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 2jk2_1_A DATA FIRST_RESID 4 DATA SEQUENCE RKFFVGGNWK MNGRKQSLGE LIGTLNAAKV PADTEVVCAP PTAYIDFARQ DATA SEQUENCE KLDPKIAVAA QNCYKVTNGA FTGEISPGMI KDCGATWVVL GHSERRHVFG DATA SEQUENCE ESDELIGQKV 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 0.000 176.376 176.300 0.126 0.000 0.893 4 R CA 0.000 56.156 56.100 0.094 0.000 0.921 4 R CB 0.000 30.350 30.300 0.084 0.000 0.687 5 K N 2.975 123.461 120.400 0.144 0.000 2.416 5 K HA 0.111 4.374 4.320 -0.095 0.000 0.283 5 K C -0.235 176.506 176.600 0.235 0.000 1.037 5 K CA -0.214 56.180 56.287 0.178 0.000 0.995 5 K CB 0.408 33.009 32.500 0.170 0.000 0.938 5 K HN 0.317 nan 8.250 nan 0.000 0.475 6 F N 5.246 125.238 119.950 0.071 0.000 2.612 6 F HA 0.024 4.495 4.527 -0.093 0.000 0.389 6 F C -0.635 175.227 175.800 0.104 0.000 1.055 6 F CA 0.447 58.481 58.000 0.057 0.000 1.232 6 F CB 0.062 39.069 39.000 0.010 0.000 1.044 6 F HN 0.432 nan 8.300 nan 0.000 0.560 7 F N 6.702 126.305 119.950 -0.579 0.000 2.477 7 F HA 0.594 5.062 4.527 -0.098 0.000 0.335 7 F C -1.584 173.884 175.800 -0.553 0.000 1.130 7 F CA -0.793 56.955 58.000 -0.420 0.000 0.948 7 F CB 1.100 39.935 39.000 -0.275 0.000 1.154 7 F HN 0.100 nan 8.300 nan 0.000 0.439 8 V N 5.725 125.233 119.914 -0.677 0.000 2.376 8 V HA 0.632 4.695 4.120 -0.095 0.000 0.287 8 V C 0.161 176.055 176.094 -0.334 0.000 1.015 8 V CA -0.637 61.445 62.300 -0.363 0.000 0.834 8 V CB 1.249 32.914 31.823 -0.264 0.000 1.001 8 V HN 0.934 nan 8.190 nan 0.000 0.428 9 G N 2.634 111.389 108.800 -0.075 0.000 2.379 9 G HA2 0.620 4.523 3.960 -0.095 0.000 0.327 9 G HA3 0.620 4.523 3.960 -0.095 0.000 0.327 9 G C -0.080 174.953 174.900 0.222 0.000 1.145 9 G CA -0.549 44.552 45.100 0.002 0.000 0.905 9 G HN 0.951 nan 8.290 nan 0.000 0.466 10 G N 0.825 109.694 108.800 0.115 0.000 2.468 10 G HA2 0.378 4.281 3.960 -0.095 0.000 0.315 10 G HA3 0.378 4.281 3.960 -0.095 0.000 0.315 10 G C -0.530 174.319 174.900 -0.084 0.000 1.203 10 G CA -0.606 44.460 45.100 -0.056 0.000 0.962 10 G HN 0.528 nan 8.290 nan 0.000 0.476 11 N N 2.472 121.187 118.700 0.024 0.000 2.437 11 N HA 0.130 4.813 4.740 -0.095 0.000 0.243 11 N C 0.607 176.202 175.510 0.143 0.000 1.041 11 N CA -1.079 51.971 53.050 -0.001 0.000 0.940 11 N CB 0.508 39.001 38.487 0.010 0.000 1.133 11 N HN 0.510 nan 8.380 nan 0.000 0.506 12 W N 3.689 124.926 121.300 -0.104 0.000 2.699 12 W HA 0.129 4.731 4.660 -0.097 0.000 0.249 12 W C 1.060 177.541 176.519 -0.062 0.000 1.280 12 W CA -0.346 56.944 57.345 -0.091 0.000 1.345 12 W CB -0.783 28.633 29.460 -0.072 0.000 1.128 12 W HN 0.521 nan 8.180 nan 0.000 0.642 13 K N -1.185 119.285 120.400 0.116 0.000 2.009 13 K HA -0.332 3.931 4.320 -0.095 0.000 0.262 13 K C 0.412 177.061 176.600 0.081 0.000 1.647 13 K CA 1.369 57.676 56.287 0.033 0.000 0.655 13 K CB -1.431 31.073 32.500 0.007 0.000 0.797 13 K HN 0.016 nan 8.250 nan 0.000 0.855 14 M N 2.529 122.166 119.600 0.061 0.000 3.561 14 M HA 0.105 4.527 4.480 -0.095 0.000 0.230 14 M C -1.116 175.234 176.300 0.084 0.000 1.387 14 M CA 0.056 55.401 55.300 0.074 0.000 1.570 14 M CB -0.361 32.273 32.600 0.055 0.000 1.057 14 M HN 0.276 nan 8.290 nan 0.000 0.607 15 N N 1.281 120.049 118.700 0.114 0.000 2.242 15 N HA 0.747 5.429 4.740 -0.095 0.000 0.292 15 N C -0.631 174.923 175.510 0.074 0.000 1.125 15 N CA 0.033 53.125 53.050 0.070 0.000 0.783 15 N CB 2.249 40.750 38.487 0.022 0.000 1.558 15 N HN 0.647 nan 8.380 nan 0.000 0.472 16 G N 1.009 109.815 108.800 0.010 0.000 2.663 16 G HA2 -0.115 3.788 3.960 -0.095 0.000 0.686 16 G HA3 -0.115 3.788 3.960 -0.095 0.000 0.686 16 G C -1.217 173.640 174.900 -0.071 0.000 1.246 16 G CA -0.825 44.230 45.100 -0.074 0.000 0.795 16 G HN 0.502 nan 8.290 nan 0.000 0.627 17 R N -0.078 120.294 120.500 -0.213 0.000 2.922 17 R HA 0.524 4.807 4.340 -0.095 0.000 0.256 17 R C 1.440 177.419 176.300 -0.535 0.000 1.138 17 R CA -0.734 55.193 56.100 -0.289 0.000 0.995 17 R CB 0.637 30.874 30.300 -0.105 0.000 1.226 17 R HN 0.594 nan 8.270 nan 0.000 0.481 18 K N 1.048 121.099 120.400 -0.581 0.000 2.074 18 K HA -0.242 4.021 4.320 -0.095 0.000 0.209 18 K C 1.838 178.288 176.600 -0.249 0.000 1.048 18 K CA 1.770 57.640 56.287 -0.695 0.000 0.926 18 K CB 0.147 32.258 32.500 -0.648 0.000 0.713 18 K HN 0.445 nan 8.250 nan 0.000 0.444 19 Q N 0.797 120.500 119.800 -0.163 0.000 1.993 19 Q HA -0.162 4.120 4.340 -0.095 0.000 0.202 19 Q C 2.224 178.178 176.000 -0.076 0.000 0.984 19 Q CA 2.399 58.157 55.803 -0.074 0.000 0.837 19 Q CB -0.006 28.694 28.738 -0.063 0.000 0.902 19 Q HN 0.365 nan 8.270 nan 0.000 0.423 20 S N -0.026 115.602 115.700 -0.119 0.000 2.383 20 S HA -0.125 4.288 4.470 -0.095 0.000 0.227 20 S C 1.906 176.404 174.600 -0.171 0.000 1.026 20 S CA 0.835 58.954 58.200 -0.134 0.000 0.981 20 S CB -0.346 62.767 63.200 -0.145 0.000 0.818 20 S HN 0.299 nan 8.310 nan 0.000 0.472 21 L N 2.489 123.596 121.223 -0.193 0.000 2.141 21 L HA 0.192 4.474 4.340 -0.095 0.000 0.209 21 L C 2.746 179.612 176.870 -0.006 0.000 1.094 21 L CA 1.413 56.141 54.840 -0.187 0.000 0.763 21 L CB -1.810 40.164 42.059 -0.143 0.000 0.908 21 L HN 0.500 nan 8.230 nan 0.000 0.437 22 G N -0.998 107.873 108.800 0.120 0.000 2.440 22 G HA2 -0.258 3.645 3.960 -0.095 0.000 0.218 22 G HA3 -0.258 3.645 3.960 -0.095 0.000 0.218 22 G C 1.540 176.443 174.900 0.005 0.000 1.154 22 G CA 0.693 45.864 45.100 0.117 0.000 0.767 22 G HN 0.436 nan 8.290 nan 0.000 0.552 23 E N -0.369 119.812 120.200 -0.031 0.000 2.072 23 E HA -0.066 4.227 4.350 -0.095 0.000 0.191 23 E C 2.366 178.922 176.600 -0.074 0.000 0.985 23 E CA 0.653 57.024 56.400 -0.049 0.000 0.801 23 E CB -0.177 29.489 29.700 -0.057 0.000 0.750 23 E HN 0.332 nan 8.360 nan 0.000 0.452 24 L N 1.149 122.292 121.223 -0.134 0.000 2.012 24 L HA -0.171 4.112 4.340 -0.095 0.000 0.210 24 L C 2.036 178.847 176.870 -0.098 0.000 1.073 24 L CA 1.598 56.330 54.840 -0.180 0.000 0.748 24 L CB -0.264 41.558 42.059 -0.396 0.000 0.891 24 L HN 0.114 nan 8.230 nan 0.000 0.431 25 I N -0.479 120.052 120.570 -0.065 0.000 2.286 25 I HA -0.228 3.885 4.170 -0.095 0.000 0.248 25 I C 2.484 178.604 176.117 0.005 0.000 1.115 25 I CA 1.273 62.580 61.300 0.012 0.000 1.392 25 I CB -1.066 36.944 38.000 0.016 0.000 1.065 25 I HN 0.436 nan 8.210 nan 0.000 0.418 26 G N 0.230 109.022 108.800 -0.013 0.000 2.476 26 G HA2 -0.265 3.637 3.960 -0.095 0.000 0.218 26 G HA3 -0.265 3.637 3.960 -0.095 0.000 0.218 26 G C 1.654 176.556 174.900 0.004 0.000 1.164 26 G CA 1.592 46.688 45.100 -0.007 0.000 0.768 26 G HN 0.300 nan 8.290 nan 0.000 0.560 27 T N 1.332 115.887 114.554 0.000 0.000 2.746 27 T HA -0.027 4.266 4.350 -0.095 0.000 0.267 27 T C 2.439 177.164 174.700 0.042 0.000 1.039 27 T CA 0.999 63.107 62.100 0.013 0.000 1.142 27 T CB -0.200 68.669 68.868 0.002 0.000 0.866 27 T HN 0.157 nan 8.240 nan 0.000 0.444 28 L N 1.011 122.271 121.223 0.061 0.000 2.093 28 L HA -0.081 4.202 4.340 -0.095 0.000 0.208 28 L C 2.543 179.459 176.870 0.078 0.000 1.085 28 L CA 0.895 55.799 54.840 0.106 0.000 0.755 28 L CB -0.600 41.554 42.059 0.157 0.000 0.904 28 L HN 0.182 nan 8.230 nan 0.000 0.435 29 N N 0.447 119.179 118.700 0.052 0.000 2.223 29 N HA -0.132 4.551 4.740 -0.095 0.000 0.185 29 N C 1.788 177.316 175.510 0.029 0.000 1.016 29 N CA 1.466 54.538 53.050 0.036 0.000 0.863 29 N CB -0.222 38.277 38.487 0.019 0.000 0.983 29 N HN 0.297 nan 8.380 nan 0.000 0.429 30 A N 0.201 123.037 122.820 0.027 0.000 2.119 30 A HA 0.321 4.584 4.320 -0.095 0.000 0.217 30 A C 1.062 178.661 177.584 0.024 0.000 1.153 30 A CA 0.487 52.536 52.037 0.021 0.000 0.692 30 A CB -0.358 18.651 19.000 0.016 0.000 0.799 30 A HN 0.266 nan 8.150 nan 0.000 0.458 31 A N 0.310 123.150 122.820 0.034 0.000 2.450 31 A HA 0.416 4.679 4.320 -0.095 0.000 0.255 31 A C 0.369 177.970 177.584 0.027 0.000 1.096 31 A CA -0.318 51.738 52.037 0.032 0.000 0.778 31 A CB -0.051 18.976 19.000 0.046 0.000 1.031 31 A HN 0.362 nan 8.150 nan 0.000 0.494 32 K N 3.075 123.487 120.400 0.019 0.000 2.315 32 K HA 0.290 4.553 4.320 -0.095 0.000 0.291 32 K C -0.432 176.178 176.600 0.016 0.000 1.074 32 K CA -0.196 56.101 56.287 0.017 0.000 0.936 32 K CB 0.355 32.863 32.500 0.012 0.000 1.049 32 K HN 0.533 nan 8.250 nan 0.000 0.471 33 V N 7.263 127.189 119.914 0.021 0.000 2.508 33 V HA 0.222 4.285 4.120 -0.095 0.000 0.281 33 V C -2.147 173.961 176.094 0.022 0.000 1.041 33 V CA -1.910 60.402 62.300 0.020 0.000 1.016 33 V CB 0.555 32.392 31.823 0.024 0.000 0.984 33 V HN 0.755 nan 8.190 nan 0.000 0.478 34 P HA 0.127 nan 4.420 nan 0.000 0.264 34 P C 0.501 177.824 177.300 