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 1tpv_1_A DATA FIRST_RESID 4 DATA SEQUENCE RKFFVGGNWK MNGDKKSLGE LIHTLNGAKL SADTEVVCGA PSIYLDFARQ DATA SEQUENCE KLDAKIGVAA QNCYKVPKGA FTGEISPAMI KDIGAAWVIL GNPERRHVFG DATA SEQUENCE ESDELIGQKV AHALAEGLGV IACIGEKLDE REAGITEKVV FEQTKAIADN DATA SEQUENCE VKDWSKVVLA YEPVWAIGTG KTATPQQAQE VHEKLRGWLK THVSDAVAQS DATA SEQUENCE TRIIYGGSVT GGNCKELASQ HDVDGFLVGG ASLKPEFVDI INAKH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.362 176.300 0.103 0.000 0.893 4 R CA 0.000 56.142 56.100 0.071 0.000 0.921 4 R CB 0.000 30.330 30.300 0.050 0.000 0.687 5 K N 3.222 123.693 120.400 0.120 0.000 2.379 5 K HA 0.153 4.473 4.320 -0.000 0.000 0.284 5 K C -0.447 176.271 176.600 0.196 0.000 1.044 5 K CA -0.264 56.114 56.287 0.152 0.000 0.974 5 K CB 0.458 33.045 32.500 0.145 0.000 0.962 5 K HN 0.391 nan 8.250 nan 0.000 0.474 6 F N 4.960 124.932 119.950 0.038 0.000 2.607 6 F HA 0.117 4.644 4.527 0.000 0.000 0.374 6 F C -0.711 175.128 175.800 0.066 0.000 1.104 6 F CA 0.334 58.345 58.000 0.018 0.000 1.296 6 F CB 0.243 39.221 39.000 -0.037 0.000 1.085 6 F HN 0.476 nan 8.300 nan 0.000 0.584 7 F N 7.611 127.227 119.950 -0.558 0.000 2.499 7 F HA 0.528 5.055 4.527 0.000 0.000 0.333 7 F C -1.526 173.971 175.800 -0.505 0.000 1.138 7 F CA -0.959 56.803 58.000 -0.398 0.000 0.945 7 F CB 1.271 40.093 39.000 -0.298 0.000 1.181 7 F HN 0.331 nan 8.300 nan 0.000 0.435 8 V N 5.707 125.308 119.914 -0.521 0.000 2.531 8 V HA 0.944 5.064 4.120 -0.000 0.000 0.301 8 V C -0.499 175.419 176.094 -0.293 0.000 1.034 8 V CA -0.095 62.056 62.300 -0.249 0.000 0.865 8 V CB 1.193 32.971 31.823 -0.076 0.000 0.995 8 V HN 0.966 nan 8.190 nan 0.000 0.424 9 G N 3.632 112.403 108.800 -0.048 0.000 2.371 9 G HA2 0.667 4.627 3.960 -0.000 0.000 0.326 9 G HA3 0.667 4.627 3.960 -0.000 0.000 0.326 9 G C -0.117 174.847 174.900 0.107 0.000 1.127 9 G CA -0.392 44.687 45.100 -0.034 0.000 0.885 9 G HN 1.457 nan 8.290 nan 0.000 0.477 10 G N 0.481 109.269 108.800 -0.019 0.000 2.487 10 G HA2 0.402 4.362 3.960 -0.000 0.000 0.314 10 G HA3 0.402 4.362 3.960 -0.000 0.000 0.314 10 G C -0.764 173.959 174.900 -0.296 0.000 1.267 10 G CA -0.600 44.367 45.100 -0.221 0.000 0.937 10 G HN 0.537 nan 8.290 nan 0.000 0.481 11 N N 2.305 120.920 118.700 -0.140 0.000 2.457 11 N HA 0.169 4.908 4.740 -0.000 0.000 0.250 11 N C 0.580 176.132 175.510 0.070 0.000 0.982 11 N CA -1.107 51.883 53.050 -0.100 0.000 0.941 11 N CB 0.676 39.137 38.487 -0.043 0.000 1.120 11 N HN 0.506 nan 8.380 nan 0.000 0.505 12 W N 3.660 124.909 121.300 -0.086 0.000 2.595 12 W HA 0.127 4.788 4.660 0.001 0.000 0.257 12 W C 1.089 177.589 176.519 -0.031 0.000 1.267 12 W CA -0.228 57.072 57.345 -0.074 0.000 1.300 12 W CB -0.614 28.813 29.460 -0.055 0.000 1.120 12 W HN 0.537 nan 8.180 nan 0.000 0.618 13 K N -1.185 119.325 120.400 0.183 0.000 1.898 13 K HA -0.333 3.987 4.320 -0.000 0.000 0.256 13 K C 0.345 177.025 176.600 0.135 0.000 1.652 13 K CA 1.398 57.757 56.287 0.120 0.000 0.589 13 K CB -1.533 31.019 32.500 0.087 0.000 0.785 13 K HN 0.033 nan 8.250 nan 0.000 0.824 14 M N 2.639 122.303 119.600 0.105 0.000 3.117 14 M HA 0.146 4.626 4.480 -0.000 0.000 0.292 14 M C -1.237 175.117 176.300 0.089 0.000 1.357 14 M CA 0.003 55.364 55.300 0.102 0.000 1.463 14 M CB -0.196 32.454 32.600 0.084 0.000 1.105 14 M HN 0.297 nan 8.290 nan 0.000 0.553 15 N N 2.098 120.863 118.700 0.107 0.000 2.308 15 N HA 0.731 5.471 4.740 -0.000 0.000 0.283 15 N C -0.863 174.660 175.510 0.022 0.000 1.105 15 N CA -0.103 52.974 53.050 0.045 0.000 0.840 15 N CB 2.306 40.790 38.487 -0.004 0.000 1.633 15 N HN 0.720 nan 8.380 nan 0.000 0.476 16 G N 1.242 110.016 108.800 -0.044 0.000 2.570 16 G HA2 0.063 4.023 3.960 -0.000 0.000 0.686 16 G HA3 0.063 4.023 3.960 -0.000 0.000 0.686 16 G C -1.756 173.065 174.900 -0.131 0.000 1.257 16 G CA -0.623 44.382 45.100 -0.159 0.000 0.846 16 G HN 0.816 nan 8.290 nan 0.000 0.627 17 D N -1.199 119.022 120.400 -0.298 0.000 2.744 17 D HA 0.599 5.239 4.640 -0.000 0.000 0.304 17 D C 1.041 176.993 176.300 -0.579 0.000 1.179 17 D CA -0.792 53.008 54.000 -0.332 0.000 1.024 17 D CB 0.781 41.514 40.800 -0.111 0.000 1.453 17 D HN 0.461 nan 8.370 nan 0.000 0.529 18 K N -0.620 119.463 120.400 -0.528 0.000 2.148 18 K HA -0.082 4.238 4.320 -0.000 0.000 0.204 18 K C 1.692 178.143 176.600 -0.250 0.000 1.050 18 K CA 0.719 56.633 56.287 -0.622 0.000 0.942 18 K CB 0.036 32.142 32.500 -0.656 0.000 0.724 18 K HN 0.321 nan 8.250 nan 0.000 0.446 19 K N 1.024 121.322 120.400 -0.169 0.000 2.001 19 K HA -0.128 4.192 4.320 -0.000 0.000 0.208 19 K C 2.225 178.774 176.600 -0.085 0.000 1.048 19 K CA 1.928 58.164 56.287 -0.085 0.000 0.932 19 K CB -0.051 32.403 32.500 -0.076 0.000 0.715 19 K HN 0.127 nan 8.250 nan 0.000 0.437 20 S N 0.929 116.549 115.700 -0.133 0.000 2.383 20 S HA -0.082 4.388 4.470 -0.000 0.000 0.227 20 S C 2.129 176.613 174.600 -0.193 0.000 1.026 20 S CA 0.786 58.896 58.200 -0.150 0.000 0.981 20 S CB -0.500 62.600 63.200 -0.167 0.000 0.818 20 S HN 0.314 nan 8.310 nan 0.000 0.472 21 L N 1.359 122.442 121.223 -0.234 0.000 2.313 21 L HA 0.165 4.505 4.340 -0.000 0.000 0.214 21 L C 2.866 179.727 176.870 -0.014 0.000 1.119 21 L CA 0.719 55.405 54.840 -0.258 0.000 0.809 21 L CB -0.988 40.903 42.059 -0.280 0.000 0.933 21 L HN 0.504 nan 8.230 nan 0.000 0.449 22 G N 0.884 109.755 108.800 0.118 0.000 2.418 22 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.217 22 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.217 22 G C 1.442 176.383 174.900 0.068 0.000 1.158 22 G CA 0.857 46.061 45.100 0.174 0.000 0.771 22 G HN 0.598 nan 8.290 nan 0.000 0.545 23 E N 0.134 120.338 120.200 0.007 0.000 2.107 23 E HA -0.020 4.330 4.350 -0.000 0.000 0.191 23 E C 2.406 179.016 176.600 0.016 0.000 0.982 23 E CA 0.643 57.041 56.400 -0.003 0.000 0.809 23 E CB -0.447 29.220 29.700 -0.055 0.000 0.756 23 E HN 0.319 nan 8.360 nan 0.000 0.459 24 L N 1.737 122.929 121.223 -0.052 0.000 2.013 24 L HA -0.160 4.180 4.340 -0.000 0.000 0.212 24 L C 2.278 179.172 176.870 0.040 0.000 1.073 24 L CA 1.624 56.431 54.840 -0.054 0.000 0.753 24 L CB -0.355 41.565 42.059 -0.232 0.000 0.890 24 L HN 0.147 nan 8.230 nan 0.000 0.432 25 I N -1.331 119.267 120.570 0.047 0.000 2.286 25 I HA -0.329 3.841 4.170 -0.000 0.000 0.248 25 I C 2.460 178.628 176.117 0.084 0.000 1.115 25 I CA 1.511 62.864 61.300 0.088 0.000 1.392 25 I CB -0.389 37.632 38.000 0.036 0.000 1.065 25 I HN 0.447 nan 8.210 nan 0.000 0.418 26 H N 0.420 119.493 119.070 0.004 0.000 2.353 26 H HA -0.157 4.399 4.556 -0.000 0.000 0.300 26 H C 2.251 177.590 175.328 0.018 0.000 1.090 26 H CA 2.191 58.243 56.048 0.006 0.000 1.327 26 H CB 0.082 29.845 29.762 0.002 0.000 1.383 26 H HN 0.142 nan 8.280 nan 0.000 0.508 27 T N 0.725 115.382 114.554 0.172 0.000 2.708 27 T HA -0.128 4.222 4.350 -0.000 0.000 0.266 27 T C 2.175 176.919 174.700 0.074 0.000 1.037 27 T CA 1.387 63.559 62.100 0.120 0.000 1.146 27 T CB -0.294 68.638 68.868 0.108 0.000 0.865 27 T HN 0.245 nan 8.240 nan 0.000 0.435 28 L N 1.120 122.399 121.223 0.095 0.000 2.083 28 L HA -0.124 4.216 4.340 -0.000 0.000 0.209 28 L C 2.455 179.348 176.870 0.038 0.000 1.083 28 L CA 1.017 55.916 54.840 0.098 0.000 0.752 28 L CB -0.575 41.582 42.059 0.162 0.000 0.899 28 L HN 0.213 nan 8.230 nan 0.000 0.433 29 N N 0.121 118.819 118.700 -0.003 0.000 2.309 29 N HA -0.093 4.647 4.740 -0.000 0.000 0.182 29 N C 1.706 177.176 175.510 -0.067 0.000 1.018 29 N CA 1.356 54.379 53.050 -0.046 0.000 0.876 29 N CB -0.315 38.116 38.487 -0.093 0.000 0.972 29 N HN 0.319 nan 8.380 nan 0.000 0.434 30 G N -0.812 107.940 108.800 -0.080 0.000 2.939 30 G HA2 0.342 4.302 3.960 -0.000 0.000 0.210 30 G HA3 0.342 4.302 3.960 -0.000 0.000 0.210 30 G C 0.427 175.317 174.900 -0.016 0.000 1.160 30 G CA 0.259 45.320 45.100 -0.066 0.000 0.770 30 G HN 0.406 nan 8.290 nan 0.000 0.543 31 A N 0.976 123.797 122.820 0.002 0.000 2.332 31 A HA 0.541 4.861 4.320 -0.000 0.000 0.258 31 A C 0.661 178.250 177.584 0.008 0.000 1.087 31 A CA -0.512 51.533 52.037 0.014 0.000 0.802 31 A CB 0.432 19.448 19.000 0.026 0.000 1.042 31 A HN 0.188 nan 8.150 nan 0.000 0.489 32 K N 2.876 123.284 120.400 0.013 0.000 2.150 32 K HA 0.328 4.648 4.320 -0.000 0.000 0.261 32 K C -1.185 175.428 176.600 0.022 0.000 1.127 32 K CA 0.404 56.701 56.287 0.016 0.000 0.989 32 K CB -0.571 31.939 32.500 0.018 0.000 1.475 32 K HN 0.497 nan 8.250 nan 0.000 0.391 33 L N 1.270 122.502 121.223 0.016 0.000 2.322 33 L HA 0.233 4.573 4.340 -0.000 0.000 0.279 33 L C 0.607 177.499 176.870 0.036 0.000 1.036 33 L CA -1.039 53.806 54.840 0.009 0.000 0.807 33 L CB 1.656 43.707 42.059 -0.014 0.000 1.226 33 L HN 0.535 nan 8.230 nan 0.000 