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 3h22_1_B DATA FIRST_RESID -16 DATA SEQUENCE SHHHHHHSSG LVPRXXXMKW DYDLRCGEYT LNLNEKTLIM GILNVTXXXX DATA SEQUENCE XXGGSYNEVD AAVRHAKEMR DEGAHIIDIG GEXXXXXXXX VSVEEEIKRV DATA SEQUENCE VPMIQAVSKE VKLPISIDTY KAEVAKQAIE AGAHIINDIW GAKAEPKIAE DATA SEQUENCE VAAHYDVPII LMHNRDNMNY RNLMADMIAD LYDSIKIAKD AGVRDENIIL DATA SEQUENCE DPGIGFAKTP EQNLEAMRNL EQLNVLGYPV LLGTSRKSFI GHVLDLPVEE DATA SEQUENCE RLEGTGATVC LGIEKGCEFV RVHDVKEMSR MAKMMDAMIG K 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 -16 S HA 0.000 nan 4.470 nan 0.000 0.327 -16 S C 0.000 174.607 174.600 0.012 0.000 1.055 -16 S CA 0.000 58.178 58.200 -0.036 0.000 1.107 -16 S CB 0.000 63.147 63.200 -0.089 0.000 0.593 -15 H N -0.114 118.987 119.070 0.051 0.000 3.330 -15 H HA 0.651 5.207 4.556 -0.000 0.000 0.229 -15 H C 0.129 175.526 175.328 0.116 0.000 1.635 -15 H CA -0.267 55.834 56.048 0.087 0.000 1.676 -15 H CB -0.251 29.572 29.762 0.101 0.000 1.440 -15 H HN 0.769 nan 8.280 nan 0.000 0.967 -14 H N 1.125 120.491 119.070 0.493 0.000 3.152 -14 H HA -0.125 4.431 4.556 -0.000 0.000 0.319 -14 H C 1.625 177.016 175.328 0.105 0.000 0.994 -14 H CA 1.201 57.408 56.048 0.264 0.000 1.370 -14 H CB 0.310 30.221 29.762 0.247 0.000 1.322 -14 H HN 0.671 nan 8.280 nan 0.000 0.590 -13 H N 3.782 122.462 119.070 -0.651 0.000 2.495 -13 H HA -0.088 4.468 4.556 -0.000 0.000 0.287 -13 H C 1.116 176.194 175.328 -0.415 0.000 1.033 -13 H CA 1.412 57.168 56.048 -0.486 0.000 1.307 -13 H CB -0.092 29.461 29.762 -0.349 0.000 1.401 -13 H HN 0.701 nan 8.280 nan 0.000 0.555 -12 H N 1.194 119.643 119.070 -1.034 0.000 2.423 -12 H HA 0.015 4.571 4.556 -0.000 0.000 0.297 -12 H C 0.283 175.357 175.328 -0.422 0.000 1.075 -12 H CA 0.816 56.458 56.048 -0.678 0.000 1.342 -12 H CB -0.192 29.182 29.762 -0.647 0.000 1.395 -12 H HN 0.528 nan 8.280 nan 0.000 0.530 -11 H N 0.135 119.262 119.070 0.095 0.000 2.489 -11 H HA 0.135 4.691 4.556 -0.000 0.000 0.322 -11 H C 0.727 176.064 175.328 0.014 0.000 1.091 -11 H CA -0.179 55.953 56.048 0.140 0.000 1.291 -11 H CB 1.341 31.270 29.762 0.278 0.000 1.436 -11 H HN 0.334 nan 8.280 nan 0.000 0.480 -10 H N 1.167 120.315 119.070 0.131 0.000 2.553 -10 H HA 0.068 4.624 4.556 -0.000 0.000 0.265 -10 H C 0.375 175.729 175.328 0.043 0.000 0.964 -10 H CA 0.349 56.426 56.048 0.049 0.000 1.156 -10 H CB 0.842 30.619 29.762 0.025 0.000 1.411 -10 H HN 0.638 nan 8.280 nan 0.000 0.558 -9 S N -0.362 115.437 115.700 0.166 0.000 2.656 -9 S HA 0.350 4.820 4.470 -0.000 0.000 0.273 -9 S C -0.457 174.282 174.600 0.231 0.000 1.168 -9 S CA -0.643 57.653 58.200 0.159 0.000 0.817 -9 S CB 2.257 65.554 63.200 0.161 0.000 1.146 -9 S HN 0.104 nan 8.310 nan 0.000 0.475 -8 S N 0.292 116.153 115.700 0.268 0.000 2.112 -8 S HA 0.629 5.099 4.470 -0.000 0.000 0.151 -8 S C 1.211 175.940 174.600 0.215 0.000 1.723 -8 S CA -0.088 58.260 58.200 0.247 0.000 1.263 -8 S CB -0.065 63.346 63.200 0.351 0.000 1.194 -8 S HN 2.047 nan 8.310 nan 0.000 0.419 -7 G N 3.107 112.095 108.800 0.314 0.000 3.271 -7 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.325 -7 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.325 -7 G C 0.262 175.353 174.900 0.318 0.000 0.911 -7 G CA 1.234 46.683 45.100 0.582 0.000 0.762 -7 G HN 1.081 nan 8.290 nan 0.000 1.141 -6 L N 0.091 121.230 121.223 -0.140 0.000 2.265 -6 L HA 0.651 4.991 4.340 -0.000 0.000 0.288 -6 L C -0.501 176.199 176.870 -0.282 0.000 1.058 -6 L CA -0.483 54.000 54.840 -0.595 0.000 0.809 -6 L CB 1.388 42.757 42.059 -1.150 0.000 1.179 -6 L HN 0.282 nan 8.230 nan 0.000 0.429 -5 V N 6.736 126.522 119.914 -0.213 0.000 2.638 -5 V HA 0.467 4.587 4.120 -0.000 0.000 0.306 -5 V C -2.087 173.945 176.094 -0.103 0.000 1.052 -5 V CA -1.688 60.551 62.300 -0.102 0.000 0.885 -5 V CB 2.199 34.012 31.823 -0.017 0.000 0.999 -5 V HN 0.693 nan 8.190 nan 0.000 0.424 -4 P HA 0.182 nan 4.420 nan 0.000 0.267 -4 P C -0.642 176.631 177.300 -0.045 0.000 1.195 -4 P CA 0.229 63.291 63.100 -0.064 0.000 0.773 -4 P CB 0.531 32.202 31.700 -0.048 0.000 0.837 2 K N 0.777 121.048 120.400 -0.215 0.000 2.525 2 K HA 0.637 4.957 4.320 -0.000 0.000 0.254 2 K C -1.920 174.516 176.600 -0.273 0.000 0.934 2 K CA -0.673 55.509 56.287 -0.174 0.000 0.802 2 K CB 1.187 33.653 32.500 -0.057 0.000 1.295 2 K HN 0.661 nan 8.250 nan 0.000 0.433 3 W N 2.408 123.654 121.300 -0.089 0.000 2.181 3 W HA 0.176 4.836 4.660 -0.000 0.000 0.335 3 W C 1.041 177.512 176.519 -0.080 0.000 1.310 3 W CA 0.413 57.675 57.345 -0.139 0.000 1.226 3 W CB 1.044 30.306 29.460 -0.329 0.000 1.155 3 W HN 0.893 nan 8.180 nan 0.000 0.565 4 D N 1.619 122.185 120.400 0.275 0.000 2.388 4 D HA 0.024 4.664 4.640 -0.000 0.000 0.221 4 D C -0.570 175.932 176.300 0.337 0.000 1.133 4 D CA -0.204 53.942 54.000 0.243 0.000 0.831 4 D CB -0.716 40.203 40.800 0.198 0.000 0.962 4 D HN 0.403 nan 8.370 nan 0.000 0.502 5 Y N -2.013 118.405 120.300 0.197 0.000 2.597 5 Y HA 0.621 5.171 4.550 -0.000 0.000 0.340 5 Y C -1.026 174.932 175.900 0.095 0.000 1.097 5 Y CA -1.444 56.736 58.100 0.133 0.000 1.037 5 Y CB 0.976 39.515 38.460 0.131 0.000 1.305 5 Y HN -0.345 nan 8.280 nan 0.000 0.463 6 D N 1.744 122.224 120.400 0.133 0.000 2.332 6 D HA 0.267 4.907 4.640 -0.000 0.000 0.252 6 D C -0.836 175.545 176.300 0.136 0.000 1.050 6 D CA -0.498 53.516 54.000 0.023 0.000 0.970 6 D CB 2.117 42.940 40.800 0.039 0.000 1.141 6 D HN 0.579 nan 8.370 nan 0.000 0.485 7 L N 1.515 122.776 121.223 0.063 0.000 2.281 7 L HA 0.174 4.514 4.340 -0.000 0.000 0.285 7 L C -0.121 176.814 176.870 0.107 0.000 1.074 7 L CA -0.289 54.630 54.840 0.131 0.000 0.817 7 L CB 0.259 42.391 42.059 0.122 0.000 1.168 7 L HN 0.076 nan 8.230 nan 0.000 0.434 8 R N 3.982 124.550 120.500 0.114 0.000 2.202 8 R HA 0.236 4.576 4.340 -0.000 0.000 0.334 8 R C -0.607 175.747 176.300 0.091 0.000 1.036 8 R CA -0.279 55.872 56.100 0.084 0.000 0.878 8 R CB 0.768 31.108 30.300 0.067 0.000 1.067 8 R HN 0.584 nan 8.270 nan 0.000 0.457 9 C N 3.025 122.380 119.300 0.092 0.000 2.987 9 C HA 0.364 4.824 4.460 -0.000 0.000 0.262 9 C C 1.409 176.472 174.990 0.121 0.000 1.531 9 C CA -0.183 58.907 59.018 0.120 0.000 1.571 9 C CB -0.669 27.127 27.740 0.094 0.000 2.381 9 C HN 1.084 nan 8.230 nan 0.000 0.519 10 G N 3.005 111.871 108.800 0.109 0.000 2.602 10 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.310 10 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.310 10 G C 0.986 175.858 174.900 -0.047 0.000 1.183 10 G CA 0.862 46.007 45.100 0.076 0.000 0.979 10 G HN 0.669 nan 8.290 nan 0.000 0.545 11 E N 0.053 120.148 120.200 -0.174 0.000 2.409 11 E HA 0.119 4.469 4.350 -0.000 0.000 0.198 11 E C 0.468 176.726 176.600 -0.571 0.000 1.024 11 E CA 0.877 57.036 56.400 -0.402 0.000 0.861 11 E CB -0.091 29.278 29.700 -0.551 0.000 0.788 11 E HN 0.610 nan 8.360 nan 0.000 0.521 12 Y N 0.587 120.826 120.300 -0.102 0.000 2.496 12 Y HA 0.455 5.005 4.550 -0.000 0.000 0.331 12 Y C 0.140 176.004 175.900 -0.060 0.000 1.140 12 Y CA -1.049 56.990 58.100 -0.102 0.000 1.166 12 Y CB 2.105 40.459 38.460 -0.177 0.000 1.249 12 Y HN -0.297 nan 8.280 nan 0.000 0.479 13 T N 3.356 117.978 114.554 0.114 0.000 2.879 13 T HA 0.510 4.860 4.350 -0.000 0.000 0.290 13 T C -0.905 173.819 174.700 0.041 0.000 0.993 13 T CA -0.703 61.434 62.100 0.062 0.000 0.975 13 T CB 0.586 69.474 68.868 0.034 0.000 0.981 13 T HN 0.365 nan 8.240 nan 0.000 0.439 14 L N 3.809 125.047 121.223 0.024 0.000 2.280 14 L HA 0.478 4.818 4.340 -0.000 0.000 0.287 14 L C 0.389 177.209 176.870 -0.083 0.000 1.023 14 L CA -0.917 53.904 54.840 -0.032 0.000 0.819 14 L CB 0.938 42.998 42.059 0.002 0.000 1.212 14 L HN 0.525 nan 8.230 nan 0.000 0.420 15 N N 4.004 122.633 118.700 -0.118 0.000 2.444 15 N HA 0.219 4.959 4.740 -0.000 0.000 0.271 15 N C 0.274 175.667 175.510 -0.194 0.000 1.069 15 N CA -0.223 52.752 53.050 -0.124 0.000 0.965 15 N CB 1.613 40.049 38.487 -0.085 0.000 1.092 15 N HN 0.607 nan 8.380 nan 0.000 0.476 16 L N 2.832 123.931 121.223 -0.206 0.000 2.607 16 L HA 0.191 4.531 4.340 -0.000 0.000 0.228 16 L C 1.203 178.049 176.870 -0.039 0.000 1.123 16 L CA -0.006 54.672 54.840 -0.271 0.000 0.890 16 L CB -0.043 41.673 42.059 -0.572 0.000 1.103 16 L HN 0.480 nan 8.230 nan 0.000 0.468 17 N N 0.194 118.892 118.700 -0.003 0.000 2.463 17 N HA -0.048 4.692 4.740 -0.000 0.000 0.183 17 N C 1.525 177.026 175.510 -0.015 0.000 1.064 17 N CA 0.625 53.701 53.050 0.044 0.000 0.879 17 N CB 0.364 38.883 38.487 0.053 0.000 1.148 17 N HN 0.476 nan 8.380 nan 0.000 0.451 18 E N 1.408 121.577 120.200 -0.052 0.000 2.152 18 E HA -0.057 4.293 4.350 -0.000 0.000 0.192 18 E C 0.443 177.004 176.600 -0.066 0.000 0.983 18 E CA 0.827 57.195 56.400 -0.055 0.000 0.818 18 E CB 0.004 29.665 29.700 -0.065 0.000 0.758 18 E HN 0.321 nan 8.360 nan 0.000 0.467 19 K N -0.582 119.755 120.400 -0.104 0.000 2.607 19 K HA 0.289 4.609 4.320 -0.000 0.000 0.287 19 K C -1.294 175.222 176.600 -0.141 0.000 0.996 19 K CA -0.836 55.390 56.287 -0.101 0.000 0.876 19 K CB 1.289 33.729 32.500 -0.101 0.000 1.496 19 K HN -0.210 nan 8.250 nan 0.000 0.415 20 T N 2.293 116.794 114.554 -0.088 0.000 2.888 20 T HA 0.204 4.554 4.350 -0.000 0.000 0.301 20 T C 0.070 174.712 174.700 -0.098 0.000 1.001 20 T CA -0.263 61.779 62.100 -0.095 0.000 1.147 20 T CB -0.060 68.798 68.868 -0.016 0.000 0.931 20 T HN 0.305 nan 8.240 nan 0.000 0.541 21 L N 4.276 125.382 121.223 -0.196 0.000 2.292 21 L HA 0.412 4.752 4.340 -0.000 0.000 0.284 21 L C 0.187 177.176 176.870 0.197 0.000 1.065 21 L CA -0.825 53.986 54.840 -0.049 0.000 