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 3jul_1_A DATA FIRST_RESID -2 DATA SEQUENCE SLXXIYTITL NPAIDRLLFI RGELEKRKTN RVIKTEFDCG GKGLHVSGVL DATA SEQUENCE SKFGIKNEAL GIAGSDNLDK LYAILKEKHI NHDFLVEAGT STRECFVVLS DATA SEQUENCE DDTNGSTXIP EAGFTVSQTN KDNLLKQIAK KVKKEDXVVI AGSPPPHYTL DATA SEQUENCE SDFKELLRTV KATGAFLGCD NSGEYLNLAV EXGVDFIKPN EDEVIAILDE DATA SEQUENCE KTNSLEENIR TLAEKIPYLV VSLGAKGSIC AHNGKLYQVI PPXXXXXXXT DATA SEQUENCE GAGDVFVGAF IAGLAXNXPI TETLKVATGC SASKVXQQXX XXFDLEAAGK DATA SEQUENCE LKNQVSIIQL E 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.574 174.600 -0.043 0.000 1.055 -2 S CA 0.000 58.192 58.200 -0.014 0.000 1.107 -2 S CB 0.000 63.191 63.200 -0.014 0.000 0.593 3 Y N 3.068 123.367 120.300 -0.002 0.000 2.364 3 Y HA 0.597 2.322 4.550 -4.708 0.000 0.340 3 Y C 0.449 176.354 175.900 0.008 0.000 0.975 3 Y CA -0.700 57.396 58.100 -0.006 0.000 1.089 3 Y CB 2.358 40.816 38.460 -0.004 0.000 1.192 3 Y HN 0.485 nan 8.280 nan 0.000 0.454 4 T N 1.383 116.014 114.554 0.128 0.000 2.855 4 T HA 0.792 2.318 4.350 -4.707 0.000 0.281 4 T C -0.677 174.063 174.700 0.067 0.000 1.007 4 T CA -0.695 61.458 62.100 0.089 0.000 1.009 4 T CB 1.187 70.087 68.868 0.054 0.000 0.983 4 T HN 0.493 nan 8.240 nan 0.000 0.455 5 I N 2.424 123.032 120.570 0.063 0.000 2.439 5 I HA 0.268 1.613 4.170 -4.707 0.000 0.283 5 I C -0.247 175.887 176.117 0.028 0.000 1.023 5 I CA -0.762 60.559 61.300 0.035 0.000 1.100 5 I CB 2.157 40.179 38.000 0.037 0.000 1.238 5 I HN 0.729 nan 8.210 nan 0.000 0.445 6 T N 7.006 121.580 114.554 0.033 0.000 3.262 6 T HA 0.326 1.851 4.350 -4.707 0.000 0.374 6 T C 1.553 176.258 174.700 0.009 0.000 1.504 6 T CA -0.402 61.717 62.100 0.033 0.000 1.158 6 T CB 0.334 69.258 68.868 0.095 0.000 1.157 6 T HN 0.418 nan 8.240 nan 0.000 0.644 7 L N 1.148 122.315 121.223 -0.093 0.000 2.081 7 L HA -0.083 1.432 4.340 -4.707 0.000 0.212 7 L C 1.485 178.222 176.870 -0.221 0.000 1.080 7 L CA 1.099 55.816 54.840 -0.205 0.000 0.754 7 L CB -0.157 41.644 42.059 -0.430 0.000 0.893 7 L HN 0.429 nan 8.230 nan 0.000 0.433 8 N N -0.310 118.263 118.700 -0.212 0.000 2.813 8 N HA 0.206 2.121 4.740 -4.707 0.000 0.282 8 N C -2.453 172.949 175.510 -0.181 0.000 1.748 8 N CA -2.079 50.818 53.050 -0.255 0.000 0.860 8 N CB 0.581 38.900 38.487 -0.279 0.000 1.204 8 N HN -0.056 nan 8.380 nan 0.000 0.490 9 P HA 0.241 nan 4.420 nan 0.000 0.270 9 P C -0.846 176.376 177.300 -0.129 0.000 1.227 9 P CA -0.148 62.898 63.100 -0.091 0.000 0.788 9 P CB 1.220 32.881 31.700 -0.064 0.000 0.926 10 A N 0.969 123.715 122.820 -0.124 0.000 2.602 10 A HA 0.714 2.210 4.320 -4.707 0.000 0.290 10 A C -1.225 176.299 177.584 -0.100 0.000 1.114 10 A CA -0.723 51.241 52.037 -0.121 0.000 0.683 10 A CB 1.031 19.952 19.000 -0.131 0.000 1.281 10 A HN 0.420 nan 8.150 nan 0.000 0.416 11 I N 1.548 122.068 120.570 -0.083 0.000 2.410 11 I HA 0.262 1.608 4.170 -4.707 0.000 0.286 11 I C -1.217 174.905 176.117 0.009 0.000 1.009 11 I CA -0.599 60.691 61.300 -0.016 0.000 1.111 11 I CB 1.797 39.791 38.000 -0.010 0.000 1.262 11 I HN 0.491 nan 8.210 nan 0.000 0.443 12 D N 6.347 126.785 120.400 0.062 0.000 2.317 12 D HA 0.166 1.982 4.640 -4.707 0.000 0.252 12 D C 0.094 176.442 176.300 0.079 0.000 1.174 12 D CA 0.022 54.048 54.000 0.043 0.000 0.866 12 D CB 1.050 41.903 40.800 0.090 0.000 1.127 12 D HN 0.312 nan 8.370 nan 0.000 0.467 13 R N 3.636 124.135 120.500 -0.002 0.000 2.247 13 R HA 0.223 1.739 4.340 -4.707 0.000 0.329 13 R C -0.933 175.282 176.300 -0.141 0.000 1.014 13 R CA -0.827 55.215 56.100 -0.098 0.000 0.907 13 R CB 0.187 30.525 30.300 0.063 0.000 1.146 13 R HN 0.174 nan 8.270 nan 0.000 0.499 14 L N 6.017 127.091 121.223 -0.250 0.000 2.361 14 L HA 0.238 1.754 4.340 -4.707 0.000 0.278 14 L C -0.246 176.331 176.870 -0.487 0.000 1.113 14 L CA 0.312 54.918 54.840 -0.391 0.000 0.849 14 L CB 0.915 42.705 42.059 -0.450 0.000 1.155 14 L HN 0.488 nan 8.230 nan 0.000 0.452 15 L N 4.852 125.803 121.223 -0.453 0.000 2.295 15 L HA 0.418 1.934 4.340 -4.707 0.000 0.281 15 L C -0.703 175.952 176.870 -0.359 0.000 1.018 15 L CA -0.380 54.275 54.840 -0.308 0.000 0.841 15 L CB 0.522 42.488 42.059 -0.156 0.000 1.218 15 L HN 0.301 nan 8.230 nan 0.000 0.424 16 F N 4.764 124.694 119.950 -0.033 0.000 2.404 16 F HA 0.478 2.195 4.527 -4.684 0.000 0.358 16 F C 0.665 176.453 175.800 -0.020 0.000 1.120 16 F CA -0.518 57.469 58.000 -0.022 0.000 1.144 16 F CB 0.724 39.711 39.000 -0.021 0.000 1.133 16 F HN 0.309 nan 8.300 nan 0.000 0.495 17 I N 0.082 120.737 120.570 0.142 0.000 3.264 17 I HA 0.690 2.036 4.170 -4.707 0.000 0.309 17 I C -0.594 175.569 176.117 0.077 0.000 1.099 17 I CA -1.486 59.861 61.300 0.079 0.000 0.989 17 I CB 1.944 39.963 38.000 0.030 0.000 1.250 17 I HN 0.304 nan 8.210 nan 0.000 0.478 18 R N 1.366 121.893 120.500 0.046 0.000 2.368 18 R HA 0.547 2.062 4.340 -4.707 0.000 0.302 18 R C 0.354 176.672 176.300 0.028 0.000 1.002 18 R CA 0.333 56.455 56.100 0.036 0.000 0.929 18 R CB 1.283 31.596 30.300 0.023 0.000 1.073 18 R HN 1.071 nan 8.270 nan 0.000 0.464 19 G N 2.408 111.225 108.800 0.029 0.000 2.578 19 G HA2 -0.281 0.855 3.960 -4.707 0.000 0.275 19 G HA3 -0.281 0.855 3.960 -4.707 0.000 0.275 19 G C -0.299 174.615 174.900 0.022 0.000 1.271 19 G CA -0.374 44.739 45.100 0.022 0.000 0.941 19 G HN 0.542 nan 8.290 nan 0.000 0.564 20 E N -0.710 119.499 120.200 0.015 0.000 2.376 20 E HA 0.420 1.945 4.350 -4.707 0.000 0.254 20 E C 0.265 176.869 176.600 0.008 0.000 1.213 20 E CA -0.666 55.741 56.400 0.012 0.000 0.945 20 E CB 1.191 30.896 29.700 0.009 0.000 1.057 20 E HN 0.658 nan 8.360 nan 0.000 0.479 21 L N 2.460 123.685 121.223 0.004 0.000 2.270 21 L HA 0.147 1.663 4.340 -4.707 0.000 0.286 21 L C -0.074 176.794 176.870 -0.003 0.000 1.059 21 L CA -0.273 54.566 54.840 -0.002 0.000 0.839 21 L CB 0.258 42.314 42.059 -0.005 0.000 1.221 21 L HN 0.166 nan 8.230 nan 0.000 0.431 22 E N 3.511 123.709 120.200 -0.003 0.000 2.422 22 E HA -0.008 1.517 4.350 -4.707 0.000 0.260 22 E C 0.008 176.604 176.600 -0.006 0.000 1.108 22 E CA 0.011 56.408 56.400 -0.004 0.000 0.943 22 E CB 0.404 30.101 29.700 -0.004 0.000 0.961 22 E HN 0.590 nan 8.360 nan 0.000 0.443 23 K N 0.532 120.929 120.400 -0.006 0.000 2.832 23 K HA 0.325 1.820 4.320 -4.707 0.000 0.211 23 K C 0.600 177.195 176.600 -0.008 0.000 1.112 23 K CA -0.209 56.074 56.287 -0.007 0.000 1.108 23 K CB 0.697 33.195 32.500 -0.005 0.000 0.899 23 K HN 0.267 nan 8.250 nan 0.000 0.464 24 R N -0.252 120.242 120.500 -0.009 0.000 2.344 24 R HA 0.118 1.633 4.340 -4.707 0.000 0.186 24 R C -0.580 175.714 176.300 -0.010 0.000 0.603 24 R CA -0.235 55.860 56.100 -0.009 0.000 0.827 24 R CB 0.398 30.695 30.300 -0.007 0.000 1.419 24 R HN 0.001 nan 8.270 nan 0.000 0.489 25 K N 0.869 121.263 120.400 -0.010 0.000 2.267 25 K HA 0.435 1.930 4.320 -4.707 0.000 0.236 25 K C -0.032 176.559 176.600 -0.014 0.000 1.030 25 K CA -0.302 55.979 56.287 -0.010 0.000 0.930 25 K CB 1.237 33.733 32.500 -0.007 0.000 1.182 25 K HN -0.222 nan 8.250 nan 0.000 0.474 26 T N 2.007 116.553 114.554 -0.013 0.000 2.767 26 T HA 0.330 1.856 4.350 -4.707 0.000 0.284 26 T C -0.539 174.152 174.700 -0.015 0.000 0.973 26 T CA -0.639 61.451 62.100 -0.017 0.000 0.996 26 T CB 0.149 69.008 68.868 -0.015 0.000 0.927 26 T HN 0.288 nan 8.240 nan 0.000 0.456 27 N N 2.885 121.574 118.700 -0.019 0.000 2.558 27 N HA 0.294 2.210 4.740 -4.707 0.000 0.242 27 N C -0.381 175.119 175.510 -0.016 0.000 0.979 27 N CA -0.714 52.327 53.050 -0.015 0.000 0.931 27 N CB 0.942 39.419 38.487 -0.017 0.000 1.122 27 N HN 0.356 nan 8.380 nan 0.000 0.508 28 R N 0.718 121.214 120.500 -0.008 0.000 2.537 28 R HA 0.239 1.754 4.340 -4.707 0.000 0.280 28 R C -0.314 175.988 176.300 0.003 0.000 1.058 28 R CA -0.366 55.731 56.100 -0.005 0.000 1.057 28 R CB 0.634 30.934 30.300 -0.000 0.000 0.973 28 R HN 0.200 nan 8.270 nan 0.000 0.438 29 V N 5.481 125.395 119.914 0.000 0.000 2.432 29 V HA 0.048 1.344 4.120 -4.707 0.000 0.271 29 V C 1.598 177.714 176.094 0.037 0.000 1.046 29 V CA 0.040 62.349 62.300 0.016 0.000 0.945 29 V CB 1.112 32.931 31.823 -0.008 0.000 0.992 29 V HN 0.743 nan 8.190 nan 0.000 0.471 30 I N 4.016 124.628 120.570 0.069 0.000 2.286 30 I HA -0.016 1.330 4.170 -4.707 0.000 0.245 30 I C 0.954 177.110 176.117 0.066 0.000 1.104 30 I CA 1.071 62.407 61.300 0.061 0.000 1.397 30 I CB -0.049 37.988 38.000 0.063 0.000 1.072 30 I HN 0.707 nan 8.210 nan 0.000 0.417 31 K N -0.555 119.919 120.400 0.123 0.000 2.587 31 K HA 0.471 1.967 4.320 -4.707 0.000 0.276 31 K C -1.150 175.555 176.600 0.174 0.000 0.956 31 K CA -0.781 55.579 56.287 0.122 0.000 0.857 31 K CB 1.579 34.132 32.500 0.088 0.000 1.431 31 K HN -0.328 nan 8.250 nan 0.000 0.420 32 T N 1.220 115.816 114.554 0.071 0.000 2.855 32 T HA 0.398 1.923 4.350 -4.707 0.000 0.281 32 T C -1.194 173.459 174.700 -0.078 0.000 1.007 32 T CA -0.597 61.467 62.100 -0.060 0.000 1.009 32 T CB 1.382 70.145 68.868 -0.175 0.000 0.983 32 T HN 0.587 nan 8.240 nan 0.000 0.455 33 E N 0.932 121.020 120.200 -0.186 0.000 2.314 33 E HA 0.553 2.078 4.350 -4.707 0.000 0.272 33 E C -1.428 174.997 176.600 -0.292 0.000 0.884 33 E CA -0.609 55.735 56.400 -0.093 0.000 0.753 33 E CB 1.636 31.454 29.700 0.198 0.000 1.213 33 E HN 0.391 nan 8.360 nan 0.000 0.432 34 F N 1.225 121.226 119.950 0.084 0.000 2.507 34 F HA 0.516 2.212 4.527 -4.717 0.000 0.327 34 F C 0.137 175.977 175.800 0.067 0.000 1.068 34 F CA -0.470 57.566 58.000 0.060 0.000 0.965 34 F CB 1.728 40.756 39.000 0.047 0.000 1.192 34 F HN 0.327 nan 8.300 nan 0.000 0.476 35 D N -0.167 120.402 120.400 0.281 0.000 2.599 35 D HA 0.376 2.191 4.640 -4.707 0.000 0.252 35 D C -1.296 175.110 176.300 0.177 0.000 1.232 35 D CA -0.506 53.616 