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 2h9h_1_A DATA FIRST_RESID 1 DATA SEQUENCE STLEIAGLVR KNLVQFGVGE KNGSVRWVMN ALGVKDDWLL VPSHAYKFEK DATA SEQUENCE DYEMMEFYFN RGGTYYSISA GNVVIQSLDV GFQDVVLMKV PTIPKFRDIT DATA SEQUENCE QHFIKKGDVP RALNRLATLV TTVNGTPMLI SEGPLKMEEK ATYVHKKNDG DATA SEQUENCE TTVDLTVDQA WRGKGEGLPG MCGGALVSSN QSIQNAILGI HVAGGNSILV DATA SEQUENCE AKLVTQEMFQ NI 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.563 174.600 -0.062 0.000 1.055 1 S CA 0.000 58.174 58.200 -0.043 0.000 1.107 1 S CB 0.000 63.177 63.200 -0.039 0.000 0.593 2 T N 1.249 115.765 114.554 -0.064 0.000 2.684 2 T HA -0.101 4.235 4.350 -0.024 0.000 0.267 2 T C 1.726 176.377 174.700 -0.080 0.000 1.036 2 T CA 2.009 64.062 62.100 -0.079 0.000 1.148 2 T CB -0.557 68.266 68.868 -0.074 0.000 0.863 2 T HN 0.542 nan 8.240 nan 0.000 0.436 3 L N 1.231 122.415 121.223 -0.066 0.000 2.083 3 L HA -0.030 4.296 4.340 -0.024 0.000 0.209 3 L C 2.343 179.172 176.870 -0.068 0.000 1.083 3 L CA 1.727 56.530 54.840 -0.061 0.000 0.752 3 L CB -0.549 41.482 42.059 -0.047 0.000 0.899 3 L HN 0.120 nan 8.230 nan 0.000 0.433 4 E N -0.454 119.703 120.200 -0.072 0.000 2.072 4 E HA -0.128 4.208 4.350 -0.024 0.000 0.190 4 E C 2.306 178.830 176.600 -0.127 0.000 0.982 4 E CA 0.896 57.246 56.400 -0.083 0.000 0.803 4 E CB -0.161 29.497 29.700 -0.069 0.000 0.755 4 E HN 0.412 nan 8.360 nan 0.000 0.453 5 I N 1.414 121.893 120.570 -0.152 0.000 2.208 5 I HA -0.230 3.926 4.170 -0.024 0.000 0.245 5 I C 2.434 178.454 176.117 -0.162 0.000 1.097 5 I CA 1.088 62.263 61.300 -0.209 0.000 1.363 5 I CB -1.360 36.523 38.000 -0.195 0.000 1.051 5 I HN -0.051 nan 8.210 nan 0.000 0.413 6 A N 0.937 123.684 122.820 -0.121 0.000 1.940 6 A HA -0.130 4.176 4.320 -0.024 0.000 0.219 6 A C 2.507 180.045 177.584 -0.077 0.000 1.176 6 A CA 1.915 53.895 52.037 -0.096 0.000 0.631 6 A CB -1.290 17.662 19.000 -0.080 0.000 0.814 6 A HN 0.445 nan 8.150 nan 0.000 0.446 7 G N -0.258 108.498 108.800 -0.074 0.000 2.408 7 G HA2 -0.127 3.819 3.960 -0.024 0.000 0.217 7 G HA3 -0.127 3.819 3.960 -0.024 0.000 0.217 7 G C 1.529 176.399 174.900 -0.051 0.000 1.150 7 G CA 0.984 46.051 45.100 -0.054 0.000 0.776 7 G HN 0.447 nan 8.290 nan 0.000 0.542 8 L N 0.231 121.404 121.223 -0.083 0.000 2.093 8 L HA -0.059 4.267 4.340 -0.024 0.000 0.208 8 L C 2.957 179.802 176.870 -0.042 0.000 1.085 8 L CA 0.322 55.119 54.840 -0.072 0.000 0.755 8 L CB -0.526 41.441 42.059 -0.153 0.000 0.904 8 L HN 0.076 nan 8.230 nan 0.000 0.435 9 V N 0.060 119.935 119.914 -0.065 0.000 2.261 9 V HA -0.301 3.804 4.120 -0.024 0.000 0.246 9 V C 2.710 178.798 176.094 -0.009 0.000 1.047 9 V CA 1.999 64.274 62.300 -0.042 0.000 1.015 9 V CB -0.658 31.122 31.823 -0.072 0.000 0.642 9 V HN 0.469 nan 8.190 nan 0.000 0.446 10 R N 0.406 120.897 120.500 -0.015 0.000 2.103 10 R HA -0.278 4.048 4.340 -0.024 0.000 0.242 10 R C 2.300 178.618 176.300 0.031 0.000 1.142 10 R CA 2.269 58.370 56.100 0.003 0.000 0.960 10 R CB -0.250 30.043 30.300 -0.011 0.000 0.858 10 R HN 0.341 nan 8.270 nan 0.000 0.439 11 K N 0.156 120.577 120.400 0.035 0.000 2.283 11 K HA -0.049 4.256 4.320 -0.024 0.000 0.202 11 K C 0.949 177.629 176.600 0.134 0.000 1.048 11 K CA 1.422 57.749 56.287 0.066 0.000 0.948 11 K CB 0.128 32.660 32.500 0.053 0.000 0.742 11 K HN 0.221 nan 8.250 nan 0.000 0.458 12 N N -0.587 118.187 118.700 0.123 0.000 2.236 12 N HA 0.132 4.858 4.740 -0.024 0.000 0.196 12 N C -0.705 174.859 175.510 0.089 0.000 1.114 12 N CA 0.054 53.197 53.050 0.155 0.000 0.859 12 N CB 0.327 38.822 38.487 0.013 0.000 0.982 12 N HN 0.065 nan 8.380 nan 0.000 0.493 13 L N 1.282 122.562 121.223 0.095 0.000 2.331 13 L HA 0.299 4.625 4.340 -0.024 0.000 0.278 13 L C 0.112 177.081 176.870 0.164 0.000 1.106 13 L CA -0.618 54.281 54.840 0.098 0.000 0.824 13 L CB 0.772 42.872 42.059 0.068 0.000 1.142 13 L HN -0.103 nan 8.230 nan 0.000 0.443 14 V N 0.394 120.438 119.914 0.217 0.000 2.960 14 V HA 0.538 4.643 4.120 -0.024 0.000 0.315 14 V C -0.613 175.645 176.094 0.274 0.000 1.087 14 V CA -1.066 61.400 62.300 0.276 0.000 0.982 14 V CB 1.972 34.057 31.823 0.437 0.000 1.039 14 V HN 0.575 nan 8.190 nan 0.000 0.437 15 Q N 1.912 121.855 119.800 0.238 0.000 2.288 15 Q HA 0.489 4.814 4.340 -0.024 0.000 0.254 15 Q C -1.066 175.240 176.000 0.510 0.000 0.932 15 Q CA -0.111 55.855 55.803 0.272 0.000 0.902 15 Q CB 1.479 30.220 28.738 0.005 0.000 1.203 15 Q HN 0.838 nan 8.270 nan 0.000 0.415 16 F N 0.950 121.096 119.950 0.327 0.000 2.444 16 F HA 0.686 5.197 4.527 -0.025 0.000 0.342 16 F C 0.067 175.963 175.800 0.161 0.000 1.121 16 F CA -0.426 57.646 58.000 0.120 0.000 0.997 16 F CB 1.371 40.354 39.000 -0.029 0.000 1.130 16 F HN 0.469 nan 8.300 nan 0.000 0.454 17 G N 4.056 112.403 108.800 -0.755 0.000 2.605 17 G HA2 0.656 4.601 3.960 -0.024 0.000 0.296 17 G HA3 0.656 4.601 3.960 -0.024 0.000 0.296 17 G C -2.240 172.147 174.900 -0.856 0.000 1.304 17 G CA -0.882 43.695 45.100 -0.872 0.000 0.941 17 G HN 0.614 nan 8.290 nan 0.000 0.475 18 V N -0.392 119.236 119.914 -0.475 0.000 2.789 18 V HA 0.944 5.050 4.120 -0.024 0.000 0.311 18 V C 0.407 176.470 176.094 -0.051 0.000 1.073 18 V CA -0.076 62.152 62.300 -0.120 0.000 0.921 18 V CB 1.807 33.658 31.823 0.047 0.000 1.009 18 V HN 1.315 nan 8.190 nan 0.000 0.426 19 G N 2.037 110.915 108.800 0.129 0.000 2.704 19 G HA2 0.608 4.554 3.960 -0.024 0.000 0.293 19 G HA3 0.608 4.554 3.960 -0.024 0.000 0.293 19 G C -1.311 173.651 174.900 0.104 0.000 1.421 19 G CA -0.624 44.523 45.100 0.079 0.000 0.870 19 G HN 0.600 nan 8.290 nan 0.000 0.492 20 E N 0.313 120.543 120.200 0.051 0.000 2.383 20 E HA 0.167 4.503 4.350 -0.024 0.000 0.264 20 E C 0.110 176.734 176.600 0.040 0.000 1.050 20 E CA -0.306 56.115 56.400 0.035 0.000 0.896 20 E CB 1.080 30.792 29.700 0.019 0.000 0.982 20 E HN 0.415 nan 8.360 nan 0.000 0.424 21 K N 2.606 123.016 120.400 0.017 0.000 2.530 21 K HA -0.166 4.139 4.320 -0.024 0.000 0.280 21 K C -0.121 176.490 176.600 0.017 0.000 1.004 21 K CA 0.602 56.897 56.287 0.014 0.000 1.071 21 K CB 0.025 32.518 32.500 -0.012 0.000 0.876 21 K HN 0.533 nan 8.250 nan 0.000 0.487 22 N N 0.599 119.315 118.700 0.027 0.000 2.863 22 N HA -0.168 4.558 4.740 -0.024 0.000 0.245 22 N C 0.022 175.532 175.510 -0.000 0.000 1.001 22 N CA 1.367 54.425 53.050 0.012 0.000 0.901 22 N CB -1.516 36.972 38.487 0.003 0.000 1.124 22 N HN 0.676 nan 8.380 nan 0.000 0.582 23 G N -0.783 108.016 108.800 -0.001 0.000 2.667 23 G HA2 0.607 4.553 3.960 -0.024 0.000 0.310 23 G HA3 0.607 4.553 3.960 -0.024 0.000 0.310 23 G C -0.332 174.523 174.900 -0.075 0.000 1.259 23 G CA -0.165 44.919 45.100 -0.027 0.000 1.019 23 G HN 0.059 nan 8.290 nan 0.000 0.496 24 S N -1.206 114.438 115.700 -0.094 0.000 2.576 24 S HA 0.291 4.747 4.470 -0.024 0.000 0.276 24 S C 0.449 174.894 174.600 -0.259 0.000 1.339 24 S CA -0.429 57.678 58.200 -0.156 0.000 1.039 24 S CB 1.176 64.315 63.200 -0.103 0.000 0.902 24 S HN 0.432 nan 8.310 nan 0.000 0.516 25 V N 3.923 123.567 119.914 -0.450 0.000 2.530 25 V HA 0.302 4.408 4.120 -0.024 0.000 0.282 25 V C 0.591 176.325 176.094 -0.599 0.000 1.048 25 V CA -0.349 61.497 62.300 -0.756 0.000 0.997 25 V CB 0.704 31.698 31.823 -1.382 0.000 0.987 25 V HN 0.702 nan 8.190 nan 0.000 0.477 26 R N 3.993 124.200 120.500 -0.489 0.000 2.198 26 R HA 0.252 4.577 4.340 -0.024 0.000 0.339 26 R C -1.255 174.814 176.300 -0.385 0.000 1.020 26 R CA -0.507 55.419 56.100 -0.290 0.000 0.864 26 