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 2vom_1_A DATA FIRST_RESID 4 DATA SEQUENCE RKFFVGGNWK MNGRKQSLGE LIGTLNAAKV PADTEVVCAP PTAYIDFARQ DATA SEQUENCE KLDPKIAVAA QNCYKVTNGA FTGEISPGMI KDCGATWVVL GHSERRHVFG DATA SEQUENCE DSDELIGQKV AHALAEGLGV IACIGEKLDE REAGITEKVV FEQTKVIADN DATA SEQUENCE VKDWSKVVLA YEPVWAIGTG KTATPQQAQE VHEKLRGWLK SNVSDAVAQS DATA SEQUENCE TRIIYGGSVT GATCKELASQ PDVDGFLVGG ASLKPEFVDI INAKQ 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 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.380 176.300 0.133 0.000 0.893 4 R CA 0.000 56.158 56.100 0.097 0.000 0.921 4 R CB 0.000 30.354 30.300 0.090 0.000 0.687 5 K N 3.256 123.744 120.400 0.147 0.000 2.416 5 K HA 0.095 4.416 4.320 0.002 0.000 0.283 5 K C -0.396 176.347 176.600 0.239 0.000 1.037 5 K CA -0.155 56.242 56.287 0.183 0.000 0.995 5 K CB 0.405 33.010 32.500 0.175 0.000 0.938 5 K HN 0.380 nan 8.250 nan 0.000 0.475 6 F N 5.330 125.327 119.950 0.080 0.000 2.602 6 F HA 0.072 4.600 4.527 0.002 0.000 0.385 6 F C -0.650 175.223 175.800 0.121 0.000 1.063 6 F CA 0.201 58.243 58.000 0.070 0.000 1.233 6 F CB 0.075 39.090 39.000 0.026 0.000 1.067 6 F HN 0.430 nan 8.300 nan 0.000 0.564 7 F N 6.397 126.024 119.950 -0.538 0.000 2.467 7 F HA 0.616 5.145 4.527 0.003 0.000 0.336 7 F C -1.438 174.045 175.800 -0.528 0.000 1.123 7 F CA -0.776 56.984 58.000 -0.400 0.000 0.964 7 F CB 1.161 40.000 39.000 -0.267 0.000 1.136 7 F HN 0.099 nan 8.300 nan 0.000 0.447 8 V N 5.580 125.116 119.914 -0.630 0.000 2.447 8 V HA 0.596 4.717 4.120 0.002 0.000 0.292 8 V C 0.048 175.974 176.094 -0.279 0.000 1.021 8 V CA -0.657 61.461 62.300 -0.303 0.000 0.850 8 V CB 1.293 32.993 31.823 -0.205 0.000 1.005 8 V HN 0.949 nan 8.190 nan 0.000 0.426 9 G N 2.568 111.347 108.800 -0.034 0.000 2.379 9 G HA2 0.624 4.585 3.960 0.002 0.000 0.327 9 G HA3 0.624 4.585 3.960 0.002 0.000 0.327 9 G C -0.069 174.934 174.900 0.171 0.000 1.145 9 G CA -0.524 44.576 45.100 -0.000 0.000 0.905 9 G HN 0.942 nan 8.290 nan 0.000 0.466 10 G N 0.752 109.571 108.800 0.032 0.000 2.384 10 G HA2 0.387 4.349 3.960 0.002 0.000 0.316 10 G HA3 0.387 4.349 3.960 0.002 0.000 0.316 10 G C -0.535 174.253 174.900 -0.186 0.000 1.160 10 G CA -0.600 44.403 45.100 -0.161 0.000 0.936 10 G HN 0.544 nan 8.290 nan 0.000 0.455 11 N N 2.482 121.156 118.700 -0.043 0.000 2.500 11 N HA 0.147 4.889 4.740 0.002 0.000 0.236 11 N C 0.598 176.166 175.510 0.096 0.000 1.022 11 N CA -1.117 51.899 53.050 -0.056 0.000 0.935 11 N CB 0.511 38.990 38.487 -0.014 0.000 1.147 11 N HN 0.502 nan 8.380 nan 0.000 0.512 12 W N 3.613 124.847 121.300 -0.108 0.000 2.699 12 W HA 0.138 4.799 4.660 0.002 0.000 0.249 12 W C 1.010 177.489 176.519 -0.066 0.000 1.280 12 W CA -0.294 56.994 57.345 -0.095 0.000 1.345 12 W CB -0.747 28.669 29.460 -0.074 0.000 1.128 12 W HN 0.525 nan 8.180 nan 0.000 0.642 13 K N -1.297 119.169 120.400 0.109 0.000 1.888 13 K HA -0.330 3.992 4.320 0.002 0.000 0.330 13 K C 0.345 176.991 176.600 0.076 0.000 1.719 13 K CA 1.279 57.583 56.287 0.029 0.000 0.669 13 K CB -1.490 31.018 32.500 0.013 0.000 0.941 13 K HN 0.017 nan 8.250 nan 0.000 0.795 14 M N 2.602 122.236 119.600 0.057 0.000 3.561 14 M HA 0.108 4.590 4.480 0.002 0.000 0.230 14 M C -1.078 175.268 176.300 0.078 0.000 1.387 14 M CA 0.058 55.399 55.300 0.068 0.000 1.570 14 M CB -0.378 32.250 32.600 0.047 0.000 1.057 14 M HN 0.287 nan 8.290 nan 0.000 0.607 15 N N 1.127 119.891 118.700 0.106 0.000 2.284 15 N HA 0.750 5.491 4.740 0.002 0.000 0.289 15 N C -0.612 174.931 175.510 0.056 0.000 1.179 15 N CA 0.053 53.139 53.050 0.060 0.000 0.774 15 N CB 2.189 40.684 38.487 0.012 0.000 1.548 15 N HN 0.626 nan 8.380 nan 0.000 0.473 16 G N 0.801 109.589 108.800 -0.021 0.000 2.699 16 G HA2 -0.121 3.840 3.960 0.002 0.000 0.686 16 G HA3 -0.121 3.840 3.960 0.002 0.000 0.686 16 G C -1.223 173.607 174.900 -0.116 0.000 1.301 16 G CA -0.778 44.253 45.100 -0.115 0.000 0.816 16 G HN 0.529 nan 8.290 nan 0.000 0.595 17 R N -0.260 120.068 120.500 -0.287 0.000 2.831 17 R HA 0.489 4.830 4.340 0.002 0.000 0.266 17 R C 1.379 177.308 176.300 -0.619 0.000 1.051 17 R CA -0.657 55.234 56.100 -0.348 0.000 0.943 17 R CB 0.746 30.966 30.300 -0.133 0.000 1.228 17 R HN 0.612 nan 8.270 nan 0.000 0.467 18 K N 0.840 120.845 120.400 -0.657 0.000 2.074 18 K HA -0.263 4.058 4.320 0.002 0.000 0.209 18 K C 1.775 178.185 176.600 -0.316 0.000 1.048 18 K CA 1.860 57.672 56.287 -0.792 0.000 0.926 18 K CB 0.127 32.214 32.500 -0.689 0.000 0.713 18 K HN 0.281 nan 8.250 nan 0.000 0.444 19 Q N 1.172 120.852 119.800 -0.198 0.000 1.993 19 Q HA -0.157 4.184 4.340 0.002 0.000 0.202 19 Q C 2.096 178.037 176.000 -0.099 0.000 0.984 19 Q CA 2.649 58.394 55.803 -0.096 0.000 0.837 19 Q CB -0.341 28.350 28.738 -0.079 0.000 0.902 19 Q HN 0.324 nan 8.270 nan 0.000 0.423 20 S N -0.424 115.188 115.700 -0.146 0.000 2.368 20 S HA -0.132 4.339 4.470 0.002 0.000 0.225 20 S C 1.851 176.326 174.600 -0.207 0.000 1.030 20 S CA 1.220 59.323 58.200 -0.161 0.000 0.999 20 S CB -0.547 62.549 63.200 -0.173 0.000 0.844 20 S HN 0.325 nan 8.310 nan 0.000 0.459 21 L N 2.435 123.508 121.223 -0.251 0.000 2.141 21 L HA 0.199 4.541 4.340 0.002 0.000 0.209 21 L C 2.713 179.560 176.870 -0.038 0.000 1.094 21 L CA 1.441 56.121 54.840 -0.267 0.000 0.763 21 L CB -1.671 40.241 42.059 -0.245 0.000 0.908 21 L HN 0.506 nan 8.230 nan 0.000 0.437 22 G N -1.166 107.692 108.800 0.096 0.000 2.402 22 G HA2 -0.222 3.739 3.960 0.002 0.000 0.216 22 G HA3 -0.222 3.739 3.960 0.002 0.000 0.216 22 G C 1.502 176.416 174.900 0.024 0.000 1.162 22 G CA 0.582 45.776 45.100 0.158 0.000 0.777 22 G HN 0.438 nan 8.290 nan 0.000 0.539 23 E N -0.234 119.951 120.200 -0.025 0.000 2.051 23 E HA -0.092 4.260 4.350 0.002 0.000 0.192 23 E C 2.366 178.928 176.600 -0.064 0.000 0.991 23 E CA 0.738 57.112 56.400 -0.043 0.000 0.799 23 E CB -0.217 29.448 29.700 -0.059 0.000 0.748 23 E HN 0.310 nan 8.360 nan 0.000 0.449 24 L N 1.382 122.528 121.223 -0.128 0.000 1.990 24 L HA -0.211 4.131 4.340 0.002 0.000 0.213 24 L C 2.125 178.952 176.870 -0.072 0.000 1.072 24 L CA 1.687 56.425 54.840 -0.170 0.000 0.755 24 L CB -0.358 41.459 42.059 -0.404 0.000 0.889 24 L HN 0.142 nan 8.230 nan 0.000 0.432 25 I N -0.640 119.908 120.570 -0.037 0.000 2.264 25 I HA -0.253 3.919 4.170 0.002 0.000 0.248 25 I C 2.443 178.578 176.117 0.030 0.000 1.111 25 I CA 1.285 62.615 61.300 0.050 0.000 1.382 25 I CB -1.084 36.951 38.000 0.059 0.000 1.060 25 I HN 0.466 nan 8.210 nan 0.000 0.418 26 G N 0.136 108.940 108.800 0.006 0.000 2.418 26 G HA2 -0.226 3.735 3.960 0.002 0.000 0.217 26 G HA3 -0.226 3.735 3.960 0.002 0.000 0.217 26 G C 1.648 176.557 174.900 0.015 0.000 1.158 26 G CA 1.360 46.464 45.100 0.007 0.000 0.771 26 G HN 0.279 nan 8.290 nan 0.000 0.545 27 T N 1.284 115.846 114.554 0.013 0.000 2.746 27 T HA -0.015 4.336 4.350 0.002 0.000 0.267 27 T C 2.398 177.130 174.700 0.052 0.000 1.039 27 T CA 0.839 62.953 62.100 0.024 0.000 1.142 27 T CB -0.158 68.719 68.868 0.016 0.000 0.866 27 T HN 0.147 nan 8.240 nan 0.000 0.444 28 L N 0.904 122.174 121.223 0.079 0.000 2.109 28 L HA -0.041 4.300 4.340 0.002 0.000 0.207 28 L C 2.526 179.445 176.870 0.082 0.000 1.086 28 L CA 0.797 55.707 54.840 0.117 0.000 0.760 28 L CB -0.558 41.612 42.059 0.186 0.000 0.910 28 L HN 0.185 nan 8.230 nan 0.000 0.437 29 N N 0.665 119.401 118.700 0.060 0.000 2.166 29 N HA -0.144 4.598 4.740 0.002 0.000 0.186 29 N C 1.818 177.347 175.510 0.032 0.000 1.019 29 N CA 1.552 54.627 53.050 0.042 0.000 0.856 29 N CB -0.217 38.285 38.487 0.026 0.000 0.993 29 N HN 0.286 nan 8.380 nan 0.000 0.426 30 A N 0.382 123.220 122.820 0.029 0.000 2.066 30 A HA 0.319 4.640 4.320 0.002 0.000 0.218 30 A C 1.180 178.778 177.584 0.023 0.000 1.157 30 A CA 0.628 52.678 52.037 0.022 0.000 0.670 30 A CB -0.369 18.641 19.000 0.017 0.000 0.804 30 A HN 0.307 nan 8.150 nan 0.000 0.453 31 A N -0.024 122.815 122.820 0.031 0.000 2.332 31 A HA 0.475 4.796 4.320 0.002 0.000 0.258 31 A C 0.354 177.952 177.584 0.023 0.000 1.087 31 A CA -0.321 51.732 52.037 0.027 0.000 0.802 31 A CB 0.157 19.178 19.000 0.035 0.000 1.042 31 A HN 0.360 nan 8.150 nan 0.000 0.489 32 K N 1.749 122.158 120.400 0.015 0.000 2.253 32 K HA 0.442 4.764 4.320 0.002 0.000 0.277 32 K C -1.096 175.511 176.600 0.011 0.000 1.053 32 K CA -0.378 55.917 56.287 0.014 0.000 0.892 32 K CB 1.107 33.613 32.500 0.010 0.000 1.102 32 K HN 0.500 nan 8.250 nan 0.000 0.469 33 V N 6.913 126.836 119.914 0.015 0.000 2.385 33 V HA 0.324 4.445 4.120 0.002 0.000 0.269 33 V C -2.349 173.757 176.094 0.020 0.000 1.043 33 V CA -2.283 