 184 L N 0.053 121.338 121.223 0.103 0.000 2.693 184 L HA 0.410 4.720 4.340 -0.049 0.000 0.235 184 L C 0.350 177.265 176.870 0.076 0.000 1.127 184 L CA -0.125 54.785 54.840 0.118 0.000 0.914 184 L CB 0.133 42.242 42.059 0.083 0.000 1.193 184 L HN 0.046 nan 8.230 nan 0.000 0.502 185 L N 1.285 122.541 121.223 0.056 0.000 2.343 185 L HA 0.449 4.760 4.340 -0.049 0.000 0.275 185 L C -1.961 174.920 176.870 0.018 0.000 1.056 185 L CA -1.852 53.005 54.840 0.028 0.000 0.804 185 L CB 1.004 43.065 42.059 0.005 0.000 1.203 185 L HN -0.163 nan 8.230 nan 0.000 0.440 186 P HA 0.073 nan 4.420 nan 0.000 0.293 186 P C 0.064 177.353 177.300 -0.020 0.000 1.304 186 P CA -0.464 62.635 63.100 -0.000 0.000 0.767 186 P CB 0.869 32.564 31.700 -0.007 0.000 1.247 187 E N -0.341 119.844 120.200 -0.025 0.000 2.112 187 E HA -0.055 4.266 4.350 -0.049 0.000 0.190 187 E C 0.457 177.026 176.600 -0.052 0.000 0.979 187 E CA 0.450 56.829 56.400 -0.034 0.000 0.814 187 E CB -0.038 29.645 29.700 -0.028 0.000 0.762 187 E HN 0.310 nan 8.360 nan 0.000 0.460 188 S N -0.117 115.540 115.700 -0.071 0.000 2.554 188 S HA 0.260 4.700 4.470 -0.049 0.000 0.278 188 S C 0.543 175.085 174.600 -0.097 0.000 1.242 188 S CA -0.662 57.478 58.200 -0.100 0.000 1.051 188 S CB 1.047 64.156 63.200 -0.153 0.000 0.986 188 S HN 0.341 nan 8.310 nan 0.000 0.502 189 L N 2.771 123.946 121.223 -0.079 0.000 2.741 189 L HA 0.283 4.594 4.340 -0.049 0.000 0.237 189 L C -0.130 176.750 176.870 0.017 0.000 1.178 189 L CA -0.237 54.583 54.840 -0.034 0.000 0.973 189 L CB -0.136 41.908 42.059 -0.024 0.000 1.255 189 L HN 0.540 nan 8.230 nan 0.000 0.498 190 D N 1.227 121.538 120.400 -0.149 0.000 2.455 190 D HA 0.181 4.791 4.640 -0.049 0.000 0.241 190 D C -0.458 175.672 176.300 -0.284 0.000 1.138 190 D CA 0.746 54.566 54.000 -0.301 0.000 0.877 190 D CB 0.569 40.942 40.800 -0.713 0.000 1.187 190 D HN 0.118 nan 8.370 nan 0.000 0.451 191 Y N -0.936 119.266 120.300 -0.162 0.000 2.625 191 Y HA 0.616 5.137 4.550 -0.048 0.000 0.338 191 Y C -1.327 174.558 175.900 -0.025 0.000 1.123 191 Y CA -1.483 56.539 58.100 -0.130 0.000 1.046 191 Y CB 0.940 39.380 38.460 -0.032 0.000 1.299 191 Y HN 0.224 nan 8.280 nan 0.000 0.464 192 W N 0.998 122.565 121.300 0.444 0.000 2.578 192 W HA 0.637 5.267 4.660 -0.050 0.000 0.346 192 W C -0.607 176.180 176.519 0.447 0.000 1.075 192 W CA -0.710 56.850 57.345 0.358 0.000 1.233 192 W CB 2.263 31.898 29.460 0.290 0.000 1.358 192 W HN 0.722 nan 8.180 nan 0.000 0.574 193 T N 2.226 117.155 114.554 0.624 0.000 2.916 193 T HA 0.654 4.975 4.350 -0.049 0.000 0.305 193 T C -1.736 173.235 174.700 0.452 0.000 1.119 193 T CA -0.248 62.132 62.100 0.465 0.000 1.008 193 T