R CB 0.463 30.699 30.300 -0.107 0.000 1.105 26 R HN 0.718 nan 8.270 nan 0.000 0.463 27 W N 4.741 126.027 121.300 -0.023 0.000 2.388 27 W HA 0.153 4.801 4.660 -0.021 0.000 0.308 27 W C 0.707 177.263 176.519 0.061 0.000 1.263 27 W CA -0.706 56.643 57.345 0.007 0.000 1.286 27 W CB 1.058 30.532 29.460 0.023 0.000 1.294 27 W HN 0.359 nan 8.180 nan 0.000 0.493 28 V N 3.946 124.041 119.914 0.301 0.000 2.690 28 V HA 0.212 4.318 4.120 -0.024 0.000 0.240 28 V C 0.612 176.871 176.094 0.274 0.000 1.078 28 V CA 1.009 63.469 62.300 0.266 0.000 1.102 28 V CB -0.281 31.708 31.823 0.278 0.000 0.800 28 V HN 0.664 nan 8.190 nan 0.000 0.479 29 M N -2.212 117.573 119.600 0.309 0.000 3.824 29 M HA 0.442 4.908 4.480 -0.024 0.000 0.386 29 M C -1.913 174.540 176.300 0.254 0.000 1.714 29 M CA -0.776 54.667 55.300 0.238 0.000 0.886 29 M CB 1.468 34.172 32.600 0.174 0.000 2.493 29 M HN -0.104 nan 8.290 nan 0.000 0.492 30 N N 0.443 119.252 118.700 0.181 0.000 2.489 30 N HA 0.775 5.501 4.740 -0.024 0.000 0.284 30 N C -1.303 174.293 175.510 0.144 0.000 1.158 30 N CA -0.255 52.898 53.050 0.173 0.000 0.965 30 N CB 2.015 40.575 38.487 0.121 0.000 1.195 30 N HN 0.691 nan 8.380 nan 0.000 0.506 31 A N 0.783 123.713 122.820 0.182 0.000 2.454 31 A HA 0.603 4.909 4.320 -0.024 0.000 0.302 31 A C -1.335 176.306 177.584 0.095 0.000 1.079 31 A CA -0.578 51.537 52.037 0.130 0.000 0.731 31 A CB 1.314 20.453 19.000 0.232 0.000 1.299 31 A HN 0.509 nan 8.150 nan 0.000 0.413 32 L N 1.931 123.168 121.223 0.022 0.000 2.316 32 L HA 0.670 4.996 4.340 -0.024 0.000 0.280 32 L C 0.620 177.327 176.870 -0.272 0.000 1.006 32 L CA 0.054 54.858 54.840 -0.060 0.000 0.836 32 L CB 1.135 43.220 42.059 0.043 0.000 1.221 32 L HN 0.876 nan 8.230 nan 0.000 0.418 33 G N 3.409 111.753 108.800 -0.761 0.000 2.380 33 G HA2 0.392 4.338 3.960 -0.024 0.000 0.242 33 G HA3 0.392 4.338 3.960 -0.024 0.000 0.242 33 G C 0.661 175.163 174.900 -0.662 0.000 1.298 33 G CA 0.149 44.301 45.100 -1.581 0.000 0.878 33 G HN 0.985 nan 8.290 nan 0.000 0.542 34 V N -0.730 118.959 119.914 -0.375 0.000 3.359 34 V HA 0.569 4.675 4.120 -0.024 0.000 0.245 34 V C 0.466 176.452 176.094 -0.181 0.000 1.247 34 V CA 0.812 62.968 62.300 -0.239 0.000 1.145 34 V CB -0.194 31.395 31.823 -0.390 0.000 0.906 34 V HN 0.678 nan 8.190 nan 0.000 0.464 35 K N -0.115 120.264 120.400 -0.036 0.000 2.610 35 K HA 0.317 4.623 4.320 -0.024 0.000 0.267 35 K C -0.950 175.780 176.600 0.216 0.000 0.943 35 K CA 0.089 56.403 56.287 0.046 0.000 0.862 35 K CB 1.523 33.966 32.500 -0.096 0.000 1.376 35 K HN 0.192 nan 8.250 nan 0.000 0.412 36 D N 1.139 121.654 120.400 0.191 0.000 3.608 36 D HA -0.254 4.372 4.640 -0.024 0.000 0.152 36 D C 0.084 176.504 176.300 0.200 0.000 0.971 36 D CA 2.230 56.336 54.000 0.176 0.000 1.072 36 D CB -0.542 40.390 40.800 0.219 0.000 0.507 36 D HN 0.878 nan 8.370 nan 0.000 0.520 37 D N -0.286 120.176 120.400 0.103 0.000 2.525 37 D HA 0.214 4.840 4.640 -0.024 0.000 0.229 37 D C -0.383 175.859 176.300 -0.097 0.000 1.202 37 D CA -0.333 53.651 54.000 -0.027 0.000 0.828 37 D CB -0.917 39.761 40.800 -0.204 0.000 1.008 37 D HN 0.299 nan 8.370 nan 0.000 0.493 38 W N 0.358 121.707 121.300 0.081 0.000 2.469 38 W HA 0.567 5.215 4.660 -0.021 0.000 0.320 38 W C -0.445 176.042 176.519 -0.053 0.000 1.086 38 W CA -0.801 56.553 57.345 0.016 0.000 1.211 38 W CB 1.168 30.622 29.460 -0.010 0.000 1.298 38 W HN -0.226 nan 8.180 nan 0.000 0.525 39 L N 3.107 124.443 121.223 0.189 0.000 2.333 39 L HA 0.552 4.878 4.340 -0.024 0.000 0.263 39 L C -0.476 176.463 176.870 0.114 0.000 1.014 39 L CA -0.946 53.915 54.840 0.035 0.000 0.820 39 L CB 1.144 43.221 42.059 0.029 0.000 1.352 39 L HN 0.199 nan 8.230 nan 0.000 0.421 40 L N 2.062 123.324 121.223 0.065 0.000 2.292 40 L HA 0.754 5.080 4.340 -0.024 0.000 0.284 40 L C -0.559 176.323 176.870 0.020 0.000 1.065 40 L CA -0.577 54.306 54.840 0.071 0.000 0.806 40 L CB 1.665 43.786 42.059 0.102 0.000 1.175 40 L HN 0.361 nan 8.230 nan 0.000 0.431 41 V N 5.133 125.028 119.914 -0.030 0.000 2.851 41 V HA 0.474 4.580 4.120 -0.024 0.000 0.307 41 V C -2.504 173.477 176.094 -0.188 0.000 1.129 41 V CA -1.890 60.324 62.300 -0.144 0.000 0.932 41 V CB 3.160 34.802 31.823 -0.302 0.000 1.024 41 V HN 0.472 nan 8.190 nan 0.000 0.426 42 P HA 0.158 nan 4.420 nan 0.000 0.265 42 P C 0.715 177.736 177.300 -0.465 0.000 1.222 42 P CA 0.282 63.175 63.100 -0.346 0.000 0.767 42 P CB 0.812 32.210 31.700 -0.502 0.000 0.801 43 S N 2.554 118.025 115.700 -0.381 0.000 2.474 43 S HA -0.214 4.242 4.470 -0.024 0.000 0.235 43 S C 1.648 175.778 174.600 -0.783 0.000 0.997 43 S CA 0.679 58.467 58.200 -0.686 0.000 0.949 43 S CB -1.279 61.661 63.200 -0.434 0.000 0.766 43 S HN 0.645 nan 8.310 nan 0.000 0.517 44 H N 0.819 119.727 119.070 -0.270 0.000 2.518 44 H HA 0.152 4.694 4.556 -0.024 0.000 0.289 44 H C 1.936 177.089 175.328 -0.292 0.000 1.051 44 H CA 0.810 56.753 56.048 -0.175 0.000 1.280 44 H CB -0.474 29.228 29.762 -0.101 0.000 1.380 44 H HN 0.524 nan 8.280 nan 0.000 0.566 45 A N 1.196 123.764 122.820 -0.419 0.000 2.024 45 A HA -0.192 4.114 4.320 -0.024 0.000 0.220 45 A C 1.747 179.410 177.584 0.130 0.000 1.164 45 A CA 1.747 53.741 52.037 -0.071 0.000 0.643 45 A CB -0.708 18.237 19.000 -0.092 0.000 0.806 45 A HN 0.817 nan 8.150 nan 0.000 0.451 46 Y N -2.545 117.755 120.300 -0.000 0.000 2.524 46 Y HA 0.256 4.793 4.550 -0.021 0.000 0.276 46 Y C 1.488 177.350 175.900 -0.063 0.000 1.155 46 Y CA 0.106 58.238 58.100 0.053 0.000 1.165 46 Y CB -0.144 38.361 38.460 0.075 0.000 1.306 46 Y HN 0.175 nan 8.280 nan 0.000 0.522 47 K N 0.404 120.370 120.400 -0.723 0.000 2.439 47 K HA 0.054 4.360 4.320 -0.024 0.000 0.197 47 K C 0.142 176.441 176.600 -0.500 0.000 1.041 47 K CA 1.159 57.054 56.287 -0.653 0.000 0.970 47 K CB -0.499 31.445 32.500 -0.928 0.000 0.773 47 K HN 0.297 nan 8.250 nan 0.000 0.479 48 F N 1.806 121.784 119.950 0.048 0.000 2.727 48 F HA 0.271 4.786 4.527 -0.021 0.000 0.302 48 F C 0.313 176.202 175.800 0.150 0.000 1.097 48 F CA -0.344 57.718 58.000 0.104 0.000 1.330 48 F CB 0.174 39.245 39.000 0.119 0.000 1.084 48 F HN -0.092 nan 8.300 nan 0.000 0.578 49 E N 1.009 121.384 120.200 0.292 0.000 2.248 49 E HA 0.159 4.495 4.350 -0.024 0.000 0.272 49 E C -0.240 176.499 176.600 0.232 0.000 1.008 49 E CA -0.755 55.799 56.400 0.256 0.000 0.856 49 E CB 1.416 31.271 29.700 0.259 0.000 1.120 49 E HN 0.057 nan 8.360 nan 0.000 0.397 50 K N 1.699 122.204 120.400 0.175 0.000 2.451 50 K HA -0.073 4.233 4.320 -0.024 0.000 0.280 50 K C -0.617 176.064 176.600 0.136 0.000 1.020 50 K CA 0.099 56.468 56.287 0.138 0.000 1.008 50 K CB 0.200 32.758 32.500 0.097 0.000 0.917 50 K HN 0.310 nan 8.250 nan 0.000 0.478 51 D N 3.126 123.589 120.400 0.105 0.000 2.699 51 D HA -0.250 4.376 4.640 -0.024 0.000 0.239 51 D C 0.457 176.786 176.300 0.048 0.000 1.136 51 D CA 1.276 55.300 54.000 0.039 0.000 0.668 51 D CB -1.512 39.297 40.800 0.015 0.000 1.060 51 D HN 0.783 nan 8.370 nan 0.000 0.429 52 Y N -0.246 120.109 120.300 0.091 0.000 2.207 52 Y HA -0.171 4.372 4.550 -0.013 0.000 0.287 52 Y C 1.929 177.824 175.900 -0.010 0.000 1.156 52 Y CA 1.742 59.920 58.100 0.131 0.000 1.182 52 Y CB -0.293 38.341 38.460 0.291 0.000 0.979 52 Y HN 0.106 nan 8.280 nan 0.000 0.521 53 E N -0.049 119.696 120.200 -0.758 0.000 2.338 53 E HA -0.102 4.234 4.350 -0.024 0.000 0.197 53 E C 1.492 177.869 176.600 -0.370 0.000 1.007 53 E CA 0.850 56.806 56.400 -0.739 0.000 0.849 