60.026 62.300 0.014 0.000 0.906 33 V CB 0.871 32.704 31.823 0.016 0.000 0.995 33 V HN 0.772 nan 8.190 nan 0.000 0.467 34 P HA 0.098 nan 4.420 nan 0.000 0.261 34 P C 0.690 178.012 177.300 0.037 0.000 1.183 34 P CA 0.534 63.649 63.100 0.024 0.000 0.761 34 P CB 0.840 32.552 31.700 0.020 0.000 0.785 35 A N 3.934 126.773 122.820 0.033 0.000 2.093 35 A HA -0.236 4.085 4.320 0.002 0.000 0.222 35 A C 1.491 179.108 177.584 0.055 0.000 1.162 35 A CA 2.152 54.214 52.037 0.040 0.000 0.655 35 A CB -1.103 17.917 19.000 0.033 0.000 0.805 35 A HN 0.684 nan 8.150 nan 0.000 0.461 36 D N -2.066 118.368 120.400 0.058 0.000 2.349 36 D HA 0.069 4.710 4.640 0.002 0.000 0.224 36 D C 0.202 176.578 176.300 0.127 0.000 1.029 36 D CA 0.704 54.752 54.000 0.079 0.000 0.879 36 D CB -0.260 40.575 40.800 0.058 0.000 0.906 36 D HN 0.174 nan 8.370 nan 0.000 0.528 37 T N 0.217 114.841 114.554 0.117 0.000 2.807 37 T HA 0.271 4.623 4.350 0.002 0.000 0.279 37 T C -0.857 173.878 174.700 0.057 0.000 0.993 37 T CA -0.796 61.392 62.100 0.146 0.000 0.970 37 T CB 2.034 71.003 68.868 0.168 0.000 0.950 37 T HN 0.114 nan 8.240 nan 0.000 0.441 38 E N 3.053 123.256 120.200 0.005 0.000 2.081 38 E HA 0.468 4.819 4.350 0.002 0.000 0.276 38 E C -1.047 175.343 176.600 -0.350 0.000 0.950 38 E CA -0.592 55.759 56.400 -0.082 0.000 0.776 38 E CB 0.602 30.331 29.700 0.049 0.000 1.094 38 E HN 0.309 nan 8.360 nan 0.000 0.402 39 V N 4.852 124.624 119.914 -0.237 0.000 2.472 39 V HA 0.427 4.548 4.120 0.002 0.000 0.290 39 V C -0.284 175.646 176.094 -0.272 0.000 1.037 39 V CA -0.705 61.440 62.300 -0.259 0.000 0.908 39 V CB 1.616 33.400 31.823 -0.065 0.000 0.985 39 V HN 0.501 nan 8.190 nan 0.000 0.454 40 V N 3.192 122.894 119.914 -0.354 0.000 2.760 40 V HA 0.450 4.571 4.120 0.002 0.000 0.309 40 V C -0.564 175.411 176.094 -0.198 0.000 1.077 40 V CA -0.469 61.648 62.300 -0.305 0.000 0.910 40 V CB 2.112 33.589 31.823 -0.577 0.000 1.008 40 V HN 0.982 nan 8.190 nan 0.000 0.424 41 C N 3.495 122.663 119.300 -0.221 0.000 2.417 41 C HA 0.839 5.301 4.460 0.002 0.000 0.324 41 C C 0.614 175.243 174.990 -0.600 0.000 1.240 41 C CA -0.641 58.108 59.018 -0.448 0.000 1.632 41 C CB 1.038 28.507 27.740 -0.451 0.000 2.241 41 C HN 0.995 nan 8.230 nan 0.000 0.499 42 A N 5.260 127.618 122.820 -0.771 0.000 2.511 42 A HA 0.679 5.001 4.320 0.002 0.000 0.340 42 A C -2.740 174.426 177.584 -0.696 0.000 1.396 42 A CA -1.049 50.658 52.037 -0.550 0.000 0.887 42 A CB -0.071 18.754 19.000 -0.292 0.000 1.145 42 A HN 0.652 nan 8.150 nan 0.000 0.497 43 P HA 0.406 nan 4.420 nan 0.000 0.276 43 P C -2.762 174.572 177.300 0.058 0.000 1.261 43 P CA -1.712 61.258 63.100 -0.217 0.000 0.800 43 P CB -0.000 31.670 31.700 -0.050 0.000 1.066 44 P HA 0.009 nan 4.420 nan 0.000 0.268 44 P C 0.865 178.199 177.300 0.057 0.000 1.208 44 P CA 0.574 63.763 63.100 0.148 0.000 0.777 44 P CB -0.143 31.705 31.700 0.246 0.000 0.875 45 T N 1.516 116.050 114.554 -0.032 0.000 2.737 45 T HA -0.241 4.110 4.350 0.002 0.000 0.269 45 T C 1.667 176.313 174.700 -0.090 0.000 1.040 45 T CA 2.037 64.105 62.100 -0.054 0.000 1.142 45 T CB -0.664 68.160 68.868 -0.074 0.000 0.861 45 T HN 0.488 nan 8.240 nan 0.000 0.456 46 A N 0.012 122.698 122.820 -0.223 0.000 2.168 46 A HA 0.044 4.366 4.320 0.002 0.000 0.215 46 A C 1.179 178.559 177.584 -0.340 0.000 1.152 46 A CA 0.770 52.594 52.037 -0.356 0.000 0.716 46 A CB -0.512 18.139 19.000 -0.583 0.000 0.794 46 A HN 0.624 nan 8.150 nan 0.000 0.465 47 Y N -1.295 119.048 120.300 0.071 0.000 2.584 47 Y HA 0.355 4.906 4.550 0.002 0.000 0.254 47 Y C 1.480 177.494 175.900 0.189 0.000 1.177 47 Y CA -1.199 56.997 58.100 0.160 0.000 1.216 47 Y CB -0.420 38.161 38.460 0.200 0.000 1.172 47 Y HN 0.194 nan 8.280 nan 0.000 0.529 48 I N -0.058 120.631 120.570 0.199 0.000 2.163 48 I HA -0.303 3.868 4.170 0.002 0.000 0.243 48 I C 2.295 178.492 176.117 0.134 0.000 1.085 48 I CA 1.818 63.189 61.300 0.118 0.000 1.347 48 I CB -0.049 37.982 38.000 0.052 0.000 1.044 48 I HN 0.163 nan 8.210 nan 0.000 0.408 49 D N 0.760 121.247 120.400 0.145 0.000 2.084 49 D HA -0.253 4.389 4.640 0.002 0.000 0.194 49 D C 2.048 178.452 176.300 0.172 0.000 0.990 49 D CA 1.386 55.464 54.000 0.130 0.000 0.826 49 D CB -0.237 40.636 40.800 0.121 0.000 0.971 49 D HN 0.246 nan 8.370 nan 0.000 0.453 50 F N 1.268 121.292 119.950 0.123 0.000 2.065 50 F HA -0.222 4.306 4.527 0.002 0.000 0.298 50 F C 2.158 178.026 175.800 0.115 0.000 1.112 50 F CA 2.330 60.410 58.000 0.133 0.000 1.212 50 F CB -0.679 38.449 39.000 0.212 0.000 0.975 50 F HN 0.011 nan 8.300 nan 0.000 0.476 51 A N 0.275 123.190 122.820 0.159 0.000 1.902 51 A HA -0.229 4.092 4.320 0.002 0.000 0.217 51 A C 2.194 179.750 177.584 -0.048 0.000 1.181 51 A CA 1.876 53.938 52.037 0.042 0.000 0.623 51 A CB -0.841 18.263 19.000 0.172 0.000 0.818 51 A HN 0.420 nan 8.150 nan 0.000 0.443 52 R N 0.116 120.611 120.500 -0.009 0.000 2.120 52 R HA -0.117 4.225 4.340 0.002 0.000 0.234 52 R C 2.095 178.368 176.300 -0.045 0.000 1.123 52 R CA 2.059 58.150 56.100 -0.014 0.000 0.975 52 R CB -0.602 29.704 30.300 0.011 0.000 0.866 52 R HN 0.717 nan 8.270 nan 0.000 0.446 53 Q N -0.633 119.115 119.800 -0.086 0.000 2.137 53 Q HA -0.026 4.315 4.340 0.002 0.000 0.198 53 Q C 1.442 177.353 176.000 -0.149 0.000 0.960 53 Q CA 1.085 56.827 55.803 -0.102 0.000 0.847 53 Q CB 0.169 28.848 28.738 -0.099 0.000 0.915 53 Q HN 0.102 nan 8.270 nan 0.000 0.448 54 K N -0.199 120.049 120.400 -0.254 0.000 2.284 54 K HA 0.083 4.404 4.320 0.002 0.000 0.198 54 K C 0.378 176.912 176.600 -0.109 0.000 1.048 54 K CA 0.068 56.215 56.287 -0.234 0.000 0.987 54 K CB 0.078 32.322 32.500 -0.428 0.000 0.800 54 K HN 0.082 nan 8.250 nan 0.000 0.486 55 L N 2.618 123.800 121.223 -0.069 0.000 2.380 55 L HA 0.075 4.417 4.340 0.002 0.000 0.273 55 L C 0.053 176.924 176.870 0.002 0.000 1.138 55 L CA -0.361 54.477 54.840 -0.002 0.000 0.832 55 L CB 0.369 42.444 42.059 0.028 0.000 1.124 55 L HN 0.107 nan 8.230 nan 0.000 0.454 56 D N 5.681 126.091 120.400 0.018 0.000 2.488 56 D HA 0.015 4.657 4.640 0.002 0.000 0.238 56 D C -1.377 174.937 176.300 0.023 0.000 1.138 56 D CA -0.576 53.435 54.000 0.018 0.000 0.873 56 D CB 1.024 41.840 40.800 0.026 0.000 1.183 56 D HN 0.406 nan 8.370 nan 0.000 0.458 57 P HA -0.216 nan 4.420 nan 0.000 0.223 57 P C 0.690 178.012 177.300 0.036 0.000 1.144 57 P CA 1.186 64.301 63.100 0.025 0.000 0.783 57 P CB -0.076 31.635 31.700 0.019 0.000 0.771 58 K N -0.268 120.153 120.400 0.036 0.000 2.211 58 K HA -0.007 4.315 4.320 0.002 0.000 0.203 58 K C 0.998 177.625 176.600 0.046 0.000 1.050 58 K CA 0.672 56.983 56.287 0.041 0.000 0.945 58 K CB -0.360 32.162 32.500 0.035 0.000 0.732 58 K HN 0.172 nan 8.250 nan 0.000 0.451 59 I N 1.996 122.593 120.570 0.046 0.000 2.359 59 I HA 0.245 4.416 4.170 0.002 0.000 0.294 59 I C -0.018 176.130 176.117 0.051 0.000 0.987 59 I CA -1.003 60.323 61.300 0.044 0.000 1.225 59 I CB 1.684 39.720 38.000 0.060 0.000 1.366 59 I HN 0.154 nan 8.210 nan 0.000 0.466 60 A N 6.377 129.234 122.820 0.062 0.000 2.286 60 A HA 0.721 5.042 4.320 0.002 0.000 0.286 60 A C -0.423 177.203 177.584 0.070 0.000 1.097 60 A CA -0.416 51.697 52.037 0.127 0.000 0.821 60 A CB 0.989 20.178 19.000 0.315 0.000 1.076 60 A HN 0.468 nan 8.150 nan 0.000 0.490 61 V N 0.526 120.497 119.914 0.096 0.000 2.513 61 V HA 0.697 4.819 4.120 0.002 0.000 0.299 61 V C 0.398 176.544 176.094 0.088 0.000 1.035 61 V CA -0.037 62.271 62.300 0.015 0.000 0.889 61 V CB 1.365 33.184 31.823 -0.006 0.000 0.988 61 V HN 1.250 nan 8.190 nan 0.000 0.440 62 A N 3.308 126.131 122.820 0.005 0.000 2.401 62 A HA 0.958 5.280 4.320 0.002 0.000 0.310 62 A C -0.139 177.439 177.584 -0.010 0.000 1.075 62 A CA -0.352 51.731 52.037 0.077 0.000 0.746 62 A CB 1.641 20.695 19.000 0.090 0.000 1.277 62 A HN 1.273 nan 8.150 nan 0.000 0.425 63 A N 0.360 123.196 122.820 0.027 0.000 2.302 63 A HA 0.525 4.846 4.320 0.002 0.000 0.285 63 A C 0.513 178.088 177.584 -0.014 0.000 1.105 63 A CA -0.332 51.702 52.037 -0.004 0.000 0.816 63 A CB 0.331 19.338 19.000 0.012 0.000 1.067 63 A HN 0.880 nan 8.150 nan 0.000 0.489 64 Q N -0.268 119.508 119.800 -0.041 0.000 2.451 64 Q HA 0.068 4.409 4.340 0.002 0.000 0.206 64 Q C -0.153 175.827 176.000 -0.034 0.000 0.947 64 Q CA 0.543 56.313 55.803 -0.055 0.000 0.937 64 Q CB 0.136 28.821 28.738 -0.088 0.000 1.025 64 Q HN 0.751 nan 8.270 nan 0.000 0.511 65 N N -1.145 117.544 118.700 -0.018 0.000 3.533 65 N HA 0.239 4.980 4.740 0.002 0.000 0.229 65 N C -1.997 173.519 175.510 0.010 0.000 1.418 65 N CA -0.495 52.553 53.050 -0.004 0.000 0.880 65 N CB 1.023 