CB 1.412 70.493 68.868 0.355 0.000 1.129 193 T HN 0.328 nan 8.240 nan 0.000 0.480 194 Y N 1.740 122.186 120.300 0.245 0.000 2.641 194 Y HA 0.758 5.278 4.550 -0.050 0.000 0.333 194 Y C -3.292 172.745 175.900 0.227 0.000 1.174 194 Y CA -2.499 55.722 58.100 0.202 0.000 1.057 194 Y CB 0.631 39.197 38.460 0.177 0.000 1.322 194 Y HN 0.406 nan 8.280 nan 0.000 0.457 195 P HA 0.563 nan 4.420 nan 0.000 0.285 195 P C -0.403 176.955 177.300 0.097 0.000 1.259 195 P CA 0.359 63.473 63.100 0.024 0.000 0.794 195 P CB 1.933 33.694 31.700 0.102 0.000 0.940 196 G N 1.249 110.113 108.800 0.107 0.000 2.772 196 G HA2 0.608 4.538 3.960 -0.049 0.000 0.284 196 G HA3 0.608 4.538 3.960 -0.049 0.000 0.284 196 G C -1.106 173.971 174.900 0.295 0.000 1.217 196 G CA -0.327 44.962 45.100 0.315 0.000 0.831 196 G HN 0.657 nan 8.290 nan 0.000 0.523 197 S N -1.350 114.601 115.700 0.418 0.000 2.704 197 S HA 0.739 5.179 4.470 -0.049 0.000 0.296 197 S C -0.265 174.559 174.600 0.373 0.000 1.138 197 S CA -0.776 57.591 58.200 0.279 0.000 0.875 197 S CB 1.037 64.348 63.200 0.186 0.000 1.151 197 S HN 0.711 nan 8.310 nan 0.000 0.500 198 L N 1.463 122.799 121.223 0.188 0.000 2.506 198 L HA 0.181 4.492 4.340 -0.049 0.000 0.281 198 L C 1.721 178.711 176.870 0.199 0.000 1.228 198 L CA 0.220 55.171 54.840 0.185 0.000 0.850 198 L CB 0.189 42.265 42.059 0.029 0.000 1.110 198 L HN 1.082 nan 8.230 nan 0.000 0.496 199 T N -3.533 111.178 114.554 0.262 0.000 3.086 199 T HA 0.090 4.411 4.350 -0.049 0.000 0.250 199 T C 0.513 175.299 174.700 0.142 0.000 1.074 199 T CA 0.125 62.355 62.100 0.217 0.000 0.988 199 T CB -0.215 68.793 68.868 0.232 0.000 0.988 199 T HN 0.753 nan 8.240 nan 0.000 0.530 200 T N -1.141 113.331 114.554 -0.136 0.000 2.916 200 T HA 0.637 4.958 4.350 -0.049 0.000 0.292 200 T C -3.363 170.665 174.700 -1.121 0.000 1.055 200 T CA -2.529 59.108 62.100 -0.771 0.000 1.009 200 T CB 1.633 70.112 68.868 -0.649 0.000 1.118 200 T HN -0.249 nan 8.240 nan 0.000 0.497 201 P HA 0.111 nan 4.420 nan 0.000 0.263 201 P C -1.809 174.744 177.300 -1.245 0.000 1.175 201 P CA -0.840 61.043 63.100 -2.029 0.000 0.761 201 P CB 0.109 29.924 31.700 -3.141 0.000 0.794 202 P HA 0.107 nan 4.420 nan 0.000 0.255 202 P C 0.179 177.224 177.300 -0.425 0.000 1.301 202 P CA 0.153 62.829 63.100 -0.706 0.000 0.817 202 P CB -0.070 31.503 31.700 -0.212 0.000 1.259 203 L N -2.774 118.198 121.223 -0.418 0.000 3.843 203 L HA -0.216 4.094 4.340 -0.049 0.000 0.411 203 L C 0.212 177.049 176.870 -0.055 0.000 1.205 203 L CA 0.135 54.865 54.840 -0.183 0.000 0.945 203 L CB -2.369 39.616 42.059 -0.124 0.000 1.929 203 L HN 0.087 nan 8.230 nan 0.000 0.934 204 L N 0.609 121.794 121.223 -0.064 