0.038 0.000 1.183 34 P CA 0.424 63.541 63.100 0.028 0.000 0.763 34 P CB 0.797 32.518 31.700 0.034 0.000 0.807 35 A N 3.253 126.094 122.820 0.034 0.000 2.070 35 A HA -0.169 4.094 4.320 -0.095 0.000 0.220 35 A C 1.404 179.020 177.584 0.053 0.000 1.159 35 A CA 1.732 53.792 52.037 0.039 0.000 0.656 35 A CB -0.808 18.211 19.000 0.031 0.000 0.800 35 A HN 0.647 nan 8.150 nan 0.000 0.453 36 D N -1.480 118.954 120.400 0.057 0.000 2.325 36 D HA 0.073 4.656 4.640 -0.095 0.000 0.225 36 D C -0.199 176.180 176.300 0.132 0.000 1.096 36 D CA 0.343 54.390 54.000 0.078 0.000 0.844 36 D CB -0.404 40.427 40.800 0.052 0.000 0.925 36 D HN 0.101 nan 8.370 nan 0.000 0.513 37 T N 0.342 114.971 114.554 0.123 0.000 2.841 37 T HA 0.271 4.564 4.350 -0.095 0.000 0.285 37 T C -0.850 173.883 174.700 0.054 0.000 0.991 37 T CA -0.742 61.452 62.100 0.157 0.000 0.966 37 T CB 2.341 71.332 68.868 0.205 0.000 0.962 37 T HN 0.073 nan 8.240 nan 0.000 0.438 38 E N 2.959 123.160 120.200 0.001 0.000 2.167 38 E HA 0.478 4.771 4.350 -0.095 0.000 0.284 38 E C -1.066 175.330 176.600 -0.340 0.000 1.016 38 E CA -0.556 55.789 56.400 -0.091 0.000 0.817 38 E CB 0.649 30.359 29.700 0.018 0.000 1.080 38 E HN 0.305 nan 8.360 nan 0.000 0.397 39 V N 5.253 125.023 119.914 -0.240 0.000 2.417 39 V HA 0.403 4.466 4.120 -0.095 0.000 0.291 39 V C -0.459 175.494 176.094 -0.235 0.000 1.024 39 V CA -0.735 61.420 62.300 -0.242 0.000 0.861 39 V CB 1.684 33.471 31.823 -0.060 0.000 0.985 39 V HN 0.493 nan 8.190 nan 0.000 0.436 40 V N 3.385 123.109 119.914 -0.316 0.000 2.709 40 V HA 0.503 4.566 4.120 -0.095 0.000 0.308 40 V C -0.486 175.511 176.094 -0.162 0.000 1.062 40 V CA -0.488 61.650 62.300 -0.270 0.000 0.901 40 V CB 2.076 33.583 31.823 -0.526 0.000 1.003 40 V HN 0.960 nan 8.190 nan 0.000 0.425 41 C N 3.314 122.495 119.300 -0.198 0.000 2.417 41 C HA 0.860 5.263 4.460 -0.095 0.000 0.324 41 C C 0.558 175.189 174.990 -0.597 0.000 1.240 41 C CA -0.673 58.094 59.018 -0.418 0.000 1.632 41 C CB 1.066 28.557 27.740 -0.415 0.000 2.241 41 C HN 1.007 nan 8.230 nan 0.000 0.499 42 A N 4.942 127.302 122.820 -0.767 0.000 2.508 42 A HA 0.707 4.970 4.320 -0.095 0.000 0.336 42 A C -2.746 174.406 177.584 -0.721 0.000 1.360 42 A CA -1.077 50.629 52.037 -0.553 0.000 0.841 42 A CB 0.034 18.869 19.000 -0.276 0.000 1.136 42 A HN 0.653 nan 8.150 nan 0.000 0.489 43 P HA 0.397 nan 4.420 nan 0.000 0.276 43 P C -2.774 174.539 177.300 0.022 0.000 1.252 43 P CA -1.686 61.229 63.100 -0.309 0.000 0.802 43 P CB -0.122 31.482 31.700 -0.160 0.000 1.035 44 P HA -0.008 nan 4.420 nan 0.000 0.266 44 P C 0.922 178.257 177.300 0.058 0.000 1.193 44 P CA 0.587 63.775 63.100 0.147 0.000 0.770 44 P CB -0.201 31.651 31.700 0.253 0.000 0.836 45 T N 1.579 116.115 114.554 -0.029 0.000 2.737 45 T HA -0.227 4.065 4.350 -0.095 0.000 0.269 45 T C 1.733 176.379 174.700 -0.090 0.000 1.040 45 T CA 2.005 64.072 62.100 -0.054 0.000 1.142 45 T CB -0.680 68.146 68.868 -0.069 0.000 0.861 45 T HN 0.490 nan 8.240 nan 0.000 0.456 46 A N 0.162 122.850 122.820 -0.221 0.000 2.125 46 A HA -0.032 4.231 4.320 -0.095 0.000 0.219 46 A C 1.322 178.709 177.584 -0.328 0.000 1.156 46 A CA 1.061 52.876 52.037 -0.370 0.000 0.671 46 A CB -0.567 18.050 19.000 -0.638 0.000 0.794 46 A HN 0.635 nan 8.150 nan 0.000 0.459 47 Y N -1.487 118.854 120.300 0.069 0.000 2.612 47 Y HA 0.356 4.864 4.550 -0.069 0.000 0.250 47 Y C 1.509 177.513 175.900 0.173 0.000 1.175 47 Y CA -1.217 56.978 58.100 0.159 0.000 1.205 47 Y CB -0.396 38.191 38.460 0.213 0.000 1.201 47 Y HN 0.181 nan 8.280 nan 0.000 0.532 48 I N 0.039 120.719 120.570 0.182 0.000 2.163 48 I HA -0.314 3.798 4.170 -0.095 0.000 0.243 48 I C 2.367 178.554 176.117 0.116 0.000 1.085 48 I CA 1.897 63.256 61.300 0.098 0.000 1.347 48 I CB -0.072 37.949 38.000 0.036 0.000 1.044 48 I HN 0.159 nan 8.210 nan 0.000 0.408 49 D N 0.800 121.279 120.400 0.133 0.000 2.087 49 D HA -0.270 4.313 4.640 -0.095 0.000 0.192 49 D C 2.082 178.484 176.300 0.170 0.000 0.993 49 D CA 1.489 55.563 54.000 0.124 0.000 0.828 49 D CB -0.296 40.575 40.800 0.117 0.000 0.968 49 D HN 0.248 nan 8.370 nan 0.000 0.448 50 F N 1.262 121.281 119.950 0.115 0.000 2.063 50 F HA -0.261 4.208 4.527 -0.097 0.000 0.298 50 F C 2.176 178.039 175.800 0.106 0.000 1.109 50 F CA 2.533 60.609 58.000 0.126 0.000 1.212 50 F CB -0.739 38.384 39.000 0.205 0.000 0.973 50 F HN 0.030 nan 8.300 nan 0.000 0.480 51 A N 0.171 123.071 122.820 0.133 0.000 1.902 51 A HA -0.218 4.045 4.320 -0.095 0.000 0.217 51 A C 2.200 179.749 177.584 -0.059 0.000 1.181 51 A CA 1.886 53.932 52.037 0.015 0.000 0.623 51 A CB -0.832 18.247 19.000 0.132 0.000 0.818 51 A HN 0.438 nan 8.150 nan 0.000 0.443 52 R N 0.077 120.565 120.500 -0.020 0.000 2.096 52 R HA -0.117 4.166 4.340 -0.095 0.000 0.235 52 R C 2.202 178.474 176.300 -0.046 0.000 1.127 52 R CA 2.105 58.192 56.100 -0.022 0.000 0.968 52 R CB -0.654 29.647 30.300 0.001 0.000 0.861 52 R HN 0.695 nan 8.270 nan 0.000 0.440 53 Q N -0.336 119.422 119.800 -0.070 0.000 2.124 53 Q HA -0.120 4.163 4.340 -0.095 0.000 0.202 53 Q C 1.570 177.491 176.000 -0.132 0.000 0.977 53 Q CA 1.411 57.163 55.803 -0.085 0.000 0.850 53 Q CB 0.054 28.750 28.738 -0.069 0.000 0.901 53 Q HN 0.191 nan 8.270 nan 0.000 0.429 54 K N -0.268 119.993 120.400 -0.232 0.000 2.211 54 K HA 0.062 4.325 4.320 -0.095 0.000 0.201 54 K C 0.621 177.152 176.600 -0.115 0.000 1.052 54 K CA 0.081 56.228 56.287 -0.234 0.000 0.973 54 K CB 0.032 32.265 32.500 -0.446 0.000 0.766 54 K HN 0.098 nan 8.250 nan 0.000 0.466 55 L N 3.118 124.296 121.223 -0.075 0.000 2.453 55 L HA 0.044 4.327 4.340 -0.095 0.000 0.272 55 L C 0.679 177.546 176.870 -0.006 0.000 1.182 55 L CA -0.004 54.829 54.840 -0.011 0.000 0.858 55 L CB 0.054 42.124 42.059 0.018 0.000 1.120 55 L HN 0.196 nan 8.230 nan 0.000 0.474 56 D N 6.304 126.709 120.400 0.009 0.000 2.488 56 D HA -0.031 4.552 4.640 -0.095 0.000 0.238 56 D C -1.468 174.843 176.300 0.020 0.000 1.138 56 D CA -0.866 53.142 54.000 0.013 0.000 0.873 56 D CB 1.519 42.332 40.800 0.022 0.000 1.183 56 D HN 0.349 nan 8.370 nan 0.000 0.458 57 P HA -0.193 nan 4.420 nan 0.000 0.220 57 P C 1.158 178.478 177.300 0.034 0.000 1.144 57 P CA 1.218 64.332 63.100 0.024 0.000 0.800 57 P CB -0.076 31.636 31.700 0.019 0.000 0.772 58 K N -0.174 120.246 120.400 0.033 0.000 2.280 58 K HA -0.059 4.204 4.320 -0.095 0.000 0.202 58 K C 0.786 177.412 176.600 0.042 0.000 1.047 58 K CA 0.805 57.115 56.287 0.038 0.000 0.942 58 K CB -0.453 32.068 32.500 0.034 0.000 0.739 58 K HN 0.187 nan 8.250 nan 0.000 0.457 59 I N 1.771 122.368 120.570 0.044 0.000 2.377 59 I HA 0.254 4.367 4.170 -0.095 0.000 0.293 59 I C -0.013 176.131 176.117 0.046 0.000 0.987 59 I CA -1.009 60.319 61.300 0.045 0.000 1.185 59 I CB 1.805 39.844 38.000 0.066 0.000 1.341 59 I HN 0.116 nan 8.210 nan 0.000 0.455 60 A N 6.159 129.010 122.820 0.052 0.000 2.286 60 A HA 0.753 5.016 4.320 -0.095 0.000 0.286 60 A C -0.433 177.182 177.584 0.052 0.000 1.097 60 A CA -0.424 51.677 52.037 0.106 0.000 0.821 60 A CB 0.946 20.101 19.000 0.259 0.000 1.076 60 A HN 0.465 nan 8.150 nan 0.000 0.490 61 V N 0.444 120.403 119.914 0.076 0.000 2.555 61 V HA 0.692 4.755 4.120 -0.095 0.000 0.302 61 V C 0.381 176.519 176.094 0.074 0.000 1.038 61 V CA -0.109 62.188 62.300 -0.005 0.000 0.887 61 V CB 1.435 33.237 31.823 -0.033 0.000 0.991 61 V HN 1.238 nan 8.190 nan 0.000 0.434 62 A N 3.221 126.036 122.820 -0.008 0.000 2.365 62 A HA 0.940 5.202 4.320 -0.095 0.000 0.318 62 A C 0.006 177.577 177.584 -0.021 0.000 1.091 62 A CA -0.323 51.754 52.037 0.066 0.000 0.763 62 A CB 1.506 20.555 19.000 0.082 0.000 1.248 62 A HN 1.297 nan 8.150 nan 0.000 0.442 63 A N 0.619 123.449 122.820 0.018 0.000 2.351 63 A HA 0.461 4.724 4.320 -0.095 0.000 0.257 63 A C 0.606 178.179 177.584 -0.019 0.000 1.087 63 A CA -0.197 51.832 52.037 -0.013 0.000 0.798 63 A CB 0.140 19.141 19.000 0.002 0.000 1.033 63 A HN 0.882 nan 8.150 nan 0.000 0.488 64 Q N -0.253 119.521 119.800 -0.044 0.000 2.425 64 Q HA 0.076 4.359 4.340 -0.095 0.000 0.204 64 Q C -0.219 175.759 176.000 -0.037 0.000 0.933 64 Q CA 0.406 56.175 55.803 -0.055 0.000 0.939 64 Q CB 0.161 28.848 28.738 -0.085 0.000 1.044 64 Q HN 0.716 nan 8.270 nan 0.000 0.513 65 N N -0.890 117.796 118.700 -0.024 0.000 3.545 65 N HA 0.228 4.910 4.740 -0.095 0.000 0.227 65 N C -1.914 173.596 175.510 0.001 0.000 1.380 65 N CA -0.555 52.487 53.050 -0.014 0.000 0.892 65 N CB 1.119 39.578 38.487 -0.046 0.000 1.441 65 N HN 0.127 nan 8.380 nan 0.000 0.497 66 C N -0.935 118.378 119.300 0.021 0.000 3.320 66 C HA 0.759 5.162 4.460 -0.095 0.000 0.335 