39.490 38.487 -0.033 0.000 1.415 65 N HN 0.109 nan 8.380 nan 0.000 0.491 66 C N -1.066 118.254 119.300 0.034 0.000 3.275 66 C HA 0.716 5.177 4.460 0.002 0.000 0.340 66 C C -1.287 173.773 174.990 0.117 0.000 1.366 66 C CA -1.002 58.055 59.018 0.064 0.000 1.227 66 C CB 0.069 27.845 27.740 0.059 0.000 1.512 66 C HN 0.722 nan 8.230 nan 0.000 0.461 67 Y N 1.652 121.924 120.300 -0.048 0.000 2.593 67 Y HA 0.603 5.154 4.550 0.002 0.000 0.330 67 Y C 1.566 177.404 175.900 -0.103 0.000 1.223 67 Y CA -0.479 57.548 58.100 -0.122 0.000 1.350 67 Y CB 1.194 39.527 38.460 -0.210 0.000 1.499 67 Y HN 0.859 nan 8.280 nan 0.000 0.554 68 K N 0.536 120.376 120.400 -0.932 0.000 2.417 68 K HA 0.366 4.687 4.320 0.002 0.000 0.196 68 K C -0.773 175.255 176.600 -0.954 0.000 1.023 68 K CA 0.377 56.223 56.287 -0.735 0.000 1.122 68 K CB -0.292 31.748 32.500 -0.767 0.000 0.850 68 K HN 0.264 nan 8.250 nan 0.000 0.521 69 V N -2.929 116.491 119.914 -0.823 0.000 3.160 69 V HA 0.311 4.432 4.120 0.002 0.000 0.310 69 V C 1.303 177.214 176.094 -0.305 0.000 1.181 69 V CA -0.503 61.340 62.300 -0.762 0.000 1.047 69 V CB 1.334 33.007 31.823 -0.249 0.000 1.068 69 V HN 0.189 nan 8.190 nan 0.000 0.441 70 T N -1.270 113.259 114.554 -0.042 0.000 2.777 70 T HA 0.069 4.420 4.350 0.002 0.000 0.266 70 T C 0.731 175.516 174.700 0.141 0.000 1.040 70 T CA 1.425 63.631 62.100 0.177 0.000 1.141 70 T CB -0.518 68.443 68.868 0.155 0.000 0.868 70 T HN 0.784 nan 8.240 nan 0.000 0.444 71 N N -0.304 118.478 118.700 0.138 0.000 3.046 71 N HA 0.586 5.328 4.740 0.002 0.000 0.243 71 N C -0.585 175.050 175.510 0.208 0.000 1.452 71 N CA -0.005 53.136 53.050 0.151 0.000 0.882 71 N CB 1.744 40.285 38.487 0.091 0.000 1.425 71 N HN 0.632 nan 8.380 nan 0.000 0.517 72 G N -0.838 108.056 108.800 0.157 0.000 2.359 72 G HA2 0.430 4.391 3.960 0.002 0.000 0.293 72 G HA3 0.430 4.391 3.960 0.002 0.000 0.293 72 G C -1.664 173.105 174.900 -0.218 0.000 1.300 72 G CA -0.196 44.922 45.100 0.030 0.000 0.888 72 G HN 0.616 nan 8.290 nan 0.000 0.541 73 A N -0.014 122.448 122.820 -0.596 0.000 3.037 73 A HA 0.651 4.972 4.320 0.002 0.000 0.272 73 A C -0.661 176.350 177.584 -0.955 0.000 1.723 73 A CA 0.028 51.709 52.037 -0.593 0.000 1.413 73 A CB -1.161 17.567 19.000 -0.453 0.000 1.112 73 A HN 0.960 nan 8.150 nan 0.000 0.606 74 F N 0.531 120.421 119.950 -0.099 0.000 2.710 74 F HA 0.198 4.726 4.527 0.002 0.000 0.345 74 F C 0.649 176.346 175.800 -0.172 0.000 1.362 74 F CA -0.675 57.208 58.000 -0.196 0.000 1.175 74 F CB 0.546 39.334 39.000 -0.354 0.000 1.561 74 F HN 0.173 nan 8.300 nan 0.000 0.593 75 T N 1.077 115.608 114.554 -0.039 0.000 2.866 75 T HA 0.339 4.690 4.350 0.002 0.000 0.293 75 T C 1.201 175.875 174.700 -0.044 0.000 1.005 75 T CA 1.667 63.741 62.100 -0.042 0.000 1.162 75 T CB 0.446 69.283 68.868 -0.052 0.000 0.968 75 T HN 0.992 nan 8.240 nan 0.000 0.530 76 G N 2.817 111.589 108.800 -0.047 0.000 2.213 76 G HA2 -0.174 3.787 3.960 0.002 0.000 0.236 76 G HA3 -0.174 3.787 3.960 0.002 0.000 0.236 76 G C 0.014 174.867 174.900 -0.077 0.000 0.991 76 G CA -0.318 44.744 45.100 -0.064 0.000 0.629 76 G HN 0.619 nan 8.290 nan 0.000 0.517 77 E N 0.276 120.434 120.200 -0.070 0.000 2.239 77 E HA 0.749 5.100 4.350 0.002 0.000 0.261 77 E C 0.599 177.193 176.600 -0.010 0.000 1.016 77 E CA -0.311 56.044 56.400 -0.075 0.000 0.882 77 E CB 1.910 31.496 29.700 -0.189 0.000 1.190 77 E HN 0.851 nan 8.360 nan 0.000 0.415 78 I N -2.512 118.070 120.570 0.019 0.000 2.828 78 I HA 0.552 4.723 4.170 0.002 0.000 0.302 78 I C -0.205 175.966 176.117 0.090 0.000 1.101 78 I CA -0.925 60.401 61.300 0.044 0.000 1.031 78 I CB 2.256 40.268 38.000 0.019 0.000 1.231 78 I HN 0.376 nan 8.210 nan 0.000 0.427 79 S N 2.304 118.064 115.700 0.101 0.000 2.681 79 S HA 0.623 5.095 4.470 0.002 0.000 0.299 79 S C -2.212 172.444 174.600 0.094 0.000 1.113 79 S CA -1.438 56.847 58.200 0.141 0.000 1.013 79 S CB 1.679 64.986 63.200 0.178 0.000 1.076 79 S HN 0.557 nan 8.310 nan 0.000 0.534 80 P HA -0.004 nan 4.420 nan 0.000 0.217 80 P C 1.685 178.973 177.300 -0.021 0.000 1.148 80 P CA 1.671 64.763 63.100 -0.013 0.000 0.828 80 P CB -0.408 31.211 31.700 -0.135 0.000 0.783 81 G N -0.659 108.145 108.800 0.007 0.000 2.440 81 G HA2 -0.271 3.690 3.960 0.002 0.000 0.218 81 G HA3 -0.271 3.690 3.960 0.002 0.000 0.218 81 G C 1.426 176.334 174.900 0.012 0.000 1.154 81 G CA 0.979 46.082 45.100 0.005 0.000 0.767 81 G HN 0.227 nan 8.290 nan 0.000 0.552 82 M N -0.133 119.485 119.600 0.029 0.000 2.175 82 M HA 0.117 4.598 4.480 0.002 0.000 0.264 82 M C 2.519 178.829 176.300 0.016 0.000 1.063 82 M CA 0.962 56.277 55.300 0.024 0.000 1.119 82 M CB -0.299 32.320 32.600 0.031 0.000 1.377 82 M HN 0.178 nan 8.290 nan 0.000 0.415 83 I N 0.145 120.723 120.570 0.013 0.000 2.179 83 I HA -0.293 3.879 4.170 0.002 0.000 0.242 83 I C 2.451 178.568 176.117 0.000 0.000 1.088 83 I CA 1.423 62.729 61.300 0.009 0.000 1.357 83 I CB -0.406 37.599 38.000 0.009 0.000 1.051 83 I HN 0.257 nan 8.210 nan 0.000 0.409 84 K N 0.310 120.702 120.400 -0.015 0.000 2.097 84 K HA -0.235 4.086 4.320 0.002 0.000 0.205 84 K C 1.707 178.300 176.600 -0.012 0.000 1.050 84 K CA 1.756 58.028 56.287 -0.025 0.000 0.938 84 K CB -0.231 32.242 32.500 -0.044 0.000 0.718 84 K HN 0.200 nan 8.250 nan 0.000 0.442 85 D N -0.003 120.395 120.400 -0.004 0.000 2.263 85 D HA -0.132 4.509 4.640 0.002 0.000 0.208 85 D C 0.981 177.287 176.300 0.009 0.000 0.971 85 D CA 0.828 54.830 54.000 0.003 0.000 0.867 85 D CB 0.091 40.896 40.800 0.008 0.000 0.929 85 D HN 0.146 nan 8.370 nan 0.000 0.492 86 C N -0.939 118.369 119.300 0.012 0.000 2.697 86 C HA 0.531 4.993 4.460 0.002 0.000 0.267 86 C C 1.851 176.853 174.990 0.019 0.000 1.278 86 C CA 0.358 59.389 59.018 0.021 0.000 1.708 86 C CB -0.720 27.038 27.740 0.029 0.000 1.860 86 C HN 0.608 nan 8.230 nan 0.000 0.589 87 G N 0.568 109.375 108.800 0.010 0.000 2.175 87 G HA2 -0.083 3.878 3.960 0.002 0.000 0.244 87 G HA3 -0.083 3.878 3.960 0.002 0.000 0.244 87 G C 0.165 175.074 174.900 0.015 0.000 0.982 87 G CA 0.211 45.316 45.100 0.009 0.000 0.641 87 G HN 0.876 nan 8.290 nan 0.000 0.527 88 A N 0.051 122.882 122.820 0.018 0.000 2.351 88 A HA 0.758 5.080 4.320 0.002 0.000 0.257 88 A C 1.355 178.951 177.584 0.019 0.000 1.087 88 A CA 1.272 53.330 52.037 0.035 0.000 0.798 88 A CB 0.568 19.590 19.000 0.037 0.000 1.033 88 A HN 1.420 nan 8.150 nan 0.000 0.488 89 T N -2.840 111.742 114.554 0.047 0.000 3.043 89 T HA 0.306 4.657 4.350 0.002 0.000 0.272 89 T C -0.233 174.331 174.700 -0.225 0.000 0.990 89 T CA -0.123 61.921 62.100 -0.093 0.000 0.897 89 T CB -0.197 68.594 68.868 -0.128 0.000 1.111 89 T HN 0.573 nan 8.240 nan 0.000 0.529 90 W N 0.092 121.392 121.300 -0.000 0.000 2.975 90 W HA 0.762 5.423 4.660 0.002 0.000 0.342 90 W C -1.329 175.184 176.519 -0.011 0.000 1.168 90 W CA -1.068 56.282 57.345 0.009 0.000 1.141 90 W CB 1.933 31.426 29.460 0.056 0.000 1.445 90 W HN -0.050 nan 8.180 nan 0.000 0.560 91 V N 2.171 122.256 119.914 0.286 0.000 2.777 91 V HA 0.570 4.692 4.120 0.002 0.000 0.306 91 V C -1.545 174.634 176.094 0.142 0.000 1.112 91 V CA -0.912 61.475 62.300 0.145 0.000 0.917 91 V CB 1.797 33.662 31.823 0.069 0.000 1.018 91 V HN 0.327 nan 8.190 nan 0.000 0.426 92 V N 8.006 127.975 119.914 0.092 0.000 2.461 92 V HA 0.486 4.608 4.120 0.002 0.000 0.275 92 V C 0.043 176.178 176.094 0.068 0.000 1.047 92 V CA -0.095 62.254 62.300 0.081 0.000 0.955 92 V CB 1.108 32.969 31.823 0.062 0.000 0.988 92 V HN 0.699 nan 8.190 nan 0.000 0.471 93 L N 3.459 124.720 121.223 0.064 0.000 2.370 93 L HA 0.744 5.085 4.340 0.002 0.000 0.266 93 L C 1.011 177.905 176.870 0.040 0.000 1.002 93 L CA -0.339 54.528 54.840 0.044 0.000 0.818 93 L CB 1.973 44.043 42.059 0.019 0.000 1.325 93 L HN 0.807 nan 8.230 nan 0.000 0.418 94 G N 0.163 108.983 108.800 0.034 0.000 2.153 94 G HA2 -0.271 3.690 3.960 0.002 0.000 0.252 94 G HA3 -0.271 3.690 3.960 0.002 0.000 0.252 94 G C 0.323 175.228 174.900 0.008 0.000 0.994 94 G CA 0.149 45.253 45.100 0.006 0.000 0.698 94 G HN 0.798 nan 8.290 nan 0.000 0.521 95 H N 1.332 120.391 119.070 -0.018 0.000 2.972 95 H HA 0.220 4.777 4.556 0.002 0.000 0.343 95 H C 2.121 177.433 175.328 -0.027 0.000 1.054 95 H CA 1.162 57.203 56.048 -0.012 0.000 1.412 95 H CB 0.889 30.657 29.762 0.010 0.000 1.385 95 H HN 0.418 nan 8.280 nan 0.000 0.600 96 S N 3.174 118.652 115.700 -0.371 0.000 2.392 96 S HA -0.242 4.229 4.470 0.002 0.000 0.232 96 S C 1.588 176.251 174.600 0.105 0.000 1.041 96 S CA 1.776 59.914 58.200 -0.104 0.000 1.026 96 S CB -0.172 62.990 63.200 -0.063 0.000 0.845 96 S HN 0.779 