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 2dut_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEQVSASIGN FTVDLFNKLN ETNRDKNIFF SPWSISSALA LTYLAAKGST DATA SEQUENCE AREMAEVLHF XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXIHSGFKE DATA SEQUENCE LLTAFNKPRN NYSLRSANRI YVEKTYALLP TYLQLSKKYY KAEPQKVNFK DATA SEQUENCE TAPEQSRKEI NTWVEKQTES KIKNLLSSDD VKATTRLILV NAIYFKAEWE DATA SEQUENCE VKFQAEKTSI QPFRLXKNKS KPVKMMYMRD TFPVLIMEKM NFKMIELPYV DATA SEQUENCE KRELSMFILL PDDXXXXXTG LEQLERELTY ERLSEWADSK MMTETLVDLH DATA SEQUENCE LPKFSLEDRI DLRDTLRNMG MTTAFTTNAD FRGMTDXXXL AISKVIHQSF DATA SEQUENCE VAVDEKGTEA AAATAVIISF TTSVXXHVLK FKVDHPFHFF IRHNKSKTIL DATA SEQUENCE FFGRFCCPVE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.276 176.300 -0.040 0.000 1.140 1 M CA 0.000 55.263 55.300 -0.062 0.000 0.988 1 M CB 0.000 32.568 32.600 -0.054 0.000 1.302 2 E N 1.046 121.238 120.200 -0.014 0.000 2.511 2 E HA 0.402 4.752 4.350 -0.000 0.000 0.196 2 E C 1.657 178.260 176.600 0.005 0.000 1.066 2 E CA 2.197 58.603 56.400 0.010 0.000 0.871 2 E CB -0.949 28.764 29.700 0.022 0.000 0.863 2 E HN 1.535 nan 8.360 nan 0.000 0.520 3 Q N -0.515 119.272 119.800 -0.021 0.000 2.324 3 Q HA 0.305 4.645 4.340 -0.000 0.000 0.207 3 Q C 2.562 178.534 176.000 -0.046 0.000 0.928 3 Q CA 0.988 56.776 55.803 -0.024 0.000 0.890 3 Q CB -0.354 28.365 28.738 -0.032 0.000 1.001 3 Q HN 0.517 nan 8.270 nan 0.000 0.517 4 V N 1.214 121.073 119.914 -0.091 0.000 2.379 4 V HA -0.194 3.926 4.120 -0.000 0.000 0.245 4 V C 2.537 178.588 176.094 -0.072 0.000 1.044 4 V CA 1.973 64.189 62.300 -0.139 0.000 1.036 4 V CB -0.432 31.212 31.823 -0.298 0.000 0.664 4 V HN 0.602 nan 8.190 nan 0.000 0.453 5 S N 0.765 116.438 115.700 -0.045 0.000 2.419 5 S HA -0.192 4.278 4.470 -0.000 0.000 0.235 5 S C 2.135 176.672 174.600 -0.105 0.000 1.019 5 S CA 1.488 59.682 58.200 -0.010 0.000 0.982 5 S CB -0.432 62.794 63.200 0.044 0.000 0.789 5 S HN 0.668 nan 8.310 nan 0.000 0.490 6 A N 1.064 123.827 122.820 -0.096 0.000 1.930 6 A HA 0.014 4.334 4.320 -0.000 0.000 0.215 6 A C 2.244 179.631 177.584 -0.328 0.000 1.176 6 A CA 1.511 53.423 52.037 -0.209 0.000 0.632 6 A CB -0.990 18.003 19.000 -0.011 0.000 0.819 6 A HN 0.486 nan 8.150 nan 0.000 0.445 7 S N 0.370 115.992 115.700 -0.129 0.000 2.365 7 S HA -0.213 4.257 4.470 -0.000 0.000 0.221 7 S C 1.947 176.475 174.600 -0.120 0.000 1.037 7 S CA 1.758 59.937 58.200 -0.037 0.000 1.060 7 S CB -0.667 62.630 63.200 0.162 0.000 0.974 7 S HN 0.463 nan 8.310 nan 0.000 0.427 8 I N 1.817 122.363 120.570 -0.040 0.000 2.091 8 I HA -0.175 3.995 4.170 -0.000 0.000 0.239 8 I C 2.884 178.861 176.117 -0.233 0.000 1.061 8 I CA 1.388 62.708 61.300 0.032 0.000 1.317 8 I CB -1.352 36.742 38.000 0.157 0.000 1.031 8 I HN 0.551 nan 8.210 nan 0.000 0.401 9 G N 0.638 109.070 108.800 -0.613 0.000 2.656 9 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.223 9 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.223 9 G C 1.312 175.679 174.900 -0.889 0.000 1.130 9 G CA 2.025 46.303 45.100 -1.371 0.000 0.758 9 G HN 0.443 nan 8.290 nan 0.000 0.608 10 N N -0.458 117.790 118.700 -0.754 0.000 2.148 10 N HA 0.019 4.759 4.740 -0.000 0.000 0.186 10 N C 1.734 176.906 175.510 -0.563 0.000 1.031 10 N CA 0.847 53.482 53.050 -0.692 0.000 0.848 10 N CB -0.425 37.399 38.487 -1.106 0.000 1.005 10 N HN 0.255 nan 8.380 nan 0.000 0.427 11 F N 2.174 121.758 119.950 -0.611 0.000 2.147 11 F HA -0.263 4.264 4.527 -0.000 0.000 0.301 11 F C 1.864 177.554 175.800 -0.183 0.000 1.084 11 F CA 1.414 59.283 58.000 -0.219 0.000 1.268 11 F CB -0.945 37.980 39.000 -0.124 0.000 1.009 11 F HN -0.014 nan 8.300 nan 0.000 0.486 12 T N 0.307 114.678 114.554 -0.306 0.000 2.595 12 T HA -0.196 4.154 4.350 -0.000 0.000 0.264 12 T C 2.187 176.658 174.700 -0.382 0.000 1.058 12 T CA 2.069 63.958 62.100 -0.353 0.000 1.166 12 T CB -1.067 67.608 68.868 -0.323 0.000 0.863 12 T HN 0.154 nan 8.240 nan 0.000 0.415 13 V N 2.325 122.019 119.914 -0.366 0.000 2.380 13 V HA -0.236 3.884 4.120 -0.000 0.000 0.251 13 V C 2.337 178.376 176.094 -0.092 0.000 1.063 13 V CA 2.009 64.165 62.300 -0.240 0.000 1.055 13 V CB -0.815 30.925 31.823 -0.139 0.000 0.657 13 V HN 0.417 nan 8.190 nan 0.000 0.455 14 D N -0.266 120.046 120.400 -0.147 0.000 2.077 14 D HA -0.132 4.508 4.640 -0.000 0.000 0.196 14 D C 1.945 178.118 176.300 -0.212 0.000 0.986 14 D CA 1.159 55.096 54.000 -0.105 0.000 0.829 14 D CB -0.622 40.179 40.800 0.001 0.000 0.983 14 D HN 0.311 nan 8.370 nan 0.000 0.453 15 L N 0.308 121.252 121.223 -0.465 0.000 2.034 15 L HA -0.214 4.126 4.340 -0.000 0.000 0.217 15 L C 2.061 178.682 176.870 -0.414 0.000 1.077 15 L CA 1.607 56.057 54.840 -0.650 0.000 0.769 15 L CB -0.938 40.367 42.059 -1.257 0.000 0.890 15 L HN 0.018 nan 8.230 nan 0.000 0.435 16 F N 0.970 120.716 119.950 -0.341 0.000 2.011 16 F HA -0.317 4.210 4.527 -0.000 0.000 0.296 16 F C 2.438 178.212 175.800 -0.044 0.000 1.144 16 F CA 2.263 60.245 58.000 -0.030 0.000 1.185 16 F CB -0.972 38.026 39.000 -0.004 0.000 0.961 16 F HN 0.294 nan 8.300 nan 0.000 0.485 17 N N 0.974 119.574 118.700 -0.168 0.000 2.036 17 N HA -0.248 4.491 4.740 -0.000 0.000 0.199 17 N C 1.830 177.181 175.510 -0.265 0.000 1.036 17 N CA 1.868 54.762 53.050 -0.261 0.000 0.870 17 N CB -0.684 37.755 38.487 -0.081 0.000 1.055 17 N HN 0.277 nan 8.380 nan 0.000 0.436 18 K N 1.270 121.550 120.400 -0.200 0.000 1.990 18 K HA -0.133 4.187 4.320 -0.000 0.000 0.225 18 K C 2.345 178.825 176.600 -0.201 0.000 1.053 18 K CA 0.981 57.159 56.287 -0.181 0.000 0.982 18 K CB -1.186 31.207 32.500 -0.178 0.000 0.734 18 K HN 0.249 nan 8.250 nan 0.000 0.448 19 L N 1.269 122.354 121.223 -0.230 0.000 2.123 19 L HA -0.314 4.026 4.340 -0.000 0.000 0.217 19 L C 2.494 179.255 176.870 -0.182 0.000 1.081 19 L CA 1.646 56.374 54.840 -0.187 0.000 0.772 19 L CB -0.675 41.286 42.059 -0.164 0.000 0.890 19 L HN 0.461 nan 8.230 nan 0.000 0.437 20 N N 0.023 118.545 118.700 -0.297 0.000 2.025 20 N HA -0.232 4.507 4.740 -0.000 0.000 0.194 20 N C 1.681 177.086 175.510 -0.174 0.000 1.044 20 N CA 1.668 54.536 53.050 -0.303 0.000 0.851 20 N CB 0.008 38.193 38.487 -0.503 0.000 1.036 20 N HN 0.425 nan 8.380 nan 0.000 0.422 21 E N -0.306 119.798 120.200 -0.160 0.000 2.136 21 E HA -0.239 4.111 4.350 -0.000 0.000 0.208 21 E C 1.960 178.511 176.600 -0.082 0.000 1.035 21 E CA 1.864 58.201 56.400 -0.105 0.000 0.838 21 E CB -0.497 29.145 29.700 -0.096 0.000 0.748 21 E HN 0.491 nan 8.360 nan 0.000 0.459 22 T N 1.546 116.050 114.554 -0.084 0.000 2.701 22 T HA -0.073 4.277 4.350 -0.000 0.000 0.263 22 T C 1.085 175.755 174.700 -0.050 0.000 1.040 22 T CA 0.969 63.032 62.100 -0.062 0.000 1.147 22 T CB -0.098 68.733 68.868 -0.061 0.000 0.865 22 T HN 0.121 nan 8.240 nan 0.000 0.426 23 N N 1.553 120.220 118.700 -0.054 0.000 3.271 23 N HA 0.232 4.971 4.740 -0.000 0.000 0.303 23 N C 1.236 176.719 175.510 -0.044 0.000 1.415 23 N CA -0.110 52.918 53.050 -0.037 0.000 1.159 23 N CB 0.714 39.190 38.487 -0.018 0.000 1.432 23 N HN 0.306 nan 8.380 nan 0.000 0.521 24 R N 1.007 121.481 120.500 -0.044 0.000 2.341 24 R HA -0.126 4.214 4.340 -0.000 0.000 0.213 24 R C 0.808 177.095 176.300 -0.022 0.000 1.082 24 R CA 1.518 57.594 56.100 -0.039 0.000 1.017 24 R CB -1.013 nan 30.300 nan 0.000 0.860 24 R HN 0.543 nan 8.270 nan 0.000 0.473 25 D N -3.530 116.859 120.400 -0.019 0.000 2.650 25 D HA 0.325 4.965 4.640 -0.000 0.000 0.265 25 D C 0.265 176.555 176.300 -0.017 0.000 1.339 25 D CA 0.345 54.336 54.000 -0.015 0.000 0.816 25 D CB 0.336 41.129 40.800 -0.012 0.000 1.091 25 D HN 0.520 nan 8.370 nan 0.000 0.483 26 K N -0.104 120.289 120.400 -0.012 0.000 2.378 26 K HA 0.595 4.915 4.320 -0.000 0.000 0.244 26 K C -0.733 175.868 176.600 0.002 0.000 1.039 26 K CA -0.999 55.286 56.287 -0.003 0.000 0.863 26 K CB 0.353 nan 32.500 nan 0.000 1.326 26 K HN 0.249 nan 8.250 nan 0.000 0.460 27 N N 0.831 119.540 118.700 0.014 0.000 2.437 27 N HA 0.340 5.080 4.740 -0.000 0.000 0.243 27 N C -0.988 174.628 175.510 0.177 0.000 1.041 27 N CA -0.541 52.530 53.050 0.034 0.000 0.940 27 N CB 0.492 38.972 38.487 -0.013 0.000 1.133 27 N HN 0.445 nan 8.380 nan 0.000 0.506 28 I N 2.903 123.619 120.570 0.242 0.000 2.441 28 I HA 0.281 4.451 4.170 -0.000 0.000 0.287 28 I C -0.342 176.073 176.117 0.496 0.000 1.049 28 I CA 0.020 61.562 61.300 0.403 0.000 1.381 28 I CB -0.135 38.202 38.000 0.562 0.000 1.409 28 I HN 0.388 nan 8.210 nan 0.000 0.523 29 F N 8.287 128.437 119.950 0.335 0.000 2.615 29 F HA 0.732 5.259 4.527 -0.000 0.000 0.312 29 F C -1.343 174.675 175.800 0.364 0.000 1.119 29 F CA -1.174 56.967 58.000 0.235 0.000 0.979 29 F CB 1.414 40.597 39.000 0.306 0.000 1.266 29 F HN 0.359 nan 8.300 nan 0.000 0.444 30 F N 1.244 120.769 119.950 -0.708 0.000 2.842 30 F HA 0.499 5.026 4.527 -0.000 0.000 0.319 30 F C -1.512 173.903 175.800 -0.642 0.000 1.159 30 F CA -1.214 56.430 58.000 -0.593 0.000 0.902 30 F CB 0.838 39.600 39.000 -0.396 0.000 1.311 30 F HN 0.328 nan 8.300 nan 0.000 0.453 31 S N 3.104 118.645 115.700 -0.265 0.000 2.567 31 S HA 0.379 4.849 4.470 -0.000 0.000 0.262 31 S C -1.469 173.127 174.600 -0.006 0.000 1.237 31 S CA -1.683 56.277 58.200 -0.400 0.000 1.093 31 S CB 0.262 63.133 63.200 -0.548 0.000 1.095 31 S HN 0.551 nan 8.310 nan 0.000 0.489 32 P HA -0.157 nan 4.420 nan 0.000 0.217 32 P C 1.550 179.013 177.300 0.271 0.000 1.148 32 P CA 1.056 64.310 63.100 0.257 0.000 0.828 32 P CB -0.188 31.632 31.700 0.201 0.000 0.783 33 W N 1.105 122.443 121.300 0.062 0.000 2.402 33 W HA -0.016 4.644 4.660 -0.000 0.000 0.286 33 W C 1.670 178.264 176.519 0.125 0.000 1.221 33 W CA 1.202 58.624 57.345 0.128 0.000 1.257 33 W CB -0.620 28.904 29.460 0.106 0.000 1.120 33 W HN -0.017 nan 8.180 nan 0.000 0.551 34 S N 0.374 115.976 115.700 -0.163 0.000 2.603 34 S HA 0.064 4.534 4.470 -0.000 0.000 0.220 34 S C 1.425 175.946 174.600 -0.131 0.000 0.967 34 S CA 0.475 58.518 58.200 -0.262 0.000 0.920 34 S CB -0.215 62.940 63.200 -0.075 0.000 0.773 34 S HN 0.326 nan 8.310 nan 0.000 0.529 35 I N -0.555 119.977 120.570 -0.062 0.000 3.565 35 I HA 0.061 4.231 4.170 -0.000 0.000 0.287 35 I C 2.267 178.301 176.117 -0.139 0.000 1.193 35 I CA 0.246 61.539 61.300 -0.011 0.000 1.402 35 I CB -0.269 37.795 38.000 0.107 0.000 1.284 35 I HN 0.135 nan 8.210 nan 0.000 0.454 36 S N 1.216 116.845 115.700 -0.118 0.000 2.356 36 S HA -0.185 4.285 4.470 -0.000 0.000 0.223 36 S C 2.220 176.636 174.600 -0.307 0.000 1.032 36 S CA 1.918 59.997 58.200 -0.203 0.000 1.005 36 S CB -0.358 62.889 63.200 0.079 0.000 0.867 36 S HN 0.579 nan 8.310 nan 0.000 0.449 37 S N 2.783 118.151 115.700 -0.555 0.000 2.359 37 S HA -0.158 4.312 4.470 -0.000 0.000 0.223 37 S C 2.074 176.174 174.600 -0.834 0.000 1.039 37 S CA 1.191 58.727 58.200 -1.107 0.000 1.042 37 S CB -0.865 61.534 63.200 -1.335 0.000 0.915 37 S HN 0.556 nan 8.310 nan 0.000 0.439 38 A N 1.411 123.922 122.820 -0.515 0.000 1.968 38 A HA 0.281 4.601 4.320 -0.000 0.000 0.217 38 A C 2.302 179.708 177.584 -0.297 0.000 1.169 38 A CA 1.059 52.885 52.037 -0.350 0.000 0.638 38 A CB -0.683 18.202 19.000 -0.191 0.000 0.812 38 A HN 0.528 nan 8.150 nan 0.000 0.446 39 L N -0.975 120.082 121.223 -0.277 0.000 2.313 39 L HA -0.073 4.267 4.340 -0.000 0.000 0.214 39 L C 2.970 179.736 176.870 -0.174 0.000 1.119 39 L CA 0.611 55.330 54.840 -0.203 0.000 0.809 39 L CB -0.405 41.509 42.059 -0.241 0.000 0.933 39 L HN 0.450 nan 8.230 nan 0.000 0.449 40 A N 0.551 123.199 122.820 -0.286 0.000 1.908 40 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 40 A C 2.202 179.697 177.584 -0.149 0.000 1.181 40 A CA 1.357 53.280 52.037 -0.189 0.000 0.627 40 A CB -0.594 18.037 19.000 -0.615 0.000 0.818 40 A HN 0.316 nan 8.150 nan 0.000 0.445 41 L N -0.311 120.691 121.223 -0.368 0.000 1.951 41 L HA -0.283 4.057 4.340 -0.000 0.000 0.222 41 L C 3.169 180.073 176.870 0.057 0.000 1.078 41 L CA 2.496 57.221 54.840 -0.191 0.000 0.778 41 L CB -1.436 40.511 42.059 -0.186 0.000 0.893 41 L HN 0.692 nan 8.230 nan 0.000 0.436 42 T N -2.575 111.986 114.554 0.012 0.000 2.653 42 T HA -0.365 3.985 4.350 -0.000 0.000 0.268 42 T C 1.830 176.416 174.700 -0.190 0.000 1.035 42 T CA 1.907 63.994 62.100 -0.022 0.000 1.154 42 T CB -0.979 67.945 68.868 0.092 0.000 0.862 42 T HN 0.353 nan 8.240 nan 0.000 0.441 43 Y N 2.232 122.405 120.300 -0.212 0.000 2.139 43 Y HA -0.052 4.498 4.550 -0.000 0.000 0.282 43 Y C 1.874 177.675 175.900 -0.166 0.000 1.179 43 Y CA 1.279 59.259 58.100 -0.201 0.000 1.161 43 Y CB -0.784 37.635 38.460 -0.067 0.000 0.970 43 Y HN 0.350 nan 8.280 nan 0.000 0.511 44 L N 0.158 121.335 121.223 -0.076 0.000 2.798 44 L HA 0.281 4.621 4.340 -0.000 0.000 0.254 44 L C 0.770 177.691 176.870 0.085 0.000 1.176 44 L CA 1.102 55.923 54.840 -0.031 0.000 0.991 44 L CB -0.997 41.199 42.059 0.227 0.000 1.225 44 L HN 0.277 nan 8.230 nan 0.000 0.420 45 A N -0.920 121.810 122.820 -0.150 0.000 2.504 45 A HA 0.704 5.024 4.320 -0.000 0.000 0.233 45 A C 0.476 177.711 177.584 -0.581 0.000 1.079 45 A CA 0.192 52.094 52.037 -0.224 0.000 1.080 45 A CB -0.344 18.476 19.000 -0.299 0.000 1.144 45 A HN 0.410 nan 8.150 nan 0.000 0.491 46 A N 0.770 123.197 122.820 -0.655 0.000 2.316 46 A HA 0.702 5.021 4.320 -0.000 0.000 0.324 46 A C 0.233 177.563 177.584 -0.423 0.000 1.375 46 A CA 0.433 52.053 52.037 -0.694 0.000 0.882 46 A CB -0.011 18.611 19.000 -0.631 0.000 1.152 46 A HN 0.935 nan 8.150 nan 0.000 0.512 47 K N 0.785 121.018 120.400 -0.278 0.000 2.168 47 K HA 0.885 5.205 4.320 -0.000 0.000 0.239 47 K C 1.215 177.752 176.600 -0.106 0.000 0.999 47 K CA 0.231 56.412 56.287 -0.177 0.000 0.900 47 K CB 0.390 32.812 32.500 -0.129 0.000 1.111 47 K HN 2.541 nan 8.250 nan 0.000 0.452 48 G N 0.085 108.840 108.800 -0.075 0.000 2.574 48 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.301 48 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.301 48 G C 1.512 176.396 174.900 -0.027 0.000 1.166 48 G CA 1.992 47.067 45.100 -0.041 0.000 0.971 48 G HN 1.715 nan 8.290 nan 0.000 0.542 49 S N -0.820 114.872 115.700 -0.014 0.000 2.470 49 S HA 0.111 4.581 4.470 -0.000 0.000 0.222 49 S C 2.393 176.997 174.600 0.006 0.000 1.024 49 S CA 1.764 59.964 58.200 -0.001 0.000 0.931 49 S CB -0.359 62.843 63.200 0.004 0.000 0.791 49 S HN 0.810 nan 8.310 nan 0.000 0.513 50 T N 2.019 116.575 114.554 0.004 0.000 2.788 50 T HA 0.019 4.369 4.350 -0.000 0.000 0.268 50 T C 1.971 176.676 174.700 0.008 0.000 1.044 50 T CA 1.313 63.423 62.100 0.018 0.000 1.139 50 T CB -0.484 68.409 68.868 0.041 0.000 0.867 50 T HN 0.497 nan 8.240 nan 0.000 0.454 51 A N 1.700 124.512 122.820 -0.012 0.000 1.840 51 A HA 0.097 4.417 4.320 -0.000 0.000 0.214 51 A C 2.685 180.352 177.584 0.137 0.000 1.198 51 A CA 2.046 54.132 52.037 0.082 0.000 0.608 51 A CB -1.285 17.677 19.000 -0.063 0.000 0.839 51 A HN 0.467 nan 8.150 nan 0.000 0.443 52 R N -1.014 119.522 120.500 0.060 0.000 2.204 52 R HA -0.167 4.173 4.340 -0.000 0.000 0.253 52 R C 2.105 178.410 176.300 0.007 0.000 1.172 52 R CA 3.132 59.255 56.100 0.039 0.000 0.994 52 R CB -2.005 nan 30.300 nan 0.000 0.874 52 R HN 0.889 nan 8.270 nan 0.000 0.462 53 E N -0.163 120.038 120.200 0.002 0.000 2.075 53 E HA 0.177 4.527 4.350 -0.000 0.000 0.190 53 E C 2.196 178.744 176.600 -0.086 0.000 0.969 53 E CA 0.998 57.378 56.400 -0.033 0.000 0.815 53 E CB -0.341 29.356 29.700 -0.006 0.000 0.776 53 E HN 0.672 nan 8.360 nan 0.000 0.457 54 M N 0.274 119.837 119.600 -0.061 0.000 2.106 54 M HA -0.139 4.341 4.480 -0.000 0.000 0.259 54 M C 2.827 178.862 176.300 -0.440 0.000 1.068 54 M CA 1.736 56.927 55.300 -0.182 0.000 1.100 54 M CB -0.341 32.243 32.600 -0.027 0.000 1.351 54 M HN 0.490 nan 8.290 nan 0.000 0.404 55 A N 0.538 123.190 122.820 -0.280 0.000 1.883 55 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 55 A C 2.127 179.473 177.584 -0.397 0.000 1.186 55 A CA 2.693 54.527 52.037 -0.338 0.000 0.624 55 A CB -1.397 17.636 19.000 0.056 0.000 0.822 55 A HN 0.565 nan 8.150 nan 0.000 0.444 56 E N -0.719 119.326 120.200 -0.259 0.000 2.058 56 E HA -0.124 4.226 4.350 -0.000 0.000 0.194 56 E C 2.135 178.481 176.600 -0.423 0.000 0.997 56 E CA 1.764 57.994 56.400 -0.283 0.000 0.801 56 E CB -1.263 28.328 29.700 -0.182 0.000 0.746 56 E HN 0.387 nan 8.360 nan 0.000 0.450 57 V N 0.552 120.247 119.914 -0.365 0.000 2.237 57 V HA -0.199 3.921 4.120 -0.000 0.000 0.245 57 V C 2.722 178.602 176.094 -0.358 0.000 1.046 57 V CA 1.937 64.057 62.300 -0.300 0.000 1.007 57 V CB -0.375 31.323 31.823 -0.207 0.000 0.638 57 V HN 0.594 nan 8.190 nan 0.000 0.445 58 L N -1.097 119.668 121.223 -0.763 0.000 2.551 58 L HA 0.033 4.373 4.340 -0.000 0.000 0.228 58 L C 0.542 177.052 176.870 -0.600 0.000 1.153 58 L CA 0.532 54.733 54.840 -1.065 0.000 0.851 58 L CB -0.731 40.260 42.059 -1.781 0.000 0.959 58 L HN 0.532 nan 8.230 nan 0.000 0.451 59 H N -2.298 116.426 119.070 -0.577 0.000 3.012 59 H HA -0.104 4.452 4.556 -0.000 0.000 0.346 59 H C -0.172 175.134 175.328 -0.036 0.000 1.292 59 H CA 0.178 56.083 56.048 -0.237 0.000 1.211 59 H CB -2.088 27.612 29.762 -0.103 0.000 1.537 59 H HN 0.193 nan 8.280 nan 0.000 0.446 95 H N 1.666 120.722 119.070 -0.024 0.000 2.543 95 H HA -0.104 4.452 4.556 -0.000 0.000 0.286 95 H C 2.186 177.633 175.328 0.198 0.000 1.037 95 H CA 1.556 57.603 56.048 -0.002 0.000 1.250 95 H CB 0.473 30.134 29.762 -0.169 0.000 1.373 95 H HN 0.762 nan 8.280 nan 0.000 0.580 96 S N -1.102 114.810 115.700 0.354 0.000 2.603 96 S HA 0.010 4.479 4.470 -0.000 0.000 0.220 96 S C 2.164 176.825 174.600 0.101 0.000 0.967 96 S CA 0.249 58.591 58.200 0.238 0.000 0.920 96 S CB 0.107 63.336 63.200 0.050 0.000 0.773 96 S HN 0.467 nan 8.310 nan 0.000 0.529 97 G N 0.639 109.464 108.800 0.041 0.000 2.470 97 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.220 97 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.220 97 G C 0.938 175.785 174.900 -0.088 0.000 1.121 97 G CA 0.414 45.451 45.100 -0.104 0.000 0.766 97 G HN 0.593 nan 8.290 nan 0.000 0.553 98 F N 1.148 121.228 119.950 0.216 0.000 2.262 98 F HA 0.159 4.686 4.527 -0.000 0.000 0.292 98 F C 3.091 178.997 175.800 0.177 0.000 1.081 98 F CA 1.103 59.303 58.000 0.332 0.000 1.355 98 F CB 0.018 39.345 39.000 0.545 0.000 1.069 98 F HN 0.207 nan 8.300 nan 0.000 0.506 99 K N 1.000 121.534 120.400 0.222 0.000 2.009 99 K HA -0.187 4.133 4.320 -0.000 0.000 0.210 99 K C 1.897 178.486 176.600 -0.019 0.000 1.049 99 K CA 2.007 58.303 56.287 0.015 0.000 0.929 99 K CB -1.871 30.511 32.500 -0.197 0.000 0.714 99 K HN 0.395 nan 8.250 nan 0.000 0.440 100 E N 0.978 121.151 120.200 -0.045 0.000 2.058 100 E HA -0.077 4.273 4.350 -0.000 0.000 0.194 100 E C 2.183 178.666 176.600 -0.194 0.000 0.997 100 E CA 1.540 57.880 56.400 -0.101 0.000 0.801 100 E CB -0.584 nan 29.700 nan 0.000 0.746 100 E HN 0.566 nan 8.360 nan 0.000 0.450 101 L N -1.034 120.041 121.223 -0.247 0.000 2.131 101 L HA 0.045 4.385 4.340 -0.000 0.000 0.206 101 L C 2.761 179.159 176.870 -0.787 0.000 1.087 101 L CA 0.640 55.066 54.840 -0.689 0.000 0.767 101 L CB -0.125 41.508 42.059 -0.710 0.000 0.917 101 L HN 0.314 nan 8.230 nan 0.000 0.441 102 L N 0.162 121.312 121.223 -0.123 0.000 2.042 102 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 102 L C 2.747 179.642 176.870 0.041 0.000 1.076 102 L CA 2.608 57.530 54.840 0.136 0.000 0.749 102 L CB -0.717 41.537 42.059 0.325 0.000 0.893 102 L HN 0.469 nan 8.230 nan 0.000 0.432 103 T N -3.424 111.113 114.554 -0.028 0.000 2.732 103 T HA -0.065 4.285 4.350 -0.000 0.000 0.261 103 T C 1.969 176.662 174.700 -0.011 0.000 1.040 103 T CA 1.148 63.250 62.100 0.004 0.000 1.145 103 T CB -1.038 67.819 68.868 -0.019 0.000 0.866 103 T HN 0.349 nan 8.240 nan 0.000 0.427 104 A N 2.091 124.835 122.820 -0.127 0.000 1.900 104 A HA -0.155 4.165 4.320 -0.000 0.000 0.225 104 A C 2.089 179.773 177.584 0.167 0.000 1.414 104 A CA 2.475 54.463 52.037 -0.081 0.000 0.702 104 A CB -1.460 17.337 19.000 -0.340 0.000 0.845 104 A HN 0.531 nan 8.150 nan 0.000 0.478 105 F N -0.456 119.521 119.950 0.045 0.000 2.039 105 F HA -0.091 4.436 4.527 -0.000 0.000 0.294 105 F C 2.383 178.310 175.800 0.210 0.000 1.130 105 F CA 1.049 59.176 58.000 0.211 0.000 1.189 105 F CB -1.587 37.486 39.000 0.121 0.000 0.983 105 F HN 0.305 nan 8.300 nan 0.000 0.471 106 N N 0.123 119.064 118.700 0.401 0.000 2.166 106 N HA -0.160 4.580 4.740 -0.000 0.000 0.186 106 N C 1.865 177.463 175.510 0.147 0.000 1.019 106 N CA 1.088 54.294 53.050 0.260 0.000 0.856 106 N CB -0.135 38.501 38.487 0.247 0.000 0.993 106 N HN 0.296 nan 8.380 nan 0.000 0.426 107 K N 1.820 122.292 120.400 0.121 0.000 2.011 107 K HA -0.077 4.243 4.320 -0.000 0.000 0.215 107 K C -0.947 175.681 176.600 0.046 0.000 0.978 107 K CA 1.308 57.637 56.287 0.070 0.000 1.028 107 K CB -1.761 nan 32.500 nan 0.000 0.968 107 K HN 0.064 nan 8.250 nan 0.000 0.511 108 P HA 0.164 nan 4.420 nan 0.000 0.197 108 P C 0.078 177.326 177.300 -0.087 0.000 1.115 108 P CA 1.550 64.641 63.100 -0.016 0.000 0.896 108 P CB 0.191 31.888 31.700 -0.004 0.000 0.737 109 R N -0.981 119.511 120.500 -0.014 0.000 3.301 109 R HA -0.205 4.135 4.340 -0.000 0.000 0.249 109 R C 0.458 176.524 176.300 -0.390 0.000 0.964 109 R CA 1.200 57.297 56.100 -0.005 0.000 0.653 109 R CB -3.249 27.229 30.300 0.297 0.000 1.043 109 R HN 0.730 nan 8.270 nan 0.000 0.454 110 N N 0.848 119.421 118.700 -0.211 0.000 2.231 110 N HA 0.369 5.109 4.740 -0.000 0.000 0.223 110 N C 1.141 176.523 175.510 -0.213 0.000 1.329 110 N CA 0.609 53.524 53.050 -0.225 0.000 0.889 110 N CB 0.085 38.517 38.487 -0.092 0.000 1.125 110 N HN 1.319 nan 8.380 nan 0.000 0.447 111 N N -2.536 116.081 118.700 -0.139 0.000 3.016 111 N HA -0.139 4.601 4.740 -0.000 0.000 0.223 111 N C -0.970 174.567 175.510 0.045 0.000 0.922 111 N CA 1.586 54.624 53.050 -0.020 0.000 0.998 111 N CB -2.067 36.458 38.487 0.063 0.000 1.064 111 N HN 1.243 nan 8.380 nan 0.000 0.566 112 Y N -2.489 117.776 120.300 -0.058 0.000 2.465 112 Y HA 0.612 5.162 4.550 -0.000 0.000 0.323 112 Y C -1.111 174.719 175.900 -0.118 0.000 1.191 112 Y CA -1.016 56.981 58.100 -0.171 0.000 1.082 112 Y CB 0.692 39.083 38.460 -0.116 0.000 1.334 112 Y HN -0.075 nan 8.280 nan 0.000 0.449 113 S N 3.667 119.349 115.700 -0.029 0.000 2.433 113 S HA 0.590 5.060 4.470 -0.000 0.000 0.310 113 S C -0.991 173.727 174.600 0.196 0.000 1.097 113 S CA -0.630 57.593 58.200 0.038 0.000 1.103 113 S CB 0.585 63.778 63.200 -0.012 0.000 0.992 113 S HN 0.810 nan 8.310 nan 0.000 0.469 114 L N 5.105 126.554 121.223 0.377 0.000 2.935 114 L HA 0.505 4.845 4.340 -0.000 0.000 0.243 114 L C 0.686 177.779 176.870 0.372 0.000 1.313 114 L CA -0.279 54.834 54.840 0.456 0.000 0.969 114 L CB -0.086 42.275 42.059 0.503 0.000 1.320 114 L HN 0.706 nan 8.230 nan 0.000 0.511 115 R N 0.748 121.448 120.500 0.334 0.000 2.489 115 R HA 0.593 4.933 4.340 -0.000 0.000 0.287 115 R C -0.075 176.379 176.300 0.257 0.000 1.053 115 R CA 0.613 56.885 56.100 0.287 0.000 1.036 115 R CB 0.841 nan 30.300 nan 0.000 0.966 115 R HN 0.464 nan 8.270 nan 0.000 0.432 116 S N -0.281 115.527 115.700 0.179 0.000 2.632 116 S HA 0.837 5.307 4.470 -0.000 0.000 0.289 116 S C -1.339 173.254 174.600 -0.011 0.000 1.115 116 S CA 0.030 58.297 58.200 0.112 0.000 0.889 116 S CB 1.993 65.303 63.200 0.183 0.000 1.116 116 S HN 1.759 nan 8.310 nan 0.000 0.486 117 A N 3.001 125.777 122.820 -0.072 0.000 2.651 117 A HA 0.572 4.892 4.320 -0.000 0.000 0.290 117 A C -1.026 176.595 177.584 0.061 0.000 1.185 117 A CA -0.723 51.194 52.037 -0.201 0.000 0.746 117 A CB 0.095 18.792 19.000 -0.505 0.000 1.213 117 A HN 0.811 nan 8.150 nan 0.000 0.429 118 N N 0.878 119.699 118.700 0.202 0.000 2.354 118 N HA 0.804 5.544 4.740 -0.000 0.000 0.287 118 N C -0.022 175.616 175.510 0.213 0.000 1.016 118 N CA -0.478 52.655 53.050 0.139 0.000 0.871 118 N CB 1.954 40.413 38.487 -0.047 0.000 1.299 118 N HN 0.869 nan 8.380 nan 0.000 0.482 119 R N 1.315 121.822 120.500 0.011 0.000 2.752 119 R HA 0.640 4.980 4.340 -0.000 0.000 0.271 119 R C -1.824 174.272 176.300 -0.339 0.000 1.026 119 R CA -0.551 55.391 56.100 -0.263 0.000 0.901 119 R CB 0.784 30.568 30.300 -0.861 0.000 1.243 119 R HN 0.564 nan 8.270 nan 0.000 0.463 120 I N 2.047 122.442 120.570 -0.291 0.000 2.410 120 I HA 0.523 4.692 4.170 -0.000 0.000 0.286 120 I C -1.321 174.767 176.117 -0.049 0.000 1.009 120 I CA -1.025 60.181 61.300 -0.157 0.000 1.111 120 I CB 1.825 39.811 38.000 -0.023 0.000 1.262 120 I HN 0.614 nan 8.210 nan 0.000 0.443 121 Y N 6.139 126.419 120.300 -0.033 0.000 2.342 121 Y HA 0.539 5.088 4.550 -0.000 0.000 0.338 121 Y C 0.124 175.997 175.900 -0.044 0.000 0.965 121 Y CA -1.097 56.961 58.100 -0.069 0.000 1.159 121 Y CB 1.440 39.900 38.460 0.001 0.000 1.157 121 Y HN 0.118 nan 8.280 nan 0.000 0.486 122 V N 0.505 120.426 119.914 0.011 0.000 3.103 122 V HA 0.820 4.940 4.120 -0.000 0.000 0.318 122 V C 0.264 176.240 176.094 -0.197 0.000 1.114 122 V CA -1.408 60.893 62.300 0.002 0.000 1.020 122 V CB 1.177 33.023 31.823 0.038 0.000 1.085 122 V HN 0.713 nan 8.190 nan 0.000 0.446 123 E N 0.076 120.281 120.200 0.008 0.000 2.373 123 E HA 0.469 4.819 4.350 -0.000 0.000 0.263 123 E C 1.267 177.790 176.600 -0.128 0.000 1.073 123 E CA 0.051 56.360 56.400 -0.152 0.000 0.894 123 E CB 0.261 