53 E CB -0.039 29.241 29.700 -0.699 0.000 0.774 53 E HN 0.500 nan 8.360 nan 0.000 0.506 54 M N -0.071 119.390 119.600 -0.231 0.000 2.495 54 M HA 0.136 4.602 4.480 -0.024 0.000 0.237 54 M C 0.213 176.440 176.300 -0.120 0.000 1.131 54 M CA 0.447 55.657 55.300 -0.150 0.000 1.032 54 M CB -0.071 32.472 32.600 -0.095 0.000 1.513 54 M HN 0.055 nan 8.290 nan 0.000 0.488 55 M N 0.346 119.872 119.600 -0.125 0.000 2.197 55 M HA 0.235 4.700 4.480 -0.024 0.000 0.305 55 M C 0.410 176.595 176.300 -0.191 0.000 1.162 55 M CA 0.055 55.313 55.300 -0.071 0.000 1.099 55 M CB 0.428 33.075 32.600 0.078 0.000 1.430 55 M HN -0.033 nan 8.290 nan 0.000 0.481 56 E N 1.011 121.143 120.200 -0.114 0.000 2.175 56 E HA 0.429 4.765 4.350 -0.024 0.000 0.278 56 E C -1.251 175.256 176.600 -0.155 0.000 0.969 56 E CA -0.288 55.967 56.400 -0.243 0.000 0.796 56 E CB 1.208 30.736 29.700 -0.286 0.000 1.104 56 E HN 0.246 nan 8.360 nan 0.000 0.395 57 F N 1.934 121.653 119.950 -0.386 0.000 2.399 57 F HA 0.348 4.867 4.527 -0.013 0.000 0.334 57 F C -0.044 175.334 175.800 -0.703 0.000 1.097 57 F CA -1.023 56.675 58.000 -0.504 0.000 1.076 57 F CB 0.477 39.343 39.000 -0.222 0.000 1.162 57 F HN 0.293 nan 8.300 nan 0.000 0.495 58 Y N 2.137 122.097 120.300 -0.566 0.000 2.409 58 Y HA 0.570 5.108 4.550 -0.021 0.000 0.343 58 Y C -0.966 174.676 175.900 -0.430 0.000 0.973 58 Y CA -1.036 56.885 58.100 -0.298 0.000 1.064 58 Y CB 1.692 39.925 38.460 -0.378 0.000 1.207 58 Y HN 0.280 nan 8.280 nan 0.000 0.452 59 F N 2.029 122.303 119.950 0.540 0.000 2.499 59 F HA 0.327 4.837 4.527 -0.027 0.000 0.333 59 F C -0.241 175.895 175.800 0.561 0.000 1.138 59 F CA -1.114 57.215 58.000 0.548 0.000 0.945 59 F CB 1.317 40.575 39.000 0.431 0.000 1.181 59 F HN 0.385 nan 8.300 nan 0.000 0.435 60 N N 3.308 122.331 118.700 0.539 0.000 2.457 60 N HA 0.210 4.936 4.740 -0.024 0.000 0.250 60 N C -0.824 174.733 175.510 0.079 0.000 0.982 60 N CA -0.452 52.656 53.050 0.097 0.000 0.941 60 N CB 0.777 39.066 38.487 -0.329 0.000 1.120 60 N HN 0.643 nan 8.380 nan 0.000 0.505 61 R N 3.033 123.589 120.500 0.093 0.000 2.346 61 R HA 0.337 4.663 4.340 -0.024 0.000 0.309 61 R C 0.312 176.601 176.300 -0.019 0.000 1.119 61 R CA -0.078 56.085 56.100 0.106 0.000 1.112 61 R CB -0.292 30.128 30.300 0.200 0.000 1.132 61 R HN 0.778 nan 8.270 nan 0.000 0.538 62 G N 2.260 111.019 108.800 -0.069 0.000 2.356 62 G HA2 -0.279 3.666 3.960 -0.024 0.000 0.296 62 G HA3 -0.279 3.666 3.960 -0.024 0.000 0.296 62 G C 0.755 175.559 174.900 -0.161 0.000 1.022 62 G CA 0.552 45.596 45.100 -0.094 0.000 0.961 62 G HN 1.185 nan 8.290 nan 0.000 0.510 63 G N -2.537 106.066 108.800 -0.329 0.000 2.176 63 G HA2 -0.068 3.878 3.960 -0.024 0.000 0.253 63 G HA3 -0.068 3.878 3.960 -0.024 0.000 0.253 63 G C 0.322 174.937 174.900 -0.474 0.000 0.979 63 G CA 0.799 45.651 45.100 -0.412 0.000 0.641 63 G HN 1.662 nan 8.290 nan 0.000 0.530 64 T N 0.956 115.270 114.554 -0.400 0.000 2.758 64 T HA 0.591 4.926 4.350 -0.024 0.000 0.285 64 T C -0.613 173.838 174.700 -0.414 0.000 0.981 64 T CA -0.206 61.713 62.100 -0.302 0.000 0.965 64 T CB 0.990 69.797 68.868 -0.103 0.000 0.927 64 T HN 0.231 nan 8.240 nan 0.000 0.448 65 Y N 2.038 122.236 120.300 -0.170 0.000 2.342 65 Y HA 0.537 5.073 4.550 -0.024 0.000 0.334 65 Y C -0.391 175.335 175.900 -0.289 0.000 1.067 65 Y CA -0.966 57.129 58.100 -0.008 0.000 1.128 65 Y CB 0.986 39.538 38.460 0.153 0.000 1.200 65 Y HN 0.567 nan 8.280 nan 0.000 0.464 66 Y N 0.898 121.461 120.300 0.438 0.000 2.391 66 Y HA 0.550 5.085 4.550 -0.026 0.000 0.341 66 Y C -0.119 176.008 175.900 0.378 0.000 0.965 66 Y CA -0.973 57.322 58.100 0.325 0.000 1.067 66 Y CB 2.189 40.788 38.460 0.232 0.000 1.199 66 Y HN 0.573 nan 8.280 nan 0.000 0.450 67 S N 3.726 119.608 115.700 0.304 0.000 2.599 67 S HA 0.906 5.362 4.470 -0.024 0.000 0.294 67 S C -1.214 173.415 174.600 0.049 0.000 1.094 67 S CA -0.700 57.523 58.200 0.038 0.000 0.931 67 S CB 2.366 65.382 63.200 -0.307 0.000 1.093 67 S HN 0.764 nan 8.310 nan 0.000 0.488 68 I N 0.583 121.134 120.570 -0.032 0.000 2.828 68 I HA 0.436 4.592 4.170 -0.024 0.000 0.295 68 I C -0.519 175.523 176.117 -0.124 0.000 1.459 68 I CA -0.385 60.906 61.300 -0.016 0.000 1.015 68 I CB 2.164 40.217 38.000 0.089 0.000 1.345 68 I HN 0.882 nan 8.210 nan 0.000 0.449 69 S N 4.240 119.855 115.700 -0.143 0.000 2.549 69 S HA 0.249 4.705 4.470 -0.024 0.000 0.286 69 S C 1.280 175.693 174.600 -0.312 0.000 1.314 69 S CA 0.494 58.564 58.200 -0.218 0.000 1.062 69 S CB 1.347 64.448 63.200 -0.165 0.000 0.865 69 S HN 0.770 nan 8.310 nan 0.000 0.498 70 A N 4.747 127.225 122.820 -0.570 0.000 2.024 70 A HA 0.019 4.324 4.320 -0.024 0.000 0.220 70 A C 2.072 179.427 177.584 -0.382 0.000 1.164 70 A CA 1.791 53.314 52.037 -0.857 0.000 0.643 70 A CB -1.250 17.058 19.000 -1.154 0.000 0.806 70 A HN 1.081 nan 8.150 nan 0.000 0.451 71 G N -0.982 107.641 108.800 -0.296 0.000 2.679 71 G HA2 -0.090 3.856 3.960 -0.024 0.000 0.212 71 G HA3 -0.090 3.856 3.960 -0.024 0.000 0.212 71 G C 0.911 175.741 174.900 -0.116 0.000 1.137 71 G CA 0.700 45.684 45.100 -0.194 0.000 0.787 71 G HN 0.533 nan 8.290 nan 0.000 0.534 72 N N -0.111 118.521 118.700 -0.112 0.000 2.205 72 N HA 0.100 4.826 4.740 -0.024 0.000 0.201 72 N C 0.499 175.978 175.510 -0.051 0.000 1.128 72 N CA -0.030 52.977 53.050 -0.073 0.000 0.867 72 N CB 1.277 39.721 38.487 -0.071 0.000 0.996 72 N HN 0.279 nan 8.380 nan 0.000 0.503 73 V N -1.308 118.593 119.914 -0.022 0.000 2.617 73 V HA 0.560 4.665 4.120 -0.024 0.000 0.298 73 V C 0.289 176.390 176.094 0.010 0.000 1.048 73 V CA -0.781 61.527 62.300 0.013 0.000 0.964 73 V CB 1.713 33.635 31.823 0.166 0.000 1.004 73 V HN -0.225 nan 8.190 nan 0.000 0.466 74 V N 5.948 125.830 119.914 -0.054 0.000 2.350 74 V HA 0.461 4.567 4.120 -0.024 0.000 0.276 74 V C 0.098 176.256 176.094 0.107 0.000 1.028 74 V CA -0.234 62.071 62.300 0.009 0.000 0.860 74 V CB 0.947 32.751 31.823 -0.031 0.000 0.990 74 V HN 0.795 nan 8.190 nan 0.000 0.453 75 I N 4.768 125.448 120.570 0.182 0.000 2.331 75 I HA 0.484 4.639 4.170 -0.024 0.000 0.292 75 I C -0.111 176.155 176.117 0.248 0.000 0.998 75 I CA -0.234 61.207 61.300 0.236 0.000 1.267 75 I CB 1.643 39.782 38.000 0.232 0.000 1.386 75 I HN 0.620 nan 8.210 nan 0.000 0.476 76 Q N 5.047 125.012 119.800 0.275 0.000 2.337 76 Q HA 0.445 4.771 4.340 -0.024 0.000 0.270 76 Q C -1.110 174.940 176.000 0.085 0.000 1.043 76 Q CA -0.486 55.421 55.803 0.174 0.000 0.794 76 Q CB 2.001 30.829 28.738 0.151 0.000 1.281 76 Q HN 0.644 nan 8.270 nan 0.000 0.446 77 S N 3.746 119.471 115.700 0.042 0.000 2.585 77 S HA 0.233 4.689 4.470 -0.024 0.000 0.273 77 S C 0.927 175.494 174.600 -0.055 0.000 1.339 77 S CA -0.393 57.804 58.200 -0.004 0.000 1.028 77 S CB 0.408 63.609 63.200 0.003 0.000 0.906 77 S HN 0.755 nan 8.310 nan 0.000 0.528 78 L N 0.874 122.044 121.223 -0.089 0.000 2.240 78 L HA 0.148 4.474 4.340 -0.024 0.000 0.211 78 L C 0.735 177.531 176.870 -0.124 0.000 1.106 78 L CA 0.814 55.571 54.840 -0.138 0.000 0.793 78 L CB -0.059 41.904 42.059 -0.161 0.000 0.927 78 L HN 0.586 nan 8.230 nan 0.000 0.446 79 D N -2.290 118.057 120.400 -0.089 0.000 2.792 79 D HA 0.177 4.803 4.640 -0.024 0.000 0.335 79 D C -1.029 175.246 176.300 -0.041 0.000 1.353 79 D CA -0.343 53.615 54.000 -0.070 0.000 0.839 79 D CB 1.437 42.190 40.800 -0.078 0.000 1.396 79 D HN -0.216 nan 8.370 nan 0.000 0.479 80 V N -0.326 119.572 119.914 -0.028 0.000 2.872 80 V HA 0.688 