0.806 21 L CB 0.600 42.483 42.059 -0.293 0.000 1.175 21 L HN 0.420 nan 8.230 nan 0.000 0.431 22 I N 4.368 125.175 120.570 0.394 0.000 2.315 22 I HA 0.251 4.421 4.170 -0.000 0.000 0.291 22 I C 0.052 176.233 176.117 0.106 0.000 1.006 22 I CA -0.130 61.258 61.300 0.147 0.000 1.265 22 I CB 1.301 39.297 38.000 -0.006 0.000 1.387 22 I HN 0.735 nan 8.210 nan 0.000 0.475 23 M N 5.993 125.656 119.600 0.104 0.000 2.069 23 M HA 0.461 4.941 4.480 -0.000 0.000 0.349 23 M C 0.157 176.450 176.300 -0.011 0.000 1.194 23 M CA -0.350 54.982 55.300 0.055 0.000 1.081 23 M CB 0.821 33.464 32.600 0.072 0.000 1.500 23 M HN 0.700 nan 8.290 nan 0.000 0.438 24 G N 5.834 114.603 108.800 -0.052 0.000 2.370 24 G HA2 0.478 4.438 3.960 -0.000 0.000 0.272 24 G HA3 0.478 4.438 3.960 -0.000 0.000 0.272 24 G C -0.371 174.472 174.900 -0.096 0.000 1.208 24 G CA -0.715 44.334 45.100 -0.084 0.000 0.856 24 G HN 0.847 nan 8.290 nan 0.000 0.500 25 I N 2.572 123.074 120.570 -0.113 0.000 2.347 25 I HA 0.066 4.236 4.170 -0.000 0.000 0.294 25 I C 0.246 176.359 176.117 -0.007 0.000 1.090 25 I CA -0.573 60.656 61.300 -0.118 0.000 1.314 25 I CB 0.980 38.790 38.000 -0.318 0.000 1.423 25 I HN 0.216 nan 8.210 nan 0.000 0.503 26 L N 7.706 128.925 121.223 -0.006 0.000 2.455 26 L HA 0.092 4.432 4.340 -0.000 0.000 0.272 26 L C 0.506 177.478 176.870 0.169 0.000 1.174 26 L CA 0.426 55.313 54.840 0.078 0.000 0.869 26 L CB -0.039 42.031 42.059 0.020 0.000 1.130 26 L HN 0.473 nan 8.230 nan 0.000 0.474 27 N N 3.773 122.664 118.700 0.317 0.000 2.423 27 N HA 0.038 4.778 4.740 -0.000 0.000 0.275 27 N C -0.844 174.711 175.510 0.075 0.000 1.283 27 N CA 0.129 53.254 53.050 0.124 0.000 0.932 27 N CB 0.601 39.054 38.487 -0.057 0.000 1.185 27 N HN 0.417 nan 8.380 nan 0.000 0.483 28 V N 3.374 123.320 119.914 0.053 0.000 2.384 28 V HA 0.517 4.637 4.120 -0.000 0.000 0.287 28 V C -0.047 176.058 176.094 0.019 0.000 1.020 28 V CA -0.030 62.288 62.300 0.030 0.000 0.850 28 V CB 1.251 33.091 31.823 0.028 0.000 0.987 28 V HN 0.630 nan 8.190 nan 0.000 0.436 37 G N -0.345 108.460 108.800 0.007 0.000 2.304 37 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.252 37 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.252 37 G C 1.238 176.160 174.900 0.036 0.000 1.014 37 G CA 1.269 46.380 45.100 0.018 0.000 0.619 37 G HN 2.419 nan 8.290 nan 0.000 0.525 38 S N -0.400 115.321 115.700 0.035 0.000 2.572 38 S HA 0.358 4.828 4.470 -0.000 0.000 0.267 38 S C 1.088 175.739 174.600 0.085 0.000 1.361 38 S CA 0.666 58.904 58.200 0.064 0.000 1.009 38 S CB 0.923 64.153 63.200 0.049 0.000 0.888 38 S HN 1.091 nan 8.310 nan 0.000 0.553 39 Y N 2.421 122.724 120.300 0.004 0.000 2.163 39 Y HA -0.100 4.450 4.550 -0.000 0.000 0.288 39 Y C 2.183 178.087 175.900 0.007 0.000 1.136 39 Y CA 2.206 60.309 58.100 0.006 0.000 1.147 39 Y CB -0.651 37.812 38.460 0.005 0.000 0.987 39 Y HN 0.754 nan 8.280 nan 0.000 0.509 40 N N 0.550 119.191 118.700 -0.098 0.000 2.120 40 N HA -0.197 4.543 4.740 -0.000 0.000 0.188 40 N C 1.543 176.932 175.510 -0.201 0.000 1.024 40 N CA 1.916 54.847 53.050 -0.198 0.000 0.852 40 N CB -0.298 38.169 38.487 -0.034 0.000 1.003 40 N HN 0.679 nan 8.380 nan 0.000 0.424 41 E N 0.804 120.934 120.200 -0.117 0.000 2.072 41 E HA -0.038 4.312 4.350 -0.000 0.000 0.190 41 E C 2.028 178.563 176.600 -0.109 0.000 0.982 41 E CA 0.762 57.108 56.400 -0.090 0.000 0.803 41 E CB -0.282 29.392 29.700 -0.043 0.000 0.755 41 E HN 0.034 nan 8.360 nan 0.000 0.453 42 V N 1.805 121.644 119.914 -0.125 0.000 2.548 42 V HA -0.201 3.919 4.120 -0.000 0.000 0.249 42 V C 2.026 178.025 176.094 -0.160 0.000 1.055 42 V CA 1.987 64.226 62.300 -0.102 0.000 1.065 42 V CB -0.528 31.265 31.823 -0.049 0.000 0.681 42 V HN 0.280 nan 8.190 nan 0.000 0.462 43 D N 0.574 120.762 120.400 -0.352 0.000 2.183 43 D HA -0.098 4.542 4.640 -0.000 0.000 0.203 43 D C 2.084 178.248 176.300 -0.227 0.000 0.969 43 D CA 1.273 55.023 54.000 -0.417 0.000 0.842 43 D CB -0.037 40.112 40.800 -1.084 0.000 0.957 43 D HN 0.353 nan 8.370 nan 0.000 0.484 44 A N 0.422 123.125 122.820 -0.195 0.000 1.930 44 A HA 0.132 4.452 4.320 -0.000 0.000 0.217 44 A C 2.360 179.929 177.584 -0.025 0.000 1.175 44 A CA 1.712 53.691 52.037 -0.097 0.000 0.627 44 A CB -0.978 17.968 19.000 -0.091 0.000 0.815 44 A HN 0.326 nan 8.150 nan 0.000 0.443 45 A N -0.404 122.401 122.820 -0.025 0.000 1.858 45 A HA -0.028 4.292 4.320 -0.000 0.000 0.216 45 A C 2.223 179.824 177.584 0.027 0.000 1.190 45 A CA 1.829 53.882 52.037 0.027 0.000 0.617 45 A CB -1.075 17.926 19.000 0.002 0.000 0.827 45 A HN 0.388 nan 8.150 nan 0.000 0.443 46 V N 0.116 120.024 119.914 -0.010 0.000 2.332 46 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 46 V C 2.676 178.775 176.094 0.009 0.000 1.055 46 V CA 2.382 64.679 62.300 -0.005 0.000 1.038 46 V CB -0.834 30.984 31.823 -0.010 0.000 0.651 46 V HN 0.522 nan 8.190 nan 0.000 0.450 47 R N -1.284 119.225 120.500 0.016 0.000 2.096 47 R HA -0.152 4.188 4.340 -0.000 0.000 0.235 47 R C 2.360 178.707 176.300 0.078 0.000 1.127 47 R CA 1.564 57.684 56.100 0.034 0.000 0.968 47 R CB -0.461 29.852 30.300 0.021 0.000 0.861 47 R HN 0.691 nan 8.270 nan 0.000 0.440 48 H N 0.084 119.139 119.070 -0.026 0.000 2.333 48 H HA -0.005 4.551 4.556 0.000 0.000 0.302 48 H C 1.960 177.276 175.328 -0.020 0.000 1.075 48 H CA 1.070 57.106 56.048 -0.019 0.000 1.348 48 H CB 0.205 29.957 29.762 -0.018 0.000 1.393 48 H HN 0.234 nan 8.280 nan 0.000 0.509 49 A N 1.576 124.320 122.820 -0.126 0.000 1.892 49 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 49 A C 2.347 179.861 177.584 -0.116 0.000 1.188 49 A CA 1.902 53.842 52.037 -0.162 0.000 0.631 49 A CB -0.500 18.449 19.000 -0.084 0.000 0.822 49 A HN 0.423 nan 8.150 nan 0.000 0.447 50 K N -0.871 119.496 120.400 -0.055 0.000 2.097 50 K HA -0.178 4.142 4.320 -0.000 0.000 0.206 50 K C 2.179 178.757 176.600 -0.037 0.000 1.049 50 K CA 1.476 57.744 56.287 -0.033 0.000 0.933 50 K CB -0.094 32.403 32.500 -0.005 0.000 0.717 50 K HN 0.764 nan 8.250 nan 0.000 0.442 51 E N 0.727 120.910 120.200 -0.028 0.000 2.158 51 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 51 E C 1.908 178.477 176.600 -0.051 0.000 0.982 51 E CA 0.580 56.974 56.400 -0.010 0.000 0.823 51 E CB 0.093 29.825 29.700 0.052 0.000 0.766 51 E HN 0.257 nan 8.360 nan 0.000 0.468 52 M N 0.527 120.049 119.600 -0.129 0.000 2.132 52 M HA -0.100 4.380 4.480 -0.000 0.000 0.263 52 M C 2.647 178.869 176.300 -0.129 0.000 1.065 52 M CA 1.129 56.338 55.300 -0.151 0.000 1.122 52 M CB -0.360 32.090 32.600 -0.252 0.000 1.365 52 M HN 0.034 nan 8.290 nan 0.000 0.411 53 R N 1.256 121.684 120.500 -0.120 0.000 2.097 53 R HA -0.213 4.127 4.340 -0.000 0.000 0.236 53 R C 1.219 177.471 176.300 -0.080 0.000 1.135 53 R CA 2.368 58.407 56.100 -0.102 0.000 0.934 53 R CB -0.785 29.469 30.300 -0.076 0.000 0.846 53 R HN 0.313 nan 8.270 nan 0.000 0.431 54 D N 0.446 120.813 120.400 -0.055 0.000 2.265 54 D HA -0.138 4.502 4.640 -0.000 0.000 0.208 54 D C 1.533 177.809 176.300 -0.041 0.000 0.977 54 D CA 1.131 55.109 54.000 -0.037 0.000 0.871 54 D CB -0.066 40.722 40.800 -0.020 0.000 0.925 54 D HN 0.545 nan 8.370 nan 0.000 0.485 55 E N -1.086 119.081 120.200 -0.056 0.000 2.340 55 E HA 0.229 4.579 4.350 -0.000 0.000 0.194 55 E C 1.057 177.611 176.600 -0.077 0.000 0.996 55 E CA 0.474 56.844 56.400 -0.050 0.000 0.869 55 E CB 0.744 30.422 29.700 -0.037 0.000 0.835 55 E HN 0.247 nan 8.360 nan 0.000 0.493 56 G N 0.976 109.698 108.800 -0.129 0.000 2.207 56 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.193 56 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.193 56 G C -0.105 174.541 174.900 -0.422 0.000 1.050 56 G CA -0.230 44.747 45.100 -0.204 0.000 0.780 56 G HN 0.312 nan 8.290 nan 0.000 0.504 57 A N -0.262 122.353 122.820 -0.342 0.000 2.354 57 A HA 0.745 5.065 4.320 -0.000 0.000 0.269 57 A C 0.666 177.990 177.584 -0.434 0.000 1.109 57 A CA 0.340 52.162 52.037 -0.358 0.000 0.800 57 A CB 0.398 19.281 19.000 -0.194 0.000 1.045 57 A HN 0.533 nan 8.150 nan 0.000 0.489 58 H N 1.073 120.113 119.070 -0.050 0.000 2.639 58 H HA 0.384 4.940 4.556 -0.000 0.000 0.267 58 H C -0.357 174.921 175.328 -0.083 0.000 0.958 58 H CA 0.402 56.411 56.048 -0.065 0.000 1.221 58 H CB 0.379 30.113 29.762 -0.047 0.000 1.446 58 H HN 0.549 nan 8.280 nan 0.000 0.512 59 I N 1.173 121.760 120.570 0.028 0.000 2.730 59 I HA 0.230 4.400 4.170 -0.000 0.000 0.298 59 I C -1.082 175.008 176.117 -0.045 0.000 1.089 59 I CA -1.044 60.249 61.300 -0.012 0.000 1.041 59 I CB 3.100 41.130 38.000 0.050 0.000 1.235 59 I HN -0.056 nan 8.210 nan 0.000 0.423 60 I N 2.844 123.380 120.570 -0.056 0.000 2.362 60 I HA 0.282 4.452 4.170 -0.000 0.000 0.289 60 I C -0.646 175.446 176.117 -0.041 0.000 0.994 60 I CA -0.284 60.977 61.300 -0.066 0.000 1.158 60 I CB 1.099 39.053 38.000 -0.076 0.000 1.315 60 I HN 0.549 nan 8.210 nan 0.000 0.451 61 D N 7.078 127.451 120.400 -0.045 0.000 2.274 61 D HA 0.442 5.082 4.640 -0.000 0.000 0.239 61 D C -0.416 175.867 176.300 -0.029 0.000 1.104 61 D CA -0.219 53.760 54.000 -0.035 0.000 0.840 61 D CB 0.937 41.712 40.800 -0.041 0.000 1.100 61 D HN 0.294 nan 8.370 nan 0.000 0.477 62 I N 3.389 123.946 120.570 -0.023 0.000 2.328 62 I HA 0.402 4.572 4.170 -0.000 0.000 0.287 62 I C 0.746 176.856 176.117 -0.011 0.000 1.012 62 I CA -0.921 60.369 61.300 -0.015 0.000 1.195 62 I CB 1.683 39.671 38.000 -0.020 0.000 1.350 62 I HN 0.376 nan 8.210 nan 0.000 0.464 63 G N 3.563 112.365 108.800 0.003 0.000 2.335 63 G HA2 0.427 4.387 3.960 -0.000 0.000 0.314 63 G HA3 