0.433 34 S N 1.673 117.400 115.700 0.045 0.000 2.629 34 S HA 0.043 4.513 4.470 -0.000 0.000 0.302 34 S C 1.324 175.968 174.600 0.073 0.000 1.244 34 S CA 0.115 58.377 58.200 0.103 0.000 1.098 34 S CB 0.759 63.947 63.200 -0.021 0.000 0.858 34 S HN 0.732 nan 8.310 nan 0.000 0.502 35 A N 4.504 127.377 122.820 0.088 0.000 1.997 35 A HA -0.157 4.163 4.320 -0.000 0.000 0.221 35 A C 1.577 179.198 177.584 0.061 0.000 1.172 35 A CA 2.180 54.253 52.037 0.060 0.000 0.645 35 A CB -0.614 18.418 19.000 0.053 0.000 0.813 35 A HN 0.884 nan 8.150 nan 0.000 0.454 36 D N -1.325 119.123 120.400 0.080 0.000 2.328 36 D HA 0.128 4.768 4.640 -0.000 0.000 0.221 36 D C -0.213 176.140 176.300 0.088 0.000 1.072 36 D CA 0.410 54.457 54.000 0.078 0.000 0.850 36 D CB 0.251 41.101 40.800 0.083 0.000 0.922 36 D HN 0.298 nan 8.370 nan 0.000 0.516 37 T N 0.056 114.653 114.554 0.071 0.000 2.823 37 T HA 0.243 4.593 4.350 -0.000 0.000 0.279 37 T C -0.368 174.328 174.700 -0.007 0.000 0.998 37 T CA -0.722 61.431 62.100 0.087 0.000 0.994 37 T CB 2.145 71.075 68.868 0.104 0.000 0.960 37 T HN -0.051 nan 8.240 nan 0.000 0.448 38 E N 2.329 122.492 120.200 -0.063 0.000 2.130 38 E HA 0.462 4.812 4.350 -0.000 0.000 0.284 38 E C -0.975 175.339 176.600 -0.476 0.000 1.018 38 E CA -0.561 55.732 56.400 -0.179 0.000 0.817 38 E CB 0.837 30.490 29.700 -0.078 0.000 1.078 38 E HN 0.381 nan 8.360 nan 0.000 0.396 39 V N 5.852 125.546 119.914 -0.365 0.000 2.555 39 V HA 0.639 4.759 4.120 -0.000 0.000 0.302 39 V C -0.834 175.027 176.094 -0.388 0.000 1.038 39 V CA -0.441 61.614 62.300 -0.408 0.000 0.887 39 V CB 1.598 33.301 31.823 -0.201 0.000 0.991 39 V HN 0.529 nan 8.190 nan 0.000 0.434 40 V N 4.685 124.311 119.914 -0.480 0.000 2.789 40 V HA 0.758 4.878 4.120 -0.000 0.000 0.311 40 V C -0.490 175.450 176.094 -0.257 0.000 1.073 40 V CA -0.575 61.515 62.300 -0.350 0.000 0.921 40 V CB 1.424 32.933 31.823 -0.524 0.000 1.009 40 V HN 0.974 nan 8.190 nan 0.000 0.426 41 C N 3.675 122.802 119.300 -0.289 0.000 2.351 41 C HA 0.849 5.309 4.460 -0.000 0.000 0.326 41 C C 0.927 175.530 174.990 -0.645 0.000 1.272 41 C CA -0.037 58.644 59.018 -0.562 0.000 1.650 41 C CB 0.642 27.967 27.740 -0.691 0.000 2.257 41 C HN 1.302 nan 8.230 nan 0.000 0.505 42 G N 2.294 110.671 108.800 -0.705 0.000 2.475 42 G HA2 0.569 4.529 3.960 -0.000 0.000 0.322 42 G HA3 0.569 4.529 3.960 -0.000 0.000 0.322 42 G C -0.087 174.531 174.900 -0.469 0.000 1.044 42 G CA 0.047 44.893 45.100 -0.424 0.000 1.047 42 G HN 1.120 nan 8.290 nan 0.000 0.436 43 A N 4.519 127.160 122.820 -0.298 0.000 2.295 43 A HA 0.872 5.192 4.320 -0.000 0.000 0.318 43 A C -2.384 175.302 177.584 0.170 0.000 1.134 43 A CA -1.625 50.413 52.037 0.002 0.000 0.827 43 A CB 1.046 20.092 19.000 0.077 0.000 1.136 43 A HN 0.474 nan 8.150 nan 0.000 0.493 44 P HA -0.026 nan 4.420 nan 0.000 0.264 44 P C 1.079 178.457 177.300 0.131 0.000 1.183 44 P CA 0.802 64.031 63.100 0.214 0.000 0.763 44 P CB 0.695 32.582 31.700 0.311 0.000 0.807 45 S N 3.607 119.331 115.700 0.040 0.000 2.387 45 S HA -0.251 4.219 4.470 -0.000 0.000 0.230 45 S C 1.808 176.390 174.600 -0.029 0.000 1.035 45 S CA 1.259 59.464 58.200 0.009 0.000 1.014 45 S CB -1.355 61.835 63.200 -0.016 0.000 0.836 45 S HN 0.525 nan 8.310 nan 0.000 0.466 46 I N -0.430 120.057 120.570 -0.139 0.000 2.756 46 I HA -0.098 4.072 4.170 -0.000 0.000 0.262 46 I C 0.875 176.791 176.117 -0.335 0.000 1.225 46 I CA 1.146 62.271 61.300 -0.291 0.000 1.472 46 I CB 0.008 37.727 38.000 -0.467 0.000 1.094 46 I HN 0.272 nan 8.210 nan 0.000 0.454 47 Y N -0.538 119.825 120.300 0.105 0.000 2.531 47 Y HA 0.243 4.793 4.550 -0.000 0.000 0.249 47 Y C 1.627 177.665 175.900 0.230 0.000 1.168 47 Y CA -0.317 57.895 58.100 0.188 0.000 1.226 47 Y CB -0.236 38.371 38.460 0.246 0.000 1.177 47 Y HN 0.025 nan 8.280 nan 0.000 0.527 48 L N -0.166 121.202 121.223 0.241 0.000 2.083 48 L HA -0.218 4.122 4.340 -0.000 0.000 0.209 48 L C 2.160 179.130 176.870 0.167 0.000 1.083 48 L CA 1.703 56.647 54.840 0.174 0.000 0.752 48 L CB -0.116 42.000 42.059 0.096 0.000 0.899 48 L HN 0.188 nan 8.230 nan 0.000 0.433 49 D N -0.211 120.294 120.400 0.176 0.000 2.103 49 D HA -0.238 4.402 4.640 -0.000 0.000 0.199 49 D C 2.009 178.430 176.300 0.203 0.000 0.978 49 D CA 1.012 55.104 54.000 0.153 0.000 0.829 49 D CB -0.049 40.830 40.800 0.131 0.000 0.981 49 D HN 0.193 nan 8.370 nan 0.000 0.464 50 F N 1.333 121.361 119.950 0.131 0.000 2.095 50 F HA -0.158 4.369 4.527 -0.000 0.000 0.298 50 F C 2.106 177.985 175.800 0.131 0.000 1.104 50 F CA 2.141 60.224 58.000 0.139 0.000 1.232 50 F CB -0.622 38.498 39.000 0.200 0.000 0.987 50 F HN 0.010 nan 8.300 nan 0.000 0.475 51 A N 0.077 122.992 122.820 0.158 0.000 1.930 51 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 51 A C 2.176 179.750 177.584 -0.017 0.000 1.175 51 A CA 1.582 53.640 52.037 0.036 0.000 0.627 51 A CB -0.709 18.425 19.000 0.223 0.000 0.815 51 A HN 0.393 nan 8.150 nan 0.000 0.443 52 R N 0.092 120.607 120.500 0.025 0.000 2.148 52 R HA -0.050 4.290 4.340 -0.000 0.000 0.227 52 R C 2.028 178.318 176.300 -0.017 0.000 1.103 52 R CA 1.846 57.952 56.100 0.009 0.000 0.983 52 R CB -0.567 29.752 30.300 0.032 0.000 0.874 52 R HN 0.672 nan 8.270 nan 0.000 0.451 53 Q N -0.614 119.167 119.800 -0.033 0.000 2.187 53 Q HA -0.024 4.316 4.340 -0.000 0.000 0.199 53 Q C 1.291 177.232 176.000 -0.098 0.000 0.957 53 Q CA 1.016 56.793 55.803 -0.043 0.000 0.857 53 Q CB 0.245 28.978 28.738 -0.008 0.000 0.929 53 Q HN 0.092 nan 8.270 nan 0.000 0.453 54 K N -0.018 120.262 120.400 -0.200 0.000 2.242 54 K HA 0.141 4.461 4.320 -0.000 0.000 0.200 54 K C 0.627 177.156 176.600 -0.119 0.000 1.050 54 K CA 0.254 56.408 56.287 -0.220 0.000 0.981 54 K CB 0.215 32.434 32.500 -0.468 0.000 0.795 54 K HN 0.153 nan 8.250 nan 0.000 0.477 55 L N 2.291 123.467 121.223 -0.078 0.000 2.397 55 L HA 0.064 4.404 4.340 -0.000 0.000 0.271 55 L C 0.376 177.233 176.870 -0.021 0.000 1.148 55 L CA -0.473 54.352 54.840 -0.025 0.000 0.825 55 L CB 0.385 42.447 42.059 0.006 0.000 1.117 55 L HN 0.103 nan 8.230 nan 0.000 0.456 56 D N 1.524 121.915 120.400 -0.014 0.000 2.571 56 D HA -0.006 4.634 4.640 -0.000 0.000 0.231 56 D C 1.038 177.338 176.300 -0.001 0.000 1.133 56 D CA 0.722 54.715 54.000 -0.010 0.000 0.862 56 D CB 1.170 41.964 40.800 -0.009 0.000 1.179 56 D HN 0.614 nan 8.370 nan 0.000 0.474 57 A N 3.767 126.588 122.820 0.002 0.000 1.986 57 A HA -0.251 4.069 4.320 -0.000 0.000 0.220 57 A C 1.949 179.543 177.584 0.017 0.000 1.171 57 A CA 1.527 53.570 52.037 0.010 0.000 0.640 57 A CB -0.375 18.631 19.000 0.009 0.000 0.811 57 A HN 0.596 nan 8.150 nan 0.000 0.451 58 K N -0.400 120.008 120.400 0.013 0.000 2.209 58 K HA 0.084 4.404 4.320 -0.000 0.000 0.204 58 K C 0.329 176.937 176.600 0.012 0.000 1.048 58 K CA 0.576 56.872 56.287 0.016 0.000 0.940 58 K CB -0.306 32.199 32.500 0.009 0.000 0.729 58 K HN 0.602 nan 8.250 nan 0.000 0.451 59 I N 0.481 121.056 120.570 0.008 0.000 2.353 59 I HA 0.198 4.368 4.170 -0.000 0.000 0.293 59 I C 0.793 176.915 176.117 0.009 0.000 0.992 59 I CA -0.804 60.493 61.300 -0.004 0.000 1.268 59 I CB 1.548 39.553 38.000 0.007 0.000 1.387 59 I HN 0.023 nan 8.210 nan 0.000 0.478 60 G N 5.014 113.817 108.800 0.005 0.000 2.504 60 G HA2 0.561 4.520 3.960 -0.000 0.000 0.288 60 G HA3 0.561 4.520 3.960 -0.000 0.000 0.288 60 G C -0.753 174.163 174.900 0.026 0.000 1.182 60 G CA -0.317 44.833 45.100 0.082 0.000 0.894 60 G HN 0.366 nan 8.290 nan 0.000 0.521 61 V N 0.166 120.131 119.914 0.085 0.000 2.604 61 V HA 0.746 4.866 4.120 -0.000 0.000 0.305 61 V C 0.202 176.348 176.094 0.085 0.000 1.043 61 V CA -0.677 61.626 62.300 0.005 0.000 0.888 61 V CB 1.494 33.319 31.823 0.002 0.000 0.995 61 V HN 1.135 nan 8.190 nan 0.000 0.429 62 A N 3.241 126.058 122.820 -0.006 0.000 2.355 62 A HA 0.937 5.257 4.320 -0.000 0.000 0.317 62 A C -0.004 177.582 177.584 0.003 0.000 1.094 62 A CA -0.289 51.786 52.037 0.064 0.000 0.764 62 A CB 1.483 20.499 19.000 0.026 0.000 1.230 62 A HN 1.325 nan 8.150 nan 0.000 0.448 63 A N 1.025 123.869 122.820 0.041 0.000 2.351 63 A HA 0.481 4.801 4.320 -0.000 0.000 0.257 63 A C 0.610 178.201 177.584 0.012 0.000 1.087 63 A CA -0.215 51.835 52.037 0.021 0.000 0.798 63 A CB 0.219 19.236 19.000 0.028 0.000 1.033 63 A HN 0.890 nan 8.150 nan 0.000 0.488 64 Q N -0.305 119.497 119.800 0.003 0.000 2.392 64 Q HA 0.092 4.432 4.340 -0.000 0.000 0.203 64 Q C -0.332 175.667 176.000 -0.002 0.000 0.917 64 Q CA 0.298 56.100 55.803 -0.002 0.000 0.939 64 Q CB 0.217 28.957 28.738 0.004 0.000 1.063 64 Q HN 0.712 nan 8.270 nan 0.000 0.516 65 N N -0.906 117.795 118.700 0.001 0.000 3.521 65 N HA 0.233 4.973 4.740 -0.000 0.000 0.228 65 N C -1.949 173.568 175.510 0.012 