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 2iau_1_A DATA FIRST_RESID 3 DATA SEQUENCE IPVIEPLFTK VTEDIPGAEG PVFDKNGDFY IVAPEVEVNG KPAGEILRID DATA SEQUENCE LKTGKKTVIC KPEVNGYGGI PAGCQCDRDA NQLFVADMRL GLLVVQTDGT DATA SEQUENCE FEEIAKKDSE GRRMQGCNDC AFDYEGNLWI TAPAGEVAPA DYTRSMQEKF DATA SEQUENCE GSIYCFTTDG QMIQVDTAFQ FPNGIAVRHM NDGRPYQLIV AETPTKKLWS DATA SEQUENCE YDIKGPAKIE NKKVWGHIPG THEGGADGMD FDEDNNLLVA NYGSSHIEVF DATA SEQUENCE GPDGGQPKMR IRCPFEKPSN LHFKPQTKTI FVTEHENNAV WKFEWQRNGK DATA SEQUENCE KQYCETLKFG IF 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.091 176.117 -0.044 0.000 1.063 3 I CA 0.000 61.263 61.300 -0.061 0.000 1.566 3 I CB 0.000 37.942 38.000 -0.097 0.000 1.214 4 P HA 0.251 nan 4.420 nan 0.000 0.265 4 P C -1.058 176.250 177.300 0.013 0.000 1.193 4 P CA -0.172 62.929 63.100 0.001 0.000 0.765 4 P CB 0.662 32.373 31.700 0.018 0.000 0.823 5 V N 4.373 124.300 119.914 0.022 0.000 2.577 5 V HA 0.424 4.597 4.120 0.088 0.000 0.303 5 V C 0.272 176.397 176.094 0.050 0.000 1.042 5 V CA -0.689 61.638 62.300 0.044 0.000 0.872 5 V CB 1.547 33.397 31.823 0.045 0.000 0.998 5 V HN 0.437 nan 8.190 nan 0.000 0.423 6 I N 0.907 121.523 120.570 0.077 0.000 2.707 6 I HA 0.717 4.940 4.170 0.088 0.000 0.309 6 I C -0.218 175.917 176.117 0.030 0.000 1.001 6 I CA -0.407 60.934 61.300 0.069 0.000 1.129 6 I CB 1.945 40.020 38.000 0.124 0.000 1.308 6 I HN 0.577 nan 8.210 nan 0.000 0.466 7 E N 4.577 124.786 120.200 0.016 0.000 3.303 7 E HA 0.336 4.739 4.350 0.088 0.000 0.215 7 E C -2.380 174.236 176.600 0.028 0.000 1.181 7 E CA -1.609 54.778 56.400 -0.020 0.000 0.998 7 E CB 0.720 30.387 29.700 -0.055 0.000 1.312 7 E HN 0.585 nan 8.360 nan 0.000 0.412 8 P HA 0.075 nan 4.420 nan 0.000 0.274 8 P C -0.313 177.079 177.300 0.153 0.000 1.237 8 P CA -0.658 62.506 63.100 0.106 0.000 0.793 8 P CB 1.081 32.876 31.700 0.158 0.000 0.977 9 L N 2.264 123.567 121.223 0.133 0.000 2.418 9 L HA 0.256 4.649 4.340 0.088 0.000 0.274 9 L C -0.656 176.340 176.870 0.210 0.000 1.135 9 L CA 0.149 55.089 54.840 0.167 0.000 0.870 9 L CB -0.791 41.338 42.059 0.116 0.000 1.154 9 L HN 0.156 nan 8.230 nan 0.000 0.462 10 F N 3.547 123.539 119.950 0.070 0.000 2.410 10 F HA 0.382 4.962 4.527 0.088 0.000 0.349 10 F C 0.672 176.700 175.800 0.381 0.000 1.117 10 F CA -0.368 57.749 58.000 0.196 0.000 1.104 10 F CB 1.436 40.417 39.000 -0.032 0.000 1.122 10 F HN 0.412 nan 8.300 nan 0.000 0.483 11 T N 3.792 118.626 114.554 0.467 0.000 2.771 11 T HA 0.201 4.604 4.350 0.088 0.000 0.281 11 T C -0.331 174.546 174.700 0.294 0.000 0.982 11 T CA -0.852 61.446 62.100 0.330 0.000 0.978 11 T CB 1.241 70.183 68.868 0.123 0.000 0.930 11 T HN 0.287 nan 8.240 nan 0.000 0.447 12 K N 2.531 122.965 120.400 0.057 0.000 2.448 12 K HA 0.217 4.590 4.320 0.088 0.000 0.278 12 K C 0.327 176.813 176.600 -0.190 0.000 1.009 12 K CA 0.211 56.258 56.287 -0.399 0.000 0.995 12 K CB 0.136 32.321 32.500 -0.525 0.000 0.917 12 K HN 0.320 nan 8.250 nan 0.000 0.481 13 V N 1.810 121.604 119.914 -0.200 0.000 2.840 13 V HA 0.191 4.364 4.120 0.088 0.000 0.234 13 V C 0.591 176.662 176.094 -0.037 0.000 1.159 13 V CA 0.971 63.255 62.300 -0.026 0.000 1.194 13 V CB 0.641 32.544 31.823 0.135 0.000 0.971 13 V HN 0.913 nan 8.190 nan 0.000 0.494 14 T N -0.928 113.576 114.554 -0.082 0.000 2.802 14 T HA 0.552 4.955 4.350 0.088 0.000 0.311 14 T C -1.824 172.807 174.700 -0.114 0.000 1.405 14 T CA -0.458 61.603 62.100 -0.064 0.000 1.016 14 T CB 2.257 71.132 68.868 0.012 0.000 1.352 14 T HN 0.359 nan 8.240 nan 0.000 0.498 15 E N 0.508 120.656 120.200 -0.085 0.000 2.423 15 E HA 0.497 4.900 4.350 0.088 0.000 0.269 15 E C -1.256 175.316 176.600 -0.046 0.000 0.948 15 E CA -0.879 55.472 56.400 -0.082 0.000 0.802 15 E CB 1.067 30.711 29.700 -0.093 0.000 1.339 15 E HN 0.712 nan 8.360 nan 0.000 0.445 16 D N 0.816 121.194 120.400 -0.037 0.000 2.746 16 D HA -0.183 4.510 4.640 0.088 0.000 0.241 16 D C -0.849 175.432 176.300 -0.030 0.000 1.140 16 D CA 0.946 54.929 54.000 -0.028 0.000 0.707 16 D CB -1.051 39.733 40.800 -0.026 0.000 1.034 16 D HN 0.311 nan 8.370 nan 0.000 0.423 17 I N 0.434 120.986 120.570 -0.031 0.000 2.495 17 I HA 0.180 4.403 4.170 0.088 0.000 0.277 17 I C -2.308 173.776 176.117 -0.056 0.000 1.045 17 I CA -1.926 59.352 61.300 -0.037 0.000 1.135 17 I CB 1.804 39.788 38.000 -0.026 0.000 1.241 17 I HN -0.358 nan 8.210 nan 0.000 0.469 18 P HA -0.019 nan 4.420 nan 0.000 0.253 18 P C 0.886 178.097 177.300 -0.148 0.000 1.170 18 P CA 0.863 63.907 63.100 -0.093 0.000 0.806 18 P CB 0.239 31.898 31.700 -0.068 0.000 0.775 19 G N 3.469 112.101 108.800 -0.280 0.000 2.176 19 G HA2 -0.208 3.805 3.960 0.088 0.000 0.252 19 G HA3 -0.208 3.805 3.960 0.088 0.000 0.252 19 G C 0.460 175.184 174.900 -0.294 0.000 1.024 19 G CA -0.223 44.547 45.100 -0.551 0.000 0.755 19 G HN 0.817 nan 8.290 nan 0.000 0.507 20 A N -0.567 122.182 122.820 -0.120 0.000 2.568 20 A HA 0.366 4.739 4.320 0.088 0.000 0.273 20 A C 0.824 178.514 177.584 0.178 0.000 0.978 20 A CA 1.750 53.815 52.037 0.046 0.000 0.946 20 A CB 0.099 19.152 19.000 0.088 0.000 0.842 20 A HN 0.585 nan 8.150 nan 0.000 0.484 21 E N 0.924 121.198 120.200 0.123 0.000 2.446 21 E HA 0.538 4.941 4.350 0.088 0.000 0.269 21 E C 0.602 177.245 176.600 0.071 0.000 0.977 21 E CA 0.025 56.518 56.400 0.155 0.000 0.854 21 E CB 1.506 31.302 29.700 0.161 0.000 1.545 21 E HN 1.542 nan 8.360 nan 0.000 0.448 22 G N 2.965 111.810 108.800 0.075 0.000 2.424 22 G HA2 -0.190 3.823 3.960 0.088 0.000 0.294 22 G HA3 -0.190 3.823 3.960 0.088 0.000 0.294 22 G C -2.237 172.629 174.900 -0.057 0.000 0.939 22 G CA 0.253 45.365 45.100 0.020 0.000 1.143 22 G HN 0.137 nan 8.290 nan 0.000 0.507 23 P HA 0.436 nan 4.420 nan 0.000 0.268 23 P C -0.096 177.019 177.300 -0.308 0.000 1.204 23 P CA 0.034 63.068 63.100 -0.110 0.000 0.768 23 P CB 2.164 34.062 31.700 0.329 0.000 0.842 24 V N 4.351 123.963 119.914 -0.502 0.000 3.077 24 V HA 0.499 4.672 4.120 0.088 0.000 0.299 24 V C -1.668 174.335 176.094 -0.151 0.000 1.276 24 V CA -0.742 61.252 62.300 -0.510 0.000 0.993 24 V CB 1.971 33.611 31.823 -0.305 0.000 1.076 24 V HN 0.287 nan 8.190 nan 0.000 0.434 25 F N 4.190 124.270 119.950 0.216 0.000 2.469 25 F HA 0.604 5.184 4.527 0.088 0.000 0.332 25 F C 0.301 176.278 175.800 0.294 0.000 1.103 25 F CA -0.345 57.855 58.000 0.333 0.000 0.979 25 F CB 1.696 40.899 39.000 0.339 0.000 1.137 25 F HN 0.778 nan 8.300 nan 0.000 0.463 26 D N 1.618 122.319 120.400 0.501 0.000 2.506 26 D HA 0.187 4.880 4.640 0.088 0.000 0.272 26 D C 0.494 176.963 176.300 0.281 0.000 1.214 26 D CA -0.542 53.671 54.000 0.353 0.000 1.067 26 D CB 0.611 41.626 40.800 0.359 0.000 1.117 26 D HN 0.426 nan 8.370 nan 0.000 0.578 27 K N -1.069 119.446 120.400 0.192 0.000 2.360 27 K HA -0.015 4.358 4.320 0.088 0.000 0.201 27 K C 0.851 177.526 176.600 0.126 0.000 1.046 27 K CA 0.698 57.064 56.287 0.132 0.000 0.945 27 K CB -0.097 32.454 32.500 0.085 0.000 0.750 27 K HN 0.292 nan 8.250 nan 0.000 0.464 28 N N -0.503 118.291 118.700 0.157 0.000 2.280 28 N HA 0.028 4.821 4.740 0.088 0.000 0.192 28 N C 0.815 176.415 175.510 0.149 0.000 1.109 28 N CA 0.864 53.992 53.050 0.130 0.000 0.855 28 N CB 1.358 39.919 38.487 0.123 0.000 0.974 28 N HN 0.313 nan 8.380 nan 0.000 0.482 29 G N 0.793 109.723 108.800 0.218 0.000 2.157 29 G HA2 -0.216 3.797 3.960 0.088 0.000 0.248 29 G HA3 -0.216 3.797 3.960 0.088 0.000 0.248 29 G C -0.467 174.671 174.900 0.395 0.000 0.979 29 G CA -0.183 45.082 45.100 0.274 0.000 0.650 29 G HN 0.227 nan 8.290 nan 0.000 0.529 30 D N -0.395 120.169 120.400 0.275 0.000 2.341 30 D HA 0.487 5.180 4.640 0.088 0.000 0.245 30 D C 0.022 176.282 176.300 -0.067 0.000 1.106 30 D CA 0.016 54.052 54.000 0.061 0.000 0.905 30 D CB 0.914 41.670 40.800 -0.072 0.000 1.202 30 D HN 0.162 nan 8.370 nan 0.000 0.426 31 F N 2.064 121.671 119.950 -0.572 0.000 2.421 31 F HA 0.363 4.943 4.527 0.088 0.000 0.337 31 F C -0.931 174.383 175.800 -0.809 0.000 1.105 31 F CA -0.612 56.867 58.000 -0.870 0.000 1.049 31 F CB 0.716 39.129 39.000 -0.978 0.000 1.139 31 F HN 0.205 nan 8.300 nan 0.000 0.479 32 Y N 5.768 125.396 120.300 -1.120 0.000 2.499 32 Y HA 0.650 5.252 4.550 0.088 0.000 0.347 32 Y C -0.647 174.672 175.900 -0.968 0.000 0.987 32 Y CA -1.179 56.447 58.100 -0.790 0.000 1.044 32 Y CB 1.739 39.943 38.460 -0.427 0.000 1.245 32 Y HN 0.220 nan 8.280 nan 0.000 0.461 33 I N 2.959 123.286 120.570 -0.404 0.000 2.686 33 I HA 0.440 4.663 4.170 0.088 0.000 0.295 33 I C -0.892 175.142 176.117 -0.138 0.000 1.114 33 I CA -1.072 60.056 61.300 -0.286 0.000 1.038 33 I CB 2.051 39.928 38.000 -0.205 0.000 1.238 33 I HN 0.436 nan 8.210 nan 0.000 0.420 34 V N 1.460 121.317 119.914 -0.094 0.000 2.547 34 V HA 0.909 5.082 4.120 0.088 0.000 0.299 34 V C 0.201 176.264 