0.427 4.387 3.960 -0.000 0.000 0.314 63 G C 0.841 175.749 174.900 0.014 0.000 1.129 63 G CA -0.381 44.728 45.100 0.014 0.000 0.912 63 G HN 0.803 nan 8.290 nan 0.000 0.443 64 G N 1.556 110.359 108.800 0.004 0.000 2.421 64 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.216 64 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.216 64 G C 0.739 175.650 174.900 0.020 0.000 1.171 64 G CA 0.437 45.535 45.100 -0.004 0.000 0.775 64 G HN 0.592 nan 8.290 nan 0.000 0.543 75 S N 3.523 119.219 115.700 -0.007 0.000 2.641 75 S HA 0.467 4.937 4.470 -0.000 0.000 0.261 75 S C 1.361 175.943 174.600 -0.030 0.000 1.257 75 S CA 0.012 58.203 58.200 -0.015 0.000 0.983 75 S CB 1.448 64.639 63.200 -0.014 0.000 0.990 75 S HN 0.936 nan 8.310 nan 0.000 0.572 76 V N 0.411 120.301 119.914 -0.040 0.000 2.453 76 V HA -0.165 3.955 4.120 -0.000 0.000 0.252 76 V C 2.570 178.638 176.094 -0.044 0.000 1.068 76 V CA 2.259 64.527 62.300 -0.054 0.000 1.070 76 V CB -1.521 30.271 31.823 -0.052 0.000 0.664 76 V HN 0.773 nan 8.190 nan 0.000 0.461 77 E N 0.501 120.682 120.200 -0.031 0.000 2.028 77 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 77 E C 2.245 178.832 176.600 -0.023 0.000 0.988 77 E CA 1.333 57.718 56.400 -0.025 0.000 0.799 77 E CB -0.383 29.306 29.700 -0.018 0.000 0.755 77 E HN 0.668 nan 8.360 nan 0.000 0.447 78 E N 0.374 120.562 120.200 -0.019 0.000 2.118 78 E HA -0.210 4.140 4.350 -0.000 0.000 0.195 78 E C 1.963 178.551 176.600 -0.020 0.000 0.992 78 E CA 1.376 57.766 56.400 -0.015 0.000 0.804 78 E CB -0.038 29.656 29.700 -0.009 0.000 0.741 78 E HN 0.315 nan 8.360 nan 0.000 0.458 79 E N 0.218 120.400 120.200 -0.029 0.000 2.072 79 E HA -0.186 4.164 4.350 -0.000 0.000 0.191 79 E C 1.969 178.545 176.600 -0.041 0.000 0.985 79 E CA 0.961 57.339 56.400 -0.037 0.000 0.801 79 E CB -0.058 29.608 29.700 -0.057 0.000 0.750 79 E HN 0.255 nan 8.360 nan 0.000 0.452 80 I N 0.917 121.461 120.570 -0.044 0.000 2.226 80 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 80 I C 2.653 178.750 176.117 -0.032 0.000 1.100 80 I CA 1.178 62.452 61.300 -0.043 0.000 1.374 80 I CB -0.222 37.753 38.000 -0.043 0.000 1.057 80 I HN 0.071 nan 8.210 nan 0.000 0.413 81 K N 0.704 121.089 120.400 -0.025 0.000 2.074 81 K HA -0.256 4.064 4.320 -0.000 0.000 0.209 81 K C 2.347 178.938 176.600 -0.014 0.000 1.048 81 K CA 1.678 57.955 56.287 -0.017 0.000 0.926 81 K CB -0.096 32.396 32.500 -0.013 0.000 0.713 81 K HN 0.149 nan 8.250 nan 0.000 0.444 82 R N -0.405 120.085 120.500 -0.016 0.000 2.100 82 R HA -0.020 4.320 4.340 -0.000 0.000 0.220 82 R C 2.021 178.311 176.300 -0.016 0.000 1.091 82 R CA 0.907 57.000 56.100 -0.012 0.000 0.986 82 R CB 0.076 30.370 30.300 -0.010 0.000 0.888 82 R HN 0.114 nan 8.270 nan 0.000 0.444 83 V N -0.071 119.828 119.914 -0.024 0.000 2.992 83 V HA -0.049 4.071 4.120 -0.000 0.000 0.250 83 V C 1.894 177.969 176.094 -0.032 0.000 1.090 83 V CA 0.778 63.061 62.300 -0.028 0.000 1.101 83 V CB 0.664 32.465 31.823 -0.035 0.000 0.743 83 V HN 0.161 nan 8.190 nan 0.000 0.468 84 V N 0.976 120.870 119.914 -0.033 0.000 2.379 84 V HA -0.066 4.054 4.120 -0.000 0.000 0.245 84 V C -0.038 176.041 176.094 -0.026 0.000 1.044 84 V CA 2.370 64.648 62.300 -0.036 0.000 1.036 84 V CB -1.363 30.437 31.823 -0.039 0.000 0.664 84 V HN 0.497 nan 8.190 nan 0.000 0.453 85 P HA -0.175 nan 4.420 nan 0.000 0.216 85 P C 1.951 179.246 177.300 -0.008 0.000 1.150 85 P CA 1.710 64.806 63.100 -0.007 0.000 0.843 85 P CB -0.080 31.620 31.700 -0.001 0.000 0.787 86 M N -1.801 117.791 119.600 -0.014 0.000 2.132 86 M HA -0.101 4.379 4.480 -0.000 0.000 0.263 86 M C 2.125 178.414 176.300 -0.017 0.000 1.065 86 M CA 1.718 57.010 55.300 -0.015 0.000 1.122 86 M CB -0.822 31.770 32.600 -0.015 0.000 1.365 86 M HN -0.082 nan 8.290 nan 0.000 0.411 87 I N 0.078 120.632 120.570 -0.027 0.000 2.179 87 I HA -0.324 3.846 4.170 -0.000 0.000 0.242 87 I C 2.461 178.562 176.117 -0.027 0.000 1.088 87 I CA 1.510 62.789 61.300 -0.036 0.000 1.357 87 I CB -0.580 37.384 38.000 -0.060 0.000 1.051 87 I HN 0.387 nan 8.210 nan 0.000 0.409 88 Q N 0.573 120.359 119.800 -0.022 0.000 2.096 88 Q HA -0.200 4.140 4.340 -0.000 0.000 0.204 88 Q C 2.443 178.447 176.000 0.006 0.000 0.982 88 Q CA 1.934 57.731 55.803 -0.010 0.000 0.850 88 Q CB -0.248 28.485 28.738 -0.007 0.000 0.901 88 Q HN 0.611 nan 8.270 nan 0.000 0.422 89 A N -0.179 122.645 122.820 0.008 0.000 1.898 89 A HA -0.073 4.247 4.320 -0.000 0.000 0.214 89 A C 2.259 179.853 177.584 0.017 0.000 1.183 89 A CA 0.891 52.938 52.037 0.017 0.000 0.622 89 A CB -0.421 18.588 19.000 0.016 0.000 0.824 89 A HN 0.199 nan 8.150 nan 0.000 0.444 90 V N 0.909 120.827 119.914 0.008 0.000 2.358 90 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 90 V C 3.050 179.161 176.094 0.028 0.000 1.047 90 V CA 2.362 64.666 62.300 0.008 0.000 1.035 90 V CB -0.804 31.015 31.823 -0.007 0.000 0.658 90 V HN 0.809 nan 8.190 nan 0.000 0.452 91 S N -0.021 115.702 115.700 0.039 0.000 2.382 91 S HA -0.282 4.188 4.470 -0.000 0.000 0.228 91 S C 2.076 176.733 174.600 0.096 0.000 1.027 91 S CA 1.825 60.078 58.200 0.089 0.000 0.991 91 S CB -0.455 62.788 63.200 0.072 0.000 0.823 91 S HN 0.580 nan 8.310 nan 0.000 0.469 92 K N 0.798 121.235 120.400 0.061 0.000 2.148 92 K HA -0.043 4.277 4.320 -0.000 0.000 0.204 92 K C 1.760 178.394 176.600 0.057 0.000 1.050 92 K CA 1.590 57.911 56.287 0.057 0.000 0.942 92 K CB -0.080 32.444 32.500 0.041 0.000 0.724 92 K HN 0.585 nan 8.250 nan 0.000 0.446 93 E N -0.644 119.585 120.200 0.048 0.000 2.465 93 E HA 0.078 4.428 4.350 -0.000 0.000 0.209 93 E C -0.828 175.793 176.600 0.035 0.000 0.951 93 E CA -0.129 56.295 56.400 0.040 0.000 0.997 93 E CB 1.463 31.183 29.700 0.033 0.000 1.025 93 E HN -0.083 nan 8.360 nan 0.000 0.500 94 V N 2.384 122.319 119.914 0.036 0.000 2.482 94 V HA 0.210 4.330 4.120 -0.000 0.000 0.295 94 V C -0.511 175.604 176.094 0.035 0.000 1.026 94 V CA -0.943 61.368 62.300 0.018 0.000 0.856 94 V CB 1.784 33.598 31.823 -0.014 0.000 1.001 94 V HN -0.027 nan 8.190 nan 0.000 0.424 95 K N 6.339 126.767 120.400 0.047 0.000 2.206 95 K HA 0.686 5.006 4.320 -0.000 0.000 0.268 95 K C -1.035 175.511 176.600 -0.090 0.000 1.111 95 K CA -0.030 56.326 56.287 0.116 0.000 0.955 95 K CB 0.836 33.452 32.500 0.192 0.000 1.406 95 K HN 0.526 nan 8.250 nan 0.000 0.427 96 L N 2.792 123.745 121.223 -0.449 0.000 2.672 96 L HA 0.271 4.611 4.340 -0.000 0.000 0.256 96 L C -2.706 173.611 176.870 -0.922 0.000 0.946 96 L CA -2.058 52.348 54.840 -0.723 0.000 0.889 96 L CB 2.866 44.745 42.059 -0.301 0.000 1.441 96 L HN 0.238 nan 8.230 nan 0.000 0.418 97 P HA 0.283 nan 4.420 nan 0.000 0.269 97 P C -1.057 176.235 177.300 -0.014 0.000 1.209 97 P CA 0.202 63.030 63.100 -0.454 0.000 0.776 97 P CB 0.577 32.095 31.700 -0.304 0.000 0.876 98 I N 1.419 122.173 120.570 0.307 0.000 2.474 98 I HA 0.258 4.428 4.170 -0.000 0.000 0.294 98 I C 0.031 176.201 176.117 0.088 0.000 1.005 98 I CA -0.384 60.988 61.300 0.120 0.000 1.113 98 I CB 1.767 39.806 38.000 0.066 0.000 1.289 98 I HN 0.267 nan 8.210 nan 0.000 0.436 99 S N 6.112 121.825 115.700 0.021 0.000 2.475 99 S HA 0.578 5.048 4.470 -0.000 0.000 0.298 99 S C -0.516 174.069 174.600 -0.026 0.000 1.119 99 S CA -0.727 57.470 58.200 -0.004 0.000 1.085 99 S CB 1.924 65.108 63.200 -0.026 0.000 1.028 99 S HN 0.470 nan 8.310 nan 0.000 0.489 100 I N 2.375 122.922 120.570 -0.039 0.000 2.379 100 I HA 0.254 4.424 4.170 -0.000 0.000 0.290 100 I C -0.263 175.832 176.117 -0.037 0.000 1.063 100 I CA -0.434 60.838 61.300 -0.046 0.000 1.351 100 I CB 0.346 38.307 38.000 -0.065 0.000 1.410 100 I HN 0.731 nan 8.210 nan 0.000 0.505 101 D N 5.989 126.373 120.400 -0.027 0.000 2.517 101 D HA 0.181 4.821 4.640 -0.000 0.000 0.220 101 D C -0.489 175.810 176.300 -0.002 0.000 1.158 101 D CA 0.180 54.173 54.000 -0.011 0.000 0.992 101 D CB -0.004 40.796 40.800 -0.000 0.000 1.058 101 D HN 0.575 nan 8.370 nan 0.000 0.516 102 T N 1.820 116.370 114.554 -0.007 0.000 2.883 102 T HA 0.360 4.710 4.350 -0.000 0.000 0.296 102 T C 0.109 174.840 174.700 0.052 0.000 1.117 102 T CA -0.681 61.395 62.100 -0.039 0.000 1.006 102 T CB 0.693 69.494 68.868 -0.112 0.000 1.191 102 T HN 0.266 nan 8.240 nan 0.000 0.508 103 Y N 0.236 120.570 120.300 0.057 0.000 2.445 103 Y HA 0.574 5.124 4.550 -0.000 0.000 0.247 103 Y C 0.470 176.391 175.900 0.035 0.000 1.129 103 Y CA -0.757 57.389 58.100 0.078 0.000 1.251 103 Y CB 0.007 38.589 38.460 0.203 0.000 1.176 103 Y HN 0.208 nan 8.280 nan 0.000 0.522 104 K N 1.239 121.489 120.400 -0.251 0.000 2.205 104 K HA 0.540 4.860 4.320 -0.000 0.000 0.279 104 K C 0.859 177.413 176.600 -0.075 0.000 1.027 104 K CA 0.212 56.394 56.287 -0.175 0.000 0.932 104 K CB 1.765 34.095 32.500 -0.283 0.000 1.032 104 K HN 0.254 nan 8.250 nan 0.000 0.466 105 A N 2.526 125.327 122.820 -0.031 0.000 1.908 105 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 105 A C 2.078 179.646 177.584 -0.026 0.000 1.181 105 A CA 1.762 53.791 52.037 -0.013 0.000 0.627 105 A CB -0.316 18.683 19.000 -0.002 0.000 0.818 105 A HN 0.830 nan 8.150 nan 0.000 0.445 106 E N -0.197 119.978 120.200 -0.042 0.000 2.107 106 E HA -0.072 4.278 4.350 -0.000 0.000 0.191 106 E C 1.844 178.409 176.600 -0.058 0.000 0.982 106 E CA 1.291 57.666 56.400 -0.042 0.000 0.809 106 E CB -0.366 29.308 29.700 -0.042 0.000 0.756 106 E HN 0.252 nan 8.360 nan 0.000 0.459 107 V N 0.803 120.669 119.914 -0.080 0.000 2.343 107 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 107 V C 2.373 178.414 176.094 -0.088 0.000 1.051 107 V CA 1.809 64.055 