0.000 1.328 65 N CA -0.545 52.504 53.050 -0.001 0.000 0.907 65 N CB 1.232 39.707 38.487 -0.020 0.000 1.487 65 N HN 0.130 nan 8.380 nan 0.000 0.503 66 C N -0.728 118.586 119.300 0.024 0.000 3.321 66 C HA 0.747 5.207 4.460 -0.000 0.000 0.329 66 C C -1.067 173.977 174.990 0.090 0.000 1.394 66 C CA -0.959 58.092 59.018 0.054 0.000 1.291 66 C CB 0.391 28.154 27.740 0.039 0.000 1.606 66 C HN 0.694 nan 8.230 nan 0.000 0.463 67 Y N 1.430 121.704 120.300 -0.043 0.000 2.593 67 Y HA 0.603 5.154 4.550 0.001 0.000 0.330 67 Y C 1.509 177.370 175.900 -0.066 0.000 1.223 67 Y CA -0.497 57.542 58.100 -0.102 0.000 1.350 67 Y CB 1.257 39.614 38.460 -0.172 0.000 1.499 67 Y HN 0.840 nan 8.280 nan 0.000 0.554 68 K N 0.612 120.492 120.400 -0.868 0.000 2.372 68 K HA 0.393 4.713 4.320 -0.000 0.000 0.200 68 K C -0.963 175.210 176.600 -0.711 0.000 1.022 68 K CA 0.246 56.174 56.287 -0.598 0.000 1.125 68 K CB -0.169 31.924 32.500 -0.678 0.000 0.855 68 K HN 0.260 nan 8.250 nan 0.000 0.524 69 V N -3.548 116.055 119.914 -0.518 0.000 3.130 69 V HA 0.399 4.519 4.120 -0.000 0.000 0.310 69 V C -2.535 173.487 176.094 -0.120 0.000 1.158 69 V CA -2.153 59.839 62.300 -0.513 0.000 1.029 69 V CB 1.955 33.673 31.823 -0.175 0.000 1.057 69 V HN -0.230 nan 8.190 nan 0.000 0.436 70 P HA 0.096 nan 4.420 nan 0.000 0.222 70 P C -0.217 177.165 177.300 0.137 0.000 1.153 70 P CA 1.103 64.308 63.100 0.175 0.000 0.798 70 P CB 0.041 31.833 31.700 0.153 0.000 0.796 71 K N -3.277 117.206 120.400 0.138 0.000 2.579 71 K HA 0.698 5.018 4.320 -0.000 0.000 0.284 71 K C -0.697 176.023 176.600 0.200 0.000 0.990 71 K CA -0.964 55.408 56.287 0.142 0.000 0.880 71 K CB 1.328 33.878 32.500 0.084 0.000 1.488 71 K HN 0.025 nan 8.250 nan 0.000 0.425 72 G N -0.555 108.334 108.800 0.148 0.000 2.359 72 G HA2 0.368 4.328 3.960 -0.000 0.000 0.293 72 G HA3 0.368 4.328 3.960 -0.000 0.000 0.293 72 G C -1.528 173.248 174.900 -0.207 0.000 1.300 72 G CA -0.501 44.624 45.100 0.041 0.000 0.888 72 G HN 0.840 nan 8.290 nan 0.000 0.541 73 A N -0.047 122.408 122.820 -0.609 0.000 3.063 73 A HA 0.653 4.973 4.320 -0.000 0.000 0.263 73 A C -0.647 176.321 177.584 -1.026 0.000 1.736 73 A CA -0.031 51.622 52.037 -0.641 0.000 1.408 73 A CB -1.120 17.586 19.000 -0.490 0.000 1.108 73 A HN 0.845 nan 8.150 nan 0.000 0.621 74 F N 0.409 120.278 119.950 -0.134 0.000 2.564 74 F HA 0.239 4.765 4.527 -0.002 0.000 0.361 74 F C 0.674 176.361 175.800 -0.187 0.000 1.161 74 F CA -0.612 57.247 58.000 -0.235 0.000 1.198 74 F CB 0.891 39.634 39.000 -0.428 0.000 1.424 74 F HN 0.108 nan 8.300 nan 0.000 0.517 75 T N 1.311 115.822 114.554 -0.071 0.000 2.902 75 T HA 0.375 4.725 4.350 -0.000 0.000 0.301 75 T C 1.163 175.833 174.700 -0.050 0.000 1.012 75 T CA 1.404 63.468 62.100 -0.059 0.000 1.151 75 T CB 0.661 69.489 68.868 -0.066 0.000 0.946 75 T HN 0.991 nan 8.240 nan 0.000 0.542 76 G N 2.826 111.598 108.800 -0.047 0.000 2.217 76 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.246 76 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.246 76 G C 0.003 174.867 174.900 -0.060 0.000 0.990 76 G CA -0.343 44.723 45.100 -0.056 0.000 0.627 76 G HN 0.623 nan 8.290 nan 0.000 0.522 77 E N 0.617 120.784 120.200 -0.054 0.000 2.248 77 E HA 0.674 5.024 4.350 -0.000 0.000 0.272 77 E C 0.741 177.346 176.600 0.008 0.000 1.008 77 E CA -0.381 55.993 56.400 -0.043 0.000 0.856 77 E CB 1.902 31.527 29.700 -0.124 0.000 1.120 77 E HN 0.811 nan 8.360 nan 0.000 0.397 78 I N -2.063 118.527 120.570 0.033 0.000 2.846 78 I HA 0.590 4.760 4.170 -0.000 0.000 0.307 78 I C -0.051 176.118 176.117 0.087 0.000 1.053 78 I CA -0.859 60.470 61.300 0.048 0.000 1.050 78 I CB 2.162 40.179 38.000 0.028 0.000 1.239 78 I HN 0.380 nan 8.210 nan 0.000 0.439 79 S N 2.321 118.075 115.700 0.089 0.000 2.664 79 S HA 0.628 5.098 4.470 -0.000 0.000 0.304 79 S C -2.201 172.441 174.600 0.069 0.000 1.099 79 S CA -1.422 56.849 58.200 0.118 0.000 1.003 79 S CB 1.715 65.004 63.200 0.149 0.000 1.092 79 S HN 0.555 nan 8.310 nan 0.000 0.525 80 P HA -0.104 nan 4.420 nan 0.000 0.216 80 P C 1.567 178.846 177.300 -0.035 0.000 1.150 80 P CA 2.137 65.210 63.100 -0.044 0.000 0.843 80 P CB -0.230 31.363 31.700 -0.179 0.000 0.787 81 A N -0.976 121.844 122.820 0.000 0.000 1.908 81 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 81 A C 2.167 179.757 177.584 0.009 0.000 1.181 81 A CA 2.107 54.146 52.037 0.004 0.000 0.627 81 A CB -1.437 17.584 19.000 0.035 0.000 0.818 81 A HN 0.134 nan 8.150 nan 0.000 0.445 82 M N -0.862 118.752 119.600 0.024 0.000 2.175 82 M HA -0.049 4.430 4.480 -0.000 0.000 0.264 82 M C 2.070 178.379 176.300 0.015 0.000 1.063 82 M CA 1.343 56.656 55.300 0.022 0.000 1.119 82 M CB -0.512 32.105 32.600 0.030 0.000 1.377 82 M HN 0.374 nan 8.290 nan 0.000 0.415 83 I N 0.269 120.845 120.570 0.011 0.000 2.179 83 I HA -0.300 3.870 4.170 -0.000 0.000 0.242 83 I C 2.445 178.561 176.117 -0.003 0.000 1.088 83 I CA 1.426 62.731 61.300 0.007 0.000 1.357 83 I CB -0.418 37.584 38.000 0.003 0.000 1.051 83 I HN 0.262 nan 8.210 nan 0.000 0.409 84 K N 0.287 120.675 120.400 -0.020 0.000 2.097 84 K HA -0.256 4.064 4.320 -0.000 0.000 0.206 84 K C 1.762 178.354 176.600 -0.012 0.000 1.049 84 K CA 1.937 58.207 56.287 -0.028 0.000 0.933 84 K CB -0.316 32.158 32.500 -0.043 0.000 0.717 84 K HN 0.258 nan 8.250 nan 0.000 0.442 85 D N 1.047 121.445 120.400 -0.003 0.000 2.123 85 D HA -0.176 4.464 4.640 -0.000 0.000 0.196 85 D C 1.587 177.894 176.300 0.011 0.000 0.992 85 D CA 0.993 54.995 54.000 0.005 0.000 0.833 85 D CB 0.025 40.831 40.800 0.010 0.000 0.954 85 D HN -0.004 nan 8.370 nan 0.000 0.455 86 I N -0.451 120.130 120.570 0.017 0.000 2.830 86 I HA 0.116 4.286 4.170 -0.000 0.000 0.263 86 I C 1.888 178.019 176.117 0.025 0.000 1.230 86 I CA 1.214 62.530 61.300 0.028 0.000 1.480 86 I CB -0.148 37.874 38.000 0.037 0.000 1.095 86 I HN 0.354 nan 8.210 nan 0.000 0.455 87 G N -0.218 108.590 108.800 0.014 0.000 2.141 87 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.231 87 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.231 87 G C 0.538 175.449 174.900 0.017 0.000 0.984 87 G CA 0.027 45.133 45.100 0.011 0.000 0.660 87 G HN 0.698 nan 8.290 nan 0.000 0.525 88 A N -0.334 122.499 122.820 0.021 0.000 2.332 88 A HA 0.899 5.219 4.320 -0.000 0.000 0.258 88 A C 1.249 178.842 177.584 0.016 0.000 1.087 88 A CA 0.720 52.780 52.037 0.039 0.000 0.802 88 A CB 1.110 20.138 19.000 0.047 0.000 1.042 88 A HN 1.771 nan 8.150 nan 0.000 0.489 89 A N -0.246 122.601 122.820 0.044 0.000 2.508 89 A HA 0.492 4.812 4.320 -0.000 0.000 0.250 89 A C -0.283 177.097 177.584 -0.339 0.000 1.208 89 A CA -0.133 51.825 52.037 -0.132 0.000 0.960 89 A CB 0.165 19.082 19.000 -0.139 0.000 1.099 89 A HN 0.744 nan 8.150 nan 0.000 0.542 90 W N -2.639 118.653 121.300 -0.014 0.000 3.029 90 W HA 0.615 5.276 4.660 0.002 0.000 0.339 90 W C -0.791 175.711 176.519 -0.028 0.000 1.198 90 W CA -0.704 56.634 57.345 -0.011 0.000 1.148 90 W CB 1.739 31.216 29.460 0.028 0.000 1.451 90 W HN 0.025 nan 8.180 nan 0.000 0.564 91 V N 3.076 123.127 119.914 0.229 0.000 2.888 91 V HA 0.585 4.705 4.120 -0.000 0.000 0.309 91 V C -1.129 175.028 176.094 0.104 0.000 1.114 91 V CA -1.116 61.253 62.300 0.114 0.000 0.940 91 V CB 1.821 33.668 31.823 0.041 0.000 1.021 91 V HN 0.483 nan 8.190 nan 0.000 0.426 92 I N 6.686 127.287 120.570 0.051 0.000 2.342 92 I HA 0.433 4.603 4.170 -0.000 0.000 0.291 92 I C -0.515 175.606 176.117 0.005 0.000 1.010 92 I CA -0.191 61.122 61.300 0.022 0.000 1.308 92 I CB 1.162 39.160 38.000 -0.003 0.000 1.400 92 I HN 0.397 nan 8.210 nan 0.000 0.488 93 L N 5.004 126.223 121.223 -0.006 0.000 2.370 93 L HA 0.569 4.909 4.340 -0.000 0.000 0.266 93 L C 0.887 177.738 176.870 -0.032 0.000 1.002 93 L CA -0.565 54.263 54.840 -0.022 0.000 0.818 93 L CB 1.914 43.954 42.059 -0.032 0.000 1.325 93 L HN 0.851 nan 8.230 nan 0.000 0.418 94 G N 1.198 109.977 108.800 -0.036 0.000 2.148 94 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.254 94 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.254 94 G C 0.309 175.181 174.900 -0.047 0.000 0.981 94 G CA 0.330 45.403 45.100 -0.046 0.000 0.670 94 G HN 0.795 nan 8.290 nan 0.000 0.528 95 N N 1.065 119.745 118.700 -0.033 0.000 2.353 95 N HA 0.074 4.814 4.740 -0.000 0.000 0.248 95 N C -0.190 175.300 175.510 -0.032 0.000 1.240 95 N CA -0.181 52.852 53.050 -0.029 0.000 0.862 95 N CB 1.255 39.736 38.487 -0.010 0.000 1.086 95 N HN 0.154 nan 8.380 nan 0.000 0.453 96 P HA -0.117 nan 4.420 nan 0.000 0.218 96 P C 0.509 177.826 177.300 0.029 0.000 1.149 96 P CA 1.479 64.592 63.100 0.022 0.000 0.817 96 P CB 0.314 32.072 31.700 0.097 0.000 0.785 97 E N -0.307 119.922 120.200 0.048 0.000 2.072 97 