54.000 0.203 0.000 0.819 35 D CB 1.597 42.507 40.800 0.182 0.000 1.401 35 D HN 0.664 nan 8.370 nan 0.000 0.429 36 C N 0.740 120.133 119.300 0.155 0.000 2.539 36 C HA 0.999 2.634 4.460 -4.707 0.000 0.392 36 C C 0.900 175.897 174.990 0.012 0.000 1.269 36 C CA -0.341 58.724 59.018 0.078 0.000 2.250 36 C CB 0.061 27.844 27.740 0.072 0.000 2.584 36 C HN 0.481 nan 8.230 nan 0.000 0.589 37 G N 0.640 109.379 108.800 -0.100 0.000 2.511 37 G HA2 0.857 1.993 3.960 -4.707 0.000 0.318 37 G HA3 0.857 1.993 3.960 -4.707 0.000 0.318 37 G C -0.080 174.630 174.900 -0.317 0.000 1.210 37 G CA -0.177 44.789 45.100 -0.224 0.000 0.969 37 G HN 2.385 nan 8.290 nan 0.000 0.484 38 G N -0.114 108.479 108.800 -0.345 0.000 2.906 38 G HA2 -0.078 1.058 3.960 -4.707 0.000 0.686 38 G HA3 -0.078 1.058 3.960 -4.707 0.000 0.686 38 G C 0.504 175.242 174.900 -0.270 0.000 1.170 38 G CA -0.007 44.960 45.100 -0.221 0.000 0.775 38 G HN 0.629 nan 8.290 nan 0.000 0.630 39 K N 1.299 121.652 120.400 -0.078 0.000 2.002 39 K HA -0.113 1.383 4.320 -4.707 0.000 0.209 39 K C 2.860 179.490 176.600 0.050 0.000 1.048 39 K CA 1.868 58.179 56.287 0.041 0.000 0.930 39 K CB -0.638 31.899 32.500 0.061 0.000 0.714 39 K HN 0.887 nan 8.250 nan 0.000 0.438 40 G N 2.341 111.160 108.800 0.031 0.000 2.529 40 G HA2 -0.265 0.870 3.960 -4.707 0.000 0.219 40 G HA3 -0.265 0.870 3.960 -4.707 0.000 0.219 40 G C 1.708 176.642 174.900 0.057 0.000 1.177 40 G CA 0.966 46.099 45.100 0.054 0.000 0.773 40 G HN 0.140 nan 8.290 nan 0.000 0.573 41 L N -0.470 120.767 121.223 0.023 0.000 2.012 41 L HA -0.144 1.372 4.340 -4.707 0.000 0.210 41 L C 2.804 179.727 176.870 0.090 0.000 1.073 41 L CA 1.366 56.232 54.840 0.042 0.000 0.748 41 L CB -0.757 41.304 42.059 0.003 0.000 0.891 41 L HN 0.230 nan 8.230 nan 0.000 0.431 42 H N -0.645 118.476 119.070 0.084 0.000 2.387 42 H HA -0.133 1.596 4.556 -4.712 0.000 0.299 42 H C 2.408 177.784 175.328 0.079 0.000 1.099 42 H CA 1.437 57.532 56.048 0.077 0.000 1.315 42 H CB -0.410 29.384 29.762 0.054 0.000 1.380 42 H HN 0.125 nan 8.280 nan 0.000 0.513 43 V N 0.221 120.253 119.914 0.198 0.000 2.427 43 V HA -0.181 1.114 4.120 -4.707 0.000 0.248 43 V C 2.373 178.540 176.094 0.122 0.000 1.051 43 V CA 1.651 64.033 62.300 0.137 0.000 1.048 43 V CB -0.370 31.521 31.823 0.114 0.000 0.666 43 V HN 0.366 nan 8.190 nan 0.000 0.456 44 S N 0.422 116.191 115.700 0.115 0.000 2.383 44 S HA -0.105 1.540 4.470 -4.707 0.000 0.227 44 S C 2.071 176.754 174.600 0.137 0.000 1.026 44 S CA 1.245 59.504 58.200 0.098 0.000 0.981 44 S CB -0.550 62.699 63.200 0.083 0.000 0.818 44 S HN 0.692 nan 8.310 nan 0.000 0.472 45 G N 1.228 110.133 108.800 0.176 0.000 2.422 45 G HA2 -0.158 0.978 3.960 -4.707 0.000 0.218 45 G HA3 -0.158 0.978 3.960 -4.707 0.000 0.218 45 G C 1.425 176.474 174.900 0.247 0.000 1.146 45 G CA 1.036 46.261 45.100 0.208 0.000 0.769 45 G HN 0.429 nan 8.290 nan 0.000 0.547 46 V N 0.812 120.884 119.914 0.263 0.000 2.323 46 V HA -0.070 1.226 4.120 -4.707 0.000 0.244 46 V C 2.898 179.251 176.094 0.432 0.000 1.041 46 V CA 1.270 63.795 62.300 0.375 0.000 1.025 46 V CB -0.479 31.511 31.823 0.278 0.000 0.656 46 V HN 0.331 nan 8.190 nan 0.000 0.451 47 L N 0.065 121.448 121.223 0.266 0.000 2.013 47 L HA -0.235 1.281 4.340 -4.707 0.000 0.212 47 L C 2.645 179.638 176.870 0.205 0.000 1.073 47 L CA 1.963 56.923 54.840 0.199 0.000 0.753 47 L CB -0.676 41.418 42.059 0.059 0.000 0.890 47 L HN 0.330 nan 8.230 nan 0.000 0.432 48 S N -0.430 115.362 115.700 0.154 0.000 2.382 48 S HA -0.171 1.474 4.470 -4.707 0.000 0.228 48 S C 1.814 176.458 174.600 0.074 0.000 1.027 48 S CA 1.196 59.458 58.200 0.104 0.000 0.991 48 S CB -0.158 63.112 63.200 0.118 0.000 0.823 48 S HN 0.395 nan 8.310 nan 0.000 0.469 49 K N 0.168 120.614 120.400 0.076 0.000 2.283 49 K HA 0.003 1.499 4.320 -4.707 0.000 0.202 49 K C 0.753 177.235 176.600 -0.197 0.000 1.048 49 K CA 0.864 57.096 56.287 -0.091 0.000 0.948 49 K CB -0.212 32.186 32.500 -0.170 0.000 0.742 49 K HN 0.344 nan 8.250 nan 0.000 0.458 50 F N 0.464 120.416 119.950 0.003 0.000 2.732 50 F HA 0.172 1.874 4.527 -4.708 0.000 0.303 50 F C 1.295 177.067 175.800 -0.047 0.000 1.110 50 F CA 0.138 58.123 58.000 -0.023 0.000 1.355 50 F CB 0.335 39.320 39.000 -0.024 0.000 1.081 50 F HN 0.127 nan 8.300 nan 0.000 0.565 51 G N 1.634 110.481 108.800 0.080 0.000 2.283 51 G HA2 -0.326 0.810 3.960 -4.707 0.000 0.280 51 G HA3 -0.326 0.810 3.960 -4.707 0.000 0.280 51 G C 0.136 175.049 174.900 0.021 0.000 1.029 51 G CA 0.060 45.171 45.100 0.019 0.000 0.840 51 G HN 0.367 nan 8.290 nan 0.000 0.505 52 I N -0.160 120.436 120.570 0.043 0.000 2.336 52 I HA 0.334 1.679 4.170 -4.707 0.000 0.292 52 I C 0.568 176.663 176.117 -0.036 0.000 0.991 52 I CA -1.156 60.137 61.300 -0.011 0.000 1.227 52 I CB 1.495 39.477 38.000 -0.030 0.000 1.366 52 I HN -0.017 nan 8.210 nan 0.000 0.466 53 K N 6.008 126.368 120.400 -0.067 0.000 2.382 53 K HA 0.224 1.720 4.320 -4.707 0.000 0.275 53 K C -0.713 175.808 176.600 -0.132 0.000 1.009 53 K CA 0.302 56.535 56.287 -0.089 0.000 0.970 53 K CB 0.395 32.837 32.500 -0.097 0.000 0.934 53 K HN 0.837 nan 8.250 nan 0.000 0.479 54 N N -0.081 118.530 118.700 -0.147 0.000 3.127 54 N HA 0.258 2.174 4.740 -4.707 0.000 0.239 54 N C -1.932 173.453 175.510 -0.208 0.000 1.407 54 N CA -1.036 51.887 53.050 -0.212 0.000 0.891 54 N CB 1.162 39.572 38.487 -0.128 0.000 1.447 54 N HN 0.501 nan 8.380 nan 0.000 0.507 55 E N 0.114 120.149 120.200 -0.274 0.000 2.275 55 E HA 0.650 2.176 4.350 -4.707 0.000 0.270 55 E C -1.560 174.999 176.600 -0.069 0.000 0.882 55 E CA -1.090 55.213 56.400 -0.162 0.000 0.758 55 E CB 1.824 31.427 29.700 -0.161 0.000 1.195 55 E HN 0.790 nan 8.360 nan 0.000 0.419 56 A N 4.963 127.738 122.820 -0.075 0.000 2.301 56 A HA 0.628 2.124 4.320 -4.707 0.000 0.298 56 A C -0.826 176.553 177.584 -0.342 0.000 1.185 56 A CA -0.431 51.516 52.037 -0.150 0.000 0.830 56 A CB 0.358 19.270 19.000 -0.147 0.000 1.112 56 A HN 0.604 nan 8.150 nan 0.000 0.508 57 L N 1.677 122.735 121.223 -0.275 0.000 2.323 57 L HA 0.908 2.423 4.340 -4.707 0.000 0.265 57 L C 0.627 177.349 176.870 -0.247 0.000 1.012 57 L CA -0.332 54.335 54.840 -0.289 0.000 0.820 57 L CB 2.428 44.450 42.059 -0.062 0.000 1.334 57 L HN 1.057 nan 8.230 nan 0.000 0.427 58 G N 0.943 109.719 108.800 -0.040 0.000 2.343 58 G HA2 0.323 1.459 3.960 -4.707 0.000 0.289 58 G HA3 0.323 1.459 3.960 -4.707 0.000 0.289 58 G C -2.142 173.058 174.900 0.499 0.000 1.295 58 G CA -0.795 44.469 45.100 0.273 0.000 0.869 58 G HN 0.289 nan 8.290 nan 0.000 0.522 59 I N 1.484 122.273 120.570 0.366 0.000 2.390 59 I HA 0.662 2.007 4.170 -4.707 0.000 0.283 59 I C 0.679 176.955 176.117 0.265 0.000 1.016 59 I CA -0.315 61.177 61.300 0.321 0.000 1.151 59 I CB 1.453 39.621 38.000 0.281 0.000 1.293 59 I HN 0.897 nan 8.210 nan 0.000 0.458 60 A N 4.161 127.049 122.820 0.113 0.000 2.281 60 A HA 0.898 2.393 4.320 -4.707 0.000 0.329 60 A C 0.341 177.932 177.584 0.011 0.000 1.122 60 A CA -0.494 51.511 52.037 -0.054 0.000 0.850 60 A CB 0.742 19.440 19.000 -0.504 0.000 1.207 60 A HN 0.697 nan 8.150 nan 0.000 0.495 61 G N -0.492 108.272 108.800 -0.060 0.000 2.448 61 G HA2 0.422 1.558 3.960 -4.707 0.000 0.285 61 G HA3 0.422 1.558 3.960 -4.707 0.000 0.285 61 G C 1.002 175.757 174.900 -0.242 0.000 1.176 61 G CA 0.422 45.347 45.100 -0.291 0.000 0.852 61 G HN 1.257 nan 8.290 nan 0.000 0.530 62 S N 0.767 116.324 115.700 -0.238 0.000 2.357 62 S HA -0.129 1.517 4.470 -4.707 0.000 0.221 62 S C 1.488 175.981 174.600 -0.179 0.000 1.031 62 S CA 1.501 59.588 58.200 -0.189 0.000 0.982 62 S CB -0.220 62.891 63.200 -0.148 0.000 0.853 62 S HN 0.492 nan 8.310 nan 0.000 0.458 63 D N 3.171 123.475 120.400 -0.160 0.000 2.271 63 D HA -0.094 1.722 4.640 -4.707 0.000 0.207 63 D C 0.865 177.083 176.300 -0.137 0.000 0.983 63 D CA 1.335 55.257 54.000 -0.129 0.000 0.878 63 D CB -0.418 40.319 40.800 -0.104 0.000 0.920 63 D HN 0.797 nan 8.370 nan 0.000 0.479 64 N N -0.352 118.246 118.700 -0.169 0.000 2.305 64 N HA 0.017 1.933 4.740 -4.707 0.000 0.248 64 N C 1.117 176.469 175.510 -0.264 0.000 1.290 64 N CA -0.280 52.658 53.050 -0.185 0.000 0.873 64 N CB -0.243 38.152 38.487 -0.153 0.000 1.261 64 N HN -0.009 nan 8.380 nan 0.000 0.504 65 L N 1.193 122.219 121.223 -0.328 0.000 2.012 65 L HA -0.093 1.423 4.340 -4.707 0.000 0.210 65 L C 1.217 177.716 176.870 -0.617 0.000 1.073 65 L CA 1.985 56.492 54.840 -0.555 0.000 0.748 65 L CB -0.535 41.176 42.059 -0.580 0.000 0.891 65 L HN 0.034 nan 8.230 nan 0.000 0.431 66 D N -0.572 119.607 120.400 -0.369 0.000 2.133 66 D HA -0.203 1.613 4.640 -4.707 0.000 0.195 66 D C 2.148 178.355 176.300 -0.154 0.000 0.997 66 D CA 1.213 55.086 54.000 -0.211 0.000 0.840 66 D CB -0.022 40.708 40.800 -0.117 0.000 0.947 66 D HN 0.234 nan 8.370 nan 0.000 0.452 67 K N 0.309 120.591 120.400 -0.196 0.000 2.057 67 K HA -0.046 1.449 4.320 -4.707 0.000 0.206 67 K C 1.902 178.403 176.600 -0.165 0.000 1.050 67 K CA 0.195 56.363 56.287 -0.198 0.000 0.935 67 K CB -0.626 31.709 32.500 -0.276 0.000 0.715 67 K HN 0.086 nan 8.250 nan 0.000 0.439 68 L N -0.223 120.881 121.223 -0.199 0.000 2.083 68 L HA -0.130 1.386 4.340 -4.707 0.000 0.209 68 L C 1.715 178.626 176.870 0.068 0.000 1.083 68 L CA 1.754 56.517 54.840 -0.127 0.000 0.752 68 L CB -0.461 41.452 42.059 -0.243 0.000 0.899 68 L HN 0.168 nan 8.230 nan 0.000 0.433 69 Y N -0.127 120.116 120.300 -0.095 0.000 2.293 69 Y HA 0.001 1.728 4.550 -4.705 0.000 0.291 69 Y C 2.617 178.531 175.900 0.023 0.000 1.137 69 Y CA 0.452 58.547 58.100 -0.009 0.000 1.202 69 Y CB -1.452 37.034 38.460 0.044 0.000 0.990 69 Y HN 0.315 nan 8.280 nan 0.000 0.537 70 A N 0.258 123.165 122.820 0.144 0.000 1.898 70 A HA -0.138 1.358 