4.794 4.120 -0.024 0.000 0.307 80 V C 1.084 177.182 176.094 0.007 0.000 1.072 80 V CA 0.630 62.926 62.300 -0.005 0.000 1.148 80 V CB 0.003 31.824 31.823 -0.004 0.000 0.954 80 V HN 1.146 nan 8.190 nan 0.000 0.490 81 G N 2.687 111.509 108.800 0.036 0.000 2.725 81 G HA2 -0.170 3.775 3.960 -0.024 0.000 0.220 81 G HA3 -0.170 3.775 3.960 -0.024 0.000 0.220 81 G C -0.815 174.155 174.900 0.116 0.000 1.357 81 G CA 0.014 45.160 45.100 0.076 0.000 0.866 81 G HN 1.996 nan 8.290 nan 0.000 0.548 82 F N 1.224 121.176 119.950 0.004 0.000 2.424 82 F HA 0.640 5.152 4.527 -0.025 0.000 0.356 82 F C 1.236 177.043 175.800 0.011 0.000 1.110 82 F CA -0.403 57.603 58.000 0.011 0.000 1.161 82 F CB 1.334 40.347 39.000 0.023 0.000 1.115 82 F HN 0.287 nan 8.300 nan 0.000 0.507 83 Q N 3.582 123.006 119.800 -0.626 0.000 2.189 83 Q HA 0.085 4.411 4.340 -0.024 0.000 0.223 83 Q C 0.901 176.501 176.000 -0.667 0.000 0.828 83 Q CA 0.434 55.940 55.803 -0.494 0.000 0.967 83 Q CB 0.112 28.705 28.738 -0.242 0.000 1.139 83 Q HN 0.978 nan 8.270 nan 0.000 0.497 84 D N -0.243 119.345 120.400 -1.354 0.000 4.271 84 D HA -0.215 4.411 4.640 -0.024 0.000 0.214 84 D C -0.015 176.076 176.300 -0.349 0.000 1.148 84 D CA 1.568 55.087 54.000 -0.802 0.000 2.322 84 D CB -0.990 39.689 40.800 -0.202 0.000 1.183 84 D HN 0.138 nan 8.370 nan 0.000 0.405 85 V N 1.813 121.590 119.914 -0.229 0.000 2.599 85 V HA 0.347 4.453 4.120 -0.024 0.000 0.300 85 V C 0.976 176.993 176.094 -0.128 0.000 1.034 85 V CA 0.511 62.726 62.300 -0.142 0.000 1.115 85 V CB 0.754 32.529 31.823 -0.080 0.000 0.934 85 V HN 0.419 nan 8.190 nan 0.000 0.485 86 V N 3.564 123.438 119.914 -0.066 0.000 3.074 86 V HA 0.684 4.790 4.120 -0.024 0.000 0.314 86 V C -0.520 175.612 176.094 0.062 0.000 1.117 86 V CA -1.219 61.081 62.300 -0.000 0.000 1.014 86 V CB 2.057 33.915 31.823 0.059 0.000 1.057 86 V HN 0.581 nan 8.190 nan 0.000 0.438 87 L N 2.744 124.039 121.223 0.119 0.000 2.292 87 L HA 0.620 4.946 4.340 -0.024 0.000 0.284 87 L C -0.090 177.029 176.870 0.414 0.000 1.065 87 L CA -0.091 54.904 54.840 0.258 0.000 0.806 87 L CB 1.411 43.568 42.059 0.163 0.000 1.175 87 L HN 0.758 nan 8.230 nan 0.000 0.431 88 M N 4.858 124.703 119.600 0.408 0.000 2.204 88 M HA 0.329 4.795 4.480 -0.024 0.000 0.293 88 M C -1.056 175.217 176.300 -0.046 0.000 0.994 88 M CA -0.637 54.793 55.300 0.216 0.000 0.925 88 M CB 1.517 34.218 32.600 0.169 0.000 1.577 88 M HN 0.429 nan 8.290 nan 0.000 0.439 89 K N 4.415 124.482 120.400 -0.555 0.000 2.227 89 K HA 0.523 4.829 4.320 -0.024 0.000 0.280 89 K C -1.689 174.623 176.600 -0.479 0.000 1.041 89 K CA -0.431 55.225 56.287 -1.051 0.000 0.905 89 K CB 1.033 32.518 32.500 -1.692 0.000 1.068 89 K HN 0.614 nan 8.250 nan 0.000 0.470 90 V N 7.982 127.653 119.914 -0.405 0.000 2.305 90 V HA 0.193 4.299 4.120 -0.024 0.000 0.275 90 V C -1.923 174.005 176.094 -0.276 0.000 1.020 90 V CA -1.598 60.519 62.300 -0.305 0.000 0.811 90 V CB 1.216 32.737 31.823 -0.503 0.000 1.031 90 V HN 0.778 nan 8.190 nan 0.000 0.439 91 P HA -0.119 nan 4.420 nan 0.000 0.221 91 P C 1.534 178.751 177.300 -0.138 0.000 1.145 91 P CA 1.399 64.398 63.100 -0.167 0.000 0.795 91 P CB 0.113 31.742 31.700 -0.118 0.000 0.775 92 T N -4.605 109.878 114.554 -0.118 0.000 3.129 92 T HA 0.125 4.461 4.350 -0.024 0.000 0.251 92 T C 0.674 175.269 174.700 -0.176 0.000 1.117 92 T CA -0.179 61.886 62.100 -0.057 0.000 1.034 92 T CB -0.582 68.324 68.868 0.064 0.000 0.968 92 T HN -0.112 nan 8.240 nan 0.000 0.526 93 I N 3.172 123.540 120.570 -0.337 0.000 2.519 93 I HA 0.385 4.541 4.170 -0.024 0.000 0.287 93 I C -2.345 173.420 176.117 -0.585 0.000 1.047 93 I CA -2.658 58.282 61.300 -0.601 0.000 1.381 93 I CB 0.918 38.604 38.000 -0.524 0.000 1.417 93 I HN -0.044 nan 8.210 nan 0.000 0.540 94 P HA 0.066 nan 4.420 nan 0.000 0.269 94 P C -1.162 175.783 177.300 -0.593 0.000 1.209 94 P CA -0.456 62.328 63.100 -0.526 0.000 0.776 94 P CB 0.332 31.749 31.700 -0.471 0.000 0.876 95 K N 2.492 122.677 120.400 -0.359 0.000 2.527 95 K HA 0.040 4.346 4.320 -0.024 0.000 0.278 95 K C -0.728 175.679 176.600 -0.322 0.000 0.981 95 K CA 0.241 56.377 56.287 -0.251 0.000 1.009 95 K CB -0.051 32.383 32.500 -0.111 0.000 0.895 95 K HN 0.201 nan 8.250 nan 0.000 0.493 96 F N 2.705 122.627 119.950 -0.046 0.000 2.377 96 F HA 0.290 4.802 4.527 -0.025 0.000 0.328 96 F C 0.987 176.780 175.800 -0.011 0.000 1.094 96 F CA -0.551 57.434 58.000 -0.025 0.000 1.093 96 F CB 0.920 39.913 39.000 -0.011 0.000 1.214 96 F HN 0.473 nan 8.300 nan 0.000 0.518 97 R N 1.863 122.492 120.500 0.216 0.000 2.538 97 R HA -0.052 4.274 4.340 -0.024 0.000 0.282 97 R C -0.561 175.816 176.300 0.127 0.000 1.009 97 R CA -0.320 55.860 56.100 0.134 0.000 1.063 97 R CB 0.092 30.460 30.300 0.114 0.000 0.945 97 R HN 0.582 nan 8.270 nan 0.000 0.414 98 D N 5.478 125.923 120.400 0.076 0.000 2.349 98 D HA -0.028 4.598 4.640 -0.024 0.000 0.266 98 D C 0.853 177.183 176.300 0.050 0.000 1.293 98 D CA -0.059 53.956 54.000 0.024 0.000 0.926 98 D CB 0.362 41.157 40.800 -0.008 0.000 1.090 98 D HN 0.613 nan 8.370 nan 0.000 0.502 99 I N 0.782 121.385 120.570 0.054 0.000 3.974 99 I HA 0.113 4.269 4.170 -0.024 0.000 0.334 99 I C 1.593 177.835 176.117 0.209 0.000 1.437 99 I CA -0.309 61.110 61.300 0.198 0.000 1.113 99 I CB -0.015 38.117 38.000 0.219 0.000 1.063 99 I HN 0.199 nan 8.210 nan 0.000 0.400 100 T N -1.438 113.064 114.554 -0.087 0.000 2.803 100 T HA -0.170 4.165 4.350 -0.024 0.000 0.269 100 T C 1.712 176.477 174.700 0.108 0.000 1.052 100 T CA 1.264 63.206 62.100 -0.263 0.000 1.136 100 T CB -0.412 68.040 68.868 -0.692 0.000 0.864 100 T HN 0.379 nan 8.240 nan 0.000 0.467 101 Q N 0.415 120.212 119.800 -0.004 0.000 2.488 101 Q HA 0.001 4.327 4.340 -0.024 0.000 0.211 101 Q C 1.525 177.460 176.000 -0.109 0.000 0.967 101 Q CA 0.790 56.553 55.803 -0.066 0.000 0.926 101 Q CB -0.391 28.237 28.738 -0.183 0.000 0.992 101 Q HN 0.760 nan 8.270 nan 0.000 0.506 102 H N -1.450 117.722 119.070 0.171 0.000 2.539 102 H HA 0.137 4.678 4.556 -0.024 0.000 0.269 102 H C -0.120 175.246 175.328 0.063 0.000 0.980 102 H CA -0.182 55.916 56.048 0.082 0.000 1.152 102 H CB 0.176 29.940 29.762 0.004 0.000 1.407 102 H HN 0.090 nan 8.280 nan 0.000 0.564 103 F N 0.715 120.769 119.950 0.174 0.000 2.382 103 F HA 0.175 4.688 4.527 -0.023 0.000 0.331 103 F C 0.976 176.851 175.800 0.125 0.000 1.121 103 F CA -0.708 57.401 58.000 0.183 0.000 1.183 103 F CB 0.850 40.042 39.000 0.320 0.000 1.207 103 F HN -0.094 nan 8.300 nan 0.000 0.555 104 I N 3.079 123.798 120.570 0.248 0.000 2.710 104 I HA 0.002 4.158 4.170 -0.024 0.000 0.286 104 I C -0.044 176.181 176.117 0.180 0.000 1.181 104 I CA -0.100 61.307 61.300 0.178 0.000 1.430 104 I CB 0.228 38.330 38.000 0.170 0.000 1.367 104 I HN 0.516 nan 8.210 nan 0.000 0.577 105 K N 5.906 126.381 120.400 0.126 0.000 2.270 105 K HA 0.024 4.330 4.320 -0.024 0.000 0.276 105 K C 0.792 177.441 176.600 0.082 0.000 1.023 105 K CA -0.366 55.975 56.287 0.091 0.000 0.955 105 K CB 1.136 33.675 32.500 0.065 0.000 0.975 105 K HN 0.420 nan 8.250 nan 0.000 0.471 106 K N 2.232 122.663 120.400 0.051 0.000 2.059 106 K HA -0.177 4.129 4.320 -0.024 0.000 0.212 106 K C 1.749 178.371 176.600 0.037 0.000 1.050 106 K CA 2.202 58.510 56.287 0.034 0.000 0.927 106 K CB -0.703 31.797 32.500 0.000 0.000 0.714 106 K HN 0.818 nan 8.250 nan 0.000 0.447 107 G N -0.250 108.570 108.800 0.032 0.000 2.470 107 G HA2 -0.195 3.750 3.960 -0.024 0.000 0.220 