nan 8.310 nan 0.000 0.465 97 E N 0.627 121.051 120.200 0.372 0.000 2.106 97 E HA -0.016 4.335 4.350 0.002 0.000 0.192 97 E C 2.502 179.275 176.600 0.288 0.000 0.984 97 E CA 0.791 57.382 56.400 0.318 0.000 0.806 97 E CB 0.005 29.924 29.700 0.364 0.000 0.750 97 E HN 0.337 nan 8.360 nan 0.000 0.458 98 R N 0.557 121.233 120.500 0.294 0.000 2.075 98 R HA 0.003 4.344 4.340 0.002 0.000 0.232 98 R C 2.171 178.535 176.300 0.106 0.000 1.126 98 R CA 1.039 57.304 56.100 0.275 0.000 0.963 98 R CB -0.457 29.937 30.300 0.157 0.000 0.858 98 R HN 0.172 nan 8.270 nan 0.000 0.435 99 R N -0.396 120.050 120.500 -0.090 0.000 2.062 99 R HA -0.075 4.266 4.340 0.002 0.000 0.231 99 R C 2.014 178.131 176.300 -0.306 0.000 1.136 99 R CA 1.672 57.595 56.100 -0.294 0.000 0.948 99 R CB -0.310 29.612 30.300 -0.631 0.000 0.845 99 R HN 0.481 nan 8.270 nan 0.000 0.430 100 H N -1.196 117.883 119.070 0.015 0.000 2.547 100 H HA 0.089 4.646 4.556 0.002 0.000 0.272 100 H C 1.739 177.007 175.328 -0.100 0.000 0.971 100 H CA 0.434 56.464 56.048 -0.030 0.000 1.245 100 H CB 0.558 30.302 29.762 -0.029 0.000 1.440 100 H HN -0.058 nan 8.280 nan 0.000 0.540 101 V N -0.589 119.260 119.914 -0.108 0.000 2.795 101 V HA -0.031 4.090 4.120 0.002 0.000 0.243 101 V C 0.585 176.283 176.094 -0.661 0.000 1.069 101 V CA 1.034 63.072 62.300 -0.436 0.000 1.089 101 V CB -0.005 31.404 31.823 -0.688 0.000 0.756 101 V HN 0.267 nan 8.190 nan 0.000 0.471 102 F N 0.736 120.700 119.950 0.023 0.000 2.654 102 F HA 0.550 5.079 4.527 0.003 0.000 0.303 102 F C 1.733 177.537 175.800 0.007 0.000 1.099 102 F CA 0.152 58.159 58.000 0.013 0.000 1.270 102 F CB -0.153 38.852 39.000 0.008 0.000 1.024 102 F HN 0.208 nan 8.300 nan 0.000 0.548 103 G N 0.910 109.757 108.800 0.077 0.000 2.283 103 G HA2 -0.309 3.652 3.960 0.002 0.000 0.280 103 G HA3 -0.309 3.652 3.960 0.002 0.000 0.280 103 G C -0.313 174.619 174.900 0.053 0.000 1.029 103 G CA 0.008 45.139 45.100 0.052 0.000 0.840 103 G HN 0.241 nan 8.290 nan 0.000 0.505 104 D N 0.919 121.350 120.400 0.051 0.000 2.412 104 D HA 0.410 5.051 4.640 0.002 0.000 0.257 104 D C 1.272 177.574 176.300 0.002 0.000 1.217 104 D CA 0.881 54.902 54.000 0.035 0.000 0.897 104 D CB 0.809 41.628 40.800 0.031 0.000 1.132 104 D HN 0.574 nan 8.370 nan 0.000 0.493 105 S N 1.924 117.630 115.700 0.010 0.000 2.593 105 S HA 0.071 4.542 4.470 0.002 0.000 0.269 105 S C 1.039 175.633 174.600 -0.009 0.000 1.334 105 S CA -0.684 57.518 58.200 0.003 0.000 1.015 105 S CB 1.385 64.591 63.200 0.010 0.000 0.912 105 S HN 0.319 nan 8.310 nan 0.000 0.541 106 D N 0.718 121.113 120.400 -0.007 0.000 2.144 106 D HA -0.143 4.498 4.640 0.002 0.000 0.199 106 D C 1.761 178.052 176.300 -0.014 0.000 0.984 106 D CA 1.470 55.464 54.000 -0.010 0.000 0.834 106 D CB -0.132 40.668 40.800 -0.000 0.000 0.955 106 D HN 0.893 nan 8.370 nan 0.000 0.465 107 E N 0.531 120.725 120.200 -0.011 0.000 2.051 107 E HA -0.140 4.211 4.350 0.002 0.000 0.192 107 E C 2.387 178.965 176.600 -0.037 0.000 0.991 107 E CA 0.379 56.768 56.400 -0.018 0.000 0.799 107 E CB -0.124 29.569 29.700 -0.012 0.000 0.748 107 E HN 0.208 nan 8.360 nan 0.000 0.449 108 L N 0.876 122.076 121.223 -0.038 0.000 2.083 108 L HA -0.166 4.175 4.340 0.002 0.000 0.209 108 L C 2.411 179.239 176.870 -0.070 0.000 1.083 108 L CA 1.043 55.844 54.840 -0.065 0.000 0.752 108 L CB -0.203 41.835 42.059 -0.035 0.000 0.899 108 L HN 0.306 nan 8.230 nan 0.000 0.433 109 I N -0.382 120.162 120.570 -0.043 0.000 2.208 109 I HA -0.249 3.923 4.170 0.002 0.000 0.245 109 I C 2.565 178.652 176.117 -0.050 0.000 1.097 109 I CA 1.367 62.643 61.300 -0.040 0.000 1.363 109 I CB -0.870 37.113 38.000 -0.029 0.000 1.051 109 I HN 0.339 nan 8.210 nan 0.000 0.413 110 G N 0.074 108.846 108.800 -0.047 0.000 2.440 110 G HA2 -0.257 3.704 3.960 0.002 0.000 0.218 110 G HA3 -0.257 3.704 3.960 0.002 0.000 0.218 110 G C 1.556 176.418 174.900 -0.063 0.000 1.154 110 G CA 0.494 45.565 45.100 -0.048 0.000 0.767 110 G HN 0.428 nan 8.290 nan 0.000 0.552 111 Q N 0.084 119.835 119.800 -0.081 0.000 2.119 111 Q HA -0.027 4.315 4.340 0.002 0.000 0.201 111 Q C 2.581 178.517 176.000 -0.107 0.000 0.972 111 Q CA 1.194 56.933 55.803 -0.107 0.000 0.847 111 Q CB -0.118 28.525 28.738 -0.160 0.000 0.903 111 Q HN 0.420 nan 8.270 nan 0.000 0.433 112 K N 0.108 120.440 120.400 -0.114 0.000 2.057 112 K HA -0.103 4.218 4.320 0.002 0.000 0.206 112 K C 2.113 178.689 176.600 -0.040 0.000 1.050 112 K CA 1.214 57.452 56.287 -0.081 0.000 0.935 112 K CB -0.078 32.380 32.500 -0.069 0.000 0.715 112 K HN 0.012 nan 8.250 nan 0.000 0.439 113 V N 1.560 121.440 119.914 -0.057 0.000 2.295 113 V HA -0.281 3.840 4.120 0.002 0.000 0.246 113 V C 2.399 178.441 176.094 -0.085 0.000 1.049 113 V CA 2.112 64.368 62.300 -0.074 0.000 1.024 113 V CB -0.733 31.034 31.823 -0.092 0.000 0.648 113 V HN 0.369 nan 8.190 nan 0.000 0.447 114 A N -0.992 121.786 122.820 -0.069 0.000 1.883 114 A HA -0.309 4.012 4.320 0.002 0.000 0.217 114 A C 2.268 179.830 177.584 -0.038 0.000 1.186 114 A CA 2.179 54.178 52.037 -0.062 0.000 0.624 114 A CB -0.961 18.013 19.000 -0.044 0.000 0.822 114 A HN 0.721 nan 8.150 nan 0.000 0.444 115 H N -0.367 118.637 119.070 -0.110 0.000 2.326 115 H HA -0.057 4.500 4.556 0.002 0.000 0.301 115 H C 2.359 177.633 175.328 -0.091 0.000 1.081 115 H CA 1.476 57.462 56.048 -0.103 0.000 1.334 115 H CB -0.073 29.613 29.762 -0.126 0.000 1.385 115 H HN 0.433 nan 8.280 nan 0.000 0.504 116 A N 1.243 123.967 122.820 -0.159 0.000 1.908 116 A HA -0.135 4.186 4.320 0.002 0.000 0.218 116 A C 2.722 180.181 177.584 -0.208 0.000 1.181 116 A CA 1.372 53.293 52.037 -0.193 0.000 0.627 116 A CB -0.860 18.086 19.000 -0.090 0.000 0.818 116 A HN 0.423 nan 8.150 nan 0.000 0.445 117 L N -0.959 120.158 121.223 -0.176 0.000 2.093 117 L HA -0.142 4.200 4.340 0.002 0.000 0.208 117 L C 3.044 179.809 176.870 -0.175 0.000 1.085 117 L CA 0.894 55.627 54.840 -0.178 0.000 0.755 117 L CB -0.494 41.459 42.059 -0.176 0.000 0.904 117 L HN 0.432 nan 8.230 nan 0.000 0.435 118 A N -0.573 122.141 122.820 -0.176 0.000 1.972 118 A HA -0.157 4.164 4.320 0.002 0.000 0.219 118 A C 2.018 179.491 177.584 -0.186 0.000 1.169 118 A CA 1.261 53.205 52.037 -0.154 0.000 0.635 118 A CB -0.245 18.684 19.000 -0.118 0.000 0.810 118 A HN 0.308 nan 8.150 nan 0.000 0.446 119 E N -1.043 118.994 120.200 -0.272 0.000 2.502 119 E HA 0.153 4.505 4.350 0.002 0.000 0.194 119 E C 1.162 177.658 176.600 -0.174 0.000 1.062 119 E CA 0.632 56.885 56.400 -0.245 0.000 0.867 119 E CB -0.264 29.231 29.700 -0.341 0.000 0.888 119 E HN 0.784 nan 8.360 nan 0.000 0.510 120 G N 1.207 109.906 108.800 -0.169 0.000 2.136 120 G HA2 -0.267 3.695 3.960 0.002 0.000 0.242 120 G HA3 -0.267 3.695 3.960 0.002 0.000 0.242 120 G C -0.037 174.749 174.900 -0.188 0.000 0.989 120 G CA 0.245 45.251 45.100 -0.157 0.000 0.682 120 G HN 0.205 nan 8.290 nan 0.000 0.522 121 L N 1.036 122.137 121.223 -0.202 0.000 2.360 121 L HA 0.808 5.150 4.340 0.002 0.000 0.271 121 L C 1.124 177.812 176.870 -0.302 0.000 1.057 121 L CA 0.129 54.833 54.840 -0.226 0.000 0.803 121 L CB 1.295 43.262 42.059 -0.153 0.000 1.207 121 L HN 0.304 nan 8.230 nan 0.000 0.445 122 G N 2.106 110.610 108.800 -0.493 0.000 2.476 122 G HA2 0.544 4.506 3.960 0.002 0.000 0.286 122 G HA3 0.544 4.506 3.960 0.002 0.000 0.286 122 G C -1.382 173.447 174.900 -0.118 0.000 1.177 122 G CA -0.344 44.343 45.100 -0.688 0.000 0.870 122 G HN 0.456 nan 8.290 nan 0.000 0.528 123 V N 1.893 121.867 119.914 0.100 0.000 2.588 123 V HA 0.354 4.476 4.120 0.002 0.000 0.304 123 V C -0.216 176.053 176.094 0.293 0.000 1.042 123 V CA -0.541 61.882 62.300 0.206 0.000 0.877 123 V CB 1.802 33.633 31.823 0.013 0.000 0.996 123 V HN 0.630 nan 8.190 nan 0.000 0.425 124 I N 4.359 125.063 120.570 0.223 0.000 2.307 124 I HA 0.537 4.708 4.170 0.002 0.000 0.287 124 I C 0.571 176.714 176.117 0.044 0.000 1.054 124 I CA -0.260 61.075 61.300 0.057 0.000 1.218 124 I CB 1.292 39.295 38.000 0.005 0.000 1.398 124 I HN 0.699 nan 8.210 nan 0.000 0.475 125 A N 6.431 129.263 122.820 0.020 0.000 2.269 125 A HA 0.492 4.813 4.320 0.002 0.000 0.302 125 A C -0.265 177.326 177.584 0.011 0.000 1.266 125 A CA -0.342 51.702 52.037 0.012 0.000 0.894 125 A CB 0.133 19.130 19.000 -0.005 0.000 1.147 125 A HN 0.761 nan 8.150 nan 0.000 0.537 126 C N 3.380 122.682 119.300 0.004 0.000 2.365 126 C HA 0.756 5.217 4.460 0.002 0.000 0.351 126 C C 0.447 175.425 174.990 -0.021 0.000 1.240 126 C CA -0.422 58.582 59.018 -0.023 0.000 2.062 126 C CB -0.644 27.056 27.740 -0.066 0.000 2.387 126 C HN 0.781 nan 8.230 nan 0.000 0.537 127 I N 