4.320 -4.707 0.000 0.216 70 A C 2.362 179.979 177.584 0.054 0.000 1.181 70 A CA 1.505 53.586 52.037 0.073 0.000 0.620 70 A CB -0.980 18.032 19.000 0.020 0.000 0.819 70 A HN 0.387 nan 8.150 nan 0.000 0.442 71 I N -0.172 120.427 120.570 0.049 0.000 2.142 71 I HA -0.264 1.082 4.170 -4.707 0.000 0.240 71 I C 2.367 178.525 176.117 0.067 0.000 1.078 71 I CA 1.205 62.537 61.300 0.055 0.000 1.343 71 I CB -0.432 37.602 38.000 0.056 0.000 1.046 71 I HN 0.285 nan 8.210 nan 0.000 0.405 72 L N 0.619 121.905 121.223 0.105 0.000 2.079 72 L HA -0.245 1.271 4.340 -4.707 0.000 0.210 72 L C 2.634 179.557 176.870 0.089 0.000 1.081 72 L CA 1.505 56.425 54.840 0.132 0.000 0.752 72 L CB -0.682 41.501 42.059 0.205 0.000 0.896 72 L HN 0.274 nan 8.230 nan 0.000 0.433 73 K N 0.532 120.975 120.400 0.071 0.000 2.057 73 K HA -0.245 1.251 4.320 -4.707 0.000 0.207 73 K C 2.096 178.610 176.600 -0.144 0.000 1.049 73 K CA 1.582 57.871 56.287 0.004 0.000 0.931 73 K CB -0.003 32.514 32.500 0.029 0.000 0.714 73 K HN 0.261 nan 8.250 nan 0.000 0.440 74 E N 0.306 120.436 120.200 -0.117 0.000 2.077 74 E HA -0.163 1.363 4.350 -4.707 0.000 0.193 74 E C 0.863 177.281 176.600 -0.303 0.000 0.989 74 E CA 1.008 57.290 56.400 -0.197 0.000 0.800 74 E CB 0.256 29.921 29.700 -0.058 0.000 0.746 74 E HN 0.095 nan 8.360 nan 0.000 0.452 75 K N 0.448 120.776 120.400 -0.120 0.000 2.476 75 K HA 0.005 1.500 4.320 -4.707 0.000 0.196 75 K C -0.626 176.002 176.600 0.046 0.000 1.025 75 K CA 0.194 56.476 56.287 -0.009 0.000 1.138 75 K CB -0.467 32.087 32.500 0.091 0.000 0.860 75 K HN 0.322 nan 8.250 nan 0.000 0.515 76 H N 0.100 119.208 119.070 0.062 0.000 2.604 76 H HA -0.166 1.567 4.556 -4.706 0.000 0.321 76 H C -0.522 174.836 175.328 0.050 0.000 1.132 76 H CA 0.316 56.390 56.048 0.043 0.000 1.129 76 H CB -1.867 27.908 29.762 0.023 0.000 1.526 76 H HN 0.211 nan 8.280 nan 0.000 0.415 77 I N 1.200 121.852 120.570 0.136 0.000 2.354 77 I HA 0.133 1.478 4.170 -4.707 0.000 0.286 77 I C 0.449 176.635 176.117 0.115 0.000 1.007 77 I CA -0.259 61.120 61.300 0.132 0.000 1.167 77 I CB 1.098 39.194 38.000 0.159 0.000 1.320 77 I HN 0.367 nan 8.210 nan 0.000 0.458 78 N N 5.756 124.471 118.700 0.025 0.000 2.497 78 N HA 0.294 2.210 4.740 -4.707 0.000 0.271 78 N C -0.782 174.683 175.510 -0.075 0.000 1.142 78 N CA -0.259 52.737 53.050 -0.090 0.000 0.965 78 N CB 0.623 39.049 38.487 -0.101 0.000 1.077 78 N HN 0.596 nan 8.380 nan 0.000 0.462 79 H N -1.273 117.734 119.070 -0.104 0.000 3.008 79 H HA 0.446 2.179 4.556 -4.704 0.000 0.354 79 H C -1.665 173.584 175.328 -0.132 0.000 1.252 79 H CA -1.002 54.944 56.048 -0.169 0.000 1.117 79 H CB 1.548 31.208 29.762 -0.170 0.000 1.857 79 H HN 0.270 nan 8.280 nan 0.000 0.547 80 D N 1.255 121.658 120.400 0.004 0.000 2.945 80 D HA 0.180 1.996 4.640 -4.707 0.000 0.340 80 D C -1.164 175.207 176.300 0.117 0.000 1.240 80 D CA -0.366 53.675 54.000 0.068 0.000 0.749 80 D CB -0.235 40.581 40.800 0.025 0.000 1.217 80 D HN 0.303 nan 8.370 nan 0.000 0.514 81 F N 0.567 120.669 119.950 0.255 0.000 2.545 81 F HA 0.218 1.923 4.527 -4.702 0.000 0.348 81 F C 1.019 176.919 175.800 0.166 0.000 1.163 81 F CA 0.195 58.310 58.000 0.193 0.000 1.331 81 F CB 0.600 39.721 39.000 0.201 0.000 1.138 81 F HN 0.041 nan 8.300 nan 0.000 0.602 82 L N 2.639 124.110 121.223 0.412 0.000 2.325 82 L HA 0.551 2.067 4.340 -4.707 0.000 0.279 82 L C -0.799 176.214 176.870 0.238 0.000 1.054 82 L CA -0.903 54.093 54.840 0.260 0.000 0.804 82 L CB 1.510 43.696 42.059 0.211 0.000 1.200 82 L HN 0.188 nan 8.230 nan 0.000 0.436 83 V N 1.634 121.639 119.914 0.152 0.000 2.495 83 V HA 0.292 1.587 4.120 -4.707 0.000 0.298 83 V C -0.417 175.689 176.094 0.020 0.000 1.031 83 V CA -0.675 61.668 62.300 0.072 0.000 0.871 83 V CB 1.831 33.678 31.823 0.040 0.000 0.988 83 V HN 0.634 nan 8.190 nan 0.000 0.432 84 E N 3.374 123.539 120.200 -0.058 0.000 2.081 84 E HA 0.614 2.140 4.350 -4.707 0.000 0.276 84 E C 0.110 176.583 176.600 -0.211 0.000 0.950 84 E CA -0.213 56.103 56.400 -0.140 0.000 0.776 84 E CB 1.254 30.784 29.700 -0.283 0.000 1.094 84 E HN 0.910 nan 8.360 nan 0.000 0.402 85 A N 3.341 126.084 122.820 -0.129 0.000 2.477 85 A HA 0.476 1.971 4.320 -4.707 0.000 0.246 85 A C 1.268 178.767 177.584 -0.142 0.000 1.078 85 A CA 0.458 52.424 52.037 -0.120 0.000 0.770 85 A CB -0.201 18.758 19.000 -0.068 0.000 1.011 85 A HN 1.178 nan 8.150 nan 0.000 0.494 86 G N 0.813 109.532 108.800 -0.135 0.000 2.143 86 G HA2 -0.105 1.031 3.960 -4.707 0.000 0.248 86 G HA3 -0.105 1.031 3.960 -4.707 0.000 0.248 86 G C 0.370 175.174 174.900 -0.160 0.000 0.991 86 G CA 0.909 45.935 45.100 -0.122 0.000 0.689 86 G HN 1.692 nan 8.290 nan 0.000 0.522 87 T N -1.006 113.400 114.554 -0.246 0.000 2.901 87 T HA 0.721 2.246 4.350 -4.707 0.000 0.293 87 T C -0.338 174.195 174.700 -0.279 0.000 1.084 87 T CA 0.500 62.413 62.100 -0.313 0.000 1.008 87 T CB 1.848 70.346 68.868 -0.617 0.000 1.170 87 T HN 0.436 nan 8.240 nan 0.000 0.509 88 S N 1.345 116.938 115.700 -0.178 0.000 2.513 88 S HA 0.546 2.192 4.470 -4.707 0.000 0.299 88 S C -0.377 174.248 174.600 0.042 0.000 1.087 88 S CA -0.626 57.522 58.200 -0.088 0.000 1.012 88 S CB 1.683 64.858 63.200 -0.041 0.000 1.044 88 S HN 0.828 nan 8.310 nan 0.000 0.485 89 T N 4.128 118.698 114.554 0.026 0.000 2.928 89 T HA 0.112 1.637 4.350 -4.707 0.000 0.305 89 T C 0.894 175.617 174.700 0.039 0.000 1.035 89 T CA -0.148 62.008 62.100 0.094 0.000 1.145 89 T CB 0.078 68.915 68.868 -0.050 0.000 0.963 89 T HN 0.617 nan 8.240 nan 0.000 0.545 90 R N 2.716 123.233 120.500 0.029 0.000 2.801 90 R HA 0.252 1.768 4.340 -4.707 0.000 0.273 90 R C -0.459 175.769 176.300 -0.120 0.000 1.080 90 R CA -0.284 55.793 56.100 -0.038 0.000 1.197 90 R CB 0.619 30.876 30.300 -0.071 0.000 1.109 90 R HN 0.605 nan 8.270 nan 0.000 0.535 91 E N 0.044 120.108 120.200 -0.226 0.000 2.256 91 E HA 0.273 1.798 4.350 -4.707 0.000 0.267 91 E C -1.316 174.907 176.600 -0.629 0.000 0.892 91 E CA -0.949 55.206 56.400 -0.407 0.000 0.775 91 E CB 2.299 31.684 29.700 -0.524 0.000 1.207 91 E HN 0.574 nan 8.360 nan 0.000 0.420 92 C N 4.077 123.077 119.300 -0.499 0.000 2.264 92 C HA 0.487 2.122 4.460 -4.707 0.000 0.322 92 C C -0.904 173.854 174.990 -0.386 0.000 1.210 92 C CA -0.765 58.019 59.018 -0.391 0.000 1.539 92 C CB -1.476 26.167 27.740 -0.162 0.000 2.167 92 C HN 0.532 nan 8.230 nan 0.000 0.463 93 F N 5.203 125.143 119.950 -0.016 0.000 2.445 93 F HA 0.398 4.920 4.527 -0.009 0.000 0.359 93 F C 0.512 176.274 175.800 -0.064 0.000 1.101 93 F CA -0.258 57.714 58.000 -0.046 0.000 1.177 93 F CB 0.791 39.765 39.000 -0.042 0.000 1.110 93 F HN 0.287 nan 8.300 nan 0.000 0.522 94 V N 4.999 124.943 119.914 0.051 0.000 2.275 94 V HA 0.208 1.504 4.120 -4.707 0.000 0.272 94 V C -0.206 175.829 176.094 -0.099 0.000 1.028 94 V CA -0.836 61.444 62.300 -0.034 0.000 0.810 94 V CB 1.039 32.816 31.823 -0.076 0.000 1.043 94 V HN 0.486 nan 8.190 nan 0.000 0.453 95 V N 6.799 126.676 119.914 -0.061 0.000 2.381 95 V HA 0.199 1.494 4.120 -4.707 0.000 0.257 95 V C 0.282 176.314 176.094 -0.103 0.000 1.057 95 V CA 0.315 62.560 62.300 -0.091 0.000 1.013 95 V CB 0.739 32.536 31.823 -0.044 0.000 1.069 95 V HN 0.598 nan 8.190 nan 0.000 0.484 96 L N 4.409 125.518 121.223 -0.190 0.000 2.585 96 L HA 0.900 2.415 4.340 -4.707 0.000 0.260 96 L C 0.174 177.073 176.870 0.049 0.000 1.085 96 L CA 0.076 54.852 54.840 -0.106 0.000 0.913 96 L CB 2.089 44.000 42.059 -0.246 0.000 1.638 96 L HN 0.683 nan 8.230 nan 0.000 0.531 97 S N -1.014 114.805 115.700 0.199 0.000 2.639 97 S HA 0.218 1.863 4.470 -4.707 0.000 0.319 97 S C -0.582 174.122 174.600 0.173 0.000 0.991 97 S CA -0.560 57.769 58.200 0.215 0.000 0.858 97 S CB 0.294 63.556 63.200 0.104 0.000 1.068 97 S HN 0.639 nan 8.310 nan 0.000 0.458 98 D N 2.077 122.555 120.400 0.130 0.000 2.178 98 D HA -0.021 1.795 4.640 -4.707 0.000 0.202 98 D C 1.192 177.514 176.300 0.036 0.000 0.974 98 D CA 1.204 55.231 54.000 0.045 0.000 0.841 98 D CB 0.096 40.879 40.800 -0.029 0.000 0.953 98 D HN 0.669 nan 8.370 nan 0.000 0.478 99 D N -0.232 120.192 120.400 0.040 0.000 2.350 99 D HA -0.047 1.769 4.640 -4.707 0.000 0.216 99 D C 1.088 177.406 176.300 0.031 0.000 0.968 99 D CA 0.782 54.799 54.000 0.028 0.000 0.894 99 D CB 0.128 40.943 40.800 0.026 0.000 0.909 99 D HN 0.327 nan 8.370 nan 0.000 0.520 100 T N -1.274 113.306 114.554 0.042 0.000 2.838 100 T HA 0.367 1.893 4.350 -4.707 0.000 0.292 100 T C -0.058 174.668 174.700 0.044 0.000 1.113 100 T CA -0.960 61.162 62.100 0.037 0.000 1.008 100 T CB 1.541 70.429 68.868 0.033 0.000 1.259 100 T HN -0.114 nan 8.240 nan 0.000 0.520 101 N N -0.970 117.752 118.700 0.035 0.000 2.282 101 N HA 0.374 2.289 4.740 -4.707 0.000 0.240 101 N C 0.499 176.027 175.510 0.031 0.000 1.182 101 N CA -0.520 52.553 53.050 0.037 0.000 0.874 101 N CB 0.755 39.260 38.487 0.030 0.000 1.126 101 N HN 0.884 nan 8.380 nan 0.000 0.516 102 G N -0.279 108.538 108.800 0.029 0.000 2.568 102 G HA2 0.644 1.780 3.960 -4.707 0.000 0.293 102 G HA3 0.644 1.780 3.960 -4.707 0.000 0.293 102 G C -0.907 174.003 174.900 0.016 0.000 1.347 102 G CA -0.492 44.620 45.100 0.019 0.000 1.039 102 G HN 0.562 nan 8.290 nan 0.000 0.523 103 S N -1.802 113.901 115.700 0.005 0.000 2.586 103 S HA 0.558 2.204 4.470 -4.707 0.000 0.296 103 S C -0.726 173.870 174.600 -0.007 0.000 1.120 103 S CA -0.638 57.558 58.200 -0.007 0.000 0.927 103 S CB 1.270 64.464 63.200 -0.009 0.000 1.114 103 S HN 0.723 nan 8.310 nan 0.000 0.453 107 P HA 0.305 nan 4.420 nan 0.000 0.284 107 P C -0.450 176.816 177.300 -0.057 0.000 1.253 107 P CA 0.066 63.118 63.100 -0.081 0.000 0.800 107 P CB 1.365 33.025 31.700 -0.067 0.000 0.961 108 E N 1.023 121.160 120.200 -0.105 0.000 2.349 108 