176.094 -0.051 0.000 1.040 34 V CA -0.676 61.581 62.300 -0.072 0.000 0.913 34 V CB 1.473 33.255 31.823 -0.070 0.000 0.992 34 V HN 0.861 nan 8.190 nan 0.000 0.449 35 A N 5.408 128.192 122.820 -0.061 0.000 2.937 35 A HA 0.663 5.036 4.320 0.088 0.000 0.338 35 A C -1.150 176.394 177.584 -0.067 0.000 1.273 35 A CA -1.431 50.570 52.037 -0.061 0.000 0.937 35 A CB 0.302 19.266 19.000 -0.061 0.000 1.133 35 A HN 0.781 nan 8.150 nan 0.000 0.491 36 P HA -0.177 nan 4.420 nan 0.000 0.220 36 P C 0.596 177.858 177.300 -0.062 0.000 1.148 36 P CA 1.255 64.322 63.100 -0.054 0.000 0.803 36 P CB 0.355 32.047 31.700 -0.014 0.000 0.782 37 E N -0.459 119.700 120.200 -0.068 0.000 2.476 37 E HA 0.095 4.498 4.350 0.088 0.000 0.191 37 E C 0.152 176.717 176.600 -0.058 0.000 1.064 37 E CA -0.296 56.067 56.400 -0.063 0.000 0.866 37 E CB 0.128 29.785 29.700 -0.071 0.000 0.952 37 E HN 0.062 nan 8.360 nan 0.000 0.492 38 V N 2.436 122.313 119.914 -0.062 0.000 2.585 38 V HA -0.006 4.167 4.120 0.088 0.000 0.296 38 V C 0.322 176.384 176.094 -0.053 0.000 1.035 38 V CA 0.653 62.920 62.300 -0.054 0.000 1.084 38 V CB 0.611 32.401 31.823 -0.055 0.000 0.953 38 V HN 0.138 nan 8.190 nan 0.000 0.483 39 E N 2.714 122.888 120.200 -0.044 0.000 2.312 39 E HA 0.658 5.061 4.350 0.088 0.000 0.267 39 E C -1.278 175.301 176.600 -0.036 0.000 0.894 39 E CA -0.875 55.500 56.400 -0.042 0.000 0.773 39 E CB 2.719 32.399 29.700 -0.033 0.000 1.241 39 E HN 0.553 nan 8.360 nan 0.000 0.432 40 V N 0.013 119.904 119.914 -0.038 0.000 2.357 40 V HA 0.429 4.602 4.120 0.088 0.000 0.281 40 V C -0.437 175.637 176.094 -0.032 0.000 1.015 40 V CA -0.826 61.453 62.300 -0.034 0.000 0.827 40 V CB 0.370 32.171 31.823 -0.037 0.000 1.018 40 V HN 0.892 nan 8.190 nan 0.000 0.432 41 N N 3.807 122.492 118.700 -0.025 0.000 2.756 41 N HA -0.149 4.644 4.740 0.088 0.000 0.248 41 N C 1.223 176.721 175.510 -0.020 0.000 1.062 41 N CA 1.103 54.140 53.050 -0.022 0.000 0.696 41 N CB -1.172 37.301 38.487 -0.024 0.000 0.946 41 N HN 1.869 nan 8.380 nan 0.000 0.548 42 G N -1.254 107.536 108.800 -0.017 0.000 2.234 42 G HA2 -0.393 3.620 3.960 0.088 0.000 0.260 42 G HA3 -0.393 3.620 3.960 0.088 0.000 0.260 42 G C 0.078 174.968 174.900 -0.018 0.000 0.987 42 G CA 0.994 46.087 45.100 -0.011 0.000 0.625 42 G HN 0.489 nan 8.290 nan 0.000 0.532 43 K N 1.190 121.572 120.400 -0.031 0.000 2.110 43 K HA 0.524 4.897 4.320 0.088 0.000 0.263 43 K C -2.621 173.946 176.600 -0.056 0.000 0.975 43 K CA -2.144 54.117 56.287 -0.044 0.000 0.895 43 K CB 1.337 33.803 32.500 -0.058 0.000 1.060 43 K HN -0.021 nan 8.250 nan 0.000 0.448 44 P HA -0.048 nan 4.420 nan 0.000 0.265 44 P C -0.935 176.320 177.300 -0.076 0.000 1.193 44 P CA 0.191 63.236 63.100 -0.091 0.000 0.765 44 P CB 0.604 32.226 31.700 -0.130 0.000 0.823 45 A N 2.967 125.740 122.820 -0.077 0.000 3.368 45 A HA 0.499 4.872 4.320 0.088 0.000 0.211 45 A C 0.605 178.141 177.584 -0.081 0.000 1.004 45 A CA -0.207 51.787 52.037 -0.072 0.000 1.059 45 A CB -0.400 18.565 19.000 -0.058 0.000 1.298 45 A HN 0.575 nan 8.150 nan 0.000 0.613 46 G N 0.112 108.854 108.800 -0.097 0.000 2.559 46 G HA2 0.433 4.446 3.960 0.088 0.000 0.235 46 G HA3 0.433 4.446 3.960 0.088 0.000 0.235 46 G C -0.145 174.689 174.900 -0.111 0.000 1.266 46 G CA 0.176 45.215 45.100 -0.102 0.000 0.847 46 G HN 0.582 nan 8.290 nan 0.000 0.583 47 E N -0.425 119.716 120.200 -0.099 0.000 2.336 47 E HA 0.520 4.923 4.350 0.088 0.000 0.267 47 E C -0.818 175.724 176.600 -0.098 0.000 0.906 47 E CA -0.724 55.618 56.400 -0.097 0.000 0.781 47 E CB 2.603 32.260 29.700 -0.072 0.000 1.261 47 E HN 0.332 nan 8.360 nan 0.000 0.436 48 I N 2.621 123.134 120.570 -0.095 0.000 2.410 48 I HA 0.291 4.514 4.170 0.088 0.000 0.286 48 I C -1.226 174.869 176.117 -0.036 0.000 1.009 48 I CA -0.601 60.649 61.300 -0.083 0.000 1.111 48 I CB 0.779 38.710 38.000 -0.115 0.000 1.262 48 I HN 0.166 nan 8.210 nan 0.000 0.443 49 L N 6.032 127.239 121.223 -0.027 0.000 2.333 49 L HA 0.600 4.993 4.340 0.088 0.000 0.269 49 L C -0.043 176.816 176.870 -0.017 0.000 1.010 49 L CA -0.544 54.284 54.840 -0.020 0.000 0.818 49 L CB 1.558 43.585 42.059 -0.054 0.000 1.306 49 L HN 0.498 nan 8.230 nan 0.000 0.430 50 R N 2.119 122.581 120.500 -0.064 0.000 2.393 50 R HA 0.664 5.057 4.340 0.088 0.000 0.310 50 R C -1.358 174.823 176.300 -0.200 0.000 0.968 50 R CA -0.590 55.353 56.100 -0.261 0.000 0.867 50 R CB 0.906 31.065 30.300 -0.236 0.000 1.124 50 R HN 0.492 nan 8.270 nan 0.000 0.450 51 I N 3.551 123.983 120.570 -0.230 0.000 2.378 51 I HA 0.165 4.388 4.170 0.088 0.000 0.291 51 I C -0.311 175.782 176.117 -0.040 0.000 0.992 51 I CA -0.800 60.458 61.300 -0.069 0.000 1.154 51 I CB 1.374 39.418 38.000 0.073 0.000 1.315 51 I HN 0.648 nan 8.210 nan 0.000 0.448 52 D N 6.607 126.995 120.400 -0.020 0.000 2.352 52 D HA 0.159 4.852 4.640 0.088 0.000 0.245 52 D C 1.158 177.476 176.300 0.030 0.000 1.224 52 D CA -0.080 53.918 54.000 -0.005 0.000 0.879 52 D CB 0.960 41.757 40.800 -0.004 0.000 1.057 52 D HN 0.436 nan 8.370 nan 0.000 0.491 53 L N 3.554 124.805 121.223 0.047 0.000 2.265 53 L HA -0.128 4.265 4.340 0.088 0.000 0.215 53 L C 2.405 179.318 176.870 0.073 0.000 1.117 53 L CA 0.784 55.672 54.840 0.079 0.000 0.782 53 L CB -0.182 41.935 42.059 0.096 0.000 0.914 53 L HN 0.406 nan 8.230 nan 0.000 0.441 54 K N 0.151 120.582 120.400 0.052 0.000 2.062 54 K HA -0.153 4.220 4.320 0.088 0.000 0.205 54 K C 1.989 178.608 176.600 0.032 0.000 1.051 54 K CA 1.895 58.208 56.287 0.042 0.000 0.941 54 K CB 0.105 32.625 32.500 0.033 0.000 0.719 54 K HN 0.382 nan 8.250 nan 0.000 0.440 55 T N -4.528 110.041 114.554 0.025 0.000 2.990 55 T HA 0.227 4.630 4.350 0.088 0.000 0.250 55 T C 1.275 175.982 174.700 0.012 0.000 1.041 55 T CA 0.617 62.727 62.100 0.015 0.000 1.010 55 T CB 0.695 69.568 68.868 0.009 0.000 1.003 55 T HN 0.360 nan 8.240 nan 0.000 0.499 56 G N 1.754 110.566 108.800 0.020 0.000 2.179 56 G HA2 -0.263 3.750 3.960 0.088 0.000 0.260 56 G HA3 -0.263 3.750 3.960 0.088 0.000 0.260 56 G C 0.034 174.937 174.900 0.005 0.000 0.977 56 G CA 0.229 45.340 45.100 0.017 0.000 0.641 56 G HN 0.679 nan 8.290 nan 0.000 0.533 57 K N 0.771 121.171 120.400 0.001 0.000 2.382 57 K HA 0.363 4.736 4.320 0.088 0.000 0.275 57 K C 0.511 177.103 176.600 -0.013 0.000 1.009 57 K CA 0.338 56.621 56.287 -0.008 0.000 0.970 57 K CB 0.484 32.979 32.500 -0.007 0.000 0.934 57 K HN 0.278 nan 8.250 nan 0.000 0.479 58 K N 1.206 121.595 120.400 -0.018 0.000 2.118 58 K HA 0.338 4.711 4.320 0.088 0.000 0.254 58 K C -0.713 175.870 176.600 -0.027 0.000 0.961 58 K CA -0.585 55.685 56.287 -0.027 0.000 0.876 58 K CB 1.926 34.410 32.500 -0.027 0.000 1.077 58 K HN 0.377 nan 8.250 nan 0.000 0.440 59 T N 0.979 115.512 114.554 -0.034 0.000 3.031 59 T HA 0.121 4.524 4.350 0.088 0.000 0.305 59 T C -1.284 173.404 174.700 -0.020 0.000 0.985 59 T CA -0.699 61.386 62.100 -0.024 0.000 1.008 59 T CB 1.275 70.130 68.868 -0.022 0.000 1.005 59 T HN 0.406 nan 8.240 nan 0.000 0.444 60 V N 6.700 126.604 119.914 -0.017 0.000 2.408 60 V HA 0.457 4.630 4.120 0.088 0.000 0.267 60 V C 1.052 177.145 176.094 -0.003 0.000 1.047 60 V CA -0.139 62.151 62.300 -0.016 0.000 0.937 60 V CB -0.430 31.377 31.823 -0.027 0.000 0.999 60 V HN 0.904 nan 8.190 nan 0.000 0.472 61 I N 3.807 124.384 120.570 0.012 0.000 3.035 61 I HA 0.360 4.583 4.170 0.088 0.000 0.271 61 I C 0.803 176.927 176.117 0.012 0.000 1.190 61 I CA 0.470 61.786 61.300 0.026 0.000 1.472 61 I CB 0.191 38.231 38.000 0.068 0.000 1.116 61 I HN 0.634 nan 8.210 nan 0.000 0.443 62 C N 1.289 120.577 119.300 -0.020 0.000 2.686 62 C HA 0.517 5.030 4.460 0.088 0.000 0.318 62 C C -0.655 174.276 174.990 -0.098 0.000 1.160 62 C CA -0.761 58.229 59.018 -0.047 0.000 1.396 62 C CB 1.569 29.262 27.740 -0.078 0.000 1.924 62 C HN 0.430 nan 8.230 nan 0.000 0.471 63 K N 5.505 125.845 120.400 -0.099 0.000 2.753 63 K HA 0.367 4.740 4.320 0.088 0.000 0.185 63 K C -2.387 174.110 176.600 -0.173 0.000 1.071 63 K CA -1.037 55.179 56.287 -0.117 0.000 0.999 63 K CB 0.989 33.454 32.500 -0.058 0.000 1.244 63 K HN 0.638 nan 8.250 nan 0.000 0.594 64 P HA -0.028 nan 4.420 nan 0.000 0.265 64 P C -1.133 176.016 177.300 -0.252 0.000 1.193 64 P CA 0.200 62.878 63.100 -0.704 0.000 0.765 64 P CB 0.895 31.969 31.700 -1.043 0.000 0.823 65 E N 1.502 121.711 120.200 0.015 0.000 2.347 65 E HA 0.464 4.867 4.350 0.088 0.000 0.285 65 E C -1.857 174.886 176.600 0.238 0.000 0.925 65 E CA -1.037 55.426 56.400 0.105 0.000 0.779 65 E CB 1.019 30.757 29.700 0.063 0.000 1.233 65 E HN 0.032 nan 8.360 nan 0.000 0.414 66 V N 3.763 123.795 119.914 0.197 0.000 2.376 66 V HA 0.406 4.579 4.120 0.088 0.000 0.287 66 V C -0.192 176.019 176.094 0.195 0.000 1.015 66 V CA -1.012 61.394 62.300 0.177 0.000 0.834 66 V CB 0.951 32.855 31.823 0.136 0.000 