66 C C -0.998 174.053 174.990 0.102 0.000 1.430 66 C CA -0.917 58.131 59.018 0.050 0.000 1.271 66 C CB 0.375 28.140 27.740 0.043 0.000 1.609 66 C HN 0.700 nan 8.230 nan 0.000 0.457 67 Y N 1.403 121.669 120.300 -0.056 0.000 2.612 67 Y HA 0.618 5.122 4.550 -0.078 0.000 0.334 67 Y C 1.433 177.280 175.900 -0.089 0.000 1.227 67 Y CA -0.524 57.501 58.100 -0.124 0.000 1.356 67 Y CB 1.207 39.535 38.460 -0.220 0.000 1.534 67 Y HN 0.850 nan 8.280 nan 0.000 0.576 68 K N 0.552 120.411 120.400 -0.901 0.000 2.399 68 K HA 0.430 4.693 4.320 -0.095 0.000 0.204 68 K C -1.096 174.950 176.600 -0.923 0.000 1.023 68 K CA 0.180 56.041 56.287 -0.710 0.000 1.127 68 K CB -0.044 32.005 32.500 -0.751 0.000 0.856 68 K HN 0.257 nan 8.250 nan 0.000 0.514 69 V N -3.751 115.732 119.914 -0.717 0.000 3.130 69 V HA 0.331 4.394 4.120 -0.095 0.000 0.310 69 V C 0.992 176.983 176.094 -0.172 0.000 1.158 69 V CA -0.847 61.085 62.300 -0.613 0.000 1.029 69 V CB 1.509 33.196 31.823 -0.227 0.000 1.057 69 V HN 0.049 nan 8.190 nan 0.000 0.436 70 T N 0.930 115.481 114.554 -0.005 0.000 2.857 70 T HA 0.129 4.422 4.350 -0.095 0.000 0.266 70 T C 0.677 175.452 174.700 0.125 0.000 1.048 70 T CA 1.411 63.613 62.100 0.170 0.000 1.139 70 T CB -0.560 68.406 68.868 0.163 0.000 0.874 70 T HN 0.803 nan 8.240 nan 0.000 0.455 71 N N -0.703 118.068 118.700 0.118 0.000 2.484 71 N HA 0.570 5.253 4.740 -0.095 0.000 0.269 71 N C -0.632 174.993 175.510 0.192 0.000 1.237 71 N CA -0.177 52.952 53.050 0.132 0.000 0.838 71 N CB 2.029 40.566 38.487 0.085 0.000 1.593 71 N HN 0.435 nan 8.380 nan 0.000 0.485 72 G N -0.822 108.104 108.800 0.210 0.000 2.315 72 G HA2 0.458 4.361 3.960 -0.095 0.000 0.294 72 G HA3 0.458 4.361 3.960 -0.095 0.000 0.294 72 G C -1.651 173.238 174.900 -0.017 0.000 1.300 72 G CA -0.237 44.974 45.100 0.185 0.000 0.843 72 G HN 0.538 nan 8.290 nan 0.000 0.527 73 A N -0.001 122.569 122.820 -0.417 0.000 3.063 73 A HA 0.648 4.911 4.320 -0.095 0.000 0.263 73 A C -0.682 176.373 177.584 -0.881 0.000 1.736 73 A CA -0.102 51.624 52.037 -0.518 0.000 1.408 73 A CB -1.189 17.544 19.000 -0.444 0.000 1.108 73 A HN 0.747 nan 8.150 nan 0.000 0.621 74 F N 0.341 120.235 119.950 -0.093 0.000 2.584 74 F HA 0.197 4.656 4.527 -0.114 0.000 0.328 74 F C 0.711 176.415 175.800 -0.161 0.000 1.407 74 F CA -0.603 57.286 58.000 -0.184 0.000 1.145 74 F CB 0.496 39.294 39.000 -0.336 0.000 1.440 74 F HN 0.133 nan 8.300 nan 0.000 0.580 75 T N 1.143 115.673 114.554 -0.039 0.000 2.849 75 T HA 0.292 4.585 4.350 -0.095 0.000 0.289 75 T C 1.223 175.899 174.700 -0.040 0.000 1.010 75 T CA 1.727 63.803 62.100 -0.040 0.000 1.161 75 T CB 0.340 69.176 68.868 -0.053 0.000 0.989 75 T HN 1.003 nan 8.240 nan 0.000 0.523 76 G N 2.663 111.438 108.800 -0.042 0.000 2.175 76 G HA2 -0.181 3.721 3.960 -0.095 0.000 0.244 76 G HA3 -0.181 3.721 3.960 -0.095 0.000 0.244 76 G C -0.006 174.851 174.900 -0.073 0.000 0.982 76 G CA -0.202 44.863 45.100 -0.060 0.000 0.641 76 G HN 0.632 nan 8.290 nan 0.000 0.527 77 E N 0.044 120.207 120.200 -0.061 0.000 2.243 77 E HA 0.769 5.062 4.350 -0.095 0.000 0.260 77 E C 0.583 177.178 176.600 -0.007 0.000 0.985 77 E CA -0.363 55.998 56.400 -0.065 0.000 0.858 77 E CB 1.997 31.602 29.700 -0.158 0.000 1.210 77 E HN 0.858 nan 8.360 nan 0.000 0.411 78 I N -2.568 118.012 120.570 0.016 0.000 2.828 78 I HA 0.561 4.674 4.170 -0.095 0.000 0.302 78 I C -0.236 175.928 176.117 0.078 0.000 1.101 78 I CA -0.906 60.417 61.300 0.039 0.000 1.031 78 I CB 2.275 40.284 38.000 0.014 0.000 1.231 78 I HN 0.381 nan 8.210 nan 0.000 0.427 79 S N 2.302 118.053 115.700 0.085 0.000 2.638 79 S HA 0.620 5.033 4.470 -0.095 0.000 0.298 79 S C -2.150 172.490 174.600 0.066 0.000 1.111 79 S CA -1.398 56.871 58.200 0.115 0.000 1.027 79 S CB 1.577 64.867 63.200 0.150 0.000 1.064 79 S HN 0.577 nan 8.310 nan 0.000 0.525 80 P HA -0.059 nan 4.420 nan 0.000 0.217 80 P C 1.710 178.986 177.300 -0.040 0.000 1.151 80 P CA 1.889 64.963 63.100 -0.044 0.000 0.849 80 P CB -0.454 31.138 31.700 -0.181 0.000 0.787 81 G N -0.906 107.886 108.800 -0.013 0.000 2.440 81 G HA2 -0.279 3.624 3.960 -0.095 0.000 0.218 81 G HA3 -0.279 3.624 3.960 -0.095 0.000 0.218 81 G C 1.447 176.349 174.900 0.003 0.000 1.154 81 G CA 1.040 46.137 45.100 -0.006 0.000 0.767 81 G HN 0.234 nan 8.290 nan 0.000 0.552 82 M N -0.215 119.395 119.600 0.018 0.000 2.132 82 M HA 0.106 4.529 4.480 -0.095 0.000 0.263 82 M C 2.541 178.845 176.300 0.007 0.000 1.065 82 M CA 0.989 56.298 55.300 0.016 0.000 1.122 82 M CB -0.311 32.304 32.600 0.024 0.000 1.365 82 M HN 0.182 nan 8.290 nan 0.000 0.411 83 I N 0.376 120.948 120.570 0.003 0.000 2.163 83 I HA -0.319 3.794 4.170 -0.095 0.000 0.243 83 I C 2.344 178.455 176.117 -0.009 0.000 1.085 83 I CA 1.521 62.820 61.300 -0.002 0.000 1.347 83 I CB -0.443 37.555 38.000 -0.004 0.000 1.044 83 I HN 0.243 nan 8.210 nan 0.000 0.408 84 K N 0.220 120.606 120.400 -0.024 0.000 2.097 84 K HA -0.250 4.013 4.320 -0.095 0.000 0.206 84 K C 1.765 178.355 176.600 -0.017 0.000 1.049 84 K CA 1.914 58.182 56.287 -0.031 0.000 0.933 84 K CB -0.338 32.132 32.500 -0.049 0.000 0.717 84 K HN 0.256 nan 8.250 nan 0.000 0.442 85 D N 0.379 120.773 120.400 -0.009 0.000 2.178 85 D HA -0.132 4.451 4.640 -0.095 0.000 0.201 85 D C 1.145 177.448 176.300 0.005 0.000 0.980 85 D CA 0.874 54.873 54.000 -0.001 0.000 0.842 85 D CB 0.046 40.848 40.800 0.004 0.000 0.948 85 D HN 0.158 nan 8.370 nan 0.000 0.472 86 C N -0.725 118.580 119.300 0.008 0.000 2.626 86 C HA 0.486 4.889 4.460 -0.095 0.000 0.266 86 C C 1.865 176.863 174.990 0.013 0.000 1.317 86 C CA 0.452 59.480 59.018 0.016 0.000 1.716 86 C CB -0.897 26.857 27.740 0.022 0.000 1.819 86 C HN 0.629 nan 8.230 nan 0.000 0.578 87 G N 0.352 109.154 108.800 0.005 0.000 2.176 87 G HA2 -0.067 3.836 3.960 -0.095 0.000 0.253 87 G HA3 -0.067 3.836 3.960 -0.095 0.000 0.253 87 G C 0.145 175.049 174.900 0.008 0.000 0.979 87 G CA 0.198 45.300 45.100 0.003 0.000 0.641 87 G HN 0.881 nan 8.290 nan 0.000 0.530 88 A N -0.008 122.817 122.820 0.009 0.000 2.351 88 A HA 0.763 5.026 4.320 -0.095 0.000 0.257 88 A C 1.349 178.939 177.584 0.011 0.000 1.087 88 A CA 1.258 53.310 52.037 0.025 0.000 0.798 88 A CB 0.544 19.558 19.000 0.024 0.000 1.033 88 A HN 1.448 nan 8.150 nan 0.000 0.488 89 T N -2.919 111.661 114.554 0.043 0.000 3.043 89 T HA 0.328 4.621 4.350 -0.095 0.000 0.272 89 T C -0.346 174.199 174.700 -0.258 0.000 0.990 89 T CA -0.142 61.898 62.100 -0.100 0.000 0.897 89 T CB -0.246 68.549 68.868 -0.121 0.000 1.111 89 T HN 0.570 nan 8.240 nan 0.000 0.529 90 W N 0.078 121.376 121.300 -0.004 0.000 3.031 90 W HA 0.753 5.352 4.660 -0.102 0.000 0.337 90 W C -1.338 175.171 176.519 -0.015 0.000 1.187 90 W CA -1.080 56.269 57.345 0.007 0.000 1.166 90 W CB 1.927 31.420 29.460 0.055 0.000 1.437 90 W HN -0.043 nan 8.180 nan 0.000 0.551 91 V N 2.408 122.478 119.914 0.260 0.000 2.760 91 V HA 0.642 4.705 4.120 -0.095 0.000 0.309 91 V C -1.335 174.846 176.094 0.144 0.000 1.077 91 V CA -1.014 61.370 62.300 0.141 0.000 0.910 91 V CB 1.961 33.819 31.823 0.059 0.000 1.008 91 V HN 0.327 nan 8.190 nan 0.000 0.424 92 V N 7.823 127.792 119.914 0.091 0.000 2.461 92 V HA 0.454 4.517 4.120 -0.095 0.000 0.275 92 V C -0.005 176.126 176.094 0.063 0.000 1.047 92 V CA -0.112 62.236 62.300 0.079 0.000 0.955 92 V CB 0.989 32.849 31.823 0.061 0.000 0.988 92 V HN 0.673 nan 8.190 nan 0.000 0.471 93 L N 3.666 124.926 121.223 0.061 0.000 2.386 93 L HA 0.741 5.024 4.340 -0.095 0.000 0.271 93 L C 0.958 177.851 176.870 0.038 0.000 0.993 93 L CA -0.302 54.562 54.840 0.039 0.000 0.819 93 L CB 1.962 44.030 42.059 0.015 0.000 1.294 93 L HN 0.823 nan 8.230 nan 0.000 0.414 94 G N 0.309 109.128 108.800 0.033 0.000 2.143 94 G HA2 -0.265 3.638 3.960 -0.095 0.000 0.248 94 G HA3 -0.265 3.638 3.960 -0.095 0.000 0.248 94 G C 0.345 175.249 174.900 0.007 0.000 0.991 94 G CA 0.021 45.126 45.100 0.007 0.000 0.689 94 G HN 0.783 nan 8.290 nan 0.000 0.522 95 H N 1.365 120.419 119.070 -0.026 0.000 3.038 95 H HA 0.180 4.682 4.556 -0.090 0.000 0.338 95 H C 2.151 177.448 175.328 -0.052 0.000 1.041 95 H CA 1.282 57.316 56.048 -0.024 0.000 1.394 95 H CB 0.863 30.624 29.762 -0.001 0.000 1.357 95 H HN 0.435 nan 8.280 nan 0.000 0.600 96 S N 3.105 118.586 115.700 -0.366 0.000 2.402 96 S HA -0.216 4.197 4.470 -0.095 0.000 0.233 96 S C 1.579 176.198 174.600 0.032 0.000 1.030 96 S CA 1.642 59.743 58.200 -0.165 0.000 1.003 96 S CB -0.140 63.030 63.200 -0.051 0.000 0.813 96 S HN 0.769 nan 8.310 nan 0.000 0.477 97 E N 0.917 121.315 120.200 0.330 0.000 2.072 97 E HA -0.058 4.235 4.350 -0.095 0.000 0.191 97 