107 G HA3 -0.195 3.750 3.960 -0.024 0.000 0.220 107 G C 0.821 175.747 174.900 0.043 0.000 1.121 107 G CA 1.039 46.157 45.100 0.029 0.000 0.766 107 G HN 0.374 nan 8.290 nan 0.000 0.553 108 D N -0.255 120.183 120.400 0.062 0.000 2.339 108 D HA 0.094 4.719 4.640 -0.024 0.000 0.217 108 D C 2.489 178.857 176.300 0.114 0.000 1.050 108 D CA -0.155 53.889 54.000 0.074 0.000 0.856 108 D CB 0.497 41.340 40.800 0.071 0.000 0.922 108 D HN 0.135 nan 8.370 nan 0.000 0.518 109 V N 1.958 121.953 119.914 0.136 0.000 2.278 109 V HA -0.237 3.868 4.120 -0.024 0.000 0.251 109 V C -0.539 175.688 176.094 0.221 0.000 1.062 109 V CA 1.925 64.358 62.300 0.222 0.000 1.038 109 V CB -1.379 30.511 31.823 0.112 0.000 0.646 109 V HN 0.193 nan 8.190 nan 0.000 0.447 110 P HA -0.143 nan 4.420 nan 0.000 0.219 110 P C 1.520 178.886 177.300 0.109 0.000 1.146 110 P CA 1.262 64.423 63.100 0.102 0.000 0.808 110 P CB -0.154 31.579 31.700 0.057 0.000 0.779 111 R N -0.737 119.822 120.500 0.099 0.000 2.237 111 R HA 0.077 4.403 4.340 -0.024 0.000 0.219 111 R C 1.937 178.275 176.300 0.063 0.000 1.080 111 R CA 1.108 57.250 56.100 0.069 0.000 0.995 111 R CB -0.504 29.826 30.300 0.050 0.000 0.875 111 R HN 0.171 nan 8.270 nan 0.000 0.462 112 A N 0.699 123.582 122.820 0.105 0.000 2.147 112 A HA 0.165 4.471 4.320 -0.024 0.000 0.211 112 A C 0.866 178.500 177.584 0.083 0.000 1.160 112 A CA -0.151 51.899 52.037 0.022 0.000 0.781 112 A CB 0.154 19.069 19.000 -0.143 0.000 0.842 112 A HN 0.071 nan 8.150 nan 0.000 0.475 113 L N 0.529 121.875 121.223 0.204 0.000 2.461 113 L HA 0.070 4.396 4.340 -0.024 0.000 0.272 113 L C 0.363 177.293 176.870 0.101 0.000 1.197 113 L CA -0.133 54.829 54.840 0.204 0.000 0.836 113 L CB 0.059 42.222 42.059 0.174 0.000 1.105 113 L HN 0.458 nan 8.230 nan 0.000 0.477 114 N N 0.844 119.597 118.700 0.089 0.000 2.828 114 N HA -0.181 4.544 4.740 -0.024 0.000 0.248 114 N C -0.348 175.178 175.510 0.027 0.000 1.044 114 N CA 1.056 54.137 53.050 0.051 0.000 0.851 114 N CB -0.754 37.759 38.487 0.043 0.000 1.136 114 N HN 0.626 nan 8.380 nan 0.000 0.572 115 R N -0.071 120.438 120.500 0.015 0.000 2.854 115 R HA 0.593 4.919 4.340 -0.024 0.000 0.271 115 R C 0.495 176.775 176.300 -0.034 0.000 0.994 115 R CA -0.917 55.175 56.100 -0.013 0.000 0.945 115 R CB 1.474 31.760 30.300 -0.024 0.000 1.194 115 R HN -0.057 nan 8.270 nan 0.000 0.476 116 L N 1.073 122.272 121.223 -0.041 0.000 2.479 116 L HA 0.425 4.751 4.340 -0.024 0.000 0.270 116 L C 0.396 177.212 176.870 -0.090 0.000 1.236 116 L CA 0.058 54.866 54.840 -0.053 0.000 0.823 116 L CB 0.350 42.383 42.059 -0.045 0.000 1.098 116 L HN 0.760 nan 8.230 nan 0.000 0.500 117 A N 0.573 123.333 122.820 -0.100 0.000 2.602 117 A HA 0.784 5.090 4.320 -0.024 0.000 0.290 117 A C -0.958 176.557 177.584 -0.115 0.000 1.114 117 A CA -0.483 51.470 52.037 -0.139 0.000 0.683 117 A CB 1.910 20.784 19.000 -0.209 0.000 1.281 117 A HN 0.547 nan 8.150 nan 0.000 0.416 118 T N 1.203 115.680 114.554 -0.128 0.000 2.841 118 T HA 0.485 4.821 4.350 -0.024 0.000 0.285 118 T C -0.987 173.641 174.700 -0.121 0.000 0.991 118 T CA -0.268 61.766 62.100 -0.109 0.000 0.966 118 T CB 1.103 69.913 68.868 -0.097 0.000 0.962 118 T HN 0.788 nan 8.240 nan 0.000 0.438 119 L N 5.251 126.403 121.223 -0.117 0.000 2.315 119 L HA 0.525 4.851 4.340 -0.024 0.000 0.283 119 L C -0.719 176.086 176.870 -0.109 0.000 1.089 119 L CA -0.094 54.670 54.840 -0.127 0.000 0.833 119 L CB 0.382 42.332 42.059 -0.182 0.000 1.170 119 L HN 0.443 nan 8.230 nan 0.000 0.442 120 V N 5.833 125.690 119.914 -0.094 0.000 2.318 120 V HA 0.591 4.696 4.120 -0.024 0.000 0.271 120 V C 0.346 176.409 176.094 -0.053 0.000 1.030 120 V CA -0.122 62.133 62.300 -0.074 0.000 0.844 120 V CB 0.570 32.346 31.823 -0.078 0.000 1.015 120 V HN 0.967 nan 8.190 nan 0.000 0.460 121 T N 2.972 117.498 114.554 -0.047 0.000 2.647 121 T HA 0.755 5.091 4.350 -0.024 0.000 0.295 121 T C -0.487 174.206 174.700 -0.011 0.000 1.126 121 T CA 0.296 62.381 62.100 -0.024 0.000 1.040 121 T CB 2.237 71.077 68.868 -0.046 0.000 1.472 121 T HN 0.827 nan 8.240 nan 0.000 0.500 122 T N -1.168 113.391 114.554 0.009 0.000 2.883 122 T HA 0.719 5.055 4.350 -0.024 0.000 0.296 122 T C -1.477 173.237 174.700 0.023 0.000 1.117 122 T CA -0.597 61.510 62.100 0.011 0.000 1.006 122 T CB 1.346 70.224 68.868 0.016 0.000 1.191 122 T HN 0.431 nan 8.240 nan 0.000 0.508 123 V N 3.423 123.347 119.914 0.018 0.000 2.334 123 V HA 0.446 4.552 4.120 -0.024 0.000 0.281 123 V C 0.608 176.715 176.094 0.022 0.000 1.016 123 V CA -0.687 61.632 62.300 0.032 0.000 0.832 123 V CB 0.445 32.284 31.823 0.028 0.000 0.999 123 V HN 1.136 nan 8.190 nan 0.000 0.439 124 N N 4.243 122.964 118.700 0.035 0.000 2.698 124 N HA -0.237 4.489 4.740 -0.024 0.000 0.258 124 N C 1.153 176.630 175.510 -0.055 0.000 0.978 124 N CA 1.840 54.884 53.050 -0.009 0.000 0.777 124 N CB -0.912 37.566 38.487 -0.015 0.000 0.907 124 N HN 1.420 nan 8.380 nan 0.000 0.543 125 G N -2.395 106.386 108.800 -0.031 0.000 2.213 125 G HA2 -0.265 3.681 3.960 -0.024 0.000 0.236 125 G HA3 -0.265 3.681 3.960 -0.024 0.000 0.236 125 G C 0.265 175.148 174.900 -0.029 0.000 0.991 125 G CA 0.358 45.432 45.100 -0.043 0.000 0.629 125 G HN 0.619 nan 8.290 nan 0.000 0.517 126 T N 4.246 118.787 114.554 -0.021 0.000 2.727 126 T HA 0.509 4.845 4.350 -0.024 0.000 0.295 126 T C -2.253 172.439 174.700 -0.013 0.000 0.915 126 T CA -0.519 61.571 62.100 -0.017 0.000 1.066 126 T CB 1.727 70.586 68.868 -0.014 0.000 0.891 126 T HN 0.153 nan 8.240 nan 0.000 0.516 127 P HA 0.344 nan 4.420 nan 0.000 0.271 127 P C -0.570 176.718 177.300 -0.021 0.000 1.216 127 P CA -0.188 62.903 63.100 -0.016 0.000 0.776 127 P CB 0.533 32.224 31.700 -0.016 0.000 0.881 128 M N 2.236 121.820 119.600 -0.027 0.000 2.484 128 M HA 0.418 4.884 4.480 -0.024 0.000 0.289 128 M C -0.976 175.297 176.300 -0.046 0.000 1.206 128 M CA -0.636 54.644 55.300 -0.034 0.000 0.892 128 M CB 2.287 34.867 32.600 -0.034 0.000 1.712 128 M HN 0.062 nan 8.290 nan 0.000 0.462 129 L N 4.069 125.264 121.223 -0.048 0.000 2.305 129 L HA 0.588 4.914 4.340 -0.024 0.000 0.284 129 L C -1.035 175.798 176.870 -0.061 0.000 1.013 129 L CA -0.769 54.037 54.840 -0.058 0.000 0.819 129 L CB 1.377 43.405 42.059 -0.052 0.000 1.227 129 L HN 0.513 nan 8.230 nan 0.000 0.417 130 I N 2.157 122.680 120.570 -0.077 0.000 2.382 130 I HA 0.251 4.407 4.170 -0.024 0.000 0.286 130 I C 0.340 176.412 176.117 -0.075 0.000 1.002 130 I CA -0.287 60.966 61.300 -0.078 0.000 1.135 130 I CB 1.572 39.508 38.000 -0.106 0.000 1.288 130 I HN 0.509 nan 8.210 nan 0.000 0.448 131 S N 6.183 121.849 115.700 -0.058 0.000 2.549 131 S HA 0.231 4.687 4.470 -0.024 0.000 0.283 131 S C 0.148 174.719 174.600 -0.049 0.000 1.320 131 S CA -0.402 57.766 58.200 -0.052 0.000 1.058 131 S CB 0.764 63.940 63.200 -0.040 0.000 0.882 131 S HN 0.440 nan 8.310 nan 0.000 0.498 132 E N 0.953 121.122 120.200 -0.051 0.000 2.222 132 E HA 0.468 4.803 4.350 -0.024 0.000 0.267 132 E C 0.453 177.036 176.600 -0.028 0.000 0.884 132 E CA -0.762 55.616 56.400 -0.036 0.000 0.764 132 E CB 1.853 31.527 29.700 -0.043 0.000 1.169 132 E HN 0.652 nan 8.360 nan 0.000 0.413 133 G N 2.423 111.218 108.800 -0.009 0.000 2.611 133 G HA2 0.203 4.149 3.960 -0.024 0.000 0.273 133 G HA3 0.203 4.149 3.960 -0.024 0.000 0.273 133 G C -2.374 172.527 174.900 0.002 0.000 1.305 133 G CA -0.936 44.162 45.100 -0.003 0.000 1.010 133 G HN 0.241 nan 8.290 nan 0.000 0.509 134 P