29.944 29.700 -0.028 0.000 1.008 123 E HN 1.028 nan 8.360 nan 0.000 0.420 124 K N 0.389 120.684 120.400 -0.175 0.000 2.218 124 K HA -0.165 4.155 4.320 -0.000 0.000 0.205 124 K C 2.374 178.909 176.600 -0.109 0.000 1.046 124 K CA 2.451 58.659 56.287 -0.132 0.000 0.933 124 K CB -1.170 nan 32.500 nan 0.000 0.728 124 K HN 0.801 nan 8.250 nan 0.000 0.454 125 T N -0.820 113.636 114.554 -0.162 0.000 2.701 125 T HA -0.077 4.273 4.350 -0.000 0.000 0.263 125 T C 0.878 175.477 174.700 -0.168 0.000 1.040 125 T CA 0.727 62.699 62.100 -0.213 0.000 1.147 125 T CB -0.528 68.124 68.868 -0.362 0.000 0.865 125 T HN 0.480 nan 8.240 nan 0.000 0.426 126 Y N 1.735 122.008 120.300 -0.045 0.000 2.709 126 Y HA 0.391 4.941 4.550 -0.000 0.000 0.348 126 Y C 0.828 176.702 175.900 -0.043 0.000 1.267 126 Y CA -0.401 57.673 58.100 -0.043 0.000 1.486 126 Y CB 0.027 38.458 38.460 -0.048 0.000 1.356 126 Y HN 0.373 nan 8.280 nan 0.000 0.639 127 A N 1.849 124.769 122.820 0.167 0.000 2.271 127 A HA 0.725 5.045 4.320 -0.000 0.000 0.317 127 A C -0.692 176.913 177.584 0.034 0.000 1.245 127 A CA -0.586 51.493 52.037 0.070 0.000 0.857 127 A CB -0.264 18.767 19.000 0.053 0.000 1.175 127 A HN 0.967 nan 8.150 nan 0.000 0.512 128 L N 1.820 123.057 121.223 0.023 0.000 2.265 128 L HA 0.750 5.090 4.340 -0.000 0.000 0.288 128 L C 0.439 177.328 176.870 0.033 0.000 1.058 128 L CA -0.185 54.663 54.840 0.014 0.000 0.809 128 L CB 0.096 42.172 42.059 0.028 0.000 1.179 128 L HN 1.563 nan 8.230 nan 0.000 0.429 129 L N 3.593 124.837 121.223 0.034 0.000 2.356 129 L HA 0.521 4.861 4.340 -0.000 0.000 0.282 129 L C -0.183 176.738 176.870 0.084 0.000 1.132 129 L CA -1.091 53.778 54.840 0.048 0.000 0.923 129 L CB -0.730 41.350 42.059 0.035 0.000 1.278 129 L HN 0.775 nan 8.230 nan 0.000 0.436 130 P HA -0.361 nan 4.420 nan 0.000 0.235 130 P C 1.860 179.205 177.300 0.075 0.000 1.116 130 P CA 2.781 65.922 63.100 0.069 0.000 0.991 130 P CB -0.047 31.678 31.700 0.041 0.000 0.764 131 T N -2.554 112.039 114.554 0.064 0.000 2.649 131 T HA -0.295 4.055 4.350 -0.000 0.000 0.268 131 T C 1.509 176.241 174.700 0.054 0.000 1.036 131 T CA 1.976 64.105 62.100 0.048 0.000 1.157 131 T CB -1.330 67.562 68.868 0.040 0.000 0.861 131 T HN 0.209 nan 8.240 nan 0.000 0.445 132 Y N 2.098 122.395 120.300 -0.005 0.000 2.128 132 Y HA -0.126 4.424 4.550 -0.000 0.000 0.284 132 Y C 2.124 178.035 175.900 0.017 0.000 1.154 132 Y CA 1.188 59.286 58.100 -0.004 0.000 1.149 132 Y CB -0.521 37.932 38.460 -0.012 0.000 0.976 132 Y HN 0.135 nan 8.280 nan 0.000 0.505 133 L N -0.303 120.996 121.223 0.127 0.000 2.046 133 L HA -0.284 4.056 4.340 -0.000 0.000 0.208 133 L C 2.954 179.813 176.870 -0.019 0.000 1.077 133 L CA 1.630 56.507 54.840 0.063 0.000 0.747 133 L CB -1.607 40.511 42.059 0.099 0.000 0.896 133 L HN 0.420 nan 8.230 nan 0.000 0.432 134 Q N 0.749 120.543 119.800 -0.011 0.000 2.084 134 Q HA -0.164 4.176 4.340 -0.000 0.000 0.202 134 Q C 2.149 178.128 176.000 -0.034 0.000 0.978 134 Q CA 1.996 57.790 55.803 -0.015 0.000 0.844 134 Q CB -0.964 27.772 28.738 -0.003 0.000 0.898 134 Q HN 0.596 nan 8.270 nan 0.000 0.426 135 L N 0.037 121.210 121.223 -0.083 0.000 2.095 135 L HA -0.075 4.265 4.340 -0.000 0.000 0.204 135 L C 2.872 179.667 176.870 -0.124 0.000 1.080 135 L CA 1.291 56.078 54.840 -0.088 0.000 0.759 135 L CB -0.252 41.690 42.059 -0.196 0.000 0.914 135 L HN 0.328 nan 8.230 nan 0.000 0.439 136 S N 0.115 115.653 115.700 -0.270 0.000 2.356 136 S HA -0.233 4.236 4.470 -0.000 0.000 0.223 136 S C 2.486 177.097 174.600 0.019 0.000 1.032 136 S CA 1.860 59.989 58.200 -0.117 0.000 1.005 136 S CB -0.416 62.635 63.200 -0.249 0.000 0.867 136 S HN 0.483 nan 8.310 nan 0.000 0.449 137 K N 1.370 121.765 120.400 -0.008 0.000 2.063 137 K HA -0.114 4.206 4.320 -0.000 0.000 0.208 137 K C 2.249 178.847 176.600 -0.005 0.000 1.048 137 K CA 2.126 58.425 56.287 0.020 0.000 0.928 137 K CB -1.733 30.774 32.500 0.013 0.000 0.713 137 K HN 0.561 nan 8.250 nan 0.000 0.442 138 K N 0.083 120.470 120.400 -0.022 0.000 1.991 138 K HA -0.121 4.199 4.320 -0.000 0.000 0.212 138 K C 2.328 178.812 176.600 -0.193 0.000 1.049 138 K CA 1.926 58.159 56.287 -0.091 0.000 0.932 138 K CB -1.058 31.401 32.500 -0.068 0.000 0.717 138 K HN 0.684 nan 8.250 nan 0.000 0.441 139 Y N -1.346 118.699 120.300 -0.425 0.000 2.301 139 Y HA 0.147 4.697 4.550 -0.000 0.000 0.295 139 Y C 1.740 177.279 175.900 -0.602 0.000 1.119 139 Y CA 0.447 58.152 58.100 -0.658 0.000 1.162 139 Y CB -0.107 37.610 38.460 -1.238 0.000 1.046 139 Y HN 0.320 nan 8.280 nan 0.000 0.538 140 Y N 0.170 120.537 120.300 0.112 0.000 2.625 140 Y HA 0.358 4.908 4.550 -0.000 0.000 0.285 140 Y C 1.375 177.317 175.900 0.070 0.000 1.168 140 Y CA -0.601 57.538 58.100 0.066 0.000 1.250 140 Y CB -0.993 37.465 38.460 -0.003 0.000 1.130 140 Y HN 0.047 nan 8.280 nan 0.000 0.526 141 K N 0.322 120.807 120.400 0.142 0.000 3.585 141 K HA 0.048 4.368 4.320 -0.000 0.000 0.272 141 K C 0.089 176.793 176.600 0.173 0.000 0.828 141 K CA 1.114 57.478 56.287 0.129 0.000 0.631 141 K CB -2.145 30.429 32.500 0.123 0.000 1.636 141 K HN 0.795 nan 8.250 nan 0.000 0.448 142 A N 0.155 123.079 122.820 0.173 0.000 2.517 142 A HA 0.691 5.011 4.320 -0.000 0.000 0.297 142 A C -0.873 176.784 177.584 0.121 0.000 1.050 142 A CA -0.441 51.701 52.037 0.174 0.000 0.694 142 A CB 1.168 20.286 19.000 0.197 0.000 1.277 142 A HN 0.656 nan 8.150 nan 0.000 0.400 143 E N 2.106 122.363 120.200 0.096 0.000 2.210 143 E HA 0.553 4.903 4.350 -0.000 0.000 0.266 143 E C -2.883 173.753 176.600 0.061 0.000 0.883 143 E CA -1.944 54.504 56.400 0.081 0.000 0.761 143 E CB 1.840 31.579 29.700 0.066 0.000 1.156 143 E HN 0.345 nan 8.360 nan 0.000 0.412 144 P HA -0.006 nan 4.420 nan 0.000 0.271 144 P C -1.019 176.316 177.300 0.058 0.000 1.220 144 P CA -0.139 63.014 63.100 0.089 0.000 0.768 144 P CB 0.531 32.315 31.700 0.140 0.000 0.848 145 Q N 1.653 121.504 119.800 0.085 0.000 2.290 145 Q HA 0.235 4.575 4.340 -0.000 0.000 0.259 145 Q C -0.326 175.634 176.000 -0.068 0.000 0.941 145 Q CA -0.572 55.226 55.803 -0.009 0.000 0.912 145 Q CB 1.010 29.694 28.738 -0.091 0.000 1.244 145 Q HN 0.094 nan 8.270 nan 0.000 0.441 146 K N 1.451 121.786 120.400 -0.107 0.000 2.312 146 K HA 0.417 4.737 4.320 -0.000 0.000 0.287 146 K C 0.311 176.758 176.600 -0.255 0.000 1.062 146 K CA -0.417 55.782 56.287 -0.145 0.000 0.934 146 K CB 0.441 32.888 32.500 -0.090 0.000 1.027 146 K HN 0.564 nan 8.250 nan 0.000 0.478 147 V N -0.727 118.947 119.914 -0.401 0.000 3.113 147 V HA 0.535 4.655 4.120 -0.000 0.000 0.316 147 V C 0.115 175.926 176.094 -0.471 0.000 1.125 147 V CA -1.214 60.796 62.300 -0.483 0.000 1.026 147 V CB 2.128 33.546 31.823 -0.675 0.000 1.080 147 V HN 0.849 nan 8.190 nan 0.000 0.444 148 N N 0.575 119.087 118.700 -0.313 0.000 2.645 148 N HA 0.347 5.087 4.740 -0.000 0.000 0.233 148 N C 0.009 175.507 175.510 -0.020 0.000 1.058 148 N CA -0.330 52.619 53.050 -0.167 0.000 0.942 148 N CB 0.301 38.735 38.487 -0.088 0.000 1.210 148 N HN 0.798 nan 8.380 nan 0.000 0.512 149 F N 2.048 121.979 119.950 -0.031 0.000 2.416 149 F HA -0.043 4.484 4.527 -0.000 0.000 0.296 149 F C 2.720 178.507 175.800 -0.022 0.000 1.099 149 F CA 0.273 58.264 58.000 -0.015 0.000 1.427 149 F CB 0.178 39.183 39.000 0.008 0.000 1.079 149 F HN 0.465 nan 8.300 nan 0.000 0.536 150 K N -0.235 120.254 120.400 0.147 0.000 2.089 150 K HA -0.259 4.061 4.320 -0.000 0.000 0.210 150 K C 1.677 178.301 176.600 0.039 0.000 1.048 150 K CA 2.274 58.596 56.287 0.057 0.000 0.926 150 K CB -1.412 nan 32.500 nan 0.000 0.714 150 K HN 0.257 nan 8.250 nan 0.000 0.448 151 T N -3.085 111.492 114.554 0.037 0.000 3.328 151 T HA 0.555 4.905 4.350 -0.000 0.000 0.305 151 T C -0.095 174.623 174.700 0.029 0.000 0.939 151 T CA 0.624 62.738 62.100 0.024 0.000 0.950 151 T CB 0.013 68.884 68.868 0.005 0.000 1.182 151 T HN 0.674 nan 8.240 nan 0.000 0.545 152 A N 2.096 124.947 122.820 0.052 0.000 3.045 152 A HA 0.527 4.847 4.320 -0.000 0.000 0.244 152 A C -1.638 176.006 177.584 0.100 0.000 0.917 152 A CA -0.708 51.360 52.037 0.053 0.000 1.075 152 A CB 0.618 19.635 19.000 0.028 0.000 1.202 152 A HN 0.307 nan 8.150 nan 0.000 0.486 153 P HA -0.157 nan 4.420 nan 0.000 0.213 153 P C 1.439 178.787 177.300 0.079 0.000 1.170 153 P CA 2.452 65.614 63.100 0.103 0.000 0.893 153 P CB 0.066 31.784 31.700 0.031 0.000 0.784 154 E N 0.622 120.851 120.200 0.048 0.000 2.267 154 E HA -0.251 4.098 4.350 -0.000 0.000 0.197 154 E C 2.075 178.707 176.600 0.053 0.000 0.998 154 E CA 1.791 58.216 56.400 0.042 0.000 0.830 154 E CB -1.279 28.438 29.700 0.029 0.000 0.751 154 E HN 0.579 nan 8.360 nan 0.000 0.491 155 Q N -0.411 119.424 119.800 0.058 0.000 2.084 155 Q HA -0.074 4.266 4.340 -0.000 0.000 0.194 155 Q C 2.531 178.568 176.000 0.062 0.000 0.969 155 Q CA 1.217 57.050 55.803 0.049 0.000 0.829 155 Q CB -0.056 28.700 28.738 0.031 0.000 0.904 155 Q HN 0.439 nan 8.270 nan 0.000 0.464 156 S N 1.266 117.019 115.700 0.087 0.000 2.378 156 S HA -0.338 4.132 4.470 -0.000 0.000 0.229 156 S C 1.797 176.478 174.600 0.135 0.000 1.052 156 S CA 1.863 60.123 58.200 0.100 0.000 1.084 156 S CB -0.615 62.751 63.200 0.277 0.000 0.950 156 S HN 0.461 nan 8.310 nan 0.000 0.440 157 R N 1.618 122.219 120.500 0.168 0.000 2.122 157 R HA -0.244 4.096 4.340 -0.000 0.000 0.236 157 R C 2.504 178.881 176.300 0.129 0.000 1.129 157 R CA 2.533 58.723 56.100 0.150 0.000 0.925 157 R CB -0.778 29.580 30.300 0.097 0.000 0.850 157 R HN 0.399 nan 8.270 nan 0.000 0.431 158 K N -0.178 120.279 120.400 0.095 0.000 2.089 158 K HA -0.255 4.065 4.320 -0.000 0.000 0.210 158 K C 2.366 179.026 176.600 0.099 0.000 1.048 158 K CA 2.663 59.002 56.287 0.086 0.000 0.926 158 K CB -1.882 30.655 32.500 0.062 0.000 0.714 158 K HN 0.755 nan 8.250 nan 0.000 0.448 159 E N 0.984 121.228 120.200 0.075 0.000 2.058 159 E HA -0.132 4.218 4.350 -0.000 0.000 0.194 159 E C 2.128 178.809 176.600 0.136 0.000 0.997 159 E CA 1.620 58.053 56.400 0.055 0.000 0.801 159 E CB -0.650 nan 29.700 nan 0.000 0.746 159 E HN 0.720 nan 8.360 nan 0.000 0.450 160 I N 1.060 121.740 120.570 0.184 0.000 2.090 160 I HA -0.259 3.910 4.170 -0.000 0.000 0.236 160 I C 2.474 178.812 176.117 0.368 0.000 1.064 160 I CA 1.772 63.319 61.300 0.411 0.000 1.324 160 I CB -0.618 37.664 38.000 0.471 0.000 1.044 160 I HN 0.316 nan 8.210 nan 0.000 0.399 161 N N 0.040 118.890 118.700 0.250 0.000 2.417 161 N HA -0.162 4.578 4.740 -0.000 0.000 0.187 161 N C 1.500 177.119 175.510 0.182 0.000 1.027 161 N CA 1.503 54.669 53.050 0.195 0.000 0.891 161 N CB -0.119 38.452 38.487 0.139 0.000 0.956 161 N HN 0.451 nan 8.380 nan 0.000 0.442 162 T N -0.574 114.102 114.554 0.203 0.000 2.901 162 T HA -0.086 4.264 4.350 -0.000 0.000 0.252 162 T C 1.245 176.079 174.700 0.224 0.000 1.035 162 T CA 0.237 62.441 62.100 0.172 0.000 1.142 162 T CB -0.275 68.680 68.868 0.145 0.000 0.869 162 T HN 0.389 nan 8.240 nan 0.000 0.442 163 W N 2.459 123.827 121.300 0.114 0.000 2.321 163 W HA -0.207 4.453 4.660 -0.000 0.000 0.306 163 W C 1.933 178.515 176.519 0.105 0.000 1.217 163 W CA 0.897 58.318 57.345 0.126 0.000 1.257 163 W CB -0.782 28.804 29.460 0.211 0.000 1.145 163 W HN -0.023 nan 8.180 nan 0.000 0.509 164 V N 0.456 120.502 119.914 0.220 0.000 2.233 164 V HA -0.369 3.751 4.120 -0.000 0.000 0.247 164 V C 2.198 178.259 176.094 -0.055 0.000 1.050 164 V CA 2.478 64.789 62.300 0.018 0.000 1.010 164 V CB -1.361 30.543 31.823 0.135 0.000 0.637 164 V HN 0.232 nan 8.190 nan 0.000 0.444 165 E N 0.347 120.561 120.200 0.023 0.000 2.097 165 E HA -0.303 4.047 4.350 -0.000 0.000 0.196 165 E C 2.418 178.987 176.600 -0.053 0.000 1.000 165 E CA 2.270 58.671 56.400 0.002 0.000 0.804 165 E CB -0.196 29.526 29.700 0.035 0.000 0.740 165 E HN 0.657 nan 8.360 nan 0.000 0.454 166 K N 0.429 120.790 120.400 -0.066 0.000 2.057 166 K HA -0.113 4.207 4.320 -0.000 0.000 0.206 166 K C 1.931 178.429 176.600 -0.170 0.000 1.050 166 K CA 1.455 57.688 56.287 -0.091 0.000 0.935 166 K CB -0.643 31.829 32.500 -0.047 0.000 0.715 166 K HN 0.093 nan 8.250 nan 0.000 0.439 167 Q N 0.167 119.777 119.800 -0.316 0.000 2.436 167 Q HA -0.053 4.287 4.340 -0.000 0.000 0.209 167 Q C 1.670 177.558 176.000 -0.187 0.000 0.965 167 Q CA 1.745 57.338 55.803 -0.351 0.000 0.910 167 Q CB 0.241 28.533 28.738 -0.743 0.000 0.980 167 Q HN 0.837 nan 8.270 nan 0.000 0.491 168 T N -3.092 111.373 114.554 -0.148 0.000 3.092 168 T HA 0.137 4.487 4.350 -0.000 0.000 0.258 168 T C 0.119 174.645 174.700 -0.291 0.000 1.031 168 T CA -0.187 61.865 62.100 -0.080 0.000 0.925 168 T CB 0.449 69.327 68.868 0.016 0.000 1.036 168 T HN -0.010 nan 8.240 nan 