1.001 66 V HN 0.856 nan 8.190 nan 0.000 0.428 67 N N 4.185 122.970 118.700 0.143 0.000 2.735 67 N HA -0.215 4.578 4.740 0.088 0.000 0.248 67 N C 1.162 176.759 175.510 0.145 0.000 1.083 67 N CA 1.502 54.642 53.050 0.150 0.000 0.703 67 N CB -1.149 37.447 38.487 0.183 0.000 1.005 67 N HN 1.514 nan 8.380 nan 0.000 0.550 68 G N -1.917 106.918 108.800 0.059 0.000 2.217 68 G HA2 -0.362 3.651 3.960 0.088 0.000 0.246 68 G HA3 -0.362 3.651 3.960 0.088 0.000 0.246 68 G C -0.186 174.609 174.900 -0.176 0.000 0.990 68 G CA 0.315 45.363 45.100 -0.086 0.000 0.627 68 G HN 0.448 nan 8.290 nan 0.000 0.522 69 Y N 1.978 122.275 120.300 -0.005 0.000 2.477 69 Y HA 0.510 5.113 4.550 0.088 0.000 0.349 69 Y C 1.414 177.292 175.900 -0.036 0.000 0.977 69 Y CA -0.120 57.967 58.100 -0.021 0.000 1.214 69 Y CB 1.058 39.508 38.460 -0.017 0.000 1.124 69 Y HN 0.310 nan 8.280 nan 0.000 0.521 70 G N 1.843 110.666 108.800 0.038 0.000 2.491 70 G HA2 0.382 4.395 3.960 0.088 0.000 0.242 70 G HA3 0.382 4.395 3.960 0.088 0.000 0.242 70 G C 0.427 175.304 174.900 -0.040 0.000 1.266 70 G CA -0.136 44.953 45.100 -0.018 0.000 0.844 70 G HN 0.798 nan 8.290 nan 0.000 0.571 71 G N -0.737 108.007 108.800 -0.093 0.000 2.522 71 G HA2 0.513 4.526 3.960 0.088 0.000 0.304 71 G HA3 0.513 4.526 3.960 0.088 0.000 0.304 71 G C -0.211 174.609 174.900 -0.133 0.000 1.210 71 G CA -0.814 44.214 45.100 -0.120 0.000 0.960 71 G HN 0.604 nan 8.290 nan 0.000 0.497 72 I N 2.081 122.573 120.570 -0.130 0.000 2.833 72 I HA 0.206 4.429 4.170 0.088 0.000 0.286 72 I C -2.201 173.866 176.117 -0.082 0.000 1.287 72 I CA -1.645 59.587 61.300 -0.113 0.000 1.046 72 I CB 1.843 39.758 38.000 -0.142 0.000 1.612 72 I HN 0.221 nan 8.210 nan 0.000 0.585 73 P HA 0.041 nan 4.420 nan 0.000 0.266 73 P C 0.303 177.574 177.300 -0.049 0.000 1.215 73 P CA 0.317 63.360 63.100 -0.094 0.000 0.763 73 P CB 1.901 33.522 31.700 -0.132 0.000 0.806 74 A N 3.422 126.228 122.820 -0.024 0.000 2.226 74 A HA 0.541 4.914 4.320 0.088 0.000 0.207 74 A C 0.906 178.506 177.584 0.027 0.000 1.293 74 A CA 0.606 52.655 52.037 0.021 0.000 0.968 74 A CB 0.234 19.267 19.000 0.055 0.000 1.044 74 A HN 0.597 nan 8.150 nan 0.000 0.493 75 G N -1.352 107.449 108.800 0.001 0.000 2.696 75 G HA2 0.507 4.520 3.960 0.088 0.000 0.295 75 G HA3 0.507 4.520 3.960 0.088 0.000 0.295 75 G C -1.150 173.745 174.900 -0.008 0.000 1.398 75 G CA -0.268 44.840 45.100 0.012 0.000 0.920 75 G HN 0.369 nan 8.290 nan 0.000 0.492 76 C N 0.160 119.460 119.300 0.000 0.000 2.994 76 C HA 0.910 5.423 4.460 0.088 0.000 0.304 76 C C -0.892 174.139 174.990 0.068 0.000 1.273 76 C CA -0.948 58.071 59.018 0.001 0.000 1.537 76 C CB 2.111 29.810 27.740 -0.068 0.000 2.001 76 C HN 0.712 nan 8.230 nan 0.000 0.471 77 Q N 0.384 120.269 119.800 0.141 0.000 2.309 77 Q HA 0.358 4.751 4.340 0.088 0.000 0.273 77 Q C -1.192 175.050 176.000 0.403 0.000 1.040 77 Q CA -0.180 55.799 55.803 0.294 0.000 0.834 77 Q CB 2.124 31.003 28.738 0.235 0.000 1.345 77 Q HN 0.950 nan 8.270 nan 0.000 0.414 78 C N 1.799 121.358 119.300 0.432 0.000 2.365 78 C HA 0.421 4.934 4.460 0.088 0.000 0.351 78 C C 0.395 175.657 174.990 0.454 0.000 1.240 78 C CA -0.110 59.132 59.018 0.374 0.000 2.062 78 C CB 0.525 28.426 27.740 0.269 0.000 2.387 78 C HN 0.786 nan 8.230 nan 0.000 0.537 79 D N 1.826 122.483 120.400 0.428 0.000 2.360 79 D HA 0.202 4.895 4.640 0.088 0.000 0.242 79 D C 1.016 177.313 176.300 -0.005 0.000 1.184 79 D CA -0.031 54.130 54.000 0.268 0.000 0.930 79 D CB 0.660 41.737 40.800 0.461 0.000 1.161 79 D HN 0.694 nan 8.370 nan 0.000 0.447 80 R N 0.534 120.880 120.500 -0.256 0.000 2.087 80 R HA 0.001 4.394 4.340 0.088 0.000 0.213 80 R C 0.719 176.903 176.300 -0.193 0.000 1.137 80 R CA 0.319 56.159 56.100 -0.433 0.000 1.022 80 R CB 0.060 29.689 30.300 -1.118 0.000 0.920 80 R HN 0.406 nan 8.270 nan 0.000 0.451 81 D N 0.515 120.846 120.400 -0.115 0.000 2.348 81 D HA 0.056 4.749 4.640 0.088 0.000 0.216 81 D C -0.208 176.114 176.300 0.036 0.000 0.970 81 D CA 0.780 54.766 54.000 -0.022 0.000 0.889 81 D CB 0.570 41.374 40.800 0.008 0.000 0.912 81 D HN 0.278 nan 8.370 nan 0.000 0.524 82 A N 0.075 122.929 122.820 0.058 0.000 2.549 82 A HA 0.321 4.694 4.320 0.088 0.000 0.297 82 A C -0.640 176.994 177.584 0.084 0.000 1.061 82 A CA -0.740 51.343 52.037 0.076 0.000 0.690 82 A CB 1.051 20.109 19.000 0.098 0.000 1.287 82 A HN -0.013 nan 8.150 nan 0.000 0.402 83 N N 1.900 120.642 118.700 0.070 0.000 2.895 83 N HA 0.138 4.931 4.740 0.088 0.000 0.277 83 N C -0.398 175.147 175.510 0.058 0.000 1.185 83 N CA 0.110 53.205 53.050 0.075 0.000 1.106 83 N CB 0.074 38.607 38.487 0.077 0.000 1.422 83 N HN 0.729 nan 8.380 nan 0.000 0.521 84 Q N 1.851 121.697 119.800 0.077 0.000 2.456 84 Q HA 0.475 4.868 4.340 0.088 0.000 0.283 84 Q C -1.347 174.690 176.000 0.062 0.000 1.084 84 Q CA -0.961 54.855 55.803 0.022 0.000 0.801 84 Q CB 1.635 30.375 28.738 0.003 0.000 1.434 84 Q HN 0.212 nan 8.270 nan 0.000 0.419 85 L N 1.782 122.970 121.223 -0.058 0.000 2.307 85 L HA 0.521 4.914 4.340 0.088 0.000 0.284 85 L C -0.909 175.941 176.870 -0.033 0.000 1.023 85 L CA -0.723 54.111 54.840 -0.010 0.000 0.810 85 L CB 0.886 42.826 42.059 -0.197 0.000 1.231 85 L HN 0.594 nan 8.230 nan 0.000 0.423 86 F N 2.529 122.512 119.950 0.054 0.000 2.411 86 F HA 0.413 4.993 4.527 0.088 0.000 0.350 86 F C 0.103 175.859 175.800 -0.073 0.000 1.114 86 F CA -0.490 57.507 58.000 -0.005 0.000 1.135 86 F CB 1.577 40.570 39.000 -0.011 0.000 1.120 86 F HN 0.055 nan 8.300 nan 0.000 0.495 87 V N 3.721 123.625 119.914 -0.017 0.000 2.487 87 V HA 0.583 4.756 4.120 0.088 0.000 0.298 87 V C -0.115 175.937 176.094 -0.071 0.000 1.028 87 V CA -1.141 61.124 62.300 -0.057 0.000 0.860 87 V CB 1.509 33.262 31.823 -0.117 0.000 0.991 87 V HN 0.840 nan 8.190 nan 0.000 0.427 88 A N 3.432 126.219 122.820 -0.055 0.000 2.354 88 A HA 0.492 4.865 4.320 0.088 0.000 0.281 88 A C -0.151 177.395 177.584 -0.065 0.000 1.174 88 A CA -0.074 51.925 52.037 -0.062 0.000 0.828 88 A CB 0.088 19.062 19.000 -0.043 0.000 1.099 88 A HN 0.813 nan 8.150 nan 0.000 0.516 89 D N 3.281 123.635 120.400 -0.077 0.000 2.391 89 D HA 0.282 4.975 4.640 0.088 0.000 0.245 89 D C 0.817 177.093 176.300 -0.039 0.000 1.069 89 D CA -0.532 53.424 54.000 -0.074 0.000 0.831 89 D CB 1.092 41.826 40.800 -0.109 0.000 1.204 89 D HN 0.390 nan 8.370 nan 0.000 0.503 90 M N 2.562 122.158 119.600 -0.006 0.000 2.446 90 M HA -0.073 4.460 4.480 0.088 0.000 0.263 90 M C 1.310 177.666 176.300 0.092 0.000 1.066 90 M CA 1.059 56.406 55.300 0.078 0.000 1.087 90 M CB -0.249 32.444 32.600 0.155 0.000 1.406 90 M HN 0.311 nan 8.290 nan 0.000 0.459 91 R N -0.807 119.683 120.500 -0.017 0.000 2.310 91 R HA 0.311 4.704 4.340 0.088 0.000 0.199 91 R C 1.762 178.042 176.300 -0.033 0.000 0.891 91 R CA 0.482 56.567 56.100 -0.025 0.000 1.060 91 R CB 0.082 30.329 30.300 -0.089 0.000 1.188 91 R HN 0.356 nan 8.270 nan 0.000 0.607 92 L N -0.409 120.782 121.223 -0.054 0.000 2.693 92 L HA 0.304 4.697 4.340 0.088 0.000 0.235 92 L C 1.171 177.992 176.870 -0.082 0.000 1.127 92 L CA 0.404 55.208 54.840 -0.060 0.000 0.914 92 L CB 0.260 42.286 42.059 -0.054 0.000 1.193 92 L HN 0.316 nan 8.230 nan 0.000 0.502 93 G N 1.024 109.769 108.800 -0.091 0.000 2.650 93 G HA2 -0.265 3.748 3.960 0.088 0.000 0.264 93 G HA3 -0.265 3.748 3.960 0.088 0.000 0.264 93 G C -0.506 174.301 174.900 -0.155 0.000 1.263 93 G CA -0.209 44.808 45.100 -0.138 0.000 0.960 93 G HN 0.027 nan 8.290 nan 0.000 0.548 94 L N 1.403 122.508 121.223 -0.198 0.000 2.313 94 L HA 0.752 5.145 4.340 0.088 0.000 0.283 94 L C -0.295 176.467 176.870 -0.180 0.000 1.013 94 L CA -0.657 54.063 54.840 -0.201 0.000 0.816 94 L CB 1.032 42.910 42.059 -0.302 0.000 1.236 94 L HN 0.559 nan 8.230 nan 0.000 0.419 95 L N 4.867 126.001 121.223 -0.149 0.000 2.333 95 L HA 0.624 5.017 4.340 0.088 0.000 0.269 95 L C -0.721 176.010 176.870 -0.231 0.000 1.010 95 L CA -0.981 53.785 54.840 -0.124 0.000 0.818 95 L CB 2.391 44.386 42.059 -0.107 0.000 1.306 95 L HN 0.247 nan 8.230 nan 0.000 0.430 96 V N 2.701 122.467 119.914 -0.246 0.000 2.376 96 V HA 0.373 4.546 4.120 0.088 0.000 0.287 96 V C -0.274 175.711 176.094 -0.181 0.000 1.015 96 V CA -0.540 61.494 62.300 -0.443 0.000 0.834 96 V CB 2.038 33.497 31.823 -0.607 0.000 1.001 96 V HN 0.406 nan 8.190 nan 0.000 0.428 97 V N 5.161 124.975 119.914 -0.167 0.000 2.459 97 V HA 0.473 4.646 4.120 0.088 0.000 0.295 97 V C -0.068 175.970 176.094 -0.094 0.000 1.029 97 V CA -0.755 61.503 62.300 -0.070 0.000 0.874 97 V CB 1.800 33.559 31.823 -0.106 0.000 0.985 97 V HN 0.763 nan 8.190 nan 0.000 0.438 98 Q N 1.704 121.480 119.800 -0.041 0.000 2.256 98 Q HA 0.270 4.663 4.340 0.088 0.000 0.232 98 Q C 1.482 177.466 176.000 -0.027 0.000 0.965 98 Q CA 0.181 55.963 55.803 -0.035 0.000 0.908 98 Q CB 1.077 29.807 28.738 -0.012 0.000 1.209 98 Q HN 0.964 nan 8.270 nan 0.000 0.489 99 T N -2.474 112.079 114.554 -0.002 0.000 2.962 99 T HA -0.151 4.252 4.350 0.088 0.000 0.270 99 T C 0.814 175.550 174.700 0.060 0.000 1.088 99 T CA 1.382 63.511 62.100 0.048 0.000 1.127 99 T CB -0.105 68.819 68.868 0.094 0.000 0.883 99 T HN 0.601 nan 8.240 nan 0.000 0.493 100 D N 1.085 121.508 120.400 0.038 0.000 2.363 100 D HA 0.201 4.894 4.640 0.088 0.000 0.226 100 D C 1.687 178.009 176.300 0.036 0.000 1.020 100 D CA 0.666 54.687 54.000 0.035 0.000 0.892 100 D CB -0.796 40.018 40.800 0.023 0.000 0.900 100 D HN 0.626 nan 8.370 nan 0.000 0.531 101 G N -0.074 108.750 108.800 0.040 0.000 2.194 101 G HA2 -0.258 3.755 3.960 0.088 0.000 0.236 101 G HA3 -0.258 3.755 3.960 0.088 0.000 0.236 101 G C 0.503 175.459 174.900 0.094 0.000 0.987 101 G CA 0.387 45.518 45.100 0.052 0.000 0.635 101 G HN 0.787 nan 8.290 nan 0.000 0.520 102 T N -0.444 114.152 114.554 0.070 0.000 2.904 102 T HA 0.720 5.123 4.350 0.088 0.000 0.290 102 T C -0.051 174.724 174.700 0.125 0.000 1.018 102 T CA 0.273 62.413 62.100 0.067 0.000 1.075 102 T CB 1.803 70.659 68.868 -0.020 0.000 0.986 102 T HN 1.618 nan 8.240 nan 0.000 0.523 103 F N -1.642 118.262 119.950 -0.077 0.000 2.715 103 F HA 0.890 5.470 4.527 0.089 0.000 0.318 103 F C -1.297 174.443 175.800 -0.099 0.000 1.141 103 F CA -1.235 56.702 58.000 -0.105 0.000 0.950 103 F CB 1.446 40.380 39.000 -0.111 0.000 1.374 103 F HN 0.485 nan 8.300 nan 0.000 0.477 104 E N 0.590 120.718 120.200 -0.119 0.000 2.356 104 E HA 0.207 4.610 4.350 0.088 0.000 0.275 104 E C -1.813 174.780 176.600 -0.011 0.000 0.904 104 E CA -0.724 55.554 56.400 -0.204 0.000 0.757 104 E CB 2.581 32.186 29.700 -0.158 0.000 1.232 104 E HN 0.820 nan 8.360 nan 0.000 0.442 105 E N 3.181 123.358 120.200 -0.038 0.000 2.130 105 E HA 0.134 4.537 4.350 0.088 0.000 0.284 105 E C 0.935 177.483 176.600 -0.086 0.000 1.018 105 E CA -0.394 55.999 56.400 -0.011 0.000 0.817 105 E CB 0.529 30.234 29.700 0.008 0.000 1.078 105 E HN 0.333 nan 8.360 nan 0.000 0.396 106 I N 2.783 123.265 120.570 -0.146 0.000 2.202 106 I HA -0.050 4.173 4.170 0.088 0.000 0.242 106 I C 0.948 176.963 176.117 -0.169 0.000 1.091 106 I CA 1.063 62.238 61.300 -0.208 0.000 1.368 106 I CB -0.936 36.806 38.000 -0.431 0.000 1.058 106 I HN 0.432 nan 8.210 nan 0.000 0.410 107 A N 0.168 122.881 122.820 -0.179 0.000 2.459 107 A HA 0.487 4.860 4.320 0.088 0.000 0.296 107 A C 0.599 178.111 177.584 -0.121 0.000 1.039 107 A CA -0.590 51.365 52.037 -0.137 0.000 0.698 107 A CB 1.622 20.524 19.000 -0.163 0.000 1.261 107 A HN -0.060 nan 8.150 nan 0.000 0.405 108 K N 0.665 121.015 120.400 -0.082 0.000 2.242 108 K HA 0.174 4.547 4.320 0.088 0.000 0.200 108 K C 0.081 176.642 176.600 -0.064 0.000 1.050 108 K CA 1.131 57.375 56.287 -0.072 0.000 0.981 108 K CB 0.206 32.674 32.500 -0.053 0.000 0.795 108 K HN 0.703 nan 8.250 nan 0.000 0.477 109 K N 1.248 121.616 120.400 -0.053 0.000 2.482 109 K HA 0.132 4.505 4.320 0.088 0.000 0.257 109 K C -0.945 175.643 176.600 -0.021 0.000 0.969 109 K CA -0.796 55.474 56.287 -0.029 0.000 0.842 109 K CB 1.810 34.303 32.500 -0.011 0.000 1.359 109 K HN -0.078 nan 8.250 nan 0.000 0.441 110 D N -0.472 119.940 120.400 0.019 0.000 2.478 110 D HA -0.010 4.683 4.640 0.088 0.000 0.274 110 D C 0.983 177.317 176.300 0.057 0.000 1.234 110 D CA -0.434 53.602 54.000 0.060 0.000 1.069 110 D CB 0.224 41.140 40.800 0.194 0.000 1.113 110 D HN 0.400 nan 8.370 nan 0.000 0.571 111 S N -1.573 114.168 115.700 0.068 0.000 2.469 111 S HA -0.144 4.379 4.470 0.088 0.000 0.238 111 S C 1.027 175.646 174.600 0.032 0.000 0.998 111 S CA 0.571 58.796 58.200 0.042 0.000 0.957 111 S CB -0.395 62.825 63.200 0.033 0.000 0.764 111 S HN 0.465 nan 8.310 nan 0.000 0.514 112 E N 0.681 120.905 120.200 0.039 0.000 2.444 112 E HA 0.253 4.656 4.350 0.088 0.000 0.191 112 E C 1.322 177.936 176.600 0.023 0.000 1.041 112 E CA 0.422 56.838 56.400 0.027 0.000 0.883 112 E CB 0.068 29.784 29.700 0.027 0.000 1.024 112 E HN 0.678 nan 8.360 nan 0.000 0.470 113 G N 2.076 110.891 108.800 0.024 0.000 2.184 113 G HA2 -0.346 3.667 3.960 0.088 0.000 0.264 113 G HA3 -0.346 3.667 3.960 0.088 0.000 0.264 113 G C 0.439 175.349 174.900 0.017 0.000 0.975 113 G CA 0.273 45.382 45.100 0.015 0.000 0.642 113 G HN 0.228 nan 8.290 nan 0.000 0.536 114 R N 0.270 120.788 120.500 0.030 0.000 2.539 114 R HA 0.423 4.816 4.340 0.088 0.000 0.275 114 R C 0.642 176.962 176.300 0.033 0.000 1.077 114 R CA -0.836 55.284 56.100 0.034 0.000 1.097 114 R CB 0.435 30.766 30.300 0.052 0.000 1.018 114 R HN 0.064 nan 8.270 nan 0.000 0.483 115 R N 1.845 122.356 120.500 0.018 0.000 2.623 115 R HA -0.030 4.363 4.340 0.088 0.000 0.271 115 R C 0.304 176.617 176.300 0.021 0.000 1.043 115 R CA -0.103 55.998 56.100 0.003 0.000 1.083 115 R CB 0.113 30.406 30.300 -0.011 0.000 0.974 115 R HN 0.440 nan 8.270 nan 0.000 0.436 116 M N 2.048 121.633 119.600 -0.026 0.000 2.243 116 M HA 0.028 4.561 4.480 0.088 0.000 0.341 116 M C -0.079 176.210 176.300 -0.019 0.000 1.130 116 M CA 0.857 56.114 55.300 -0.072 0.000 1.162 116 M CB 0.585 33.082 32.600 -0.172 0.000 1.497 116 M HN 0.349 nan 8.290 nan 0.000 0.456 117 Q N 1.911 121.729 119.800 0.031 0.000 2.226 117 Q HA 0.582 4.975 4.340 0.088 0.000 0.256 117 Q C -0.042 175.978 176.000 0.033 0.000 0.962 117 Q CA -0.655 55.208 55.803 0.100 0.000 0.887 117 Q CB 1.309 30.193 28.738 0.244 0.000 1.282 117 Q HN 0.972 nan 8.270 nan 0.000 0.449 118 G N 0.536 109.375 108.800 0.064 0.000 2.398 118 G HA2 0.223 4.236 3.960 0.088 0.000 0.246 118 G HA3 0.223 4.236 3.960 0.088 0.000 0.246 118 G C -0.409 174.500 174.900 0.015 0.000 1.289 118 G CA -0.281 44.847 45.100 0.047 0.000 0.869 118 G HN 0.575 nan 8.290 nan 0.000 0.543 119 C N 2.111 121.396 119.300 -0.024 0.000 2.358 119 C HA 0.469 4.982 4.460 0.088 0.000 0.354 119 C C 1.508 176.472 174.990 -0.044 0.000 1.183 119 C CA -0.745 58.248 59.018 -0.041 0.000 2.150 119 C CB 1.867 29.569 27.740 -0.063 0.000 2.361 119 C HN 0.948 nan 8.230 nan 0.000 0.535 120 N N -0.124 118.538 118.700 -0.063 0.000 2.612 120 N HA 0.076 4.869 4.740 0.088 0.000 0.224 120 N C -0.627 174.878 175.510 -0.009 0.000 1.051 120 N CA 0.551 53.579 53.050 -0.036 0.000 0.889 120 N CB 0.563 39.001 38.487 -0.082 0.000 1.449 120 N HN 0.795 nan 8.380 nan 0.000 0.442 121 D N -0.421 119.966 120.400 -0.021 0.000 2.583 121 D HA 0.446 5.139 4.640 0.088 0.000 0.248 121 D C -1.182 175.111 176.300 -0.011 0.000 1.209 121 D CA -0.277 53.723 54.000 0.001 0.000 0.848 121 D CB 2.371 43.185 40.800 0.024 0.000 1.431 121 D HN 0.329 nan 8.370 nan 0.000 0.436 122 C N 0.103 119.403 119.300 -0.001 0.000 3.173 122 C HA 1.035 5.548 4.460 0.088 0.000 0.310 122 C C -1.134 173.859 174.990 0.005 0.000 1.306 122 C CA -0.867 58.135 59.018 -0.027 0.000 1.426 122 C CB 0.765 28.442 27.740 -0.106 0.000 1.800 122 C HN 0.690 nan 8.230 nan 0.000 0.470 123 A N 1.214 124.043 122.820 0.015 0.000 2.408 123 A HA 0.761 5.134 4.320 0.088 0.000 0.295 123 A C -1.194 176.473 177.584 0.138 0.000 1.040 123 A CA -0.223 51.879 52.037 0.108 0.000 0.707 123 A CB 0.693 19.771 19.000 0.131 0.000 1.235 123 A HN 0.865 nan 8.150 nan 0.000 0.418 124 F N 2.159 122.204 119.950 0.158 0.000 2.412 124 F HA 0.348 4.929 4.527 0.090 0.000 0.348 124 F C 0.809 176.690 175.800 0.134 0.000 1.102 124 F CA -0.035 57.994 58.000 0.047 0.000 1.196 124 F CB 1.306 40.299 39.000 -0.010 0.000 1.144 124 F HN 0.789 nan 8.300 nan 0.000 0.541 125 D N 1.807 122.432 120.400 0.375 0.000 2.432 125 D HA 0.062 4.755 4.640 0.088 0.000 0.258 125 D C 0.395 176.878 176.300 0.303 0.000 1.146 125 D CA -0.360 53.868 54.000 0.380 0.000 1.015 125 D CB 0.287 41.326 40.800 0.397 0.000 1.107 125 D HN 0.594 nan 8.370 nan 0.000 0.529 126 Y N -1.030 119.448 120.300 0.297 0.000 2.574 126 Y HA -0.070 4.534 4.550 0.090 0.000 0.294 126 Y C 1.582 177.555 175.900 0.121 0.000 1.142 126 Y CA 0.081 58.243 58.100 0.105 0.000 1.314 126 Y CB 0.262 38.617 38.460 -0.176 0.000 0.991 126 Y HN 0.313 nan 8.280 nan 0.000 0.555 127 E N -0.382 119.956 120.200 0.230 0.000 2.489 127 E HA 0.045 4.448 4.350 0.088 0.000 0.193 127 E C 1.748 178.329 176.600 -0.032 0.000 1.057 127 E CA 0.690 57.160 56.400 0.117 0.000 0.866 127 E CB 0.263 30.038 29.700 0.124 0.000 0.916 127 E HN 0.571 nan 8.360 nan 0.000 0.500 128 G N 1.642 110.254 108.800 -0.314 0.000 2.176 128 G HA2 -0.221 3.792 3.960 0.088 0.000 0.253 128 G HA3 -0.221 3.792 3.960 0.088 0.000 0.253 128 G C 0.147 174.880 174.900 -0.279 0.000 0.979 128 G CA -0.130 44.560 45.100 -0.682 0.000 0.641 128 G HN 0.154 nan 8.290 nan 0.000 0.530 129 N N 0.151 118.778 118.700 -0.122 0.000 2.472 129 N HA 0.481 5.274 4.740 0.088 0.000 0.277 129 N C -0.433 174.952 175.510 -0.208 0.000 