0.000 2.456 204 L HA 0.078 4.389 4.340 -0.049 0.000 0.272 204 L C 1.247 178.120 176.870 0.005 0.000 1.189 204 L CA 0.265 55.087 54.840 -0.029 0.000 0.846 204 L CB 0.284 42.307 42.059 -0.060 0.000 1.111 204 L HN 0.130 nan 8.230 nan 0.000 0.475 205 E N 2.374 122.583 120.200 0.015 0.000 1.979 205 E HA 0.069 4.390 4.350 -0.049 0.000 0.285 205 E C 0.193 176.800 176.600 0.012 0.000 1.188 205 E CA -0.219 56.205 56.400 0.040 0.000 1.214 205 E CB 0.097 29.828 29.700 0.052 0.000 1.210 205 E HN 0.740 nan 8.360 nan 0.000 0.477 206 C N -1.225 118.072 119.300 -0.006 0.000 3.657 206 C HA 0.377 4.807 4.460 -0.049 0.000 0.291 206 C C 0.437 175.401 174.990 -0.043 0.000 1.572 206 C CA -0.611 58.384 59.018 -0.039 0.000 1.818 206 C CB -0.807 26.879 27.740 -0.090 0.000 2.903 206 C HN 0.150 nan 8.230 nan 0.000 0.632 207 V N 2.343 122.219 119.914 -0.064 0.000 2.398 207 V HA 0.431 4.522 4.120 -0.049 0.000 0.286 207 V C 0.128 176.074 176.094 -0.247 0.000 1.026 207 V CA 0.395 62.559 62.300 -0.227 0.000 0.868 207 V CB 1.648 33.219 31.823 -0.420 0.000 0.982 207 V HN 0.429 nan 8.190 nan 0.000 0.443 208 T N 4.919 119.297 114.554 -0.294 0.000 2.727 208 T HA 0.258 4.579 4.350 -0.049 0.000 0.298 208 T C -0.441 174.001 174.700 -0.429 0.000 0.942 208 T CA 0.017 61.946 62.100 -0.285 0.000 0.997 208 T CB -0.022 68.701 68.868 -0.242 0.000 0.917 208 T HN 0.566 nan 8.240 nan 0.000 0.487 209 W N 3.760 124.834 121.300 -0.377 0.000 2.287 209 W HA 0.534 5.162 4.660 -0.053 0.000 0.313 209 W C 0.026 176.418 176.519 -0.212 0.000 1.267 209 W CA -0.722 56.416 57.345 -0.345 0.000 1.201 209 W CB 0.524 29.637 29.460 -0.578 0.000 1.196 209 W HN 0.462 nan 8.180 nan 0.000 0.536 210 I N 4.794 125.405 120.570 0.070 0.000 2.466 210 I HA 0.190 4.331 4.170 -0.049 0.000 0.279 210 I C -0.799 175.399 176.117 0.135 0.000 1.033 210 I CA -0.810 60.501 61.300 0.018 0.000 1.123 210 I CB 0.880 38.709 38.000 -0.285 0.000 1.237 210 I HN -0.078 nan 8.210 nan 0.000 0.460 211 V N 6.928 126.997 119.914 0.259 0.000 2.370 211 V HA 0.369 4.459 4.120 -0.049 0.000 0.283 211 V C 0.365 176.618 176.094 0.264 0.000 1.023 211 V CA -0.625 61.792 62.300 0.195 0.000 0.857 211 V CB 1.593 33.510 31.823 0.156 0.000 0.985 211 V HN 0.486 nan 8.190 nan 0.000 0.443 212 L N 4.685 125.959 121.223 0.086 0.000 2.416 212 L HA 0.254 4.565 4.340 -0.049 0.000 0.272 212 L C 1.788 178.690 176.870 0.054 0.000 1.161 212 L CA -0.051 54.805 54.840 0.026 0.000 0.845 212 L CB 0.529 42.575 42.059 -0.023 0.000 1.119 212 L HN 0.743 nan 8.230 nan 0.000 0.464 213 K N 2.921 123.151 120.400 -0.284 0.000 2.057 213 K HA -0.135 4.156 4.320 -0.049 0.000 0.207 213 K C 0.631 177.200 176.600 -0.051 0.000 1.049 213 