0.000 0.544 169 E N 0.471 120.508 120.200 -0.271 0.000 2.759 169 E HA -0.171 4.179 4.350 -0.000 0.000 0.280 169 E C 0.429 176.871 176.600 -0.264 0.000 1.009 169 E CA 0.833 57.025 56.400 -0.346 0.000 0.849 169 E CB -2.443 26.829 29.700 -0.714 0.000 1.415 169 E HN 0.726 nan 8.360 nan 0.000 0.412 170 S N -3.988 111.621 115.700 -0.153 0.000 3.490 170 S HA -0.326 4.144 4.470 -0.000 0.000 0.301 170 S C 1.310 175.875 174.600 -0.058 0.000 1.233 170 S CA 2.108 60.259 58.200 -0.081 0.000 0.914 170 S CB -1.744 61.416 63.200 -0.068 0.000 1.047 170 S HN 0.767 nan 8.310 nan 0.000 0.602 171 K N -0.032 120.337 120.400 -0.050 0.000 2.356 171 K HA 0.476 4.796 4.320 -0.000 0.000 0.195 171 K C 0.425 177.111 176.600 0.143 0.000 1.037 171 K CA 0.982 57.288 56.287 0.032 0.000 1.014 171 K CB 0.129 32.683 32.500 0.090 0.000 0.815 171 K HN 0.553 nan 8.250 nan 0.000 0.507 172 I N 2.223 122.888 120.570 0.158 0.000 2.330 172 I HA 0.291 4.461 4.170 -0.000 0.000 0.286 172 I C 1.110 177.291 176.117 0.106 0.000 1.025 172 I CA -0.741 60.665 61.300 0.177 0.000 1.197 172 I CB 0.333 38.439 38.000 0.176 0.000 1.358 172 I HN 0.363 nan 8.210 nan 0.000 0.467 173 K N 6.717 127.175 120.400 0.096 0.000 2.613 173 K HA 0.094 4.414 4.320 -0.000 0.000 0.186 173 K C 0.616 177.268 176.600 0.085 0.000 1.126 173 K CA 0.414 56.747 56.287 0.076 0.000 1.230 173 K CB -0.473 32.065 32.500 0.064 0.000 1.713 173 K HN 0.669 nan 8.250 nan 0.000 0.491 174 N N 1.738 120.486 118.700 0.080 0.000 2.605 174 N HA 0.058 4.798 4.740 -0.000 0.000 0.282 174 N C 0.814 176.379 175.510 0.091 0.000 1.206 174 N CA -0.064 53.036 53.050 0.083 0.000 1.074 174 N CB 0.685 39.213 38.487 0.069 0.000 1.434 174 N HN 0.430 nan 8.380 nan 0.000 0.506 175 L N 1.878 123.164 121.223 0.104 0.000 2.042 175 L HA -0.036 4.304 4.340 -0.000 0.000 0.210 175 L C 0.437 177.365 176.870 0.097 0.000 1.076 175 L CA 1.686 56.589 54.840 0.106 0.000 0.749 175 L CB 0.057 42.187 42.059 0.118 0.000 0.893 175 L HN 0.405 nan 8.230 nan 0.000 0.432 176 L N -0.488 120.794 121.223 0.099 0.000 2.317 176 L HA 0.373 4.713 4.340 -0.000 0.000 0.281 176 L C 0.122 177.030 176.870 0.063 0.000 1.024 176 L CA -0.514 54.375 54.840 0.081 0.000 0.810 176 L CB 1.567 43.682 42.059 0.093 0.000 1.240 176 L HN -0.098 nan 8.230 nan 0.000 0.427 177 S N 0.246 115.973 115.700 0.046 0.000 2.617 177 S HA 0.109 4.578 4.470 -0.000 0.000 0.283 177 S C 0.988 175.601 174.600 0.022 0.000 1.189 177 S CA -0.532 57.689 58.200 0.036 0.000 1.036 177 S CB 1.812 65.032 63.200 0.032 0.000 1.014 177 S HN 0.718 nan 8.310 nan 0.000 0.522 178 S N 1.188 116.899 115.700 0.020 0.000 2.428 178 S HA -0.193 4.277 4.470 -0.000 0.000 0.240 178 S C 1.035 175.632 174.600 -0.004 0.000 1.036 178 S CA 1.784 59.990 58.200 0.010 0.000 1.009 178 S CB -0.532 62.675 63.200 0.012 0.000 0.803 178 S HN 0.724 nan 8.310 nan 0.000 0.486 179 D N 0.072 120.471 120.400 -0.003 0.000 2.348 179 D HA 0.023 4.663 4.640 -0.000 0.000 0.211 179 D C 0.857 177.142 176.300 -0.024 0.000 0.998 179 D CA 0.299 54.292 54.000 -0.012 0.000 0.873 179 D CB -0.224 40.573 40.800 -0.005 0.000 0.925 179 D HN 0.505 nan 8.370 nan 0.000 0.524 180 D N 0.665 121.052 120.400 -0.020 0.000 2.354 180 D HA 0.034 4.674 4.640 -0.000 0.000 0.209 180 D C 0.319 176.569 176.300 -0.083 0.000 1.015 180 D CA 0.346 54.328 54.000 -0.031 0.000 0.867 180 D CB 1.668 42.468 40.800 0.001 0.000 0.933 180 D HN 0.035 nan 8.370 nan 0.000 0.520 181 V N 1.350 121.208 119.914 -0.094 0.000 2.483 181 V HA 0.337 4.457 4.120 -0.000 0.000 0.297 181 V C -0.017 175.985 176.094 -0.153 0.000 1.027 181 V CA -0.680 61.508 62.300 -0.187 0.000 0.855 181 V CB 2.480 34.231 31.823 -0.121 0.000 0.995 181 V HN -0.174 nan 8.190 nan 0.000 0.424 182 K N 2.058 122.332 120.400 -0.210 0.000 2.399 182 K HA 0.756 5.076 4.320 -0.000 0.000 0.260 182 K C 0.850 177.387 176.600 -0.105 0.000 1.049 182 K CA -0.361 55.856 56.287 -0.117 0.000 0.890 182 K CB 2.242 34.692 32.500 -0.083 0.000 1.430 182 K HN 0.515 nan 8.250 nan 0.000 0.459 183 A N 0.055 122.854 122.820 -0.034 0.000 2.119 183 A HA -0.041 4.279 4.320 -0.000 0.000 0.216 183 A C 1.408 178.996 177.584 0.005 0.000 1.152 183 A CA 1.420 53.462 52.037 0.009 0.000 0.708 183 A CB -0.552 18.455 19.000 0.012 0.000 0.805 183 A HN 0.689 nan 8.150 nan 0.000 0.460 184 T N 0.138 114.677 114.554 -0.025 0.000 3.067 184 T HA 0.029 4.379 4.350 -0.000 0.000 0.261 184 T C 0.851 175.539 174.700 -0.021 0.000 1.110 184 T CA 0.831 62.922 62.100 -0.014 0.000 1.113 184 T CB -0.322 68.532 68.868 -0.023 0.000 0.917 184 T HN 0.401 nan 8.240 nan 0.000 0.499 185 T N 1.919 116.416 114.554 -0.095 0.000 2.940 185 T HA 0.480 4.830 4.350 -0.000 0.000 0.309 185 T C 1.320 176.055 174.700 0.058 0.000 1.056 185 T CA 0.233 62.224 62.100 -0.182 0.000 1.137 185 T CB 1.148 69.620 68.868 -0.660 0.000 0.976 185 T HN 0.470 nan 8.240 nan 0.000 0.547 186 R N 1.600 122.178 120.500 0.130 0.000 2.580 186 R HA 0.614 4.954 4.340 -0.000 0.000 0.169 186 R C 0.045 176.553 176.300 0.347 0.000 1.399 186 R CA 0.033 56.322 56.100 0.315 0.000 1.206 186 R CB -0.436 29.963 30.300 0.165 0.000 1.215 186 R HN 0.528 nan 8.270 nan 0.000 0.486 187 L N 1.838 123.135 121.223 0.124 0.000 2.319 187 L HA 0.685 5.025 4.340 -0.000 0.000 0.281 187 L C -1.094 175.839 176.870 0.105 0.000 1.005 187 L CA -0.841 54.054 54.840 0.093 0.000 0.828 187 L CB 1.653 43.628 42.059 -0.140 0.000 1.227 187 L HN 0.412 nan 8.230 nan 0.000 0.415 188 I N 6.122 126.830 120.570 0.230 0.000 2.355 188 I HA 0.278 4.448 4.170 -0.000 0.000 0.288 188 I C -0.936 175.217 176.117 0.060 0.000 0.999 188 I CA -0.753 60.638 61.300 0.151 0.000 1.163 188 I CB 1.753 39.895 38.000 0.237 0.000 1.316 188 I HN 0.499 nan 8.210 nan 0.000 0.454 189 L N 9.722 130.952 121.223 0.012 0.000 2.262 189 L HA 0.478 4.818 4.340 -0.000 0.000 0.288 189 L C -0.300 176.557 176.870 -0.021 0.000 1.035 189 L CA -0.301 54.517 54.840 -0.038 0.000 0.820 189 L CB 1.253 43.299 42.059 -0.022 0.000 1.204 189 L HN 0.407 nan 8.230 nan 0.000 0.424 190 V N 3.801 123.682 119.914 -0.056 0.000 2.532 190 V HA 0.731 4.851 4.120 -0.000 0.000 0.295 190 V C -0.711 175.394 176.094 0.020 0.000 1.041 190 V CA -0.260 62.046 62.300 0.011 0.000 0.926 190 V CB 1.641 33.495 31.823 0.051 0.000 0.992 190 V HN 1.012 nan 8.190 nan 0.000 0.457 191 N N 3.559 122.267 118.700 0.013 0.000 2.571 191 N HA 0.754 5.493 4.740 -0.000 0.000 0.286 191 N C -0.705 174.696 175.510 -0.181 0.000 1.138 191 N CA -0.469 52.559 53.050 -0.036 0.000 0.859 191 N CB 2.024 40.504 38.487 -0.012 0.000 1.414 191 N HN 1.064 nan 8.380 nan 0.000 0.529 192 A N 2.290 125.010 122.820 -0.166 0.000 2.468 192 A HA 0.946 5.266 4.320 -0.000 0.000 0.270 192 A C -0.840 176.627 177.584 -0.194 0.000 1.217 192 A CA -0.920 50.967 52.037 -0.250 0.000 0.908 192 A CB 1.388 20.323 19.000 -0.109 0.000 1.423 192 A HN 0.756 nan 8.150 nan 0.000 0.459 193 I N -1.070 119.407 120.570 -0.155 0.000 2.743 193 I HA 0.294 4.464 4.170 -0.000 0.000 0.284 193 I C -1.670 174.452 176.117 0.008 0.000 1.596 193 I CA -0.421 60.858 61.300 -0.035 0.000 1.066 193 I CB 1.169 39.134 38.000 -0.059 0.000 1.473 193 I HN 0.884 nan 8.210 nan 0.000 0.428 194 Y N 7.924 128.244 120.300 0.032 0.000 2.436 194 Y HA 0.731 5.281 4.550 -0.000 0.000 0.336 194 Y C -1.356 174.728 175.900 0.307 0.000 1.318 194 Y CA -0.394 57.772 58.100 0.109 0.000 1.493 194 Y CB 1.509 40.079 38.460 0.183 0.000 1.547 194 Y HN 0.518 nan 8.280 nan 0.000 0.549 195 F N 1.124 120.650 119.950 -0.705 0.000 2.701 195 F HA 0.419 4.945 4.527 -0.000 0.000 0.310 195 F C -1.770 173.643 175.800 -0.645 0.000 0.975 195 F CA -0.543 57.149 58.000 -0.513 0.000 1.118 195 F CB -0.346 38.504 39.000 -0.250 0.000 1.399 195 F HN 0.607 nan 8.300 nan 0.000 0.662 196 K N 3.431 123.052 120.400 -1.298 0.000 2.378 196 K HA 1.036 5.356 4.320 -0.000 0.000 0.252 196 K C -1.451 174.525 176.600 -1.041 0.000 0.931 196 K CA -0.485 55.221 56.287 -0.969 0.000 0.794 196 K CB 1.831 34.036 32.500 -0.491 0.000 1.181 196 K HN 1.884 nan 8.250 nan 0.000 0.425 197 A N 0.895 123.237 122.820 -0.798 0.000 2.512 197 A HA 0.691 5.011 4.320 -0.000 0.000 0.294 197 A C -0.325 177.152 177.584 -0.178 0.000 1.054 197 A CA 0.130 51.864 52.037 -0.506 0.000 0.756 197 A CB 0.404 18.879 19.000 -0.875 0.000 1.293 197 A HN 1.558 nan 8.150 nan 0.000 0.395 198 E N 1.341 121.524 120.200 -0.028 0.000 2.343 198 E HA 0.525 4.875 4.350 -0.000 0.000 0.269 198 E C -0.210 176.492 176.600 0.170 0.000 1.047 198 E CA -0.434 55.978 56.400 0.020 0.000 0.874 198 E CB 0.532 30.256 29.700 0.039 0.000 1.033 198 E HN 0.736 nan 8.360 nan 0.000 0.409 199 W N 0.098 121.436 121.300 0.065 0.000 1.975 199 W HA 0.289 4.949 4.660 -0.000 0.000 0.359 199 W C 1.108 177.605 176.519 -0.037 0.000 1.363 199 W CA 0.092 57.392 57.345 -0.075 0.000 1.376 199 W CB 0.660 30.060 29.460 -0.100 0.000 1.231 199 W HN 0.746 nan 8.180 nan 0.000 0.641 200 E N 0.394 120.737 120.200 0.239 0.000 2.109 200 E HA 0.374 4.724 4.350 -0.000 0.000 0.278 200 E C -0.891 175.715 176.600 0.011 0.000 0.954 200 E CA -0.482 55.977 56.400 0.098 0.000 0.779 200 E CB 0.627 30.365 29.700 0.064 0.000 1.093 200 E HN 0.336 nan 8.360 nan 0.000 0.401 201 V N 3.402 123.301 119.914 -0.024 0.000 5.149 201 V HA -0.215 3.905 4.120 -0.000 0.000 0.365 201 V C -0.391 175.603 176.094 -0.167 0.000 0.607 201 V CA 0.593 62.814 62.300 -0.131 0.000 1.433 201 V CB -1.649 30.032 31.823 -0.238 0.000 1.723 201 V HN 0.844 nan 8.190 nan 0.000 0.491 202 K N 2.991 123.373 120.400 -0.031 0.000 2.319 202 K HA 0.583 4.903 4.320 -0.000 0.000 0.265 202 K C 0.135 176.709 176.600 -0.043 0.000 1.000 202 K CA -0.178 56.159 56.287 0.084 0.000 0.943 202 K CB 0.400 32.986 32.500 0.143 0.000 0.950 202 K HN 0.347 nan 8.250 nan 0.000 0.485 203 F N 1.161 121.089 119.950 -0.037 0.000 2.403 203 F HA 0.100 4.627 4.527 -0.000 0.000 0.320 203 F C 0.961 176.740 175.800 -0.035 0.000 1.176 203 F CA -0.293 57.659 58.000 -0.079 0.000 1.206 203 F CB 0.556 39.509 39.000 -0.078 0.000 1.235 203 F HN 0.258 nan 8.300 nan 0.000 0.565 204 Q N 1.022 120.916 119.800 0.157 0.000 2.303 204 Q HA 0.444 4.784 4.340 -0.000 0.000 0.257 204 Q C 0.506 176.573 176.000 0.112 0.000 0.941 204 Q CA -0.349 55.512 55.803 0.095 0.000 0.931 204 Q CB 1.634 30.403 28.738 0.051 0.000 1.215 204 Q HN 0.842 nan 8.270 nan 0.000 0.437 205 A N 3.350 126.220 122.820 0.083 0.000 2.019 205 A HA -0.184 4.135 4.320 -0.000 0.000 0.219 205 A C 1.580 179.200 177.584 0.059 0.000 1.164 205 A CA 1.173 53.248 52.037 0.063 0.000 0.644 205 A CB -0.108 18.918 19.000 0.043 0.000 0.805 205 A HN 0.783 nan 8.150 nan 0.000 0.449 206 E N -0.088 120.147 120.200 0.058 0.000 2.333 206 E HA -0.155 4.195 4.350 -0.000 0.000 0.198 206 E C 1.322 177.965 176.600 0.071 0.000 1.007 206 E CA 0.969 57.400 56.400 0.053 0.000 0.845 206 E CB -0.113 29.614 29.700 0.044 0.000 0.766 206 E HN 0.607 nan 8.360 nan 0.000 0.507 207 K N 0.434 120.895 120.400 0.101 0.000 2.367 207 K HA 0.078 4.398 4.320 -0.000 0.000 0.194 207 K C 0.251 176.938 176.600 0.146 0.000 1.027 207 K CA 0.118 56.494 56.287 0.148 0.000 1.075 207 K CB 0.694 33.333 32.500 0.232 0.000 0.845 207 K HN -0.109 nan 8.250 nan 0.000 0.529 208 T N 2.175 116.791 114.554 0.103 0.000 2.752 208 T HA 0.086 4.436 4.350 -0.000 0.000 0.295 208 T C 0.018 174.754 174.700 0.060 0.000 0.923 208 T CA -0.249 61.897 62.100 0.078 0.000 1.112 208 T CB 0.778 69.666 68.868 0.034 0.000 0.884 208 T HN 0.143 nan 8.240 nan 0.000 0.525 209 S N 3.372 119.110 115.700 0.064 0.000 2.578 209 S HA 0.610 5.080 4.470 -0.000 0.000 0.301 209 S C -0.112 174.513 174.600 0.041 0.000 1.091 209 S CA -1.159 57.067 58.200 0.044 0.000 1.032 209 S CB 0.980 64.200 63.200 0.034 0.000 1.064 209 S HN 0.454 nan 8.310 nan 0.000 0.508 210 I N 3.166 123.756 120.570 0.033 0.000 2.389 210 I HA 0.231 4.401 4.170 -0.000 0.000 0.295 210 I C 0.459 176.599 176.117 0.038 0.000 1.117 210 I CA 0.193 61.515 61.300 0.038 0.000 1.317 210 I CB -0.824 37.196 38.000 0.033 0.000 1.431 210 I HN 0.653 nan 8.210 nan 0.000 0.521 211 Q N 8.462 128.292 119.800 0.050 0.000 2.286 211 Q HA 0.613 4.953 4.340 -0.000 0.000 0.250 211 Q C -2.380 173.665 176.000 0.074 0.000 1.021 211 Q CA -1.772 54.057 55.803 0.043 0.000 0.930 211 Q CB 1.481 30.234 28.738 0.025 0.000 1.266 211 Q HN 0.348 nan 8.270 nan 0.000 0.491 212 P HA 0.264 nan 4.420 nan 0.000 0.300 212 P C -1.156 176.227 177.300 0.138 0.000 1.326 212 P CA -0.430 62.724 63.100 0.091 0.000 0.844 212 P CB 0.493 32.217 31.700 0.040 0.000 0.992 213 F N 3.527 123.515 119.950 0.064 0.000 2.406 213 F HA 0.408 4.935 4.527 -0.000 0.000 0.358 213 F C 1.017 176.867 175.800 0.085 0.000 1.161 