1.081 129 N CA -0.275 52.656 53.050 -0.199 0.000 0.973 129 N CB 1.875 40.199 38.487 -0.272 0.000 1.105 129 N HN 0.255 nan 8.380 nan 0.000 0.470 130 L N 3.350 124.334 121.223 -0.398 0.000 2.262 130 L HA 0.413 4.806 4.340 0.088 0.000 0.288 130 L C -1.285 175.289 176.870 -0.494 0.000 1.035 130 L CA -0.644 53.878 54.840 -0.530 0.000 0.820 130 L CB 0.197 41.792 42.059 -0.773 0.000 1.204 130 L HN 0.420 nan 8.230 nan 0.000 0.424 131 W N 6.853 128.053 121.300 -0.166 0.000 2.331 131 W HA 0.589 5.301 4.660 0.087 0.000 0.306 131 W C -0.433 176.017 176.519 -0.115 0.000 1.162 131 W CA -0.256 57.019 57.345 -0.117 0.000 1.232 131 W CB 0.525 29.912 29.460 -0.122 0.000 1.235 131 W HN 0.289 nan 8.180 nan 0.000 0.479 132 I N 3.345 123.961 120.570 0.076 0.000 2.465 132 I HA 0.346 4.569 4.170 0.088 0.000 0.291 132 I C 0.338 176.482 176.117 0.044 0.000 1.014 132 I CA -1.087 60.235 61.300 0.037 0.000 1.093 132 I CB 1.898 39.909 38.000 0.019 0.000 1.267 132 I HN 0.302 nan 8.210 nan 0.000 0.431 133 T N 2.195 116.736 114.554 -0.022 0.000 2.856 133 T HA 0.716 5.119 4.350 0.088 0.000 0.292 133 T C -0.053 174.609 174.700 -0.063 0.000 0.980 133 T CA -0.733 61.309 62.100 -0.096 0.000 1.091 133 T CB 1.620 70.394 68.868 -0.156 0.000 0.936 133 T HN 0.716 nan 8.240 nan 0.000 0.503 134 A N 4.721 127.502 122.820 -0.065 0.000 2.842 134 A HA 0.560 4.933 4.320 0.088 0.000 0.339 134 A C -1.631 175.867 177.584 -0.144 0.000 1.177 134 A CA -1.528 50.503 52.037 -0.009 0.000 0.797 134 A CB 0.775 19.942 19.000 0.278 0.000 1.094 134 A HN 0.689 nan 8.150 nan 0.000 0.474 135 P HA 0.031 nan 4.420 nan 0.000 0.225 135 P C 0.815 177.873 177.300 -0.403 0.000 1.156 135 P CA 1.095 63.818 63.100 -0.628 0.000 0.787 135 P CB 0.314 31.097 31.700 -1.528 0.000 0.802 136 A N 0.319 123.049 122.820 -0.150 0.000 2.246 136 A HA 0.578 4.951 4.320 0.088 0.000 0.291 136 A C 1.064 178.795 177.584 0.244 0.000 1.103 136 A CA -0.019 52.048 52.037 0.050 0.000 0.844 136 A CB -0.312 18.783 19.000 0.158 0.000 1.136 136 A HN 0.189 nan 8.150 nan 0.000 0.500 137 G N -0.984 107.994 108.800 0.296 0.000 2.546 137 G HA2 0.443 4.456 3.960 0.088 0.000 0.239 137 G HA3 0.443 4.456 3.960 0.088 0.000 0.239 137 G C -0.221 174.749 174.900 0.117 0.000 1.476 137 G CA -0.540 44.691 45.100 0.219 0.000 1.064 137 G HN 0.807 nan 8.290 nan 0.000 0.561 138 E N -0.387 119.836 120.200 0.038 0.000 2.413 138 E HA 0.243 4.646 4.350 0.088 0.000 0.263 138 E C 0.809 177.425 176.600 0.027 0.000 1.015 138 E CA -0.338 56.076 56.400 0.023 0.000 0.916 138 E CB 1.154 30.845 29.700 -0.016 0.000 0.947 138 E HN 0.397 nan 8.360 nan 0.000 0.440 139 V N 0.295 120.207 119.914 -0.002 0.000 3.432 139 V HA 0.278 4.451 4.120 0.088 0.000 0.304 139 V C 0.563 176.607 176.094 -0.083 0.000 1.107 139 V CA -0.555 61.729 62.300 -0.026 0.000 1.153 139 V CB 0.358 32.144 31.823 -0.061 0.000 1.072 139 V HN 0.759 nan 8.190 nan 0.000 0.485 140 A N 2.801 125.539 122.820 -0.135 0.000 2.547 140 A HA 0.354 4.727 4.320 0.088 0.000 0.233 140 A C -0.563 176.783 177.584 -0.396 0.000 1.067 140 A CA -0.178 51.650 52.037 -0.350 0.000 0.763 140 A CB -0.651 18.094 19.000 -0.425 0.000 1.007 140 A HN 0.956 nan 8.150 nan 0.000 0.506 141 P HA 0.092 nan 4.420 nan 0.000 0.242 141 P C 0.455 177.573 177.300 -0.302 0.000 1.197 141 P CA 0.884 63.509 63.100 -0.792 0.000 0.765 141 P CB -0.309 31.081 31.700 -0.516 0.000 0.936 142 A N 0.844 123.561 122.820 -0.172 0.000 2.483 142 A HA 0.057 4.430 4.320 0.088 0.000 0.238 142 A C 0.132 177.725 177.584 0.015 0.000 1.070 142 A CA -0.086 51.917 52.037 -0.056 0.000 0.770 142 A CB -0.496 18.478 19.000 -0.043 0.000 1.008 142 A HN 0.065 nan 8.150 nan 0.000 0.497 143 D N 0.107 120.534 120.400 0.045 0.000 2.493 143 D HA 0.072 4.765 4.640 0.088 0.000 0.240 143 D C -0.046 176.339 176.300 0.142 0.000 1.142 143 D CA 0.641 54.699 54.000 0.097 0.000 0.872 143 D CB 0.060 40.898 40.800 0.062 0.000 1.173 143 D HN 0.424 nan 8.370 nan 0.000 0.467 144 Y N 3.078 123.406 120.300 0.047 0.000 2.610 144 Y HA 0.177 4.783 4.550 0.093 0.000 0.332 144 Y C -0.216 175.732 175.900 0.080 0.000 1.201 144 Y CA 0.385 58.522 58.100 0.062 0.000 1.465 144 Y CB 0.425 38.928 38.460 0.073 0.000 1.283 144 Y HN 0.278 nan 8.280 nan 0.000 0.563 145 T N 6.829 121.177 114.554 -0.342 0.000 2.923 145 T HA 0.463 4.866 4.350 0.088 0.000 0.311 145 T C -1.469 173.094 174.700 -0.228 0.000 1.183 145 T CA -1.060 60.897 62.100 -0.238 0.000 1.020 145 T CB 1.594 70.427 68.868 -0.058 0.000 1.165 145 T HN 0.736 nan 8.240 nan 0.000 0.482 146 R N -0.356 120.132 120.500 -0.019 0.000 2.673 146 R HA 0.645 5.038 4.340 0.088 0.000 0.281 146 R C -0.089 176.214 176.300 0.005 0.000 0.991 146 R CA -0.866 55.247 56.100 0.023 0.000 0.896 146 R CB 1.149 31.481 30.300 0.053 0.000 1.201 146 R HN 0.589 nan 8.270 nan 0.000 0.457 147 S N 3.037 118.494 115.700 -0.405 0.000 2.871 147 S HA 0.035 4.558 4.470 0.088 0.000 0.254 147 S C 1.035 175.597 174.600 -0.063 0.000 1.088 147 S CA -0.508 57.302 58.200 -0.651 0.000 1.166 147 S CB -0.034 62.508 63.200 -1.097 0.000 0.826 147 S HN 0.614 nan 8.310 nan 0.000 0.471 148 M N 1.132 120.786 119.600 0.091 0.000 2.319 148 M HA 0.008 4.541 4.480 0.088 0.000 0.265 148 M C 1.986 178.291 176.300 0.008 0.000 1.068 148 M CA 1.533 56.850 55.300 0.028 0.000 1.118 148 M CB -0.861 31.684 32.600 -0.091 0.000 1.395 148 M HN 0.580 nan 8.290 nan 0.000 0.435 149 Q N -1.084 118.728 119.800 0.020 0.000 2.462 149 Q HA 0.078 4.471 4.340 0.088 0.000 0.224 149 Q C 0.092 176.119 176.000 0.044 0.000 0.911 149 Q CA 0.246 56.069 55.803 0.034 0.000 0.925 149 Q CB 0.753 29.520 28.738 0.049 0.000 1.063 149 Q HN 0.269 nan 8.270 nan 0.000 0.572 150 E N 1.380 121.620 120.200 0.066 0.000 2.222 150 E HA 0.249 4.652 4.350 0.088 0.000 0.272 150 E C -0.778 175.821 176.600 -0.000 0.000 0.982 150 E CA -0.350 56.116 56.400 0.110 0.000 0.842 150 E CB 1.209 31.085 29.700 0.293 0.000 1.144 150 E HN 0.014 nan 8.360 nan 0.000 0.397 151 K N 2.112 122.537 120.400 0.041 0.000 2.222 151 K HA 0.165 4.538 4.320 0.088 0.000 0.243 151 K C -0.024 176.608 176.600 0.054 0.000 1.160 151 K CA -0.095 56.179 56.287 -0.023 0.000 1.090 151 K CB -0.403 32.073 32.500 -0.040 0.000 1.694 151 K HN 0.375 nan 8.250 nan 0.000 0.361 152 F N -2.072 117.880 119.950 0.005 0.000 2.772 152 F HA 0.355 4.942 4.527 0.099 0.000 0.316 152 F C 0.555 176.354 175.800 -0.002 0.000 1.114 152 F CA -1.164 56.832 58.000 -0.007 0.000 1.191 152 F CB 0.005 38.998 39.000 -0.011 0.000 1.065 152 F HN 0.068 nan 8.300 nan 0.000 0.534 153 G N 1.071 109.750 108.800 -0.202 0.000 2.432 153 G HA2 0.464 4.477 3.960 0.088 0.000 0.257 153 G HA3 0.464 4.477 3.960 0.088 0.000 0.257 153 G C -0.563 174.344 174.900 0.011 0.000 1.238 153 G CA -0.106 44.904 45.100 -0.150 0.000 0.838 153 G HN 0.309 nan 8.290 nan 0.000 0.547 154 S N 0.088 115.761 115.700 -0.045 0.000 2.715 154 S HA 0.703 5.226 4.470 0.088 0.000 0.307 154 S C -0.595 173.866 174.600 -0.232 0.000 1.119 154 S CA -0.645 57.483 58.200 -0.121 0.000 0.937 154 S CB 1.482 64.524 63.200 -0.263 0.000 1.150 154 S HN 0.426 nan 8.310 nan 0.000 0.521 155 I N 1.676 122.052 120.570 -0.323 0.000 2.498 155 I HA 0.453 4.676 4.170 0.088 0.000 0.290 155 I C -1.358 174.539 176.117 -0.366 0.000 1.032 155 I CA -0.509 60.630 61.300 -0.268 0.000 1.073 155 I CB 1.063 38.935 38.000 -0.214 0.000 1.251 155 I HN 0.624 nan 8.210 nan 0.000 0.426 156 Y N 3.616 123.882 120.300 -0.057 0.000 2.598 156 Y HA 0.571 5.176 4.550 0.091 0.000 0.340 156 Y C 0.091 175.908 175.900 -0.139 0.000 1.038 156 Y CA -0.619 57.437 58.100 -0.074 0.000 1.100 156 Y CB 2.124 40.544 38.460 -0.067 0.000 1.281 156 Y HN 0.581 nan 8.280 nan 0.000 0.488 157 C N 3.179 122.447 119.300 -0.053 0.000 2.478 157 C HA 0.500 5.013 4.460 0.088 0.000 0.334 157 C C -1.307 173.536 174.990 -0.245 0.000 1.106 157 C CA -0.923 57.828 59.018 -0.445 0.000 1.363 157 C CB -1.469 25.719 27.740 -0.921 0.000 1.941 157 C HN 0.666 nan 8.230 nan 0.000 0.436 158 F N 6.824 126.553 119.950 -0.369 0.000 2.375 158 F HA 0.471 5.050 4.527 0.087 0.000 0.362 158 F C 0.976 176.610 175.800 -0.276 0.000 1.129 158 F CA -0.100 57.750 58.000 -0.250 0.000 1.154 158 F CB 0.880 39.764 39.000 -0.193 0.000 1.205 158 F HN 0.736 nan 8.300 nan 0.000 0.513 159 T N 0.763 114.908 114.554 -0.682 0.000 2.849 159 T HA 0.167 4.570 4.350 0.088 0.000 0.284 159 T C 1.511 175.848 174.700 -0.605 0.000 1.004 159 T CA 0.061 61.828 62.100 -0.556 0.000 1.021 159 T CB 1.099 69.746 68.868 -0.367 0.000 1.013 159 T HN 0.664 nan 8.240 nan 0.000 0.527 160 T N -1.222 113.125 114.554 -0.345 0.000 2.849 160 T HA -0.149 4.254 4.350 0.088 0.000 0.270 160 T C 1.135 175.711 174.700 -0.207 0.000 1.066 160 T CA 1.305 63.265 62.100 -0.232 0.000 1.130 160 T CB -0.606 68.183 68.868 -0.132 0.000 0.864 160 T HN 0.838 nan 