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 97 E C 2.296 178.972 176.600 0.127 0.000 0.985 97 E CA 0.968 57.413 56.400 0.073 0.000 0.801 97 E CB -0.338 29.439 29.700 0.129 0.000 0.750 97 E HN 0.052 nan 8.360 nan 0.000 0.452 98 R N 0.661 121.249 120.500 0.146 0.000 2.096 98 R HA -0.042 4.298 4.340 -0.000 0.000 0.235 98 R C 2.133 178.450 176.300 0.029 0.000 1.127 98 R CA 1.204 57.407 56.100 0.173 0.000 0.968 98 R CB -0.440 29.904 30.300 0.072 0.000 0.861 98 R HN 0.237 nan 8.270 nan 0.000 0.440 99 R N -0.744 119.660 120.500 -0.160 0.000 2.062 99 R HA -0.026 4.314 4.340 -0.000 0.000 0.226 99 R C 1.735 177.783 176.300 -0.420 0.000 1.125 99 R CA 1.403 57.279 56.100 -0.374 0.000 0.966 99 R CB -0.237 29.637 30.300 -0.709 0.000 0.861 99 R HN 0.465 nan 8.270 nan 0.000 0.433 100 H N -1.115 117.947 119.070 -0.012 0.000 2.654 100 H HA 0.141 4.697 4.556 0.000 0.000 0.264 100 H C 1.634 176.897 175.328 -0.107 0.000 0.954 100 H CA 0.060 56.082 56.048 -0.043 0.000 1.199 100 H CB 0.764 30.504 29.762 -0.037 0.000 1.446 100 H HN -0.088 nan 8.280 nan 0.000 0.516 101 V N -0.555 119.276 119.914 -0.137 0.000 2.581 101 V HA -0.053 4.067 4.120 -0.000 0.000 0.240 101 V C 0.858 176.607 176.094 -0.576 0.000 1.054 101 V CA 1.109 63.159 62.300 -0.418 0.000 1.076 101 V CB -0.066 31.357 31.823 -0.668 0.000 0.748 101 V HN 0.251 nan 8.190 nan 0.000 0.474 102 F N 0.996 120.944 119.950 -0.005 0.000 2.727 102 F HA 0.484 5.010 4.527 -0.000 0.000 0.302 102 F C 1.813 177.607 175.800 -0.011 0.000 1.097 102 F CA 0.421 58.418 58.000 -0.005 0.000 1.330 102 F CB -0.319 38.677 39.000 -0.007 0.000 1.084 102 F HN 0.270 nan 8.300 nan 0.000 0.578 103 G N 0.851 109.689 108.800 0.062 0.000 2.176 103 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.252 103 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.252 103 G C 0.068 174.988 174.900 0.035 0.000 1.024 103 G CA -0.212 44.910 45.100 0.037 0.000 0.755 103 G HN 0.406 nan 8.290 nan 0.000 0.507 104 E N 1.188 121.405 120.200 0.027 0.000 2.299 104 E HA 0.383 4.733 4.350 -0.000 0.000 0.272 104 E C 1.046 177.630 176.600 -0.026 0.000 1.043 104 E CA 0.420 56.825 56.400 0.008 0.000 0.895 104 E CB 0.653 30.357 29.700 0.006 0.000 1.011 104 E HN 0.562 nan 8.360 nan 0.000 0.432 105 S N 2.525 118.216 115.700 -0.014 0.000 2.632 105 S HA 0.107 4.577 4.470 -0.000 0.000 0.267 105 S C 0.732 175.316 174.600 -0.027 0.000 1.276 105 S CA -0.838 57.352 58.200 -0.017 0.000 0.998 105 S CB 1.264 64.462 63.200 -0.004 0.000 0.953 105 S HN 0.414 nan 8.310 nan 0.000 0.547 106 D N 1.187 121.574 120.400 -0.020 0.000 2.149 106 D HA -0.157 4.483 4.640 -0.000 0.000 0.198 106 D C 2.039 178.323 176.300 -0.026 0.000 0.990 106 D CA 1.790 55.777 54.000 -0.022 0.000 0.839 106 D CB -0.211 40.584 40.800 -0.009 0.000 0.948 106 D HN 0.916 nan 8.370 nan 0.000 0.460 107 E N 0.667 120.855 120.200 -0.020 0.000 2.106 107 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 107 E C 2.303 178.873 176.600 -0.049 0.000 0.984 107 E CA 0.572 56.956 56.400 -0.027 0.000 0.806 107 E CB -0.494 29.196 29.700 -0.017 0.000 0.750 107 E HN 0.178 nan 8.360 nan 0.000 0.458 108 L N 1.386 122.578 121.223 -0.052 0.000 2.027 108 L HA -0.052 4.288 4.340 -0.000 0.000 0.206 108 L C 2.344 179.156 176.870 -0.097 0.000 1.074 108 L CA 1.432 56.222 54.840 -0.083 0.000 0.745 108 L CB -0.314 41.709 42.059 -0.060 0.000 0.898 108 L HN 0.126 nan 8.230 nan 0.000 0.433 109 I N -0.237 120.291 120.570 -0.071 0.000 2.208 109 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 109 I C 2.473 178.544 176.117 -0.076 0.000 1.097 109 I CA 1.428 62.686 61.300 -0.070 0.000 1.363 109 I CB -1.054 36.913 38.000 -0.056 0.000 1.051 109 I HN 0.443 nan 8.210 nan 0.000 0.413 110 G N -0.162 108.598 108.800 -0.066 0.000 2.440 110 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.218 110 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.218 110 G C 1.564 176.417 174.900 -0.078 0.000 1.154 110 G CA 0.555 45.616 45.100 -0.065 0.000 0.767 110 G HN 0.405 nan 8.290 nan 0.000 0.552 111 Q N 0.039 119.783 119.800 -0.093 0.000 2.084 111 Q HA -0.042 4.298 4.340 -0.000 0.000 0.202 111 Q C 2.612 178.540 176.000 -0.121 0.000 0.978 111 Q CA 1.326 57.060 55.803 -0.115 0.000 0.844 111 Q CB -0.101 28.543 28.738 -0.155 0.000 0.898 111 Q HN 0.426 nan 8.270 nan 0.000 0.426 112 K N -0.072 120.245 120.400 -0.138 0.000 2.057 112 K HA -0.097 4.223 4.320 -0.000 0.000 0.206 112 K C 2.098 178.653 176.600 -0.074 0.000 1.050 112 K CA 1.198 57.415 56.287 -0.117 0.000 0.935 112 K CB -0.076 32.351 32.500 -0.122 0.000 0.715 112 K HN 0.008 nan 8.250 nan 0.000 0.439 113 V N 1.655 121.517 119.914 -0.087 0.000 2.287 113 V HA -0.305 3.815 4.120 -0.000 0.000 0.248 113 V C 2.396 178.423 176.094 -0.110 0.000 1.053 113 V CA 2.170 64.408 62.300 -0.104 0.000 1.027 113 V CB -0.779 30.970 31.823 -0.122 0.000 0.646 113 V HN 0.381 nan 8.190 nan 0.000 0.447 114 A N -0.771 121.996 122.820 -0.089 0.000 1.902 114 A HA -0.301 4.018 4.320 -0.000 0.000 0.217 114 A C 2.136 179.696 177.584 -0.040 0.000 1.181 114 A CA 2.363 54.355 52.037 -0.075 0.000 0.623 114 A CB -0.795 18.172 19.000 -0.056 0.000 0.818 114 A HN 0.716 nan 8.150 nan 0.000 0.443 115 H N -0.208 118.789 119.070 -0.122 0.000 2.363 115 H HA 0.166 4.720 4.556 -0.002 0.000 0.301 115 H C 2.199 177.466 175.328 -0.102 0.000 1.074 115 H CA 1.541 57.522 56.048 -0.111 0.000 1.354 115 H CB -0.313 29.369 29.762 -0.133 0.000 1.397 115 H HN 0.372 nan 8.280 nan 0.000 0.516 116 A N 0.430 123.127 122.820 -0.204 0.000 1.902 116 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 116 A C 2.519 179.965 177.584 -0.231 0.000 1.181 116 A CA 1.445 53.344 52.037 -0.231 0.000 0.623 116 A CB -0.805 18.117 19.000 -0.131 0.000 0.818 116 A HN 0.455 nan 8.150 nan 0.000 0.443 117 L N -0.965 120.141 121.223 -0.195 0.000 2.109 117 L HA -0.125 4.215 4.340 -0.000 0.000 0.207 117 L C 3.060 179.822 176.870 -0.180 0.000 1.086 117 L CA 0.874 55.600 54.840 -0.189 0.000 0.760 117 L CB -0.504 41.444 42.059 -0.187 0.000 0.910 117 L HN 0.430 nan 8.230 nan 0.000 0.437 118 A N -0.417 122.299 122.820 -0.173 0.000 1.972 118 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 118 A C 1.968 179.449 177.584 -0.171 0.000 1.169 118 A CA 1.309 53.262 52.037 -0.141 0.000 0.635 118 A CB -0.270 18.677 19.000 -0.089 0.000 0.810 118 A HN 0.347 nan 8.150 nan 0.000 0.446 119 E N -1.054 118.989 120.200 -0.262 0.000 2.494 119 E HA 0.161 4.511 4.350 -0.000 0.000 0.193 119 E C 1.174 177.668 176.600 -0.177 0.000 1.074 119 E CA 0.615 56.877 56.400 -0.230 0.000 0.867 119 E CB -0.285 29.219 29.700 -0.326 0.000 0.924 119 E HN 0.796 nan 8.360 nan 0.000 0.502 120 G N 1.334 110.030 108.800 -0.174 0.000 2.143 120 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.249 120 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.249 120 G C 0.316 175.093 174.900 -0.205 0.000 0.981 120 G CA 0.171 45.171 45.100 -0.166 0.000 0.665 120 G HN 0.229 nan 8.290 nan 0.000 0.528 121 L N 0.577 121.667 121.223 -0.220 0.000 2.418 121 L HA 0.598 4.938 4.340 -0.000 0.000 0.265 121 L C 1.450 178.114 176.870 -0.343 0.000 1.143 121 L CA -0.174 54.509 54.840 -0.261 0.000 0.809 121 L CB 0.808 42.754 42.059 -0.189 0.000 1.124 121 L HN 0.199 nan 8.230 nan 0.000 0.456 122 G N 1.003 109.461 108.800 -0.569 0.000 2.476 122 G HA2 0.489 4.449 3.960 -0.000 0.000 0.269 122 G HA3 0.489 4.449 3.960 -0.000 0.000 0.269 122 G C -0.878 173.926 174.900 -0.160 0.000 1.195 122 G CA -0.297 44.372 45.100 -0.718 0.000 0.843 122 G HN 0.309 nan 8.290 nan 0.000 0.545 123 V N 2.272 122.219 119.914 0.056 0.000 2.540 123 V HA 0.365 4.485 4.120 -0.000 0.000 0.302 123 V C -0.196 176.024 176.094 0.211 0.000 1.035 123 V CA -0.557 61.819 62.300 0.127 0.000 0.873 123 V CB 1.796 33.597 31.823 -0.037 0.000 0.992 123 V HN 0.623 nan 8.190 nan 0.000 0.428 124 I N 4.461 125.126 120.570 0.158 0.000 2.337 124 I HA 0.576 4.746 4.170 -0.000 0.000 0.285 124 I C 0.452 176.560 176.117 -0.015 0.000 1.041 124 I CA -0.285 61.020 61.300 0.008 0.000 1.199 124 I CB 1.358 39.333 38.000 -0.041 0.000 1.370 124 I HN 0.670 nan 8.210 nan 0.000 0.470 125 A N 6.344 129.143 122.820 -0.035 0.000 2.249 125 A HA 0.537 4.857 4.320 -0.000 0.000 0.314 125 A C -0.308 177.251 177.584 -0.042 0.000 1.290 125 A CA -0.379 51.635 52.037 -0.040 0.000 0.893 125 A CB 0.311 19.282 19.000 -0.048 0.000 1.165 125 A HN 0.768 nan 8.150 nan 0.000 0.530 126 C N 3.453 122.727 119.300 -0.044 0.000 2.401 126 C HA 0.744 5.204 4.460 -0.000 0.000 0.365 126 C C 0.441 175.411 174.990 -0.033 0.000 1.250 126 C CA -0.412 58.577 59.018 -0.048 0.000 2.131 126 C CB -0.782 26.924 27.740 -0.057 0.000 2.445 126 C HN 0.758 nan 8.230 nan 0.000 0.550 127 I N 0.272 120.833 120.570 -0.014 0.000 3.095 127 I HA 1.006 5.176 4.170 -0.000 0.000 0.310 127 I C -0.272 175.877 176.117 0.055 0.000 1.196 127 I CA -0.507 60.808 61.300 0.025 0.000 0.985 127 I CB 2.270 40.292 38.000 0.036 0.000 1.250 127 I HN 0.827 nan 8.210 nan 0.000 0.446 128 G N 2.446 111.302 108.800 0.092 0.000 2.376 128 G HA2 0.357 4.317 3.960 -0.000 0.000 0.302 128 G HA3 0.357 4.317 3.960 -0.000 0.000 0.302 128 G C -1.855 173.114 174.900 0.114 0.000 1.586 128 G CA -0.639 44.518 45.100 0.096 0.000 0.907 128 G HN 0.991 nan 8.290 nan 0.000 0.655 129 E N 1.128 121.427 120.200 0.165 0.000 2.250 129 E HA 0.593 4.943 4.350 -0.000 0.000 0.269 129 E C -0.321 176.366 176.600 0.146 0.000 1.018 129 E CA -0.506 55.983 56.400 0.149 0.000 0.873 129 E CB 1.819 31.630 29.700 0.185 0.000 1.134 129 E HN 0.425 nan 8.360 nan 0.000 0.403 130 K N 0.629 121.084 120.400 0.093 0.000 2.098 130 K HA 0.171 4.491 4.320 -0.000 0.000 0.244 130 K C 1.022 177.745 176.600 0.205 0.000 1.014 130 K CA -0.607 55.740 56.287 0.100 0.000 0.917 130 K CB 0.665 33.135 32.500 -0.050 0.000 1.072 130 K HN 0.315 nan 8.250 nan 0.000 0.477 131 L N 1.909 123.247 121.223 0.192 0.000 2.046 131 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 131 L C 1.338 178.193 176.870 -0.024 0.000 1.077 131 L CA 2.149 57.009 54.840 0.034 0.000 0.747 131 L CB -0.601 41.449 42.059 -0.015 0.000 0.896 131 L HN 0.845 nan 8.230 nan 0.000 0.432 132 D N -1.542 118.854 120.400 -0.006 0.000 2.149 132 D HA -0.254 4.386 4.640 -0.000 0.000 0.198 132 D C 1.696 177.991 176.300 -0.008 0.000 0.990 132 D CA 1.713 55.703 54.000 -0.016 0.000 0.839 132 D CB -0.418 40.375 40.800 -0.012 0.000 0.948 132 D HN 0.534 nan 8.370 nan 0.000 0.460 133 E N -0.062 120.145 120.200 0.013 0.000 2.072 133 E HA -0.108 4.242 4.350 -0.000 0.000 0.190 133 E C 2.185 178.796 176.600 0.019 0.000 0.982 133 E CA 0.467 56.879 56.400 0.020 0.000 0.803 133 E CB -0.098 29.625 29.700 0.038 0.000 0.755 133 E HN 0.240 nan 8.360 nan 0.000 0.453 134 R N 1.498 122.017 120.500 0.031 0.000 2.083 134 R HA -0.178 4.161 4.340 -0.000 0.000 0.237 134 R C 1.914 178.186 176.300 -0.046 0.000 1.137 134 R CA 1.654 57.758 56.100 0.007 0.000 0.951 134 R CB 0.014 30.295 30.300 -0.031 0.000 0.851 134 R HN 0.139 nan 8.270 nan 0.000 0.434 135 E N -0.483 119.673 120.200 -0.074 0.000 2.268 135 E HA -0.133 4.217 4.350 -0.000 0.000 0.195 135 E C 1.533 178.108 176.600 -0.043 0.000 0.995 135 E CA 0.881 57.238 56.400 -0.073 0.000 0.836 135 E CB 0.057 29.706 29.700 -0.084 0.000 0.763 135 E HN 0.479 nan 8.360 nan 0.000 0.491 136 A N 0.266 123.069 122.820 -0.028 0.000 2.208 136 A HA 0.229 4.549 4.320 -0.000 0.000 0.209 136 A C 1.680 179.256 177.584 -0.014 0.000 1.161 136 A CA 0.804 52.831 52.037 -0.017 0.000 0.782 136 A CB -0.150 18.844 19.000 -0.010 0.000 0.816 136 A HN 0.310 nan 8.150 nan 0.000 0.477 137 G N -0.148 108.642 108.800 -0.017 0.000 2.132 137 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.234 137 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.234 137 G C 0.508 175.398 174.900 -0.016 0.000 0.989 137 G CA 0.370 45.461 45.100 -0.015 0.000 0.676 137 G HN 1.324 nan 8.290 nan 0.000 0.522 138 I N -2.975 117.587 120.570 -0.014 0.000 3.856 138 I HA 0.363 4.533 4.170 -0.000 0.000 0.330 138 I C 1.575 177.668 176.117 -0.040 0.000 1.546 138 I CA 0.372 61.658 61.300 -0.023 0.000 1.132 138 I CB -0.095 37.900 38.000 -0.007 0.000 1.157 138 I HN -0.100 nan 8.210 nan 0.000 0.440 139 T N 1.228 115.762 114.554 -0.033 0.000 2.624 139 T HA -0.227 4.123 4.350 -0.000 0.000 0.268 139 T C 1.604 176.199 174.700 -0.175 0.000 1.041 139 T CA 2.469 64.547 62.100 -0.036 0.000 1.159 139 T CB -0.185 68.690 68.868 0.012 0.000 0.863 139 T HN 0.553 nan 8.240 nan 0.000 0.434 140 E N 0.534 120.563 120.200 -0.285 0.000 2.033 140 E HA -0.200 4.150 4.350 -0.000 0.000 0.199 140 E C 2.377 178.579 176.600 -0.663 0.000 1.011 140 E CA 1.263 57.270 56.400 -0.656 0.000 0.815 140 E CB -0.129 29.256 29.700 -0.525 0.000 0.755 140 E HN 0.365 nan 8.360 nan 0.000 0.451 141 K N 0.618 120.863 120.400 -0.259 0.000 2.020 141 K HA -0.196 4.124 4.320 -0.000 0.000 0.212 141 K C 2.090 178.658 176.600 -0.053 0.000 1.050 141 K CA 1.687 57.930 56.287 -0.073 0.000 0.929 141 K CB -0.158 32.337 32.500 -0.008 0.000 0.714 141 K HN 0.023 nan 8.250 nan 0.000 0.443 142 V N 1.382 121.257 119.914 -0.064 0.000 2.295 142 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 142 V C 2.397 178.467 176.094 -0.041 0.000 1.049 142 V CA 1.851 64.138 62.300 -0.021 0.000 1.024 142 V CB -0.329 31.499 31.823 0.010 0.000 0.648 142 V HN 0.435 nan 8.190 nan 0.000 0.447 143 V N -3.459 116.387 119.914 -0.113 0.000 2.809 143 V HA -0.074 4.046 4.120 -0.000 0.000 0.256 143 V C 2.237 178.288 176.094 -0.071 0.000 1.080 143 V CA 1.430 63.678 62.300 -0.088 0.000 1.102 143 V CB -0.959 30.795 31.823 -0.116 0.000 0.705 143 V HN 0.338 nan 8.190 nan 0.000 0.475 144 F N 1.329 121.148 119.950 -0.218 0.000 2.293 144 F HA 0.174 4.701 4.527 0.000 0.000 0.297 144 F C 2.504 178.122 175.800 -0.304 0.000 1.089 144 F CA 0.950 58.702 58.000 -0.414 0.000 1.377 144 F CB -0.736 38.162 39.000 -0.171 0.000 1.051 144 F HN 0.323 nan 8.300 nan 0.000 0.511 145 E N 0.327 120.559 120.200 0.054 0.000 2.047 145 E HA -0.214 4.136 4.350 -0.000 0.000 0.191 145 E C 1.971 178.558 176.600 -0.022 0.000 0.987 145 E CA 1.245 57.666 56.400 0.036 0.000 0.799 145 E CB -0.036 29.695 29.700 0.051 0.000 0.752 145 E HN 0.460 nan 8.360 nan 0.000 0.449 146 Q N -0.337 119.441 119.800 -0.037 0.000 2.124 146 Q HA -0.108 4.232 4.340 -0.000 0.000 0.202 146 Q C 2.184 178.123 176.000 -0.102 0.000 0.977 146 Q CA 1.859 57.634 55.803 -0.047 0.000 0.850 146 Q CB 0.004 28.728 28.738 -0.024 0.000 0.901 146 Q HN 0.258 nan 8.270 nan 0.000 0.429 147 T N 1.003 115.433 114.554 -0.208 0.000 2.821 147 T HA -0.124 4.226 4.350 -0.000 0.000 0.267 147 T C 1.679 176.161 174.700 -0.363 0.000 1.046 147 T CA 1.084 62.983 62.100 -0.336 0.000 1.139 147 T CB -0.056 68.440 68.868 -0.621 0.000 0.871 147 T HN 0.214 nan 8.240 nan 0.000 0.454 148 K N 1.050 121.246 120.400 -0.341 0.000 2.097 148 K HA 0.031 4.351 4.320 -0.000 0.000 0.205 148 K C 2.412 179.044 176.600 0.054 0.000 1.050 148 K CA 1.058 57.339 56.287 -0.011 0.000 0.938 148 K CB -0.230 32.376 32.500 0.177 0.000 0.718 148 K HN 0.278 nan 8.250 nan 0.000 0.442 149 A N 0.910 123.732 122.820 0.003 0.000 2.015 149 A HA -0.069 4.251 4.320 -0.000 0.000 0.219 149 A C 1.949 179.530 177.584 -0.006 0.000 1.163 149 A CA 1.025 53.067 52.037 0.008 0.000 0.646 149 A CB -0.329 18.667 19.000 -0.006 0.000 0.806 149 A HN 0.306 nan 8.150 nan 0.000 0.448 150 I N -0.692 119.865 120.570 -0.022 0.000 2.277 150 I HA -0.153 4.017 4.170 -0.000 0.000 0.243 150 I C 2.911 179.017 176.117 -0.019 0.000 1.094 150 I CA 0.914 62.190 61.300 -0.041 0.000 1.393 150 I CB -0.265 37.705 38.000 -0.050 0.000 1.078 150 I HN 0.311 nan 8.210 nan 0.000 0.417 151 A N 0.144 123.028 122.820 0.106 0.000 1.972 151 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 151 A C 1.733 179.449 177.584 0.219 0.000 1.169 151 A CA 1.763 53.978 52.037 0.297 0.000 0.635 151 A CB -0.522 18.840 19.000 0.603 0.000 0.810 151 A HN 0.322 nan 8.150 nan 0.000 0.446 152 D N 0.007 120.502 120.400 0.158 0.000 2.378 152 D HA -0.027 4.613 4.640 -0.000 0.000 0.227 152 D C 0.621 176.948 176.300 0.045 0.000 1.012 152 D CA 0.547 54.617 54.000 0.116 0.000 0.905 152 D CB -0.075 40.786 40.800 0.101 0.000 0.895 152 D HN 0.429 nan 8.370 nan 0.000 0.532 153 N N -0.342 118.355 118.700 -0.006 0.000 2.197 153 N HA 0.063 4.803 4.740 -0.000 0.000 0.228 153 N C -0.770 174.663 175.510 -0.129 0.000 1.212 153 N CA 0.028 53.043 53.050 -0.057 0.000 0.883 153 N CB 2.267 40.715 38.487 -0.064 0.000 1.107 153 N HN -0.078 nan 8.380 nan 0.000 0.519 154 V N 1.334 121.141 119.914 -0.178 0.000 2.384 154 V HA 0.274 4.394 4.120 -0.000 0.000 0.287 154 V C 0.939 176.892 176.094 -0.234 0.000 1.020 154 V CA -0.417 61.656 62.300 -0.378 0.000 0.850 154 V CB 2.439 33.710 31.823 -0.919 0.000 0.987 154 V HN -0.027 nan 8.190 nan 0.000 0.436 155 K N 1.766 122.050 120.400 -0.193 0.000 2.244 155 K HA 0.150 4.470 4.320 -0.000 0.000 0.200 155 K C -0.023 176.544 176.600 -0.056 0.000 1.052 155 K CA 0.340 56.581 56.287 -0.077 0.000 0.980 155 K CB 0.424 32.891 32.500 -0.055 0.000 0.838 155 K HN 0.660 nan 8.250 nan 0.000 0.481 156 D N -1.012 119.304 120.400 -0.140 0.000 2.469 156 D HA 0.112 4.752 4.640 -0.000 0.000 0.251 156 D C -0.382 175.839 176.300 -0.131 0.000 1.173 156 D CA -0.562 53.401 54.000 -0.062 0.000 0.882 156 D CB 0.492 41.258 40.800 -0.056 0.000 1.129 156 D HN -0.032 nan 8.370 nan 0.000 0.549 157 W N 2.170 123.465 121.300 -0.008 0.000 2.800 157 W HA -0.018 4.642 4.660 