0.243 120.811 120.570 -0.003 0.000 3.074 127 I HA 1.025 5.196 4.170 0.002 0.000 0.310 127 I C -0.243 175.905 176.117 0.052 0.000 1.153 127 I CA -0.547 60.777 61.300 0.041 0.000 0.993 127 I CB 2.340 40.391 38.000 0.086 0.000 1.237 127 I HN 0.839 nan 8.210 nan 0.000 0.443 128 G N 2.246 111.112 108.800 0.110 0.000 2.378 128 G HA2 0.326 4.287 3.960 0.002 0.000 0.302 128 G HA3 0.326 4.287 3.960 0.002 0.000 0.302 128 G C -1.916 173.087 174.900 0.172 0.000 1.669 128 G CA -0.692 44.476 45.100 0.113 0.000 0.920 128 G HN 0.993 nan 8.290 nan 0.000 0.697 129 E N 1.594 121.947 120.200 0.255 0.000 2.214 129 E HA 0.549 4.901 4.350 0.002 0.000 0.274 129 E C -0.302 176.419 176.600 0.201 0.000 0.977 129 E CA -0.489 56.025 56.400 0.190 0.000 0.827 129 E CB 1.999 31.784 29.700 0.141 0.000 1.130 129 E HN 0.448 nan 8.360 nan 0.000 0.394 130 K N 1.144 121.586 120.400 0.069 0.000 2.117 130 K HA 0.121 4.442 4.320 0.002 0.000 0.240 130 K C 1.066 177.741 176.600 0.126 0.000 1.031 130 K CA -0.625 55.672 56.287 0.017 0.000 0.909 130 K CB 0.554 32.973 32.500 -0.135 0.000 1.097 130 K HN 0.322 nan 8.250 nan 0.000 0.492 131 L N 2.071 123.374 121.223 0.133 0.000 2.012 131 L HA -0.232 4.109 4.340 0.002 0.000 0.210 131 L C 1.868 178.771 176.870 0.054 0.000 1.073 131 L CA 2.019 56.955 54.840 0.160 0.000 0.748 131 L CB -0.624 41.512 42.059 0.129 0.000 0.891 131 L HN 0.870 nan 8.230 nan 0.000 0.431 132 D N -1.093 119.319 120.400 0.020 0.000 2.144 132 D HA -0.259 4.382 4.640 0.002 0.000 0.199 132 D C 1.641 177.932 176.300 -0.014 0.000 0.984 132 D CA 1.756 55.755 54.000 -0.002 0.000 0.834 132 D CB -0.425 40.371 40.800 -0.008 0.000 0.955 132 D HN 0.604 nan 8.370 nan 0.000 0.465 133 E N 0.234 120.427 120.200 -0.012 0.000 2.072 133 E HA -0.146 4.205 4.350 0.002 0.000 0.190 133 E C 2.311 178.875 176.600 -0.060 0.000 0.982 133 E CA 0.697 57.083 56.400 -0.024 0.000 0.803 133 E CB -0.058 29.639 29.700 -0.005 0.000 0.755 133 E HN 0.122 nan 8.360 nan 0.000 0.453 134 R N 1.471 121.923 120.500 -0.080 0.000 2.073 134 R HA -0.152 4.189 4.340 0.002 0.000 0.234 134 R C 2.089 178.290 176.300 -0.165 0.000 1.134 134 R CA 1.483 57.461 56.100 -0.203 0.000 0.952 134 R CB -0.044 30.047 30.300 -0.349 0.000 0.850 134 R HN 0.055 nan 8.270 nan 0.000 0.433 135 E N 0.302 120.444 120.200 -0.096 0.000 2.058 135 E HA -0.165 4.186 4.350 0.002 0.000 0.194 135 E C 1.732 178.294 176.600 -0.064 0.000 0.997 135 E CA 1.490 57.848 56.400 -0.070 0.000 0.801 135 E CB -0.437 29.244 29.700 -0.031 0.000 0.746 135 E HN 0.485 nan 8.360 nan 0.000 0.450 136 A N 0.409 123.197 122.820 -0.054 0.000 2.248 136 A HA 0.168 4.489 4.320 0.002 0.000 0.210 136 A C 1.643 179.194 177.584 -0.056 0.000 1.174 136 A CA 1.049 53.059 52.037 -0.044 0.000 0.750 136 A CB -0.708 18.273 19.000 -0.032 0.000 0.780 136 A HN 0.303 nan 8.150 nan 0.000 0.478 137 G N 0.010 108.761 108.800 -0.082 0.000 2.225 137 G HA2 -0.288 3.673 3.960 0.002 0.000 0.267 137 G HA3 -0.288 3.673 3.960 0.002 0.000 0.267 137 G C 0.469 175.315 174.900 -0.090 0.000 1.024 137 G CA 0.584 45.628 45.100 -0.093 0.000 0.784 137 G HN 1.443 nan 8.290 nan 0.000 0.507 138 I N -3.294 117.223 120.570 -0.088 0.000 3.736 138 I HA 0.373 4.545 4.170 0.002 0.000 0.338 138 I C 1.496 177.545 176.117 -0.113 0.000 1.558 138 I CA 0.134 61.384 61.300 -0.083 0.000 1.147 138 I CB -0.073 37.897 38.000 -0.050 0.000 1.275 138 I HN -0.089 nan 8.210 nan 0.000 0.454 139 T N 1.407 115.870 114.554 -0.150 0.000 2.635 139 T HA -0.177 4.174 4.350 0.002 0.000 0.267 139 T C 1.628 176.168 174.700 -0.267 0.000 1.040 139 T CA 2.394 64.391 62.100 -0.171 0.000 1.156 139 T CB -0.154 68.593 68.868 -0.201 0.000 0.863 139 T HN 0.581 nan 8.240 nan 0.000 0.430 140 E N 0.779 120.752 120.200 -0.378 0.000 2.058 140 E HA -0.183 4.168 4.350 0.002 0.000 0.194 140 E C 2.315 178.562 176.600 -0.589 0.000 0.997 140 E CA 1.071 57.012 56.400 -0.765 0.000 0.801 140 E CB -0.175 29.148 29.700 -0.628 0.000 0.746 140 E HN 0.427 nan 8.360 nan 0.000 0.450 141 K N 1.027 121.289 120.400 -0.230 0.000 2.001 141 K HA -0.207 4.115 4.320 0.002 0.000 0.214 141 K C 2.176 178.744 176.600 -0.054 0.000 1.050 141 K CA 1.743 57.992 56.287 -0.064 0.000 0.934 141 K CB -0.141 32.343 32.500 -0.026 0.000 0.718 141 K HN -0.040 nan 8.250 nan 0.000 0.443 142 V N 1.131 121.001 119.914 -0.073 0.000 2.261 142 V HA -0.253 3.868 4.120 0.002 0.000 0.246 142 V C 2.377 178.452 176.094 -0.031 0.000 1.047 142 V CA 1.969 64.252 62.300 -0.028 0.000 1.015 142 V CB -0.460 31.362 31.823 -0.001 0.000 0.642 142 V HN 0.471 nan 8.190 nan 0.000 0.446 143 V N -3.068 116.794 119.914 -0.086 0.000 2.515 143 V HA -0.140 3.981 4.120 0.002 0.000 0.250 143 V C 2.306 178.377 176.094 -0.037 0.000 1.058 143 V CA 1.663 63.933 62.300 -0.050 0.000 1.064 143 V CB -1.024 30.765 31.823 -0.058 0.000 0.675 143 V HN 0.333 nan 8.190 nan 0.000 0.461 144 F N 1.507 121.322 119.950 -0.226 0.000 2.206 144 F HA 0.127 4.655 4.527 0.002 0.000 0.298 144 F C 2.545 178.104 175.800 -0.401 0.000 1.090 144 F CA 1.080 58.794 58.000 -0.476 0.000 1.323 144 F CB -0.942 37.890 39.000 -0.280 0.000 1.028 144 F HN 0.283 nan 8.300 nan 0.000 0.492 145 E N -0.109 120.099 120.200 0.013 0.000 2.077 145 E HA -0.224 4.127 4.350 0.002 0.000 0.193 145 E C 2.098 178.670 176.600 -0.046 0.000 0.989 145 E CA 1.234 57.636 56.400 0.003 0.000 0.800 145 E CB -0.275 29.444 29.700 0.030 0.000 0.746 145 E HN 0.519 nan 8.360 nan 0.000 0.452 146 Q N 0.006 119.778 119.800 -0.047 0.000 2.079 146 Q HA -0.108 4.233 4.340 0.002 0.000 0.200 146 Q C 2.207 178.155 176.000 -0.087 0.000 0.974 146 Q CA 1.641 57.418 55.803 -0.042 0.000 0.840 146 Q CB -0.055 28.677 28.738 -0.009 0.000 0.898 146 Q HN 0.201 nan 8.270 nan 0.000 0.430 147 T N 1.074 115.517 114.554 -0.184 0.000 2.867 147 T HA -0.133 4.218 4.350 0.002 0.000 0.268 147 T C 1.659 176.162 174.700 -0.327 0.000 1.057 147 T CA 1.106 63.045 62.100 -0.268 0.000 1.136 147 T CB -0.061 68.533 68.868 -0.458 0.000 0.874 147 T HN 0.229 nan 8.240 nan 0.000 0.466 148 K N 0.974 121.126 120.400 -0.415 0.000 2.026 148 K HA -0.087 4.234 4.320 0.002 0.000 0.208 148 K C 2.186 178.819 176.600 0.056 0.000 1.048 148 K CA 1.098 57.329 56.287 -0.092 0.000 0.929 148 K CB -0.306 32.233 32.500 0.065 0.000 0.713 148 K HN 0.139 nan 8.250 nan 0.000 0.439 149 V N 1.737 121.655 119.914 0.006 0.000 2.332 149 V HA -0.276 3.845 4.120 0.002 0.000 0.248 149 V C 2.310 178.412 176.094 0.014 0.000 1.055 149 V CA 1.792 64.102 62.300 0.018 0.000 1.038 149 V CB -0.347 31.475 31.823 -0.002 0.000 0.651 149 V HN 0.327 nan 8.190 nan 0.000 0.450 150 I N 0.314 120.886 120.570 0.003 0.000 2.142 150 I HA -0.239 3.932 4.170 0.002 0.000 0.240 150 I C 2.690 178.807 176.117 -0.000 0.000 1.078 150 I CA 1.539 62.827 61.300 -0.019 0.000 1.343 150 I CB -0.612 37.385 38.000 -0.006 0.000 1.046 150 I HN 0.286 nan 8.210 nan 0.000 0.405 151 A N 0.372 123.303 122.820 0.185 0.000 1.908 151 A HA -0.259 4.062 4.320 0.002 0.000 0.218 151 A C 1.885 179.601 177.584 0.220 0.000 1.181 151 A CA 2.126 54.402 52.037 0.399 0.000 0.627 151 A CB -0.648 18.758 19.000 0.676 0.000 0.818 151 A HN 0.378 nan 8.150 nan 0.000 0.445 152 D N -0.029 120.465 120.400 0.157 0.000 2.309 152 D HA -0.071 4.571 4.640 0.002 0.000 0.212 152 D C 0.759 177.078 176.300 0.032 0.000 0.968 152 D CA 0.768 54.828 54.000 0.100 0.000 0.882 152 D CB -0.196 40.653 40.800 0.082 0.000 0.918 152 D HN 0.475 nan 8.370 nan 0.000 0.503 153 N N -0.091 118.600 118.700 -0.016 0.000 2.200 153 N HA 0.060 4.801 4.740 0.002 0.000 0.224 153 N C -0.671 174.751 175.510 -0.147 0.000 1.179 153 N CA 0.038 53.048 53.050 -0.068 0.000 0.877 153 N CB 2.267 40.714 38.487 -0.067 0.000 1.072 153 N HN -0.067 nan 8.380 nan 0.000 0.519 154 V N 1.375 121.164 119.914 -0.208 0.000 2.409 154 V HA 0.256 4.377 4.120 0.002 0.000 0.291 154 V C 0.807 176.749 176.094 -0.253 0.000 1.020 154 V CA -0.464 61.595 62.300 -0.401 0.000 0.848 154 V CB 2.216 33.449 31.823 -0.984 0.000 0.990 154 V HN -0.006 nan 8.190 nan 0.000 0.430 155 K N 1.794 122.082 120.400 -0.187 0.000 2.348 155 K HA 0.188 4.509 4.320 0.002 0.000 0.194 155 K C -0.078 176.499 176.600 -0.038 0.000 1.052 155 K CA 0.197 56.443 56.287 -0.068 0.000 1.004 155 K CB 0.517 32.986 32.500 -0.052 0.000 0.873 155 K HN 0.631 nan 8.250 nan 0.000 0.523 156 D N -0.930 119.400 120.400 -0.116 0.000 2.476 156 D HA 0.108 4.750 4.640 0.002 0.000 0.251 156 D C -0.423 175.833 176.300 -0.074 0.000 1.291 156 D CA -0.621 53.362 54.000 -0.029 0.000 0.939 156 D CB 0.434 41.213 40.800 -0.036 0.000 1.221 156 D HN -0.056 nan 8.370 nan 0.000 0.567 157 W N 2.268 123.569 