8.240 nan 0.000 0.481 161 D N 1.021 121.291 120.400 -0.217 0.000 2.336 161 D HA 0.228 4.921 4.640 0.088 0.000 0.228 161 D C 1.392 177.587 176.300 -0.175 0.000 1.120 161 D CA 0.295 54.205 54.000 -0.151 0.000 0.839 161 D CB -0.716 40.022 40.800 -0.104 0.000 0.932 161 D HN 0.611 nan 8.370 nan 0.000 0.509 162 G N 0.789 109.389 108.800 -0.334 0.000 2.176 162 G HA2 -0.255 3.758 3.960 0.088 0.000 0.252 162 G HA3 -0.255 3.758 3.960 0.088 0.000 0.252 162 G C -0.143 174.657 174.900 -0.166 0.000 1.024 162 G CA -0.229 44.689 45.100 -0.304 0.000 0.755 162 G HN 0.348 nan 8.290 nan 0.000 0.507 163 Q N -0.885 118.756 119.800 -0.264 0.000 2.257 163 Q HA 0.615 5.008 4.340 0.088 0.000 0.255 163 Q C 0.145 176.168 176.000 0.038 0.000 0.920 163 Q CA -0.790 54.970 55.803 -0.071 0.000 0.927 163 Q CB 1.588 30.272 28.738 -0.089 0.000 1.229 163 Q HN 0.341 nan 8.270 nan 0.000 0.433 164 M N 4.291 123.998 119.600 0.178 0.000 2.289 164 M HA 0.345 4.878 4.480 0.088 0.000 0.354 164 M C -1.341 175.052 176.300 0.155 0.000 1.210 164 M CA 0.020 55.448 55.300 0.213 0.000 1.174 164 M CB -0.154 32.507 32.600 0.101 0.000 1.297 164 M HN 0.478 nan 8.290 nan 0.000 0.423 165 I N 3.226 123.869 120.570 0.122 0.000 2.315 165 I HA 0.241 4.464 4.170 0.088 0.000 0.291 165 I C 0.173 176.364 176.117 0.123 0.000 1.006 165 I CA -0.591 60.762 61.300 0.088 0.000 1.265 165 I CB 1.321 39.309 38.000 -0.021 0.000 1.387 165 I HN 0.571 nan 8.210 nan 0.000 0.475 166 Q N 5.400 125.251 119.800 0.085 0.000 2.296 166 Q HA 0.125 4.518 4.340 0.088 0.000 0.263 166 Q C 0.717 176.629 176.000 -0.147 0.000 1.026 166 Q CA -0.307 55.374 55.803 -0.203 0.000 0.912 166 Q CB 1.199 29.790 28.738 -0.246 0.000 1.198 166 Q HN 0.760 nan 8.270 nan 0.000 0.407 167 V N 0.228 120.041 119.914 -0.168 0.000 3.471 167 V HA 0.314 4.487 4.120 0.088 0.000 0.258 167 V C 0.241 176.267 176.094 -0.112 0.000 1.192 167 V CA 0.490 62.727 62.300 -0.103 0.000 1.116 167 V CB 0.421 32.217 31.823 -0.045 0.000 0.792 167 V HN 0.695 nan 8.190 nan 0.000 0.459 168 D N -2.224 118.101 120.400 -0.126 0.000 2.755 168 D HA 0.544 5.237 4.640 0.088 0.000 0.277 168 D C -0.818 175.475 176.300 -0.012 0.000 1.261 168 D CA 0.501 54.486 54.000 -0.024 0.000 0.759 168 D CB 2.010 42.875 40.800 0.110 0.000 1.279 168 D HN 0.159 nan 8.370 nan 0.000 0.420 169 T N -0.882 113.700 114.554 0.047 0.000 2.637 169 T HA 0.619 5.022 4.350 0.088 0.000 0.303 169 T C -1.102 173.573 174.700 -0.041 0.000 1.288 169 T CA 1.115 63.247 62.100 0.052 0.000 1.040 169 T CB 0.290 69.146 68.868 -0.020 0.000 1.644 169 T HN 1.393 nan 8.240 nan 0.000 0.480 170 A N 0.201 122.993 122.820 -0.047 0.000 2.914 170 A HA -0.058 4.315 4.320 0.088 0.000 0.280 170 A C -0.291 177.107 177.584 -0.310 0.000 1.447 170 A CA 0.918 52.864 52.037 -0.152 0.000 0.759 170 A CB -2.723 16.156 19.000 -0.202 0.000 1.034 170 A HN 0.591 nan 8.150 nan 0.000 0.529 171 F N -0.836 119.008 119.950 -0.177 0.000 2.458 171 F HA 0.536 5.115 4.527 0.086 0.000 0.330 171 F C 0.963 176.664 175.800 -0.166 0.000 1.082 171 F CA -0.173 57.706 58.000 -0.200 0.000 0.995 171 F CB 1.507 40.379 39.000 -0.213 0.000 1.170 171 F HN 0.333 nan 8.300 nan 0.000 0.478 172 Q N 3.570 123.438 119.800 0.113 0.000 2.673 172 Q HA 0.236 4.629 4.340 0.088 0.000 0.224 172 Q C -1.110 174.996 176.000 0.176 0.000 1.226 172 Q CA -0.476 55.369 55.803 0.070 0.000 1.019 172 Q CB -0.183 28.600 28.738 0.076 0.000 1.312 172 Q HN 0.690 nan 8.270 nan 0.000 0.566 173 F N 2.732 122.628 119.950 -0.090 0.000 2.659 173 F HA -0.162 4.410 4.527 0.074 0.000 0.368 173 F C -2.304 173.466 175.800 -0.050 0.000 1.083 173 F CA -0.398 57.547 58.000 -0.091 0.000 1.195 173 F CB -0.242 38.708 39.000 -0.084 0.000 1.616 173 F HN 0.434 nan 8.300 nan 0.000 0.801 174 P HA 0.062 nan 4.420 nan 0.000 0.267 174 P C -0.225 176.956 177.300 -0.198 0.000 1.205 174 P CA 0.311 63.272 63.100 -0.232 0.000 0.765 174 P CB 1.385 32.796 31.700 -0.482 0.000 0.828 175 N N 2.319 120.992 118.700 -0.045 0.000 2.690 175 N HA 0.155 4.948 4.740 0.088 0.000 0.187 175 N C 0.705 176.215 175.510 -0.001 0.000 1.295 175 N CA 0.201 53.269 53.050 0.030 0.000 1.100 175 N CB -0.296 38.303 38.487 0.187 0.000 1.336 175 N HN 0.408 nan 8.380 nan 0.000 0.458 176 G N 0.862 109.679 108.800 0.027 0.000 2.594 176 G HA2 0.448 4.461 3.960 0.088 0.000 0.243 176 G HA3 0.448 4.461 3.960 0.088 0.000 0.243 176 G C -0.494 174.382 174.900 -0.039 0.000 1.229 176 G CA -0.082 45.024 45.100 0.010 0.000 0.843 176 G HN 0.466 nan 8.290 nan 0.000 0.578 177 I N -0.219 120.327 120.570 -0.041 0.000 2.787 177 I HA 0.644 4.867 4.170 0.088 0.000 0.294 177 I C -0.777 175.301 176.117 -0.064 0.000 1.365 177 I CA -0.779 60.478 61.300 -0.071 0.000 1.029 177 I CB 1.976 39.950 38.000 -0.043 0.000 1.313 177 I HN 0.856 nan 8.210 nan 0.000 0.431 178 A N 5.763 128.510 122.820 -0.122 0.000 2.606 178 A HA 0.812 5.185 4.320 0.088 0.000 0.293 178 A C -1.990 175.553 177.584 -0.069 0.000 1.082 178 A CA -0.525 51.468 52.037 -0.072 0.000 0.685 178 A CB 1.990 20.844 19.000 -0.243 0.000 1.284 178 A HN 0.405 nan 8.150 nan 0.000 0.408 179 V N 1.492 121.411 119.914 0.007 0.000 2.495 179 V HA 0.548 4.721 4.120 0.088 0.000 0.298 179 V C 0.301 176.186 176.094 -0.347 0.000 1.031 179 V CA -0.611 61.527 62.300 -0.270 0.000 0.871 179 V CB 1.553 33.129 31.823 -0.412 0.000 0.988 179 V HN 0.906 nan 8.190 nan 0.000 0.432 180 R N 3.589 123.739 120.500 -0.583 0.000 2.297 180 R HA 0.448 4.841 4.340 0.088 0.000 0.308 180 R C -0.828 175.012 176.300 -0.766 0.000 1.029 180 R CA -0.474 55.133 56.100 -0.823 0.000 0.929 180 R CB 0.620 30.416 30.300 -0.840 0.000 1.046 180 R HN 0.802 nan 8.270 nan 0.000 0.461 181 H N 3.748 122.641 119.070 -0.295 0.000 2.621 181 H HA 0.291 4.901 4.556 0.090 0.000 0.360 181 H C 0.237 175.682 175.328 0.196 0.000 1.163 181 H CA -0.795 55.242 56.048 -0.018 0.000 1.194 181 H CB 1.680 31.336 29.762 -0.176 0.000 1.649 181 H HN 0.356 nan 8.280 nan 0.000 0.532 182 M N 1.210 120.996 119.600 0.311 0.000 2.163 182 M HA 0.013 4.546 4.480 0.088 0.000 0.305 182 M C 1.340 177.713 176.300 0.121 0.000 1.166 182 M CA -0.293 55.053 55.300 0.076 0.000 1.132 182 M CB 0.257 32.809 32.600 -0.079 0.000 1.413 182 M HN 0.534 nan 8.290 nan 0.000 0.478 183 N N 1.595 120.332 118.700 0.061 0.000 2.272 183 N HA -0.163 4.630 4.740 0.088 0.000 0.185 183 N C 0.708 176.265 175.510 0.079 0.000 1.014 183 N CA 1.307 54.400 53.050 0.071 0.000 0.870 183 N CB -0.364 38.148 38.487 0.041 0.000 0.975 183 N HN 0.573 nan 8.380 nan 0.000 0.433 184 D N -1.330 119.111 120.400 0.068 0.000 2.349 184 D HA 0.127 4.820 4.640 0.088 0.000 0.224 184 D C 1.178 177.537 176.300 0.099 0.000 1.029 184 D CA 0.570 54.609 54.000 0.065 0.000 0.879 184 D CB -0.367 40.456 40.800 0.039 0.000 0.906 184 D HN 0.222 nan 8.370 nan 0.000 0.528 185 G N 0.462 109.365 108.800 0.172 0.000 2.176 185 G HA2 -0.316 3.697 3.960 0.088 0.000 0.232 185 G HA3 -0.316 3.697 3.960 0.088 0.000 0.232 185 G C 0.254 175.360 174.900 0.344 0.000 0.986 185 G CA -0.092 45.181 45.100 0.288 0.000 0.643 185 G HN 0.589 nan 8.290 nan 0.000 0.522 186 R N 1.277 121.931 120.500 0.256 0.000 2.347 186 R HA 0.443 4.836 4.340 0.088 0.000 0.304 186 R C -2.487 174.006 176.300 0.321 0.000 1.072 186 R CA -1.440 54.806 56.100 0.243 0.000 0.980 186 R CB 0.543 30.916 30.300 0.121 0.000 0.986 186 R HN 0.066 nan 8.270 nan 0.000 0.448 187 P HA 0.045 nan 4.420 nan 0.000 0.276 187 P C -1.203 176.121 177.300 0.040 0.000 1.243 187 P CA 0.186 63.277 63.100 -0.014 0.000 0.768 187 P CB 0.325 32.040 31.700 0.025 0.000 0.856 188 Y N 1.614 121.764 120.300 -0.249 0.000 2.590 188 Y HA 0.432 5.037 4.550 0.091 0.000 0.263 188 Y C -0.210 175.573 175.900 -0.195 0.000 1.069 188 Y CA -0.241 57.759 58.100 -0.167 0.000 1.242 188 Y CB 0.397 38.801 38.460 -0.092 0.000 1.357 188 Y HN 0.263 nan 8.280 nan 0.000 0.556 189 Q N 1.513 120.883 119.800 -0.717 0.000 2.309 189 Q HA 0.515 4.908 4.340 0.088 0.000 0.273 189 Q C -2.473 173.187 176.000 -0.565 0.000 1.040 189 Q CA -1.049 54.382 55.803 -0.620 0.000 0.834 189 Q CB 2.654 30.931 28.738 -0.767 0.000 1.345 189 Q HN 0.380 nan 8.270 nan 0.000 0.414 190 L N 4.918 125.875 121.223 -0.443 0.000 2.322 190 L HA 0.621 5.014 4.340 0.088 0.000 0.281 190 L C -1.480 175.224 176.870 -0.276 0.000 1.014 190 L CA -0.269 54.314 54.840 -0.428 0.000 0.815 190 L CB 1.500 43.253 42.059 -0.511 0.000 1.247 190 L HN 0.668 nan 8.230 nan 0.000 0.421 191 I N 5.648 126.030 120.570 -0.314 0.000 2.406 191 I HA 0.478 4.701 4.170 0.088 0.000 0.290 191 I C -0.966 175.028 176.117 -0.205 0.000 0.999 191 I CA -0.843 60.245 61.300 -0.354 0.000 1.124 191 I CB 1.880 39.496 38.000 -0.640 0.000 1.289 191 I HN 0.243 nan 8.210 nan 0.000 0.441 192 V N 5.310 125.170 119.914 -0.089 0.000 2.531 192 V HA 0.574 4.747 4.120 0.088 0.000 0.301 192 V