62.300 -0.090 0.000 1.036 107 V CB -0.972 30.779 31.823 -0.120 0.000 0.654 107 V HN 0.416 nan 8.190 nan 0.000 0.451 108 A N -0.239 122.532 122.820 -0.081 0.000 1.902 108 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 108 A C 2.338 179.850 177.584 -0.121 0.000 1.181 108 A CA 2.162 54.149 52.037 -0.083 0.000 0.623 108 A CB -0.478 18.494 19.000 -0.047 0.000 0.818 108 A HN 0.533 nan 8.150 nan 0.000 0.443 109 K N -0.574 119.773 120.400 -0.089 0.000 2.009 109 K HA -0.217 4.103 4.320 -0.000 0.000 0.210 109 K C 2.269 178.752 176.600 -0.194 0.000 1.049 109 K CA 1.712 57.928 56.287 -0.118 0.000 0.929 109 K CB -0.230 32.279 32.500 0.014 0.000 0.714 109 K HN 0.528 nan 8.250 nan 0.000 0.440 110 Q N -0.084 119.646 119.800 -0.117 0.000 2.061 110 Q HA -0.160 4.180 4.340 -0.000 0.000 0.204 110 Q C 2.202 178.123 176.000 -0.132 0.000 0.984 110 Q CA 1.543 57.285 55.803 -0.103 0.000 0.846 110 Q CB -0.336 28.359 28.738 -0.072 0.000 0.902 110 Q HN 0.445 nan 8.270 nan 0.000 0.421 111 A N 0.999 123.737 122.820 -0.136 0.000 1.940 111 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 111 A C 2.144 179.615 177.584 -0.188 0.000 1.176 111 A CA 1.208 53.163 52.037 -0.137 0.000 0.631 111 A CB -0.634 18.296 19.000 -0.117 0.000 0.814 111 A HN 0.296 nan 8.150 nan 0.000 0.446 112 I N -0.569 119.836 120.570 -0.274 0.000 2.286 112 I HA -0.164 4.006 4.170 -0.000 0.000 0.245 112 I C 2.358 178.276 176.117 -0.333 0.000 1.104 112 I CA 1.001 62.078 61.300 -0.372 0.000 1.397 112 I CB -0.292 37.334 38.000 -0.622 0.000 1.072 112 I HN 0.265 nan 8.210 nan 0.000 0.417 113 E N 1.033 121.048 120.200 -0.309 0.000 2.118 113 E HA -0.202 4.148 4.350 -0.000 0.000 0.195 113 E C 2.237 178.774 176.600 -0.106 0.000 0.992 113 E CA 1.491 57.798 56.400 -0.155 0.000 0.804 113 E CB -0.269 29.379 29.700 -0.087 0.000 0.741 113 E HN 0.502 nan 8.360 nan 0.000 0.458 114 A N -0.222 122.529 122.820 -0.116 0.000 2.167 114 A HA 0.208 4.528 4.320 -0.000 0.000 0.214 114 A C 1.722 179.248 177.584 -0.096 0.000 1.151 114 A CA 1.399 53.386 52.037 -0.085 0.000 0.735 114 A CB 0.079 19.034 19.000 -0.076 0.000 0.802 114 A HN 0.333 nan 8.150 nan 0.000 0.467 115 G N -2.869 105.843 108.800 -0.146 0.000 2.370 115 G HA2 0.283 4.243 3.960 -0.000 0.000 0.174 115 G HA3 0.283 4.243 3.960 -0.000 0.000 0.174 115 G C 0.300 174.977 174.900 -0.372 0.000 1.002 115 G CA 0.030 45.017 45.100 -0.188 0.000 0.730 115 G HN 1.242 nan 8.290 nan 0.000 0.497 116 A N -0.368 122.259 122.820 -0.321 0.000 2.332 116 A HA 0.728 5.048 4.320 -0.000 0.000 0.258 116 A C 0.725 178.070 177.584 -0.399 0.000 1.087 116 A CA 0.889 52.724 52.037 -0.338 0.000 0.802 116 A CB 0.383 19.283 19.000 -0.168 0.000 1.042 116 A HN 0.515 nan 8.150 nan 0.000 0.489 117 H N 0.229 119.303 119.070 0.008 0.000 2.594 117 H HA 0.385 4.941 4.556 -0.000 0.000 0.274 117 H C -0.364 174.977 175.328 0.022 0.000 0.982 117 H CA 0.278 56.350 56.048 0.039 0.000 1.228 117 H CB 0.377 30.192 29.762 0.089 0.000 1.447 117 H HN 0.489 nan 8.280 nan 0.000 0.485 118 I N 1.416 122.050 120.570 0.106 0.000 2.569 118 I HA 0.266 4.436 4.170 -0.000 0.000 0.296 118 I C -0.823 175.292 176.117 -0.005 0.000 1.028 118 I CA -0.762 60.563 61.300 0.041 0.000 1.082 118 I CB 2.880 40.891 38.000 0.019 0.000 1.264 118 I HN -0.010 nan 8.210 nan 0.000 0.429 119 I N 4.427 124.987 120.570 -0.016 0.000 2.353 119 I HA 0.246 4.416 4.170 -0.000 0.000 0.293 119 I C -0.235 175.854 176.117 -0.046 0.000 0.992 119 I CA -0.291 60.992 61.300 -0.028 0.000 1.268 119 I CB 1.122 39.115 38.000 -0.013 0.000 1.387 119 I HN 0.499 nan 8.210 nan 0.000 0.478 120 N N 4.796 123.469 118.700 -0.045 0.000 2.626 120 N HA 0.175 4.915 4.740 -0.000 0.000 0.242 120 N C -1.373 174.114 175.510 -0.039 0.000 1.005 120 N CA -0.450 52.563 53.050 -0.062 0.000 0.905 120 N CB 0.676 39.123 38.487 -0.066 0.000 1.128 120 N HN 0.416 nan 8.380 nan 0.000 0.512 121 D N 3.189 123.562 120.400 -0.044 0.000 2.441 121 D HA 0.139 4.779 4.640 -0.000 0.000 0.231 121 D C 1.468 177.723 176.300 -0.076 0.000 1.073 121 D CA -0.630 53.373 54.000 0.005 0.000 0.850 121 D CB 0.630 41.455 40.800 0.041 0.000 1.062 121 D HN 0.614 nan 8.370 nan 0.000 0.524 122 I N 0.007 120.505 120.570 -0.120 0.000 3.176 122 I HA 0.140 4.310 4.170 -0.000 0.000 0.275 122 I C 0.553 176.282 176.117 -0.646 0.000 1.298 122 I CA 0.329 61.355 61.300 -0.455 0.000 1.445 122 I CB -0.062 37.580 38.000 -0.597 0.000 1.075 122 I HN 0.262 nan 8.210 nan 0.000 0.482 123 W N 1.547 122.723 121.300 -0.208 0.000 2.975 123 W HA 0.449 5.109 4.660 -0.000 0.000 0.316 123 W C 1.578 178.007 176.519 -0.150 0.000 1.131 123 W CA 0.405 57.618 57.345 -0.220 0.000 1.624 123 W CB 0.664 29.965 29.460 -0.266 0.000 1.038 123 W HN 0.222 nan 8.180 nan 0.000 0.571 124 G N 1.369 110.203 108.800 0.058 0.000 2.298 124 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.287 124 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.287 124 G C 0.820 175.735 174.900 0.025 0.000 1.075 124 G CA 0.142 45.244 45.100 0.003 0.000 0.960 124 G HN 1.182 nan 8.290 nan 0.000 0.502 125 A N -1.815 121.038 122.820 0.056 0.000 2.979 125 A HA -0.253 4.067 4.320 -0.000 0.000 0.260 125 A C 1.698 179.303 177.584 0.034 0.000 1.282 125 A CA 2.539 54.598 52.037 0.038 0.000 0.971 125 A CB -1.695 17.305 19.000 -0.000 0.000 1.124 125 A HN 1.040 nan 8.150 nan 0.000 0.826 126 K N -1.253 119.187 120.400 0.065 0.000 2.352 126 K HA 0.410 4.729 4.320 -0.000 0.000 0.194 126 K C 2.217 178.782 176.600 -0.057 0.000 1.038 126 K CA 0.760 57.064 56.287 0.028 0.000 1.023 126 K CB 0.027 32.571 32.500 0.074 0.000 0.840 126 K HN 0.701 nan 8.250 nan 0.000 0.519 127 A N 1.383 124.163 122.820 -0.067 0.000 1.878 127 A HA 0.006 4.326 4.320 -0.000 0.000 0.213 127 A C 0.497 178.035 177.584 -0.076 0.000 1.192 127 A CA 0.915 52.810 52.037 -0.237 0.000 0.619 127 A CB 0.245 19.038 19.000 -0.346 0.000 0.837 127 A HN 0.129 nan 8.150 nan 0.000 0.446 128 E N -0.962 119.252 120.200 0.023 0.000 2.761 128 E HA 0.198 4.548 4.350 -0.000 0.000 0.266 128 E C -2.360 174.256 176.600 0.025 0.000 1.097 128 E CA -1.643 54.773 56.400 0.027 0.000 0.773 128 E CB 1.709 31.445 29.700 0.060 0.000 1.453 128 E HN 0.122 nan 8.360 nan 0.000 0.388 129 P HA -0.196 nan 4.420 nan 0.000 0.216 129 P C 0.986 178.289 177.300 0.005 0.000 1.150 129 P CA 1.131 64.232 63.100 0.001 0.000 0.843 129 P CB 0.275 31.969 31.700 -0.011 0.000 0.787 130 K N -0.874 119.529 120.400 0.004 0.000 2.442 130 K HA -0.113 4.207 4.320 -0.000 0.000 0.199 130 K C 1.941 178.551 176.600 0.018 0.000 1.044 130 K CA 0.523 56.814 56.287 0.005 0.000 0.941 130 K CB -0.651 31.848 32.500 -0.002 0.000 0.759 130 K HN 0.223 nan 8.250 nan 0.000 0.472 131 I N 0.577 121.162 120.570 0.024 0.000 2.286 131 I HA -0.297 3.873 4.170 -0.000 0.000 0.248 131 I C 2.099 178.239 176.117 0.039 0.000 1.115 131 I CA 0.997 62.317 61.300 0.034 0.000 1.392 131 I CB -0.070 37.955 38.000 0.041 0.000 1.065 131 I HN 0.148 nan 8.210 nan 0.000 0.418 132 A N 0.206 123.041 122.820 0.025 0.000 1.972 132 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 132 A C 2.082 179.686 177.584 0.033 0.000 1.169 132 A CA 1.613 53.662 52.037 0.020 0.000 0.635 132 A CB -0.566 18.434 19.000 -0.000 0.000 0.810 132 A HN 0.555 nan 8.150 nan 0.000 0.446 133 E N -0.262 119.957 120.200 0.031 0.000 2.204 133 E HA -0.104 4.246 4.350 -0.000 0.000 0.194 133 E C 1.887 178.531 176.600 0.073 0.000 0.989 133 E CA 1.176 57.597 56.400 0.036 0.000 0.824 133 E CB -0.222 29.486 29.700 0.013 0.000 0.756 133 E HN 0.471 nan 8.360 nan 0.000 0.477 134 V N 1.426 121.400 119.914 0.099 0.000 2.323 134 V HA -0.207 3.913 4.120 -0.000 0.000 0.244 134 V C 2.406 178.657 176.094 0.263 0.000 1.041 134 V CA 1.637 64.063 62.300 0.210 0.000 1.025 134 V CB -0.778 31.158 31.823 0.188 0.000 0.656 134 V HN 0.280 nan 8.190 nan 0.000 0.451 135 A N 0.535 123.446 122.820 0.152 0.000 1.884 135 A HA -0.261 4.059 4.320 -0.000 0.000 0.219 135 A C 2.424 180.074 177.584 0.110 0.000 1.197 135 A CA 2.720 54.831 52.037 0.123 0.000 0.637 135 A CB -1.053 17.983 19.000 0.060 0.000 0.827 135 A HN 0.617 nan 8.150 nan 0.000 0.450 136 A N -1.951 120.913 122.820 0.074 0.000 1.972 136 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 136 A C 2.147 179.737 177.584 0.009 0.000 1.169 136 A CA 1.806 53.864 52.037 0.036 0.000 0.635 136 A CB -0.828 18.186 19.000 0.025 0.000 0.810 136 A HN 0.785 nan 8.150 nan 0.000 0.446 137 H N -2.188 116.837 119.070 -0.075 0.000 2.372 137 H HA -0.060 4.496 4.556 -0.000 0.000 0.301 137 H C 1.376 176.510 175.328 -0.324 0.000 1.065 137 H CA 1.642 57.555 56.048 -0.226 0.000 1.364 137 H CB 0.024 29.577 29.762 -0.348 0.000 1.406 137 H HN 0.552 nan 8.280 nan 0.000 0.521 138 Y N 0.667 121.011 120.300 0.075 0.000 2.544 138 Y HA 0.026 4.576 4.550 -0.000 0.000 0.286 138 Y C 0.647 176.537 175.900 -0.015 0.000 1.141 138 Y CA 0.868 58.986 58.100 0.030 0.000 1.299 138 Y CB 0.098 38.602 38.460 0.073 0.000 1.030 138 Y HN 0.253 nan 8.280 nan 0.000 0.543 139 D N -0.226 120.215 120.400 0.068 0.000 2.746 139 D HA -0.148 4.492 4.640 -0.000 0.000 0.236 139 D C -0.732 175.612 176.300 0.073 0.000 1.129 139 D CA 0.703 54.723 54.000 0.034 0.000 0.691 139 D CB -1.018 39.770 40.800 -0.019 0.000 1.077 139 D HN 0.124 nan 8.370 nan 0.000 0.432 140 V N -3.187 116.789 119.914 0.104 0.000 2.713 140 V HA 0.872 4.992 4.120 -0.000 0.000 0.307 140 V C -2.234 173.899 176.094 0.065 0.000 1.052 140 V CA -1.962 60.397 62.300 0.098 0.000 0.967 140 V CB 1.742 33.630 31.823 0.109 0.000 1.019 140 V HN -0.072 nan 8.190 nan 0.000 0.459 141 P HA 0.350 