121.300 0.001 0.000 2.699 157 W HA -0.042 4.619 4.660 0.002 0.000 0.249 157 W C 2.430 178.956 176.519 0.011 0.000 1.280 157 W CA 0.784 58.135 57.345 0.010 0.000 1.345 157 W CB -0.041 29.431 29.460 0.020 0.000 1.128 157 W HN 0.519 nan 8.180 nan 0.000 0.642 158 S N 0.093 115.899 115.700 0.177 0.000 2.442 158 S HA -0.150 4.321 4.470 0.002 0.000 0.236 158 S C 1.521 176.161 174.600 0.067 0.000 1.007 158 S CA 0.957 59.227 58.200 0.118 0.000 0.965 158 S CB -0.195 63.047 63.200 0.070 0.000 0.773 158 S HN 0.094 nan 8.310 nan 0.000 0.504 159 K N 1.072 121.464 120.400 -0.013 0.000 2.397 159 K HA 0.414 4.735 4.320 0.002 0.000 0.202 159 K C -0.440 176.120 176.600 -0.067 0.000 1.022 159 K CA -0.010 56.196 56.287 -0.135 0.000 1.141 159 K CB 0.755 33.123 32.500 -0.219 0.000 0.857 159 K HN 0.320 nan 8.250 nan 0.000 0.514 160 V N 1.014 120.965 119.914 0.063 0.000 2.680 160 V HA 0.433 4.555 4.120 0.002 0.000 0.309 160 V C -0.364 175.833 176.094 0.172 0.000 1.052 160 V CA -0.991 61.367 62.300 0.096 0.000 0.908 160 V CB 2.558 34.308 31.823 -0.121 0.000 1.001 160 V HN -0.241 nan 8.190 nan 0.000 0.431 161 V N 5.042 125.005 119.914 0.082 0.000 2.577 161 V HA 0.472 4.594 4.120 0.002 0.000 0.303 161 V C -0.499 175.563 176.094 -0.052 0.000 1.042 161 V CA -0.497 61.733 62.300 -0.115 0.000 0.872 161 V CB 1.969 33.405 31.823 -0.645 0.000 0.998 161 V HN 0.643 nan 8.190 nan 0.000 0.423 162 L N 4.224 125.453 121.223 0.010 0.000 2.292 162 L HA 0.790 5.132 4.340 0.002 0.000 0.284 162 L C 0.362 177.222 176.870 -0.016 0.000 1.065 162 L CA -0.333 54.530 54.840 0.037 0.000 0.806 162 L CB 1.521 43.638 42.059 0.097 0.000 1.175 162 L HN 0.745 nan 8.230 nan 0.000 0.431 163 A N 3.599 126.419 122.820 0.000 0.000 2.304 163 A HA 0.443 4.764 4.320 0.002 0.000 0.314 163 A C -1.334 176.276 177.584 0.044 0.000 1.187 163 A CA -0.399 51.648 52.037 0.016 0.000 0.810 163 A CB 0.661 19.662 19.000 0.001 0.000 1.183 163 A HN 0.580 nan 8.150 nan 0.000 0.487 164 Y N 2.044 122.322 120.300 -0.038 0.000 2.367 164 Y HA 0.445 4.996 4.550 0.002 0.000 0.342 164 Y C -0.082 175.817 175.900 -0.001 0.000 0.979 164 Y CA -0.471 57.629 58.100 -0.001 0.000 1.161 164 Y CB 0.850 39.324 38.460 0.022 0.000 1.155 164 Y HN 0.685 nan 8.280 nan 0.000 0.503 165 E N 8.882 128.654 120.200 -0.714 0.000 2.092 165 E HA 0.227 4.578 4.350 0.002 0.000 0.271 165 E C -2.511 173.542 176.600 -0.911 0.000 0.919 165 E CA -2.314 53.662 56.400 -0.706 0.000 0.760 165 E CB 1.089 30.524 29.700 -0.441 0.000 1.106 165 E HN 0.459 nan 8.360 nan 0.000 0.408 166 P HA 0.013 nan 4.420 nan 0.000 0.244 166 P C 0.848 177.708 177.300 -0.733 0.000 1.769 166 P CA 0.025 62.702 63.100 -0.705 0.000 1.102 166 P CB 0.395 31.757 31.700 -0.564 0.000 1.937 167 V N 2.338 122.026 119.914 -0.377 0.000 2.469 167 V HA -0.189 3.932 4.120 0.002 0.000 0.251 167 V C 2.230 178.199 176.094 -0.208 0.000 1.064 167 V CA 1.779 63.934 62.300 -0.241 0.000 1.066 167 V CB -1.351 30.407 31.823 -0.109 0.000 0.667 167 V HN 0.572 nan 8.190 nan 0.000 0.461 168 W N 0.605 121.866 121.300 -0.066 0.000 2.632 168 W HA 0.150 4.812 4.660 0.003 0.000 0.248 168 W C 1.479 177.988 176.519 -0.017 0.000 1.259 168 W CA 0.779 58.102 57.345 -0.037 0.000 1.288 168 W CB -0.698 28.760 29.460 -0.004 0.000 1.136 168 W HN 0.341 nan 8.180 nan 0.000 0.640 169 A N 0.682 123.081 122.820 -0.701 0.000 2.503 169 A HA 0.347 4.668 4.320 0.002 0.000 0.263 169 A C 0.377 177.771 177.584 -0.316 0.000 1.258 169 A CA -0.376 51.310 52.037 -0.584 0.000 0.936 169 A CB -0.429 17.969 19.000 -1.004 0.000 1.070 169 A HN 0.178 nan 8.150 nan 0.000 0.522 170 I N 0.794 121.218 120.570 -0.244 0.000 2.291 170 I HA 0.377 4.548 4.170 0.002 0.000 0.290 170 I C 1.315 177.380 176.117 -0.088 0.000 1.050 170 I CA 0.142 61.349 61.300 -0.155 0.000 1.245 170 I CB 0.699 38.613 38.000 -0.143 0.000 1.405 170 I HN 0.365 nan 8.210 nan 0.000 0.478 171 G N 4.276 113.037 108.800 -0.066 0.000 2.283 171 G HA2 -0.322 3.639 3.960 0.002 0.000 0.280 171 G HA3 -0.322 3.639 3.960 0.002 0.000 0.280 171 G C 0.685 175.570 174.900 -0.025 0.000 1.029 171 G CA 0.857 45.935 45.100 -0.038 0.000 0.840 171 G HN 0.753 nan 8.290 nan 0.000 0.505 172 T N -4.445 110.096 114.554 -0.021 0.000 3.010 172 T HA 0.491 4.842 4.350 0.002 0.000 0.257 172 T C 2.219 176.934 174.700 0.024 0.000 1.020 172 T CA 1.531 63.636 62.100 0.009 0.000 0.938 172 T CB 0.750 69.638 68.868 0.034 0.000 1.049 172 T HN 2.070 nan 8.240 nan 0.000 0.522 173 G N 1.713 110.521 108.800 0.013 0.000 2.258 173 G HA2 -0.215 3.747 3.960 0.002 0.000 0.233 173 G HA3 -0.215 3.747 3.960 0.002 0.000 0.233 173 G C 0.138 175.065 174.900 0.044 0.000 1.006 173 G CA -0.108 45.007 45.100 0.024 0.000 0.620 173 G HN 0.581 nan 8.290 nan 0.000 0.511 174 K N 1.635 122.078 120.400 0.072 0.000 2.258 174 K HA 0.507 4.829 4.320 0.002 0.000 0.264 174 K C 0.448 177.085 176.600 0.063 0.000 1.007 174 K CA 0.788 57.157 56.287 0.137 0.000 0.941 174 K CB 1.100 33.785 32.500 0.309 0.000 0.966 174 K HN 0.663 nan 8.250 nan 0.000 0.480 175 T N -1.935 112.686 114.554 0.112 0.000 2.840 175 T HA 0.577 4.928 4.350 0.002 0.000 0.287 175 T C -0.410 174.365 174.700 0.124 0.000 0.991 175 T CA -0.989 61.145 62.100 0.056 0.000 0.964 175 T CB 1.354 70.257 68.868 0.059 0.000 0.954 175 T HN 0.451 nan 8.240 nan 0.000 0.438 176 A N 4.060 126.901 122.820 0.035 0.000 2.404 176 A HA 0.611 4.932 4.320 0.002 0.000 0.273 176 A C 0.986 178.675 177.584 0.175 0.000 1.144 176 A CA -0.435 51.713 52.037 0.185 0.000 0.806 176 A CB -0.292 18.760 19.000 0.086 0.000 1.080 176 A HN 1.212 nan 8.150 nan 0.000 0.509 177 T N 1.013 115.680 114.554 0.189 0.000 2.899 177 T HA 0.495 4.847 4.350 0.002 0.000 0.284 177 T C -1.521 173.207 174.700 0.046 0.000 1.004 177 T CA -1.543 60.617 62.100 0.100 0.000 1.043 177 T CB 1.260 70.182 68.868 0.089 0.000 1.013 177 T HN 0.407 nan 8.240 nan 0.000 0.518 178 P HA -0.128 nan 4.420 nan 0.000 0.219 178 P C 1.104 178.365 177.300 -0.066 0.000 1.146 178 P CA 1.115 64.161 63.100 -0.090 0.000 0.808 178 P CB 0.183 31.848 31.700 -0.057 0.000 0.779 179 Q N 0.657 120.452 119.800 -0.009 0.000 2.050 179 Q HA -0.177 4.164 4.340 0.002 0.000 0.202 179 Q C 2.495 178.508 176.000 0.023 0.000 0.980 179 Q CA 1.780 57.585 55.803 0.003 0.000 0.840 179 Q CB -1.051 27.698 28.738 0.018 0.000 0.898 179 Q HN 0.525 nan 8.270 nan 0.000 0.424 180 Q N -0.539 119.304 119.800 0.073 0.000 2.297 180 Q HA 0.067 4.409 4.340 0.002 0.000 0.204 180 Q C 1.837 177.931 176.000 0.157 0.000 0.962 180 Q CA 1.121 56.999 55.803 0.125 0.000 0.879 180 Q CB -0.203 28.666 28.738 0.218 0.000 0.947 180 Q HN 0.308 nan 8.270 nan 0.000 0.462 181 A N 1.588 124.460 122.820 0.088 0.000 1.872 181 A HA -0.225 4.096 4.320 0.002 0.000 0.214 181 A C 2.189 179.726 177.584 -0.078 0.000 1.187 181 A CA 1.486 53.542 52.037 0.033 0.000 0.614 181 A CB -0.487 18.239 19.000 -0.457 0.000 0.826 181 A HN 0.328 nan 8.150 nan 0.000 0.442 182 Q N 0.495 120.219 119.800 -0.126 0.000 2.096 182 Q HA -0.224 4.118 4.340 0.002 0.000 0.204 182 Q C 1.895 177.902 176.000 0.012 0.000 0.982 182 Q CA 2.460 58.212 55.803 -0.085 0.000 0.850 182 Q CB -0.521 28.181 28.738 -0.061 0.000 0.901 182 Q HN 0.737 nan 8.270 nan 0.000 0.422 183 E N -0.956 119.254 120.200 0.017 0.000 2.070 183 E HA -0.193 4.159 4.350 0.002 0.000 0.197 183 E C 1.797 178.409 176.600 0.019 0.000 1.004 183 E CA 1.893 58.306 56.400 0.021 0.000 0.805 183 E CB -0.023 29.686 29.700 0.014 0.000 0.744 183 E HN 0.326 nan 8.360 nan 0.000 0.451 184 V N 0.864 120.779 119.914 0.002 0.000 2.307 184 V HA -0.228 3.893 4.120 0.002 0.000 0.245 184 V C 2.227 178.312 176.094 -0.016 0.000 1.045 184 V CA 2.043 64.272 62.300 -0.118 0.000 1.024 184 V CB -0.769 30.774 31.823 -0.466 0.000 0.651 184 V HN 0.413 nan 8.190 nan 0.000 0.449 185 H N -0.321 118.699 119.070 -0.085 0.000 2.387 185 H HA -0.194 4.364 4.556 0.002 0.000 0.299 185 H C 2.444 177.786 175.328 0.025 0.000 1.090 185 H CA 1.705 57.751 56.048 -0.003 0.000 1.332 185 H CB 0.254 30.042 29.762 0.043 0.000 1.386 185 H HN 0.523 nan 8.280 nan 0.000 0.516 186 E N 0.933 121.223 120.200 0.150 0.000 2.106 186 E HA -0.145 4.206 4.350 0.002 0.000 0.192 186 E C 1.946 178.611 176.600 0.109 0.000 0.984 186 E CA 0.648 57.109 56.400 0.101 0.000 0.806 186 E CB 0.290 30.032 29.700 0.070 0.000 0.750 186 E HN 0.220 nan 8.360 nan 0.000 0.458 187 K N 0.255 120.733 120.400 0.130 0.000 2.097 187 K HA -0.117 4.204 4.320 0.002 0.000 0.205 187 K C 2.127 178.930 176.600 0.338 0.000 1.050 187 K CA 0.563 56.991 56.287 0.234 0.000 0.938 187 K CB -0.287 32.343 32.500 0.217 0.000 0.718 187 K HN 0.155 nan 