E C 2.527 179.295 176.600 0.279 0.000 0.985 97 E CA 0.947 57.530 56.400 0.305 0.000 0.801 97 E CB -0.041 29.861 29.700 0.338 0.000 0.750 97 E HN 0.369 nan 8.360 nan 0.000 0.452 98 R N 0.732 121.390 120.500 0.264 0.000 2.081 98 R HA -0.047 4.236 4.340 -0.095 0.000 0.235 98 R C 2.200 178.566 176.300 0.111 0.000 1.131 98 R CA 1.124 57.373 56.100 0.247 0.000 0.960 98 R CB -0.555 29.820 30.300 0.124 0.000 0.856 98 R HN 0.203 nan 8.270 nan 0.000 0.436 99 R N -0.422 120.014 120.500 -0.106 0.000 2.075 99 R HA -0.093 4.190 4.340 -0.095 0.000 0.232 99 R C 1.933 178.083 176.300 -0.249 0.000 1.126 99 R CA 1.664 57.587 56.100 -0.294 0.000 0.963 99 R CB -0.241 29.668 30.300 -0.651 0.000 0.858 99 R HN 0.526 nan 8.270 nan 0.000 0.435 100 H N -1.359 117.741 119.070 0.050 0.000 2.506 100 H HA 0.100 4.600 4.556 -0.092 0.000 0.289 100 H C 1.991 177.281 175.328 -0.063 0.000 1.009 100 H CA 0.355 56.403 56.048 0.000 0.000 1.303 100 H CB 0.451 30.211 29.762 -0.004 0.000 1.453 100 H HN -0.111 nan 8.280 nan 0.000 0.526 101 V N 0.083 119.973 119.914 -0.039 0.000 2.407 101 V HA -0.127 3.936 4.120 -0.095 0.000 0.245 101 V C 0.917 176.691 176.094 -0.534 0.000 1.041 101 V CA 1.490 63.572 62.300 -0.363 0.000 1.040 101 V CB -0.240 31.219 31.823 -0.606 0.000 0.671 101 V HN 0.300 nan 8.190 nan 0.000 0.455 102 F N 0.350 120.317 119.950 0.029 0.000 2.653 102 F HA 0.528 5.038 4.527 -0.029 0.000 0.304 102 F C 1.763 177.572 175.800 0.016 0.000 1.092 102 F CA 0.384 58.395 58.000 0.019 0.000 1.279 102 F CB -0.126 38.882 39.000 0.012 0.000 1.044 102 F HN 0.222 nan 8.300 nan 0.000 0.564 103 G N 1.004 109.871 108.800 0.112 0.000 2.225 103 G HA2 -0.310 3.593 3.960 -0.095 0.000 0.267 103 G HA3 -0.310 3.593 3.960 -0.095 0.000 0.267 103 G C 0.041 174.987 174.900 0.076 0.000 1.024 103 G CA -0.162 44.985 45.100 0.079 0.000 0.784 103 G HN 0.425 nan 8.290 nan 0.000 0.507 104 E N 1.118 121.364 120.200 0.077 0.000 2.351 104 E HA 0.342 4.635 4.350 -0.095 0.000 0.266 104 E C 1.109 177.722 176.600 0.022 0.000 1.031 104 E CA 0.489 56.921 56.400 0.053 0.000 0.911 104 E CB 0.607 30.337 29.700 0.051 0.000 0.986 104 E HN 0.581 nan 8.360 nan 0.000 0.446 105 S N 2.612 118.328 115.700 0.027 0.000 2.603 105 S HA 0.064 4.477 4.470 -0.095 0.000 0.268 105 S C 0.773 175.377 174.600 0.007 0.000 1.317 105 S CA -0.747 57.465 58.200 0.019 0.000 1.012 105 S CB 1.306 64.521 63.200 0.025 0.000 0.926 105 S HN 0.451 nan 8.310 nan 0.000 0.539 106 D N 0.763 121.168 120.400 0.009 0.000 2.149 106 D HA -0.150 4.433 4.640 -0.095 0.000 0.198 106 D C 1.700 177.999 176.300 -0.001 0.000 0.990 106 D CA 1.730 55.732 54.000 0.004 0.000 0.839 106 D CB -0.079 40.729 40.800 0.013 0.000 0.948 106 D HN 0.809 nan 8.370 nan 0.000 0.460 107 E N 1.308 121.510 120.200 0.003 0.000 2.058 107 E HA -0.136 4.157 4.350 -0.095 0.000 0.194 107 E C 2.195 178.781 176.600 -0.024 0.000 0.997 107 E CA 0.562 56.959 56.400 -0.005 0.000 0.801 107 E CB -0.504 29.196 29.700 0.001 0.000 0.746 107 E HN 0.181 nan 8.360 nan 0.000 0.450 108 L N 0.276 121.486 121.223 -0.022 0.000 2.017 108 L HA -0.164 4.119 4.340 -0.095 0.000 0.208 108 L C 2.331 179.167 176.870 -0.057 0.000 1.073 108 L CA 1.654 56.468 54.840 -0.043 0.000 0.745 108 L CB -0.395 41.659 42.059 -0.008 0.000 0.894 108 L HN 0.297 nan 8.230 nan 0.000 0.432 109 I N -0.080 120.471 120.570 -0.032 0.000 2.208 109 I HA -0.242 3.871 4.170 -0.095 0.000 0.245 109 I C 2.629 178.719 176.117 -0.045 0.000 1.097 109 I CA 1.358 62.638 61.300 -0.032 0.000 1.363 109 I CB -0.842 37.146 38.000 -0.020 0.000 1.051 109 I HN 0.343 nan 8.210 nan 0.000 0.413 110 G N -0.017 108.759 108.800 -0.040 0.000 2.418 110 G HA2 -0.253 3.650 3.960 -0.095 0.000 0.217 110 G HA3 -0.253 3.650 3.960 -0.095 0.000 0.217 110 G C 1.570 176.433 174.900 -0.061 0.000 1.158 110 G CA 0.497 45.571 45.100 -0.044 0.000 0.771 110 G HN 0.417 nan 8.290 nan 0.000 0.545 111 Q N 0.070 119.825 119.800 -0.075 0.000 2.167 111 Q HA -0.014 4.269 4.340 -0.095 0.000 0.202 111 Q C 2.555 178.490 176.000 -0.108 0.000 0.970 111 Q CA 1.127 56.870 55.803 -0.101 0.000 0.855 111 Q CB -0.087 28.567 28.738 -0.141 0.000 0.911 111 Q HN 0.424 nan 8.270 nan 0.000 0.438 112 K N 0.045 120.376 120.400 -0.115 0.000 2.057 112 K HA -0.108 4.155 4.320 -0.095 0.000 0.206 112 K C 2.101 178.670 176.600 -0.050 0.000 1.050 112 K CA 1.263 57.497 56.287 -0.090 0.000 0.935 112 K CB -0.092 32.361 32.500 -0.079 0.000 0.715 112 K HN 0.012 nan 8.250 nan 0.000 0.439 113 V N 1.594 121.470 119.914 -0.063 0.000 2.287 113 V HA -0.294 3.768 4.120 -0.095 0.000 0.248 113 V C 2.400 178.439 176.094 -0.092 0.000 1.053 113 V CA 2.146 64.398 62.300 -0.080 0.000 1.027 113 V CB -0.773 30.992 31.823 -0.096 0.000 0.646 113 V HN 0.379 nan 8.190 nan 0.000 0.447 114 A N -1.075 121.700 122.820 -0.076 0.000 1.908 114 A HA -0.307 3.956 4.320 -0.095 0.000 0.218 114 A C 2.266 179.827 177.584 -0.039 0.000 1.181 114 A CA 2.171 54.168 52.037 -0.067 0.000 0.627 114 A CB -0.929 18.041 19.000 -0.050 0.000 0.818 114 A HN 0.735 nan 8.150 nan 0.000 0.445 115 H N -0.442 118.557 119.070 -0.118 0.000 2.326 115 H HA -0.025 4.471 4.556 -0.100 0.000 0.301 115 H C 2.350 177.618 175.328 -0.099 0.000 1.081 115 H CA 1.364 57.344 56.048 -0.112 0.000 1.334 115 H CB -0.051 29.628 29.762 -0.139 0.000 1.385 115 H HN 0.434 nan 8.280 nan 0.000 0.504 116 A N 1.300 124.003 122.820 -0.195 0.000 1.908 116 A HA -0.131 4.132 4.320 -0.095 0.000 0.218 116 A C 2.708 180.160 177.584 -0.220 0.000 1.181 116 A CA 1.318 53.221 52.037 -0.222 0.000 0.627 116 A CB -0.838 18.093 19.000 -0.115 0.000 0.818 116 A HN 0.422 nan 8.150 nan 0.000 0.445 117 L N -0.978 120.137 121.223 -0.179 0.000 2.056 117 L HA -0.150 4.133 4.340 -0.095 0.000 0.207 117 L C 3.083 179.852 176.870 -0.167 0.000 1.078 117 L CA 0.936 55.672 54.840 -0.173 0.000 0.749 117 L CB -0.536 41.423 42.059 -0.168 0.000 0.901 117 L HN 0.434 nan 8.230 nan 0.000 0.433 118 A N -0.415 122.307 122.820 -0.163 0.000 1.972 118 A HA -0.164 4.099 4.320 -0.095 0.000 0.219 118 A C 1.972 179.455 177.584 -0.168 0.000 1.169 118 A CA 1.389 53.344 52.037 -0.136 0.000 0.635 118 A CB -0.242 18.706 19.000 -0.087 0.000 0.810 118 A HN 0.323 nan 8.150 nan 0.000 0.446 119 E N -1.169 118.875 120.200 -0.260 0.000 2.489 119 E HA 0.219 4.512 4.350 -0.095 0.000 0.193 119 E C 1.106 177.597 176.600 -0.181 0.000 1.057 119 E CA 0.613 56.866 56.400 -0.244 0.000 0.866 119 E CB -0.255 29.219 29.700 -0.377 0.000 0.916 119 E HN 0.805 nan 8.360 nan 0.000 0.500 120 G N 1.072 109.767 108.800 -0.174 0.000 2.132 120 G HA2 -0.250 3.652 3.960 -0.095 0.000 0.234 120 G HA3 -0.250 3.652 3.960 -0.095 0.000 0.234 120 G C -0.100 174.684 174.900 -0.194 0.000 0.989 120 G CA 0.066 45.070 45.100 -0.161 0.000 0.676 120 G HN 0.192 nan 8.290 nan 0.000 0.522 121 L N 1.202 122.300 121.223 -0.209 0.000 2.379 121 L HA 0.786 5.068 4.340 -0.095 0.000 0.269 121 L C 1.199 177.883 176.870 -0.311 0.000 1.084 121 L CA 0.083 54.780 54.840 -0.237 0.000 0.802 121 L CB 1.192 43.151 42.059 -0.167 0.000 1.175 121 L HN 0.313 nan 8.230 nan 0.000 0.448 122 G N 2.294 110.782 108.800 -0.520 0.000 2.476 122 G HA2 0.521 4.424 3.960 -0.095 0.000 0.269 122 G HA3 0.521 4.424 3.960 -0.095 0.000 0.269 122 G C -1.291 173.542 174.900 -0.112 0.000 1.195 122 G CA -0.323 44.374 45.100 -0.671 0.000 0.843 122 G HN 0.442 nan 8.290 nan 0.000 0.545 123 V N 2.072 122.053 119.914 0.112 0.000 2.531 123 V HA 0.319 4.382 4.120 -0.095 0.000 0.301 123 V C -0.185 176.083 176.094 0.290 0.000 1.034 123 V CA -0.528 61.892 62.300 0.201 0.000 0.865 123 V CB 1.709 33.544 31.823 0.020 0.000 0.995 123 V HN 0.626 nan 8.190 nan 0.000 0.424 124 I N 4.540 125.251 120.570 0.235 0.000 2.287 124 I HA 0.548 4.661 4.170 -0.095 0.000 0.290 124 I C 0.617 176.764 176.117 0.050 0.000 1.069 124 I CA -0.040 61.299 61.300 0.065 0.000 1.237 124 I CB 1.163 39.170 38.000 0.011 0.000 1.418 124 I HN 0.680 nan 8.210 nan 0.000 0.481 125 A N 6.380 129.217 122.820 0.028 0.000 2.249 125 A HA 0.541 4.804 4.320 -0.095 0.000 0.314 125 A C -0.370 177.224 177.584 0.017 0.000 1.290 125 A CA -0.381 51.668 52.037 0.019 0.000 0.893 125 A CB 0.318 19.320 19.000 0.004 0.000 1.165 125 A HN 0.759 nan 8.150 nan 0.000 0.530 126 C N 3.252 122.556 119.300 0.007 0.000 2.350 126 C HA 0.757 5.160 4.460 -0.095 0.000 0.348 126 C C 0.400 175.379 174.990 -0.020 0.000 1.260 126 C CA -0.344 58.662 59.018 -0.019 0.000 1.966 126 C CB -0.682 27.022 27.740 -0.059 0.000 2.380 126 C HN 0.772 nan 8.230 nan 0.000 0.535 127 I N 0.435 121.005 120.570 0.000 0.000 3.095 127 I HA 1.030 5.143 4.170 -0.095 0.000 0.310 127 I C -0.207 