nan 4.420 nan 0.000 0.268 141 P C -0.598 176.700 177.300 -0.003 0.000 1.204 141 P CA 0.297 63.415 63.100 0.030 0.000 0.768 141 P CB 0.466 32.187 31.700 0.034 0.000 0.842 142 I N 3.534 124.086 120.570 -0.030 0.000 2.465 142 I HA 0.408 4.578 4.170 -0.000 0.000 0.291 142 I C -0.850 175.208 176.117 -0.098 0.000 1.014 142 I CA -1.244 60.026 61.300 -0.051 0.000 1.093 142 I CB 1.115 39.095 38.000 -0.033 0.000 1.267 142 I HN 0.146 nan 8.210 nan 0.000 0.431 143 I N 7.915 128.414 120.570 -0.119 0.000 2.325 143 I HA 0.247 4.417 4.170 -0.000 0.000 0.291 143 I C -0.653 175.391 176.117 -0.121 0.000 1.019 143 I CA -0.259 60.948 61.300 -0.154 0.000 1.302 143 I CB 1.031 38.916 38.000 -0.192 0.000 1.401 143 I HN 0.388 nan 8.210 nan 0.000 0.485 144 L N 7.422 128.572 121.223 -0.121 0.000 2.283 144 L HA 0.491 4.830 4.340 -0.000 0.000 0.281 144 L C -0.096 176.713 176.870 -0.103 0.000 1.033 144 L CA -0.207 54.572 54.840 -0.102 0.000 0.848 144 L CB 0.959 42.955 42.059 -0.105 0.000 1.226 144 L HN 0.624 nan 8.230 nan 0.000 0.429 145 M N 3.055 122.570 119.600 -0.141 0.000 2.249 145 M HA 0.197 4.677 4.480 -0.000 0.000 0.351 145 M C 0.251 176.453 176.300 -0.164 0.000 1.180 145 M CA -0.466 54.727 55.300 -0.178 0.000 1.127 145 M CB 0.893 33.297 32.600 -0.327 0.000 1.546 145 M HN 0.541 nan 8.290 nan 0.000 0.461 146 H N 4.988 123.960 119.070 -0.163 0.000 3.082 146 H HA 0.098 4.654 4.556 -0.000 0.000 0.275 146 H C -1.352 173.846 175.328 -0.217 0.000 1.032 146 H CA 0.667 56.641 56.048 -0.124 0.000 1.477 146 H CB 0.294 30.027 29.762 -0.048 0.000 1.520 146 H HN 0.604 nan 8.280 nan 0.000 0.521 147 N N 3.734 121.971 118.700 -0.771 0.000 2.357 147 N HA 0.362 5.102 4.740 -0.000 0.000 0.284 147 N C -1.231 173.928 175.510 -0.584 0.000 1.236 147 N CA -0.678 51.898 53.050 -0.791 0.000 0.774 147 N CB 2.335 40.111 38.487 -1.184 0.000 1.534 147 N HN 0.833 nan 8.380 nan 0.000 0.478 148 R N -0.988 119.335 120.500 -0.295 0.000 2.716 148 R HA 0.379 4.719 4.340 -0.000 0.000 0.271 148 R C -0.743 175.646 176.300 0.150 0.000 1.028 148 R CA -0.682 55.429 56.100 0.018 0.000 0.883 148 R CB 0.270 30.545 30.300 -0.041 0.000 1.250 148 R HN 0.334 nan 8.270 nan 0.000 0.465 149 D N -0.067 120.437 120.400 0.173 0.000 2.328 149 D HA 0.034 4.674 4.640 -0.000 0.000 0.226 149 D C -0.570 175.765 176.300 0.059 0.000 1.066 149 D CA 0.058 54.151 54.000 0.155 0.000 0.861 149 D CB -0.414 40.442 40.800 0.092 0.000 0.912 149 D HN 0.619 nan 8.370 nan 0.000 0.521 150 N N -1.452 117.251 118.700 0.006 0.000 2.972 150 N HA 0.389 5.129 4.740 -0.000 0.000 0.262 150 N C -0.383 175.081 175.510 -0.077 0.000 1.478 150 N CA -0.929 52.100 53.050 -0.035 0.000 0.841 150 N CB 0.999 39.443 38.487 -0.071 0.000 1.512 150 N HN -0.149 nan 8.380 nan 0.000 0.548 151 M N -0.432 119.129 119.600 -0.066 0.000 2.785 151 M HA 0.289 4.769 4.480 -0.000 0.000 0.374 151 M C -0.982 175.280 176.300 -0.064 0.000 1.221 151 M CA -0.309 54.992 55.300 0.001 0.000 0.912 151 M CB -0.449 32.227 32.600 0.128 0.000 1.355 151 M HN 0.446 nan 8.290 nan 0.000 0.513 152 N N 1.142 119.683 118.700 -0.265 0.000 2.645 152 N HA 0.317 5.057 4.740 -0.000 0.000 0.233 152 N C -1.622 173.726 175.510 -0.270 0.000 1.058 152 N CA -0.229 52.721 53.050 -0.167 0.000 0.942 152 N CB 0.534 38.956 38.487 -0.109 0.000 1.210 152 N HN 0.186 nan 8.380 nan 0.000 0.512 153 Y N 0.611 120.926 120.300 0.025 0.000 2.331 153 Y HA 0.283 4.833 4.550 -0.000 0.000 0.338 153 Y C 1.517 177.426 175.900 0.015 0.000 0.992 153 Y CA -0.928 57.186 58.100 0.023 0.000 1.121 153 Y CB 1.350 39.820 38.460 0.017 0.000 1.184 153 Y HN 0.352 nan 8.280 nan 0.000 0.469 154 R N 1.888 122.477 120.500 0.149 0.000 2.075 154 R HA -0.101 4.239 4.340 -0.000 0.000 0.232 154 R C -0.193 176.162 176.300 0.092 0.000 1.126 154 R CA 1.396 57.552 56.100 0.093 0.000 0.963 154 R CB 0.178 30.517 30.300 0.065 0.000 0.858 154 R HN 0.734 nan 8.270 nan 0.000 0.435 155 N N 0.158 118.926 118.700 0.113 0.000 2.655 155 N HA -0.032 4.708 4.740 -0.000 0.000 0.277 155 N C 0.222 175.765 175.510 0.055 0.000 1.177 155 N CA -0.153 52.934 53.050 0.062 0.000 0.882 155 N CB 1.296 39.806 38.487 0.039 0.000 1.481 155 N HN 0.085 nan 8.380 nan 0.000 0.547 156 L N 4.237 125.443 121.223 -0.029 0.000 1.978 156 L HA -0.129 4.211 4.340 -0.000 0.000 0.218 156 L C 1.955 178.709 176.870 -0.192 0.000 1.075 156 L CA 2.065 56.756 54.840 -0.249 0.000 0.767 156 L CB -0.312 41.526 42.059 -0.369 0.000 0.890 156 L HN 0.637 nan 8.230 nan 0.000 0.434 157 M N -1.048 118.472 119.600 -0.133 0.000 2.175 157 M HA -0.097 4.383 4.480 -0.000 0.000 0.264 157 M C 2.358 178.620 176.300 -0.064 0.000 1.063 157 M CA 1.729 56.960 55.300 -0.114 0.000 1.119 157 M CB -1.573 30.978 32.600 -0.083 0.000 1.377 157 M HN 0.506 nan 8.290 nan 0.000 0.415 158 A N 0.277 123.084 122.820 -0.022 0.000 1.897 158 A HA -0.150 4.170 4.320 -0.000 0.000 0.215 158 A C 1.848 179.454 177.584 0.037 0.000 1.181 158 A CA 1.650 53.693 52.037 0.009 0.000 0.620 158 A CB -0.606 18.405 19.000 0.018 0.000 0.821 158 A HN 0.376 nan 8.150 nan 0.000 0.443 159 D N 0.058 120.503 120.400 0.076 0.000 2.104 159 D HA -0.176 4.464 4.640 -0.000 0.000 0.194 159 D C 2.024 178.395 176.300 0.118 0.000 0.994 159 D CA 1.686 55.778 54.000 0.154 0.000 0.830 159 D CB -0.427 40.577 40.800 0.339 0.000 0.959 159 D HN 0.517 nan 8.370 nan 0.000 0.452 160 M N -0.074 119.493 119.600 -0.055 0.000 2.159 160 M HA -0.088 4.392 4.480 -0.000 0.000 0.263 160 M C 2.329 178.571 176.300 -0.097 0.000 1.063 160 M CA 1.021 56.111 55.300 -0.350 0.000 1.110 160 M CB -0.150 32.078 32.600 -0.619 0.000 1.374 160 M HN -0.030 nan 8.290 nan 0.000 0.411 161 I N 0.237 120.792 120.570 -0.026 0.000 2.202 161 I HA -0.220 3.950 4.170 -0.000 0.000 0.242 161 I C 2.794 178.978 176.117 0.111 0.000 1.091 161 I CA 1.043 62.371 61.300 0.047 0.000 1.368 161 I CB -0.546 37.473 38.000 0.032 0.000 1.058 161 I HN 0.250 nan 8.210 nan 0.000 0.410 162 A N 0.873 123.755 122.820 0.103 0.000 1.884 162 A HA -0.312 4.008 4.320 -0.000 0.000 0.219 162 A C 1.962 179.656 177.584 0.184 0.000 1.197 162 A CA 2.507 54.628 52.037 0.141 0.000 0.637 162 A CB -0.822 18.245 19.000 0.112 0.000 0.827 162 A HN 0.382 nan 8.150 nan 0.000 0.450 163 D N -0.120 120.398 120.400 0.197 0.000 2.117 163 D HA -0.117 4.523 4.640 -0.000 0.000 0.197 163 D C 1.954 178.374 176.300 0.201 0.000 0.987 163 D CA 1.204 55.344 54.000 0.232 0.000 0.829 163 D CB -0.455 40.585 40.800 0.399 0.000 0.961 163 D HN 0.474 nan 8.370 nan 0.000 0.460 164 L N -0.332 121.014 121.223 0.205 0.000 2.083 164 L HA -0.204 4.136 4.340 -0.000 0.000 0.209 164 L C 2.443 179.385 176.870 0.120 0.000 1.083 164 L CA 0.943 55.867 54.840 0.140 0.000 0.752 164 L CB -0.432 41.700 42.059 0.121 0.000 0.899 164 L HN 0.060 nan 8.230 nan 0.000 0.433 165 Y N 0.960 121.299 120.300 0.065 0.000 2.293 165 Y HA -0.251 4.299 4.550 -0.000 0.000 0.291 165 Y C 2.242 178.169 175.900 0.046 0.000 1.137 165 Y CA 1.419 59.555 58.100 0.059 0.000 1.202 165 Y CB -0.160 38.342 38.460 0.069 0.000 0.990 165 Y HN 0.221 nan 8.280 nan 0.000 0.537 166 D N -0.681 119.740 120.400 0.035 0.000 2.123 166 D HA -0.184 4.456 4.640 -0.000 0.000 0.196 166 D C 2.294 178.526 176.300 -0.114 0.000 0.992 166 D CA 1.728 55.702 54.000 -0.042 0.000 0.833 166 D CB -0.248 40.578 40.800 0.044 0.000 0.954 166 D HN 0.319 nan 8.370 nan 0.000 0.455 167 S N 0.088 115.741 115.700 -0.077 0.000 2.368 167 S HA -0.040 4.430 4.470 -0.000 0.000 0.224 167 S C 2.205 176.714 174.600 -0.152 0.000 1.029 167 S CA 0.327 58.478 58.200 -0.082 0.000 0.988 167 S CB -0.057 63.114 63.200 -0.048 0.000 0.838 167 S HN 0.249 nan 8.310 nan 0.000 0.462 168 I N 1.325 121.762 120.570 -0.220 0.000 2.208 168 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 168 I C 2.492 178.433 176.117 -0.293 0.000 1.097 168 I CA 1.127 62.260 61.300 -0.277 0.000 1.363 168 I CB -0.236 37.599 38.000 -0.275 0.000 1.051 168 I HN 0.151 nan 8.210 nan 0.000 0.413 169 K N 1.527 121.666 120.400 -0.434 0.000 2.057 169 K HA -0.121 4.199 4.320 -0.000 0.000 0.207 169 K C 1.807 178.312 176.600 -0.158 0.000 1.049 169 K CA 1.646 57.738 56.287 -0.325 0.000 0.931 169 K CB -0.392 31.894 32.500 -0.357 0.000 0.714 169 K HN 0.289 nan 8.250 nan 0.000 0.440 170 I N 0.039 120.530 120.570 -0.132 0.000 2.252 170 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 170 I C 2.248 178.328 176.117 -0.062 0.000 1.102 170 I CA 1.124 62.379 61.300 -0.075 0.000 1.385 170 I CB -0.449 37.518 38.000 -0.055 0.000 1.064 170 I HN 0.184 nan 8.210 nan 0.000 0.414 171 A N 1.081 123.855 122.820 -0.078 0.000 1.883 171 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 171 A C 2.309 179.868 177.584 -0.042 0.000 1.186 171 A CA 1.952 53.953 52.037 -0.061 0.000 0.624 171 A CB -0.475 18.471 19.000 -0.089 0.000 0.822 171 A HN 0.349 nan 8.150 nan 0.000 0.444 172 K N -0.894 119.477 120.400 -0.048 0.000 2.167 172 K HA -0.049 4.271 4.320 -0.000 0.000 0.203 172 K C 1.370 177.965 176.600 -0.010 0.000 1.052 172 K CA 0.923 57.201 56.287 -0.014 0.000 0.956 172 K CB -0.113 32.390 32.500 0.004 0.000 0.735 172 K HN 0.305 nan 8.250 nan 0.000 0.451 173 D N 0.763 121.148 120.400 -0.024 0.000 2.221 173 D HA -0.122 4.518 4.640 -0.000 0.000 0.204 173 D C 1.386 177.680 176.300 -0.011 0.000 0.982 173 D CA 1.036 55.027 54.000 -0.016 0.000 0.857 173 D CB 0.099 40.884 40.800 -0.025 0.000 0.934 173 D HN 0.237 nan 8.370 nan 0.000 0.475 174 A N -1.380 121.433 122.820 -0.012 0.000 2.303 174 A HA 0.520 4.840 4.320 -0.000 0.000 0.217 174 A C 1.662 179.246 177.584 -0.000 0.000 1.205 174 A CA 0.948 