213 F CA -0.363 57.697 58.000 0.099 0.000 1.185 213 F CB -0.031 39.063 39.000 0.156 0.000 1.421 213 F HN 0.319 nan 8.300 nan 0.000 0.576 214 R N 5.536 125.879 120.500 -0.261 0.000 2.537 214 R HA 0.305 4.645 4.340 -0.000 0.000 0.281 214 R C -0.804 175.334 176.300 -0.270 0.000 0.988 214 R CA 0.277 56.255 56.100 -0.203 0.000 1.077 214 R CB -0.688 29.510 30.300 -0.171 0.000 0.932 214 R HN 0.834 nan 8.270 nan 0.000 0.409 218 N N -0.449 118.240 118.700 -0.019 0.000 2.166 218 N HA 0.084 4.824 4.740 -0.000 0.000 0.222 218 N C -0.082 175.425 175.510 -0.005 0.000 1.282 218 N CA 0.150 53.194 53.050 -0.010 0.000 0.890 218 N CB 0.774 39.256 38.487 -0.007 0.000 1.114 218 N HN 0.097 nan 8.380 nan 0.000 0.494 219 K N 0.533 120.931 120.400 -0.004 0.000 2.295 219 K HA 0.790 5.109 4.320 -0.000 0.000 0.239 219 K C -0.629 175.978 176.600 0.011 0.000 0.991 219 K CA -0.520 55.773 56.287 0.008 0.000 0.845 219 K CB 1.690 nan 32.500 nan 0.000 1.197 219 K HN 0.309 nan 8.250 nan 0.000 0.441 220 S N -1.252 114.467 115.700 0.033 0.000 2.675 220 S HA 0.611 5.081 4.470 -0.000 0.000 0.297 220 S C -1.445 173.200 174.600 0.076 0.000 1.035 220 S CA 0.325 58.556 58.200 0.051 0.000 0.852 220 S CB 0.393 63.607 63.200 0.022 0.000 1.051 220 S HN 1.657 nan 8.310 nan 0.000 0.451 221 K N 3.177 123.652 120.400 0.126 0.000 2.509 221 K HA 0.953 5.273 4.320 -0.000 0.000 0.266 221 K C -3.483 173.209 176.600 0.152 0.000 0.987 221 K CA -1.611 54.746 56.287 0.118 0.000 0.868 221 K CB 1.277 33.845 32.500 0.113 0.000 1.421 221 K HN 0.595 nan 8.250 nan 0.000 0.444 222 P HA 0.647 nan 4.420 nan 0.000 0.279 222 P C -0.694 176.680 177.300 0.123 0.000 1.252 222 P CA -0.461 62.707 63.100 0.113 0.000 0.811 222 P CB 1.221 32.964 31.700 0.073 0.000 1.035 223 V N -2.648 117.337 119.914 0.119 0.000 3.000 223 V HA 0.411 4.531 4.120 -0.000 0.000 0.300 223 V C -0.509 175.627 176.094 0.070 0.000 1.251 223 V CA -1.219 61.140 62.300 0.098 0.000 0.972 223 V CB 1.732 33.631 31.823 0.126 0.000 1.065 223 V HN 0.289 nan 8.190 nan 0.000 0.431 224 K N 3.165 123.589 120.400 0.041 0.000 2.382 224 K HA 0.331 4.651 4.320 -0.000 0.000 0.286 224 K C -0.430 176.182 176.600 0.020 0.000 1.062 224 K CA -0.121 56.180 56.287 0.024 0.000 1.000 224 K CB 0.578 33.080 32.500 0.002 0.000 0.954 224 K HN 0.749 nan 8.250 nan 0.000 0.470 225 M N 5.633 125.261 119.600 0.045 0.000 2.111 225 M HA 0.192 4.672 4.480 -0.000 0.000 0.351 225 M C -0.485 175.855 176.300 0.067 0.000 1.214 225 M CA 0.005 55.343 55.300 0.064 0.000 1.120 225 M CB 0.426 33.092 32.600 0.111 0.000 1.443 225 M HN 0.508 nan 8.290 nan 0.000 0.429 226 M N 3.279 122.848 119.600 -0.052 0.000 2.184 226 M HA 0.188 4.668 4.480 -0.000 0.000 0.296 226 M C -0.843 175.548 176.300 0.151 0.000 1.165 226 M CA 0.572 55.810 55.300 -0.103 0.000 1.175 226 M CB 0.467 32.667 32.600 -0.667 0.000 1.392 226 M HN 0.679 nan 8.290 nan 0.000 0.457 227 Y N 1.272 121.675 120.300 0.172 0.000 2.604 227 Y HA 0.606 5.156 4.550 -0.000 0.000 0.331 227 Y C -1.451 174.547 175.900 0.163 0.000 1.158 227 Y CA -1.371 56.810 58.100 0.136 0.000 1.056 227 Y CB 1.390 39.837 38.460 -0.022 0.000 1.330 227 Y HN 0.748 nan 8.280 nan 0.000 0.457 228 M N 2.095 120.934 119.600 -1.268 0.000 2.755 228 M HA 0.861 5.341 4.480 -0.000 0.000 0.276 228 M C -2.006 173.712 176.300 -0.970 0.000 1.129 228 M CA -0.842 53.801 55.300 -1.095 0.000 0.832 228 M CB 1.430 33.594 32.600 -0.727 0.000 1.700 228 M HN 0.974 nan 8.290 nan 0.000 0.518 229 R N 1.426 121.552 120.500 -0.623 0.000 2.393 229 R HA 0.882 5.222 4.340 -0.000 0.000 0.315 229 R C -1.453 174.657 176.300 -0.317 0.000 0.952 229 R CA -0.141 55.751 56.100 -0.346 0.000 0.842 229 R CB 0.804 30.984 30.300 -0.201 0.000 1.163 229 R HN 0.906 nan 8.270 nan 0.000 0.450 230 D N -0.269 119.946 120.400 -0.309 0.000 2.970 230 D HA 0.393 5.033 4.640 -0.000 0.000 0.344 230 D C -1.091 174.878 176.300 -0.551 0.000 1.365 230 D CA 0.005 53.721 54.000 -0.474 0.000 0.910 230 D CB 2.155 42.550 40.800 -0.675 0.000 1.445 230 D HN 0.394 nan 8.370 nan 0.000 0.532 231 T N 0.869 114.959 114.554 -0.774 0.000 2.797 231 T HA 0.682 5.032 4.350 -0.000 0.000 0.279 231 T C -0.710 173.441 174.700 -0.916 0.000 0.991 231 T CA -0.270 61.464 62.100 -0.610 0.000 0.979 231 T CB 0.418 69.056 68.868 -0.384 0.000 0.943 231 T HN 0.163 nan 8.240 nan 0.000 0.444 232 F N 2.345 122.151 119.950 -0.241 0.000 2.613 232 F HA 0.477 5.004 4.527 -0.000 0.000 0.310 232 F C -2.533 173.126 175.800 -0.235 0.000 1.085 232 F CA -2.786 55.049 58.000 -0.275 0.000 0.945 232 F CB 1.962 40.737 39.000 -0.374 0.000 1.298 232 F HN 0.298 nan 8.300 nan 0.000 0.455 233 P HA 0.266 nan 4.420 nan 0.000 0.276 233 P C -1.046 176.201 177.300 -0.087 0.000 1.235 233 P CA -0.106 62.968 63.100 -0.044 0.000 0.772 233 P CB 1.052 32.733 31.700 -0.032 0.000 0.871 234 V N 4.026 123.899 119.914 -0.068 0.000 3.001 234 V HA 0.556 4.676 4.120 -0.000 0.000 0.314 234 V C -0.615 175.460 176.094 -0.031 0.000 1.099 234 V CA -0.766 61.480 62.300 -0.090 0.000 0.989 234 V CB 2.334 34.108 31.823 -0.081 0.000 1.040 234 V HN 0.313 nan 8.190 nan 0.000 0.434 235 L N 3.809 125.018 121.223 -0.024 0.000 2.441 235 L HA 0.666 5.006 4.340 -0.000 0.000 0.270 235 L C -0.955 175.824 176.870 -0.152 0.000 0.973 235 L CA 0.076 54.873 54.840 -0.071 0.000 0.842 235 L CB 1.164 43.188 42.059 -0.059 0.000 1.239 235 L HN 0.558 nan 8.230 nan 0.000 0.406 236 I N 6.038 126.515 120.570 -0.155 0.000 2.707 236 I HA 0.691 4.861 4.170 -0.000 0.000 0.309 236 I C -0.278 175.671 176.117 -0.281 0.000 1.001 236 I CA -0.760 60.425 61.300 -0.191 0.000 1.129 236 I CB 1.884 39.834 38.000 -0.084 0.000 1.308 236 I HN 0.764 nan 8.210 nan 0.000 0.466 237 M N 1.346 120.754 119.600 -0.321 0.000 2.429 237 M HA 0.275 4.755 4.480 -0.000 0.000 0.221 237 M C -0.479 175.687 176.300 -0.224 0.000 0.942 237 M CA -0.620 54.505 55.300 -0.291 0.000 0.805 237 M CB 0.856 33.203 32.600 -0.422 0.000 2.336 237 M HN 0.548 nan 8.290 nan 0.000 0.447 238 E N 1.934 122.065 120.200 -0.115 0.000 2.358 238 E HA 0.114 4.464 4.350 -0.000 0.000 0.195 238 E C 1.772 178.354 176.600 -0.029 0.000 1.010 238 E CA 1.918 58.284 56.400 -0.058 0.000 0.856 238 E CB -0.376 29.303 29.700 -0.034 0.000 0.795 238 E HN 0.899 nan 8.360 nan 0.000 0.504 239 K N 0.453 120.829 120.400 -0.039 0.000 1.980 239 K HA -0.024 4.296 4.320 -0.000 0.000 0.223 239 K C 2.120 178.750 176.600 0.051 0.000 1.052 239 K CA 2.016 58.308 56.287 0.007 0.000 0.974 239 K CB -0.741 31.763 32.500 0.006 0.000 0.734 239 K HN 0.476 nan 8.250 nan 0.000 0.447 240 M N 0.317 119.961 119.600 0.073 0.000 2.530 240 M HA 0.156 4.636 4.480 -0.000 0.000 0.231 240 M C 0.826 177.269 176.300 0.239 0.000 1.180 240 M CA 0.664 56.086 55.300 0.204 0.000 0.985 240 M CB -0.736 32.089 32.600 0.374 0.000 1.623 240 M HN 0.656 nan 8.290 nan 0.000 0.475 241 N N 1.839 120.600 118.700 0.101 0.000 2.650 241 N HA -0.202 4.538 4.740 -0.000 0.000 0.272 241 N C -0.711 174.920 175.510 0.201 0.000 1.058 241 N CA 1.282 54.386 53.050 0.090 0.000 0.765 241 N CB -2.324 36.215 38.487 0.086 0.000 0.902 241 N HN 0.654 nan 8.380 nan 0.000 0.551 242 F N -3.820 116.112 119.950 -0.030 0.000 2.704 242 F HA 0.761 5.288 4.527 -0.000 0.000 0.312 242 F C -0.580 175.198 175.800 -0.037 0.000 1.108 242 F CA -0.652 57.338 58.000 -0.017 0.000 1.005 242 F CB 0.287 39.286 39.000 -0.002 0.000 1.277 242 F HN 0.562 nan 8.300 nan 0.000 0.445 243 K N 3.898 124.323 120.400 0.041 0.000 2.156 243 K HA 0.881 5.201 4.320 -0.000 0.000 0.254 243 K C -1.525 175.298 176.600 0.371 0.000 0.950 243 K CA -0.700 55.609 56.287 0.037 0.000 0.849 243 K CB 2.134 34.724 32.500 0.151 0.000 1.100 243 K HN 0.966 nan 8.250 nan 0.000 0.434 244 M N 2.144 121.899 119.600 0.258 0.000 2.465 244 M HA 0.657 5.137 4.480 -0.000 0.000 0.316 244 M C -1.379 174.948 176.300 0.045 0.000 1.121 244 M CA -1.099 54.390 55.300 0.315 0.000 0.934 244 M CB 1.563 34.371 32.600 0.347 0.000 1.692 244 M HN 0.801 nan 8.290 nan 0.000 0.444 245 I N 2.199 122.681 120.570 -0.148 0.000 2.730 245 I HA 0.398 4.568 4.170 -0.000 0.000 0.298 245 I C -1.210 174.608 176.117 -0.499 0.000 1.089 245 I CA -0.251 60.739 61.300 -0.516 0.000 1.041 245 I CB 2.201 39.500 38.000 -1.167 0.000 1.235 245 I HN 0.750 nan 8.210 nan 0.000 0.423 246 E N 7.673 127.517 120.200 -0.594 0.000 2.114 246 E HA 0.435 4.785 4.350 -0.000 0.000 0.266 246 E C -1.842 174.361 176.600 -0.663 0.000 0.896 246 E CA -0.627 55.229 56.400 -0.906 0.000 0.750 246 E CB 1.112 30.263 29.700 -0.914 0.000 1.121 246 E HN 0.623 nan 8.360 nan 0.000 0.413 247 L N 6.810 127.629 121.223 -0.675 0.000 2.283 247 L HA 0.435 4.775 4.340 -0.000 0.000 0.281 247 L C -2.284 174.386 176.870 -0.333 0.000 1.033 247 L CA -2.164 52.277 54.840 -0.665 0.000 0.848 247 L CB 1.062 42.564 42.059 -0.928 0.000 1.226 247 L HN 0.432 nan 8.230 nan 0.000 0.429 248 P HA 0.148 nan 4.420 nan 0.000 0.275 248 P C -0.912 176.421 177.300 0.055 0.000 1.227 248 P CA -0.050 63.046 63.100 -0.007 0.000 0.781 248 P CB 0.486 32.197 31.700 0.017 0.000 0.906 249 Y N 0.751 121.191 120.300 0.233 0.000 2.282 249 Y HA 0.162 4.712 4.550 -0.000 0.000 0.335 249 Y C 0.938 176.931 175.900 0.154 0.000 1.335 249 Y CA -0.588 57.649 58.100 0.230 0.000 1.529 249 Y CB 0.153 38.698 38.460 0.141 0.000 1.429 249 Y HN 0.097 nan 8.280 nan 0.000 0.563 250 V N 0.380 120.474 119.914 0.299 0.000 2.992 250 V HA -0.194 3.926 4.120 -0.000 0.000 0.294 250 V C 0.816 177.003 176.094 0.155 0.000 1.254 250 V CA -0.223 62.185 62.300 0.180 0.000 1.359 250 V CB -0.385 31.526 31.823 0.146 0.000 0.914 250 V HN 0.786 nan 8.190 nan 0.000 0.519 251 K N 1.928 122.387 120.400 0.099 0.000 2.850 251 K HA -0.294 4.026 4.320 -0.000 0.000 0.254 251 K C 1.279 177.933 176.600 0.089 0.000 0.991 251 K CA 1.499 57.834 56.287 0.079 0.000 0.751 251 K CB -2.036 30.510 32.500 0.076 0.000 1.215 251 K HN 0.968 nan 8.250 nan 0.000 0.473 252 R N -1.266 119.300 120.500 0.111 0.000 3.741 252 R HA -0.354 3.986 4.340 -0.000 0.000 0.292 252 R C 1.115 177.481 176.300 0.109 0.000 1.176 252 R CA 1.694 57.861 56.100 0.113 0.000 0.794 252 R CB -1.366 28.977 30.300 0.071 0.000 1.213 252 R HN 0.829 nan 8.270 nan 0.000 0.494 253 E N -0.946 119.325 120.200 0.117 0.000 2.028 253 E HA -0.089 4.261 4.350 -0.000 0.000 0.191 253 E C 1.260 177.821 176.600 -0.066 0.000 0.988 253 E CA 1.733 58.152 56.400 0.032 0.000 0.799 253 E CB -0.069 29.727 29.700 0.160 0.000 0.755 253 E HN 0.376 nan 8.360 nan 0.000 0.447 254 L N 0.738 121.991 121.223 0.050 0.000 2.346 254 L HA 0.637 4.977 4.340 -0.000 0.000 0.274 254 L C -0.012 177.096 176.870 0.396 0.000 1.007 254 L CA -0.837 54.046 54.840 0.072 0.000 0.818 254 L CB 1.797 43.750 42.059 -0.177 0.000 1.284 254 L HN -0.052 nan 8.230 nan 0.000 0.424 255 S N 2.024 118.004 115.700 0.465 0.000 2.595 255 S HA 0.852 5.322 4.470 -0.000 0.000 0.281 255 S C -0.530 174.398 174.600 0.547 0.000 1.117 255 S CA -0.479 58.003 58.200 0.470 0.000 0.873 255 S CB 1.792 65.137 63.200 0.242 0.000 1.108 255 S HN 1.026 nan 8.310 nan 0.000 0.477 256 M N 2.605 122.405 119.600 0.334 0.000 2.268 256 M HA 0.597 5.077 4.480 -0.000 0.000 0.344 256 M C -2.095 174.211 176.300 0.009 0.000 1.106 256 M CA -0.481 55.030 55.300 0.352 0.000 1.010 256 M CB 0.451 33.314 32.600 0.439 0.000 1.649 256 M HN 0.580 nan 8.290 nan 0.000 0.443 257 F N 5.334 125.092 119.950 -0.319 0.000 2.458 257 F HA 0.533 5.060 4.527 -0.000 0.000 0.336 257 F C -0.293 175.367 175.800 -0.234 0.000 1.114 257 F CA -0.715 57.032 58.000 -0.422 0.000 0.987 257 F CB 1.395 39.912 39.000 -0.805 0.000 1.130 257 F HN 0.394 nan 8.300 nan 0.000 0.458 258 I N 5.238 125.861 120.570 0.089 0.000 2.405 258 I HA 0.232 4.402 4.170 -0.000 0.000 0.280 258 I C -1.127 175.200 176.117 0.350 0.000 1.027 258 I CA -0.773 60.683 61.300 0.260 0.000 1.161 258 I CB 1.036 39.134 38.000 0.162 0.000 1.300 258 I HN 0.256 nan 8.210 nan 0.000 0.463 259 L N 7.225 128.679 121.223 0.384 0.000 2.325 259 L HA 0.335 4.675 4.340 -0.000 0.000 0.284 259 L C -0.229 176.884 176.870 0.405 0.000 1.089 259 L CA 0.331 55.405 54.840 0.390 0.000 0.836 259 L CB 0.626 42.800 42.059 0.192 0.000 1.184 259 L HN 0.495 nan 8.230 nan 0.000 0.444 260 L N 6.959 128.417 121.223 0.391 0.000 2.325 260 L HA 0.642 4.982 4.340 -0.000 0.000 0.281 260 L C -2.264 174.761 176.870 0.258 0.000 1.004 260 L CA -1.721 53.258 54.840 0.232 0.000 0.823 260 L CB 2.132 44.155 42.059 -0.061 0.000 1.236 260 L HN 0.380 nan 8.230 nan 0.000 0.415 261 P HA 0.030 nan 4.420 nan 0.000 0.271 261 P C -0.238 177.224 177.300 0.270 0.000 1.220 261 P CA -0.054 63.223 63.100 0.296 0.000 0.768 261 P CB 1.017 32.874 31.700 0.261 0.000 