0.000 0.000 0.249 157 W C 2.331 178.847 176.519 -0.005 0.000 1.294 157 W CA 0.586 57.929 57.345 -0.002 0.000 1.402 157 W CB 0.204 29.670 29.460 0.010 0.000 1.126 157 W HN 0.504 nan 8.180 nan 0.000 0.652 158 S N -0.378 115.412 115.700 0.151 0.000 2.474 158 S HA -0.090 4.380 4.470 -0.000 0.000 0.235 158 S C 1.473 176.107 174.600 0.056 0.000 0.997 158 S CA 0.793 59.056 58.200 0.104 0.000 0.949 158 S CB -0.145 63.091 63.200 0.060 0.000 0.766 158 S HN 0.074 nan 8.310 nan 0.000 0.517 159 K N 1.090 121.482 120.400 -0.013 0.000 2.373 159 K HA 0.400 4.720 4.320 -0.000 0.000 0.202 159 K C -0.424 176.160 176.600 -0.027 0.000 1.025 159 K CA -0.006 56.221 56.287 -0.100 0.000 1.115 159 K CB 0.858 33.232 32.500 -0.209 0.000 0.858 159 K HN 0.296 nan 8.250 nan 0.000 0.525 160 V N 1.401 121.344 119.914 0.048 0.000 2.513 160 V HA 0.373 4.493 4.120 -0.000 0.000 0.299 160 V C -0.188 175.974 176.094 0.113 0.000 1.035 160 V CA -0.924 61.409 62.300 0.055 0.000 0.889 160 V CB 2.319 34.081 31.823 -0.102 0.000 0.988 160 V HN -0.233 nan 8.190 nan 0.000 0.440 161 V N 5.689 125.618 119.914 0.025 0.000 2.531 161 V HA 0.455 4.575 4.120 -0.000 0.000 0.301 161 V C -0.286 175.749 176.094 -0.098 0.000 1.034 161 V CA -0.520 61.688 62.300 -0.154 0.000 0.865 161 V CB 1.868 33.332 31.823 -0.598 0.000 0.995 161 V HN 0.638 nan 8.190 nan 0.000 0.424 162 L N 4.179 125.369 121.223 -0.054 0.000 2.326 162 L HA 0.760 5.100 4.340 -0.000 0.000 0.278 162 L C 0.392 177.208 176.870 -0.089 0.000 1.092 162 L CA -0.214 54.602 54.840 -0.039 0.000 0.810 162 L CB 1.426 43.482 42.059 -0.005 0.000 1.153 162 L HN 0.751 nan 8.230 nan 0.000 0.439 163 A N 3.559 126.338 122.820 -0.068 0.000 2.340 163 A HA 0.380 4.700 4.320 -0.000 0.000 0.297 163 A C -1.307 176.260 177.584 -0.029 0.000 1.195 163 A CA -0.413 51.585 52.037 -0.065 0.000 0.769 163 A CB 0.562 19.511 19.000 -0.086 0.000 1.163 163 A HN 0.566 nan 8.150 nan 0.000 0.472 164 Y N 2.194 122.418 120.300 -0.126 0.000 2.404 164 Y HA 0.478 5.027 4.550 -0.001 0.000 0.344 164 Y C -0.156 175.681 175.900 -0.105 0.000 0.995 164 Y CA -0.350 57.700 58.100 -0.084 0.000 1.201 164 Y CB 0.704 39.118 38.460 -0.077 0.000 1.151 164 Y HN 0.663 nan 8.280 nan 0.000 0.517 165 E N 9.016 128.800 120.200 -0.694 0.000 2.402 165 E HA 0.231 4.581 4.350 -0.000 0.000 0.244 165 E C -2.765 173.388 176.600 -0.744 0.000 0.945 165 E CA -2.349 53.605 56.400 -0.743 0.000 0.774 165 E CB 1.074 30.518 29.700 -0.427 0.000 1.296 165 E HN 0.470 nan 8.360 nan 0.000 0.414 166 P HA -0.061 nan 4.420 nan 0.000 0.264 166 P C 1.018 177.899 177.300 -0.699 0.000 1.193 166 P CA 0.026 62.667 63.100 -0.765 0.000 0.763 166 P CB 1.334 32.415 31.700 -1.032 0.000 0.810 167 V N 4.131 123.822 119.914 -0.372 0.000 2.407 167 V HA -0.187 3.933 4.120 -0.000 0.000 0.248 167 V C 2.233 178.237 176.094 -0.151 0.000 1.055 167 V CA 1.827 64.008 62.300 -0.199 0.000 1.049 167 V CB -1.404 30.358 31.823 -0.101 0.000 0.662 167 V HN 0.712 nan 8.190 nan 0.000 0.455 168 W N 0.663 121.941 121.300 -0.036 0.000 2.525 168 W HA 0.112 4.772 4.660 0.000 0.000 0.259 168 W C 1.752 178.271 176.519 -0.001 0.000 1.253 168 W CA 0.834 58.169 57.345 -0.017 0.000 1.262 168 W CB -0.725 28.733 29.460 -0.003 0.000 1.122 168 W HN 0.316 nan 8.180 nan 0.000 0.607 169 A N 0.681 123.252 122.820 -0.415 0.000 2.348 169 A HA 0.296 4.616 4.320 -0.000 0.000 0.224 169 A C 0.632 178.108 177.584 -0.180 0.000 1.227 169 A CA -0.198 51.660 52.037 -0.298 0.000 0.885 169 A CB -0.424 18.231 19.000 -0.575 0.000 0.933 169 A HN 0.164 nan 8.150 nan 0.000 0.506 170 I N 0.114 120.581 120.570 -0.172 0.000 2.325 170 I HA 0.427 4.597 4.170 -0.000 0.000 0.291 170 I C 1.468 177.555 176.117 -0.049 0.000 1.019 170 I CA 0.711 61.940 61.300 -0.119 0.000 1.302 170 I CB 1.061 38.985 38.000 -0.128 0.000 1.401 170 I HN 0.365 nan 8.210 nan 0.000 0.485 171 G N 3.837 112.617 108.800 -0.033 0.000 2.189 171 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.267 171 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.267 171 G C 0.888 175.794 174.900 0.009 0.000 0.975 171 G CA 0.913 46.008 45.100 -0.008 0.000 0.644 171 G HN 0.693 nan 8.290 nan 0.000 0.537 172 T N -2.741 111.826 114.554 0.021 0.000 3.044 172 T HA 0.441 4.791 4.350 -0.000 0.000 0.250 172 T C 2.439 177.172 174.700 0.056 0.000 1.081 172 T CA 1.544 63.673 62.100 0.048 0.000 1.040 172 T CB 0.411 69.329 68.868 0.083 0.000 0.962 172 T HN 2.128 nan 8.240 nan 0.000 0.506 173 G N 1.807 110.636 108.800 0.048 0.000 2.184 173 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.264 173 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.264 173 G C 0.201 175.154 174.900 0.088 0.000 0.975 173 G CA 0.369 45.502 45.100 0.055 0.000 0.642 173 G HN 0.676 nan 8.290 nan 0.000 0.536 174 K N 2.121 122.598 120.400 0.129 0.000 2.333 174 K HA 0.337 4.657 4.320 -0.000 0.000 0.241 174 K C 0.405 177.158 176.600 0.255 0.000 1.193 174 K CA 0.041 56.458 56.287 0.216 0.000 1.142 174 K CB -0.424 32.261 32.500 0.308 0.000 1.731 174 K HN 0.280 nan 8.250 nan 0.000 0.344 175 T N 1.398 116.059 114.554 0.179 0.000 2.946 175 T HA 0.057 4.407 4.350 -0.000 0.000 0.311 175 T C 0.477 175.323 174.700 0.243 0.000 1.063 175 T CA -0.314 61.895 62.100 0.182 0.000 1.139 175 T CB 1.081 70.029 68.868 0.133 0.000 0.994 175 T HN 0.502 nan 8.240 nan 0.000 0.547 176 A N 3.170 126.120 122.820 0.216 0.000 2.425 176 A HA 0.489 4.809 4.320 -0.000 0.000 0.242 176 A C 1.120 178.754 177.584 0.084 0.000 1.077 176 A CA -0.608 51.587 52.037 0.263 0.000 0.781 176 A CB -0.164 18.940 19.000 0.172 0.000 1.020 176 A HN 0.961 nan 8.150 nan 0.000 0.494 177 T N -0.242 114.380 114.554 0.112 0.000 2.813 177 T HA 0.332 4.682 4.350 -0.000 0.000 0.297 177 T C -1.816 172.869 174.700 -0.025 0.000 1.036 177 T CA -0.932 61.193 62.100 0.040 0.000 1.044 177 T CB 0.381 69.281 68.868 0.054 0.000 0.993 177 T HN 0.362 nan 8.240 nan 0.000 0.535 178 P HA -0.149 nan 4.420 nan 0.000 0.216 178 P C 1.596 178.876 177.300 -0.034 0.000 1.154 178 P CA 1.213 64.283 63.100 -0.049 0.000 0.865 178 P CB 0.004 31.697 31.700 -0.013 0.000 0.789 179 Q N -0.680 119.120 119.800 -0.000 0.000 2.084 179 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 179 Q C 2.349 178.367 176.000 0.030 0.000 0.978 179 Q CA 1.533 57.344 55.803 0.014 0.000 0.844 179 Q CB -0.866 27.885 28.738 0.021 0.000 0.898 179 Q HN 0.399 nan 8.270 nan 0.000 0.426 180 Q N -0.383 119.450 119.800 0.055 0.000 2.050 180 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 180 Q C 2.074 178.142 176.000 0.114 0.000 0.980 180 Q CA 1.327 57.197 55.803 0.112 0.000 0.840 180 Q CB -0.267 28.591 28.738 0.200 0.000 0.898 180 Q HN 0.441 nan 8.270 nan 0.000 0.424 181 A N 0.894 123.734 122.820 0.034 0.000 1.851 181 A HA -0.305 4.015 4.320 -0.000 0.000 0.216 181 A C 2.050 179.611 177.584 -0.039 0.000 1.195 181 A CA 1.882 53.913 52.037 -0.010 0.000 0.622 181 A CB -0.862 17.927 19.000 -0.353 0.000 0.831 181 A HN 0.320 nan 8.150 nan 0.000 0.444 182 Q N 0.141 119.885 119.800 -0.095 0.000 2.152 182 Q HA -0.243 4.097 4.340 -0.000 0.000 0.206 182 Q C 1.909 177.931 176.000 0.036 0.000 0.985 182 Q CA 2.508 58.283 55.803 -0.045 0.000 0.863 182 Q CB -0.444 28.283 28.738 -0.019 0.000 0.904 182 Q HN 0.782 nan 8.270 nan 0.000 0.422 183 E N -0.872 119.350 120.200 0.038 0.000 2.038 183 E HA -0.180 4.170 4.350 -0.000 0.000 0.195 183 E C 1.853 178.470 176.600 0.029 0.000 1.000 183 E CA 2.026 58.450 56.400 0.041 0.000 0.803 183 E CB -0.157 29.565 29.700 0.036 0.000 0.750 183 E HN 0.382 nan 8.360 nan 0.000 0.448 184 V N -1.231 118.673 119.914 -0.018 0.000 2.667 184 V HA -0.140 3.980 4.120 -0.000 0.000 0.252 184 V C 2.021 178.087 176.094 -0.047 0.000 1.065 184 V CA 1.760 63.973 62.300 -0.145 0.000 1.083 184 V CB -0.764 30.727 31.823 -0.554 0.000 0.692 184 V HN 0.324 nan 8.190 nan 0.000 0.468 185 H N 0.097 119.109 119.070 -0.098 0.000 2.423 185 H HA -0.090 4.466 4.556 0.000 0.000 0.297 185 H C 2.329 177.659 175.328 0.002 0.000 1.075 185 H CA 1.835 57.865 56.048 -0.031 0.000 1.342 185 H CB 0.348 30.115 29.762 0.008 0.000 1.395 185 H HN 0.610 nan 8.280 nan 0.000 0.530 186 E N 1.317 121.603 120.200 0.142 0.000 2.072 186 E HA -0.123 4.227 4.350 -0.000 0.000 0.190 186 E C 1.963 178.635 176.600 0.121 0.000 0.982 186 E CA 0.604 57.071 56.400 0.111 0.000 0.803 186 E CB 0.261 30.023 29.700 0.104 0.000 0.755 186 E HN 0.331 nan 8.360 nan 0.000 0.453 187 K N 0.199 120.682 120.400 0.138 0.000 2.057 187 K HA -0.112 4.207 4.320 -0.000 0.000 0.207 187 K C 2.208 179.009 176.600 0.335 0.000 1.049 187 K CA 1.012 57.445 56.287 0.244 0.000 0.931 187 K CB -0.043 32.588 32.500 0.218 0.000 0.714 187 K HN 0.170 nan 8.250 nan 0.000 0.440 188 L N 0.221 121.580 121.223 0.227 0.000 