E HA 0.266 1.792 4.350 -4.707 0.000 0.262 108 E C 1.263 177.830 176.600 -0.055 0.000 1.088 108 E CA -0.538 55.835 56.400 -0.044 0.000 0.899 108 E CB 0.872 30.543 29.700 -0.049 0.000 1.044 108 E HN 0.436 nan 8.360 nan 0.000 0.420 109 A N 2.479 125.281 122.820 -0.030 0.000 1.969 109 A HA 0.136 1.631 4.320 -4.707 0.000 0.218 109 A C 1.046 178.577 177.584 -0.089 0.000 1.169 109 A CA 1.351 53.357 52.037 -0.051 0.000 0.635 109 A CB -0.692 18.293 19.000 -0.025 0.000 0.810 109 A HN 0.831 nan 8.150 nan 0.000 0.445 110 G N -2.073 106.687 108.800 -0.067 0.000 2.663 110 G HA2 0.179 1.315 3.960 -4.707 0.000 0.686 110 G HA3 0.179 1.315 3.960 -4.707 0.000 0.686 110 G C -0.226 174.637 174.900 -0.061 0.000 1.288 110 G CA -0.434 44.587 45.100 -0.132 0.000 0.836 110 G HN 1.431 nan 8.290 nan 0.000 0.584 111 F N -1.192 118.755 119.950 -0.004 0.000 2.375 111 F HA 0.853 2.551 4.527 -4.715 0.000 0.317 111 F C 0.701 176.534 175.800 0.055 0.000 1.124 111 F CA -0.689 57.325 58.000 0.023 0.000 1.050 111 F CB 0.635 39.641 39.000 0.010 0.000 1.314 111 F HN 0.499 nan 8.300 nan 0.000 0.511 112 T N 2.088 116.876 114.554 0.389 0.000 2.749 112 T HA 0.406 1.931 4.350 -4.707 0.000 0.295 112 T C -0.233 174.714 174.700 0.412 0.000 0.936 112 T CA -0.411 61.871 62.100 0.304 0.000 1.060 112 T CB 0.562 69.572 68.868 0.238 0.000 0.904 112 T HN 0.507 nan 8.240 nan 0.000 0.500 113 V N 4.944 125.048 119.914 0.317 0.000 2.583 113 V HA 0.250 1.546 4.120 -4.707 0.000 0.287 113 V C 0.875 177.106 176.094 0.228 0.000 1.051 113 V CA -0.755 61.752 62.300 0.346 0.000 1.010 113 V CB 1.203 33.210 31.823 0.307 0.000 0.988 113 V HN 1.068 nan 8.190 nan 0.000 0.478 114 S N 3.277 119.091 115.700 0.189 0.000 2.564 114 S HA 0.088 1.734 4.470 -4.707 0.000 0.278 114 S C 0.871 175.531 174.600 0.100 0.000 1.333 114 S CA -0.207 58.062 58.200 0.115 0.000 1.048 114 S CB 1.254 64.503 63.200 0.082 0.000 0.900 114 S HN 0.696 nan 8.310 nan 0.000 0.505 115 Q N 2.619 122.458 119.800 0.065 0.000 2.133 115 Q HA -0.136 1.380 4.340 -4.707 0.000 0.208 115 Q C 1.906 177.936 176.000 0.050 0.000 0.991 115 Q CA 2.673 58.502 55.803 0.044 0.000 0.867 115 Q CB -1.340 27.413 28.738 0.025 0.000 0.911 115 Q HN 0.934 nan 8.270 nan 0.000 0.417 116 T N 0.846 115.432 114.554 0.052 0.000 2.684 116 T HA -0.115 1.410 4.350 -4.707 0.000 0.267 116 T C 1.388 176.129 174.700 0.069 0.000 1.036 116 T CA 1.449 63.579 62.100 0.051 0.000 1.148 116 T CB -0.306 68.588 68.868 0.044 0.000 0.863 116 T HN 0.358 nan 8.240 nan 0.000 0.436 117 N N 0.683 119.439 118.700 0.094 0.000 2.459 117 N HA 0.039 1.955 4.740 -4.707 0.000 0.181 117 N C 1.757 177.350 175.510 0.138 0.000 1.046 117 N CA 0.610 53.732 53.050 0.121 0.000 0.904 117 N CB -0.017 38.563 38.487 0.154 0.000 0.964 117 N HN 0.458 nan 8.380 nan 0.000 0.444 118 K N 0.513 120.991 120.400 0.129 0.000 2.062 118 K HA -0.041 1.455 4.320 -4.707 0.000 0.205 118 K C 0.997 177.654 176.600 0.095 0.000 1.051 118 K CA 0.947 57.317 56.287 0.138 0.000 0.941 118 K CB 0.122 32.659 32.500 0.062 0.000 0.719 118 K HN 0.094 nan 8.250 nan 0.000 0.440 119 D N 0.734 121.172 120.400 0.063 0.000 2.144 119 D HA -0.106 1.710 4.640 -4.707 0.000 0.200 119 D C 1.549 177.878 176.300 0.048 0.000 0.978 119 D CA 0.865 54.891 54.000 0.044 0.000 0.833 119 D CB -0.300 40.518 40.800 0.031 0.000 0.961 119 D HN 0.116 nan 8.370 nan 0.000 0.470 120 N N 0.742 119.478 118.700 0.060 0.000 2.289 120 N HA -0.113 1.803 4.740 -4.707 0.000 0.184 120 N C 1.848 177.394 175.510 0.059 0.000 1.016 120 N CA 0.233 53.317 53.050 0.058 0.000 0.872 120 N CB -0.192 38.336 38.487 0.069 0.000 0.973 120 N HN 0.177 nan 8.380 nan 0.000 0.433 121 L N 1.066 122.336 121.223 0.078 0.000 2.109 121 L HA 0.042 1.557 4.340 -4.707 0.000 0.207 121 L C 1.940 178.834 176.870 0.040 0.000 1.086 121 L CA 1.112 55.995 54.840 0.073 0.000 0.760 121 L CB -0.541 41.588 42.059 0.116 0.000 0.910 121 L HN 0.059 nan 8.230 nan 0.000 0.437 122 L N -0.178 121.070 121.223 0.042 0.000 1.994 122 L HA -0.232 1.283 4.340 -4.707 0.000 0.208 122 L C 2.622 179.490 176.870 -0.003 0.000 1.071 122 L CA 2.029 56.880 54.840 0.017 0.000 0.745 122 L CB -0.825 41.246 42.059 0.019 0.000 0.892 122 L HN 0.358 nan 8.230 nan 0.000 0.431 123 K N 0.058 120.460 120.400 0.003 0.000 2.155 123 K HA -0.220 1.275 4.320 -4.707 0.000 0.203 123 K C 2.046 178.634 176.600 -0.020 0.000 1.052 123 K CA 1.164 57.446 56.287 -0.007 0.000 0.948 123 K CB -0.360 32.141 32.500 0.002 0.000 0.728 123 K HN 0.235 nan 8.250 nan 0.000 0.448 124 Q N 1.243 121.035 119.800 -0.013 0.000 2.077 124 Q HA -0.172 1.344 4.340 -4.707 0.000 0.206 124 Q C 2.068 178.019 176.000 -0.082 0.000 0.989 124 Q CA 2.000 57.786 55.803 -0.028 0.000 0.853 124 Q CB -0.142 28.593 28.738 -0.006 0.000 0.907 124 Q HN 0.474 nan 8.270 nan 0.000 0.418 125 I N 0.056 120.573 120.570 -0.089 0.000 2.252 125 I HA -0.258 1.088 4.170 -4.707 0.000 0.245 125 I C 2.385 178.424 176.117 -0.130 0.000 1.102 125 I CA 0.870 62.083 61.300 -0.145 0.000 1.385 125 I CB -0.403 37.536 38.000 -0.101 0.000 1.064 125 I HN 0.294 nan 8.210 nan 0.000 0.414 126 A N 0.677 123.452 122.820 -0.076 0.000 1.877 126 A HA -0.232 1.263 4.320 -4.707 0.000 0.216 126 A C 2.201 179.750 177.584 -0.059 0.000 1.186 126 A CA 1.749 53.752 52.037 -0.057 0.000 0.620 126 A CB -0.417 18.563 19.000 -0.034 0.000 0.822 126 A HN 0.194 nan 8.150 nan 0.000 0.443 127 K N -0.176 120.192 120.400 -0.054 0.000 2.283 127 K HA -0.019 1.477 4.320 -4.707 0.000 0.202 127 K C 1.830 178.397 176.600 -0.056 0.000 1.048 127 K CA 1.487 57.749 56.287 -0.041 0.000 0.948 127 K CB -0.025 32.460 32.500 -0.025 0.000 0.742 127 K HN 0.576 nan 8.250 nan 0.000 0.458 128 K N -0.674 119.655 120.400 -0.117 0.000 2.240 128 K HA 0.154 1.650 4.320 -4.707 0.000 0.202 128 K C -0.035 176.442 176.600 -0.205 0.000 1.053 128 K CA 0.078 56.267 56.287 -0.164 0.000 0.973 128 K CB 0.480 32.793 32.500 -0.313 0.000 0.924 128 K HN -0.214 nan 8.250 nan 0.000 0.477 129 V N 3.983 123.716 119.914 -0.301 0.000 2.479 129 V HA 0.034 1.330 4.120 -4.707 0.000 0.281 129 V C 0.092 176.159 176.094 -0.045 0.000 1.031 129 V CA 0.056 62.234 62.300 -0.203 0.000 1.038 129 V CB 0.525 32.213 31.823 -0.226 0.000 0.981 129 V HN 0.163 nan 8.190 nan 0.000 0.478 130 K N 3.903 124.321 120.400 0.030 0.000 2.185 130 K HA 0.482 1.978 4.320 -4.707 0.000 0.240 130 K C 0.924 177.555 176.600 0.052 0.000 0.983 130 K CA -0.908 55.402 56.287 0.038 0.000 0.873 130 K CB 1.408 33.939 32.500 0.051 0.000 1.118 130 K HN 0.361 nan 8.250 nan 0.000 0.441 131 K N 1.224 121.650 120.400 0.044 0.000 2.152 131 K HA -0.172 1.323 4.320 -4.707 0.000 0.206 131 K C 1.316 177.957 176.600 0.068 0.000 1.048 131 K CA 1.510 57.829 56.287 0.053 0.000 0.933 131 K CB 0.261 32.786 32.500 0.042 0.000 0.721 131 K HN 0.559 nan 8.250 nan 0.000 0.447 132 E N 1.090 121.325 120.200 0.058 0.000 2.481 132 E HA -0.042 1.483 4.350 -4.707 0.000 0.195 132 E C -0.017 176.617 176.600 0.057 0.000 1.047 132 E CA 0.515 56.945 56.400 0.050 0.000 0.867 132 E CB -0.027 29.692 29.700 0.030 0.000 0.858 132 E HN 0.210 nan 8.360 nan 0.000 0.513 136 V N 5.159 125.186 119.914 0.189 0.000 2.380 136 V HA 0.466 1.761 4.120 -4.707 0.000 0.272 136 V C -0.149 176.035 176.094 0.150 0.000 1.011 136 V CA -0.231 62.184 62.300 0.192 0.000 0.826 136 V CB 1.348 33.276 31.823 0.174 0.000 1.040 136 V HN 0.710 nan 8.190 nan 0.000 0.441 137 I N 4.178 124.833 120.570 0.141 0.000 2.421 137 I HA 0.559 1.905 4.170 -4.707 0.000 0.291 137 I C 0.662 176.857 176.117 0.130 0.000 1.089 137 I CA 0.456 61.827 61.300 0.119 0.000 1.354 137 I CB 0.840 38.918 38.000 0.130 0.000 1.413 137 I HN 0.643 nan 8.210 nan 0.000 0.513 138 A N 5.186 128.061 122.820 0.091 0.000 2.393 138 A HA 0.903 2.399 4.320 -4.707 0.000 0.306 138 A C -0.019 177.576 177.584 0.018 0.000 1.050 138 A CA -0.112 51.972 52.037 0.078 0.000 0.724 138 A CB 1.564 20.630 19.000 0.109 0.000 1.248 138 A HN 1.030 nan 8.150 nan 0.000 0.424 139 G N 0.421 109.217 108.800 -0.006 0.000 2.675 139 G HA2 0.266 1.402 3.960 -4.707 0.000 0.686 139 G HA3 0.266 1.402 3.960 -4.707 0.000 0.686 139 G C -0.125 174.692 174.900 -0.138 0.000 1.215 139 G CA -0.217 44.846 45.100 -0.061 0.000 0.777 139 G HN 1.288 nan 8.290 nan 0.000 0.638 140 S N 1.658 117.244 115.700 -0.190 0.000 2.632 140 S HA 0.704 2.350 4.470 -4.707 0.000 0.267 140 S C -1.690 172.657 174.600 -0.422 0.000 1.276 140 S CA -0.540 57.456 58.200 -0.340 0.000 0.998 140 S CB 0.908 63.934 63.200 -0.290 0.000 0.953 140 S HN 0.661 nan 8.310 nan 0.000 0.547 141 P HA 0.232 nan 4.420 nan 0.000 0.269 141 P C -2.421 174.654 177.300 -0.375 0.000 1.215 141 P CA -1.045 61.693 63.100 -0.605 0.000 0.780 141 P CB -0.195 31.035 31.700 -0.785 0.000 0.898 142 P HA 0.255 nan 4.420 nan 0.000 0.276 142 P C -2.599 174.626 177.300 -0.126 0.000 1.252 142 P CA -1.936 61.023 63.100 -0.235 0.000 0.802 142 P CB -0.802 30.712 31.700 -0.310 0.000 1.035 143 P HA -0.097 nan 4.420 nan 0.000 0.263 143 P C 0.131 177.369 177.300 -0.103 0.000 1.175 143 P CA 1.060 64.042 63.100 -0.196 0.000 0.761 143 P CB -0.477 31.157 31.700 -0.109 0.000 0.794 144 H N -1.226 117.897 119.070 0.088 0.000 3.047 144 H HA -0.249 1.483 4.556 -4.708 0.000 0.263 144 H C -0.262 175.141 175.328 0.126 0.000 1.168 144 H CA 0.594 56.700 56.048 0.097 0.000 1.152 144 H CB -2.247 27.557 29.762 0.069 0.000 1.278 144 H HN 0.553 nan 8.280 nan 0.000 0.339 145 Y N 3.013 123.357 120.300 0.073 0.000 2.676 145 Y HA 0.271 1.998 4.550 -4.706 0.000 0.338 145 Y C 1.056 177.049 175.900 0.155 0.000 1.057 145 Y CA 0.042 58.194 58.100 0.087 0.000 1.314 145 Y CB 0.464 38.928 38.460 0.007 0.000 1.164 145 Y HN 0.264 nan 8.280 nan 0.000 0.509 146 T N 1.623 116.245 114.554 0.112 0.000 2.734 146 T HA 