52.982 52.037 -0.006 0.000 0.875 174 A CB 0.462 19.460 19.000 -0.004 0.000 0.910 174 A HN 0.229 nan 8.150 nan 0.000 0.501 175 G N -1.544 107.255 108.800 -0.001 0.000 2.205 175 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.180 175 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.180 175 G C 0.135 175.038 174.900 0.005 0.000 1.004 175 G CA -0.140 44.960 45.100 0.001 0.000 0.670 175 G HN 0.687 nan 8.290 nan 0.000 0.496 176 V N 2.402 122.319 119.914 0.005 0.000 2.557 176 V HA 0.167 4.287 4.120 -0.000 0.000 0.301 176 V C 1.402 177.508 176.094 0.021 0.000 1.026 176 V CA 0.337 62.642 62.300 0.007 0.000 1.137 176 V CB 0.459 32.277 31.823 -0.008 0.000 0.917 176 V HN 0.409 nan 8.190 nan 0.000 0.484 177 R N 3.385 123.900 120.500 0.026 0.000 2.543 177 R HA 0.094 4.434 4.340 -0.000 0.000 0.277 177 R C 0.961 177.299 176.300 0.064 0.000 1.074 177 R CA -0.594 55.532 56.100 0.043 0.000 1.076 177 R CB 0.485 30.798 30.300 0.022 0.000 0.993 177 R HN 0.694 nan 8.270 nan 0.000 0.459 178 D N 2.494 122.961 120.400 0.111 0.000 2.172 178 D HA -0.196 4.444 4.640 -0.000 0.000 0.196 178 D C 0.938 177.336 176.300 0.164 0.000 0.999 178 D CA 1.772 55.905 54.000 0.223 0.000 0.856 178 D CB 0.258 41.186 40.800 0.213 0.000 0.934 178 D HN 0.589 nan 8.370 nan 0.000 0.453 179 E N 0.000 120.162 120.200 -0.064 0.000 2.418 179 E HA -0.054 4.296 4.350 -0.000 0.000 0.197 179 E C 0.855 177.474 176.600 0.032 0.000 1.026 179 E CA 0.365 56.614 56.400 -0.251 0.000 0.862 179 E CB -0.166 29.186 29.700 -0.581 0.000 0.799 179 E HN 0.351 nan 8.360 nan 0.000 0.518 180 N N 0.152 118.879 118.700 0.045 0.000 2.235 180 N HA 0.170 4.910 4.740 -0.000 0.000 0.209 180 N C -0.536 174.988 175.510 0.024 0.000 1.122 180 N CA -0.135 52.946 53.050 0.052 0.000 0.845 180 N CB 0.596 39.103 38.487 0.033 0.000 1.004 180 N HN 0.032 nan 8.380 nan 0.000 0.499 181 I N 1.496 122.087 120.570 0.035 0.000 2.359 181 I HA 0.355 4.525 4.170 -0.000 0.000 0.294 181 I C -0.483 175.610 176.117 -0.040 0.000 0.987 181 I CA -0.549 60.689 61.300 -0.102 0.000 1.225 181 I CB 1.353 39.104 38.000 -0.415 0.000 1.366 181 I HN -0.147 nan 8.210 nan 0.000 0.466 182 I N 6.709 127.213 120.570 -0.109 0.000 2.498 182 I HA 0.406 4.576 4.170 -0.000 0.000 0.290 182 I C -0.494 175.560 176.117 -0.105 0.000 1.032 182 I CA -0.489 60.755 61.300 -0.093 0.000 1.073 182 I CB 1.977 39.835 38.000 -0.237 0.000 1.251 182 I HN 0.325 nan 8.210 nan 0.000 0.426 183 L N 4.548 125.759 121.223 -0.020 0.000 2.352 183 L HA 0.621 4.961 4.340 -0.000 0.000 0.269 183 L C -0.745 176.120 176.870 -0.008 0.000 1.034 183 L CA -0.552 54.281 54.840 -0.012 0.000 0.806 183 L CB 1.503 43.599 42.059 0.061 0.000 1.244 183 L HN 0.538 nan 8.230 nan 0.000 0.447 184 D N 1.754 122.144 120.400 -0.016 0.000 2.964 184 D HA 0.248 4.888 4.640 -0.000 0.000 0.234 184 D C -2.247 174.061 176.300 0.013 0.000 1.223 184 D CA -1.653 52.340 54.000 -0.012 0.000 0.889 184 D CB 3.043 43.805 40.800 -0.063 0.000 1.609 184 D HN 0.142 nan 8.370 nan 0.000 0.523 185 P HA 0.109 nan 4.420 nan 0.000 0.237 185 P C 0.774 178.112 177.300 0.063 0.000 1.178 185 P CA 0.645 63.758 63.100 0.022 0.000 0.766 185 P CB 0.143 31.839 31.700 -0.007 0.000 0.876 186 G N 1.188 110.021 108.800 0.054 0.000 2.314 186 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.292 186 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.292 186 G C 0.080 175.105 174.900 0.208 0.000 1.059 186 G CA -0.506 44.657 45.100 0.105 0.000 0.982 186 G HN 0.239 nan 8.290 nan 0.000 0.505 187 I N 0.222 120.853 120.570 0.102 0.000 2.662 187 I HA 0.346 4.516 4.170 -0.000 0.000 0.285 187 I C 1.669 177.772 176.117 -0.024 0.000 1.161 187 I CA 1.807 63.074 61.300 -0.055 0.000 1.415 187 I CB -0.100 37.824 38.000 -0.127 0.000 1.385 187 I HN 1.243 nan 8.210 nan 0.000 0.552 188 G N 6.036 114.749 108.800 -0.144 0.000 2.179 188 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.220 188 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.220 188 G C -0.118 174.547 174.900 -0.392 0.000 0.990 188 G CA -0.566 44.392 45.100 -0.236 0.000 0.646 188 G HN 0.412 nan 8.290 nan 0.000 0.517 189 F N 0.195 120.095 119.950 -0.083 0.000 2.507 189 F HA 0.657 5.184 4.527 0.000 0.000 0.328 189 F C 0.866 176.634 175.800 -0.054 0.000 1.136 189 F CA -0.146 57.790 58.000 -0.107 0.000 0.930 189 F CB 2.164 41.038 39.000 -0.210 0.000 1.166 189 F HN 1.037 nan 8.300 nan 0.000 0.436 190 A N 2.489 125.385 122.820 0.126 0.000 2.791 190 A HA -0.229 4.091 4.320 -0.000 0.000 0.292 190 A C -0.288 177.433 177.584 0.228 0.000 1.487 190 A CA 0.935 53.061 52.037 0.147 0.000 0.760 190 A CB -2.151 16.927 19.000 0.130 0.000 1.031 190 A HN 0.707 nan 8.150 nan 0.000 0.503 191 K N -0.069 120.400 120.400 0.116 0.000 2.501 191 K HA 0.523 4.843 4.320 -0.000 0.000 0.252 191 K C 0.358 176.960 176.600 0.003 0.000 0.934 191 K CA -0.122 56.207 56.287 0.070 0.000 0.797 191 K CB 1.775 34.252 32.500 -0.038 0.000 1.270 191 K HN 0.558 nan 8.250 nan 0.000 0.431 192 T N -0.633 113.925 114.554 0.006 0.000 2.855 192 T HA 0.062 4.412 4.350 -0.000 0.000 0.314 192 T C -1.796 172.855 174.700 -0.081 0.000 1.077 192 T CA -1.086 60.992 62.100 -0.036 0.000 1.095 192 T CB 0.290 69.145 68.868 -0.021 0.000 0.987 192 T HN 0.215 nan 8.240 nan 0.000 0.546 193 P HA -0.119 nan 4.420 nan 0.000 0.216 193 P C 1.209 178.485 177.300 -0.041 0.000 1.153 193 P CA 1.269 64.305 63.100 -0.107 0.000 0.858 193 P CB -0.022 31.448 31.700 -0.383 0.000 0.789 194 E N -0.671 119.501 120.200 -0.046 0.000 2.208 194 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 194 E C 2.077 178.649 176.600 -0.046 0.000 0.988 194 E CA 0.857 57.253 56.400 -0.007 0.000 0.828 194 E CB -0.715 28.992 29.700 0.011 0.000 0.763 194 E HN 0.416 nan 8.360 nan 0.000 0.478 195 Q N 0.146 119.897 119.800 -0.081 0.000 2.230 195 Q HA -0.011 4.329 4.340 -0.000 0.000 0.202 195 Q C 1.517 177.403 176.000 -0.189 0.000 0.963 195 Q CA 0.657 56.378 55.803 -0.136 0.000 0.866 195 Q CB 0.077 28.726 28.738 -0.148 0.000 0.931 195 Q HN 0.266 nan 8.270 nan 0.000 0.452 196 N N 0.376 118.942 118.700 -0.224 0.000 2.300 196 N HA -0.050 4.690 4.740 -0.000 0.000 0.179 196 N C 1.747 177.054 175.510 -0.339 0.000 1.016 196 N CA 0.808 53.609 53.050 -0.415 0.000 0.876 196 N CB 0.086 38.108 38.487 -0.774 0.000 0.979 196 N HN 0.239 nan 8.380 nan 0.000 0.432 197 L N 1.085 122.232 121.223 -0.125 0.000 2.109 197 L HA -0.078 4.262 4.340 -0.000 0.000 0.207 197 L C 2.427 179.285 176.870 -0.020 0.000 1.086 197 L CA 0.953 55.806 54.840 0.022 0.000 0.760 197 L CB -0.311 41.810 42.059 0.104 0.000 0.910 197 L HN 0.181 nan 8.230 nan 0.000 0.437 198 E N 0.487 120.653 120.200 -0.058 0.000 2.077 198 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 198 E C 2.225 178.773 176.600 -0.087 0.000 0.989 198 E CA 1.215 57.576 56.400 -0.065 0.000 0.800 198 E CB 0.028 29.677 29.700 -0.084 0.000 0.746 198 E HN 0.449 nan 8.360 nan 0.000 0.452 199 A N 0.809 123.549 122.820 -0.133 0.000 1.898 199 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 199 A C 2.152 179.687 177.584 -0.081 0.000 1.181 199 A CA 1.325 53.282 52.037 -0.133 0.000 0.620 199 A CB -0.360 18.532 19.000 -0.180 0.000 0.819 199 A HN 0.262 nan 8.150 nan 0.000 0.442 200 M N -0.741 118.817 119.600 -0.070 0.000 2.108 200 M HA -0.138 4.342 4.480 -0.000 0.000 0.261 200 M C 2.206 178.513 176.300 0.013 0.000 1.066 200 M CA 1.872 57.169 55.300 -0.005 0.000 1.107 200 M CB -1.172 31.460 32.600 0.053 0.000 1.356 200 M HN 0.567 nan 8.290 nan 0.000 0.406 201 R N 0.216 120.719 120.500 0.006 0.000 2.120 201 R HA -0.099 4.241 4.340 -0.000 0.000 0.234 201 R C 0.984 177.284 176.300 -0.000 0.000 1.123 201 R CA 1.219 57.325 56.100 0.009 0.000 0.975 201 R CB 0.069 30.372 30.300 0.005 0.000 0.866 201 R HN 0.396 nan 8.270 nan 0.000 0.446 202 N N 0.093 118.784 118.700 -0.015 0.000 2.234 202 N HA 0.032 4.772 4.740 -0.000 0.000 0.227 202 N C 0.982 176.483 175.510 -0.015 0.000 1.151 202 N CA -0.060 52.978 53.050 -0.019 0.000 0.865 202 N CB 0.612 39.078 38.487 -0.036 0.000 1.066 202 N HN 0.231 nan 8.380 nan 0.000 0.515 203 L N 1.599 122.819 121.223 -0.005 0.000 2.081 203 L HA -0.204 4.136 4.340 -0.000 0.000 0.212 203 L C 2.540 179.423 176.870 0.021 0.000 1.080 203 L CA 1.455 56.299 54.840 0.007 0.000 0.754 203 L CB -0.178 41.896 42.059 0.024 0.000 0.893 203 L HN 0.253 nan 8.230 nan 0.000 0.433 204 E N 0.080 120.293 120.200 0.022 0.000 2.331 204 E HA -0.294 4.056 4.350 -0.000 0.000 0.199 204 E C 1.647 178.261 176.600 0.024 0.000 1.008 204 E CA 1.259 57.675 56.400 0.027 0.000 0.843 204 E CB -0.436 29.275 29.700 0.018 0.000 0.761 204 E HN 0.623 nan 8.360 nan 0.000 0.507 205 Q N 0.247 120.055 119.800 0.014 0.000 2.224 205 Q HA 0.035 4.375 4.340 -0.000 0.000 0.203 205 Q C 2.431 178.447 176.000 0.027 0.000 0.970 205 Q CA 0.868 56.677 55.803 0.011 0.000 0.865 205 Q CB -0.072 28.663 28.738 -0.005 0.000 0.922 205 Q HN 0.358 nan 8.270 nan 0.000 0.445 206 L N 0.820 122.067 121.223 0.039 0.000 2.201 206 L HA -0.164 4.176 4.340 -0.000 0.000 0.212 206 L C 1.525 178.459 176.870 0.106 0.000 1.105 206 L CA 0.559 55.442 54.840 0.071 0.000 0.775 206 L CB -0.482 41.623 42.059 0.077 0.000 0.913 206 L HN 0.289 nan 8.230 nan 0.000 0.440 207 N N 0.241 118.996 118.700 0.091 0.000 2.364 207 N HA -0.133 4.607 4.740 -0.000 0.000 0.183 207 N C 1.860 177.415 175.510 0.075 0.000 1.022 207 N CA 1.476 54.588 53.050 0.102 0.000 0.883 207 N CB -0.372 38.154 38.487 0.065 0.000 0.965 207 N HN 0.389 nan 8.380 nan 0.000 0.438 208 V N -1.299 118.647 119.914 0.053 0.000 2.913 208 V HA -0.017 