8.250 nan 0.000 0.442 188 L N 0.899 122.272 121.223 0.249 0.000 2.056 188 L HA -0.056 4.286 4.340 0.002 0.000 0.207 188 L C 2.500 179.467 176.870 0.163 0.000 1.078 188 L CA 1.486 56.469 54.840 0.239 0.000 0.749 188 L CB -0.661 41.445 42.059 0.078 0.000 0.901 188 L HN 0.125 nan 8.230 nan 0.000 0.433 189 R N -0.604 119.953 120.500 0.096 0.000 2.120 189 R HA -0.119 4.222 4.340 0.002 0.000 0.234 189 R C 2.183 178.497 176.300 0.022 0.000 1.123 189 R CA 1.202 57.326 56.100 0.040 0.000 0.975 189 R CB -0.456 29.863 30.300 0.032 0.000 0.866 189 R HN 0.449 nan 8.270 nan 0.000 0.446 190 G N -0.450 108.382 108.800 0.053 0.000 2.408 190 G HA2 -0.293 3.668 3.960 0.002 0.000 0.217 190 G HA3 -0.293 3.668 3.960 0.002 0.000 0.217 190 G C 1.125 175.988 174.900 -0.062 0.000 1.150 190 G CA 0.421 45.523 45.100 0.004 0.000 0.776 190 G HN 0.531 nan 8.290 nan 0.000 0.542 191 W N 1.113 122.271 121.300 -0.236 0.000 2.381 191 W HA 0.044 4.705 4.660 0.002 0.000 0.301 191 W C 2.290 178.640 176.519 -0.281 0.000 1.205 191 W CA 1.029 58.124 57.345 -0.416 0.000 1.285 191 W CB -0.123 28.903 29.460 -0.723 0.000 1.133 191 W HN 0.109 nan 8.180 nan 0.000 0.521 192 L N 0.668 121.937 121.223 0.078 0.000 2.046 192 L HA -0.233 4.109 4.340 0.002 0.000 0.208 192 L C 2.617 179.320 176.870 -0.278 0.000 1.077 192 L CA 1.795 56.574 54.840 -0.102 0.000 0.747 192 L CB -1.061 40.904 42.059 -0.156 0.000 0.896 192 L HN -0.062 nan 8.230 nan 0.000 0.432 193 K N -0.358 119.915 120.400 -0.212 0.000 2.063 193 K HA -0.236 4.086 4.320 0.002 0.000 0.208 193 K C 2.388 178.840 176.600 -0.247 0.000 1.048 193 K CA 1.924 58.093 56.287 -0.197 0.000 0.928 193 K CB -0.077 32.342 32.500 -0.134 0.000 0.713 193 K HN 0.139 nan 8.250 nan 0.000 0.442 194 S N 0.046 115.550 115.700 -0.326 0.000 2.425 194 S HA 0.034 4.505 4.470 0.002 0.000 0.225 194 S C 1.393 175.713 174.600 -0.467 0.000 1.024 194 S CA 0.591 58.574 58.200 -0.360 0.000 0.951 194 S CB -0.043 62.934 63.200 -0.370 0.000 0.796 194 S HN 0.370 nan 8.310 nan 0.000 0.498 195 N N 0.209 118.473 118.700 -0.725 0.000 2.356 195 N HA 0.148 4.890 4.740 0.002 0.000 0.178 195 N C 1.082 176.318 175.510 -0.456 0.000 1.075 195 N CA 0.576 53.155 53.050 -0.784 0.000 0.889 195 N CB 0.850 38.323 38.487 -1.689 0.000 0.999 195 N HN 0.288 nan 8.380 nan 0.000 0.464 196 V N -0.417 119.280 119.914 -0.362 0.000 3.430 196 V HA 0.228 4.350 4.120 0.002 0.000 0.211 196 V C 0.447 176.431 176.094 -0.184 0.000 1.173 196 V CA 0.416 62.594 62.300 -0.203 0.000 1.310 196 V CB 0.527 32.197 31.823 -0.255 0.000 1.361 196 V HN 0.312 nan 8.190 nan 0.000 0.512 197 S N -1.316 114.252 115.700 -0.221 0.000 2.611 197 S HA 0.233 4.704 4.470 0.002 0.000 0.270 197 S C -0.133 174.367 174.600 -0.167 0.000 1.131 197 S CA 0.147 58.249 58.200 -0.164 0.000 0.826 197 S CB 1.329 64.460 63.200 -0.115 0.000 1.095 197 S HN 0.362 nan 8.310 nan 0.000 0.461 198 D N 1.195 121.521 120.400 -0.122 0.000 2.117 198 D HA 0.028 4.670 4.640 0.002 0.000 0.198 198 D C 2.122 178.365 176.300 -0.095 0.000 0.982 198 D CA 1.929 55.867 54.000 -0.103 0.000 0.828 198 D CB -0.278 40.477 40.800 -0.076 0.000 0.967 198 D HN 0.761 nan 8.370 nan 0.000 0.464 199 A N -0.142 122.629 122.820 -0.082 0.000 1.908 199 A HA -0.138 4.184 4.320 0.002 0.000 0.218 199 A C 2.446 179.977 177.584 -0.088 0.000 1.181 199 A CA 1.534 53.533 52.037 -0.063 0.000 0.627 199 A CB -0.898 18.078 19.000 -0.040 0.000 0.818 199 A HN 0.237 nan 8.150 nan 0.000 0.445 200 V N -0.293 119.528 119.914 -0.155 0.000 2.358 200 V HA -0.217 3.905 4.120 0.002 0.000 0.246 200 V C 3.058 178.988 176.094 -0.274 0.000 1.047 200 V CA 1.891 64.031 62.300 -0.267 0.000 1.035 200 V CB -1.128 30.369 31.823 -0.544 0.000 0.658 200 V HN 0.623 nan 8.190 nan 0.000 0.452 201 A N -1.261 121.414 122.820 -0.242 0.000 1.933 201 A HA -0.252 4.069 4.320 0.002 0.000 0.218 201 A C 2.206 179.732 177.584 -0.098 0.000 1.175 201 A CA 1.641 53.571 52.037 -0.178 0.000 0.628 201 A CB -0.456 18.457 19.000 -0.145 0.000 0.814 201 A HN 0.487 nan 8.150 nan 0.000 0.444 202 Q N 0.032 119.786 119.800 -0.076 0.000 2.172 202 Q HA -0.106 4.236 4.340 0.002 0.000 0.200 202 Q C 2.322 178.314 176.000 -0.013 0.000 0.964 202 Q CA 1.889 57.671 55.803 -0.035 0.000 0.855 202 Q CB -0.151 28.570 28.738 -0.029 0.000 0.918 202 Q HN 0.801 nan 8.270 nan 0.000 0.444 203 S N -1.695 113.995 115.700 -0.016 0.000 2.503 203 S HA 0.096 4.567 4.470 0.002 0.000 0.215 203 S C 0.873 175.497 174.600 0.039 0.000 1.003 203 S CA -0.255 57.957 58.200 0.020 0.000 0.910 203 S CB 0.147 63.366 63.200 0.032 0.000 0.790 203 S HN 0.006 nan 8.310 nan 0.000 0.514 204 T N 3.803 118.362 114.554 0.009 0.000 2.834 204 T HA 0.353 4.704 4.350 0.002 0.000 0.298 204 T C -0.056 174.670 174.700 0.042 0.000 0.966 204 T CA -0.146 61.984 62.100 0.051 0.000 1.141 204 T CB 0.385 69.254 68.868 0.001 0.000 0.905 204 T HN 0.193 nan 8.240 nan 0.000 0.535 205 R N 2.784 123.309 120.500 0.041 0.000 2.389 205 R HA 0.380 4.721 4.340 0.002 0.000 0.295 205 R C -0.128 176.163 176.300 -0.015 0.000 1.075 205 R CA 0.007 56.109 56.100 0.003 0.000 1.005 205 R CB 0.144 30.404 30.300 -0.066 0.000 0.987 205 R HN 0.593 nan 8.270 nan 0.000 0.452 206 I N 5.870 126.451 120.570 0.018 0.000 2.390 206 I HA 0.304 4.476 4.170 0.002 0.000 0.283 206 I C 0.086 176.256 176.117 0.088 0.000 1.016 206 I CA -0.678 60.617 61.300 -0.009 0.000 1.151 206 I CB 0.723 38.690 38.000 -0.055 0.000 1.293 206 I HN 0.532 nan 8.210 nan 0.000 0.458 207 I N 2.678 123.286 120.570 0.063 0.000 2.566 207 I HA 0.443 4.614 4.170 0.002 0.000 0.303 207 I C -0.988 175.368 176.117 0.399 0.000 0.983 207 I CA -0.765 60.631 61.300 0.161 0.000 1.235 207 I CB 1.473 39.503 38.000 0.050 0.000 1.386 207 I HN 0.389 nan 8.210 nan 0.000 0.494 208 Y N 3.403 123.897 120.300 0.324 0.000 2.350 208 Y HA 0.539 5.090 4.550 0.002 0.000 0.340 208 Y C 0.928 177.027 175.900 0.332 0.000 1.006 208 Y CA -0.674 57.684 58.100 0.431 0.000 1.166 208 Y CB 1.667 40.361 38.460 0.389 0.000 1.168 208 Y HN 0.752 nan 8.280 nan 0.000 0.502 209 G N 3.891 112.535 108.800 -0.261 0.000 3.337 209 G HA2 0.263 4.224 3.960 0.002 0.000 0.246 209 G HA3 0.263 4.224 3.960 0.002 0.000 0.246 209 G C 0.576 175.143 174.900 -0.554 0.000 1.131 209 G CA 0.204 45.129 45.100 -0.292 0.000 0.773 209 G HN 0.963 nan 8.290 nan 0.000 0.544 210 G N 0.066 108.110 108.800 -1.259 0.000 2.508 210 G HA2 0.360 4.321 3.960 0.002 0.000 0.278 210 G HA3 0.360 4.321 3.960 0.002 0.000 0.278 210 G C 0.221 174.934 174.900 -0.311 0.000 1.389 210 G CA -0.075 44.487 45.100 -0.896 0.000 1.050 210 G HN 0.229 nan 8.290 nan 0.000 0.522 211 S N -1.368 114.282 115.700 -0.083 0.000 2.515 211 S HA 0.356 4.827 4.470 0.002 0.000 0.285 211 S C -0.277 174.371 174.600 0.080 0.000 1.265 211 S CA -0.404 57.795 58.200 -0.002 0.000 1.079 211 S CB -0.187 63.011 63.200 -0.004 0.000 0.877 211 S HN 0.528 nan 8.310 nan 0.000 0.493 212 V N 5.204 125.115 119.914 -0.004 0.000 2.686 212 V HA 0.629 4.750 4.120 0.002 0.000 0.306 212 V C 0.153 176.185 176.094 -0.103 0.000 1.065 212 V CA -0.739 61.503 62.300 -0.097 0.000 0.894 212 V CB 1.919 33.545 31.823 -0.328 0.000 1.004 212 V HN 1.013 nan 8.190 nan 0.000 0.424 213 T N 0.251 114.746 114.554 -0.098 0.000 2.887 213 T HA 0.587 4.938 4.350 0.002 0.000 0.292 213 T C 1.184 175.842 174.700 -0.070 0.000 1.087 213 T CA 0.058 62.123 62.100 -0.059 0.000 1.009 213 T CB 1.874 70.726 68.868 -0.027 0.000 1.203 213 T HN 0.810 nan 8.240 nan 0.000 0.518 214 G N -0.304 108.474 108.800 -0.038 0.000 2.498 214 G HA2 0.127 4.088 3.960 0.002 0.000 0.219 214 G HA3 0.127 4.088 3.960 0.002 0.000 0.219 214 G C 1.333 176.219 174.900 -0.023 0.000 1.119 214 G CA 0.614 45.696 45.100 -0.030 0.000 0.766 214 G HN 1.143 nan 8.290 nan 0.000 0.552 215 A N 0.042 122.850 122.820 -0.020 0.000 2.178 215 A HA 0.299 4.620 4.320 0.002 0.000 0.211 215 A C 2.223 179.802 177.584 -0.008 0.000 1.157 215 A CA 1.821 53.851 52.037 -0.011 0.000 0.780 215 A CB -0.041 18.955 19.000 -0.006 0.000 0.828 215 A HN 0.446 nan 8.150 nan 0.000 0.476 216 T N -4.692 109.851 114.554 -0.019 0.000 3.004 216 T HA -0.028 4.323 4.350 0.002 0.000 0.266 216 T C 1.738 176.436 174.700 -0.002 0.000 0.986 216 T CA 0.748 62.844 62.100 -0.007 0.000 0.902 216 T CB -1.265 67.602 68.868 -0.003 0.000 1.118 216 T HN 0.660 nan 8.240 nan 0.000 0.522 217 C N 1.591 120.864 119.300 -0.045 0.000 2.425 217 C HA 0.167 4.628 4.460 0.002 0.000 0.277 217 C C 2.485 177.590 174.990 0.193 0.000 1.280 217 C CA 0.688 59.694 59.018 -0.021 0.000 1.744 217 C CB -1.313 26.359 27.740 -0.113 0.000 1.989 217 C HN 0.363 nan 8.230 nan 0.000 0.491 218 