0.042 1.568 4.350 -4.707 0.000 0.314 146 T C 1.374 176.248 174.700 0.290 0.000 1.057 146 T CA -0.369 61.838 62.100 0.178 0.000 1.047 146 T CB 0.775 69.686 68.868 0.072 0.000 0.991 146 T HN 0.774 nan 8.240 nan 0.000 0.540 147 L N 1.097 122.425 121.223 0.174 0.000 2.079 147 L HA -0.084 1.431 4.340 -4.707 0.000 0.210 147 L C 3.228 180.212 176.870 0.190 0.000 1.081 147 L CA 1.597 56.507 54.840 0.118 0.000 0.752 147 L CB -0.890 41.112 42.059 -0.095 0.000 0.896 147 L HN 0.897 nan 8.230 nan 0.000 0.433 148 S N -0.244 115.514 115.700 0.097 0.000 2.356 148 S HA -0.206 1.440 4.470 -4.707 0.000 0.223 148 S C 1.654 176.285 174.600 0.052 0.000 1.032 148 S CA 1.680 59.915 58.200 0.058 0.000 1.005 148 S CB -0.210 63.002 63.200 0.019 0.000 0.867 148 S HN 0.424 nan 8.310 nan 0.000 0.449 149 D N 0.356 120.752 120.400 -0.006 0.000 2.117 149 D HA -0.091 1.725 4.640 -4.707 0.000 0.197 149 D C 1.586 177.943 176.300 0.095 0.000 0.987 149 D CA 0.929 54.828 54.000 -0.168 0.000 0.829 149 D CB -0.583 39.762 40.800 -0.758 0.000 0.961 149 D HN 0.470 nan 8.370 nan 0.000 0.460 150 F N 1.682 121.760 119.950 0.213 0.000 2.161 150 F HA -0.158 1.545 4.527 -4.706 0.000 0.300 150 F C 2.238 178.157 175.800 0.198 0.000 1.089 150 F CA 1.252 59.481 58.000 0.381 0.000 1.282 150 F CB -0.020 39.288 39.000 0.513 0.000 1.010 150 F HN -0.216 nan 8.300 nan 0.000 0.485 151 K N 0.435 120.933 120.400 0.162 0.000 2.009 151 K HA -0.201 1.295 4.320 -4.707 0.000 0.210 151 K C 2.092 178.666 176.600 -0.043 0.000 1.049 151 K CA 2.019 58.319 56.287 0.021 0.000 0.929 151 K CB -0.278 32.255 32.500 0.054 0.000 0.714 151 K HN 0.314 nan 8.250 nan 0.000 0.440 152 E N 0.105 120.299 120.200 -0.010 0.000 2.085 152 E HA -0.234 1.292 4.350 -4.707 0.000 0.194 152 E C 1.925 178.501 176.600 -0.040 0.000 0.994 152 E CA 1.230 57.617 56.400 -0.021 0.000 0.801 152 E CB -0.178 29.517 29.700 -0.010 0.000 0.743 152 E HN 0.150 nan 8.360 nan 0.000 0.453 153 L N 0.936 122.140 121.223 -0.032 0.000 1.971 153 L HA -0.227 1.289 4.340 -4.707 0.000 0.215 153 L C 2.110 178.891 176.870 -0.149 0.000 1.072 153 L CA 1.694 56.503 54.840 -0.051 0.000 0.758 153 L CB -0.684 41.381 42.059 0.010 0.000 0.889 153 L HN 0.081 nan 8.230 nan 0.000 0.433 154 L N -0.288 120.760 121.223 -0.291 0.000 2.012 154 L HA -0.183 1.333 4.340 -4.707 0.000 0.210 154 L C 2.797 179.585 176.870 -0.136 0.000 1.073 154 L CA 1.882 56.565 54.840 -0.263 0.000 0.748 154 L CB -0.864 40.977 42.059 -0.363 0.000 0.891 154 L HN 0.277 nan 8.230 nan 0.000 0.431 155 R N -1.577 118.860 120.500 -0.105 0.000 2.096 155 R HA -0.120 1.395 4.340 -4.707 0.000 0.235 155 R C 2.097 178.367 176.300 -0.050 0.000 1.127 155 R CA 1.677 57.740 56.100 -0.062 0.000 0.968 155 R CB -0.729 29.544 30.300 -0.044 0.000 0.861 155 R HN 0.339 nan 8.270 nan 0.000 0.440 156 T N 0.515 115.038 114.554 -0.051 0.000 2.833 156 T HA -0.083 1.443 4.350 -4.707 0.000 0.269 156 T C 1.917 176.590 174.700 -0.045 0.000 1.054 156 T CA 1.170 63.246 62.100 -0.040 0.000 1.135 156 T CB -0.037 68.812 68.868 -0.033 0.000 0.869 156 T HN 0.008 nan 8.240 nan 0.000 0.466 157 V N 1.032 120.912 119.914 -0.056 0.000 2.323 157 V HA -0.094 1.202 4.120 -4.707 0.000 0.244 157 V C 2.407 178.479 176.094 -0.037 0.000 1.041 157 V CA 1.424 63.695 62.300 -0.050 0.000 1.025 157 V CB -0.416 31.376 31.823 -0.052 0.000 0.656 157 V HN 0.394 nan 8.190 nan 0.000 0.451 158 K N 0.640 121.015 120.400 -0.042 0.000 2.063 158 K HA -0.175 1.321 4.320 -4.707 0.000 0.208 158 K C 2.255 178.844 176.600 -0.019 0.000 1.048 158 K CA 1.590 57.858 56.287 -0.031 0.000 0.928 158 K CB -0.536 31.942 32.500 -0.036 0.000 0.713 158 K HN 0.458 nan 8.250 nan 0.000 0.442 159 A N 0.933 123.739 122.820 -0.022 0.000 2.032 159 A HA -0.198 1.298 4.320 -4.707 0.000 0.221 159 A C 2.145 179.722 177.584 -0.011 0.000 1.165 159 A CA 2.259 54.286 52.037 -0.016 0.000 0.645 159 A CB -0.979 18.010 19.000 -0.018 0.000 0.807 159 A HN 0.524 nan 8.150 nan 0.000 0.453 160 T N -4.517 110.029 114.554 -0.014 0.000 3.100 160 T HA 0.367 1.892 4.350 -4.707 0.000 0.253 160 T C 1.405 176.110 174.700 0.008 0.000 1.118 160 T CA 1.131 63.227 62.100 -0.008 0.000 1.058 160 T CB -0.204 68.651 68.868 -0.021 0.000 0.953 160 T HN 1.754 nan 8.240 nan 0.000 0.515 161 G N 1.008 109.815 108.800 0.011 0.000 2.148 161 G HA2 -0.053 1.082 3.960 -4.707 0.000 0.254 161 G HA3 -0.053 1.082 3.960 -4.707 0.000 0.254 161 G C 0.285 175.215 174.900 0.050 0.000 0.981 161 G CA 0.071 45.187 45.100 0.027 0.000 0.670 161 G HN 1.200 nan 8.290 nan 0.000 0.528 162 A N -0.486 122.366 122.820 0.054 0.000 2.271 162 A HA 0.739 2.234 4.320 -4.707 0.000 0.288 162 A C 0.179 177.844 177.584 0.135 0.000 1.094 162 A CA -0.270 51.829 52.037 0.104 0.000 0.828 162 A CB 0.544 19.607 19.000 0.104 0.000 1.091 162 A HN 1.399 nan 8.150 nan 0.000 0.493 163 F N 0.809 120.788 119.950 0.047 0.000 2.572 163 F HA 0.398 2.100 4.527 -4.708 0.000 0.370 163 F C -0.278 175.563 175.800 0.069 0.000 1.103 163 F CA 0.039 58.075 58.000 0.059 0.000 1.286 163 F CB 0.500 39.515 39.000 0.026 0.000 1.105 163 F HN 0.420 nan 8.300 nan 0.000 0.583 164 L N 7.007 127.926 121.223 -0.507 0.000 2.404 164 L HA 0.687 2.203 4.340 -4.707 0.000 0.272 164 L C -0.598 176.115 176.870 -0.261 0.000 0.980 164 L CA -0.150 54.562 54.840 -0.213 0.000 0.836 164 L CB 1.326 43.317 42.059 -0.114 0.000 1.238 164 L HN 0.677 nan 8.230 nan 0.000 0.408 165 G N 3.346 112.208 108.800 0.102 0.000 2.420 165 G HA2 0.636 1.772 3.960 -4.707 0.000 0.331 165 G HA3 0.636 1.772 3.960 -4.707 0.000 0.331 165 G C -1.426 173.639 174.900 0.275 0.000 1.168 165 G CA -0.429 44.876 45.100 0.343 0.000 0.936 165 G HN 0.717 nan 8.290 nan 0.000 0.479 166 C N 1.036 120.473 119.300 0.228 0.000 2.481 166 C HA 0.508 2.144 4.460 -4.707 0.000 0.324 166 C C -0.846 174.209 174.990 0.107 0.000 1.170 166 C CA -0.809 58.313 59.018 0.174 0.000 1.361 166 C CB 1.477 29.323 27.740 0.176 0.000 1.977 166 C HN 0.779 nan 8.230 nan 0.000 0.459 167 D N 3.227 123.703 120.400 0.126 0.000 2.472 167 D HA 0.403 2.218 4.640 -4.707 0.000 0.234 167 D C -0.180 176.143 176.300 0.039 0.000 1.088 167 D CA 0.319 54.358 54.000 0.066 0.000 0.882 167 D CB 0.255 41.125 40.800 0.117 0.000 1.037 167 D HN 0.585 nan 8.370 nan 0.000 0.520 168 N N 0.844 119.552 118.700 0.013 0.000 3.229 168 N HA 0.556 2.472 4.740 -4.707 0.000 0.315 168 N C -0.928 174.569 175.510 -0.022 0.000 1.520 168 N CA -0.557 52.481 53.050 -0.019 0.000 0.769 168 N CB 1.660 40.138 38.487 -0.016 0.000 1.766 168 N HN 0.437 nan 8.380 nan 0.000 0.618 169 S N -1.981 113.708 115.700 -0.017 0.000 2.688 169 S HA 0.776 2.422 4.470 -4.707 0.000 0.275 169 S C 0.323 174.938 174.600 0.024 0.000 1.175 169 S CA -0.063 58.133 58.200 -0.006 0.000 0.818 169 S CB 1.334 64.523 63.200 -0.020 0.000 1.157 169 S HN 1.016 nan 8.310 nan 0.000 0.482 170 G N 1.178 109.977 108.800 -0.002 0.000 2.578 170 G HA2 -0.240 0.895 3.960 -4.707 0.000 0.275 170 G HA3 -0.240 0.895 3.960 -4.707 0.000 0.275 170 G C 0.384 175.244 174.900 -0.065 0.000 1.271 170 G CA 0.631 45.720 45.100 -0.019 0.000 0.941 170 G HN 0.816 nan 8.290 nan 0.000 0.564 171 E N -0.402 119.703 120.200 -0.158 0.000 2.265 171 E HA -0.063 1.463 4.350 -4.707 0.000 0.196 171 E C 2.188 178.608 176.600 -0.299 0.000 0.996 171 E CA 1.712 57.969 56.400 -0.238 0.000 0.832 171 E CB -0.232 29.280 29.700 -0.313 0.000 0.756 171 E HN 0.618 nan 8.360 nan 0.000 0.491 172 Y N 0.273 120.466 120.300 -0.178 0.000 2.181 172 Y HA -0.174 1.553 4.550 -4.706 0.000 0.288 172 Y C 2.280 178.110 175.900 -0.117 0.000 1.146 172 Y CA 0.850 58.742 58.100 -0.345 0.000 1.164 172 Y CB -0.537 37.503 38.460 -0.701 0.000 0.982 172 Y HN 0.059 nan 8.280 nan 0.000 0.515 173 L N 0.585 121.834 121.223 0.044 0.000 2.017 173 L HA -0.214 1.302 4.340 -4.707 0.000 0.208 173 L C 1.839 178.738 176.870 0.049 0.000 1.073 173 L CA 1.749 56.620 54.840 0.052 0.000 0.745 173 L CB -1.004 41.058 42.059 0.006 0.000 0.894 173 L HN 0.147 nan 8.230 nan 0.000 0.432 174 N N -0.233 118.473 118.700 0.009 0.000 2.036 174 N HA -0.228 1.687 4.740 -4.707 0.000 0.195 174 N C 1.866 177.398 175.510 0.037 0.000 1.037 174 N CA 1.704 54.756 53.050 0.003 0.000 0.855 174 N CB -0.709 37.761 38.487 -0.027 0.000 1.033 174 N HN 0.257 nan 8.380 nan 0.000 0.423 175 L N 1.396 122.654 121.223 0.058 0.000 2.043 175 L HA -0.128 1.388 4.340 -4.707 0.000 0.212 175 L C 2.264 179.237 176.870 0.171 0.000 1.075 175 L CA 1.553 56.466 54.840 0.123 0.000 0.752 175 L CB -1.112 41.068 42.059 0.201 0.000 0.891 175 L HN 0.172 nan 8.230 nan 0.000 0.432 176 A N -1.475 121.494 122.820 0.247 0.000 1.883 176 A HA -0.190 1.306 4.320 -4.707 0.000 0.217 176 A C 2.324 179.958 177.584 0.084 0.000 1.186 176 A CA 2.125 54.282 52.037 0.201 0.000 0.624 176 A CB -1.076 18.065 19.000 0.235 0.000 0.822 176 A HN 0.272 nan 8.150 nan 0.000 0.444 177 V N 0.547 120.497 119.914 0.060 0.000 2.295 177 V HA -0.204 1.092 4.120 -4.707 0.000 0.246 177 V C 1.382 177.489 176.094 0.022 0.000 1.049 177 V CA 1.687 64.002 62.300 0.026 0.000 1.024 177 V CB -0.893 30.937 31.823 0.011 0.000 0.648 177 V HN 0.629 nan 8.190 nan 0.000 0.447 181 V N -1.711 118.194 119.914 -0.015 0.000 2.973 181 V HA 0.595 1.890 4.120 -4.707 0.000 0.314 181 V C 0.722 176.790 176.094 -0.044 0.000 1.066 181 V CA -0.502 61.771 62.300 -0.045 0.000 1.021 181 V CB 1.918 33.729 31.823 -0.021 0.000 1.076 181 V HN 0.224 nan 8.190 nan 0.000 0.462 182 D N 0.313 120.619 120.400 -0.157 0.000 2.277 182 D HA 0.108 1.924 4.640 -4.707 0.000 0.208 182 D C -0.160 176.272 176.300 0.219 0.000 0.962 182 D CA 1.592 55.531 54.000 -0.102 0.000 0.865 182 D CB 0.470 40.879 40.800 -0.652 0.000 0.939 182 D HN 0.555 nan 8.370 nan 0.000 0.510 183 F N 0.908 120.847 119.950 -0.017 