K CA 1.253 57.258 56.287 -0.469 0.000 0.931 213 K CB 0.213 32.016 32.500 -1.161 0.000 0.714 213 K HN 0.660 nan 8.250 nan 0.000 0.440 214 E N 1.999 122.143 120.200 -0.093 0.000 2.167 214 E HA 0.204 4.525 4.350 -0.049 0.000 0.284 214 E C -2.419 174.205 176.600 0.040 0.000 1.016 214 E CA -2.921 53.466 56.400 -0.023 0.000 0.817 214 E CB 1.197 30.852 29.700 -0.074 0.000 1.080 214 E HN 0.122 nan 8.360 nan 0.000 0.397 215 P HA 0.116 nan 4.420 nan 0.000 0.274 215 P C -0.302 177.035 177.300 0.062 0.000 1.237 215 P CA -0.133 62.995 63.100 0.045 0.000 0.793 215 P CB 0.477 32.166 31.700 -0.020 0.000 0.977 216 I N -2.391 118.227 120.570 0.078 0.000 2.664 216 I HA 0.512 4.653 4.170 -0.049 0.000 0.308 216 I C -0.269 175.904 176.117 0.093 0.000 0.984 216 I CA -0.605 60.743 61.300 0.081 0.000 1.213 216 I CB 1.329 39.385 38.000 0.094 0.000 1.379 216 I HN 0.043 nan 8.210 nan 0.000 0.501 217 S N 3.749 119.493 115.700 0.074 0.000 2.480 217 S HA 0.611 5.052 4.470 -0.049 0.000 0.286 217 S C -0.136 174.490 174.600 0.044 0.000 1.180 217 S CA -0.709 57.529 58.200 0.063 0.000 1.075 217 S CB 1.536 64.764 63.200 0.046 0.000 0.996 217 S HN 0.632 nan 8.310 nan 0.000 0.487 218 V N 0.741 120.667 119.914 0.021 0.000 2.960 218 V HA 0.890 4.980 4.120 -0.049 0.000 0.315 218 V C 0.130 176.192 176.094 -0.052 0.000 1.087 218 V CA -1.096 61.187 62.300 -0.029 0.000 0.982 218 V CB 1.611 33.383 31.823 -0.086 0.000 1.039 218 V HN 0.842 nan 8.190 nan 0.000 0.437 219 S N 0.983 116.637 115.700 -0.077 0.000 2.652 219 S HA 0.312 4.753 4.470 -0.049 0.000 0.270 219 S C 1.371 175.907 174.600 -0.106 0.000 1.243 219 S CA 0.349 58.507 58.200 -0.071 0.000 0.999 219 S CB 1.273 64.438 63.200 -0.059 0.000 0.973 219 S HN 1.511 nan 8.310 nan 0.000 0.544 220 S N 0.621 116.275 115.700 -0.078 0.000 2.382 220 S HA -0.142 4.299 4.470 -0.049 0.000 0.228 220 S C 1.506 176.037 174.600 -0.114 0.000 1.027 220 S CA 1.626 59.776 58.200 -0.083 0.000 0.991 220 S CB -0.796 62.376 63.200 -0.048 0.000 0.823 220 S HN 0.796 nan 8.310 nan 0.000 0.469 221 E N 0.982 121.121 120.200 -0.102 0.000 2.106 221 E HA -0.083 4.237 4.350 -0.049 0.000 0.192 221 E C 2.401 178.901 176.600 -0.167 0.000 0.984 221 E CA 1.177 57.513 56.400 -0.107 0.000 0.806 221 E CB -0.210 29.444 29.700 -0.076 0.000 0.750 221 E HN 0.614 nan 8.360 nan 0.000 0.458 222 Q N 0.021 119.700 119.800 -0.202 0.000 2.030 222 Q HA -0.157 4.153 4.340 -0.049 0.000 0.204 222 Q C 2.371 178.013 176.000 -0.597 0.000 0.986 222 Q CA 1.603 57.215 55.803 -0.318 0.000 0.843 222 Q CB -0.276 28.296 28.738 -0.277 0.000 0.904 222 Q HN 0.233 nan 8.270 nan 0.000 0.420 223 V N 0.666 120.222 119.914 -0.597 0.000 2.667 223 V HA -0.166 