175.957 176.117 0.078 0.000 1.196 127 I CA -0.532 60.791 61.300 0.040 0.000 0.985 127 I CB 2.294 40.331 38.000 0.061 0.000 1.250 127 I HN 0.833 nan 8.210 nan 0.000 0.446 128 G N 2.004 110.881 108.800 0.129 0.000 2.368 128 G HA2 0.344 4.247 3.960 -0.095 0.000 0.303 128 G HA3 0.344 4.247 3.960 -0.095 0.000 0.303 128 G C -1.995 173.019 174.900 0.190 0.000 1.590 128 G CA -0.692 44.514 45.100 0.176 0.000 0.938 128 G HN 0.996 nan 8.290 nan 0.000 0.675 129 E N 1.325 121.690 120.200 0.276 0.000 2.214 129 E HA 0.585 4.878 4.350 -0.095 0.000 0.274 129 E C -0.350 176.381 176.600 0.218 0.000 0.977 129 E CA -0.519 56.003 56.400 0.203 0.000 0.827 129 E CB 2.133 31.923 29.700 0.150 0.000 1.130 129 E HN 0.418 nan 8.360 nan 0.000 0.394 130 K N 1.040 121.496 120.400 0.093 0.000 2.117 130 K HA 0.128 4.391 4.320 -0.095 0.000 0.240 130 K C 1.052 177.731 176.600 0.131 0.000 1.031 130 K CA -0.580 55.737 56.287 0.050 0.000 0.909 130 K CB 0.547 32.989 32.500 -0.098 0.000 1.097 130 K HN 0.344 nan 8.250 nan 0.000 0.492 131 L N 2.013 123.317 121.223 0.135 0.000 2.017 131 L HA -0.221 4.062 4.340 -0.095 0.000 0.208 131 L C 1.831 178.729 176.870 0.046 0.000 1.073 131 L CA 1.993 56.922 54.840 0.148 0.000 0.745 131 L CB -0.638 41.500 42.059 0.132 0.000 0.894 131 L HN 0.882 nan 8.230 nan 0.000 0.432 132 D N -1.028 119.383 120.400 0.018 0.000 2.149 132 D HA -0.272 4.310 4.640 -0.095 0.000 0.198 132 D C 1.629 177.919 176.300 -0.016 0.000 0.990 132 D CA 1.863 55.861 54.000 -0.003 0.000 0.839 132 D CB -0.378 40.417 40.800 -0.008 0.000 0.948 132 D HN 0.607 nan 8.370 nan 0.000 0.460 133 E N 0.283 120.475 120.200 -0.013 0.000 2.072 133 E HA -0.132 4.161 4.350 -0.095 0.000 0.190 133 E C 2.361 178.924 176.600 -0.063 0.000 0.982 133 E CA 0.637 57.022 56.400 -0.026 0.000 0.803 133 E CB -0.052 29.643 29.700 -0.007 0.000 0.755 133 E HN 0.152 nan 8.360 nan 0.000 0.453 134 R N 1.417 121.865 120.500 -0.087 0.000 2.070 134 R HA -0.155 4.128 4.340 -0.095 0.000 0.233 134 R C 2.102 178.300 176.300 -0.169 0.000 1.137 134 R CA 1.522 57.500 56.100 -0.204 0.000 0.945 134 R CB 0.015 30.088 30.300 -0.378 0.000 0.845 134 R HN 0.071 nan 8.270 nan 0.000 0.430 135 E N -0.167 119.967 120.200 -0.110 0.000 2.153 135 E HA -0.144 4.149 4.350 -0.095 0.000 0.194 135 E C 1.615 178.176 176.600 -0.064 0.000 0.988 135 E CA 1.251 57.603 56.400 -0.080 0.000 0.811 135 E CB -0.101 29.575 29.700 -0.041 0.000 0.746 135 E HN 0.496 nan 8.360 nan 0.000 0.466 136 A N 0.210 122.997 122.820 -0.055 0.000 2.235 136 A HA 0.231 4.494 4.320 -0.095 0.000 0.208 136 A C 1.639 179.192 177.584 -0.050 0.000 1.172 136 A CA 0.955 52.966 52.037 -0.042 0.000 0.786 136 A CB -0.263 18.719 19.000 -0.030 0.000 0.804 136 A HN 0.289 nan 8.150 nan 0.000 0.479 137 G N -0.911 107.845 108.800 -0.073 0.000 2.143 137 G HA2 -0.195 3.708 3.960 -0.095 0.000 0.248 137 G HA3 -0.195 3.708 3.960 -0.095 0.000 0.248 137 G C 0.310 175.162 174.900 -0.080 0.000 0.991 137 G CA 0.318 45.370 45.100 -0.080 0.000 0.689 137 G HN 0.410 nan 8.290 nan 0.000 0.522 138 I N 1.448 121.970 120.570 -0.080 0.000 3.889 138 I HA 0.135 4.248 4.170 -0.095 0.000 0.332 138 I C 2.161 178.214 176.117 -0.107 0.000 1.493 138 I CA 0.821 62.077 61.300 -0.074 0.000 1.158 138 I CB -0.993 36.982 38.000 -0.042 0.000 1.117 138 I HN 0.090 nan 8.210 nan 0.000 0.411 139 T N 1.208 115.677 114.554 -0.141 0.000 2.624 139 T HA -0.230 4.063 4.350 -0.095 0.000 0.268 139 T C 1.778 176.313 174.700 -0.276 0.000 1.041 139 T CA 1.953 63.951 62.100 -0.170 0.000 1.159 139 T CB 0.060 68.812 68.868 -0.195 0.000 0.863 139 T HN 0.424 nan 8.240 nan 0.000 0.434 140 E N 0.398 120.376 120.200 -0.370 0.000 2.051 140 E HA -0.137 4.156 4.350 -0.095 0.000 0.192 140 E C 2.319 178.544 176.600 -0.625 0.000 0.991 140 E CA 1.008 56.957 56.400 -0.752 0.000 0.799 140 E CB -0.112 29.243 29.700 -0.574 0.000 0.748 140 E HN 0.414 nan 8.360 nan 0.000 0.449 141 K N 0.857 121.127 120.400 -0.216 0.000 2.032 141 K HA -0.177 4.086 4.320 -0.095 0.000 0.209 141 K C 2.054 178.633 176.600 -0.035 0.000 1.048 141 K CA 1.410 57.675 56.287 -0.036 0.000 0.927 141 K CB -0.031 32.471 32.500 0.003 0.000 0.712 141 K HN -0.043 nan 8.250 nan 0.000 0.441 142 V N 0.580 120.449 119.914 -0.076 0.000 2.270 142 V HA -0.214 3.849 4.120 -0.095 0.000 0.245 142 V C 2.329 178.397 176.094 -0.044 0.000 1.043 142 V CA 1.628 63.910 62.300 -0.031 0.000 1.014 142 V CB -0.178 31.640 31.823 -0.008 0.000 0.645 142 V HN 0.191 nan 8.190 nan 0.000 0.447 143 V N -0.618 119.222 119.914 -0.124 0.000 2.515 143 V HA -0.197 3.866 4.120 -0.095 0.000 0.250 143 V C 2.270 178.304 176.094 -0.099 0.000 1.058 143 V CA 1.767 64.000 62.300 -0.112 0.000 1.064 143 V CB -0.748 30.980 31.823 -0.158 0.000 0.675 143 V HN 0.408 nan 8.190 nan 0.000 0.461 144 F N 0.774 120.590 119.950 -0.222 0.000 2.146 144 F HA -0.058 4.411 4.527 -0.096 0.000 0.298 144 F C 2.421 178.044 175.800 -0.296 0.000 1.096 144 F CA 0.946 58.702 58.000 -0.406 0.000 1.275 144 F CB -0.983 37.947 39.000 -0.118 0.000 1.008 144 F HN 0.265 nan 8.300 nan 0.000 0.480 145 E N -0.143 120.106 120.200 0.082 0.000 2.077 145 E HA -0.227 4.066 4.350 -0.095 0.000 0.193 145 E C 2.156 178.755 176.600 -0.001 0.000 0.989 145 E CA 1.269 57.706 56.400 0.062 0.000 0.800 145 E CB -0.256 29.485 29.700 0.067 0.000 0.746 145 E HN 0.501 nan 8.360 nan 0.000 0.452 146 Q N -0.081 119.703 119.800 -0.027 0.000 2.050 146 Q HA -0.134 4.149 4.340 -0.095 0.000 0.202 146 Q C 2.243 178.190 176.000 -0.088 0.000 0.980 146 Q CA 1.828 57.610 55.803 -0.035 0.000 0.840 146 Q CB -0.085 28.643 28.738 -0.016 0.000 0.898 146 Q HN 0.231 nan 8.270 nan 0.000 0.424 147 T N 1.033 115.459 114.554 -0.213 0.000 2.867 147 T HA -0.129 4.163 4.350 -0.095 0.000 0.268 147 T C 1.643 176.135 174.700 -0.347 0.000 1.057 147 T CA 0.976 62.865 62.100 -0.351 0.000 1.136 147 T CB -0.069 68.392 68.868 -0.677 0.000 0.874 147 T HN 0.212 nan 8.240 nan 0.000 0.466 148 K N 1.013 121.230 120.400 -0.306 0.000 2.032 148 K HA -0.110 4.153 4.320 -0.095 0.000 0.209 148 K C 2.157 178.846 176.600 0.149 0.000 1.048 148 K CA 1.318 57.684 56.287 0.132 0.000 0.927 148 K CB -0.327 32.326 32.500 0.254 0.000 0.712 148 K HN 0.204 nan 8.250 nan 0.000 0.441 149 V N 1.523 121.475 119.914 0.063 0.000 2.515 149 V HA -0.225 3.838 4.120 -0.095 0.000 0.250 149 V C 2.277 178.393 176.094 0.037 0.000 1.058 149 V CA 1.436 63.767 62.300 0.052 0.000 1.064 149 V CB -0.368 31.471 31.823 0.028 0.000 0.675 149 V HN 0.287 nan 8.190 nan 0.000 0.461 150 I N 0.710 121.296 120.570 0.026 0.000 2.163 150 I HA -0.190 3.923 4.170 -0.095 0.000 0.240 150 I C 2.749 178.876 176.117 0.017 0.000 1.081 150 I CA 1.475 62.777 61.300 0.002 0.000 1.353 150 I CB -0.650 37.352 38.000 0.002 0.000 1.054 150 I HN 0.264 nan 8.210 nan 0.000 0.407 151 A N 0.628 123.563 122.820 0.192 0.000 1.917 151 A HA -0.279 3.984 4.320 -0.095 0.000 0.219 151 A C 1.917 179.626 177.584 0.209 0.000 1.182 151 A CA 2.258 54.527 52.037 0.386 0.000 0.633 151 A CB -0.745 18.705 19.000 0.749 0.000 0.819 151 A HN 0.385 nan 8.150 nan 0.000 0.448 152 D N 0.256 120.756 120.400 0.167 0.000 2.190 152 D HA -0.126 4.457 4.640 -0.095 0.000 0.200 152 D C 1.070 177.385 176.300 0.025 0.000 0.992 152 D CA 1.163 55.222 54.000 0.098 0.000 0.854 152 D CB -0.345 40.505 40.800 0.084 0.000 0.936 152 D HN 0.480 nan 8.370 nan 0.000 0.462 153 N N 0.040 118.727 118.700 -0.022 0.000 2.268 153 N HA 0.033 4.716 4.740 -0.095 0.000 0.204 153 N C -0.575 174.841 175.510 -0.156 0.000 1.124 153 N CA 0.068 53.074 53.050 -0.074 0.000 0.838 153 N CB 1.754 40.199 38.487 -0.071 0.000 0.994 153 N HN -0.010 nan 8.380 nan 0.000 0.489 154 V N 2.109 121.893 119.914 -0.217 0.000 2.409 154 V HA 0.231 4.294 4.120 -0.095 0.000 0.291 154 V C 0.729 176.687 176.094 -0.226 0.000 1.020 154 V CA -0.591 61.463 62.300 -0.411 0.000 0.848 154 V CB 1.838 33.031 31.823 -1.050 0.000 0.990 154 V HN 0.160 nan 8.190 nan 0.000 0.430 155 K N 1.259 121.561 120.400 -0.162 0.000 2.469 155 K HA 0.421 4.684 4.320 -0.095 0.000 0.204 155 K C -0.625 175.965 176.600 -0.016 0.000 1.047 155 K CA -0.282 55.983 56.287 -0.036 0.000 1.072 155 K CB 1.088 33.575 32.500 -0.022 0.000 0.863 155 K HN 0.542 nan 8.250 nan 0.000 0.530 156 D N -0.263 120.083 120.400 -0.091 0.000 2.419 156 D HA 0.171 4.753 4.640 -0.095 0.000 0.219 156 D C -0.912 175.347 176.300 -0.068 0.000 1.349 156 D CA -0.413 53.579 54.000 -0.013 0.000 0.964 156 D CB 0.283 41.064 40.800 -0.032 0.000 1.463 156 D HN 0.075 nan 8.370 nan 0.000 0.573 157 W N 2.236 123.540 121.300 0.006 0.000 3.256 157 W HA 0.078 4.683 4.660 -0.092 0.000 0.269 157 