2.093 188 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 188 L C 2.600 179.540 176.870 0.117 0.000 1.085 188 L CA 1.006 55.953 54.840 0.178 0.000 0.755 188 L CB -0.268 41.796 42.059 0.008 0.000 0.904 188 L HN 0.146 nan 8.230 nan 0.000 0.435 189 R N 0.088 120.635 120.500 0.078 0.000 2.148 189 R HA -0.115 4.224 4.340 -0.000 0.000 0.227 189 R C 2.195 178.527 176.300 0.052 0.000 1.103 189 R CA 1.198 57.323 56.100 0.042 0.000 0.983 189 R CB -0.278 30.038 30.300 0.027 0.000 0.874 189 R HN 0.391 nan 8.270 nan 0.000 0.451 190 G N -0.670 108.183 108.800 0.088 0.000 2.421 190 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.217 190 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.217 190 G C 1.116 176.045 174.900 0.048 0.000 1.143 190 G CA 0.235 45.372 45.100 0.062 0.000 0.784 190 G HN 0.510 nan 8.290 nan 0.000 0.541 191 W N 1.084 122.290 121.300 -0.156 0.000 2.381 191 W HA 0.047 4.706 4.660 -0.002 0.000 0.301 191 W C 2.274 178.739 176.519 -0.092 0.000 1.205 191 W CA 0.901 58.093 57.345 -0.255 0.000 1.285 191 W CB -0.109 28.956 29.460 -0.659 0.000 1.133 191 W HN 0.084 nan 8.180 nan 0.000 0.521 192 L N 0.825 122.202 121.223 0.256 0.000 2.042 192 L HA -0.269 4.071 4.340 -0.000 0.000 0.210 192 L C 2.613 179.418 176.870 -0.107 0.000 1.076 192 L CA 1.913 56.785 54.840 0.053 0.000 0.749 192 L CB -0.988 41.016 42.059 -0.092 0.000 0.893 192 L HN 0.002 nan 8.230 nan 0.000 0.432 193 K N -0.478 119.868 120.400 -0.091 0.000 2.097 193 K HA -0.143 4.177 4.320 -0.000 0.000 0.205 193 K C 1.949 178.444 176.600 -0.176 0.000 1.050 193 K CA 1.678 57.892 56.287 -0.121 0.000 0.938 193 K CB 0.055 32.507 32.500 -0.080 0.000 0.718 193 K HN 0.192 nan 8.250 nan 0.000 0.442 194 T N -0.410 114.008 114.554 -0.225 0.000 2.942 194 T HA -0.039 4.311 4.350 -0.000 0.000 0.265 194 T C 0.887 175.216 174.700 -0.617 0.000 1.062 194 T CA 1.210 63.076 62.100 -0.390 0.000 1.139 194 T CB -0.107 68.513 68.868 -0.414 0.000 0.883 194 T HN 0.397 nan 8.240 nan 0.000 0.468 195 H N -0.946 117.784 119.070 -0.567 0.000 2.750 195 H HA 0.408 4.963 4.556 -0.001 0.000 0.263 195 H C 1.443 176.558 175.328 -0.355 0.000 0.964 195 H CA 0.104 55.780 56.048 -0.620 0.000 1.205 195 H CB 0.569 29.560 29.762 -1.286 0.000 1.454 195 H HN 0.120 nan 8.280 nan 0.000 0.503 196 V N -1.108 118.698 119.914 -0.180 0.000 4.233 196 V HA 0.313 4.433 4.120 -0.000 0.000 0.183 196 V C 0.278 176.285 176.094 -0.145 0.000 1.097 196 V CA 0.529 62.752 62.300 -0.128 0.000 1.385 196 V CB 0.691 32.373 31.823 -0.236 0.000 1.805 196 V HN 0.378 nan 8.190 nan 0.000 0.496 197 S N -1.229 114.365 115.700 -0.177 0.000 2.611 197 S HA 0.336 4.806 4.470 -0.000 0.000 0.268 197 S C -0.080 174.438 174.600 -0.137 0.000 1.156 197 S CA 0.131 58.250 58.200 -0.135 0.000 0.817 197 S CB 1.722 64.864 63.200 -0.097 0.000 1.122 197 S HN 0.367 nan 8.310 nan 0.000 0.466 198 D N 1.021 121.361 120.400 -0.100 0.000 2.117 198 D HA 0.042 4.682 4.640 -0.000 0.000 0.198 198 D C 2.115 178.371 176.300 -0.073 0.000 0.982 198 D CA 1.878 55.830 54.000 -0.080 0.000 0.828 198 D CB -0.358 40.408 40.800 -0.057 0.000 0.967 198 D HN 0.723 nan 8.370 nan 0.000 0.464 199 A N -0.134 122.648 122.820 -0.063 0.000 1.940 199 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 199 A C 2.451 179.993 177.584 -0.071 0.000 1.176 199 A CA 1.534 53.542 52.037 -0.048 0.000 0.631 199 A CB -0.865 18.117 19.000 -0.030 0.000 0.814 199 A HN 0.243 nan 8.150 nan 0.000 0.446 200 V N -0.415 119.420 119.914 -0.132 0.000 2.427 200 V HA -0.196 3.924 4.120 -0.000 0.000 0.248 200 V C 3.019 178.976 176.094 -0.228 0.000 1.051 200 V CA 1.768 63.932 62.300 -0.227 0.000 1.048 200 V CB -0.974 30.567 31.823 -0.471 0.000 0.666 200 V HN 0.622 nan 8.190 nan 0.000 0.456 201 A N 0.728 123.434 122.820 -0.190 0.000 1.972 201 A HA -0.259 4.061 4.320 -0.000 0.000 0.219 201 A C 2.093 179.629 177.584 -0.081 0.000 1.169 201 A CA 1.972 53.926 52.037 -0.138 0.000 0.635 201 A CB -0.339 18.601 19.000 -0.100 0.000 0.810 201 A HN 0.742 nan 8.150 nan 0.000 0.446 202 Q N -0.256 119.509 119.800 -0.058 0.000 2.424 202 Q HA 0.066 4.406 4.340 -0.000 0.000 0.204 202 Q C 1.442 177.433 176.000 -0.015 0.000 0.933 202 Q CA 1.367 57.153 55.803 -0.027 0.000 0.929 202 Q CB -0.414 28.317 28.738 -0.011 0.000 1.037 202 Q HN 0.571 nan 8.270 nan 0.000 0.511 203 S N -1.468 114.222 115.700 -0.017 0.000 2.502 203 S HA 0.156 4.626 4.470 -0.000 0.000 0.215 203 S C 0.580 175.196 174.600 0.026 0.000 1.009 203 S CA -0.308 57.900 58.200 0.013 0.000 0.908 203 S CB -0.089 63.126 63.200 0.026 0.000 0.801 203 S HN 0.171 nan 8.310 nan 0.000 0.505 204 T N 3.722 118.276 114.554 0.001 0.000 2.761 204 T HA 0.423 4.773 4.350 -0.000 0.000 0.296 204 T C -0.166 174.534 174.700 0.000 0.000 0.934 204 T CA -0.322 61.795 62.100 0.028 0.000 1.091 204 T CB 0.596 69.467 68.868 0.006 0.000 0.896 204 T HN 0.157 nan 8.240 nan 0.000 0.515 205 R N 2.706 123.198 120.500 -0.012 0.000 2.389 205 R HA 0.418 4.758 4.340 -0.000 0.000 0.295 205 R C -0.243 176.009 176.300 -0.080 0.000 1.075 205 R CA -0.011 56.055 56.100 -0.056 0.000 1.005 205 R CB 0.091 30.321 30.300 -0.117 0.000 0.987 205 R HN 0.592 nan 8.270 nan 0.000 0.452 206 I N 5.629 126.168 120.570 -0.052 0.000 2.411 206 I HA 0.350 4.520 4.170 -0.000 0.000 0.284 206 I C 0.048 176.176 176.117 0.017 0.000 1.012 206 I CA -0.688 60.560 61.300 -0.086 0.000 1.119 206 I CB 0.920 38.830 38.000 -0.150 0.000 1.261 206 I HN 0.534 nan 8.210 nan 0.000 0.448 207 I N 3.041 123.609 120.570 -0.003 0.000 2.822 207 I HA 0.584 4.754 4.170 -0.000 0.000 0.312 207 I C -1.349 174.934 176.117 0.277 0.000 1.011 207 I CA -0.871 60.484 61.300 0.091 0.000 1.105 207 I CB 1.954 39.924 38.000 -0.050 0.000 1.291 207 I HN 0.465 nan 8.210 nan 0.000 0.474 208 Y N 1.866 122.302 120.300 0.227 0.000 2.429 208 Y HA 0.819 5.369 4.550 -0.000 0.000 0.342 208 Y C -0.278 175.754 175.900 0.220 0.000 1.004 208 Y CA -0.506 57.770 58.100 0.294 0.000 1.075 208 Y CB 1.919 40.577 38.460 0.329 0.000 1.214 208 Y HN 0.882 nan 8.280 nan 0.000 0.455 209 G N 1.132 109.362 108.800 -0.951 0.000 2.642 209 G HA2 0.569 4.529 3.960 -0.000 0.000 0.293 209 G HA3 0.569 4.529 3.960 -0.000 0.000 0.293 209 G C -0.740 173.528 174.900 -1.053 0.000 1.341 209 G CA -0.804 43.848 45.100 -0.747 0.000 0.916 209 G HN 1.492 nan 8.290 nan 0.000 0.474 210 G N -0.730 107.760 108.800 -0.516 0.000 2.949 210 G HA2 0.379 4.339 3.960 -0.000 0.000 0.658 210 G HA3 0.379 4.339 3.960 -0.000 0.000 0.658 210 G C 0.318 175.157 174.900 -0.102 0.000 1.194 210 G CA 0.252 45.150 45.100 -0.337 0.000 1.204 210 G HN 1.899 nan 8.290 nan 0.000 0.524 211 S N -1.785 113.881 115.700 -0.056 0.000 3.682 211 S HA -0.212 4.258 4.470 -0.000 0.000 0.354 211 S C 0.917 175.538 174.600 0.035 0.000 1.034 211 S CA 0.772 58.975 58.200 0.006 0.000 1.084 211 S CB -1.208 62.010 63.200 0.030 0.000 0.903 211 S HN 1.794 nan 8.310 nan 0.000 0.470 212 V N 2.254 122.173 119.914 0.009 0.000 2.508 212 V HA 0.515 4.635 4.120 -0.000 0.000 0.281 212 V C 1.032 177.081 176.094 -0.076 0.000 1.041 212 V CA 0.572 62.837 62.300 -0.059 0.000 1.016 212 V CB 1.176 32.895 31.823 -0.174 0.000 0.984 212 V HN 0.695 nan 8.190 nan 0.000 0.478 213 T N 1.309 115.811 114.554 -0.088 0.000 2.858 213 T HA 0.559 4.909 4.350 -0.000 0.000 0.285 213 T C 1.145 175.800 174.700 -0.074 0.000 1.052 213 T CA -0.010 62.059 62.100 -0.051 0.000 1.009 213 T CB 1.718 70.576 68.868 -0.018 0.000 1.241 213 T HN 0.611 nan 8.240 nan 0.000 0.542 214 G N -0.698 108.083 108.800 -0.033 0.000 2.534 214 G HA2 0.211 4.171 3.960 -0.000 0.000 0.217 214 G HA3 0.211 4.171 3.960 -0.000 0.000 0.217 214 G C 1.250 176.136 174.900 -0.023 0.000 1.128 214 G CA 0.554 45.636 45.100 -0.029 0.000 0.784 214 G HN 1.014 nan 8.290 nan 0.000 0.542 215 G N 1.426 110.216 108.800 -0.017 0.000 2.425 215 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.213 215 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.213 215 G C 1.477 176.372 174.900 -0.009 0.000 1.201 215 G CA 0.883 45.979 45.100 -0.007 0.000 0.799 215 G HN 0.628 nan 8.290 nan 0.000 0.534 216 N N 0.336 119.024 118.700 -0.019 0.000 2.398 216 N HA -0.043 4.697 4.740 -0.000 0.000 0.188 216 N C 2.112 177.604 175.510 -0.030 0.000 1.122 216 N CA 0.888 53.930 53.050 -0.013 0.000 0.866 216 N CB -0.379 38.107 38.487 -0.001 0.000 0.970 216 N HN 0.465 nan 8.380 nan 0.000 0.462 217 C N 0.086 119.334 119.300 -0.086 0.000 2.448 217 C HA 0.192 4.652 4.460 -0.000 0.000 0.280 217 C C 2.278 177.346 174.990 0.129 0.000 1.398 217 C CA -0.118 58.825 59.018 -0.124 0.000 1.774 217 C CB -0.772 26.779 27.740 -0.315 0.000 1.888 217 C HN 0.277 nan 8.230 nan 0.000 0.519 218 K N 1.046 121.495 120.400 0.081 0.000 2.103 218 K HA -0.099 4.221 