4.103 4.120 -0.000 0.000 0.260 208 V C 1.796 177.920 176.094 0.050 0.000 1.098 208 V CA 1.021 63.338 62.300 0.029 0.000 1.121 208 V CB -0.766 31.064 31.823 0.012 0.000 0.714 208 V HN 0.155 nan 8.190 nan 0.000 0.487 209 L N 1.078 122.367 121.223 0.110 0.000 2.291 209 L HA 0.302 4.642 4.340 -0.000 0.000 0.214 209 L C 2.117 179.048 176.870 0.103 0.000 1.120 209 L CA 1.138 56.081 54.840 0.172 0.000 0.799 209 L CB -0.956 41.277 42.059 0.290 0.000 0.925 209 L HN 0.645 nan 8.230 nan 0.000 0.446 210 G N -1.193 107.642 108.800 0.058 0.000 2.179 210 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.220 210 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.220 210 G C -0.131 174.743 174.900 -0.044 0.000 0.990 210 G CA -0.432 44.619 45.100 -0.082 0.000 0.646 210 G HN 0.300 nan 8.290 nan 0.000 0.517 211 Y N 0.251 120.781 120.300 0.383 0.000 2.509 211 Y HA 0.596 5.146 4.550 -0.000 0.000 0.341 211 Y C -1.979 174.108 175.900 0.311 0.000 1.038 211 Y CA -2.540 55.763 58.100 0.337 0.000 1.089 211 Y CB 1.468 40.038 38.460 0.184 0.000 1.241 211 Y HN -0.073 nan 8.280 nan 0.000 0.468 212 P HA 0.005 nan 4.420 nan 0.000 0.267 212 P C -1.139 176.306 177.300 0.242 0.000 1.201 212 P CA 0.070 63.221 63.100 0.085 0.000 0.775 212 P CB 0.489 32.153 31.700 -0.061 0.000 0.854 213 V N 3.529 123.613 119.914 0.284 0.000 2.540 213 V HA 0.382 4.502 4.120 -0.000 0.000 0.302 213 V C -0.009 176.252 176.094 0.278 0.000 1.035 213 V CA -0.672 61.763 62.300 0.224 0.000 0.873 213 V CB 1.615 33.555 31.823 0.195 0.000 0.992 213 V HN 0.388 nan 8.190 nan 0.000 0.428 214 L N 5.175 126.480 121.223 0.136 0.000 2.295 214 L HA 0.691 5.031 4.340 -0.000 0.000 0.285 214 L C -0.950 175.976 176.870 0.095 0.000 1.035 214 L CA -0.599 54.312 54.840 0.120 0.000 0.806 214 L CB 1.444 43.435 42.059 -0.114 0.000 1.214 214 L HN 0.640 nan 8.230 nan 0.000 0.426 215 L N 5.081 126.380 121.223 0.126 0.000 2.287 215 L HA 0.716 5.056 4.340 -0.000 0.000 0.287 215 L C -0.049 176.884 176.870 0.105 0.000 1.022 215 L CA 0.046 54.949 54.840 0.105 0.000 0.814 215 L CB 1.417 43.543 42.059 0.112 0.000 1.217 215 L HN 0.614 nan 8.230 nan 0.000 0.420 216 G N 1.797 110.658 108.800 0.102 0.000 2.671 216 G HA2 0.450 4.410 3.960 -0.000 0.000 0.318 216 G HA3 0.450 4.410 3.960 -0.000 0.000 0.318 216 G C 0.274 175.273 174.900 0.164 0.000 1.250 216 G CA 0.273 45.445 45.100 0.120 0.000 1.028 216 G HN 0.730 nan 8.290 nan 0.000 0.501 217 T N -1.839 112.826 114.554 0.185 0.000 3.016 217 T HA 0.246 4.596 4.350 -0.000 0.000 0.271 217 T C 1.162 176.000 174.700 0.230 0.000 0.968 217 T CA -0.003 62.257 62.100 0.266 0.000 0.891 217 T CB 0.386 69.450 68.868 0.327 0.000 1.149 217 T HN 0.388 nan 8.240 nan 0.000 0.524 218 S N 2.282 118.103 115.700 0.202 0.000 2.714 218 S HA 0.153 4.623 4.470 -0.000 0.000 0.318 218 S C 0.781 175.516 174.600 0.227 0.000 1.219 218 S CA 0.136 58.477 58.200 0.235 0.000 1.175 218 S CB -0.667 62.753 63.200 0.368 0.000 0.961 218 S HN 0.593 nan 8.310 nan 0.000 0.518 219 R N 0.906 121.452 120.500 0.076 0.000 3.854 219 R HA -0.120 4.220 4.340 -0.000 0.000 0.430 219 R C -0.143 176.151 176.300 -0.010 0.000 1.068 219 R CA 0.795 56.877 56.100 -0.030 0.000 1.104 219 R CB -1.631 28.564 30.300 -0.174 0.000 1.729 219 R HN 0.556 nan 8.270 nan 0.000 0.533 220 K N 0.633 121.067 120.400 0.056 0.000 2.276 220 K HA 0.085 4.405 4.320 -0.000 0.000 0.259 220 K C 1.439 178.083 176.600 0.073 0.000 1.001 220 K CA 0.626 56.980 56.287 0.112 0.000 0.927 220 K CB 0.551 33.214 32.500 0.273 0.000 0.969 220 K HN 0.204 nan 8.250 nan 0.000 0.490 221 S N 1.333 117.087 115.700 0.091 0.000 2.447 221 S HA -0.173 4.297 4.470 -0.000 0.000 0.233 221 S C 1.746 176.421 174.600 0.125 0.000 1.006 221 S CA 0.942 59.182 58.200 0.067 0.000 0.957 221 S CB -0.574 62.650 63.200 0.039 0.000 0.773 221 S HN 0.716 nan 8.310 nan 0.000 0.507 222 F N 1.401 121.350 119.950 -0.002 0.000 2.451 222 F HA 0.208 4.735 4.527 -0.000 0.000 0.299 222 F C 1.590 177.428 175.800 0.063 0.000 1.101 222 F CA 0.367 58.385 58.000 0.030 0.000 1.436 222 F CB -0.483 38.517 39.000 -0.001 0.000 1.074 222 F HN 0.139 nan 8.300 nan 0.000 0.553 223 I N 1.157 121.361 120.570 -0.609 0.000 2.333 223 I HA -0.038 4.132 4.170 -0.000 0.000 0.246 223 I C 2.878 178.873 176.117 -0.203 0.000 1.106 223 I CA 1.066 62.050 61.300 -0.526 0.000 1.411 223 I CB -1.195 36.515 38.000 -0.484 0.000 1.082 223 I HN 0.328 nan 8.210 nan 0.000 0.420 224 G N 0.198 108.932 108.800 -0.111 0.000 2.442 224 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.219 224 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.219 224 G C 1.659 176.564 174.900 0.007 0.000 1.141 224 G CA 0.906 45.982 45.100 -0.041 0.000 0.763 224 G HN 0.440 nan 8.290 nan 0.000 0.554 225 H N 0.061 119.107 119.070 -0.040 0.000 2.395 225 H HA 0.021 4.577 4.556 -0.000 0.000 0.299 225 H C 2.568 177.886 175.328 -0.016 0.000 1.070 225 H CA 1.389 57.433 56.048 -0.006 0.000 1.356 225 H CB 0.170 29.955 29.762 0.037 0.000 1.401 225 H HN 0.198 nan 8.280 nan 0.000 0.524 226 V N 1.325 121.229 119.914 -0.016 0.000 2.307 226 V HA -0.218 3.902 4.120 -0.000 0.000 0.245 226 V C 2.785 178.813 176.094 -0.110 0.000 1.045 226 V CA 1.410 63.665 62.300 -0.076 0.000 1.024 226 V CB -0.406 31.399 31.823 -0.030 0.000 0.651 226 V HN 0.341 nan 8.190 nan 0.000 0.449 227 L N -0.426 120.738 121.223 -0.098 0.000 2.509 227 L HA 0.121 4.461 4.340 -0.000 0.000 0.222 227 L C 1.002 177.825 176.870 -0.078 0.000 1.123 227 L CA 0.533 55.322 54.840 -0.085 0.000 0.856 227 L CB -0.319 41.689 42.059 -0.085 0.000 0.985 227 L HN 0.419 nan 8.230 nan 0.000 0.456 228 D N 1.091 121.440 120.400 -0.085 0.000 2.689 228 D HA -0.211 4.429 4.640 -0.000 0.000 0.237 228 D C -0.650 175.620 176.300 -0.050 0.000 1.148 228 D CA 0.769 54.728 54.000 -0.069 0.000 0.656 228 D CB -1.016 39.741 40.800 -0.071 0.000 1.050 228 D HN 0.154 nan 8.370 nan 0.000 0.426 229 L N 0.042 121.236 121.223 -0.049 0.000 2.401 229 L HA 0.610 4.950 4.340 -0.000 0.000 0.266 229 L C -1.886 174.959 176.870 -0.042 0.000 0.991 229 L CA -1.791 53.022 54.840 -0.045 0.000 0.818 229 L CB 2.342 44.369 42.059 -0.053 0.000 1.321 229 L HN -0.134 nan 8.230 nan 0.000 0.413 230 P HA 0.050 nan 4.420 nan 0.000 0.277 230 P C 0.865 178.136 177.300 -0.049 0.000 1.271 230 P CA -0.332 62.745 63.100 -0.037 0.000 0.795 230 P CB 1.364 33.044 31.700 -0.032 0.000 1.101 231 V N 0.886 120.768 119.914 -0.052 0.000 2.317 231 V HA -0.252 3.868 4.120 -0.000 0.000 0.251 231 V C 2.279 178.321 176.094 -0.086 0.000 1.065 231 V CA 2.705 64.960 62.300 -0.074 0.000 1.049 231 V CB -1.178 30.598 31.823 -0.078 0.000 0.651 231 V HN 0.754 nan 8.190 nan 0.000 0.450 232 E N -0.700 119.458 120.200 -0.071 0.000 2.478 232 E HA -0.161 4.189 4.350 -0.000 0.000 0.198 232 E C 1.097 177.663 176.600 -0.056 0.000 1.046 232 E CA 0.902 57.262 56.400 -0.067 0.000 0.870 232 E CB -0.238 29.430 29.700 -0.053 0.000 0.818 232 E HN 0.680 nan 8.360 nan 0.000 0.527 233 E N 0.939 121.106 120.200 -0.055 0.000 2.496 233 E HA 0.181 4.531 4.350 -0.000 0.000 0.200 233 E C 0.341 176.907 176.600 -0.056 0.000 1.016 233 E CA -0.125 56.246 56.400 -0.049 0.000 0.962 233 E CB 0.409 30.083 29.700 -0.043 0.000 1.071 233 E HN 0.270 nan 8.360 nan 0.000 0.457 234 R N 0.333 120.795 120.500 -0.065 0.000 2.552 234 R HA 0.278 4.618 4.340 -0.000 0.000 0.314 234 R C 1.803 178.068 176.300 -0.059 0.000 1.041 234 R CA -0.107 55.949 56.100 -0.074 0.000 1.076 234 R CB 0.293 30.539 30.300 -0.091 0.000 1.290 234 R HN 0.074 nan 8.270 nan 0.000 0.563 235 L N 0.761 121.958 121.223 -0.043 0.000 2.056 235 L HA -0.146 4.194 4.340 -0.000 0.000 0.207 235 L C 1.344 178.201 176.870 -0.021 0.000 1.078 235 L CA 1.760 56.585 54.840 -0.024 0.000 0.749 235 L CB 0.238 42.287 42.059 -0.016 0.000 0.901 235 L HN 0.118 nan 8.230 nan 0.000 0.433 236 E N -0.214 119.969 120.200 -0.029 0.000 2.072 236 E HA -0.091 4.259 4.350 -0.000 0.000 0.190 236 E C 2.039 178.617 176.600 -0.036 0.000 0.982 236 E CA 1.042 57.426 56.400 -0.026 0.000 0.803 236 E CB -0.611 29.073 29.700 -0.026 0.000 0.755 236 E HN 0.561 nan 8.360 nan 0.000 0.453 237 G N 0.284 109.047 108.800 -0.061 0.000 2.476 237 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.218 237 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.218 237 G C 1.691 176.540 174.900 -0.085 0.000 1.164 237 G CA 1.578 46.621 45.100 -0.094 0.000 0.768 237 G HN 0.248 nan 8.290 nan 0.000 0.560 238 T N 0.928 115.446 114.554 -0.060 0.000 2.746 238 T HA -0.038 4.312 4.350 -0.000 0.000 0.267 238 T C 2.509 177.220 174.700 0.018 0.000 1.039 238 T CA 1.499 63.591 62.100 -0.014 0.000 1.142 238 T CB -0.664 68.215 68.868 0.018 0.000 0.866 238 T HN 0.380 nan 8.240 nan 0.000 0.444 239 G N 1.142 109.948 108.800 0.010 0.000 2.469 239 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.220 239 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.220 239 G C 1.787 176.699 174.900 0.021 0.000 1.136 239 G CA 1.050 46.161 45.100 0.018 0.000 0.759 239 G HN 0.595 nan 8.290 nan 0.000 0.562 240 A N 0.711 123.536 122.820 0.009 0.000 1.898 240 A HA -0.015 4.305 4.320 -0.000 0.000 0.216 240 A C 2.679 180.289 177.584 0.043 0.000 1.181 240 A CA 2.706 54.754 52.037 0.017 0.000 0.620 240 A CB -1.101 17.901 19.000 0.003 0.000 0.819 240 A HN 0.563 nan 8.150 nan 0.000 0.442 241 T N -2.410 112.178 114.554 0.057 0.000 2.746 241 T HA -0.123 4.227 4.350 -0.000 0.000 0.267 241 T C 1.716 176.475 174.700 0.098 0.000 1.039 241 T CA 1.571 63.739 62.100 0.113 0.000 1.142 241 T CB -0.900 68.076 68.868 0.178 0.000 0.866 241 T