HA 0.077 nan 4.420 nan 0.000 0.262 134 P C -0.085 177.241 177.300 0.043 0.000 1.182 134 P CA 0.246 63.356 63.100 0.017 0.000 0.761 134 P CB 0.412 32.124 31.700 0.020 0.000 0.795 135 L N 4.012 125.270 121.223 0.058 0.000 2.371 135 L HA 0.274 4.600 4.340 -0.024 0.000 0.272 135 L C 1.059 178.041 176.870 0.187 0.000 1.124 135 L CA -0.079 54.841 54.840 0.134 0.000 0.816 135 L CB 0.362 42.505 42.059 0.140 0.000 1.129 135 L HN 0.272 nan 8.230 nan 0.000 0.448 136 K N 2.814 123.335 120.400 0.202 0.000 2.295 136 K HA 0.594 4.900 4.320 -0.024 0.000 0.239 136 K C -0.955 175.739 176.600 0.156 0.000 0.991 136 K CA -1.032 55.348 56.287 0.156 0.000 0.845 136 K CB 2.349 34.900 32.500 0.085 0.000 1.197 136 K HN 0.344 nan 8.250 nan 0.000 0.441 137 M N 1.898 121.503 119.600 0.010 0.000 2.181 137 M HA 0.227 4.693 4.480 -0.024 0.000 0.323 137 M C -1.003 175.231 176.300 -0.111 0.000 1.004 137 M CA -0.085 55.113 55.300 -0.170 0.000 0.941 137 M CB 1.214 33.604 32.600 -0.350 0.000 1.579 137 M HN 0.238 nan 8.290 nan 0.000 0.427 138 E N 3.549 123.689 120.200 -0.101 0.000 2.174 138 E HA 0.169 4.505 4.350 -0.024 0.000 0.282 138 E C 0.224 176.772 176.600 -0.087 0.000 0.992 138 E CA -0.225 56.139 56.400 -0.060 0.000 0.803 138 E CB 1.094 30.785 29.700 -0.016 0.000 1.090 138 E HN 0.638 nan 8.360 nan 0.000 0.396 139 E N 1.932 122.091 120.200 -0.069 0.000 2.110 139 E HA -0.092 4.244 4.350 -0.024 0.000 0.193 139 E C -0.132 176.440 176.600 -0.048 0.000 0.988 139 E CA 1.274 57.632 56.400 -0.070 0.000 0.804 139 E CB 0.238 29.905 29.700 -0.054 0.000 0.745 139 E HN 0.332 nan 8.360 nan 0.000 0.458 140 K N -0.390 119.996 120.400 -0.024 0.000 2.427 140 K HA 0.657 4.962 4.320 -0.024 0.000 0.252 140 K C -1.058 175.554 176.600 0.020 0.000 0.931 140 K CA -0.508 55.778 56.287 -0.002 0.000 0.793 140 K CB 2.688 35.188 32.500 0.000 0.000 1.211 140 K HN -0.082 nan 8.250 nan 0.000 0.426 141 A N 1.739 124.591 122.820 0.054 0.000 2.371 141 A HA 0.699 5.005 4.320 -0.024 0.000 0.311 141 A C -0.827 176.835 177.584 0.130 0.000 1.068 141 A CA -0.611 51.489 52.037 0.105 0.000 0.744 141 A CB 1.467 20.553 19.000 0.143 0.000 1.239 141 A HN 0.546 nan 8.150 nan 0.000 0.435 142 T N 2.180 116.803 114.554 0.114 0.000 2.841 142 T HA 0.697 5.033 4.350 -0.024 0.000 0.283 142 T C -1.087 173.685 174.700 0.119 0.000 1.000 142 T CA -0.094 62.015 62.100 0.015 0.000 0.977 142 T CB 0.741 69.591 68.868 -0.029 0.000 0.979 142 T HN 0.690 nan 8.240 nan 0.000 0.446 143 Y N -0.482 119.810 120.300 -0.013 0.000 2.597 143 Y HA 0.789 5.324 4.550 -0.024 0.000 0.340 143 Y C -1.080 174.788 175.900 -0.054 0.000 1.097 143 Y CA -1.600 56.481 58.100 -0.031 0.000 1.037 143 Y CB 0.908 39.347 38.460 -0.035 0.000 1.305 143 Y HN 0.415 nan 8.280 nan 0.000 0.463 144 V N 3.192 123.161 119.914 0.092 0.000 2.370 144 V HA 0.282 4.388 4.120 -0.024 0.000 0.279 144 V C -0.740 175.370 176.094 0.026 0.000 1.029 144 V CA -0.242 62.052 62.300 -0.010 0.000 0.870 144 V CB 0.600 32.408 31.823 -0.024 0.000 0.984 144 V HN 0.975 nan 8.190 nan 0.000 0.451 145 H N 6.783 125.755 119.070 -0.164 0.000 2.488 145 H HA 0.388 4.930 4.556 -0.024 0.000 0.322 145 H C -0.459 174.793 175.328 -0.126 0.000 1.078 145 H CA -0.770 55.173 56.048 -0.175 0.000 1.260 145 H CB 1.285 30.879 29.762 -0.281 0.000 1.425 145 H HN 0.672 nan 8.280 nan 0.000 0.471 146 K N 5.385 125.464 120.400 -0.535 0.000 2.248 146 K HA 0.202 4.508 4.320 -0.024 0.000 0.281 146 K C -0.498 175.711 176.600 -0.651 0.000 1.054 146 K CA -0.629 55.395 56.287 -0.438 0.000 0.903 146 K CB 0.793 33.174 32.500 -0.199 0.000 1.077 146 K HN 0.599 nan 8.250 nan 0.000 0.474 147 K N 2.177 122.334 120.400 -0.406 0.000 2.117 147 K HA 0.127 4.433 4.320 -0.024 0.000 0.240 147 K C 1.022 177.585 176.600 -0.062 0.000 1.031 147 K CA -0.808 55.368 56.287 -0.186 0.000 0.909 147 K CB 0.400 32.882 32.500 -0.030 0.000 1.097 147 K HN 0.505 nan 8.250 nan 0.000 0.492 148 N N 1.759 120.478 118.700 0.032 0.000 2.149 148 N HA -0.182 4.544 4.740 -0.024 0.000 0.188 148 N C 1.074 176.597 175.510 0.022 0.000 1.019 148 N CA 1.692 54.767 53.050 0.042 0.000 0.857 148 N CB -0.420 38.112 38.487 0.074 0.000 0.997 148 N HN 0.637 nan 8.380 nan 0.000 0.426 149 D N -1.276 119.137 120.400 0.021 0.000 2.312 149 D HA 0.035 4.660 4.640 -0.024 0.000 0.211 149 D C 1.368 177.666 176.300 -0.004 0.000 0.964 149 D CA 1.264 55.272 54.000 0.013 0.000 0.877 149 D CB -0.265 40.547 40.800 0.020 0.000 0.924 149 D HN 0.323 nan 8.370 nan 0.000 0.515 150 G N -0.413 108.374 108.800 -0.022 0.000 2.352 150 G HA2 -0.223 3.723 3.960 -0.024 0.000 0.204 150 G HA3 -0.223 3.723 3.960 -0.024 0.000 0.204 150 G C 0.580 175.449 174.900 -0.051 0.000 1.004 150 G CA 0.225 45.305 45.100 -0.034 0.000 0.648 150 G HN 0.772 nan 8.290 nan 0.000 0.491 151 T N 0.593 115.120 114.554 -0.046 0.000 2.795 151 T HA 0.511 4.847 4.350 -0.024 0.000 0.314 151 T C 0.478 175.119 174.700 -0.098 0.000 1.069 151 T CA 1.222 63.288 62.100 -0.056 0.000 1.071 151 T CB 1.396 70.242 68.868 -0.037 0.000 0.988 151 T HN 1.536 nan 8.240 nan 0.000 0.543 152 T N -1.662 112.829 114.554 -0.105 0.000 2.907 152 T HA 0.675 5.010 4.350 -0.024 0.000 0.292 152 T C -0.330 174.274 174.700 -0.160 0.000 1.043 152 T CA -0.659 61.354 62.100 -0.146 0.000 1.003 152 T CB 1.441 70.237 68.868 -0.120 0.000 1.084 152 T HN 1.368 nan 8.240 nan 0.000 0.483 153 V N -1.180 118.604 119.914 -0.217 0.000 2.789 153 V HA 0.654 4.760 4.120 -0.024 0.000 0.311 153 V C -1.211 174.717 176.094 -0.276 0.000 1.073 153 V CA -1.043 61.086 62.300 -0.285 0.000 0.921 153 V CB 1.933 33.452 31.823 -0.507 0.000 1.009 153 V HN 0.907 nan 8.190 nan 0.000 0.426 154 D N 4.232 124.482 120.400 -0.251 0.000 2.277 154 D HA 0.553 5.178 4.640 -0.024 0.000 0.249 154 D C -0.374 175.726 176.300 -0.333 0.000 1.134 154 D CA 0.281 54.135 54.000 -0.243 0.000 0.863 154 D CB 1.887 42.586 40.800 -0.169 0.000 1.143 154 D HN 0.563 nan 8.370 nan 0.000 0.458 155 L N 1.728 122.691 121.223 -0.434 0.000 2.329 155 L HA 0.449 4.774 4.340 -0.024 0.000 0.279 155 L C 0.300 176.915 176.870 -0.426 0.000 1.014 155 L CA -0.563 53.999 54.840 -0.464 0.000 0.814 155 L CB 1.869 43.608 42.059 -0.533 0.000 1.257 155 L HN 0.126 nan 8.230 nan 0.000 0.424 156 T N 2.335 116.812 114.554 -0.129 0.000 2.848 156 T HA 0.588 4.923 4.350 -0.024 0.000 0.285 156 T C -0.395 174.391 174.700 0.142 0.000 0.995 156 T CA -0.536 61.548 62.100 -0.026 0.000 0.970 156 T CB 2.073 70.930 68.868 -0.018 0.000 0.976 156 T HN 0.432 nan 8.240 nan 0.000 0.441 157 V N -0.174 119.805 119.914 0.109 0.000 3.001 157 V HA 0.738 4.844 4.120 -0.024 0.000 0.314 157 V C -0.923 175.194 176.094 0.037 0.000 1.099 157 V CA -1.130 61.219 62.300 0.082 0.000 0.989 157 V CB 2.146 34.012 31.823 0.072 0.000 1.040 157 V HN 0.671 nan 8.190 nan 0.000 0.434 158 D N 1.299 121.697 120.400 -0.004 0.000 2.210 158 D HA 0.375 5.001 4.640 -0.024 0.000 0.249 158 D C -0.364 175.893 176.300 -0.071 0.000 1.062 158 D CA 0.235 54.214 54.000 -0.034 0.000 0.891 158 D CB 1.241 42.016 40.800 -0.041 0.000 1.186 158 D HN 0.813 nan 8.370 nan 0.000 0.432 159 Q N -0.489 119.248 119.800 -0.106 0.000 2.398 159 Q HA -0.079 4.246 4.340 -0.024 0.000 0.355 159 Q C -1.292 174.576 176.000 -0.220 0.000 1.334 159 Q CA 0.431 56.116 55.803 -0.196 0.000 0.993 159 Q CB -0.936 27.674 28.738 -0.214 0.000 1.112 159 Q HN 0.525 nan 8.270 nan 0.000 0.305 160 A N 1.995 124.695 122.820 -0.200 0.000 2.356 160 A HA 0.673 4.979 4.320 -0.024 0.000 0.310 