3.925 4.120 -0.049 0.000 0.252 223 V C 1.976 177.808 176.094 -0.436 0.000 1.065 223 V CA 0.869 62.709 62.300 -0.768 0.000 1.083 223 V CB -0.224 31.321 31.823 -0.463 0.000 0.692 223 V HN 0.317 nan 8.190 nan 0.000 0.468 224 L N 0.618 121.688 121.223 -0.254 0.000 2.079 224 L HA -0.146 4.165 4.340 -0.049 0.000 0.210 224 L C 2.380 179.172 176.870 -0.130 0.000 1.081 224 L CA 1.977 56.736 54.840 -0.134 0.000 0.752 224 L CB -1.025 40.978 42.059 -0.094 0.000 0.896 224 L HN 0.330 nan 8.230 nan 0.000 0.433 225 K N -1.779 118.513 120.400 -0.180 0.000 2.217 225 K HA -0.119 4.171 4.320 -0.049 0.000 0.202 225 K C 1.980 178.529 176.600 -0.084 0.000 1.051 225 K CA 0.740 56.952 56.287 -0.125 0.000 0.952 225 K CB -0.179 32.244 32.500 -0.128 0.000 0.736 225 K HN 0.159 nan 8.250 nan 0.000 0.453 226 F N 1.682 121.354 119.950 -0.463 0.000 2.126 226 F HA -0.130 4.375 4.527 -0.037 0.000 0.299 226 F C 2.008 177.533 175.800 -0.459 0.000 1.096 226 F CA 1.190 58.717 58.000 -0.789 0.000 1.255 226 F CB -0.707 37.333 39.000 -1.599 0.000 0.997 226 F HN -0.032 nan 8.300 nan 0.000 0.479 227 R N 0.159 120.642 120.500 -0.028 0.000 2.285 227 R HA -0.086 4.225 4.340 -0.049 0.000 0.213 227 R C 1.646 178.009 176.300 0.104 0.000 1.068 227 R CA 0.619 56.822 56.100 0.172 0.000 1.004 227 R CB -0.253 30.136 30.300 0.149 0.000 0.873 227 R HN 0.291 nan 8.270 nan 0.000 0.467 228 K N 0.330 120.750 120.400 0.033 0.000 2.393 228 K HA 0.136 4.427 4.320 -0.049 0.000 0.193 228 K C 0.408 177.011 176.600 0.005 0.000 1.026 228 K CA -0.014 56.280 56.287 0.011 0.000 1.064 228 K CB 0.276 32.765 32.500 -0.019 0.000 0.833 228 K HN 0.051 nan 8.250 nan 0.000 0.521 229 L N 1.417 122.653 121.223 0.022 0.000 2.479 229 L HA 0.004 4.315 4.340 -0.049 0.000 0.270 229 L C 0.033 176.897 176.870 -0.010 0.000 1.236 229 L CA 0.210 55.062 54.840 0.020 0.000 0.823 229 L CB 0.248 42.366 42.059 0.097 0.000 1.098 229 L HN 0.160 nan 8.230 nan 0.000 0.500 230 N N -0.231 118.455 118.700 -0.023 0.000 2.314 230 N HA 0.271 4.982 4.740 -0.049 0.000 0.304 230 N C -0.011 175.483 175.510 -0.027 0.000 1.073 230 N CA -0.752 52.276 53.050 -0.038 0.000 0.822 230 N CB 1.604 40.099 38.487 0.014 0.000 1.280 230 N HN 0.346 nan 8.380 nan 0.000 0.489 231 F N 0.668 120.647 119.950 0.047 0.000 2.146 231 F HA -0.077 4.399 4.527 -0.085 0.000 0.298 231 F C 1.646 177.417 175.800 -0.049 0.000 1.096 231 F CA 0.456 58.453 58.000 -0.005 0.000 1.275 231 F CB -0.348 38.659 39.000 0.011 0.000 1.008 231 F HN 0.508 nan 8.300 nan 0.000 0.480 232 N N 0.843 119.649 118.700 0.177 0.000 2.444 232 N HA 0.147 4.858 4.740 -0.049 0.000 0.255 232 N C 0.429 175.958 175.510 0.032 0.000 1.255 232 N CA 0.316 53.412 53.050 