W C 2.054 178.582 176.519 0.015 0.000 1.310 157 W CA 0.066 57.420 57.345 0.015 0.000 1.673 157 W CB 0.171 29.646 29.460 0.025 0.000 1.115 157 W HN 0.340 nan 8.180 nan 0.000 0.686 158 S N 0.293 116.094 115.700 0.169 0.000 2.400 158 S HA -0.172 4.240 4.470 -0.095 0.000 0.232 158 S C 1.519 176.164 174.600 0.075 0.000 1.025 158 S CA 1.155 59.421 58.200 0.110 0.000 0.993 158 S CB -0.197 63.038 63.200 0.057 0.000 0.808 158 S HN 0.244 nan 8.310 nan 0.000 0.478 159 K N 0.944 121.348 120.400 0.007 0.000 2.440 159 K HA 0.326 4.589 4.320 -0.095 0.000 0.206 159 K C -0.362 176.224 176.600 -0.022 0.000 1.025 159 K CA 0.043 56.279 56.287 -0.085 0.000 1.135 159 K CB 0.963 33.345 32.500 -0.196 0.000 0.856 159 K HN 0.291 nan 8.250 nan 0.000 0.502 160 V N 0.119 120.082 119.914 0.081 0.000 2.540 160 V HA 0.464 4.527 4.120 -0.095 0.000 0.302 160 V C -0.981 175.220 176.094 0.179 0.000 1.035 160 V CA -0.667 61.698 62.300 0.108 0.000 0.873 160 V CB 1.964 33.725 31.823 -0.104 0.000 0.992 160 V HN -0.176 nan 8.190 nan 0.000 0.428 161 V N 7.568 127.543 119.914 0.102 0.000 2.495 161 V HA 0.501 4.564 4.120 -0.095 0.000 0.298 161 V C -0.059 176.018 176.094 -0.029 0.000 1.031 161 V CA -0.607 61.641 62.300 -0.087 0.000 0.871 161 V CB 1.693 33.173 31.823 -0.572 0.000 0.988 161 V HN 0.823 nan 8.190 nan 0.000 0.432 162 L N 4.233 125.470 121.223 0.022 0.000 2.289 162 L HA 0.761 5.043 4.340 -0.095 0.000 0.285 162 L C 0.327 177.197 176.870 -0.000 0.000 1.049 162 L CA -0.328 54.541 54.840 0.048 0.000 0.804 162 L CB 1.521 43.642 42.059 0.103 0.000 1.195 162 L HN 0.743 nan 8.230 nan 0.000 0.428 163 A N 3.544 126.372 122.820 0.013 0.000 2.291 163 A HA 0.417 4.680 4.320 -0.095 0.000 0.311 163 A C -1.313 176.306 177.584 0.060 0.000 1.224 163 A CA -0.399 51.657 52.037 0.031 0.000 0.821 163 A CB 0.600 19.607 19.000 0.011 0.000 1.172 163 A HN 0.573 nan 8.150 nan 0.000 0.494 164 Y N 2.184 122.465 120.300 -0.031 0.000 2.383 164 Y HA 0.423 4.917 4.550 -0.094 0.000 0.344 164 Y C -0.061 175.831 175.900 -0.012 0.000 0.986 164 Y CA -0.450 57.644 58.100 -0.011 0.000 1.175 164 Y CB 0.748 39.198 38.460 -0.016 0.000 1.152 164 Y HN 0.683 nan 8.280 nan 0.000 0.511 165 E N 8.855 128.670 120.200 -0.642 0.000 2.092 165 E HA 0.230 4.523 4.350 -0.095 0.000 0.271 165 E C -2.527 173.514 176.600 -0.931 0.000 0.919 165 E CA -2.328 53.656 56.400 -0.693 0.000 0.760 165 E CB 1.008 30.452 29.700 -0.427 0.000 1.106 165 E HN 0.453 nan 8.360 nan 0.000 0.408 166 P HA 0.004 nan 4.420 nan 0.000 0.252 166 P C 0.815 177.713 177.300 -0.671 0.000 1.727 166 P CA 0.025 62.676 63.100 -0.748 0.000 1.134 166 P CB 0.359 31.619 31.700 -0.734 0.000 1.876 167 V N 2.541 122.272 119.914 -0.305 0.000 2.594 167 V HA -0.183 3.880 4.120 -0.095 0.000 0.253 167 V C 2.244 178.258 176.094 -0.133 0.000 1.069 167 V CA 1.616 63.809 62.300 -0.179 0.000 1.082 167 V CB -1.402 30.388 31.823 -0.055 0.000 0.680 167 V HN 0.571 nan 8.190 nan 0.000 0.469 168 W N 0.923 122.193 121.300 -0.051 0.000 2.538 168 W HA 0.068 4.671 4.660 -0.094 0.000 0.254 168 W C 1.624 178.137 176.519 -0.010 0.000 1.249 168 W CA 0.890 58.220 57.345 -0.024 0.000 1.253 168 W CB -0.673 28.792 29.460 0.008 0.000 1.130 168 W HN 0.330 nan 8.180 nan 0.000 0.618 169 A N 0.685 123.135 122.820 -0.616 0.000 2.390 169 A HA 0.308 4.571 4.320 -0.095 0.000 0.232 169 A C 0.619 178.029 177.584 -0.290 0.000 1.233 169 A CA -0.327 51.372 52.037 -0.563 0.000 0.907 169 A CB -0.443 17.959 19.000 -0.997 0.000 0.967 169 A HN 0.188 nan 8.150 nan 0.000 0.512 170 I N 0.816 121.253 120.570 -0.221 0.000 2.281 170 I HA 0.360 4.473 4.170 -0.095 0.000 0.293 170 I C 1.373 177.445 176.117 -0.075 0.000 1.085 170 I CA 0.371 61.587 61.300 -0.139 0.000 1.257 170 I CB 0.362 38.288 38.000 -0.124 0.000 1.430 170 I HN 0.362 nan 8.210 nan 0.000 0.489 171 G N 4.215 112.980 108.800 -0.058 0.000 2.168 171 G HA2 -0.346 3.557 3.960 -0.095 0.000 0.257 171 G HA3 -0.346 3.557 3.960 -0.095 0.000 0.257 171 G C 0.814 175.704 174.900 -0.016 0.000 0.997 171 G CA 0.879 45.960 45.100 -0.031 0.000 0.708 171 G HN 0.690 nan 8.290 nan 0.000 0.520 172 T N -3.561 110.987 114.554 -0.010 0.000 3.037 172 T HA 0.448 4.741 4.350 -0.095 0.000 0.251 172 T C 2.307 177.028 174.700 0.034 0.000 1.079 172 T CA 1.533 63.645 62.100 0.019 0.000 1.067 172 T CB 0.524 69.423 68.868 0.052 0.000 0.948 172 T HN 2.098 nan 8.240 nan 0.000 0.496 173 G N 1.401 110.217 108.800 0.027 0.000 2.175 173 G HA2 -0.172 3.731 3.960 -0.095 0.000 0.244 173 G HA3 -0.172 3.731 3.960 -0.095 0.000 0.244 173 G C -0.076 174.862 174.900 0.064 0.000 0.982 173 G CA -0.074 45.048 45.100 0.037 0.000 0.641 173 G HN 0.604 nan 8.290 nan 0.000 0.527 174 K N 1.057 121.512 120.400 0.092 0.000 2.208 174 K HA 0.767 5.030 4.320 -0.095 0.000 0.247 174 K C 0.107 176.750 176.600 0.072 0.000 0.953 174 K CA 0.116 56.499 56.287 0.161 0.000 0.837 174 K CB 1.845 34.558 32.500 0.354 0.000 1.131 174 K HN 0.499 nan 8.250 nan 0.000 0.431 175 T N -2.450 112.166 114.554 0.103 0.000 2.906 175 T HA 0.700 4.993 4.350 -0.095 0.000 0.295 175 T C -0.517 174.235 174.700 0.087 0.000 1.061 175 T CA -1.060 61.036 62.100 -0.007 0.000 1.000 175 T CB 1.908 70.786 68.868 0.017 0.000 1.103 175 T HN 0.490 nan 8.240 nan 0.000 0.486 176 A N 2.303 125.109 122.820 -0.024 0.000 2.301 176 A HA 0.677 4.940 4.320 -0.095 0.000 0.298 176 A C 0.846 178.536 177.584 0.176 0.000 1.185 176 A CA -0.630 51.532 52.037 0.209 0.000 0.830 176 A CB -0.138 18.971 19.000 0.182 0.000 1.112 176 A HN 1.172 nan 8.150 nan 0.000 0.508 177 T N 0.953 115.622 114.554 0.191 0.000 2.868 177 T HA 0.386 4.679 4.350 -0.095 0.000 0.292 177 T C -1.819 172.911 174.700 0.049 0.000 1.028 177 T CA -1.329 60.832 62.100 0.103 0.000 1.059 177 T CB 0.744 69.667 68.868 0.092 0.000 0.991 177 T HN 0.307 nan 8.240 nan 0.000 0.531 178 P HA -0.136 nan 4.420 nan 0.000 0.216 178 P C 1.607 178.876 177.300 -0.051 0.000 1.150 178 P CA 1.116 64.174 63.100 -0.071 0.000 0.843 178 P CB 0.021 31.697 31.700 -0.039 0.000 0.787 179 Q N -0.515 119.284 119.800 -0.001 0.000 2.096 179 Q HA -0.195 4.088 4.340 -0.095 0.000 0.204 179 Q C 2.329 178.351 176.000 0.037 0.000 0.982 179 Q CA 1.685 57.496 55.803 0.013 0.000 0.850 179 Q CB -0.895 27.857 28.738 0.024 0.000 0.901 179 Q HN 0.412 nan 8.270 nan 0.000 0.422 180 Q N -0.670 119.180 119.800 0.084 0.000 2.119 180 Q HA -0.081 4.202 4.340 -0.095 0.000 0.201 180 Q C 2.057 178.171 176.000 0.191 0.000 0.972 180 Q CA 1.141 57.037 55.803 0.154 0.000 0.847 180 Q CB -0.215 28.686 28.738 0.271 0.000 0.903 180 Q HN 0.436 nan 8.270 nan 0.000 0.433 181 A N 0.996 123.890 122.820 0.123 0.000 1.865 181 A HA -0.308 3.955 4.320 -0.095 0.000 0.217 181 A C 2.065 179.664 177.584 0.024 0.000 1.191 181 A CA 1.863 53.937 52.037 0.062 0.000 0.623 181 A CB -0.765 17.938 19.000 -0.496 0.000 0.826 181 A HN 0.315 nan 8.150 nan 0.000 0.444 182 Q N 0.290 120.048 119.800 -0.070 0.000 2.112 182 Q HA -0.249 4.033 4.340 -0.095 0.000 0.206 182 Q C 1.944 177.972 176.000 0.047 0.000 0.987 182 Q CA 2.596 58.377 55.803 -0.036 0.000 0.858 182 Q CB -0.508 28.206 28.738 -0.039 0.000 0.905 182 Q HN 0.771 nan 8.270 nan 0.000 0.420 183 E N -1.004 119.223 120.200 0.045 0.000 2.070 183 E HA -0.186 4.107 4.350 -0.095 0.000 0.197 183 E C 1.788 178.406 176.600 0.029 0.000 1.004 183 E CA 1.855 58.277 56.400 0.038 0.000 0.805 183 E CB -0.038 29.679 29.700 0.028 0.000 0.744 183 E HN 0.332 nan 8.360 nan 0.000 0.451 184 V N 1.095 121.018 119.914 0.016 0.000 2.323 184 V HA -0.216 3.847 4.120 -0.095 0.000 0.244 184 V C 2.317 178.371 176.094 -0.067 0.000 1.041 184 V CA 1.963 64.184 62.300 -0.131 0.000 1.025 184 V CB -0.809 30.733 31.823 -0.470 0.000 0.656 184 V HN 0.414 nan 8.190 nan 0.000 0.451 185 H N -0.160 118.860 119.070 -0.084 0.000 2.387 185 H HA -0.221 4.278 4.556 -0.095 0.000 0.299 185 H C 2.461 177.798 175.328 0.014 0.000 1.099 185 H CA 1.957 58.001 56.048 -0.008 0.000 1.315 185 H CB 0.216 30.003 29.762 0.042 0.000 1.380 185 H HN 0.554 nan 8.280 nan 0.000 0.513 186 E N 0.880 121.160 120.200 0.134 0.000 2.077 186 E HA -0.155 4.138 4.350 -0.095 0.000 0.193 186 E C 2.050 178.706 176.600 0.093 0.000 0.989 186 E CA 0.752 57.205 56.400 0.089 0.000 0.800 186 E CB 0.273 30.012 29.700 0.066 0.000 0.746 186 E HN 0.177 nan 8.360 nan 0.000 0.452 187 K N 0.314 120.773 120.400 0.098 0.000 2.057 187 K HA -0.126 4.137 4.320 -0.095 0.000 0.206 187 K C 2.187 178.961 176.600 0.290 0.000 1.050 187 K CA 0.595 56.993 56.287 0.186 0.000 0.935 187 K CB -0.428 32.154 32.500 0.138 0.000 0.715 187 K HN 0.153 nan 8.250 nan 0.000 0.439 188 L N 1.019 122.351 121.223 