K N 1.303 121.758 120.400 0.091 0.000 2.009 218 K HA -0.140 4.181 4.320 0.002 0.000 0.210 218 K C 2.283 178.927 176.600 0.073 0.000 1.049 218 K CA 2.076 58.402 56.287 0.066 0.000 0.929 218 K CB -0.565 31.947 32.500 0.021 0.000 0.714 218 K HN 0.729 nan 8.250 nan 0.000 0.440 219 E N 0.006 120.241 120.200 0.059 0.000 2.077 219 E HA -0.186 4.165 4.350 0.002 0.000 0.193 219 E C 1.987 178.625 176.600 0.063 0.000 0.989 219 E CA 1.149 57.574 56.400 0.043 0.000 0.800 219 E CB -0.051 29.664 29.700 0.026 0.000 0.746 219 E HN 0.196 nan 8.360 nan 0.000 0.452 220 L N 0.237 121.536 121.223 0.126 0.000 2.017 220 L HA -0.174 4.167 4.340 0.002 0.000 0.208 220 L C 2.583 179.562 176.870 0.182 0.000 1.073 220 L CA 1.176 56.111 54.840 0.159 0.000 0.745 220 L CB -0.370 41.896 42.059 0.344 0.000 0.894 220 L HN 0.191 nan 8.230 nan 0.000 0.432 221 A N -0.401 122.608 122.820 0.315 0.000 2.067 221 A HA -0.172 4.150 4.320 0.002 0.000 0.219 221 A C 2.418 180.025 177.584 0.039 0.000 1.158 221 A CA 1.614 53.758 52.037 0.179 0.000 0.661 221 A CB -0.544 18.563 19.000 0.178 0.000 0.801 221 A HN 0.535 nan 8.150 nan 0.000 0.452 222 S N -0.693 115.023 115.700 0.027 0.000 2.522 222 S HA -0.009 4.462 4.470 0.002 0.000 0.227 222 S C 0.676 175.271 174.600 -0.007 0.000 0.986 222 S CA -0.038 58.158 58.200 -0.006 0.000 0.929 222 S CB -0.244 62.953 63.200 -0.006 0.000 0.769 222 S HN 0.490 nan 8.310 nan 0.000 0.529 223 Q N 2.204 121.997 119.800 -0.013 0.000 2.300 223 Q HA 0.238 4.579 4.340 0.002 0.000 0.280 223 Q C -1.711 174.280 176.000 -0.015 0.000 1.033 223 Q CA -1.880 53.903 55.803 -0.033 0.000 0.903 223 Q CB 0.317 29.003 28.738 -0.087 0.000 1.195 223 Q HN 0.176 nan 8.270 nan 0.000 0.386 224 P HA -0.198 nan 4.420 nan 0.000 0.218 224 P C -0.222 177.099 177.300 0.034 0.000 1.154 224 P CA 1.610 64.719 63.100 0.014 0.000 0.872 224 P CB 0.309 32.016 31.700 0.012 0.000 0.790 225 D N -2.364 118.060 120.400 0.041 0.000 2.402 225 D HA 0.087 4.728 4.640 0.002 0.000 0.216 225 D C -0.423 175.979 176.300 0.170 0.000 1.128 225 D CA 0.020 54.080 54.000 0.100 0.000 0.833 225 D CB 0.198 41.075 40.800 0.128 0.000 0.971 225 D HN -0.041 nan 8.370 nan 0.000 0.503 226 V N 1.831 121.774 119.914 0.049 0.000 2.333 226 V HA 0.113 4.235 4.120 0.002 0.000 0.274 226 V C 0.165 176.296 176.094 0.062 0.000 1.028 226 V CA -0.322 61.986 62.300 0.015 0.000 0.851 226 V CB 1.512 33.215 31.823 -0.200 0.000 1.000 226 V HN 0.105 nan 8.190 nan 0.000 0.456 227 D N 4.000 124.451 120.400 0.084 0.000 2.368 227 D HA 0.401 5.042 4.640 0.002 0.000 0.218 227 D C 0.809 177.011 176.300 -0.164 0.000 1.112 227 D CA 0.794 54.836 54.000 0.070 0.000 0.834 227 D CB 1.466 42.311 40.800 0.076 0.000 0.953 227 D HN 0.758 nan 8.370 nan 0.000 0.505 228 G N -0.014 108.511 108.800 -0.458 0.000 2.350 228 G HA2 0.274 4.235 3.960 0.002 0.000 0.276 228 G HA3 0.274 4.235 3.960 0.002 0.000 0.276 228 G C -1.845 172.521 174.900 -0.890 0.000 1.313 228 G CA -1.016 43.434 45.100 -1.082 0.000 0.903 228 G HN 0.018 nan 8.290 nan 0.000 0.490 229 F N -1.027 118.893 119.950 -0.050 0.000 2.613 229 F HA 0.738 5.266 4.527 0.002 0.000 0.310 229 F C -0.430 175.445 175.800 0.125 0.000 1.085 229 F CA -0.865 57.203 58.000 0.114 0.000 0.945 229 F CB 2.283 41.368 39.000 0.141 0.000 1.298 229 F HN 0.458 nan 8.300 nan 0.000 0.455 230 L N 3.323 124.739 121.223 0.321 0.000 2.337 230 L HA 0.651 4.993 4.340 0.002 0.000 0.269 230 L C -1.145 175.839 176.870 0.189 0.000 1.018 230 L CA -0.522 54.444 54.840 0.210 0.000 0.876 230 L CB 0.637 42.773 42.059 0.128 0.000 1.236 230 L HN 0.376 nan 8.230 nan 0.000 0.436 231 V N 4.949 124.999 119.914 0.227 0.000 2.546 231 V HA 0.605 4.726 4.120 0.002 0.000 0.284 231 V C 1.044 177.205 176.094 0.112 0.000 1.050 231 V CA 0.295 62.705 62.300 0.183 0.000 0.981 231 V CB 0.712 32.721 31.823 0.309 0.000 0.990 231 V HN 0.821 nan 8.190 nan 0.000 0.474 232 G N 2.920 111.766 108.800 0.076 0.000 2.992 232 G HA2 0.314 4.275 3.960 0.002 0.000 0.195 232 G HA3 0.314 4.275 3.960 0.002 0.000 0.195 232 G C 1.386 176.312 174.900 0.043 0.000 2.032 232 G CA 0.430 45.566 45.100 0.061 0.000 0.831 232 G HN 0.907 nan 8.290 nan 0.000 0.647 233 G N 0.910 109.725 108.800 0.024 0.000 2.505 233 G HA2 -0.038 3.923 3.960 0.002 0.000 0.220 233 G HA3 -0.038 3.923 3.960 0.002 0.000 0.220 233 G C 1.983 176.883 174.900 -0.000 0.000 1.145 233 G CA 1.980 47.083 45.100 0.006 0.000 0.761 233 G HN 0.866 nan 8.290 nan 0.000 0.571 234 A N 1.068 123.904 122.820 0.026 0.000 2.070 234 A HA 0.027 4.349 4.320 0.002 0.000 0.220 234 A C 2.643 180.266 177.584 0.065 0.000 1.159 234 A CA 2.225 54.294 52.037 0.053 0.000 0.656 234 A CB -0.591 18.459 19.000 0.082 0.000 0.800 234 A HN 0.833 nan 8.150 nan 0.000 0.453 235 S N -0.345 115.350 115.700 -0.008 0.000 2.507 235 S HA 0.012 4.483 4.470 0.002 0.000 0.235 235 S C 1.385 175.798 174.600 -0.313 0.000 0.988 235 S CA 1.152 59.175 58.200 -0.295 0.000 0.944 235 S CB -0.502 62.537 63.200 -0.267 0.000 0.762 235 S HN 0.485 nan 8.310 nan 0.000 0.526 236 L N 0.760 121.852 121.223 -0.217 0.000 2.592 236 L HA 0.303 4.644 4.340 0.002 0.000 0.227 236 L C 0.790 177.539 176.870 -0.202 0.000 1.127 236 L CA -0.064 54.584 54.840 -0.320 0.000 0.884 236 L CB -0.201 41.708 42.059 -0.251 0.000 1.065 236 L HN 0.413 nan 8.230 nan 0.000 0.457 237 K N -1.560 118.785 120.400 -0.092 0.000 2.350 237 K HA 0.473 4.795 4.320 0.002 0.000 0.241 237 K C -2.394 174.226 176.600 0.033 0.000 0.994 237 K CA -1.916 54.349 56.287 -0.037 0.000 0.839 237 K CB 1.318 33.806 32.500 -0.019 0.000 1.244 237 K HN -0.390 nan 8.250 nan 0.000 0.443 238 P HA -0.252 nan 4.420 nan 0.000 0.218 238 P C 0.981 178.329 177.300 0.080 0.000 1.146 238 P CA 1.371 64.501 63.100 0.051 0.000 0.820 238 P CB 0.147 31.859 31.700 0.020 0.000 0.778 239 E N -1.410 118.832 120.200 0.071 0.000 2.267 239 E HA -0.236 4.115 4.350 0.002 0.000 0.197 239 E C 1.639 178.307 176.600 0.113 0.000 0.998 239 E CA 0.565 57.005 56.400 0.067 0.000 0.830 239 E CB -0.576 29.153 29.700 0.047 0.000 0.751 239 E HN 0.138 nan 8.360 nan 0.000 0.491 240 F N 0.613 120.565 119.950 0.003 0.000 2.161 240 F HA -0.202 4.326 4.527 0.002 0.000 0.300 240 F C 1.880 177.705 175.800 0.041 0.000 1.089 240 F CA 1.184 59.200 58.000 0.026 0.000 1.282 240 F CB -0.281 38.746 39.000 0.046 0.000 1.010 240 F HN -0.086 nan 8.300 nan 0.000 0.485 241 V N 0.247 120.170 119.914 0.014 0.000 2.407 241 V HA -0.282 3.840 4.120 0.002 0.000 0.248 241 V C 2.113 178.155 176.094 -0.086 0.000 1.055 241 V CA 2.090 64.347 62.300 -0.071 0.000 1.049 241 V CB -0.713 31.119 31.823 0.013 0.000 0.662 241 V HN 0.281 nan 8.190 nan 0.000 0.455 242 D N 0.216 120.590 120.400 -0.043 0.000 2.144 242 D HA -0.101 4.541 4.640 0.002 0.000 0.200 242 D C 2.103 178.380 176.300 -0.038 0.000 0.978 242 D CA 1.339 55.321 54.000 -0.031 0.000 0.833 242 D CB -0.056 40.736 40.800 -0.014 0.000 0.961 242 D HN 0.410 nan 8.370 nan 0.000 0.470 243 I N 0.911 121.434 120.570 -0.078 0.000 2.315 243 I HA -0.189 3.982 4.170 0.002 0.000 0.248 243 I C 2.391 178.534 176.117 0.043 0.000 1.117 243 I CA 0.616 61.884 61.300 -0.053 0.000 1.404 243 I CB -0.136 37.787 38.000 -0.128 0.000 1.071 243 I HN -0.073 nan 8.210 nan 0.000 0.419 244 I N 0.974 121.448 120.570 -0.159 0.000 2.454 244 I HA -0.243 3.929 4.170 0.002 0.000 0.254 244 I C 1.356 177.521 176.117 0.079 0.000 1.156 244 I CA 1.157 62.408 61.300 -0.082 0.000 1.433 244 I CB -0.338 37.512 38.000 -0.250 0.000 1.082 244 I HN 0.315 nan 8.210 nan 0.000 0.432 245 N N 0.804 119.518 118.700 0.023 0.000 2.268 245 N HA 0.176 4.918 4.740 0.002 0.000 0.204 245 N C 1.611 177.108 175.510 -0.021 0.000 1.124 245 N CA 0.413 53.462 53.050 -0.002 0.000 0.838 245 N CB 0.633 39.109 38.487 -0.018 0.000 0.994 245 N HN 0.214 nan 8.380 nan 0.000 0.489 246 A N 0.910 123.757 122.820 0.045 0.000 1.986 246 A HA -0.183 4.138 4.320 0.002 0.000 0.220 246 A C 2.280 179.762 177.584 -0.170 0.000 1.171 246 A CA 1.540 53.596 52.037 0.032 0.000 0.640 246 A CB -0.080 19.122 19.000 0.338 0.000 0.811 246 A HN 0.049 nan 8.150 nan 0.000 0.451 247 K N -0.472 119.673 120.400 -0.425 0.000 2.186 247 K HA 0.049 4.370 4.320 0.002 0.000 0.202 247 K C 1.137 177.604 176.600 -0.222 0.000 1.052 247 K CA 0.269 56.279 56.287 -0.462 0.000 0.965 247 K CB -0.042 32.010 32.500 -0.746 0.000 0.746 247 K HN 0.466 nan 8.250 nan 0.000 0.457 248 Q N 0.000 119.706 119.800 -0.156 0.000 2.315 248 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 248 Q CA 0.000 55.751 55.803 -0.087 0.000 1.022 248 Q CB 0.000 28.704 28.738 -0.056 0.000 1.108 248 Q HN 0.000 nan 8.270 nan 0.000 0.481