0.077 0.000 0.933 232 N CB 0.795 39.324 38.487 0.071 0.000 1.143 232 N HN 0.118 nan 8.380 nan 0.000 0.453 233 G N -0.447 108.358 108.800 0.008 0.000 2.507 233 G HA2 0.072 4.003 3.960 -0.049 0.000 0.271 233 G HA3 0.072 4.003 3.960 -0.049 0.000 0.271 233 G C -0.319 174.582 174.900 0.002 0.000 1.189 233 G CA -0.585 44.513 45.100 -0.004 0.000 0.859 233 G HN 0.757 nan 8.290 nan 0.000 0.542 234 E N -0.115 120.083 120.200 -0.003 0.000 2.729 234 E HA 0.206 4.526 4.350 -0.049 0.000 0.246 234 E C 1.383 177.983 176.600 -0.001 0.000 0.984 234 E CA 1.134 57.532 56.400 -0.002 0.000 0.951 234 E CB -0.294 29.402 29.700 -0.007 0.000 0.914 234 E HN 1.075 nan 8.360 nan 0.000 0.509 235 G N 3.632 112.434 108.800 0.003 0.000 2.176 235 G HA2 -0.274 3.657 3.960 -0.049 0.000 0.253 235 G HA3 -0.274 3.657 3.960 -0.049 0.000 0.253 235 G C -0.185 174.718 174.900 0.005 0.000 0.979 235 G CA 0.380 45.481 45.100 0.003 0.000 0.641 235 G HN 0.594 nan 8.290 nan 0.000 0.530 236 E N 0.638 120.843 120.200 0.008 0.000 2.222 236 E HA 0.532 4.852 4.350 -0.049 0.000 0.267 236 E C -2.532 174.081 176.600 0.020 0.000 0.963 236 E CA -2.311 54.097 56.400 0.012 0.000 0.837 236 E CB 1.033 30.740 29.700 0.011 0.000 1.183 236 E HN 0.085 nan 8.360 nan 0.000 0.403 237 P HA -0.103 nan 4.420 nan 0.000 0.265 237 P C -0.756 176.572 177.300 0.046 0.000 1.187 237 P CA 0.338 63.457 63.100 0.032 0.000 0.766 237 P CB 0.386 32.105 31.700 0.031 0.000 0.820 238 E N 2.615 122.843 120.200 0.047 0.000 2.257 238 E HA 0.063 4.384 4.350 -0.049 0.000 0.278 238 E C -0.696 175.954 176.600 0.083 0.000 1.049 238 E CA -0.246 56.187 56.400 0.056 0.000 0.876 238 E CB 0.291 30.016 29.700 0.042 0.000 1.035 238 E HN 0.363 nan 8.360 nan 0.000 0.419 239 E N 5.014 125.285 120.200 0.118 0.000 2.182 239 E HA 0.255 4.575 4.350 -0.049 0.000 0.258 239 E C -0.530 176.157 176.600 0.145 0.000 0.879 239 E CA -0.525 55.984 56.400 0.183 0.000 0.754 239 E CB 1.472 31.352 29.700 0.300 0.000 1.162 239 E HN 0.468 nan 8.360 nan 0.000 0.419 240 L N 2.918 124.195 121.223 0.091 0.000 2.485 240 L HA 0.128 4.439 4.340 -0.049 0.000 0.275 240 L C 0.612 177.333 176.870 -0.248 0.000 1.207 240 L CA 0.106 54.942 54.840 -0.007 0.000 0.855 240 L CB 0.316 42.406 42.059 0.052 0.000 1.114 240 L HN 0.576 nan 8.230 nan 0.000 0.485 241 M N 5.839 125.151 119.600 -0.480 0.000 2.618 241 M HA 0.284 4.734 4.480 -0.049 0.000 0.322 241 M C -0.742 175.383 176.300 -0.291 0.000 1.471 241 M CA -0.205 54.464 55.300 -1.052 0.000 1.450 241 M CB -0.178 32.124 32.600 -0.496 0.000 1.444 241 M HN 0.451 nan 8.290 nan 0.000 0.471 242 V N 0.918 120.668 119.914 -0.273 0.000 3.114 242 V HA 0.550 4.640 4.120 -0.049 0.000 0.308 242 V C -0.463 175.651 176.094 0.033 0.000 1.168 242 V CA -0.985 61.325 62.300 0.017 0.000 1.015 242 V CB 1.993 33.943 31.823 0.212 0.000 1.050 242 V HN 0.731 nan 8.190 nan 0.000 0.433 243 D N 2.199 122.636 120.400 0.061 0.000 2.699 243 D HA -0.151 4.460 4.640 -0.049 0.000 0.239 243 D C 0.244 176.373 176.300 -0.284 0.000 1.136 243 D CA 1.368 55.424 54.000 0.093 0.000 0.668 243 D CB -0.902 39.951 40.800 0.088 0.000 1.060 243 D HN 1.072 nan 8.370 nan 0.000 0.429 244 N N 0.369 118.809 118.700 -0.433 0.000 2.802 244 N HA 0.060 4.771 4.740 -0.049 0.000 0.288 244 N C -0.024 175.125 175.510 -0.602 0.000 1.268 244 N CA -0.561 51.793 53.050 -1.159 0.000 1.035 244 N CB -0.434 37.600 38.487 -0.755 0.000 1.353 244 N HN 0.440 nan 8.380 nan 0.000 0.522 245 W N -0.507 120.609 121.300 -0.306 0.000 2.761 245 W HA 0.549 5.178 4.660 -0.051 0.000 0.340 245 W C -0.492 176.154 176.519 0.211 0.000 1.072 245 W CA -1.113 56.256 57.345 0.040 0.000 1.215 245 W CB 0.755 30.241 29.460 0.043 0.000 1.420 245 W HN -0.138 nan 8.180 nan 0.000 0.519 246 R N 3.099 123.842 120.500 0.405 0.000 2.297 246 R HA 0.412 4.722 4.340 -0.049 0.000 0.308 246 R C -2.241 174.217 176.300 0.264 0.000 1.029 246 R CA -1.472 54.749 56.100 0.202 0.000 0.929 246 R CB 1.232 31.675 30.300 0.239 0.000 1.046 246 R HN 0.106 nan 8.270 nan 0.000 0.461 247 P HA 0.049 nan 4.420 nan 0.000 0.273 247 P C -1.064 176.289 177.300 0.089 0.000 1.250 247 P CA -0.267 62.981 63.100 0.247 0.000 0.793 247 P CB 0.577 32.346 31.700 0.116 0.000 1.011 248 A N 1.682 124.540 122.820 0.063 0.000 2.531 248 A HA 0.157 4.448 4.320 -0.049 0.000 0.236 248 A C 0.189 177.752 177.584 -0.034 0.000 1.062 248 A CA 0.333 52.354 52.037 -0.027 0.000 0.760 248 A CB -0.447 18.530 19.000 -0.039 0.000 0.995 248 A HN 0.407 nan 8.150 nan 0.000 0.501 249 Q N 0.724 120.490 119.800 -0.057 0.000 2.297 249 Q HA 0.494 4.804 4.340 -0.049 0.000 0.268 249 Q C -2.591 173.380 176.000 -0.048 0.000 1.045 249 Q CA -2.151 53.629 55.803 -0.039 0.000 0.861 249 Q CB 0.629 29.358 28.738 -0.016 0.000 1.344 249 Q HN 0.466 nan 8.270 nan 0.000 0.452 250 P HA -0.008 nan 4.420 nan 0.000 0.264 250 P C 0.528 177.810 177.300 -0.031 0.000 1.193 250 P CA -0.105 62.975 63.100 -0.032 0.000 0.763 250 P CB 0.498 32.186 31.700 -0.020 0.000 0.810 251 L N 3.878 125.073 121.223 -0.046 0.000 2.141 251 L HA -0.100 4.211 4.340 -0.049 0.000 0.209 251 L C 1.149 178.018 176.870 -0.002 0.000 1.094 251 L CA 1.547 56.359 54.840 -0.047 0.000 0.763 251 L CB -0.806 41.208 42.059 -0.075 0.000 0.908 251 L HN 0.432 nan 8.230 nan 0.000 0.437 252 K N -0.771 119.628 120.400 -0.001 0.000 1.939 252 K HA -0.359 3.931 4.320 -0.049 0.000 0.165 252 K C 0.478 177.090 