0.848 262 D N 1.339 121.836 120.400 0.161 0.000 2.218 262 D HA -0.181 4.459 4.640 -0.000 0.000 0.194 262 D C 0.565 176.880 176.300 0.024 0.000 1.007 262 D CA 1.800 55.840 54.000 0.066 0.000 0.879 262 D CB 0.286 41.102 40.800 0.027 0.000 0.918 262 D HN 0.530 nan 8.370 nan 0.000 0.449 270 G N 1.571 110.405 108.800 0.056 0.000 2.176 270 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.253 270 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.253 270 G C 0.667 175.633 174.900 0.111 0.000 0.979 270 G CA 0.501 45.636 45.100 0.059 0.000 0.641 270 G HN 0.626 nan 8.290 nan 0.000 0.530 271 L N -0.068 121.239 121.223 0.139 0.000 2.249 271 L HA 0.289 4.629 4.340 -0.000 0.000 0.207 271 L C 3.150 180.130 176.870 0.182 0.000 1.090 271 L CA 1.593 56.550 54.840 0.195 0.000 0.802 271 L CB -0.623 41.570 42.059 0.223 0.000 0.947 271 L HN 0.435 nan 8.230 nan 0.000 0.453 272 E N 0.424 120.705 120.200 0.136 0.000 2.136 272 E HA -0.401 3.949 4.350 -0.000 0.000 0.208 272 E C 2.114 178.782 176.600 0.113 0.000 1.035 272 E CA 2.658 59.127 56.400 0.116 0.000 0.838 272 E CB -1.210 28.535 29.700 0.076 0.000 0.748 272 E HN 0.637 nan 8.360 nan 0.000 0.459 273 Q N -0.927 118.934 119.800 0.102 0.000 2.083 273 Q HA 0.324 4.664 4.340 -0.000 0.000 0.198 273 Q C 2.824 178.887 176.000 0.105 0.000 0.969 273 Q CA 2.922 58.781 55.803 0.095 0.000 0.838 273 Q CB -1.296 27.494 28.738 0.086 0.000 0.900 273 Q HN 1.436 nan 8.270 nan 0.000 0.436 274 L N 0.506 121.796 121.223 0.111 0.000 2.201 274 L HA -0.019 4.320 4.340 -0.000 0.000 0.212 274 L C 2.236 179.145 176.870 0.065 0.000 1.105 274 L CA 2.435 57.317 54.840 0.071 0.000 0.775 274 L CB -1.117 40.964 42.059 0.036 0.000 0.913 274 L HN 0.729 nan 8.230 nan 0.000 0.440 275 E N -0.091 120.198 120.200 0.148 0.000 2.285 275 E HA -0.069 4.281 4.350 -0.000 0.000 0.194 275 E C 2.647 179.344 176.600 0.162 0.000 0.997 275 E CA 0.891 57.415 56.400 0.207 0.000 0.845 275 E CB -0.149 29.790 29.700 0.399 0.000 0.782 275 E HN 0.785 nan 8.360 nan 0.000 0.491 276 R N 1.849 122.423 120.500 0.123 0.000 2.061 276 R HA -0.116 4.224 4.340 -0.000 0.000 0.230 276 R C 1.885 178.237 176.300 0.085 0.000 1.140 276 R CA 1.401 57.557 56.100 0.094 0.000 0.940 276 R CB -1.215 nan 30.300 nan 0.000 0.839 276 R HN 0.067 nan 8.270 nan 0.000 0.429 277 E N 0.424 120.680 120.200 0.094 0.000 2.333 277 E HA -0.064 4.286 4.350 -0.000 0.000 0.198 277 E C 0.400 177.046 176.600 0.076 0.000 1.007 277 E CA 0.043 56.505 56.400 0.104 0.000 0.845 277 E CB -0.719 29.077 29.700 0.160 0.000 0.766 277 E HN 0.412 nan 8.360 nan 0.000 0.507 278 L N 1.728 122.986 121.223 0.059 0.000 2.559 278 L HA -0.042 4.298 4.340 -0.000 0.000 0.274 278 L C -0.053 176.805 176.870 -0.021 0.000 1.205 278 L CA 1.029 55.876 54.840 0.010 0.000 0.907 278 L CB 0.413 42.498 42.059 0.045 0.000 1.153 278 L HN -0.162 nan 8.230 nan 0.000 0.490 279 T N 3.501 117.991 114.554 -0.108 0.000 2.816 279 T HA 0.144 4.494 4.350 -0.000 0.000 0.299 279 T C -0.185 174.433 174.700 -0.138 0.000 1.230 279 T CA -0.229 61.811 62.100 -0.101 0.000 1.007 279 T CB 0.962 69.758 68.868 -0.121 0.000 1.289 279 T HN 0.445 nan 8.240 nan 0.000 0.508 280 Y N 1.146 121.324 120.300 -0.205 0.000 2.475 280 Y HA 0.164 4.714 4.550 -0.000 0.000 0.289 280 Y C 2.250 178.007 175.900 -0.238 0.000 1.121 280 Y CA 1.931 59.894 58.100 -0.229 0.000 1.257 280 Y CB -0.433 37.902 38.460 -0.210 0.000 1.026 280 Y HN 0.868 nan 8.280 nan 0.000 0.555 281 E N 0.967 121.035 120.200 -0.220 0.000 2.006 281 E HA -0.207 4.143 4.350 -0.000 0.000 0.192 281 E C 2.142 178.457 176.600 -0.476 0.000 0.993 281 E CA 1.815 58.051 56.400 -0.274 0.000 0.808 281 E CB -0.752 28.857 29.700 -0.151 0.000 0.764 281 E HN 0.605 nan 8.360 nan 0.000 0.449 282 R N -0.634 119.520 120.500 -0.577 0.000 2.103 282 R HA -0.083 4.257 4.340 -0.000 0.000 0.242 282 R C 2.487 177.827 176.300 -1.599 0.000 1.142 282 R CA 1.417 56.842 56.100 -1.126 0.000 0.960 282 R CB -0.463 29.183 30.300 -1.090 0.000 0.858 282 R HN 0.314 nan 8.270 nan 0.000 0.439 283 L N 0.217 120.863 121.223 -0.963 0.000 2.017 283 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 283 L C 2.268 178.875 176.870 -0.439 0.000 1.073 283 L CA 1.730 56.245 54.840 -0.541 0.000 0.745 283 L CB -0.784 41.041 42.059 -0.391 0.000 0.894 283 L HN 0.049 nan 8.230 nan 0.000 0.432 284 S N -0.737 114.578 115.700 -0.642 0.000 2.368 284 S HA -0.194 4.276 4.470 -0.000 0.000 0.224 284 S C 2.174 176.634 174.600 -0.234 0.000 1.029 284 S CA 1.222 59.136 58.200 -0.477 0.000 0.988 284 S CB -0.329 62.505 63.200 -0.611 0.000 0.838 284 S HN 0.632 nan 8.310 nan 0.000 0.462 285 E N 0.695 120.727 120.200 -0.280 0.000 2.153 285 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 285 E C 1.593 178.282 176.600 0.149 0.000 0.988 285 E CA 1.488 57.834 56.400 -0.090 0.000 0.811 285 E CB -0.854 28.775 29.700 -0.117 0.000 0.746 285 E HN 0.678 nan 8.360 nan 0.000 0.466 286 W N 0.273 121.599 121.300 0.044 0.000 2.474 286 W HA 0.330 4.990 4.660 -0.000 0.000 0.319 286 W C 2.962 179.558 176.519 0.129 0.000 1.165 286 W CA 0.699 58.111 57.345 0.112 0.000 1.356 286 W CB -1.310 28.268 29.460 0.197 0.000 1.172 286 W HN 0.419 nan 8.180 nan 0.000 0.478 287 A N 0.625 123.682 122.820 0.395 0.000 1.958 287 A HA -0.228 4.092 4.320 -0.000 0.000 0.221 287 A C 1.616 179.351 177.584 0.252 0.000 1.178 287 A CA 2.365 54.592 52.037 0.317 0.000 0.642 287 A CB -0.897 18.114 19.000 0.017 0.000 0.816 287 A HN 0.293 nan 8.150 nan 0.000 0.453 288 D N -0.340 120.154 120.400 0.156 0.000 2.355 288 D HA 0.049 4.689 4.640 -0.000 0.000 0.218 288 D C 0.775 177.155 176.300 0.133 0.000 1.004 288 D CA 0.529 54.603 54.000 0.123 0.000 0.880 288 D CB -0.144 40.692 40.800 0.061 0.000 0.911 288 D HN 0.337 nan 8.370 nan 0.000 0.528 289 S N 0.614 116.420 115.700 0.176 0.000 2.546 289 S HA 0.143 4.613 4.470 -0.000 0.000 0.290 289 S C 1.215 175.888 174.600 0.122 0.000 1.290 289 S CA -0.029 58.268 58.200 0.162 0.000 1.069 289 S CB 0.939 64.270 63.200 0.219 0.000 0.846 289 S HN 0.275 nan 8.310 nan 0.000 0.495 290 K N 3.941 124.396 120.400 0.093 0.000 2.611 290 K HA 0.174 4.494 4.320 -0.000 0.000 0.193 290 K C 1.157 177.792 176.600 0.057 0.000 1.026 290 K CA 0.976 57.304 56.287 0.069 0.000 1.063 290 K CB -0.525 32.009 32.500 0.056 0.000 0.839 290 K HN 0.758 nan 8.250 nan 0.000 0.505 291 M N -0.845 118.795 119.600 0.066 0.000 2.337 291 M HA 0.417 4.897 4.480 -0.000 0.000 0.256 291 M C 0.715 177.032 176.300 0.028 0.000 1.075 291 M CA 0.175 55.499 55.300 0.040 0.000 1.024 291 M CB 0.462 33.084 32.600 0.036 0.000 1.429 291 M HN 0.385 nan 8.290 nan 0.000 0.497 292 M N 0.938 120.571 119.600 0.056 0.000 2.111 292 M HA 0.281 4.761 4.480 -0.000 0.000 0.351 292 M C -0.736 175.587 176.300 0.038 0.000 1.214 292 M CA 0.100 55.431 55.300 0.051 0.000 1.120 292 M CB 0.426 33.094 32.600 0.114 0.000 1.443 292 M HN 0.029 nan 8.290 nan 0.000 0.429 293 T N 2.757 117.317 114.554 0.009 0.000 2.916 293 T HA 0.340 4.690 4.350 -0.000 0.000 0.292 293 T C -0.648 174.038 174.700 -0.023 0.000 1.055 293 T CA -0.689 61.410 62.100 -0.002 0.000 1.009 293 T CB 1.206 70.072 68.868 -0.002 0.000 1.118 293 T HN 0.626 nan 8.240 nan 0.000 0.497 294 E N 2.338 122.517 120.200 -0.035 0.000 2.653 294 E HA 0.135 4.485 4.350 -0.000 0.000 0.264 294 E C -0.418 176.143 176.600 -0.064 0.000 0.949 294 E CA 0.913 57.275 56.400 -0.064 0.000 0.953 294 E CB 0.358 30.010 29.700 -0.080 0.000 0.925 294 E HN 0.632 nan 8.360 nan 0.000 0.475 295 T N 2.178 116.684 114.554 -0.079 0.000 2.982 295 T HA 0.237 4.587 4.350 -0.000 0.000 0.321 295 T C -0.458 174.186 174.700 -0.093 0.000 1.229 295 T CA -0.816 61.243 62.100 -0.067 0.000 1.044 295 T CB 1.364 70.209 68.868 -0.037 0.000 1.184 295 T HN 0.293 nan 8.240 nan 0.000 0.477 296 L N 3.648 124.814 121.223 -0.095 0.000 2.455 296 L HA 0.614 4.954 4.340 -0.000 0.000 0.272 296 L C -0.913 175.909 176.870 -0.080 0.000 1.174 296 L CA 0.477 55.247 54.840 -0.117 0.000 0.869 296 L CB 0.230 42.226 42.059 -0.105 0.000 1.130 296 L HN 0.531 nan 8.230 nan 0.000 0.474 297 V N 3.747 123.621 119.914 -0.067 0.000 2.888 297 V HA 0.296 4.416 4.120 -0.000 0.000 0.309 297 V C -1.083 175.010 176.094 -0.003 0.000 1.114 297 V CA -0.846 61.454 62.300 0.000 0.000 0.940 297 V CB 2.073 33.930 31.823 0.057 0.000 1.021 297 V HN 0.604 nan 8.190 nan 0.000 0.426 298 D N 3.056 123.484 120.400 0.048 0.000 2.441 298 D HA 0.450 5.089 4.640 -0.000 0.000 0.221 298 D C -0.547 175.811 176.300 0.097 0.000 1.156 298 D CA -0.059 54.003 54.000 0.104 0.000 0.896 298 D CB 1.018 41.934 40.800 0.193 0.000 1.028 298 D HN 0.324 nan 8.370 nan 0.000 0.509 299 L N 3.738 124.930 121.223 -0.052 0.000 2.265 299 L HA 0.320 4.659 4.340 -0.000 0.000 0.288 299 L C -0.842 176.022 176.870 -0.009 0.000 1.058 299 L CA -0.348 54.480 54.840 -0.020 0.000 0.809 299 L CB 0.538 42.531 42.059 -0.111 0.000 1.179 299 L HN 0.410 nan 8.230 nan 0.000 0.429 300 H N 5.169 124.373 119.070 0.224 0.000 2.685 300 H HA 0.530 5.086 4.556 -0.000 0.000 0.307 300 H C -1.065 174.288 175.328 0.041 0.000 1.017 300 H CA -0.436 55.719 56.048 0.179 0.000 1.237 300 H CB 1.343 31.177 29.762 0.119 0.000 1.409 300 H HN 0.461 nan 8.280 nan 0.000 0.488 301 L N 6.398 127.650 121.223 0.049 0.000 2.316 301 L HA 0.426 4.766 4.340 -0.000 0.000 0.280 301 L C -2.513 174.288 176.870 -0.115 0.000 1.006 301 L CA -2.331 52.447 54.840 -0.104 0.000 0.836 301 L CB 1.210 43.135 42.059 -0.224 0.000 1.221 301 L HN 0.364 nan 8.230 nan 0.000 0.418 302 P HA -0.084 nan 4.420 nan 0.000 0.258 302 P C -0.836 176.441 177.300 -0.039 0.000 1.187 302 P CA -0.026 63.062 63.100 -0.019 0.000 0.767 302 P CB 0.285 31.966 31.700 -0.032 0.000 0.770 303 K N 5.386 125.729 120.400 -0.094 0.000 2.250 303 K HA 0.059 4.379 4.320 -0.000 0.000 0.277 303 K C -0.098 176.448 176.600 -0.089 0.000 1.091 303 K CA -0.214 55.985 56.287 -0.146 0.000 1.046 303 K CB -0.724 31.701 32.500 -0.125 0.000 0.982 303 K HN 0.377 nan 8.250 nan 0.000 0.429 304 F N 0.399 120.153 119.950 -0.327 0.000 2.631 304 F HA 0.728 5.255 4.527 -0.000 0.000 0.350 304 F C -0.654 174.972 175.800 -0.289 0.000 1.080 304 F CA -1.189 56.576 58.000 -0.391 0.000 1.026 304 F CB 1.642 40.145 39.000 -0.827 0.000 1.347 304 F HN 0.166 nan 8.300 nan 0.000 0.501 305 S N 0.971 116.762 115.700 0.153 0.000 2.584 305 S HA 0.650 5.120 4.470 -0.000 0.000 0.280 305 S C -1.692 173.003 174.600 0.158 0.000 1.162 305 S CA -0.639 57.574 58.200 0.022 0.000 0.951 305 S CB 0.618 63.794 63.200 -0.040 0.000 1.108 305 S HN 0.753 nan 8.310 nan 0.000 0.464 306 L N 2.792 124.069 121.223 0.091 0.000 2.401 306 L HA 0.926 5.266 4.340 -0.000 0.000 0.266 306 L C 0.002 176.985 176.870 0.188 0.000 0.991 306 L CA -0.570 54.333 54.840 0.105 0.000 0.818 306 L CB 2.029 44.067 42.059 -0.035 0.000 1.321 306 L HN 0.743 nan 8.230 nan 0.000 0.413 307 E N 1.612 122.008 120.200 0.328 0.000 2.308 307 E HA 0.608 4.958 4.350 -0.000 0.000 0.275 307 E C -1.862 175.014 176.600 0.460 0.000 0.890 307 E CA -0.842 55.846 56.400 0.480 0.000 0.754 307 E CB 2.341 32.255 29.700 0.356 0.000 1.207 307 E HN 0.693 nan 8.360 nan 0.000 0.426 308 D N 0.465 121.174 120.400 0.515 0.000 2.753 308 D HA 0.571 5.211 4.640 -0.000 0.000 0.224 308 D C -0.509 175.992 176.300 0.335 0.000 1.213 308 D CA -0.691 53.550 54.000 0.401 0.000 0.833 308 D CB 2.145 43.217 40.800 0.453 0.000 1.607 308 D HN 0.465 nan 8.370 nan 0.000 0.463 309 R N 1.639 122.292 120.500 0.254 0.000 2.621 309 R HA 0.725 5.065 4.340 -0.000 0.000 0.292 309 R C -1.214 175.193 176.300 0.178 0.000 0.969 309 R CA -0.693 55.536 56.100 0.215 0.000 0.887 309 R CB 1.338 31.737 30.300 0.165 0.000 1.180 309 R HN 0.535 nan 8.270 nan 0.000 0.450 310 I N 3.067 123.742 120.570 0.175 0.000 2.512 310 I HA 0.186 4.356 4.170 -0.000 0.000 0.287 310 I C -1.082 175.079 176.117 0.074 0.000 1.069 310 I CA -0.861 60.497 61.300 0.097 0.000 1.056 310 I CB 2.153 40.175 38.000 0.038 0.000 1.229 310 I HN 0.598 nan 8.210 nan 0.000 0.429 311 D N 7.431 127.855 120.400 0.040 0.000 2.441 311 D HA 0.217 4.857 4.640 -0.000 0.000 0.221 311 D C 0.903 177.200 176.300 -0.004 0.000 1.156 311 D CA -0.179 53.838 54.000 0.028 0.000 0.896 311 D CB 1.092 41.900 40.800 0.014 0.000 1.028 311 D HN 0.529 nan 8.370 nan 0.000 0.509 312 L N 3.282 124.510 121.223 0.008 0.000 2.549 312 L HA -0.077 4.263 4.340 -0.000 0.000 0.229 312 L C 2.515 179.361 176.870 -0.040 0.000 1.158 312 L CA 0.209 55.038 54.840 -0.018 0.000 0.842 312 L CB -0.281 41.785 42.059 0.012 0.000 0.952 312 L HN 0.371 nan 8.230 nan 0.000 0.452 313 R N 0.930 121.396 120.500 -0.056 0.000 2.143 313 R HA -0.238 4.101 4.340 -0.000 0.000 0.239 