0.182 0.000 1.989 188 L HA -0.123 4.160 4.340 -0.095 0.000 0.211 188 L C 2.539 179.504 176.870 0.158 0.000 1.071 188 L CA 1.619 56.564 54.840 0.174 0.000 0.749 188 L CB -0.748 41.305 42.059 -0.010 0.000 0.890 188 L HN 0.160 nan 8.230 nan 0.000 0.431 189 R N -0.679 119.875 120.500 0.089 0.000 2.096 189 R HA -0.139 4.144 4.340 -0.095 0.000 0.235 189 R C 2.203 178.528 176.300 0.042 0.000 1.127 189 R CA 1.283 57.412 56.100 0.048 0.000 0.968 189 R CB -0.546 29.776 30.300 0.036 0.000 0.861 189 R HN 0.472 nan 8.270 nan 0.000 0.440 190 G N -0.386 108.457 108.800 0.072 0.000 2.408 190 G HA2 -0.305 3.598 3.960 -0.095 0.000 0.217 190 G HA3 -0.305 3.598 3.960 -0.095 0.000 0.217 190 G C 1.148 176.042 174.900 -0.010 0.000 1.150 190 G CA 0.525 45.644 45.100 0.033 0.000 0.776 190 G HN 0.558 nan 8.290 nan 0.000 0.542 191 W N 1.011 122.206 121.300 -0.176 0.000 2.363 191 W HA 0.004 4.608 4.660 -0.093 0.000 0.296 191 W C 2.270 178.640 176.519 -0.247 0.000 1.212 191 W CA 1.111 58.243 57.345 -0.355 0.000 1.260 191 W CB -0.082 29.058 29.460 -0.533 0.000 1.131 191 W HN 0.114 nan 8.180 nan 0.000 0.530 192 L N 0.444 121.745 121.223 0.129 0.000 2.007 192 L HA -0.206 4.077 4.340 -0.095 0.000 0.205 192 L C 2.643 179.380 176.870 -0.221 0.000 1.073 192 L CA 1.822 56.628 54.840 -0.056 0.000 0.744 192 L CB -1.179 40.815 42.059 -0.109 0.000 0.898 192 L HN -0.137 nan 8.230 nan 0.000 0.435 193 K N -0.170 120.134 120.400 -0.160 0.000 2.113 193 K HA -0.252 4.011 4.320 -0.095 0.000 0.208 193 K C 2.288 178.783 176.600 -0.176 0.000 1.047 193 K CA 1.864 58.060 56.287 -0.153 0.000 0.928 193 K CB -0.099 32.341 32.500 -0.099 0.000 0.716 193 K HN 0.204 nan 8.250 nan 0.000 0.446 194 S N -0.046 115.524 115.700 -0.217 0.000 2.453 194 S HA -0.011 4.402 4.470 -0.095 0.000 0.231 194 S C 1.264 175.692 174.600 -0.288 0.000 1.005 194 S CA 0.824 58.882 58.200 -0.237 0.000 0.949 194 S CB -0.099 62.941 63.200 -0.268 0.000 0.774 194 S HN 0.394 nan 8.310 nan 0.000 0.510 195 N N -0.238 118.240 118.700 -0.369 0.000 2.220 195 N HA 0.168 4.850 4.740 -0.095 0.000 0.195 195 N C 0.661 176.018 175.510 -0.255 0.000 1.123 195 N CA 0.553 53.358 53.050 -0.409 0.000 0.874 195 N CB 1.137 39.157 38.487 -0.779 0.000 0.995 195 N HN 0.296 nan 8.380 nan 0.000 0.498 196 V N -0.553 119.224 119.914 -0.230 0.000 4.508 196 V HA 0.254 4.317 4.120 -0.095 0.000 0.169 196 V C 0.353 176.368 176.094 -0.131 0.000 1.084 196 V CA -0.018 62.181 62.300 -0.169 0.000 1.371 196 V CB 0.521 32.165 31.823 -0.299 0.000 1.878 196 V HN 0.184 nan 8.190 nan 0.000 0.506 197 S N -1.011 114.599 115.700 -0.151 0.000 2.596 197 S HA 0.403 4.816 4.470 -0.095 0.000 0.270 197 S C -0.273 174.262 174.600 -0.109 0.000 1.155 197 S CA -0.346 57.791 58.200 -0.104 0.000 0.827 197 S CB 1.820 64.980 63.200 -0.066 0.000 1.130 197 S HN 0.230 nan 8.310 nan 0.000 0.467 198 D N 1.308 121.661 120.400 -0.078 0.000 2.178 198 D HA 0.035 4.618 4.640 -0.095 0.000 0.201 198 D C 2.110 178.376 176.300 -0.057 0.000 0.980 198 D CA 1.874 55.835 54.000 -0.065 0.000 0.842 198 D CB -0.605 40.166 40.800 -0.047 0.000 0.948 198 D HN 0.707 nan 8.370 nan 0.000 0.472 199 A N 0.154 122.945 122.820 -0.049 0.000 1.969 199 A HA -0.085 4.178 4.320 -0.095 0.000 0.218 199 A C 2.415 179.972 177.584 -0.044 0.000 1.169 199 A CA 0.979 52.997 52.037 -0.032 0.000 0.635 199 A CB -0.388 18.603 19.000 -0.015 0.000 0.810 199 A HN 0.155 nan 8.150 nan 0.000 0.445 200 V N -0.693 119.167 119.914 -0.090 0.000 2.374 200 V HA -0.057 4.006 4.120 -0.095 0.000 0.241 200 V C 3.004 178.977 176.094 -0.202 0.000 1.034 200 V CA 1.514 63.725 62.300 -0.150 0.000 1.037 200 V CB -0.983 30.681 31.823 -0.264 0.000 0.682 200 V HN 0.547 nan 8.190 nan 0.000 0.463 201 A N -0.811 121.876 122.820 -0.221 0.000 1.978 201 A HA -0.282 3.980 4.320 -0.095 0.000 0.220 201 A C 2.191 179.721 177.584 -0.090 0.000 1.170 201 A CA 1.962 53.894 52.037 -0.175 0.000 0.636 201 A CB -0.489 18.421 19.000 -0.149 0.000 0.810 201 A HN 0.519 nan 8.150 nan 0.000 0.448 202 Q N 0.230 119.989 119.800 -0.068 0.000 2.230 202 Q HA -0.110 4.173 4.340 -0.095 0.000 0.202 202 Q C 2.121 178.116 176.000 -0.010 0.000 0.963 202 Q CA 1.893 57.678 55.803 -0.029 0.000 0.866 202 Q CB -0.086 28.638 28.738 -0.023 0.000 0.931 202 Q HN 0.761 nan 8.270 nan 0.000 0.452 203 S N -1.466 114.226 115.700 -0.015 0.000 2.492 203 S HA 0.088 4.500 4.470 -0.095 0.000 0.218 203 S C 0.834 175.457 174.600 0.038 0.000 1.016 203 S CA -0.162 58.051 58.200 0.021 0.000 0.916 203 S CB -0.005 63.216 63.200 0.034 0.000 0.791 203 S HN 0.079 nan 8.310 nan 0.000 0.513 204 T N 3.957 118.515 114.554 0.006 0.000 2.799 204 T HA 0.250 4.543 4.350 -0.095 0.000 0.296 204 T C -0.016 174.708 174.700 0.041 0.000 0.947 204 T CA -0.086 62.040 62.100 0.043 0.000 1.141 204 T CB 0.264 69.110 68.868 -0.037 0.000 0.891 204 T HN 0.315 nan 8.240 nan 0.000 0.533 205 R N 3.010 123.538 120.500 0.047 0.000 2.347 205 R HA 0.364 4.647 4.340 -0.095 0.000 0.304 205 R C -0.133 176.169 176.300 0.003 0.000 1.072 205 R CA -0.126 55.983 56.100 0.015 0.000 0.980 205 R CB 0.413 30.692 30.300 -0.035 0.000 0.986 205 R HN 0.599 nan 8.270 nan 0.000 0.448 206 I N 5.911 126.509 120.570 0.045 0.000 2.390 206 I HA 0.292 4.405 4.170 -0.095 0.000 0.283 206 I C 0.346 176.567 176.117 0.174 0.000 1.016 206 I CA -0.665 60.663 61.300 0.045 0.000 1.151 206 I CB 0.880 38.874 38.000 -0.010 0.000 1.293 206 I HN 0.521 nan 8.210 nan 0.000 0.458 207 I N 2.788 123.435 120.570 0.128 0.000 2.577 207 I HA 0.466 4.579 4.170 -0.095 0.000 0.305 207 I C -1.097 175.274 176.117 0.424 0.000 0.986 207 I CA -0.780 60.641 61.300 0.203 0.000 1.189 207 I CB 1.577 39.614 38.000 0.062 0.000 1.355 207 I HN 0.408 nan 8.210 nan 0.000 0.476 208 Y N 3.292 123.780 120.300 0.314 0.000 2.326 208 Y HA 0.590 5.085 4.550 -0.093 0.000 0.337 208 Y C 0.768 176.856 175.900 0.313 0.000 1.023 208 Y CA -0.805 57.541 58.100 0.410 0.000 1.143 208 Y CB 1.761 40.438 38.460 0.363 0.000 1.183 208 Y HN 0.747 nan 8.280 nan 0.000 0.485 209 G N 3.802 112.396 108.800 -0.344 0.000 3.575 209 G HA2 0.309 4.212 3.960 -0.095 0.000 0.273 209 G HA3 0.309 4.212 3.960 -0.095 0.000 0.273 209 G C 0.490 175.052 174.900 -0.563 0.000 1.053 209 G CA 0.162 45.067 45.100 -0.325 0.000 0.803 209 G HN 0.986 nan 8.290 nan 0.000 0.528 210 G N 0.090 108.186 108.800 -1.172 0.000 2.494 210 G HA2 0.359 4.262 3.960 -0.095 0.000 0.270 210 G HA3 0.359 4.262 3.960 -0.095 0.000 0.270 210 G C 0.204 174.906 174.900 -0.330 0.000 1.423 210 G CA -0.140 44.478 45.100 -0.803 0.000 1.055 210 G HN 0.225 nan 8.290 nan 0.000 0.536 211 S N -0.965 114.660 115.700 -0.124 0.000 2.466 211 S HA 0.334 4.747 4.470 -0.095 0.000 0.286 211 S C -0.208 174.407 174.600 0.024 0.000 1.221 211 S CA -0.500 57.676 58.200 -0.040 0.000 1.091 211 S CB -0.460 62.723 63.200 -0.030 0.000 0.956 211 S HN 0.454 nan 8.310 nan 0.000 0.501 212 V N 5.833 125.718 119.914 -0.049 0.000 2.487 212 V HA 0.672 4.735 4.120 -0.095 0.000 0.298 212 V C 0.369 176.384 176.094 -0.133 0.000 1.028 212 V CA -0.700 61.505 62.300 -0.157 0.000 0.860 212 V CB 1.565 33.144 31.823 -0.406 0.000 0.991 212 V HN 0.985 nan 8.190 nan 0.000 0.427 213 T N 0.541 115.020 114.554 -0.124 0.000 2.838 213 T HA 0.576 4.868 4.350 -0.095 0.000 0.292 213 T C 1.243 175.894 174.700 -0.080 0.000 1.113 213 T CA 0.064 62.120 62.100 -0.075 0.000 1.008 213 T CB 1.665 70.511 68.868 -0.038 0.000 1.259 213 T HN 0.719 nan 8.240 nan 0.000 0.520 214 G N 0.034 108.807 108.800 -0.044 0.000 2.475 214 G HA2 -0.018 3.885 3.960 -0.095 0.000 0.220 214 G HA3 -0.018 3.885 3.960 -0.095 0.000 0.220 214 G C 1.567 176.451 174.900 -0.026 0.000 1.125 214 G CA 0.951 46.032 45.100 -0.032 0.000 0.755 214 G HN 1.180 nan 8.290 nan 0.000 0.565 215 A N 0.180 122.987 122.820 -0.023 0.000 2.014 215 A HA 0.144 4.407 4.320 -0.095 0.000 0.218 215 A C 2.452 180.029 177.584 -0.011 0.000 1.163 215 A CA 2.299 54.328 52.037 -0.013 0.000 0.652 215 A CB -0.320 18.674 19.000 -0.009 0.000 0.808 215 A HN 0.524 nan 8.150 nan 0.000 0.449 216 T N -4.175 110.365 114.554 -0.023 0.000 2.985 216 T HA -0.031 4.262 4.350 -0.095 0.000 0.254 216 T C 1.814 176.510 174.700 -0.008 0.000 1.021 216 T CA 0.750 62.843 62.100 -0.012 0.000 0.957 216 T CB -1.152 67.712 68.868 -0.007 0.000 1.047 216 T HN 0.701 nan 8.240 nan 0.000 0.511 217 C N 1.626 120.895 119.300 -0.051 0.000 2.440 217 C HA 0.211 4.614 4.460 -0.095 0.000 0.278 217 C C 2.505 177.604 174.990 0.181 0.000 1.295 217 C CA 0.539 59.535 59.018 -0.037 0.000 1.738 217 C CB -1.286 26.368 27.740 -0.144 0.000 1.987 217 C HN 0.354 nan 8.230 nan 0.000 0.492 218 K N 1.283 