C 0.229 176.341 176.094 0.030 0.000 1.034 192 V CA -0.676 61.587 62.300 -0.060 0.000 0.865 192 V CB 1.737 33.494 31.823 -0.109 0.000 0.995 192 V HN 0.825 nan 8.190 nan 0.000 0.424 193 A N 3.473 126.291 122.820 -0.003 0.000 2.328 193 A HA 0.646 5.019 4.320 0.088 0.000 0.284 193 A C 0.003 177.668 177.584 0.135 0.000 1.160 193 A CA -0.311 51.770 52.037 0.073 0.000 0.818 193 A CB 0.442 19.471 19.000 0.047 0.000 1.087 193 A HN 0.890 nan 8.150 nan 0.000 0.504 194 E N 2.645 123.002 120.200 0.261 0.000 2.183 194 E HA 0.269 4.672 4.350 0.088 0.000 0.250 194 E C 0.418 177.160 176.600 0.237 0.000 0.901 194 E CA -0.328 56.258 56.400 0.310 0.000 0.741 194 E CB 0.553 30.584 29.700 0.551 0.000 1.182 194 E HN 0.751 nan 8.360 nan 0.000 0.425 195 T N 4.481 119.158 114.554 0.205 0.000 2.505 195 T HA -0.145 4.258 4.350 0.088 0.000 0.259 195 T C -0.977 173.768 174.700 0.076 0.000 1.158 195 T CA 1.692 63.869 62.100 0.128 0.000 1.190 195 T CB -1.002 67.907 68.868 0.069 0.000 0.864 195 T HN 0.531 nan 8.240 nan 0.000 0.413 196 P HA -0.107 nan 4.420 nan 0.000 0.218 196 P C 1.577 178.901 177.300 0.041 0.000 1.148 196 P CA 1.729 64.839 63.100 0.018 0.000 0.822 196 P CB -0.556 31.149 31.700 0.008 0.000 0.784 197 T N -4.097 110.516 114.554 0.100 0.000 3.160 197 T HA 0.054 4.457 4.350 0.088 0.000 0.257 197 T C 0.878 175.632 174.700 0.091 0.000 1.147 197 T CA 0.032 62.200 62.100 0.112 0.000 1.064 197 T CB -0.757 68.230 68.868 0.198 0.000 0.949 197 T HN -0.051 nan 8.240 nan 0.000 0.526 198 K N 0.483 120.930 120.400 0.078 0.000 3.069 198 K HA -0.126 4.247 4.320 0.088 0.000 0.267 198 K C -0.530 176.115 176.600 0.076 0.000 1.082 198 K CA 0.863 57.194 56.287 0.074 0.000 0.782 198 K CB -1.900 30.628 32.500 0.047 0.000 1.230 198 K HN 0.616 nan 8.250 nan 0.000 0.488 199 K N 0.145 120.580 120.400 0.059 0.000 2.328 199 K HA 0.632 5.005 4.320 0.088 0.000 0.246 199 K C 0.029 176.585 176.600 -0.073 0.000 0.955 199 K CA -0.872 55.354 56.287 -0.103 0.000 0.817 199 K CB 1.693 34.034 32.500 -0.265 0.000 1.208 199 K HN -0.047 nan 8.250 nan 0.000 0.432 200 L N 2.164 123.250 121.223 -0.229 0.000 2.349 200 L HA 0.466 4.859 4.340 0.088 0.000 0.278 200 L C -1.252 175.521 176.870 -0.162 0.000 0.996 200 L CA -0.783 53.992 54.840 -0.107 0.000 0.825 200 L CB 0.891 42.871 42.059 -0.133 0.000 1.243 200 L HN 0.503 nan 8.230 nan 0.000 0.412 201 W N 1.817 123.089 121.300 -0.046 0.000 2.516 201 W HA 0.616 5.279 4.660 0.004 0.000 0.343 201 W C 0.323 176.727 176.519 -0.193 0.000 1.094 201 W CA -0.288 57.010 57.345 -0.078 0.000 1.250 201 W CB 1.964 31.422 29.460 -0.003 0.000 1.308 201 W HN 0.450 nan 8.180 nan 0.000 0.588 202 S N 0.924 116.616 115.700 -0.014 0.000 2.599 202 S HA 0.809 5.332 4.470 0.088 0.000 0.287 202 S C -1.575 172.883 174.600 -0.236 0.000 1.105 202 S CA -0.799 57.305 58.200 -0.160 0.000 0.899 202 S CB 1.654 64.742 63.200 -0.188 0.000 1.100 202 S HN 0.412 nan 8.310 nan 0.000 0.482 203 Y N -0.524 119.716 120.300 -0.100 0.000 2.588 203 Y HA 0.461 5.065 4.550 0.091 0.000 0.343 203 Y C -0.795 175.017 175.900 -0.146 0.000 1.065 203 Y CA -1.028 57.025 58.100 -0.078 0.000 1.038 203 Y CB 1.600 39.999 38.460 -0.101 0.000 1.297 203 Y HN 0.593 nan 8.280 nan 0.000 0.467 204 D N 2.305 122.764 120.400 0.098 0.000 2.249 204 D HA 0.331 5.024 4.640 0.088 0.000 0.246 204 D C -0.444 175.844 176.300 -0.020 0.000 1.114 204 D CA 0.005 54.020 54.000 0.024 0.000 0.854 204 D CB 1.463 42.306 40.800 0.072 0.000 1.132 204 D HN 0.381 nan 8.370 nan 0.000 0.461 205 I N 3.226 123.734 120.570 -0.103 0.000 2.322 205 I HA 0.017 4.240 4.170 0.088 0.000 0.292 205 I C 1.604 177.726 176.117 0.008 0.000 1.060 205 I CA -0.239 60.986 61.300 -0.126 0.000 1.309 205 I CB 0.853 38.688 38.000 -0.275 0.000 1.415 205 I HN 0.009 nan 8.210 nan 0.000 0.492 206 K N 4.534 124.960 120.400 0.044 0.000 2.379 206 K HA 0.336 4.709 4.320 0.088 0.000 0.194 206 K C 0.608 177.252 176.600 0.074 0.000 1.031 206 K CA 0.021 56.344 56.287 0.061 0.000 1.037 206 K CB 0.828 33.362 32.500 0.056 0.000 0.824 206 K HN 0.884 nan 8.250 nan 0.000 0.516 207 G N 1.066 109.929 108.800 0.105 0.000 2.315 207 G HA2 0.134 4.147 3.960 0.088 0.000 0.294 207 G HA3 0.134 4.147 3.960 0.088 0.000 0.294 207 G C -3.204 171.801 174.900 0.175 0.000 1.300 207 G CA -1.041 44.128 45.100 0.114 0.000 0.843 207 G HN -0.289 nan 8.290 nan 0.000 0.527 208 P HA 0.379 nan 4.420 nan 0.000 0.262 208 P C 0.673 177.978 177.300 0.008 0.000 1.199 208 P CA 1.779 64.916 63.100 0.062 0.000 0.763 208 P CB 1.128 32.813 31.700 -0.026 0.000 0.790 209 A N 2.602 125.375 122.820 -0.078 0.000 2.847 209 A HA -0.205 4.168 4.320 0.088 0.000 0.263 209 A C 0.221 177.859 177.584 0.090 0.000 1.391 209 A CA 1.086 53.054 52.037 -0.115 0.000 0.866 209 A CB -1.952 16.945 19.000 -0.172 0.000 1.057 209 A HN 0.449 nan 8.150 nan 0.000 0.673 210 K N 0.545 121.076 120.400 0.217 0.000 2.521 210 K HA 0.614 4.987 4.320 0.088 0.000 0.248 210 K C -0.272 176.401 176.600 0.123 0.000 0.978 210 K CA -0.039 56.327 56.287 0.131 0.000 0.947 210 K CB 0.710 33.263 32.500 0.087 0.000 1.165 210 K HN 0.860 nan 8.250 nan 0.000 0.445 211 I N -1.088 119.515 120.570 0.055 0.000 2.530 211 I HA 0.559 4.782 4.170 0.088 0.000 0.297 211 I C -0.290 175.855 176.117 0.046 0.000 1.011 211 I CA -0.739 60.541 61.300 -0.033 0.000 1.107 211 I CB 2.099 39.917 38.000 -0.302 0.000 1.285 211 I HN 0.302 nan 8.210 nan 0.000 0.436 212 E N 2.663 122.939 120.200 0.127 0.000 2.450 212 E HA 0.402 4.805 4.350 0.088 0.000 0.272 212 E C -1.192 175.537 176.600 0.215 0.000 0.967 212 E CA -1.272 55.226 56.400 0.163 0.000 0.818 212 E CB 1.712 31.471 29.700 0.098 0.000 1.401 212 E HN 0.785 nan 8.360 nan 0.000 0.450 213 N N 1.392 120.184 118.700 0.153 0.000 2.667 213 N HA -0.219 4.574 4.740 0.088 0.000 0.263 213 N C -0.870 174.680 175.510 0.067 0.000 1.038 213 N CA 0.440 53.553 53.050 0.106 0.000 0.749 213 N CB -0.871 37.666 38.487 0.084 0.000 0.892 213 N HN 0.301 nan 8.380 nan 0.000 0.546 214 K N 1.737 122.159 120.400 0.037 0.000 2.447 214 K HA 0.093 4.466 4.320 0.088 0.000 0.281 214 K C -0.090 176.517 176.600 0.012 0.000 1.031 214 K CA 0.323 56.494 56.287 -0.193 0.000 1.019 214 K CB 0.553 32.975 32.500 -0.129 0.000 0.918 214 K HN 0.331 nan 8.250 nan 0.000 0.476 215 K N 2.976 123.403 120.400 0.044 0.000 2.527 215 K HA 0.212 4.585 4.320 0.088 0.000 0.260 215 K C -1.449 175.135 176.600 -0.027 0.000 0.937 215 K CA -0.867 55.465 56.287 0.075 0.000 0.826 215 K CB 1.836 34.359 32.500 0.038 0.000 1.359 215 K HN 0.315 nan 8.250 nan 0.000 0.434 216 V N 4.705 124.437 119.914 -0.304 0.000 2.370 216 V HA 0.043 4.216 4.120 0.088 0.000 0.257 216 V C 0.480 176.362 176.094 -0.354 0.000 1.064 216 V CA -0.089 61.803 62.300 -0.680 0.000 0.975 216 V CB 0.076 31.478 31.823 -0.701 0.000 1.067 216 V HN 0.869 nan 8.190 nan 0.000 0.485 217 W N 4.922 125.942 121.300 -0.467 0.000 2.494 217 W HA 0.360 5.067 4.660 0.078 0.000 0.286 217 W C 1.065 177.349 176.519 -0.392 0.000 1.218 217 W CA 0.973 58.115 57.345 -0.337 0.000 1.313 217 W CB 0.337 29.638 29.460 -0.265 0.000 1.105 217 W HN 0.593 nan 8.180 nan 0.000 0.561 218 G N -0.924 107.633 108.800 -0.406 0.000 2.690 218 G HA2 0.397 4.410 3.960 0.088 0.000 0.291 218 G HA3 0.397 4.410 3.960 0.088 0.000 0.291 218 G C -2.089 172.477 174.900 -0.557 0.000 1.403 218 G CA -0.789 43.994 45.100 -0.529 0.000 0.864 218 G HN 0.046 nan 8.290 nan 0.000 0.480 219 H N 0.450 119.587 119.070 0.112 0.000 2.589 219 H HA 0.394 4.994 4.556 0.074 0.000 0.335 219 H C -0.662 174.810 175.328 0.240 0.000 1.019 219 H CA -0.408 55.697 56.048 0.095 0.000 1.213 219 H CB 2.119 31.894 29.762 0.021 0.000 1.472 219 H HN 0.171 nan 8.280 nan 0.000 0.508 220 I N 5.709 126.447 120.570 0.280 0.000 2.352 220 I HA 0.132 4.355 4.170 0.088 0.000 0.290 220 I C -1.891 174.330 176.117 0.174 0.000 1.036 220 I CA -1.719 59.741 61.300 0.268 0.000 1.336 220 I CB 0.581 38.714 38.000 0.222 0.000 1.407 220 I HN 0.333 nan 8.210 nan 0.000 0.497 221 P HA 0.323 nan 4.420 nan 0.000 0.269 221 P C -0.014 177.380 177.300 0.156 0.000 1.217 221 P CA 0.181 63.329 63.100 0.079 0.000 0.783 221 P CB 0.487 32.183 31.700 -0.007 0.000 0.898 222 G N 0.652 109.522 108.800 0.117 0.000 2.712 222 G HA2 -0.037 3.976 3.960 0.088 0.000 0.686 222 G HA3 -0.037 3.976 3.960 0.088 0.000 0.686 222 G C 0.214 175.137 174.900 0.038 0.000 1.321 222 G CA -0.104 45.116 45.100 0.200 0.000 0.813 222 G HN 0.663 nan 8.290 nan 0.000 0.599 223 T N -2.061 112.520 114.554 0.045 0.000 3.145 223 T HA 0.358 4.761 4.350 0.088 0.000 0.281 223 T C 0.909 175.563 174.700 -0.077 0.000 1.003 223 T CA 0.756 62.823 62.100 -0.055 0.000 0.901 223 T CB -0.224 68.639 68.868 -0.008 0.000 1.112 223 T HN 1.379 nan 8.240 nan 0.000 0.535 224 H N 0.776 119.860 119.070 0.024 0.000 2.745 224 H HA 0.342 