313 R C 1.841 177.917 176.300 -0.372 0.000 1.126 313 R CA 2.503 58.457 56.100 -0.243 0.000 0.927 313 R CB -0.240 29.931 30.300 -0.214 0.000 0.860 313 R HN 0.364 nan 8.270 nan 0.000 0.433 314 D N -0.663 119.591 120.400 -0.244 0.000 2.123 314 D HA -0.135 4.505 4.640 -0.000 0.000 0.196 314 D C 1.851 178.043 176.300 -0.180 0.000 0.992 314 D CA 1.936 55.806 54.000 -0.216 0.000 0.833 314 D CB -0.392 40.321 40.800 -0.144 0.000 0.954 314 D HN 0.410 nan 8.370 nan 0.000 0.455 315 T N 1.759 116.227 114.554 -0.144 0.000 2.652 315 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 315 T C 2.349 176.991 174.700 -0.097 0.000 1.039 315 T CA 0.750 62.777 62.100 -0.122 0.000 1.153 315 T CB -0.436 68.355 68.868 -0.129 0.000 0.863 315 T HN 0.102 nan 8.240 nan 0.000 0.428 316 L N 0.146 121.330 121.223 -0.064 0.000 2.093 316 L HA -0.025 4.315 4.340 -0.000 0.000 0.208 316 L C 2.933 179.803 176.870 0.001 0.000 1.085 316 L CA 1.176 56.030 54.840 0.023 0.000 0.755 316 L CB -0.453 41.708 42.059 0.171 0.000 0.904 316 L HN 0.127 nan 8.230 nan 0.000 0.435 317 R N 0.009 120.417 120.500 -0.154 0.000 2.083 317 R HA -0.161 4.179 4.340 -0.000 0.000 0.237 317 R C 2.091 178.344 176.300 -0.078 0.000 1.137 317 R CA 1.633 57.636 56.100 -0.161 0.000 0.951 317 R CB -0.343 29.760 30.300 -0.328 0.000 0.851 317 R HN 0.421 nan 8.270 nan 0.000 0.434 318 N N 0.194 118.836 118.700 -0.097 0.000 2.309 318 N HA -0.112 4.628 4.740 -0.000 0.000 0.182 318 N C 1.564 177.040 175.510 -0.056 0.000 1.018 318 N CA 1.145 54.150 53.050 -0.076 0.000 0.876 318 N CB 0.006 38.439 38.487 -0.089 0.000 0.972 318 N HN 0.281 nan 8.380 nan 0.000 0.434 319 M N -1.027 118.546 119.600 -0.046 0.000 2.558 319 M HA 0.080 4.560 4.480 -0.000 0.000 0.255 319 M C 0.840 177.121 176.300 -0.032 0.000 1.113 319 M CA 0.541 55.820 55.300 -0.035 0.000 1.097 319 M CB 0.499 33.093 32.600 -0.011 0.000 1.426 319 M HN 0.274 nan 8.290 nan 0.000 0.488 320 G N 0.559 109.346 108.800 -0.020 0.000 2.273 320 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.162 320 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.162 320 G C -0.009 174.897 174.900 0.011 0.000 1.006 320 G CA -0.561 44.527 45.100 -0.020 0.000 0.704 320 G HN 0.367 nan 8.290 nan 0.000 0.487 321 M N 2.975 122.612 119.600 0.061 0.000 2.047 321 M HA 0.507 4.987 4.480 -0.000 0.000 0.342 321 M C 1.341 177.824 176.300 0.305 0.000 1.058 321 M CA 0.534 55.930 55.300 0.160 0.000 0.991 321 M CB 0.902 33.620 32.600 0.198 0.000 1.474 321 M HN 0.307 nan 8.290 nan 0.000 0.419 322 T N -1.864 112.839 114.554 0.249 0.000 3.176 322 T HA 0.081 4.431 4.350 -0.000 0.000 0.259 322 T C 1.344 176.234 174.700 0.317 0.000 0.978 322 T CA 0.497 62.755 62.100 0.263 0.000 1.050 322 T CB -0.098 68.828 68.868 0.097 0.000 1.136 322 T HN 0.501 nan 8.240 nan 0.000 0.465 323 T N 2.795 117.450 114.554 0.168 0.000 2.881 323 T HA 0.130 4.480 4.350 -0.000 0.000 0.270 323 T C 2.199 176.940 174.700 0.069 0.000 1.068 323 T CA 1.194 63.358 62.100 0.107 0.000 1.131 323 T CB -0.673 68.235 68.868 0.066 0.000 0.871 323 T HN 0.583 nan 8.240 nan 0.000 0.479 324 A N 0.264 123.085 122.820 0.001 0.000 2.216 324 A HA 0.150 4.469 4.320 -0.000 0.000 0.214 324 A C 1.405 178.671 177.584 -0.531 0.000 1.160 324 A CA 0.746 52.665 52.037 -0.195 0.000 0.725 324 A CB -0.788 18.064 19.000 -0.246 0.000 0.784 324 A HN 0.563 nan 8.150 nan 0.000 0.472 325 F N -0.503 119.412 119.950 -0.058 0.000 2.724 325 F HA 0.123 4.650 4.527 -0.000 0.000 0.306 325 F C 1.573 177.321 175.800 -0.088 0.000 1.100 325 F CA 0.457 58.401 58.000 -0.093 0.000 1.255 325 F CB -0.251 38.712 39.000 -0.062 0.000 1.072 325 F HN 0.108 nan 8.300 nan 0.000 0.589 326 T N -1.474 113.139 114.554 0.098 0.000 2.868 326 T HA 0.104 4.454 4.350 -0.000 0.000 0.292 326 T C 1.554 176.243 174.700 -0.018 0.000 1.028 326 T CA 0.170 62.295 62.100 0.041 0.000 1.059 326 T CB 1.312 70.203 68.868 0.038 0.000 0.991 326 T HN 0.274 nan 8.240 nan 0.000 0.531 327 T N -0.175 114.369 114.554 -0.016 0.000 3.025 327 T HA -0.058 4.292 4.350 -0.000 0.000 0.270 327 T C 0.801 175.478 174.700 -0.038 0.000 1.126 327 T CA 0.485 62.564 62.100 -0.034 0.000 1.105 327 T CB -0.508 68.355 68.868 -0.008 0.000 0.884 327 T HN 0.700 nan 8.240 nan 0.000 0.522 328 N N 2.350 121.037 118.700 -0.021 0.000 2.920 328 N HA 0.479 5.219 4.740 -0.000 0.000 0.310 328 N C -0.434 175.073 175.510 -0.004 0.000 1.384 328 N CA -0.096 52.948 53.050 -0.010 0.000 1.083 328 N CB 0.742 39.230 38.487 0.002 0.000 1.389 328 N HN 0.518 nan 8.380 nan 0.000 0.521 329 A N 0.237 123.040 122.820 -0.029 0.000 2.309 329 A HA 0.181 4.501 4.320 -0.000 0.000 0.298 329 A C 0.528 178.172 177.584 0.099 0.000 1.165 329 A CA -0.511 51.537 52.037 0.017 0.000 0.821 329 A CB 0.835 19.727 19.000 -0.180 0.000 1.102 329 A HN 0.160 nan 8.150 nan 0.000 0.500 330 D N 2.222 122.721 120.400 0.165 0.000 2.881 330 D HA 0.122 4.762 4.640 -0.000 0.000 0.240 330 D C -0.391 175.970 176.300 0.101 0.000 1.249 330 D CA 0.137 54.190 54.000 0.089 0.000 0.839 330 D CB -0.246 40.564 40.800 0.017 0.000 1.042 330 D HN 0.445 nan 8.370 nan 0.000 0.475 331 F N 0.485 120.350 119.950 -0.142 0.000 2.703 331 F HA 0.053 4.580 4.527 -0.000 0.000 0.299 331 F C 2.428 178.130 175.800 -0.163 0.000 1.229 331 F CA 0.052 57.948 58.000 -0.172 0.000 1.430 331 F CB -0.889 37.978 39.000 -0.222 0.000 1.053 331 F HN 0.124 nan 8.300 nan 0.000 0.513 332 R N 0.489 120.992 120.500 0.005 0.000 2.377 332 R HA 0.004 4.344 4.340 -0.000 0.000 0.207 332 R C 2.304 178.573 176.300 -0.051 0.000 1.075 332 R CA 0.995 57.080 56.100 -0.024 0.000 1.035 332 R CB -1.933 28.355 30.300 -0.020 0.000 0.857 332 R HN 0.443 nan 8.270 nan 0.000 0.475 333 G N 0.570 109.313 108.800 -0.096 0.000 2.448 333 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.218 333 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.218 333 G C 1.610 176.483 174.900 -0.044 0.000 1.135 333 G CA 1.207 46.260 45.100 -0.079 0.000 0.784 333 G HN 0.715 nan 8.290 nan 0.000 0.543 334 M N -0.915 118.590 119.600 -0.158 0.000 2.470 334 M HA 0.342 4.822 4.480 -0.000 0.000 0.262 334 M C 0.733 176.950 176.300 -0.138 0.000 1.211 334 M CA 0.453 55.599 55.300 -0.257 0.000 1.125 334 M CB 0.772 32.885 32.600 -0.813 0.000 1.480 334 M HN 0.020 nan 8.290 nan 0.000 0.541 335 T N -0.750 113.744 114.554 -0.099 0.000 2.773 335 T HA 0.719 5.069 4.350 -0.000 0.000 0.278 335 T C -1.206 173.479 174.700 -0.026 0.000 1.011 335 T CA -0.561 61.505 62.100 -0.057 0.000 1.014 335 T CB 1.903 70.714 68.868 -0.096 0.000 1.293 335 T HN 0.378 nan 8.240 nan 0.000 0.554 341 A N 4.480 127.009 122.820 -0.485 0.000 2.609 341 A HA 0.752 5.072 4.320 -0.000 0.000 0.291 341 A C -0.988 176.261 177.584 -0.559 0.000 1.096 341 A CA -0.692 50.979 52.037 -0.610 0.000 0.684 341 A CB 1.420 20.229 19.000 -0.320 0.000 1.282 341 A HN 0.625 nan 8.150 nan 0.000 0.412 342 I N 1.951 122.119 120.570 -0.670 0.000 2.533 342 I HA 0.089 4.259 4.170 -0.000 0.000 0.284 342 I C 1.350 177.404 176.117 -0.105 0.000 1.109 342 I CA 0.367 61.430 61.300 -0.395 0.000 1.412 342 I CB 1.242 38.970 38.000 -0.454 0.000 1.396 342 I HN 0.755 nan 8.210 nan 0.000 0.543 343 S N 3.037 118.720 115.700 -0.029 0.000 2.492 343 S HA 0.128 4.598 4.470 -0.000 0.000 0.218 343 S C 0.608 175.255 174.600 0.079 0.000 1.016 343 S CA -0.148 58.075 58.200 0.037 0.000 0.916 343 S CB 0.369 63.561 63.200 -0.014 0.000 0.791 343 S HN 0.533 nan 8.310 nan 0.000 0.513 344 K N -0.221 120.227 120.400 0.080 0.000 2.571 344 K HA 0.729 5.049 4.320 -0.000 0.000 0.289 344 K C -2.185 174.476 176.600 0.101 0.000 1.028 344 K CA -0.577 55.762 56.287 0.086 0.000 0.895 344 K CB 2.037 34.555 32.500 0.030 0.000 1.534 344 K HN 0.132 nan 8.250 nan 0.000 0.421 345 V N 2.070 122.041 119.914 0.096 0.000 2.735 345 V HA 0.413 4.533 4.120 -0.000 0.000 0.276 345 V C -1.490 174.654 176.094 0.083 0.000 1.083 345 V CA -0.635 61.719 62.300 0.089 0.000 0.923 345 V CB 1.277 33.170 31.823 0.117 0.000 1.053 345 V HN 0.695 nan 8.190 nan 0.000 0.471 346 I N 5.164 125.781 120.570 0.080 0.000 2.312 346 I HA 0.490 4.660 4.170 -0.000 0.000 0.290 346 I C 0.093 176.279 176.117 0.116 0.000 1.008 346 I CA -0.048 61.308 61.300 0.093 0.000 1.226 346 I CB 0.910 38.958 38.000 0.081 0.000 1.371 346 I HN 0.621 nan 8.210 nan 0.000 0.468 347 H N 6.960 126.048 119.070 0.030 0.000 2.616 347 H HA 0.619 5.175 4.556 -0.000 0.000 0.353 347 H C -1.404 173.952 175.328 0.047 0.000 1.170 347 H CA -0.682 55.379 56.048 0.020 0.000 1.212 347 H CB 1.989 31.747 29.762 -0.005 0.000 1.653 347 H HN 0.648 nan 8.280 nan 0.000 0.537 348 Q N 3.238 122.724 119.800 -0.523 0.000 2.487 348 Q HA 0.287 4.627 4.340 -0.000 0.000 0.234 348 Q C -1.661 174.209 176.000 -0.215 0.000 0.828 348 Q CA -0.466 55.264 55.803 -0.121 0.000 0.907 348 Q CB 1.036 29.802 28.738 0.046 0.000 1.462 348 Q HN 0.808 nan 8.270 nan 0.000 0.442 349 S N 1.878 117.603 115.700 0.041 0.000 2.726 349 S HA 0.970 5.440 4.470 -0.000 0.000 0.308 349 S C -0.612 174.236 174.600 0.413 0.000 1.115 349 S CA -0.575 57.642 58.200 0.027 0.000 0.965 349 S CB 1.414 64.599 63.200 -0.026 0.000 1.145 349 S HN 0.537 nan 8.310 nan 0.000 0.532 350 F N -2.344 118.042 119.950 0.725 0.000 2.741 350 F HA 0.891 5.418 4.527 -0.000 0.000 0.313 350 F C -1.307 174.865 175.800 0.619 0.000 1.153 350 F CA -1.438 56.977 58.000 0.691 0.000 0.931 350 F CB 0.935 40.161 39.000 0.376 0.000 1.335 350 F HN 0.715 nan 8.300 nan 0.000 0.460 351 V N 0.213 120.503 119.914 0.626 0.000 3.147 351 V HA 0.878 4.998 4.120 -0.000 0.000 0.299 351 V C -1.793 174.283 176.094 -0.031 0.000 1.302 351 V CA -0.202 62.254 62.300 0.261 0.000 1.015 351 V CB 2.035 33.859 31.823 0.001 0.000 1.086 351 V HN 1.903 nan 8.190 nan 0.000 0.437 352 A N 4.949 127.669 122.820 -0.167 0.000 3.007 352 A HA 0.647 4.967 4.320 -0.000 0.000 0.314 352 A C -0.779 176.549 177.584 -0.427 0.000 1.153 352 A CA -0.284 51.577 52.037 -0.292 0.000 0.780 352 A CB 0.838 19.729 19.000 -0.181 0.000 1.258 352 A HN 1.129 nan 8.150 nan 0.000 0.460 353 V N 3.124 122.590 119.914 -0.746 0.000 2.617 353 V HA 0.293 4.413 4.120 -0.000 0.000 0.304 353 V C 0.316 176.165 176.094 -0.409 0.000 1.040 353 V CA 1.145 63.048 62.300 -0.663 0.000 1.149 353 V CB 0.338 31.548 31.823 -1.020 0.000 0.914 353 V HN 1.013 nan 8.190 nan 0.000 0.487 354 D N 2.679 122.942 120.400 -0.229 0.000 2.825 354 D HA 0.219 4.859 4.640 -0.000 0.000 0.327 354 D C 0.119 176.432 176.300 0.023 0.000 1.277 354 D CA -0.789 53.127 54.000 -0.139 0.000 0.950 354 D CB 0.778 41.501 40.800 -0.129 0.000 1.438 354 D HN 0.243 nan 8.370 nan 0.000 0.526 355 E N -1.345 118.873 120.200 0.030 0.000 2.520 355 E HA 0.059 4.409 4.350 -0.000 0.000 0.201 355 E C 0.316 177.146 176.600 0.384 0.000 1.122 355 E CA 0.611 57.141 56.400 0.217 0.000 0.896 355 E CB -0.055 29.740 29.700 0.157 0.000 0.891 355 E HN 0.237 nan 8.360 nan 0.000 0.533 356 K N -1.937 118.603 120.400 0.232 0.000 2.517 356 K HA 0.416 4.736 4.320 -0.000 0.000 0.210 356 K C 0.848 177.258 176.600 -0.317 0.000 1.166 356 K CA 0.229 56.587 56.287 0.118 0.000 1.030 356 K CB 1.055 33.560 32.500 0.008 0.000 0.974 356 K HN 0.310 nan 8.250 nan 0.000 0.585 357 G N 1.036 109.321 108.800 -0.858 0.000 3.405 357 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.246 357 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.246 357 G C 0.170 174.636 174.900 -0.724 0.000 1.852 357 G CA 0.341 44.479 45.100 -1.603 0.000 1.510 357 G HN 1.052 nan 8.290 nan 0.000 0.570 358 T N -3.030 111.259 114.554 -0.441 0.000 2.821 358 T HA 0.725 5.075 4.350 -0.000 0.000 0.306 358 T C 0.283 174.834 174.700 -0.249 0.000 1.313 358 T CA 1.034 62.947 62.100 -0.310 0.000 1.012 358 T CB 1.117 69.838 68.868 -0.246 0.000 1.298 358 T HN 2.298 nan 8.240 nan 0.000 0.502 359 E N -0.521 119.585 120.200 -0.157 0.000 0.993 359 E HA 0.232 4.582 4.350 -0.000 0.000 0.180 359 E C 0.410 176.949 176.600 -0.103 0.000 0.713 359 E CA 0.893 57.239 56.400 -0.090 0.000 0.414 359 E CB -1.964 27.750 29.700 0.023 0.000 1.047 359 E HN 1.488 nan 8.360 nan 0.000 0.238 360 A N 0.333 123.085 122.820 -0.113 0.000 2.312 360 A HA 0.848 5.168 4.320 -0.000 0.000 0.326 360 A C 0.667 178.225 177.584 -0.042 0.000 1.172 360 A CA 0.052 52.032 52.037 -0.095 0.000 0.821 360 A CB 1.443 20.374 19.000 -0.115 0.000 1.166 360 A HN 1.822 nan 8.150 nan 0.000 0.493 361 A N 1.695 124.500 122.820 -0.024 0.000 2.410 361 A HA 0.576 4.896 4.320 -0.000 0.000 0.292 361 A C 0.638 178.215 177.584 -0.011 0.000 1.232 361 A CA 0.447 52.480 52.037 -0.007 0.000 0.893 361 A CB -0.737 18.265 19.000 0.003 0.000 1.131 361 A HN 1.836 nan 8.150 nan 0.000 0.530 362 A N 2.092 124.907 