0.000 2.619 183 F HA 0.437 2.139 4.527 -4.708 0.000 0.308 183 F C -1.693 174.163 175.800 0.093 0.000 1.097 183 F CA -1.133 56.964 58.000 0.163 0.000 0.953 183 F CB 1.497 40.698 39.000 0.335 0.000 1.287 183 F HN -0.195 nan 8.300 nan 0.000 0.446 184 I N 1.929 121.894 120.570 -1.008 0.000 2.828 184 I HA 0.463 1.809 4.170 -4.707 0.000 0.295 184 I C -2.007 173.527 176.117 -0.972 0.000 1.459 184 I CA -0.940 59.884 61.300 -0.792 0.000 1.015 184 I CB 2.460 40.283 38.000 -0.295 0.000 1.345 184 I HN 0.705 nan 8.210 nan 0.000 0.449 185 K N 5.204 125.242 120.400 -0.603 0.000 2.762 185 K HA 0.491 1.987 4.320 -4.707 0.000 0.180 185 K C -2.690 173.792 176.600 -0.197 0.000 1.067 185 K CA -1.460 54.607 56.287 -0.367 0.000 0.973 185 K CB 1.009 33.388 32.500 -0.201 0.000 1.290 185 K HN 0.501 nan 8.250 nan 0.000 0.604 186 P HA 0.101 nan 4.420 nan 0.000 0.276 186 P C -0.999 176.244 177.300 -0.096 0.000 1.244 186 P CA -0.448 62.587 63.100 -0.108 0.000 0.801 186 P CB 0.833 32.480 31.700 -0.090 0.000 1.006 187 N N -1.004 117.650 118.700 -0.076 0.000 2.447 187 N HA 0.066 1.981 4.740 -4.707 0.000 0.271 187 N C 1.096 176.573 175.510 -0.055 0.000 1.226 187 N CA -0.599 52.409 53.050 -0.069 0.000 0.980 187 N CB 0.163 38.614 38.487 -0.059 0.000 1.206 187 N HN 0.477 nan 8.380 nan 0.000 0.558 188 E N -0.309 119.863 120.200 -0.047 0.000 2.048 188 E HA -0.335 1.191 4.350 -4.707 0.000 0.202 188 E C 0.403 176.984 176.600 -0.032 0.000 1.021 188 E CA 2.177 58.556 56.400 -0.036 0.000 0.825 188 E CB -0.255 29.427 29.700 -0.030 0.000 0.756 188 E HN 0.684 nan 8.360 nan 0.000 0.454 189 D N -0.055 120.327 120.400 -0.031 0.000 2.144 189 D HA -0.149 1.667 4.640 -4.707 0.000 0.199 189 D C 1.743 178.026 176.300 -0.029 0.000 0.984 189 D CA 1.253 55.237 54.000 -0.027 0.000 0.834 189 D CB -0.061 40.724 40.800 -0.025 0.000 0.955 189 D HN 0.328 nan 8.370 nan 0.000 0.465 190 E N -0.013 120.167 120.200 -0.034 0.000 2.150 190 E HA -0.114 1.411 4.350 -4.707 0.000 0.193 190 E C 2.089 178.669 176.600 -0.034 0.000 0.985 190 E CA 0.418 56.797 56.400 -0.035 0.000 0.814 190 E CB 0.119 29.794 29.700 -0.042 0.000 0.752 190 E HN 0.122 nan 8.360 nan 0.000 0.466 191 V N 1.418 121.311 119.914 -0.035 0.000 2.295 191 V HA -0.257 1.039 4.120 -4.707 0.000 0.246 191 V C 2.197 178.276 176.094 -0.024 0.000 1.049 191 V CA 1.529 63.810 62.300 -0.031 0.000 1.024 191 V CB -0.308 31.497 31.823 -0.030 0.000 0.648 191 V HN 0.284 nan 8.190 nan 0.000 0.447 192 I N 0.214 120.770 120.570 -0.023 0.000 2.286 192 I HA -0.238 1.107 4.170 -4.707 0.000 0.248 192 I C 2.617 178.722 176.117 -0.020 0.000 1.115 192 I CA 1.406 62.694 61.300 -0.020 0.000 1.392 192 I CB -0.562 37.428 38.000 -0.018 0.000 1.065 192 I HN 0.307 nan 8.210 nan 0.000 0.418 193 A N 1.241 124.048 122.820 -0.022 0.000 1.873 193 A HA -0.158 1.338 4.320 -4.707 0.000 0.215 193 A C 2.277 179.848 177.584 -0.022 0.000 1.186 193 A CA 1.362 53.386 52.037 -0.023 0.000 0.616 193 A CB -0.799 18.186 19.000 -0.025 0.000 0.823 193 A HN 0.353 nan 8.150 nan 0.000 0.442 194 I N -0.407 120.149 120.570 -0.023 0.000 2.194 194 I HA -0.282 1.064 4.170 -4.707 0.000 0.246 194 I C 2.164 178.271 176.117 -0.017 0.000 1.093 194 I CA 1.316 62.604 61.300 -0.020 0.000 1.355 194 I CB -0.257 37.731 38.000 -0.020 0.000 1.046 194 I HN 0.285 nan 8.210 nan 0.000 0.413 195 L N -0.522 120.691 121.223 -0.016 0.000 2.416 195 L HA 0.025 1.541 4.340 -4.707 0.000 0.216 195 L C 0.579 177.441 176.870 -0.014 0.000 1.098 195 L CA 0.220 55.052 54.840 -0.014 0.000 0.840 195 L CB -0.254 41.797 42.059 -0.013 0.000 0.981 195 L HN 0.253 nan 8.230 nan 0.000 0.462 196 D N 1.198 121.589 120.400 -0.015 0.000 2.699 196 D HA -0.221 1.595 4.640 -4.707 0.000 0.239 196 D C 0.042 176.335 176.300 -0.013 0.000 1.136 196 D CA 0.506 54.497 54.000 -0.015 0.000 0.668 196 D CB -0.454 40.337 40.800 -0.015 0.000 1.060 196 D HN 0.200 nan 8.370 nan 0.000 0.429 197 E N 0.481 120.674 120.200 -0.013 0.000 2.224 197 E HA 0.358 1.884 4.350 -4.707 0.000 0.265 197 E C 0.098 176.691 176.600 -0.011 0.000 0.878 197 E CA -0.558 55.835 56.400 -0.011 0.000 0.759 197 E CB 1.060 30.753 29.700 -0.011 0.000 1.164 197 E HN 0.380 nan 8.360 nan 0.000 0.414 198 K N 1.417 121.810 120.400 -0.010 0.000 2.483 198 K HA 0.113 1.609 4.320 -4.707 0.000 0.206 198 K C 1.011 177.605 176.600 -0.009 0.000 1.086 198 K CA 0.331 56.612 56.287 -0.010 0.000 1.052 198 K CB 1.012 33.506 32.500 -0.010 0.000 0.904 198 K HN 0.448 nan 8.250 nan 0.000 0.557 199 T N -2.517 112.032 114.554 -0.008 0.000 3.001 199 T HA 0.166 1.692 4.350 -4.707 0.000 0.251 199 T C 0.622 175.317 174.700 -0.008 0.000 1.040 199 T CA -0.307 61.788 62.100 -0.008 0.000 0.985 199 T CB 0.069 68.933 68.868 -0.007 0.000 1.011 199 T HN -0.125 nan 8.240 nan 0.000 0.509 200 N N 2.892 121.587 118.700 -0.008 0.000 2.476 200 N HA 0.397 2.313 4.740 -4.707 0.000 0.275 200 N C 0.071 175.576 175.510 -0.008 0.000 1.190 200 N CA -0.200 52.845 53.050 -0.008 0.000 0.977 200 N CB 1.676 40.158 38.487 -0.009 0.000 1.200 200 N HN 0.534 nan 8.380 nan 0.000 0.515 201 S N -0.055 115.640 115.700 -0.008 0.000 2.584 201 S HA 0.036 1.682 4.470 -4.707 0.000 0.270 201 S C 1.393 175.988 174.600 -0.008 0.000 1.346 201 S CA -0.584 57.612 58.200 -0.008 0.000 1.018 201 S CB 0.520 63.716 63.200 -0.007 0.000 0.899 201 S HN 0.527 nan 8.310 nan 0.000 0.542 202 L N 1.080 122.298 121.223 -0.008 0.000 2.083 202 L HA -0.046 1.470 4.340 -4.707 0.000 0.209 202 L C 2.553 179.418 176.870 -0.007 0.000 1.083 202 L CA 1.981 56.816 54.840 -0.009 0.000 0.752 202 L CB -0.968 41.086 42.059 -0.009 0.000 0.899 202 L HN 0.973 nan 8.230 nan 0.000 0.433 203 E N -0.605 119.592 120.200 -0.006 0.000 2.049 203 E HA -0.337 1.189 4.350 -4.707 0.000 0.198 203 E C 2.072 178.667 176.600 -0.009 0.000 1.007 203 E CA 1.703 58.099 56.400 -0.006 0.000 0.809 203 E CB -0.054 29.641 29.700 -0.008 0.000 0.749 203 E HN 0.548 nan 8.360 nan 0.000 0.450 204 E N 0.784 120.979 120.200 -0.010 0.000 2.110 204 E HA -0.167 1.359 4.350 -4.707 0.000 0.193 204 E C 1.480 178.074 176.600 -0.010 0.000 0.988 204 E CA 1.740 58.134 56.400 -0.011 0.000 0.804 204 E CB -0.238 29.456 29.700 -0.010 0.000 0.745 204 E HN 0.287 nan 8.360 nan 0.000 0.458 205 N N -0.531 118.164 118.700 -0.010 0.000 2.104 205 N HA -0.140 1.775 4.740 -4.707 0.000 0.190 205 N C 1.842 177.347 175.510 -0.009 0.000 1.024 205 N CA 1.439 54.483 53.050 -0.010 0.000 0.853 205 N CB -0.152 38.328 38.487 -0.012 0.000 1.008 205 N HN 0.181 nan 8.380 nan 0.000 0.424 206 I N 0.977 121.543 120.570 -0.007 0.000 2.202 206 I HA -0.211 1.134 4.170 -4.707 0.000 0.242 206 I C 2.372 178.489 176.117 0.000 0.000 1.091 206 I CA 1.031 62.330 61.300 -0.001 0.000 1.368 206 I CB -0.135 37.868 38.000 0.005 0.000 1.058 206 I HN 0.075 nan 8.210 nan 0.000 0.410 207 R N 0.020 120.517 120.500 -0.005 0.000 2.091 207 R HA -0.154 1.362 4.340 -4.707 0.000 0.238 207 R C 2.331 178.626 176.300 -0.010 0.000 1.136 207 R CA 2.044 58.138 56.100 -0.010 0.000 0.959 207 R CB -0.729 29.560 30.300 -0.017 0.000 0.856 207 R HN 0.352 nan 8.270 nan 0.000 0.437 208 T N 1.591 116.140 114.554 -0.009 0.000 2.652 208 T HA -0.153 1.373 4.350 -4.707 0.000 0.267 208 T C 1.662 176.358 174.700 -0.007 0.000 1.039 208 T CA 1.207 63.301 62.100 -0.009 0.000 1.153 208 T CB -0.245 68.617 68.868 -0.009 0.000 0.863 208 T HN 0.067 nan 8.240 nan 0.000 0.428 209 L N 1.231 122.450 121.223 -0.005 0.000 2.201 209 L HA 0.172 1.688 4.340 -4.707 0.000 0.212 209 L C 2.473 179.345 176.870 0.003 0.000 1.105 209 L CA 1.270 56.108 54.840 -0.003 0.000 0.775 209 L CB -0.910 41.145 42.059 -0.007 0.000 0.913 209 L HN 0.232 nan 8.230 nan 0.000 0.440 210 A N -1.213 121.611 122.820 0.006 0.000 2.070 210 A HA -0.133 1.362 4.320 -4.707 0.000 0.220 210 A C 2.037 179.621 177.584 0.001 0.000 1.159 210 A CA 1.172 53.216 52.037 0.012 0.000 0.656 210 A CB -0.430 18.576 19.000 0.010 0.000 0.800 210 A HN 0.466 nan 8.150 nan 0.000 0.453 211 E N -0.046 120.150 120.200 -0.005 0.000 2.265 211 E HA -0.140 1.386 4.350 -4.707 0.000 0.196 211 E C 1.603 178.201 176.600 -0.003 0.000 0.996 211 E CA 1.143 57.538 56.400 -0.009 0.000 0.832 211 E CB -0.053 29.641 29.700 -0.009 0.000 0.756 211 E HN 0.691 nan 8.360 nan 0.000 0.491 212 K N -0.535 119.867 120.400 0.004 0.000 2.329 212 K HA 0.138 1.634 4.320 -4.707 0.000 0.198 212 K C 0.149 176.761 176.600 0.020 0.000 1.085 212 K CA -0.013 56.279 56.287 0.008 0.000 0.961 212 K CB 0.687 33.190 32.500 0.005 0.000 0.971 212 K HN -0.080 nan 8.250 nan 0.000 0.502 213 I N 2.753 123.340 120.570 0.029 0.000 2.312 213 I HA 0.114 1.460 4.170 -4.707 0.000 0.290 213 I C -1.824 174.344 176.117 0.086 0.000 1.008 213 I CA -2.303 59.034 61.300 0.061 0.000 1.226 213 I CB 1.575 39.605 38.000 0.050 0.000 1.371 213 I HN -0.031 nan 8.210 nan 0.000 0.468 214 P HA -0.078 nan 4.420 nan 0.000 0.231 214 P C -0.162 177.148 177.300 0.017 0.000 1.168 214 P CA 1.067 64.191 63.100 0.039 0.000 0.779 214 P CB 0.197 31.924 31.700 0.045 0.000 0.844 215 Y N 0.319 120.866 120.300 0.412 0.000 2.658 215 Y HA 0.349 2.074 4.550 -4.707 0.000 0.362 215 Y C 0.092 176.244 175.900 0.421 0.000 1.017 215 Y CA -1.070 57.358 58.100 0.545 0.000 1.134 215 Y CB 0.598 39.505 38.460 0.746 0.000 1.144 215 Y HN -0.200 nan 8.280 nan 0.000 0.655 216 L N 2.700 124.122 121.223 0.331 0.000 2.276 216 L HA 0.692 2.208 4.340 -4.707 0.000 0.286 216 L C -0.863 176.092 176.870 0.142 0.000 1.061 216 L CA -0.520 54.409 54.840 0.148 0.000 0.807 216 L CB 0.836 42.947 42.059 0.087 0.000 1.177 216 L HN 0.160 nan 8.230 nan 0.000 0.429 217 V N 6.144 126.065 119.914 0.011 0.000 2.482 217 V HA 0.454 1.750 4.120 -4.707 0.000 0.295 217 V C -0.570 175.480 176.094 -0.073 0.000 1.026 217 V CA -0.685 61.629 