4.320 -0.000 0.000 0.204 218 K C 2.110 178.768 176.600 0.097 0.000 1.052 218 K CA 1.598 57.942 56.287 0.094 0.000 0.945 218 K CB -0.188 32.339 32.500 0.045 0.000 0.722 218 K HN 0.488 nan 8.250 nan 0.000 0.443 219 E N 1.407 121.653 120.200 0.076 0.000 2.051 219 E HA -0.110 4.240 4.350 -0.000 0.000 0.192 219 E C 1.862 178.510 176.600 0.080 0.000 0.991 219 E CA 0.964 57.401 56.400 0.060 0.000 0.799 219 E CB -0.103 29.621 29.700 0.040 0.000 0.748 219 E HN 0.135 nan 8.360 nan 0.000 0.449 220 L N -0.217 121.082 121.223 0.126 0.000 2.083 220 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 220 L C 2.352 179.347 176.870 0.208 0.000 1.083 220 L CA 1.175 56.112 54.840 0.161 0.000 0.752 220 L CB -0.389 41.844 42.059 0.290 0.000 0.899 220 L HN 0.206 nan 8.230 nan 0.000 0.433 221 A N -0.516 122.500 122.820 0.325 0.000 2.066 221 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 221 A C 2.382 180.015 177.584 0.081 0.000 1.157 221 A CA 1.413 53.585 52.037 0.226 0.000 0.670 221 A CB -0.434 18.736 19.000 0.283 0.000 0.804 221 A HN 0.501 nan 8.150 nan 0.000 0.453 222 S N -0.706 115.034 115.700 0.066 0.000 2.562 222 S HA 0.040 4.510 4.470 -0.000 0.000 0.221 222 S C 0.740 175.369 174.600 0.047 0.000 0.975 222 S CA -0.171 58.053 58.200 0.039 0.000 0.918 222 S CB -0.169 63.051 63.200 0.033 0.000 0.772 222 S HN 0.477 nan 8.310 nan 0.000 0.531 223 Q N 1.347 121.169 119.800 0.037 0.000 2.395 223 Q HA 0.086 4.426 4.340 -0.000 0.000 0.271 223 Q C 1.027 177.066 176.000 0.065 0.000 1.026 223 Q CA 0.227 56.050 55.803 0.034 0.000 0.900 223 Q CB 0.106 28.829 28.738 -0.025 0.000 1.266 223 Q HN 0.584 nan 8.270 nan 0.000 0.430 224 H N 2.006 121.077 119.070 0.001 0.000 2.457 224 H HA -0.066 4.490 4.556 0.000 0.000 0.294 224 H C -0.239 175.108 175.328 0.031 0.000 1.064 224 H CA 1.053 57.110 56.048 0.016 0.000 1.330 224 H CB 0.865 30.638 29.762 0.018 0.000 1.395 224 H HN 0.549 nan 8.280 nan 0.000 0.541 225 D N 0.734 121.070 120.400 -0.108 0.000 2.440 225 D HA 0.101 4.741 4.640 -0.000 0.000 0.216 225 D C -0.352 175.974 176.300 0.044 0.000 1.150 225 D CA 0.020 53.963 54.000 -0.094 0.000 0.832 225 D CB 1.324 42.129 40.800 0.008 0.000 0.992 225 D HN 0.050 nan 8.370 nan 0.000 0.502 226 V N 2.291 122.168 119.914 -0.061 0.000 2.368 226 V HA 0.074 4.194 4.120 -0.000 0.000 0.266 226 V C 0.659 176.741 176.094 -0.021 0.000 1.045 226 V CA -0.111 62.130 62.300 -0.100 0.000 0.899 226 V CB 1.582 33.257 31.823 -0.248 0.000 1.006 226 V HN -0.008 nan 8.190 nan 0.000 0.470 227 D N 4.038 124.434 120.400 -0.008 0.000 2.368 227 D HA 0.384 5.024 4.640 -0.000 0.000 0.218 227 D C 0.837 176.933 176.300 -0.340 0.000 1.112 227 D CA 0.852 54.835 54.000 -0.028 0.000 0.834 227 D CB 1.395 42.188 40.800 -0.012 0.000 0.953 227 D HN 0.769 nan 8.370 nan 0.000 0.505 228 G N 0.094 108.505 108.800 -0.647 0.000 2.350 228 G HA2 0.228 4.188 3.960 -0.000 0.000 0.282 228 G HA3 0.228 4.188 3.960 -0.000 0.000 0.282 228 G C -1.836 172.514 174.900 -0.917 0.000 1.314 228 G CA -1.047 43.297 45.100 -1.260 0.000 0.915 228 G HN 0.016 nan 8.290 nan 0.000 0.499 229 F N -0.945 118.920 119.950 -0.142 0.000 2.599 229 F HA 0.749 5.276 4.527 0.000 0.000 0.311 229 F C -0.396 175.414 175.800 0.017 0.000 1.076 229 F CA -0.946 57.062 58.000 0.012 0.000 0.937 229 F CB 2.262 41.300 39.000 0.064 0.000 1.282 229 F HN 0.449 nan 8.300 nan 0.000 0.460 230 L N 3.461 124.796 121.223 0.187 0.000 2.301 230 L HA 0.636 4.976 4.340 -0.000 0.000 0.278 230 L C -1.076 175.833 176.870 0.064 0.000 1.022 230 L CA -0.687 54.205 54.840 0.087 0.000 0.854 230 L CB 0.886 42.937 42.059 -0.013 0.000 1.226 230 L HN 0.381 nan 8.230 nan 0.000 0.429 231 V N 5.877 125.865 119.914 0.124 0.000 2.406 231 V HA 0.556 4.676 4.120 -0.000 0.000 0.272 231 V C 1.041 177.152 176.094 0.027 0.000 1.043 231 V CA 0.250 62.611 62.300 0.101 0.000 0.915 231 V CB 0.541 32.525 31.823 0.268 0.000 0.988 231 V HN 0.864 nan 8.190 nan 0.000 0.466 232 G N 3.606 112.406 108.800 -0.000 0.000 2.722 232 G HA2 0.242 4.202 3.960 -0.000 0.000 0.201 232 G HA3 0.242 4.202 3.960 -0.000 0.000 0.201 232 G C 1.436 176.340 174.900 0.006 0.000 1.926 232 G CA 0.516 45.614 45.100 -0.003 0.000 0.872 232 G HN 0.858 nan 8.290 nan 0.000 0.581 233 G N 0.848 109.648 108.800 0.000 0.000 2.505 233 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.220 233 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.220 233 G C 1.865 176.761 174.900 -0.007 0.000 1.145 233 G CA 1.789 46.887 45.100 -0.004 0.000 0.761 233 G HN 0.860 nan 8.290 nan 0.000 0.571 234 A N 0.768 123.596 122.820 0.014 0.000 2.239 234 A HA 0.218 4.538 4.320 -0.000 0.000 0.209 234 A C 2.492 180.110 177.584 0.056 0.000 1.171 234 A CA 1.761 53.823 52.037 0.042 0.000 0.768 234 A CB -0.352 18.689 19.000 0.069 0.000 0.790 234 A HN 0.683 nan 8.150 nan 0.000 0.478 235 S N -0.741 114.926 115.700 -0.054 0.000 2.527 235 S HA 0.129 4.599 4.470 -0.000 0.000 0.222 235 S C 1.262 175.699 174.600 -0.271 0.000 0.985 235 S CA 0.398 58.369 58.200 -0.381 0.000 0.921 235 S CB -0.407 62.493 63.200 -0.500 0.000 0.772 235 S HN 0.423 nan 8.310 nan 0.000 0.529 236 L N 0.314 121.434 121.223 -0.173 0.000 2.612 236 L HA 0.351 4.691 4.340 -0.000 0.000 0.230 236 L C 0.497 177.282 176.870 -0.142 0.000 1.140 236 L CA 0.209 54.899 54.840 -0.249 0.000 0.896 236 L CB -0.076 41.850 42.059 -0.222 0.000 1.065 236 L HN 0.158 nan 8.230 nan 0.000 0.447 237 K N -0.840 119.533 120.400 -0.045 0.000 2.350 237 K HA 0.365 4.685 4.320 -0.000 0.000 0.241 237 K C -1.851 174.791 176.600 0.070 0.000 0.994 237 K CA -1.794 54.495 56.287 0.003 0.000 0.839 237 K CB 1.516 34.025 32.500 0.015 0.000 1.244 237 K HN -0.404 nan 8.250 nan 0.000 0.443 238 P HA -0.208 nan 4.420 nan 0.000 0.222 238 P C 0.678 178.040 177.300 0.103 0.000 1.147 238 P CA 1.038 64.188 63.100 0.083 0.000 0.790 238 P CB 0.146 31.876 31.700 0.050 0.000 0.780 239 E N -1.005 119.251 120.200 0.094 0.000 2.333 239 E HA -0.212 4.138 4.350 -0.000 0.000 0.198 239 E C 1.589 178.264 176.600 0.125 0.000 1.007 239 E CA 0.428 56.878 56.400 0.084 0.000 0.845 239 E CB -1.021 28.713 29.700 0.058 0.000 0.766 239 E HN 0.138 nan 8.360 nan 0.000 0.507 240 F N 1.786 121.747 119.950 0.019 0.000 2.202 240 F HA -0.177 4.350 4.527 -0.000 0.000 0.301 240 F C 1.903 177.727 175.800 0.040 0.000 1.082 240 F CA 1.092 59.112 58.000 0.034 0.000 1.313 240 F CB -0.199 38.838 39.000 0.062 0.000 1.024 240 F HN -0.090 nan 8.300 nan 0.000 0.495 241 V N 0.176 120.092 119.914 0.004 0.000 2.427 241 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 241 V C 2.095 178.142 176.094 -0.078 0.000 1.051 241 V CA 2.099 64.353 62.300 -0.077 0.000 1.048 241 V CB -0.698 31.132 31.823 0.010 0.000 0.666 241 V HN 0.232 nan 8.190 nan 0.000 0.456 242 D N 0.181 120.564 120.400 -0.028 0.000 2.144 242 D HA -0.100 4.540 4.640 -0.000 0.000 0.199 242 D C 2.050 178.328 176.300 -0.037 0.000 0.984 242 D CA 1.267 55.255 54.000 -0.019 0.000 0.834 242 D CB -0.130 40.671 40.800 0.001 0.000 0.955 242 D HN 0.413 nan 8.370 nan 0.000 0.465 243 I N 0.623 121.154 120.570 -0.066 0.000 2.394 243 I HA -0.179 3.991 4.170 -0.000 0.000 0.251 243 I C 2.342 178.473 176.117 0.022 0.000 1.136 243 I CA 0.537 61.808 61.300 -0.048 0.000 1.425 243 I CB -0.108 37.849 38.000 -0.073 0.000 1.079 243 I HN -0.067 nan 8.210 nan 0.000 0.425 244 I N 1.085 121.558 120.570 -0.162 0.000 2.286 244 I HA -0.267 3.903 4.170 -0.000 0.000 0.248 244 I C 1.412 177.523 176.117 -0.009 0.000 1.115 244 I CA 1.287 62.518 61.300 -0.115 0.000 1.392 244 I CB -0.340 37.481 38.000 -0.298 0.000 1.065 244 I HN 0.299 nan 8.210 nan 0.000 0.418 245 N N 1.059 119.717 118.700 -0.071 0.000 2.313 245 N HA 0.135 4.875 4.740 -0.000 0.000 0.207 245 N C 1.503 176.918 175.510 -0.158 0.000 1.141 245 N CA 0.459 53.420 53.050 -0.149 0.000 0.830 245 N CB 0.347 38.815 38.487 -0.032 0.000 1.008 245 N HN 0.226 nan 8.380 nan 0.000 0.481 246 A N 0.786 123.581 122.820 -0.041 0.000 2.194 246 A HA -0.131 4.189 4.320 -0.000 0.000 0.220 246 A C 1.794 179.283 177.584 -0.159 0.000 1.162 246 A CA 1.183 53.220 52.037 -0.000 0.000 0.674 246 A CB -0.047 19.122 19.000 0.281 0.000 0.789 246 A HN 0.033 nan 8.150 nan 0.000 0.470 247 K N -0.117 120.023 120.400 -0.433 0.000 2.417 247 K HA 0.136 4.456 4.320 -0.000 0.000 0.196 247 K C -0.295 176.224 176.600 -0.134 0.000 1.023 247 K CA 0.126 56.172 56.287 -0.402 0.000 1.122 247 K CB -0.016 32.108 32.500 -0.627 0.000 0.850 247 K HN 0.550 nan 8.250 nan 0.000 0.521 248 H N 0.000 119.012 119.070 -0.097 0.000 2.539 248 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 248 H CA 0.000 56.011 56.048 -0.061 0.000 1.023 248 H CB 0.000 29.731 29.762 -0.051 0.000 1.292 248 H HN 0.000 nan 8.280 nan 0.000 0.496