122.820 -0.008 0.000 2.282 362 A HA 0.945 5.265 4.320 -0.000 0.000 0.324 362 A C 0.287 177.873 177.584 0.003 0.000 1.119 362 A CA -0.179 51.857 52.037 -0.001 0.000 0.880 362 A CB 1.154 20.155 19.000 0.002 0.000 1.294 362 A HN 2.523 nan 8.150 nan 0.000 0.493 363 A N 0.002 122.827 122.820 0.008 0.000 1.610 363 A HA 0.418 4.738 4.320 -0.000 0.000 0.236 363 A C -0.071 177.519 177.584 0.009 0.000 1.723 363 A CA 0.405 52.446 52.037 0.007 0.000 1.769 363 A CB -1.032 17.971 19.000 0.004 0.000 0.649 363 A HN 1.961 nan 8.150 nan 0.000 0.829 364 T N 0.047 114.608 114.554 0.013 0.000 3.406 364 T HA 0.476 4.826 4.350 -0.000 0.000 0.244 364 T C 1.655 176.359 174.700 0.008 0.000 0.949 364 T CA 1.286 63.394 62.100 0.014 0.000 0.926 364 T CB -0.729 68.153 68.868 0.023 0.000 1.089 364 T HN 2.005 nan 8.240 nan 0.000 0.604 365 A N 1.435 124.258 122.820 0.006 0.000 1.855 365 A HA -0.189 4.131 4.320 -0.000 0.000 0.290 365 A C 1.180 178.764 177.584 0.001 0.000 3.052 365 A CA 2.376 54.415 52.037 0.003 0.000 0.951 365 A CB -1.524 17.476 19.000 0.001 0.000 0.770 365 A HN 0.706 nan 8.150 nan 0.000 0.505 366 V N 1.423 121.336 119.914 -0.002 0.000 2.353 366 V HA 0.341 4.461 4.120 -0.000 0.000 0.264 366 V C -0.248 175.841 176.094 -0.008 0.000 1.049 366 V CA -0.093 62.204 62.300 -0.005 0.000 0.896 366 V CB 0.830 32.648 31.823 -0.008 0.000 1.025 366 V HN 0.410 nan 8.190 nan 0.000 0.475 367 I N 6.842 127.407 120.570 -0.007 0.000 2.330 367 I HA 0.487 4.657 4.170 -0.000 0.000 0.289 367 I C -0.139 175.968 176.117 -0.016 0.000 1.001 367 I CA -0.191 61.102 61.300 -0.012 0.000 1.193 367 I CB 1.646 39.643 38.000 -0.005 0.000 1.345 367 I HN 0.484 nan 8.210 nan 0.000 0.461 368 I N 5.915 126.471 120.570 -0.025 0.000 2.641 368 I HA 0.090 4.260 4.170 -0.000 0.000 0.275 368 I C 0.185 176.279 176.117 -0.037 0.000 1.129 368 I CA -0.226 61.059 61.300 -0.027 0.000 1.094 368 I CB 1.364 39.349 38.000 -0.024 0.000 1.232 368 I HN 0.507 nan 8.210 nan 0.000 0.503 369 S N 2.672 118.349 115.700 -0.038 0.000 2.586 369 S HA 0.684 5.154 4.470 -0.000 0.000 0.274 369 S C -0.139 174.434 174.600 -0.044 0.000 1.281 369 S CA -0.528 57.642 58.200 -0.051 0.000 1.035 369 S CB 1.286 64.454 63.200 -0.054 0.000 0.962 369 S HN 0.372 nan 8.310 nan 0.000 0.512 370 F N 0.282 120.200 119.950 -0.053 0.000 2.449 370 F HA 0.530 5.057 4.527 -0.000 0.000 0.344 370 F C 0.628 176.400 175.800 -0.046 0.000 1.180 370 F CA -1.399 56.575 58.000 -0.045 0.000 1.209 370 F CB -0.678 38.294 39.000 -0.045 0.000 1.440 370 F HN 0.798 nan 8.300 nan 0.000 0.526 371 T N 2.552 117.084 114.554 -0.036 0.000 2.765 371 T HA 0.393 4.743 4.350 -0.000 0.000 0.284 371 T C 0.559 175.243 174.700 -0.027 0.000 0.946 371 T CA 1.091 63.172 62.100 -0.031 0.000 1.185 371 T CB 0.263 69.123 68.868 -0.013 0.000 0.887 371 T HN 0.731 nan 8.240 nan 0.000 0.532 372 T N 1.992 116.527 114.554 -0.032 0.000 2.742 372 T HA 0.768 5.117 4.350 -0.000 0.000 0.282 372 T C -0.076 174.611 174.700 -0.022 0.000 1.025 372 T CA -0.649 61.435 62.100 -0.027 0.000 1.020 372 T CB 1.531 70.379 68.868 -0.032 0.000 1.317 372 T HN 0.653 nan 8.240 nan 0.000 0.538 373 S N 0.357 116.045 115.700 -0.019 0.000 2.521 373 S HA 0.815 5.285 4.470 -0.000 0.000 0.295 373 S C -0.046 174.548 174.600 -0.010 0.000 1.098 373 S CA -0.598 57.594 58.200 -0.013 0.000 0.999 373 S CB 0.448 63.644 63.200 -0.006 0.000 1.034 373 S HN 1.229 nan 8.310 nan 0.000 0.483 378 V N 2.368 121.809 119.914 -0.788 0.000 2.667 378 V HA 0.678 4.798 4.120 -0.000 0.000 0.308 378 V C -1.195 174.651 176.094 -0.413 0.000 1.048 378 V CA -0.919 61.106 62.300 -0.459 0.000 0.928 378 V CB 1.462 33.152 31.823 -0.221 0.000 1.004 378 V HN 0.735 nan 8.190 nan 0.000 0.444 379 L N 4.597 125.733 121.223 -0.145 0.000 2.264 379 L HA 0.482 4.822 4.340 -0.000 0.000 0.287 379 L C 0.370 177.273 176.870 0.056 0.000 1.039 379 L CA -0.058 54.770 54.840 -0.019 0.000 0.829 379 L CB 1.036 43.123 42.059 0.047 0.000 1.211 379 L HN 0.872 nan 8.230 nan 0.000 0.427 380 K N 5.333 125.764 120.400 0.051 0.000 2.363 380 K HA 0.124 4.444 4.320 -0.000 0.000 0.289 380 K C -0.683 176.003 176.600 0.143 0.000 1.063 380 K CA 0.127 56.480 56.287 0.109 0.000 0.967 380 K CB -0.515 32.033 32.500 0.079 0.000 0.987 380 K HN 0.507 nan 8.250 nan 0.000 0.473 381 F N 3.574 123.556 119.950 0.054 0.000 2.389 381 F HA 0.361 4.888 4.527 -0.000 0.000 0.327 381 F C 0.459 176.293 175.800 0.056 0.000 1.204 381 F CA -0.486 57.526 58.000 0.020 0.000 1.209 381 F CB 0.272 39.250 39.000 -0.038 0.000 1.460 381 F HN 0.656 nan 8.300 nan 0.000 0.537 382 K N 2.193 122.621 120.400 0.046 0.000 2.297 382 K HA 0.595 4.915 4.320 -0.000 0.000 0.286 382 K C -0.526 176.000 176.600 -0.123 0.000 1.053 382 K CA -0.344 55.991 56.287 0.079 0.000 0.940 382 K CB 0.786 33.271 32.500 -0.025 0.000 1.019 382 K HN 0.309 nan 8.250 nan 0.000 0.475 383 V N 4.116 123.990 119.914 -0.065 0.000 2.192 383 V HA 0.133 4.253 4.120 -0.000 0.000 0.264 383 V C -0.099 175.948 176.094 -0.078 0.000 1.155 383 V CA -0.341 61.821 62.300 -0.229 0.000 1.005 383 V CB 0.201 31.834 31.823 -0.317 0.000 1.201 383 V HN 1.004 nan 8.190 nan 0.000 0.468 384 D N 1.053 121.362 120.400 -0.152 0.000 2.501 384 D HA 0.105 4.745 4.640 -0.000 0.000 0.224 384 D C 0.395 176.364 176.300 -0.552 0.000 1.202 384 D CA -0.096 53.855 54.000 -0.081 0.000 0.829 384 D CB 0.222 40.989 40.800 -0.056 0.000 1.023 384 D HN 0.627 nan 8.370 nan 0.000 0.499 385 H N -3.016 115.777 119.070 -0.462 0.000 3.008 385 H HA 0.471 5.027 4.556 -0.000 0.000 0.354 385 H C -3.202 172.196 175.328 0.117 0.000 1.252 385 H CA -2.078 53.578 56.048 -0.652 0.000 1.117 385 H CB 0.075 29.650 29.762 -0.313 0.000 1.857 385 H HN -0.345 nan 8.280 nan 0.000 0.547 386 P HA -0.128 nan 4.420 nan 0.000 0.262 386 P C -0.808 176.792 177.300 0.500 0.000 1.151 386 P CA 1.107 64.485 63.100 0.464 0.000 0.757 386 P CB -0.164 31.683 31.700 0.246 0.000 0.754 387 F N 0.575 120.683 119.950 0.264 0.000 2.715 387 F HA 0.614 5.141 4.527 -0.000 0.000 0.318 387 F C -0.788 175.110 175.800 0.162 0.000 1.141 387 F CA -1.041 57.090 58.000 0.220 0.000 0.950 387 F CB 1.168 40.287 39.000 0.198 0.000 1.374 387 F HN 0.212 nan 8.300 nan 0.000 0.477 388 H N 0.634 119.877 119.070 0.288 0.000 2.529 388 H HA 0.645 5.201 4.556 -0.000 0.000 0.348 388 H C -1.629 173.822 175.328 0.204 0.000 1.152 388 H CA -0.314 55.743 56.048 0.015 0.000 1.202 388 H CB 2.292 32.034 29.762 -0.033 0.000 1.562 388 H HN 0.719 nan 8.280 nan 0.000 0.515 389 F N 2.233 122.165 119.950 -0.029 0.000 2.622 389 F HA 0.454 4.981 4.527 -0.000 0.000 0.318 389 F C -2.208 173.587 175.800 -0.008 0.000 1.135 389 F CA -1.323 56.727 58.000 0.084 0.000 1.015 389 F CB 0.596 39.816 39.000 0.367 0.000 1.275 389 F HN 0.299 nan 8.300 nan 0.000 0.457 390 F N 2.414 122.411 119.950 0.078 0.000 2.629 390 F HA 0.909 5.436 4.527 -0.000 0.000 0.316 390 F C -1.848 174.161 175.800 0.348 0.000 1.081 390 F CA -2.166 55.859 58.000 0.043 0.000 0.954 390 F CB 1.570 40.515 39.000 -0.092 0.000 1.337 390 F HN 0.491 nan 8.300 nan 0.000 0.474 391 I N 2.428 123.375 120.570 0.629 0.000 2.465 391 I HA 0.558 4.728 4.170 -0.000 0.000 0.291 391 I C -0.587 175.796 176.117 0.442 0.000 1.014 391 I CA -0.777 60.806 61.300 0.472 0.000 1.093 391 I CB 2.137 40.235 38.000 0.164 0.000 1.267 391 I HN 0.751 nan 8.210 nan 0.000 0.431 392 R N 3.914 124.669 120.500 0.425 0.000 2.795 392 R HA 0.324 4.664 4.340 -0.000 0.000 0.275 392 R C -0.721 175.681 176.300 0.170 0.000 0.981 392 R CA -0.695 55.575 56.100 0.283 0.000 0.917 392 R CB 1.677 32.175 30.300 0.330 0.000 1.202 392 R HN 0.639 nan 8.270 nan 0.000 0.469 393 H N 4.996 124.052 119.070 -0.024 0.000 2.820 393 H HA 0.084 4.640 4.556 -0.000 0.000 0.248 393 H C 0.063 175.448 175.328 0.095 0.000 1.714 393 H CA 0.008 56.025 56.048 -0.053 0.000 1.334 393 H CB 0.238 29.892 29.762 -0.181 0.000 1.693 393 H HN 0.614 nan 8.280 nan 0.000 0.548 394 N N 2.678 121.432 118.700 0.091 0.000 2.182 394 N HA -0.317 4.423 4.740 -0.000 0.000 0.200 394 N C 1.867 177.457 175.510 0.134 0.000 0.989 394 N CA 1.730 54.865 53.050 0.142 0.000 0.907 394 N CB 0.023 38.608 38.487 0.163 0.000 1.048 394 N HN 0.477 nan 8.380 nan 0.000 0.494 395 K N 1.287 121.731 120.400 0.073 0.000 2.020 395 K HA -0.114 4.206 4.320 -0.000 0.000 0.212 395 K C 1.890 178.643 176.600 0.255 0.000 1.050 395 K CA 2.234 58.626 56.287 0.175 0.000 0.929 395 K CB -0.418 32.225 32.500 0.239 0.000 0.714 395 K HN 0.299 nan 8.250 nan 0.000 0.443 396 S N -1.113 114.833 115.700 0.410 0.000 2.540 396 S HA 0.234 4.704 4.470 -0.000 0.000 0.218 396 S C 0.185 174.902 174.600 0.195 0.000 0.977 396 S CA -0.084 58.268 58.200 0.253 0.000 0.918 396 S CB 0.005 63.321 63.200 0.194 0.000 0.806 396 S HN 0.380 nan 8.310 nan 0.000 0.496 397 K N 0.345 120.868 120.400 0.205 0.000 3.426 397 K HA -0.128 4.192 4.320 -0.000 0.000 0.315 397 K C -0.673 176.020 176.600 0.154 0.000 1.293 397 K CA 1.144 57.522 56.287 0.153 0.000 0.955 397 K CB -2.598 29.976 32.500 0.124 0.000 1.238 397 K HN 0.519 nan 8.250 nan 0.000 0.441 398 T N 1.924 116.574 114.554 0.160 0.000 2.817 398 T HA 0.230 4.580 4.350 -0.000 0.000 0.295 398 T C 0.781 175.535 174.700 0.089 0.000 0.958 398 T CA 0.002 62.173 62.100 0.119 0.000 1.157 398 T CB 0.405 69.341 68.868 0.114 0.000 0.898 398 T HN 0.105 nan 8.240 nan 0.000 0.536 399 I N 4.819 125.439 120.570 0.083 0.000 2.396 399 I HA 0.099 4.269 4.170 -0.000 0.000 0.289 399 I C 1.169 177.359 176.117 0.121 0.000 1.056 399 I CA -0.124 61.218 61.300 0.070 0.000 1.365 399 I CB 0.820 38.807 38.000 -0.023 0.000 1.407 399 I HN 0.632 nan 8.210 nan 0.000 0.509 400 L N 6.031 127.333 121.223 0.132 0.000 2.316 400 L HA 0.229 4.569 4.340 -0.000 0.000 0.207 400 L C -0.139 176.754 176.870 0.038 0.000 1.070 400 L CA 0.709 55.625 54.840 0.126 0.000 0.820 400 L CB 0.049 42.147 42.059 0.064 0.000 0.992 400 L HN 0.369 nan 8.230 nan 0.000 0.466 401 F N -1.352 118.577 119.950 -0.034 0.000 2.588 401 F HA 0.534 5.061 4.527 -0.000 0.000 0.314 401 F C -0.655 175.147 175.800 0.002 0.000 1.069 401 F CA -1.213 56.739 58.000 -0.080 0.000 0.931 401 F CB 2.053 41.072 39.000 0.031 0.000 1.260 401 F HN -0.325 nan 8.300 nan 0.000 0.465 402 F N 0.346 120.103 119.950 -0.321 0.000 2.628 402 F HA 0.774 5.301 4.527 -0.000 0.000 0.309 402 F C -0.535 174.878 175.800 -0.645 0.000 1.108 402 F CA -0.316 57.410 58.000 -0.455 0.000 0.971 402 F CB 2.050 40.658 39.000 -0.653 0.000 1.279 402 F HN 0.657 nan 8.300 nan 0.000 0.441 403 G N 3.589 111.797 108.800 -0.987 0.000 2.550 403 G HA2 0.549 4.509 3.960 -0.000 0.000 0.293 403 G HA3 0.549 4.509 3.960 -0.000 0.000 0.293 403 G C -2.370 172.050 174.900 -0.800 0.000 1.402 403 G CA -1.146 43.562 45.100 -0.654 0.000 0.784 403 G HN 0.799 nan 8.290 nan 0.000 0.482 404 R N -0.780 119.523 120.500 -0.328 0.000 2.575 404 R HA 0.673 5.013 4.340 -0.000 0.000 0.293 404 R C -2.095 174.090 176.300 -0.191 0.000 0.983 404 R CA -0.768 55.106 56.100 -0.377 0.000 0.887 404 R CB 1.651 31.843 30.300 -0.180 0.000 1.184 404 R HN 0.450 nan 8.270 nan 0.000 0.445 405 F N 5.399 124.991 119.950 -0.596 0.000 2.482 405 F HA 0.455 4.982 4.527 -0.000 0.000 0.331 405 F C 0.037 175.616 175.800 -0.369 0.000 1.115 405 F CA -0.499 57.111 58.000 -0.650 0.000 0.955 405 F CB 1.454 39.649 39.000 -1.342 0.000 1.136 405 F HN 0.792 nan 8.300 nan 0.000 0.452 406 C N 1.164 119.953 119.300 -0.851 0.000 4.210 406 C HA 0.427 4.887 4.460 -0.000 0.000 0.334 406 C C -1.036 173.726 174.990 -0.380 0.000 2.231 406 C CA -0.988 57.834 59.018 -0.328 0.000 1.540 406 C CB -1.227 26.461 27.740 -0.086 0.000 2.780 406 C HN 0.727 nan 8.230 nan 0.000 0.536 407 C N 1.904 120.722 119.300 -0.804 0.000 2.571 407 C HA 0.539 4.999 4.460 -0.000 0.000 0.343 407 C C -2.028 172.685 174.990 -0.461 0.000 1.082 407 C CA -0.313 58.437 59.018 -0.447 0.000 1.339 407 C CB 1.304 28.904 27.740 -0.232 0.000 1.893 407 C HN 0.383 nan 8.230 nan 0.000 0.445 408 P HA 0.028 nan 4.420 nan 0.000 0.255 408 P C 0.323 177.613 177.300 -0.017 0.000 1.248 408 P CA 0.298 63.358 63.100 -0.067 0.000 0.807 408 P CB 0.081 31.790 31.700 0.015 0.000 1.150 409 V N 1.420 121.310 119.914 -0.041 0.000 2.555 409 V HA -0.138 3.982 4.120 -0.000 0.000 0.299 409 V C 1.100 177.197 176.094 0.005 0.000 1.012 409 V CA 0.956 63.250 62.300 -0.009 0.000 1.180 409 V CB -0.730 31.082 31.823 -0.019 0.000 0.887 409 V HN 0.210 nan 8.190 nan 0.000 0.476 410 E N 0.000 120.211 120.200 0.019 0.000 2.725 410 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 410 E CA 0.000 56.415 56.400 0.026 0.000 0.976 410 E CB 0.000 29.718 29.700 0.030 0.000 0.812 410 E HN 0.000 nan 8.360 nan 0.000 0.440