62.300 0.023 0.000 0.856 217 V CB 1.940 33.799 31.823 0.060 0.000 1.001 217 V HN 0.495 nan 8.190 nan 0.000 0.424 218 V N 4.262 124.149 119.914 -0.044 0.000 2.370 218 V HA 0.471 1.767 4.120 -4.707 0.000 0.283 218 V C 0.449 176.485 176.094 -0.097 0.000 1.023 218 V CA -0.481 61.775 62.300 -0.073 0.000 0.857 218 V CB 2.054 33.853 31.823 -0.040 0.000 0.985 218 V HN 0.981 nan 8.190 nan 0.000 0.443 219 S N 5.590 121.210 115.700 -0.135 0.000 2.537 219 S HA 0.581 2.227 4.470 -4.707 0.000 0.275 219 S C -0.037 174.505 174.600 -0.097 0.000 1.272 219 S CA -0.617 57.488 58.200 -0.157 0.000 1.050 219 S CB 0.856 63.941 63.200 -0.191 0.000 0.961 219 S HN 0.575 nan 8.310 nan 0.000 0.496 220 L N 2.909 124.083 121.223 -0.082 0.000 3.110 220 L HA 0.392 1.907 4.340 -4.707 0.000 0.266 220 L C 1.448 178.290 176.870 -0.047 0.000 1.257 220 L CA -0.078 54.731 54.840 -0.052 0.000 1.038 220 L CB -0.905 41.135 42.059 -0.032 0.000 1.395 220 L HN 1.207 nan 8.230 nan 0.000 0.566 221 G N 1.201 109.964 108.800 -0.062 0.000 2.550 221 G HA2 -0.419 0.717 3.960 -4.707 0.000 0.277 221 G HA3 -0.419 0.717 3.960 -4.707 0.000 0.277 221 G C 0.950 175.827 174.900 -0.039 0.000 1.190 221 G CA 0.415 45.486 45.100 -0.049 0.000 0.971 221 G HN 0.311 nan 8.290 nan 0.000 0.559 222 A N -0.304 122.502 122.820 -0.024 0.000 1.940 222 A HA -0.023 1.473 4.320 -4.707 0.000 0.219 222 A C 2.219 179.798 177.584 -0.008 0.000 1.176 222 A CA 2.565 54.595 52.037 -0.012 0.000 0.631 222 A CB -0.535 18.462 19.000 -0.006 0.000 0.814 222 A HN 0.765 nan 8.150 nan 0.000 0.446 223 K N -1.194 119.200 120.400 -0.010 0.000 2.281 223 K HA 0.145 1.641 4.320 -4.707 0.000 0.203 223 K C 1.262 177.862 176.600 0.000 0.000 1.046 223 K CA 0.515 56.801 56.287 -0.002 0.000 0.938 223 K CB -0.259 32.238 32.500 -0.004 0.000 0.737 223 K HN 0.706 nan 8.250 nan 0.000 0.458 224 G N -0.419 108.372 108.800 -0.014 0.000 2.456 224 G HA2 -0.146 0.989 3.960 -4.707 0.000 0.204 224 G HA3 -0.146 0.989 3.960 -4.707 0.000 0.204 224 G C -0.779 174.094 174.900 -0.044 0.000 1.193 224 G CA -0.349 44.742 45.100 -0.014 0.000 1.220 224 G HN 0.152 nan 8.290 nan 0.000 0.565 225 S N -1.094 114.597 115.700 -0.015 0.000 2.625 225 S HA 0.766 2.411 4.470 -4.707 0.000 0.271 225 S C -1.097 173.527 174.600 0.040 0.000 1.161 225 S CA -0.441 57.743 58.200 -0.027 0.000 0.820 225 S CB 1.746 64.891 63.200 -0.092 0.000 1.137 225 S HN 0.865 nan 8.310 nan 0.000 0.470 226 I N 1.389 121.985 120.570 0.043 0.000 2.478 226 I HA 0.434 1.780 4.170 -4.707 0.000 0.287 226 I C -0.819 175.372 176.117 0.124 0.000 1.042 226 I CA -0.489 60.864 61.300 0.089 0.000 1.067 226 I CB 1.600 39.632 38.000 0.053 0.000 1.233 226 I HN 0.625 nan 8.210 nan 0.000 0.431 227 C N 6.213 125.644 119.300 0.219 0.000 2.417 227 C HA 0.906 2.542 4.460 -4.707 0.000 0.324 227 C C 0.200 175.385 174.990 0.325 0.000 1.240 227 C CA -0.092 59.096 59.018 0.282 0.000 1.632 227 C CB 0.607 28.571 27.740 0.372 0.000 2.241 227 C HN 0.862 nan 8.230 nan 0.000 0.499 228 A N 5.249 128.227 122.820 0.264 0.000 2.337 228 A HA 0.863 2.359 4.320 -4.707 0.000 0.329 228 A C -0.712 177.052 177.584 0.300 0.000 1.146 228 A CA -0.145 52.020 52.037 0.213 0.000 0.800 228 A CB 0.688 19.751 19.000 0.105 0.000 1.220 228 A HN 1.175 nan 8.150 nan 0.000 0.472 229 H N 2.690 121.844 119.070 0.139 0.000 3.139 229 H HA 0.132 1.864 4.556 -4.707 0.000 0.325 229 H C -0.290 175.065 175.328 0.045 0.000 1.146 229 H CA -0.242 55.842 56.048 0.059 0.000 1.351 229 H CB 0.997 30.824 29.762 0.109 0.000 2.005 229 H HN 0.912 nan 8.280 nan 0.000 0.517 230 N N 2.547 120.782 118.700 -0.775 0.000 2.708 230 N HA -0.209 1.707 4.740 -4.707 0.000 0.249 230 N C 0.981 176.370 175.510 -0.203 0.000 1.097 230 N CA 2.193 54.936 53.050 -0.512 0.000 0.710 230 N CB -1.202 36.970 38.487 -0.525 0.000 1.032 230 N HN 1.161 nan 8.380 nan 0.000 0.551 231 G N -1.505 107.207 108.800 -0.147 0.000 2.199 231 G HA2 -0.309 0.826 3.960 -4.707 0.000 0.254 231 G HA3 -0.309 0.826 3.960 -4.707 0.000 0.254 231 G C 0.001 174.845 174.900 -0.093 0.000 0.982 231 G CA 0.868 45.912 45.100 -0.093 0.000 0.632 231 G HN 0.551 nan 8.290 nan 0.000 0.529 232 K N -0.488 119.851 120.400 -0.101 0.000 2.123 232 K HA 0.778 2.274 4.320 -4.707 0.000 0.248 232 K C -1.052 175.383 176.600 -0.275 0.000 0.969 232 K CA -0.944 55.207 56.287 -0.227 0.000 0.882 232 K CB 2.338 34.651 32.500 -0.312 0.000 1.080 232 K HN 0.098 nan 8.250 nan 0.000 0.441 233 L N 2.217 123.182 121.223 -0.429 0.000 2.381 233 L HA 0.401 1.916 4.340 -4.707 0.000 0.274 233 L C -1.777 174.859 176.870 -0.389 0.000 0.988 233 L CA -0.459 54.227 54.840 -0.257 0.000 0.824 233 L CB 1.066 43.056 42.059 -0.115 0.000 1.263 233 L HN 0.474 nan 8.230 nan 0.000 0.410 234 Y N 2.522 122.873 120.300 0.084 0.000 2.409 234 Y HA 0.496 2.221 4.550 -4.707 0.000 0.343 234 Y C -0.128 175.819 175.900 0.078 0.000 0.973 234 Y CA -0.623 57.528 58.100 0.085 0.000 1.064 234 Y CB 1.774 40.301 38.460 0.113 0.000 1.207 234 Y HN 0.470 nan 8.280 nan 0.000 0.452 235 Q N 2.896 122.822 119.800 0.210 0.000 2.331 235 Q HA 0.500 2.015 4.340 -4.707 0.000 0.257 235 Q C -1.528 174.559 176.000 0.146 0.000 0.957 235 Q CA -0.565 55.321 55.803 0.138 0.000 0.923 235 Q CB 1.005 29.797 28.738 0.090 0.000 1.212 235 Q HN 0.626 nan 8.270 nan 0.000 0.443 236 V N 6.081 126.075 119.914 0.133 0.000 2.350 236 V HA 0.335 1.631 4.120 -4.707 0.000 0.276 236 V C -0.369 175.778 176.094 0.089 0.000 1.028 236 V CA -0.595 61.781 62.300 0.126 0.000 0.860 236 V CB 0.968 32.886 31.823 0.160 0.000 0.990 236 V HN 0.641 nan 8.190 nan 0.000 0.453 237 I N 8.586 129.205 120.570 0.081 0.000 2.362 237 I HA 0.485 1.830 4.170 -4.707 0.000 0.289 237 I C -2.077 174.078 176.117 0.064 0.000 0.994 237 I CA -2.200 59.137 61.300 0.061 0.000 1.158 237 I CB 2.032 40.064 38.000 0.053 0.000 1.315 237 I HN 0.435 nan 8.210 nan 0.000 0.451 238 P HA 0.334 nan 4.420 nan 0.000 0.276 238 P C -2.524 174.805 177.300 0.049 0.000 1.244 238 P CA -1.252 61.885 63.100 0.061 0.000 0.801 238 P CB 0.038 31.772 31.700 0.057 0.000 1.006 248 G N 0.757 109.522 108.800 -0.058 0.000 2.205 248 G HA2 -0.196 0.939 3.960 -4.707 0.000 0.261 248 G HA3 -0.196 0.939 3.960 -4.707 0.000 0.261 248 G C 1.259 176.092 174.900 -0.110 0.000 0.980 248 G CA 0.870 45.888 45.100 -0.138 0.000 0.632 248 G HN 1.495 nan 8.290 nan 0.000 0.533 249 A N 0.310 123.096 122.820 -0.057 0.000 1.969 249 A HA 0.363 1.858 4.320 -4.707 0.000 0.218 249 A C 2.713 180.308 177.584 0.017 0.000 1.169 249 A CA 2.200 54.219 52.037 -0.030 0.000 0.635 249 A CB -0.859 18.135 19.000 -0.010 0.000 0.810 249 A HN 1.571 nan 8.150 nan 0.000 0.445 250 G N -0.215 108.593 108.800 0.014 0.000 2.403 250 G HA2 -0.148 0.987 3.960 -4.707 0.000 0.216 250 G HA3 -0.148 0.987 3.960 -4.707 0.000 0.216 250 G C 1.042 176.014 174.900 0.119 0.000 1.154 250 G CA 1.108 46.240 45.100 0.053 0.000 0.784 250 G HN 0.459 nan 8.290 nan 0.000 0.538 251 D N 0.376 120.819 120.400 0.071 0.000 2.117 251 D HA -0.069 1.746 4.640 -4.707 0.000 0.198 251 D C 2.658 178.995 176.300 0.063 0.000 0.982 251 D CA 0.432 54.492 54.000 0.100 0.000 0.828 251 D CB -0.510 40.365 40.800 0.125 0.000 0.967 251 D HN 0.167 nan 8.370 nan 0.000 0.464 252 V N 0.658 120.548 119.914 -0.040 0.000 2.427 252 V HA -0.206 1.090 4.120 -4.707 0.000 0.248 252 V C 2.053 178.128 176.094 -0.033 0.000 1.051 252 V CA 1.084 63.287 62.300 -0.162 0.000 1.048 252 V CB -0.456 31.109 31.823 -0.430 0.000 0.666 252 V HN 0.080 nan 8.190 nan 0.000 0.456 253 F N 0.353 120.271 119.950 -0.055 0.000 2.102 253 F HA -0.198 1.504 4.527 -4.708 0.000 0.298 253 F C 2.206 178.045 175.800 0.064 0.000 1.105 253 F CA 2.070 60.079 58.000 0.015 0.000 1.239 253 F CB -0.295 38.721 39.000 0.026 0.000 0.991 253 F HN -0.028 nan 8.300 nan 0.000 0.474 254 V N 0.520 120.601 119.914 0.279 0.000 2.233 254 V HA -0.299 0.997 4.120 -4.707 0.000 0.247 254 V C 2.789 178.902 176.094 0.032 0.000 1.050 254 V CA 2.103 64.528 62.300 0.208 0.000 1.010 254 V CB -1.751 30.233 31.823 0.269 0.000 0.637 254 V HN 0.555 nan 8.190 nan 0.000 0.444 255 G N -0.461 108.359 108.800 0.033 0.000 2.476 255 G HA2 -0.290 0.846 3.960 -4.707 0.000 0.218 255 G HA3 -0.290 0.846 3.960 -4.707 0.000 0.218 255 G C 1.772 176.603 174.900 -0.115 0.000 1.164 255 G CA 1.397 46.494 45.100 -0.005 0.000 0.768 255 G HN 0.656 nan 8.290 nan 0.000 0.560 256 A N 0.233 122.975 122.820 -0.130 0.000 1.877 256 A HA 0.058 1.553 4.320 -4.707 0.000 0.216 256 A C 2.213 179.538 177.584 -0.432 0.000 1.186 256 A CA 1.669 53.539 52.037 -0.278 0.000 0.620 256 A CB -0.610 18.308 19.000 -0.137 0.000 0.822 256 A HN 0.412 nan 8.150 nan 0.000 0.443 257 F N 0.842 120.448 119.950 -0.573 0.000 2.069 257 F HA -0.215 1.488 4.527 -4.707 0.000 0.298 257 F C 2.032 177.486 175.800 -0.576 0.000 1.113 257 F CA 1.784 59.420 58.000 -0.606 0.000 1.214 257 F CB -0.092 38.526 39.000 -0.637 0.000 0.978 257 F HN 0.147 nan 8.300 nan 0.000 0.474 258 I N 0.766 121.127 120.570 -0.349 0.000 2.208 258 I HA -0.310 1.035 4.170 -4.707 0.000 0.245 258 I C 2.762 178.564 176.117 -0.525 0.000 1.097 258 I CA 1.496 62.526 61.300 -0.450 0.000 1.363 258 I CB -2.172 35.666 38.000 -0.269 0.000 1.051 258 I HN 0.271 nan 8.210 nan 0.000 0.413 259 A N 1.083 123.587 122.820 -0.525 0.000 1.883 259 A HA -0.157 1.339 4.320 -4.707 0.000 0.217 259 A C 2.548 179.775 177.584 -0.595 0.000 1.186 259 A CA 2.124 53.795 52.037 -0.611 0.000 0.624 259 A CB -1.436 16.925 19.000 -1.065 0.000 0.822 259 A HN 0.427 nan 8.150 nan 0.000 0.444 260 G N -0.349 108.063 108.800 -0.645 0.000 2.491 260 G HA2 -0.182 0.954 3.960 -4.707 0.000 0.218 260 G HA3 -0.182 0.954 3.960 -4.707 0.000 0.218 260 G C 1.406 175.976 174.900 -0.550 0.000 1.180 260 G CA 1.323 46.087 45.100 -0.560 