160 A C -1.006 176.493 177.584 -0.142 0.000 1.075 160 A CA -0.708 51.249 52.037 -0.133 0.000 0.746 160 A CB 0.813 19.814 19.000 0.002 0.000 1.221 160 A HN 0.425 nan 8.150 nan 0.000 0.443 161 W N 1.397 122.703 121.300 0.009 0.000 2.181 161 W HA 0.522 5.167 4.660 -0.024 0.000 0.335 161 W C 0.899 177.425 176.519 0.012 0.000 1.310 161 W CA 0.282 57.634 57.345 0.011 0.000 1.226 161 W CB 0.606 30.074 29.460 0.013 0.000 1.155 161 W HN 0.536 nan 8.180 nan 0.000 0.565 162 R N 1.821 122.479 120.500 0.263 0.000 2.513 162 R HA 0.641 4.967 4.340 -0.024 0.000 0.301 162 R C -0.177 176.209 176.300 0.143 0.000 0.968 162 R CA -0.729 55.465 56.100 0.157 0.000 0.872 162 R CB 1.734 32.093 30.300 0.099 0.000 1.177 162 R HN 0.694 nan 8.270 nan 0.000 0.444 163 G N 1.813 110.677 108.800 0.108 0.000 2.667 163 G HA2 0.250 4.195 3.960 -0.024 0.000 0.298 163 G HA3 0.250 4.195 3.960 -0.024 0.000 0.298 163 G C -1.424 173.506 174.900 0.050 0.000 1.377 163 G CA -0.683 44.459 45.100 0.071 0.000 0.964 163 G HN 0.394 nan 8.290 nan 0.000 0.493 164 K N 0.411 120.832 120.400 0.034 0.000 2.412 164 K HA 0.559 4.865 4.320 -0.024 0.000 0.281 164 K C 0.367 176.975 176.600 0.014 0.000 1.027 164 K CA 0.536 56.838 56.287 0.025 0.000 0.989 164 K CB 0.484 32.995 32.500 0.018 0.000 0.935 164 K HN 0.973 nan 8.250 nan 0.000 0.475 165 G N 2.473 111.282 108.800 0.015 0.000 2.328 165 G HA2 0.133 4.079 3.960 -0.024 0.000 0.295 165 G HA3 0.133 4.079 3.960 -0.024 0.000 0.295 165 G C -1.848 173.055 174.900 0.005 0.000 1.413 165 G CA -0.739 44.362 45.100 0.001 0.000 0.817 165 G HN 0.452 nan 8.290 nan 0.000 0.546 166 E N 0.041 120.236 120.200 -0.008 0.000 2.145 166 E HA 0.583 4.919 4.350 -0.024 0.000 0.262 166 E C 0.315 176.906 176.600 -0.016 0.000 0.883 166 E CA -0.329 56.069 56.400 -0.003 0.000 0.748 166 E CB 1.519 31.217 29.700 -0.004 0.000 1.140 166 E HN 0.829 nan 8.360 nan 0.000 0.417 167 G N 1.904 110.705 108.800 0.002 0.000 2.667 167 G HA2 0.790 4.736 3.960 -0.024 0.000 0.310 167 G HA3 0.790 4.736 3.960 -0.024 0.000 0.310 167 G C -0.675 174.240 174.900 0.024 0.000 1.259 167 G CA -0.507 44.588 45.100 -0.008 0.000 1.019 167 G HN 0.318 nan 8.290 nan 0.000 0.496 168 L N -0.419 120.823 121.223 0.032 0.000 2.376 168 L HA 0.415 4.741 4.340 -0.024 0.000 0.258 168 L C -2.403 174.516 176.870 0.081 0.000 1.013 168 L CA -1.975 52.895 54.840 0.049 0.000 0.822 168 L CB 2.708 44.786 42.059 0.032 0.000 1.388 168 L HN 0.276 nan 8.230 nan 0.000 0.413 169 P HA 0.126 nan 4.420 nan 0.000 0.264 169 P C 0.641 178.008 177.300 0.112 0.000 1.183 169 P CA 0.921 64.085 63.100 0.106 0.000 0.763 169 P CB 0.601 32.356 31.700 0.091 0.000 0.807 170 G N 2.283 111.170 108.800 0.143 0.000 2.213 170 G HA2 -0.313 3.633 3.960 -0.024 0.000 0.236 170 G HA3 -0.313 3.633 3.960 -0.024 0.000 0.236 170 G C 0.923 175.906 174.900 0.138 0.000 0.991 170 G CA 0.241 45.428 45.100 0.145 0.000 0.629 170 G HN 0.475 nan 8.290 nan 0.000 0.517 171 M N 0.547 120.228 119.600 0.136 0.000 2.562 171 M HA 0.131 4.597 4.480 -0.024 0.000 0.257 171 M C 1.393 177.827 176.300 0.222 0.000 1.099 171 M CA 0.276 55.643 55.300 0.112 0.000 1.099 171 M CB -0.075 32.526 32.600 0.002 0.000 1.427 171 M HN 0.367 nan 8.290 nan 0.000 0.489 172 C N 1.227 120.703 119.300 0.292 0.000 2.641 172 C HA 0.215 4.661 4.460 -0.024 0.000 0.412 172 C C 1.857 176.935 174.990 0.147 0.000 1.312 172 C CA 1.007 60.173 59.018 0.247 0.000 1.838 172 C CB -0.289 27.549 27.740 0.164 0.000 2.682 172 C HN 0.925 nan 8.230 nan 0.000 0.627 173 G N 1.873 110.737 108.800 0.107 0.000 2.225 173 G HA2 -0.123 3.823 3.960 -0.024 0.000 0.254 173 G HA3 -0.123 3.823 3.960 -0.024 0.000 0.254 173 G C 0.481 175.435 174.900 0.090 0.000 0.988 173 G CA 0.309 45.451 45.100 0.069 0.000 0.625 173 G HN 1.325 nan 8.290 nan 0.000 0.527 174 G N 0.181 109.043 108.800 0.104 0.000 2.636 174 G HA2 0.635 4.581 3.960 -0.024 0.000 0.246 174 G HA3 0.635 4.581 3.960 -0.024 0.000 0.246 174 G C 0.302 175.238 174.900 0.060 0.000 1.216 174 G CA 0.682 45.818 45.100 0.060 0.000 0.854 174 G HN 1.598 nan 8.290 nan 0.000 0.572 175 A N 0.050 122.875 122.820 0.008 0.000 2.317 175 A HA 0.602 4.907 4.320 -0.024 0.000 0.327 175 A C -0.517 177.020 177.584 -0.077 0.000 1.178 175 A CA -0.569 51.453 52.037 -0.025 0.000 0.817 175 A CB 1.424 20.378 19.000 -0.076 0.000 1.189 175 A HN 0.803 nan 8.150 nan 0.000 0.489 176 L N 3.445 124.613 121.223 -0.092 0.000 2.290 176 L HA 0.579 4.905 4.340 -0.024 0.000 0.284 176 L C -0.670 176.055 176.870 -0.241 0.000 1.078 176 L CA 0.190 54.934 54.840 -0.161 0.000 0.815 176 L CB 1.272 43.224 42.059 -0.179 0.000 1.162 176 L HN 0.389 nan 8.230 nan 0.000 0.435 177 V N 4.588 124.366 119.914 -0.226 0.000 2.444 177 V HA 0.395 4.500 4.120 -0.024 0.000 0.294 177 V C 0.206 176.166 176.094 -0.223 0.000 1.022 177 V CA -0.604 61.561 62.300 -0.225 0.000 0.850 177 V CB 1.621 33.336 31.823 -0.179 0.000 0.992 177 V HN 0.875 nan 8.190 nan 0.000 0.426 178 S N 2.911 118.468 115.700 -0.238 0.000 2.562 178 S HA 0.080 4.536 4.470 -0.024 0.000 0.281 178 S C 1.525 176.041 174.600 -0.141 0.000 1.333 178 S CA 0.184 58.255 58.200 -0.214 0.000 1.052 178 S CB 1.011 64.088 63.200 -0.205 0.000 0.884 178 S HN 1.101 nan 8.310 nan 0.000 0.506 179 S N 3.455 119.084 115.700 -0.119 0.000 2.515 179 S HA -0.022 4.434 4.470 -0.024 0.000 0.231 179 S C 0.679 175.241 174.600 -0.064 0.000 0.987 179 S CA 0.057 58.208 58.200 -0.083 0.000 0.936 179 S CB -0.433 62.725 63.200 -0.069 0.000 0.766 179 S HN 0.713 nan 8.310 nan 0.000 0.528 180 N N 2.473 121.133 118.700 -0.066 0.000 2.402 180 N HA 0.129 4.855 4.740 -0.024 0.000 0.259 180 N C 0.688 176.177 175.510 -0.034 0.000 1.167 180 N CA 0.071 53.096 53.050 -0.043 0.000 0.949 180 N CB 0.573 39.038 38.487 -0.037 0.000 1.212 180 N HN 0.490 nan 8.380 nan 0.000 0.493 181 Q N 1.100 120.884 119.800 -0.026 0.000 2.364 181 Q HA -0.102 4.224 4.340 -0.024 0.000 0.207 181 Q C 1.529 177.524 176.000 -0.008 0.000 0.970 181 Q CA 1.210 57.002 55.803 -0.018 0.000 0.888 181 Q CB 0.100 28.828 28.738 -0.017 0.000 0.951 181 Q HN 0.766 nan 8.270 nan 0.000 0.469 182 S N 0.656 116.353 115.700 -0.006 0.000 2.489 182 S HA -0.041 4.415 4.470 -0.024 0.000 0.228 182 S C 1.561 176.165 174.600 0.007 0.000 0.995 182 S CA 0.326 58.527 58.200 0.002 0.000 0.934 182 S CB -0.346 62.856 63.200 0.003 0.000 0.771 182 S HN 0.515 nan 8.310 nan 0.000 0.522 183 I N -2.125 118.448 120.570 0.004 0.000 3.856 183 I HA 0.469 4.625 4.170 -0.024 0.000 0.333 183 I C -0.289 175.836 176.117 0.013 0.000 1.525 183 I CA -0.738 60.569 61.300 0.012 0.000 1.173 183 I CB -0.543 37.466 38.000 0.015 0.000 1.175 183 I HN -0.053 nan 8.210 nan 0.000 0.424 184 Q N 1.468 121.275 119.800 0.011 0.000 2.453 184 Q HA -0.270 4.055 4.340 -0.024 0.000 0.294 184 Q C -0.094 175.910 176.000 0.007 0.000 1.295 184 Q CA 1.165 56.981 55.803 0.022 0.000 0.853 184 Q CB -2.581 26.190 28.738 0.056 0.000 1.193 184 Q HN 0.933 nan 8.270 nan 0.000 0.461 185 N N -2.473 116.211 118.700 -0.026 0.000 2.725 185 N HA -0.206 4.520 4.740 -0.024 0.000 0.251 185 N C -0.208 175.253 175.510 -0.081 0.000 1.031 185 N CA 0.533 53.545 53.050 -0.063 0.000 0.720 185 N CB -0.738 37.707 38.487 -0.070 0.000 0.930 185 N HN 0.740 nan 8.380 nan 0.000 0.543 186 A N 0.159 122.940 122.820 -0.065 0.000 2.520 186 A HA 0.301 4.607 4.320 -0.024 0.000 0.235 186 A C 0.748 178.230 177.584 -0.171 0.000 1.065 186 A CA -0.057 51.940 52.037 -0.066 0.000 0.764 186 A CB 0.272 19.262 19.000 -0.016 0.000 1.002 186 A HN 0.412 nan 8.150 nan 0.000 0.502 187 I N 2.129 122.540 120.570 -0.265 0.000 2.533 187 I HA -0.015 4.141 4.170 -0.024 0.000 0.284 187 I C 0.816 176.738 176.117 -0.324 0.000 1.109 187 I CA 0.247 61.268 61.300 -0.465 0.000 1.412 187 I CB 0.518 37.904 38.000 -1.023 0.000 1.396 187 I HN 0.623 nan 8.210 nan 0.000 0.543 188 L N 5.796 126.864 121.223 -0.259 0.000 2.556 188 L HA 0.429 4.755 4.340 -0.024 0.000 0.226 188 L C 1.012 177.999 176.870 0.195 0.000 1.089 188 L CA 0.096 54.859 54.840 -0.127 0.000 0.864 188 L CB -0.091 41.526 42.059 -0.736 0.000 1.067 188 L HN 0.902 nan 8.230 nan 0.000 0.477 189 G N -0.070 108.798 108.800 0.114 0.000 2.351 189 G HA2 0.219 4.164 3.960 -0.024 0.000 0.279 189 G HA3 0.219 4.164 3.960 -0.024 0.000 0.279 189 G C -1.906 173.102 174.900 0.179 0.000 1.297 189 G CA -0.733 44.526 45.100 0.265 0.000 0.886 189 G HN -0.210 nan 8.290 nan 0.000 0.493 190 I N 0.895 121.576 120.570 0.184 0.000 2.466 190 I HA 0.331 4.487 4.170 -0.024 0.000 0.289 190 I C -0.087 176.105 176.117 0.126 0.000 1.026 190 I CA -0.779 60.606 61.300 0.142 0.000 1.078 190 I CB 1.310 39.381 38.000 0.118 0.000 1.249 190 I HN 0.711 nan 8.210 nan 0.000 0.429 191 H N 5.616 124.703 119.070 0.028 0.000 3.004 191 H HA 0.238 4.780 4.556 -0.024 0.000 0.316 191 H C 0.673 175.998 175.328 -0.005 0.000 1.014 191 H CA 0.447 56.499 56.048 0.007 0.000 1.454 191 H CB 0.989 30.753 29.762 0.002 0.000 1.472 191 H HN 0.386 nan 8.280 nan 0.000 0.571 192 V N 1.530 121.112 119.914 -0.552 0.000 3.480 192 V HA 0.658 4.763 4.120 -0.024 0.000 0.263 192 V C 0.524 176.229 176.094 -0.649 0.000 1.442 192 V CA 0.441 62.488 62.300 -0.421 0.000 1.053 192 V CB -0.352 31.296 31.823 -0.292 0.000 0.846 192 V HN 0.819 nan 8.190 nan 0.000 0.440 193 A N -0.824 121.464 122.820 -0.888 0.000 2.610 193 A HA 0.935 5.241 4.320 -0.024 0.000 0.291 193 A C -0.369 177.035 177.584 -0.299 0.000 1.086 193 A CA -0.065 51.622 52.037 -0.583 0.000 0.677 193 A CB 1.233 19.753 19.000 -0.799 0.000 1.278 193 A HN 1.493 nan 8.150 nan 0.000 0.414 194 G N -1.227 107.530 108.800 -0.072 0.000 2.703 194 G HA2 0.904 4.849 3.960 -0.024 0.000 0.294 194 G HA3 0.904 4.849 3.960 -0.024 0.000 0.294 194 G C -0.447 174.479 174.900 0.044 0.000 1.451 194 G CA 0.221 45.353 45.100 0.054 0.000 0.869 194 G HN 2.317 nan 8.290 nan 0.000 0.516 195 G N -0.849 107.980 108.800 0.047 0.000 2.384 195 G HA2 0.455 4.401 3.960 -0.024 0.000 0.300 195 G HA3 0.455 4.401 3.960 -0.024 0.000 0.300 195 G C -0.108 174.813 174.900 0.035 0.000 1.582 195 G CA -0.029 45.094 45.100 0.039 0.000 0.875 195 G HN 1.467 nan 8.290 nan 0.000 0.628 196 N N -0.175 118.542 118.700 0.029 0.000 2.716 196 N HA -0.243 4.483 4.740 -0.024 0.000 0.250 196 N C 0.871 176.396 175.510 0.026 0.000 1.033 196 N CA 0.728 53.793 53.050 0.025 0.000 0.727 196 N CB -0.660 37.841 38.487 0.024 0.000 0.950 196 N HN 1.426 nan 8.380 nan 0.000 0.541 197 S N -1.407 114.309 115.700 0.027 0.000 3.561 197 S HA -0.205 4.251 4.470 -0.024 0.000 0.318 197 S C -0.204 174.414 174.600 0.031 0.000 1.181 197 S CA 1.058 59.273 58.200 0.025 0.000 0.916 197 S CB -0.811 62.400 63.200 0.018 0.000 0.966 197 S HN 0.653 nan 8.310 nan 0.000 0.550 198 I N 0.959 121.553 120.570 0.041 0.000 2.647 198 I HA 0.573 4.728 4.170 -0.024 0.000 0.295 198 I C -0.927 175.232 176.117 0.071 0.000 1.078 198 I CA -0.998 60.332 61.300 0.050 0.000 1.048 198 I CB 1.705 39.733 38.000 0.046 0.000 1.239 198 I HN 0.159 nan 8.210 nan 0.000 0.421 199 L N 7.203 128.481 121.223 0.092 0.000 2.346 199 L HA 0.627 4.953 4.340 -0.024 0.000 0.276 199 L C -0.863 176.093 176.870 0.142 0.000 1.006 199 L CA -0.912 54.029 54.840 0.169 0.000 0.817 199 L CB 2.075 44.230 42.059 0.160 0.000 1.272 199 L HN 0.262 nan 8.230 nan 0.000 0.421 200 V N 2.004 121.964 119.914 0.077 0.000 2.487 200 V HA 0.759 4.865 4.120 -0.024 0.000 0.298 200 V C -0.212 175.855 176.094 -0.044 0.000 1.028 200 V CA -0.500 61.797 62.300 -0.005 0.000 0.860 200 V CB 1.730 33.480 31.823 -0.122 0.000 0.991 200 V HN 0.843 nan 8.190 nan 0.000 0.427 201 A N 3.868 126.760 122.820 0.119 0.000 2.343 201 A HA 0.775 5.081 4.320 -0.024 0.000 0.308 201 A C -0.495 177.209 177.584 0.200 0.000 1.092 201 A CA -0.869 51.265 52.037 0.161 0.000 0.751 201 A CB 1.350 20.503 19.000 0.254 0.000 1.203 201 A HN 0.777 nan 8.150 nan 0.000 0.452 202 K N 2.073 122.536 120.400 0.105 0.000 2.416 202 K HA 0.251 4.557 4.320 -0.024 0.000 0.283 202 K C -0.231 176.466 176.600 0.161 0.000 1.037 202 K CA -0.219 56.115 56.287 0.079 0.000 0.995 202 K CB 0.130 32.644 32.500 0.023 0.000 0.938 202 K HN 0.673 nan 8.250 nan 0.000 0.475 203 L N 5.476 126.740 121.223 0.068 0.000 2.559 203 L HA 0.175 4.501 4.340 -0.024 0.000 0.274 203 L C -1.187 175.751 176.870 0.113 0.000 1.205 203 L CA 0.558 55.482 54.840 0.140 0.000 0.907 203 L CB 0.469 42.443 42.059 -0.141 0.000 1.153 203 L HN 0.443 nan 8.230 nan 0.000 0.490 204 V N 4.721 124.762 119.914 0.212 0.000 2.483 204 V HA 0.504 4.610 4.120 -0.024 0.000 0.297 204 V C 0.175 176.350 176.094 0.135 0.000 1.027 204 V CA -0.182 62.163 62.300 0.076 0.000 0.855 204 V CB 1.656 33.543 31.823 0.106 0.000 0.995 204 V HN 0.958 nan 8.190 nan 0.000 0.424 205 T N 0.881 115.394 114.554 -0.070 0.000 2.944 205 T HA 0.378 4.714 4.350 -0.024 0.000 0.284 205 T C 0.813 175.410 174.700 -0.172 0.000 1.010 205 T CA -0.524 61.572 62.100 -0.007 0.000 1.025 205 T CB 1.840 70.697 68.868 -0.020 0.000 1.079 205 T HN 0.514 nan 8.240 nan 0.000 0.516 206 Q N -0.006 119.826 119.800 0.054 0.000 2.112 206 Q HA -0.194 4.132 4.340 -0.024 0.000 0.206 206 Q C 1.964 177.959 176.000 -0.009 0.000 0.987 206 Q CA 1.992 57.874 55.803 0.130 0.000 0.858 206 Q CB -0.192 28.649 28.738 0.171 0.000 0.905 206 Q HN 0.763 nan 8.270 nan 0.000 0.420 207 E N 0.073 120.234 120.200 -0.064 0.000 2.204 207 E HA -0.154 4.181 4.350 -0.024 0.000 0.195 207 E C 1.686 178.189 176.600 -0.161 0.000 0.990 207 E CA 1.021 57.374 56.400 -0.078 0.000 0.821 207 E CB -0.047 29.616 29.700 -0.060 0.000 0.750 207 E HN 0.364 nan 8.360 nan 0.000 0.477 208 M N -0.681 118.730 119.600 -0.315 0.000 2.374 208 M HA -0.078 4.387 4.480 -0.024 0.000 0.264 208 M C 0.877 176.927 176.300 -0.417 0.000 1.067 208 M CA 0.898 55.960 55.300 -0.397 0.000 1.103 208 M CB -0.074 32.221 32.600 -0.509 0.000 1.402 208 M HN 0.096 nan 8.290 nan 0.000 0.444 209 F N 0.491 120.316 119.950 -0.207 0.000 2.604 209 F HA -0.105 4.407 4.527 -0.025 0.000 0.298 209 F C 2.194 177.849 175.800 -0.240 0.000 1.131 209 F CA 0.807 58.650 58.000 -0.262 0.000 1.457 209 F CB -0.880 37.956 39.000 -0.274 0.000 1.095 209 F HN 0.215 nan 8.300 nan 0.000 0.574 210 Q N 0.060 119.832 119.800 -0.047 0.000 2.291 210 Q HA -0.179 4.146 4.340 -0.024 0.000 0.206 210 Q C 1.163 177.099 176.000 -0.108 0.000 0.976 210 Q CA 1.180 56.941 55.803 -0.070 0.000 0.875 210 Q CB -0.599 28.105 28.738 -0.057 0.000 0.927 210 Q HN 0.538 nan 8.270 nan 0.000 0.450 211 N N 1.140 119.757 118.700 -0.139 0.000 2.626 211 N HA 0.075 4.801 4.740 -0.024 0.000 0.193 211 N C 0.223 175.591 175.510 -0.237 0.000 1.213 211 N CA 0.367 53.325 53.050 -0.153 0.000 0.914 211 N CB -0.620 37.779 38.487 -0.147 0.000 0.994 211 N HN 0.304 nan 8.380 nan 0.000 0.447 212 I N 0.000 120.394 120.570 -0.293 0.000 2.984 212 I HA 0.000 4.156 4.170 -0.024 0.000 0.288 212 I CA 0.000 61.013 61.300 -0.478 0.000 1.566 212 I CB 0.000 37.834 38.000 -0.277 0.000 1.214 212 I HN 0.000 nan 8.210 nan 0.000 0.494