HN 0.054 nan 8.240 nan 0.000 0.444 242 V N 1.161 121.124 119.914 0.081 0.000 2.287 242 V HA -0.210 3.910 4.120 -0.000 0.000 0.248 242 V C 3.219 179.350 176.094 0.061 0.000 1.053 242 V CA 1.784 64.128 62.300 0.074 0.000 1.027 242 V CB -1.056 30.806 31.823 0.066 0.000 0.646 242 V HN 0.688 nan 8.190 nan 0.000 0.447 243 C N -0.639 118.691 119.300 0.050 0.000 2.413 243 C HA -0.170 4.290 4.460 -0.000 0.000 0.277 243 C C 2.640 177.656 174.990 0.045 0.000 1.228 243 C CA 1.291 60.333 59.018 0.041 0.000 1.731 243 C CB -1.100 26.659 27.740 0.032 0.000 2.042 243 C HN 0.595 nan 8.230 nan 0.000 0.468 244 L N 1.656 122.910 121.223 0.052 0.000 2.093 244 L HA 0.064 4.404 4.340 -0.000 0.000 0.208 244 L C 2.419 179.322 176.870 0.056 0.000 1.085 244 L CA 2.322 57.193 54.840 0.052 0.000 0.755 244 L CB -1.333 40.761 42.059 0.059 0.000 0.904 244 L HN 0.346 nan 8.230 nan 0.000 0.435 245 G N -0.596 108.245 108.800 0.068 0.000 2.422 245 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.218 245 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.218 245 G C 1.612 176.553 174.900 0.068 0.000 1.140 245 G CA 1.059 46.203 45.100 0.073 0.000 0.775 245 G HN 0.470 nan 8.290 nan 0.000 0.545 246 I N 0.060 120.666 120.570 0.060 0.000 2.233 246 I HA -0.066 4.104 4.170 -0.000 0.000 0.243 246 I C 2.603 178.746 176.117 0.042 0.000 1.093 246 I CA 0.865 62.196 61.300 0.051 0.000 1.380 246 I CB -0.131 37.894 38.000 0.042 0.000 1.067 246 I HN 0.092 nan 8.210 nan 0.000 0.413 247 E N 1.693 121.915 120.200 0.037 0.000 2.267 247 E HA -0.216 4.134 4.350 -0.000 0.000 0.197 247 E C 1.526 178.144 176.600 0.030 0.000 0.998 247 E CA 1.148 57.566 56.400 0.029 0.000 0.830 247 E CB 0.099 29.814 29.700 0.025 0.000 0.751 247 E HN 0.445 nan 8.360 nan 0.000 0.491 248 K N -1.195 119.228 120.400 0.039 0.000 2.387 248 K HA 0.104 4.424 4.320 -0.000 0.000 0.198 248 K C 0.732 177.363 176.600 0.051 0.000 1.022 248 K CA 0.471 56.782 56.287 0.040 0.000 1.128 248 K CB 0.637 33.161 32.500 0.041 0.000 0.853 248 K HN 0.193 nan 8.250 nan 0.000 0.523 249 G N 1.910 110.745 108.800 0.058 0.000 2.131 249 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.223 249 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.223 249 G C 0.320 175.293 174.900 0.121 0.000 0.990 249 G CA -0.043 45.104 45.100 0.078 0.000 0.671 249 G HN 0.426 nan 8.290 nan 0.000 0.521 250 C N -0.674 118.693 119.300 0.111 0.000 2.595 250 C HA 0.842 5.302 4.460 -0.000 0.000 0.384 250 C C 1.461 176.523 174.990 0.121 0.000 1.289 250 C CA 0.221 59.324 59.018 0.141 0.000 2.372 250 C CB 1.457 29.275 27.740 0.131 0.000 2.593 250 C HN 0.396 nan 8.230 nan 0.000 0.639 251 E N 0.191 120.480 120.200 0.148 0.000 2.340 251 E HA 0.328 4.678 4.350 -0.000 0.000 0.198 251 E C -0.439 175.965 176.600 -0.327 0.000 0.961 251 E CA 0.550 56.904 56.400 -0.076 0.000 0.905 251 E CB 0.224 29.836 29.700 -0.146 0.000 0.884 251 E HN 0.730 nan 8.360 nan 0.000 0.491 252 F N -0.162 119.797 119.950 0.015 0.000 2.563 252 F HA 0.490 5.017 4.527 -0.000 0.000 0.316 252 F C -0.354 175.466 175.800 0.034 0.000 1.076 252 F CA -1.770 56.241 58.000 0.018 0.000 0.921 252 F CB 1.516 40.517 39.000 0.003 0.000 1.209 252 F HN -0.320 nan 8.300 nan 0.000 0.462 253 V N -0.035 120.008 119.914 0.216 0.000 2.604 253 V HA 0.676 4.796 4.120 -0.000 0.000 0.305 253 V C -0.733 175.435 176.094 0.123 0.000 1.043 253 V CA -1.044 61.347 62.300 0.152 0.000 0.888 253 V CB 1.838 33.728 31.823 0.111 0.000 0.995 253 V HN 0.875 nan 8.190 nan 0.000 0.429 254 R N 3.240 123.794 120.500 0.090 0.000 2.215 254 R HA 0.756 5.096 4.340 -0.000 0.000 0.336 254 R C -0.910 175.402 176.300 0.020 0.000 0.996 254 R CA -0.284 55.840 56.100 0.041 0.000 0.847 254 R CB 1.444 31.758 30.300 0.023 0.000 1.127 254 R HN 1.130 nan 8.270 nan 0.000 0.465 255 V N 1.448 121.356 119.914 -0.011 0.000 2.841 255 V HA 0.383 4.503 4.120 -0.000 0.000 0.310 255 V C -0.188 175.890 176.094 -0.027 0.000 1.090 255 V CA -0.749 61.562 62.300 0.019 0.000 0.930 255 V CB 1.956 33.816 31.823 0.062 0.000 1.014 255 V HN 0.866 nan 8.190 nan 0.000 0.425 256 H N 0.857 119.957 119.070 0.050 0.000 2.415 256 H HA 0.229 4.785 4.556 -0.000 0.000 0.297 256 H C 0.375 175.737 175.328 0.057 0.000 1.048 256 H CA 1.527 57.612 56.048 0.061 0.000 1.365 256 H CB 0.257 30.053 29.762 0.057 0.000 1.421 256 H HN 0.715 nan 8.280 nan 0.000 0.533 257 D N 1.416 121.922 120.400 0.176 0.000 2.639 257 D HA 0.048 4.688 4.640 -0.000 0.000 0.233 257 D C 0.916 177.252 176.300 0.060 0.000 1.161 257 D CA 0.023 54.084 54.000 0.101 0.000 1.003 257 D CB 1.293 42.136 40.800 0.071 0.000 1.034 257 D HN 0.106 nan 8.370 nan 0.000 0.514 258 V N 1.774 121.715 119.914 0.044 0.000 2.287 258 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 258 V C 2.589 178.680 176.094 -0.004 0.000 1.053 258 V CA 1.679 63.980 62.300 0.002 0.000 1.027 258 V CB -0.280 31.521 31.823 -0.038 0.000 0.646 258 V HN 0.417 nan 8.190 nan 0.000 0.447 259 K N -0.130 120.273 120.400 0.004 0.000 2.026 259 K HA -0.250 4.070 4.320 -0.000 0.000 0.208 259 K C 2.151 178.754 176.600 0.005 0.000 1.048 259 K CA 2.057 58.344 56.287 -0.000 0.000 0.929 259 K CB -0.065 32.439 32.500 0.006 0.000 0.713 259 K HN 0.490 nan 8.250 nan 0.000 0.439 260 E N 0.119 120.327 120.200 0.014 0.000 2.047 260 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 260 E C 1.951 178.561 176.600 0.017 0.000 0.987 260 E CA 1.372 57.781 56.400 0.014 0.000 0.799 260 E CB -0.026 29.684 29.700 0.017 0.000 0.752 260 E HN 0.247 nan 8.360 nan 0.000 0.449 261 M N 0.268 119.882 119.600 0.024 0.000 2.374 261 M HA -0.000 4.480 4.480 -0.000 0.000 0.264 261 M C 2.045 178.360 176.300 0.025 0.000 1.067 261 M CA 1.066 56.384 55.300 0.030 0.000 1.103 261 M CB -0.716 31.909 32.600 0.041 0.000 1.402 261 M HN -0.024 nan 8.290 nan 0.000 0.444 262 S N 0.277 115.984 115.700 0.012 0.000 2.355 262 S HA -0.035 4.435 4.470 -0.000 0.000 0.222 262 S C 2.001 176.611 174.600 0.017 0.000 1.031 262 S CA 0.888 59.093 58.200 0.009 0.000 0.993 262 S CB -0.087 63.102 63.200 -0.020 0.000 0.859 262 S HN 0.450 nan 8.310 nan 0.000 0.453 263 R N 0.639 121.146 120.500 0.012 0.000 2.091 263 R HA -0.026 4.314 4.340 -0.000 0.000 0.238 263 R C 2.430 178.740 176.300 0.016 0.000 1.136 263 R CA 1.440 57.548 56.100 0.013 0.000 0.959 263 R CB -0.371 29.934 30.300 0.009 0.000 0.856 263 R HN 0.409 nan 8.270 nan 0.000 0.437 264 M N -0.258 119.353 119.600 0.018 0.000 2.099 264 M HA -0.118 4.362 4.480 -0.000 0.000 0.262 264 M C 2.539 178.853 176.300 0.024 0.000 1.067 264 M CA 1.686 56.998 55.300 0.020 0.000 1.124 264 M CB -0.303 32.310 32.600 0.022 0.000 1.353 264 M HN 0.243 nan 8.290 nan 0.000 0.410 265 A N 0.152 122.990 122.820 0.030 0.000 1.933 265 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 265 A C 2.132 179.733 177.584 0.028 0.000 1.175 265 A CA 1.833 53.890 52.037 0.033 0.000 0.628 265 A CB -0.639 18.388 19.000 0.044 0.000 0.814 265 A HN 0.430 nan 8.150 nan 0.000 0.444 266 K N -1.375 119.042 120.400 0.028 0.000 2.057 266 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 266 K C 2.042 178.651 176.600 0.016 0.000 1.049 266 K CA 1.896 58.197 56.287 0.023 0.000 0.931 266 K CB -0.196 32.318 32.500 0.023 0.000 0.714 266 K HN 0.459 nan 8.250 nan 0.000 0.440 267 M N 0.173 119.782 119.600 0.015 0.000 2.193 267 M HA -0.087 4.393 4.480 -0.000 0.000 0.265 267 M C 1.773 178.080 176.300 0.012 0.000 1.071 267 M CA 1.173 56.480 55.300 0.012 0.000 1.140 267 M CB -0.012 32.595 32.600 0.011 0.000 1.369 267 M HN 0.067 nan 8.290 nan 0.000 0.423 268 M N 0.741 120.350 119.600 0.015 0.000 2.255 268 M HA -0.275 4.205 4.480 -0.000 0.000 0.260 268 M C 1.758 178.065 176.300 0.011 0.000 1.069 268 M CA 2.079 57.388 55.300 0.015 0.000 1.089 268 M CB -1.938 30.675 32.600 0.020 0.000 1.269 268 M HN 0.248 nan 8.290 nan 0.000 0.434 269 D N 0.404 120.810 120.400 0.011 0.000 2.191 269 D HA -0.199 4.441 4.640 -0.000 0.000 0.190 269 D C 1.890 178.192 176.300 0.003 0.000 1.007 269 D CA 2.159 56.162 54.000 0.005 0.000 0.865 269 D CB -0.486 40.315 40.800 0.001 0.000 0.929 269 D HN 0.486 nan 8.370 nan 0.000 0.447 270 A N 0.096 122.918 122.820 0.004 0.000 1.930 270 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 270 A C 2.306 179.891 177.584 0.002 0.000 1.175 270 A CA 1.387 53.426 52.037 0.003 0.000 0.627 270 A CB -0.436 18.566 19.000 0.004 0.000 0.815 270 A HN 0.164 nan 8.150 nan 0.000 0.443 271 M N -0.083 119.520 119.600 0.004 0.000 2.077 271 M HA -0.038 4.442 4.480 -0.000 0.000 0.261 271 M C 2.240 178.542 176.300 0.002 0.000 1.070 271 M CA 1.865 57.167 55.300 0.004 0.000 1.125 271 M CB -0.597 32.007 32.600 0.005 0.000 1.339 271 M HN 0.642 nan 8.290 nan 0.000 0.409 272 I N -1.623 118.949 120.570 0.004 0.000 2.756 272 I HA 0.081 4.251 4.170 -0.000 0.000 0.262 272 I C 1.057 177.173 176.117 -0.002 0.000 1.225 272 I CA 1.363 62.664 61.300 0.002 0.000 1.472 272 I CB -0.562 37.441 38.000 0.006 0.000 1.094 272 I HN 0.546 nan 8.210 nan 0.000 0.454 273 G N 1.843 110.641 108.800 -0.003 0.000 2.135 273 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.183 273 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.183 273 G C 0.229 175.124 174.900 -0.008 0.000 1.004 273 G CA 0.135 45.231 45.100 -0.006 0.000 0.677 273 G HN 0.522 nan 8.290 nan 0.000 0.512 274 K N 0.000 120.396 120.400 -0.006 0.000 2.780 274 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 274 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 274 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 274 K HN 0.000 nan 8.250 nan 0.000 0.543