176.600 0.020 0.000 1.508 252 K CA 1.714 58.009 56.287 0.012 0.000 0.525 252 K CB -1.243 31.271 32.500 0.024 0.000 0.615 252 K HN 0.420 nan 8.250 nan 0.000 0.888 253 N N 2.282 121.001 118.700 0.032 0.000 3.234 253 N HA 0.101 4.812 4.740 -0.049 0.000 0.272 253 N C -1.174 174.368 175.510 0.053 0.000 1.254 253 N CA 0.028 53.099 53.050 0.034 0.000 1.087 253 N CB 0.211 38.716 38.487 0.030 0.000 1.356 253 N HN 0.223 nan 8.380 nan 0.000 0.511 254 R N 0.982 121.516 120.500 0.057 0.000 2.744 254 R HA 0.253 4.563 4.340 -0.049 0.000 0.279 254 R C -0.802 175.539 176.300 0.069 0.000 0.977 254 R CA -0.833 55.321 56.100 0.089 0.000 0.906 254 R CB 2.030 32.418 30.300 0.146 0.000 1.197 254 R HN 0.457 nan 8.270 nan 0.000 0.463 255 Q N 2.249 122.103 119.800 0.090 0.000 2.337 255 Q HA 0.493 4.804 4.340 -0.049 0.000 0.266 255 Q C -0.859 175.215 176.000 0.123 0.000 1.023 255 Q CA -0.718 55.130 55.803 0.076 0.000 0.829 255 Q CB 1.591 30.364 28.738 0.059 0.000 1.306 255 Q HN 0.512 nan 8.270 nan 0.000 0.449 256 I N 2.611 123.239 120.570 0.097 0.000 2.416 256 I HA 0.224 4.365 4.170 -0.049 0.000 0.288 256 I C -0.173 176.050 176.117 0.177 0.000 1.051 256 I CA -0.543 60.855 61.300 0.163 0.000 1.375 256 I CB 0.724 38.758 38.000 0.057 0.000 1.407 256 I HN 0.549 nan 8.210 nan 0.000 0.516 257 K N 4.641 125.178 120.400 0.229 0.000 2.098 257 K HA 0.772 5.063 4.320 -0.049 0.000 0.258 257 K C -0.572 176.152 176.600 0.207 0.000 0.973 257 K CA -0.378 56.008 56.287 0.165 0.000 0.898 257 K CB 1.830 34.402 32.500 0.121 0.000 1.057 257 K HN 0.689 nan 8.250 nan 0.000 0.447 258 A N 0.276 123.128 122.820 0.054 0.000 2.374 258 A HA 0.399 4.690 4.320 -0.049 0.000 0.317 258 A C 0.402 177.854 177.584 -0.220 0.000 1.094 258 A CA -0.534 51.427 52.037 -0.127 0.000 0.765 258 A CB 1.184 19.930 19.000 -0.423 0.000 1.268 258 A HN 0.742 nan 8.150 nan 0.000 0.438 259 S N 0.241 115.715 115.700 -0.376 0.000 2.593 259 S HA 0.337 4.777 4.470 -0.049 0.000 0.217 259 S C 0.117 174.769 174.600 0.087 0.000 0.966 259 S CA 0.437 58.419 58.200 -0.363 0.000 0.914 259 S CB -0.764 61.826 63.200 -1.016 0.000 0.776 259 S HN 1.348 nan 8.310 nan 0.000 0.523 260 F N -0.790 119.148 119.950 -0.020 0.000 2.626 260 F HA 0.795 5.292 4.527 -0.049 0.000 0.311 260 F C -0.295 175.369 175.800 -0.226 0.000 1.088 260 F CA -1.598 56.336 58.000 -0.110 0.000 0.949 260 F CB 0.726 39.589 39.000 -0.228 0.000 1.322 260 F HN -0.046 nan 8.300 nan 0.000 0.461 261 K N 0.000 120.172 120.400 -0.380 0.000 2.780 261 K HA 0.000 4.291 4.320 -0.049 0.000 0.191 261 K CA 0.000 56.052 56.287 -0.391 0.000 0.838 261 K CB 0.000 32.485 32.500 -0.025 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543