0.000 0.774 260 G HN 0.360 nan 8.290 nan 0.000 0.562 261 L N 1.448 122.242 121.223 -0.714 0.000 2.083 261 L HA 0.209 1.725 4.340 -4.707 0.000 0.209 261 L C 2.488 179.051 176.870 -0.511 0.000 1.083 261 L CA 0.840 55.266 54.840 -0.689 0.000 0.752 261 L CB -0.972 40.507 42.059 -0.967 0.000 0.899 261 L HN 0.335 nan 8.230 nan 0.000 0.433 267 I N 1.151 121.642 120.570 -0.132 0.000 2.179 267 I HA -0.195 1.150 4.170 -4.707 0.000 0.242 267 I C 1.962 177.950 176.117 -0.215 0.000 1.088 267 I CA 2.796 63.987 61.300 -0.183 0.000 1.357 267 I CB -0.374 37.559 38.000 -0.112 0.000 1.051 267 I HN 0.674 nan 8.210 nan 0.000 0.409 268 T N -2.168 112.225 114.554 -0.268 0.000 2.759 268 T HA -0.254 1.272 4.350 -4.707 0.000 0.269 268 T C 1.878 176.487 174.700 -0.151 0.000 1.042 268 T CA 1.735 63.659 62.100 -0.295 0.000 1.140 268 T CB -0.705 68.017 68.868 -0.244 0.000 0.864 268 T HN 0.561 nan 8.240 nan 0.000 0.455 269 E N 0.697 120.819 120.200 -0.130 0.000 2.047 269 E HA -0.105 1.421 4.350 -4.707 0.000 0.191 269 E C 2.345 178.866 176.600 -0.131 0.000 0.987 269 E CA 1.413 57.751 56.400 -0.103 0.000 0.799 269 E CB -0.309 29.333 29.700 -0.097 0.000 0.752 269 E HN 0.508 nan 8.360 nan 0.000 0.449 270 T N 1.115 115.548 114.554 -0.202 0.000 2.720 270 T HA -0.163 1.363 4.350 -4.707 0.000 0.268 270 T C 1.775 176.360 174.700 -0.191 0.000 1.037 270 T CA 1.107 63.030 62.100 -0.296 0.000 1.144 270 T CB -0.180 68.374 68.868 -0.523 0.000 0.864 270 T HN 0.143 nan 8.240 nan 0.000 0.444 271 L N 0.331 121.512 121.223 -0.071 0.000 2.083 271 L HA -0.087 1.429 4.340 -4.707 0.000 0.209 271 L C 2.644 179.555 176.870 0.069 0.000 1.083 271 L CA 1.296 56.185 54.840 0.081 0.000 0.752 271 L CB -0.396 41.735 42.059 0.120 0.000 0.899 271 L HN 0.217 nan 8.230 nan 0.000 0.433 272 K N -0.567 119.842 120.400 0.015 0.000 2.103 272 K HA -0.086 1.410 4.320 -4.707 0.000 0.204 272 K C 2.059 178.681 176.600 0.037 0.000 1.052 272 K CA 0.998 57.309 56.287 0.039 0.000 0.945 272 K CB -0.146 32.365 32.500 0.017 0.000 0.722 272 K HN 0.126 nan 8.250 nan 0.000 0.443 273 V N 1.650 121.557 119.914 -0.013 0.000 2.270 273 V HA -0.230 1.066 4.120 -4.707 0.000 0.245 273 V C 2.445 178.535 176.094 -0.007 0.000 1.043 273 V CA 1.976 64.280 62.300 0.007 0.000 1.014 273 V CB -0.720 31.081 31.823 -0.037 0.000 0.645 273 V HN 0.321 nan 8.190 nan 0.000 0.447 274 A N -0.083 122.641 122.820 -0.159 0.000 1.873 274 A HA -0.298 1.197 4.320 -4.707 0.000 0.218 274 A C 2.383 179.955 177.584 -0.021 0.000 1.193 274 A CA 2.883 54.689 52.037 -0.384 0.000 0.629 274 A CB -1.228 17.086 19.000 -1.143 0.000 0.826 274 A HN 0.501 nan 8.150 nan 0.000 0.447 275 T N -0.480 114.204 114.554 0.217 0.000 2.833 275 T HA -0.002 1.523 4.350 -4.707 0.000 0.269 275 T C 1.859 176.684 174.700 0.208 0.000 1.054 275 T CA 1.331 63.649 62.100 0.363 0.000 1.135 275 T CB -0.470 68.583 68.868 0.309 0.000 0.869 275 T HN 0.621 nan 8.240 nan 0.000 0.466 276 G N 0.101 108.991 108.800 0.150 0.000 2.403 276 G HA2 -0.178 0.958 3.960 -4.707 0.000 0.216 276 G HA3 -0.178 0.958 3.960 -4.707 0.000 0.216 276 G C 1.822 176.817 174.900 0.158 0.000 1.154 276 G CA 0.864 46.044 45.100 0.133 0.000 0.784 276 G HN 0.538 nan 8.290 nan 0.000 0.538 277 C N 0.052 119.455 119.300 0.172 0.000 2.457 277 C HA 0.086 1.721 4.460 -4.707 0.000 0.278 277 C C 3.288 178.320 174.990 0.070 0.000 1.309 277 C CA 1.047 60.175 59.018 0.184 0.000 1.735 277 C CB -0.610 27.218 27.740 0.147 0.000 1.992 277 C HN 0.448 nan 8.230 nan 0.000 0.493 278 S N 0.750 116.517 115.700 0.112 0.000 2.368 278 S HA -0.080 1.565 4.470 -4.707 0.000 0.224 278 S C 2.055 176.704 174.600 0.082 0.000 1.029 278 S CA 1.485 59.747 58.200 0.103 0.000 0.988 278 S CB -0.277 63.063 63.200 0.232 0.000 0.838 278 S HN 0.606 nan 8.310 nan 0.000 0.462 279 A N 0.188 123.072 122.820 0.106 0.000 1.969 279 A HA 0.014 1.510 4.320 -4.707 0.000 0.218 279 A C 2.304 179.942 177.584 0.091 0.000 1.169 279 A CA 1.798 53.886 52.037 0.086 0.000 0.635 279 A CB -1.106 17.946 19.000 0.087 0.000 0.810 279 A HN 0.553 nan 8.150 nan 0.000 0.445 280 S N -0.452 115.322 115.700 0.123 0.000 2.419 280 S HA -0.156 1.490 4.470 -4.707 0.000 0.233 280 S C 1.886 176.576 174.600 0.150 0.000 1.016 280 S CA 1.766 60.058 58.200 0.153 0.000 0.974 280 S CB -0.253 63.096 63.200 0.248 0.000 0.786 280 S HN 0.682 nan 8.310 nan 0.000 0.492 281 K N 0.277 120.749 120.400 0.120 0.000 2.128 281 K HA 0.147 1.642 4.320 -4.707 0.000 0.202 281 K C 1.012 177.650 176.600 0.063 0.000 1.050 281 K CA 0.310 56.654 56.287 0.095 0.000 0.966 281 K CB -0.256 32.263 32.500 0.031 0.000 0.759 281 K HN 0.175 nan 8.250 nan 0.000 0.454 291 D N 2.686 122.927 120.400 -0.264 0.000 2.373 291 D HA 0.230 2.046 4.640 -4.707 0.000 0.227 291 D C 0.507 176.504 176.300 -0.504 0.000 1.091 291 D CA -0.356 53.418 54.000 -0.377 0.000 0.840 291 D CB 1.825 42.531 40.800 -0.157 0.000 1.060 291 D HN 0.725 nan 8.370 nan 0.000 0.502 292 L N 4.511 125.288 121.223 -0.742 0.000 2.013 292 L HA -0.129 1.387 4.340 -4.707 0.000 0.212 292 L C 1.920 178.631 176.870 -0.264 0.000 1.073 292 L CA 1.859 56.356 54.840 -0.572 0.000 0.753 292 L CB -0.370 41.322 42.059 -0.612 0.000 0.890 292 L HN 0.526 nan 8.230 nan 0.000 0.432 293 E N -0.338 119.729 120.200 -0.222 0.000 2.070 293 E HA -0.276 1.250 4.350 -4.707 0.000 0.197 293 E C 2.064 178.617 176.600 -0.080 0.000 1.004 293 E CA 1.585 57.909 56.400 -0.127 0.000 0.805 293 E CB -0.225 29.409 29.700 -0.111 0.000 0.744 293 E HN 0.643 nan 8.360 nan 0.000 0.451 294 A N 0.915 123.686 122.820 -0.082 0.000 1.972 294 A HA -0.078 1.418 4.320 -4.707 0.000 0.219 294 A C 2.336 179.928 177.584 0.015 0.000 1.169 294 A CA 1.866 53.886 52.037 -0.029 0.000 0.635 294 A CB -0.450 18.536 19.000 -0.023 0.000 0.810 294 A HN 0.322 nan 8.150 nan 0.000 0.446 295 A N -0.549 122.288 122.820 0.028 0.000 2.015 295 A HA 0.194 1.690 4.320 -4.707 0.000 0.219 295 A C 2.305 179.939 177.584 0.083 0.000 1.163 295 A CA 1.599 53.705 52.037 0.114 0.000 0.646 295 A CB -1.141 18.005 19.000 0.243 0.000 0.806 295 A HN 0.692 nan 8.150 nan 0.000 0.448 296 G N -0.057 108.765 108.800 0.037 0.000 2.448 296 G HA2 -0.171 0.965 3.960 -4.707 0.000 0.219 296 G HA3 -0.171 0.965 3.960 -4.707 0.000 0.219 296 G C 1.460 176.378 174.900 0.030 0.000 1.127 296 G CA 0.838 45.958 45.100 0.033 0.000 0.766 296 G HN 0.442 nan 8.290 nan 0.000 0.552 297 K N 0.223 120.637 120.400 0.024 0.000 2.365 297 K HA 0.165 1.661 4.320 -4.707 0.000 0.199 297 K C 2.104 178.724 176.600 0.034 0.000 1.045 297 K CA 0.285 56.586 56.287 0.023 0.000 0.962 297 K CB -0.109 32.401 32.500 0.016 0.000 0.759 297 K HN 0.377 nan 8.250 nan 0.000 0.469 298 L N 0.526 121.778 121.223 0.049 0.000 2.477 298 L HA 0.090 1.606 4.340 -4.707 0.000 0.220 298 L C 2.445 179.352 176.870 0.061 0.000 1.106 298 L CA 0.137 55.011 54.840 0.057 0.000 0.851 298 L CB -0.203 41.899 42.059 0.072 0.000 0.994 298 L HN 0.102 nan 8.230 nan 0.000 0.462 299 K N 1.648 122.085 120.400 0.061 0.000 2.020 299 K HA -0.209 1.287 4.320 -4.707 0.000 0.212 299 K C 1.058 177.685 176.600 0.045 0.000 1.050 299 K CA 2.078 58.399 56.287 0.057 0.000 0.929 299 K CB -0.098 32.432 32.500 0.050 0.000 0.714 299 K HN 0.411 nan 8.250 nan 0.000 0.443 300 N N 0.285 119.007 118.700 0.036 0.000 2.362 300 N HA -0.006 1.909 4.740 -4.707 0.000 0.204 300 N C 0.570 176.100 175.510 0.033 0.000 1.166 300 N CA -0.091 52.977 53.050 0.030 0.000 0.831 300 N CB 0.453 38.953 38.487 0.023 0.000 1.008 300 N HN 0.318 nan 8.380 nan 0.000 0.472 301 Q N -0.056 119.768 119.800 0.040 0.000 2.247 301 Q HA 0.157 1.672 4.340 -4.707 0.000 0.211 301 Q C -0.237 175.791 176.000 0.047 0.000 0.861 301 Q CA 0.057 55.884 55.803 0.040 0.000 0.949 301 Q CB 1.251 30.012 28.738 0.040 0.000 1.115 301 Q HN 0.128 nan 8.270 nan 0.000 0.507 302 V N 2.164 122.109 119.914 0.053 0.000 2.546 302 V HA 0.174 1.470 4.120 -4.707 0.000 0.284 302 V C 0.222 176.350 176.094 0.057 0.000 1.050 302 V CA -0.317 62.021 62.300 0.063 0.000 0.981 302 V CB 1.416 33.285 31.823 0.078 0.000 0.990 302 V HN 0.199 nan 8.190 nan 0.000 0.474 303 S N 5.997 121.734 115.700 0.062 0.000 2.482 303 S HA 0.718 2.364 4.470 -4.707 0.000 0.303 303 S C -0.943 173.703 174.600 0.077 0.000 1.091 303 S CA -0.794 57.443 58.200 0.061 0.000 1.057 303 S CB 1.478 64.710 63.200 0.054 0.000 1.031 303 S HN 0.392 nan 8.310 nan 0.000 0.485 304 I N 3.677 124.296 120.570 0.081 0.000 2.377 304 I HA 0.459 1.805 4.170 -4.707 0.000 0.293 304 I C -0.576 175.624 176.117 0.138 0.000 0.987 304 I CA -0.991 60.379 61.300 0.116 0.000 1.185 304 I CB 1.429 39.483 38.000 0.092 0.000 1.341 304 I HN 0.663 nan 8.210 nan 0.000 0.455 305 I N 5.413 126.082 120.570 0.165 0.000 2.439 305 I HA 0.260 1.606 4.170 -4.707 0.000 0.283 305 I C 0.206 176.414 176.117 0.151 0.000 1.023 305 I CA -0.577 60.803 61.300 0.133 0.000 1.100 305 I CB 1.554 39.607 38.000 0.087 0.000 1.238 305 I HN 0.645 nan 8.210 nan 0.000 0.445 306 Q N 6.041 125.922 119.800 0.135 0.000 2.313 306 Q HA 0.405 1.920 4.340 -4.707 0.000 0.266 306 Q C -1.209 174.767 176.000 -0.041 0.000 0.989 306 Q CA -0.262 55.545 55.803 0.007 0.000 0.890 306 Q CB 1.055 29.788 28.738 -0.009 0.000 1.200 306 Q HN 0.546 nan 8.270 nan 0.000 0.396 307 L N 4.149 125.311 121.223 -0.102 0.000 2.275 307 L HA 0.382 1.898 4.340 -4.707 0.000 0.288 307 L C 0.248 177.068 176.870 -0.082 0.000 1.046 307 L CA -0.677 54.124 54.840 -0.065 0.000 0.805 307 L CB 1.129 43.157 42.059 -0.051 0.000 1.193 307 L HN 0.650 nan 8.230 nan 0.000 0.426 308 E N 0.000 120.170 120.200 -0.050 0.000 2.725 308 E HA 0.000 1.526 4.350 -4.707 0.000 0.291 308 E CA 0.000 56.372 56.400 -0.046 0.000 0.976 308 E CB 0.000 29.683 29.700 -0.029 0.000 0.812 308 E HN 0.000 nan 8.360 nan 0.000 0.440