121.737 120.400 0.090 0.000 2.026 218 K HA -0.144 4.119 4.320 -0.095 0.000 0.208 218 K C 2.290 178.933 176.600 0.072 0.000 1.048 218 K CA 2.017 58.346 56.287 0.072 0.000 0.929 218 K CB -0.431 32.083 32.500 0.023 0.000 0.713 218 K HN 0.752 nan 8.250 nan 0.000 0.439 219 E N 0.114 120.350 120.200 0.059 0.000 2.106 219 E HA -0.164 4.129 4.350 -0.095 0.000 0.192 219 E C 1.842 178.476 176.600 0.057 0.000 0.984 219 E CA 0.898 57.322 56.400 0.040 0.000 0.806 219 E CB 0.024 29.738 29.700 0.023 0.000 0.750 219 E HN 0.198 nan 8.360 nan 0.000 0.458 220 L N 0.314 121.609 121.223 0.120 0.000 2.056 220 L HA -0.112 4.171 4.340 -0.095 0.000 0.207 220 L C 2.596 179.564 176.870 0.162 0.000 1.078 220 L CA 1.064 55.992 54.840 0.146 0.000 0.749 220 L CB -0.356 41.892 42.059 0.314 0.000 0.901 220 L HN 0.191 nan 8.230 nan 0.000 0.433 221 A N -0.330 122.661 122.820 0.285 0.000 2.070 221 A HA -0.182 4.080 4.320 -0.095 0.000 0.220 221 A C 2.401 179.994 177.584 0.016 0.000 1.159 221 A CA 1.718 53.847 52.037 0.154 0.000 0.656 221 A CB -0.558 18.528 19.000 0.144 0.000 0.800 221 A HN 0.524 nan 8.150 nan 0.000 0.453 222 S N -0.871 114.836 115.700 0.012 0.000 2.562 222 S HA 0.044 4.456 4.470 -0.095 0.000 0.221 222 S C 0.595 175.184 174.600 -0.018 0.000 0.975 222 S CA -0.212 57.978 58.200 -0.018 0.000 0.918 222 S CB -0.151 63.041 63.200 -0.014 0.000 0.772 222 S HN 0.473 nan 8.310 nan 0.000 0.531 223 Q N 2.071 121.856 119.800 -0.024 0.000 2.313 223 Q HA 0.274 4.557 4.340 -0.095 0.000 0.266 223 Q C -1.768 174.216 176.000 -0.027 0.000 0.989 223 Q CA -2.076 53.703 55.803 -0.041 0.000 0.890 223 Q CB 0.540 29.224 28.738 -0.090 0.000 1.200 223 Q HN 0.154 nan 8.270 nan 0.000 0.396 224 P HA -0.169 nan 4.420 nan 0.000 0.217 224 P C 0.111 177.425 177.300 0.024 0.000 1.151 224 P CA 1.495 64.598 63.100 0.006 0.000 0.849 224 P CB 0.387 32.092 31.700 0.009 0.000 0.787 225 D N -1.732 118.685 120.400 0.029 0.000 2.402 225 D HA 0.101 4.684 4.640 -0.095 0.000 0.216 225 D C -0.238 176.144 176.300 0.137 0.000 1.128 225 D CA 0.147 54.201 54.000 0.090 0.000 0.833 225 D CB 0.845 41.720 40.800 0.125 0.000 0.971 225 D HN 0.026 nan 8.370 nan 0.000 0.503 226 V N 2.170 122.084 119.914 0.001 0.000 2.333 226 V HA 0.095 4.158 4.120 -0.095 0.000 0.274 226 V C 0.633 176.746 176.094 0.032 0.000 1.028 226 V CA -0.279 61.984 62.300 -0.061 0.000 0.851 226 V CB 1.770 33.440 31.823 -0.254 0.000 1.000 226 V HN -0.042 nan 8.190 nan 0.000 0.456 227 D N 3.848 124.289 120.400 0.068 0.000 2.363 227 D HA 0.382 4.965 4.640 -0.095 0.000 0.214 227 D C 0.898 177.128 176.300 -0.115 0.000 1.093 227 D CA 0.987 55.032 54.000 0.076 0.000 0.837 227 D CB 1.447 42.292 40.800 0.075 0.000 0.948 227 D HN 0.778 nan 8.370 nan 0.000 0.507 228 G N 0.072 108.642 108.800 -0.384 0.000 2.302 228 G HA2 0.187 4.090 3.960 -0.095 0.000 0.264 228 G HA3 0.187 4.090 3.960 -0.095 0.000 0.264 228 G C -1.802 172.590 174.900 -0.847 0.000 1.335 228 G CA -1.034 43.464 45.100 -1.003 0.000 0.982 228 G HN 0.017 nan 8.290 nan 0.000 0.473 229 F N -0.831 119.098 119.950 -0.035 0.000 2.588 229 F HA 0.737 5.206 4.527 -0.097 0.000 0.310 229 F C -0.351 175.517 175.800 0.112 0.000 1.082 229 F CA -0.870 57.187 58.000 0.094 0.000 0.929 229 F CB 2.223 41.280 39.000 0.095 0.000 1.254 229 F HN 0.449 nan 8.300 nan 0.000 0.455 230 L N 3.588 124.993 121.223 0.303 0.000 2.283 230 L HA 0.659 4.942 4.340 -0.095 0.000 0.281 230 L C -0.997 175.983 176.870 0.182 0.000 1.033 230 L CA -0.510 54.458 54.840 0.213 0.000 0.848 230 L CB 0.729 42.872 42.059 0.139 0.000 1.226 230 L HN 0.390 nan 8.230 nan 0.000 0.429 231 V N 5.327 125.374 119.914 0.221 0.000 2.546 231 V HA 0.605 4.668 4.120 -0.095 0.000 0.284 231 V C 1.014 177.182 176.094 0.124 0.000 1.050 231 V CA 0.193 62.603 62.300 0.182 0.000 0.981 231 V CB 0.817 32.831 31.823 0.319 0.000 0.990 231 V HN 0.852 nan 8.190 nan 0.000 0.474 232 G N 2.883 111.728 108.800 0.076 0.000 3.199 232 G HA2 0.303 4.206 3.960 -0.095 0.000 0.184 232 G HA3 0.303 4.206 3.960 -0.095 0.000 0.184 232 G C 1.363 176.289 174.900 0.043 0.000 1.974 232 G CA 0.426 45.562 45.100 0.059 0.000 0.885 232 G HN 0.913 nan 8.290 nan 0.000 0.575 233 G N 0.656 109.467 108.800 0.019 0.000 2.442 233 G HA2 0.035 3.938 3.960 -0.095 0.000 0.219 233 G HA3 0.035 3.938 3.960 -0.095 0.000 0.219 233 G C 1.942 176.837 174.900 -0.009 0.000 1.141 233 G CA 1.759 46.858 45.100 -0.002 0.000 0.763 233 G HN 0.843 nan 8.290 nan 0.000 0.554 234 A N 1.159 123.992 122.820 0.021 0.000 2.125 234 A HA 0.039 4.302 4.320 -0.095 0.000 0.219 234 A C 2.619 180.251 177.584 0.079 0.000 1.156 234 A CA 2.115 54.182 52.037 0.050 0.000 0.671 234 A CB -0.544 18.499 19.000 0.072 0.000 0.794 234 A HN 0.752 nan 8.150 nan 0.000 0.459 235 S N -0.298 115.410 115.700 0.013 0.000 2.474 235 S HA -0.004 4.409 4.470 -0.095 0.000 0.235 235 S C 1.356 175.734 174.600 -0.369 0.000 0.997 235 S CA 1.143 59.186 58.200 -0.261 0.000 0.949 235 S CB -0.514 62.554 63.200 -0.220 0.000 0.766 235 S HN 0.474 nan 8.310 nan 0.000 0.517 236 L N 0.077 121.139 121.223 -0.269 0.000 2.611 236 L HA 0.368 4.651 4.340 -0.095 0.000 0.229 236 L C 0.581 177.308 176.870 -0.238 0.000 1.137 236 L CA 0.147 54.761 54.840 -0.376 0.000 0.901 236 L CB -0.133 41.747 42.059 -0.299 0.000 1.098 236 L HN 0.139 nan 8.230 nan 0.000 0.456 237 K N -0.572 119.755 120.400 -0.121 0.000 2.395 237 K HA 0.359 4.621 4.320 -0.095 0.000 0.247 237 K C -1.925 174.686 176.600 0.018 0.000 0.973 237 K CA -1.855 54.401 56.287 -0.052 0.000 0.828 237 K CB 1.925 34.410 32.500 -0.026 0.000 1.272 237 K HN -0.426 nan 8.250 nan 0.000 0.439 238 P HA -0.204 nan 4.420 nan 0.000 0.220 238 P C 0.820 178.162 177.300 0.069 0.000 1.144 238 P CA 1.173 64.299 63.100 0.043 0.000 0.800 238 P CB 0.259 31.968 31.700 0.015 0.000 0.772 239 E N -1.451 118.786 120.200 0.062 0.000 2.219 239 E HA -0.234 4.059 4.350 -0.095 0.000 0.198 239 E C 1.612 178.276 176.600 0.106 0.000 0.998 239 E CA 0.644 57.081 56.400 0.061 0.000 0.818 239 E CB -0.501 29.224 29.700 0.043 0.000 0.741 239 E HN 0.134 nan 8.360 nan 0.000 0.477 240 F N 0.443 120.389 119.950 -0.008 0.000 2.161 240 F HA -0.217 4.256 4.527 -0.091 0.000 0.300 240 F C 1.936 177.754 175.800 0.030 0.000 1.089 240 F CA 1.113 59.121 58.000 0.014 0.000 1.282 240 F CB -0.271 38.746 39.000 0.029 0.000 1.010 240 F HN -0.104 nan 8.300 nan 0.000 0.485 241 V N 0.153 120.089 119.914 0.037 0.000 2.343 241 V HA -0.297 3.766 4.120 -0.095 0.000 0.247 241 V C 2.146 178.200 176.094 -0.066 0.000 1.051 241 V CA 2.119 64.395 62.300 -0.040 0.000 1.036 241 V CB -0.739 31.099 31.823 0.026 0.000 0.654 241 V HN 0.238 nan 8.190 nan 0.000 0.451 242 D N 0.205 120.585 120.400 -0.033 0.000 2.149 242 D HA -0.149 4.434 4.640 -0.095 0.000 0.198 242 D C 2.024 178.300 176.300 -0.039 0.000 0.990 242 D CA 1.497 55.480 54.000 -0.028 0.000 0.839 242 D CB -0.155 40.636 40.800 -0.014 0.000 0.948 242 D HN 0.439 nan 8.370 nan 0.000 0.460 243 I N 0.592 121.107 120.570 -0.090 0.000 2.353 243 I HA -0.162 3.951 4.170 -0.095 0.000 0.248 243 I C 2.423 178.534 176.117 -0.009 0.000 1.119 243 I CA 0.417 61.671 61.300 -0.077 0.000 1.417 243 I CB -0.075 37.826 38.000 -0.164 0.000 1.078 243 I HN -0.074 nan 8.210 nan 0.000 0.421 244 I N 1.238 121.681 120.570 -0.212 0.000 2.264 244 I HA -0.307 3.805 4.170 -0.095 0.000 0.248 244 I C 1.545 177.695 176.117 0.054 0.000 1.111 244 I CA 1.385 62.609 61.300 -0.126 0.000 1.382 244 I CB -0.459 37.400 38.000 -0.235 0.000 1.060 244 I HN 0.324 nan 8.210 nan 0.000 0.418 245 N N 0.975 119.684 118.700 0.015 0.000 2.449 245 N HA 0.065 4.748 4.740 -0.095 0.000 0.191 245 N C 1.641 177.157 175.510 0.009 0.000 1.161 245 N CA 0.688 53.745 53.050 0.012 0.000 0.863 245 N CB 0.028 38.511 38.487 -0.007 0.000 0.980 245 N HN 0.289 nan 8.380 nan 0.000 0.458 246 A N 0.991 123.858 122.820 0.078 0.000 1.948 246 A HA -0.151 4.112 4.320 -0.095 0.000 0.220 246 A C 2.006 179.507 177.584 -0.139 0.000 1.177 246 A CA 1.410 53.483 52.037 0.061 0.000 0.636 246 A CB -0.070 19.146 19.000 0.360 0.000 0.815 246 A HN 0.028 nan 8.150 nan 0.000 0.449 247 K N -0.261 119.933 120.400 -0.345 0.000 2.404 247 K HA 0.122 4.385 4.320 -0.095 0.000 0.194 247 K C 0.336 176.819 176.600 -0.195 0.000 1.023 247 K CA 0.156 56.206 56.287 -0.396 0.000 1.094 247 K CB 0.153 32.237 32.500 -0.693 0.000 0.841 247 K HN 0.568 nan 8.250 nan 0.000 0.523 248 Q N 0.000 119.729 119.800 -0.119 0.000 2.315 248 Q HA 0.000 4.283 4.340 -0.095 0.000 0.214 248 Q CA 0.000 55.762 55.803 -0.069 0.000 1.022 248 Q CB 0.000 28.713 28.738 -0.041 0.000 1.108 248 Q HN 0.000 nan 8.270 nan 0.000 0.481