4.960 4.556 0.103 0.000 0.373 224 H C -0.404 174.951 175.328 0.044 0.000 1.226 224 H CA -0.230 55.835 56.048 0.029 0.000 1.435 224 H CB 0.529 30.307 29.762 0.027 0.000 1.461 224 H HN 0.066 nan 8.280 nan 0.000 0.616 225 E N 0.660 120.925 120.200 0.108 0.000 2.324 225 E HA 0.335 4.738 4.350 0.088 0.000 0.271 225 E C 0.823 177.531 176.600 0.181 0.000 1.028 225 E CA 0.864 57.306 56.400 0.070 0.000 0.890 225 E CB 1.006 30.759 29.700 0.088 0.000 1.004 225 E HN 0.899 nan 8.360 nan 0.000 0.431 226 G N 1.397 110.248 108.800 0.085 0.000 2.297 226 G HA2 0.317 4.330 3.960 0.088 0.000 0.209 226 G HA3 0.317 4.330 3.960 0.088 0.000 0.209 226 G C 0.021 174.969 174.900 0.081 0.000 1.267 226 G CA 0.013 45.234 45.100 0.201 0.000 1.127 226 G HN 0.963 nan 8.290 nan 0.000 0.498 227 G N -1.501 107.445 108.800 0.244 0.000 2.291 227 G HA2 0.587 4.600 3.960 0.088 0.000 0.249 227 G HA3 0.587 4.600 3.960 0.088 0.000 0.249 227 G C 0.235 175.267 174.900 0.221 0.000 1.340 227 G CA 1.077 46.296 45.100 0.198 0.000 1.017 227 G HN 2.454 nan 8.290 nan 0.000 0.470 228 A N 0.162 123.087 122.820 0.175 0.000 2.545 228 A HA 0.494 4.867 4.320 0.088 0.000 0.253 228 A C 0.685 178.351 177.584 0.136 0.000 1.074 228 A CA 1.618 53.752 52.037 0.160 0.000 0.760 228 A CB 0.176 19.252 19.000 0.126 0.000 1.005 228 A HN 0.764 nan 8.150 nan 0.000 0.506 229 D N 2.095 122.579 120.400 0.140 0.000 3.180 229 D HA 0.332 5.025 4.640 0.088 0.000 0.226 229 D C 1.086 177.448 176.300 0.104 0.000 1.252 229 D CA 0.884 54.951 54.000 0.112 0.000 1.287 229 D CB 0.095 40.963 40.800 0.113 0.000 0.919 229 D HN 0.632 nan 8.370 nan 0.000 0.186 230 G N 0.289 109.160 108.800 0.118 0.000 2.507 230 G HA2 0.556 4.569 3.960 0.088 0.000 0.271 230 G HA3 0.556 4.569 3.960 0.088 0.000 0.271 230 G C 0.005 174.961 174.900 0.094 0.000 1.189 230 G CA -0.157 45.011 45.100 0.113 0.000 0.859 230 G HN 0.474 nan 8.290 nan 0.000 0.542 231 M N -0.205 119.434 119.600 0.066 0.000 2.578 231 M HA 0.730 5.263 4.480 0.088 0.000 0.276 231 M C -2.218 174.088 176.300 0.010 0.000 1.245 231 M CA -1.001 54.303 55.300 0.006 0.000 0.871 231 M CB 2.924 35.464 32.600 -0.100 0.000 1.722 231 M HN 0.344 nan 8.290 nan 0.000 0.473 232 D N 0.583 120.966 120.400 -0.028 0.000 2.663 232 D HA 0.507 5.200 4.640 0.088 0.000 0.233 232 D C -1.999 174.314 176.300 0.022 0.000 1.240 232 D CA -0.196 53.836 54.000 0.053 0.000 0.774 232 D CB 2.314 43.264 40.800 0.251 0.000 1.443 232 D HN 0.601 nan 8.370 nan 0.000 0.441 233 F N 1.159 121.196 119.950 0.144 0.000 2.397 233 F HA 0.235 4.816 4.527 0.090 0.000 0.331 233 F C 1.168 177.007 175.800 0.064 0.000 1.090 233 F CA -0.574 57.495 58.000 0.116 0.000 1.065 233 F CB 1.094 40.129 39.000 0.058 0.000 1.184 233 F HN 0.170 nan 8.300 nan 0.000 0.499 234 D N 0.256 120.848 120.400 0.319 0.000 2.466 234 D HA 0.078 4.771 4.640 0.088 0.000 0.262 234 D C 0.759 177.099 176.300 0.066 0.000 1.177 234 D CA -0.567 53.469 54.000 0.058 0.000 1.035 234 D CB 0.230 41.301 40.800 0.450 0.000 1.105 234 D HN 0.743 nan 8.370 nan 0.000 0.551 235 E N -0.793 119.398 120.200 -0.014 0.000 2.331 235 E HA -0.225 4.178 4.350 0.088 0.000 0.199 235 E C 0.029 176.671 176.600 0.071 0.000 1.008 235 E CA 1.032 57.443 56.400 0.018 0.000 0.843 235 E CB -0.264 29.431 29.700 -0.009 0.000 0.761 235 E HN 0.304 nan 8.360 nan 0.000 0.507 236 D N 0.625 121.101 120.400 0.127 0.000 2.340 236 D HA 0.048 4.741 4.640 0.088 0.000 0.217 236 D C -0.246 176.148 176.300 0.156 0.000 1.081 236 D CA 0.020 54.099 54.000 0.132 0.000 0.842 236 D CB 0.159 41.048 40.800 0.149 0.000 0.934 236 D HN 0.114 nan 8.370 nan 0.000 0.511 237 N N 0.345 119.141 118.700 0.160 0.000 2.829 237 N HA -0.193 4.600 4.740 0.088 0.000 0.250 237 N C -0.788 174.992 175.510 0.449 0.000 1.090 237 N CA 0.375 53.511 53.050 0.142 0.000 0.781 237 N CB -2.084 36.377 38.487 -0.042 0.000 1.124 237 N HN 0.385 nan 8.380 nan 0.000 0.559 238 N N 0.488 119.470 118.700 0.470 0.000 2.514 238 N HA 0.366 5.159 4.740 0.088 0.000 0.277 238 N C -0.135 175.678 175.510 0.504 0.000 1.126 238 N CA -0.457 52.885 53.050 0.488 0.000 0.978 238 N CB 0.989 39.754 38.487 0.463 0.000 1.106 238 N HN 0.125 nan 8.380 nan 0.000 0.461 239 L N 3.515 124.986 121.223 0.414 0.000 2.257 239 L HA 0.403 4.796 4.340 0.088 0.000 0.290 239 L C -1.480 175.486 176.870 0.160 0.000 1.044 239 L CA -0.463 54.422 54.840 0.073 0.000 0.810 239 L CB 0.503 42.480 42.059 -0.137 0.000 1.193 239 L HN 0.415 nan 8.230 nan 0.000 0.425 240 L N 6.340 127.590 121.223 0.045 0.000 2.264 240 L HA 0.510 4.903 4.340 0.088 0.000 0.289 240 L C -0.504 176.402 176.870 0.060 0.000 1.044 240 L CA -0.037 54.813 54.840 0.018 0.000 0.807 240 L CB 1.555 43.535 42.059 -0.131 0.000 1.192 240 L HN 0.305 nan 8.230 nan 0.000 0.425 241 V N 2.849 122.847 119.914 0.141 0.000 2.444 241 V HA 0.627 4.800 4.120 0.088 0.000 0.294 241 V C 0.328 176.518 176.094 0.159 0.000 1.022 241 V CA -1.064 61.327 62.300 0.152 0.000 0.850 241 V CB 1.613 33.575 31.823 0.232 0.000 0.992 241 V HN 0.818 nan 8.190 nan 0.000 0.426 242 A N 3.720 126.631 122.820 0.152 0.000 2.444 242 A HA 0.222 4.595 4.320 0.088 0.000 0.273 242 A C 0.469 178.166 177.584 0.188 0.000 1.136 242 A CA 0.072 52.211 52.037 0.171 0.000 0.799 242 A CB -0.507 18.607 19.000 0.191 0.000 1.081 242 A HN 0.935 nan 8.150 nan 0.000 0.509 243 N N 2.840 121.646 118.700 0.177 0.000 2.868 243 N HA 0.145 4.938 4.740 0.088 0.000 0.252 243 N C -0.758 174.873 175.510 0.202 0.000 1.130 243 N CA -0.404 52.772 53.050 0.211 0.000 1.026 243 N CB 0.008 38.605 38.487 0.183 0.000 1.335 243 N HN 0.685 nan 8.380 nan 0.000 0.516 244 Y N 2.759 123.125 120.300 0.110 0.000 2.802 244 Y HA 0.006 4.609 4.550 0.087 0.000 0.333 244 Y C 1.513 177.479 175.900 0.109 0.000 1.244 244 Y CA 1.925 60.065 58.100 0.066 0.000 1.558 244 Y CB 0.160 38.633 38.460 0.021 0.000 1.233 244 Y HN 0.751 nan 8.280 nan 0.000 0.547 245 G N 2.371 111.018 108.800 -0.255 0.000 2.213 245 G HA2 -0.351 3.662 3.960 0.088 0.000 0.236 245 G HA3 -0.351 3.662 3.960 0.088 0.000 0.236 245 G C 1.023 175.604 174.900 -0.531 0.000 0.991 245 G CA 0.673 45.644 45.100 -0.216 0.000 0.629 245 G HN 1.144 nan 8.290 nan 0.000 0.517 246 S N -0.746 114.599 115.700 -0.591 0.000 2.517 246 S HA 0.462 4.985 4.470 0.088 0.000 0.214 246 S C 1.508 176.025 174.600 -0.139 0.000 0.991 246 S CA 1.287 59.181 58.200 -0.510 0.000 0.906 246 S CB 0.111 63.096 63.200 -0.357 0.000 0.789 246 S HN 1.537 nan 8.310 nan 0.000 0.513 247 S N 0.225 115.797 115.700 -0.214 0.000 3.171 247 S HA -0.139 4.384 4.470 0.088 0.000 0.279 247 S C -0.425 173.829 174.600 -0.578 0.000 1.294 247 S CA 1.092 59.066 58.200 -0.376 0.000 1.077 247 S CB -1.857 61.095 63.200 -0.413 0.000 1.298 247 S HN 0.928 nan 8.310 nan 0.000 0.666 248 H N -1.042 117.883 119.070 -0.242 0.000 2.928 248 H HA 0.728 5.337 4.556 0.089 0.000 0.371 248 H C -0.282 174.985 175.328 -0.101 0.000 1.186 248 H CA -0.613 55.318 56.048 -0.196 0.000 1.134 248 H CB 0.867 30.539 29.762 -0.151 0.000 1.824 248 H HN 0.200 nan 8.280 nan 0.000 0.554 249 I N 2.349 122.948 120.570 0.049 0.000 2.362 249 I HA 0.180 4.403 4.170 0.088 0.000 0.289 249 I C -0.364 175.780 176.117 0.046 0.000 0.994 249 I CA -0.781 60.555 61.300 0.061 0.000 1.158 249 I CB 1.157 39.185 38.000 0.048 0.000 1.315 249 I HN 0.411 nan 8.210 nan 0.000 0.451 250 E N 5.929 126.170 120.200 0.069 0.000 2.343 250 E HA 0.328 4.731 4.350 0.088 0.000 0.269 250 E C -0.709 175.890 176.600 -0.003 0.000 1.047 250 E CA -0.461 55.933 56.400 -0.011 0.000 0.874 250 E CB 2.176 31.878 29.700 0.003 0.000 1.033 250 E HN 0.191 nan 8.360 nan 0.000 0.409 251 V N 4.042 123.891 119.914 -0.108 0.000 2.349 251 V HA 0.295 4.468 4.120 0.088 0.000 0.284 251 V C -0.532 175.534 176.094 -0.046 0.000 1.014 251 V CA -0.598 61.706 62.300 0.006 0.000 0.826 251 V CB -0.026 31.842 31.823 0.075 0.000 1.009 251 V HN 0.455 nan 8.190 nan 0.000 0.431 252 F N 2.231 122.267 119.950 0.143 0.000 2.397 252 F HA 0.721 5.300 4.527 0.086 0.000 0.331 252 F C 1.231 177.159 175.800 0.214 0.000 1.090 252 F CA -0.103 57.985 58.000 0.147 0.000 1.065 252 F CB 1.423 40.557 39.000 0.223 0.000 1.184 252 F HN 0.561 nan 8.300 nan 0.000 0.499 253 G N 1.729 110.713 108.800 0.307 0.000 2.580 253 G HA2 0.295 4.308 3.960 0.088 0.000 0.278 253 G HA3 0.295 4.308 3.960 0.088 0.000 0.278 253 G C -2.072 173.048 174.900 0.366 0.000 1.212 253 G CA -1.279 43.986 45.100 0.276 0.000 0.939 253 G HN 0.431 nan 8.290 nan 0.000 0.513 254 P HA -0.044 nan 4.420 nan 0.000 0.220 254 P C 0.755 178.293 177.300 0.396 0.000 1.144 254 P CA 1.108 64.432 63.100 0.373 0.000 0.800 254 P CB 0.305 32.151 31.700 0.243 0.000 0.772 255 D N -1.992 118.536 120.400 0.212 0.000 2.369 255 D HA 0.154 4.847 4.640 0.088 0.000 0.211 255 D C 1.455 177.539 176.300 -0.360 0.000 1.077 255 D CA 0.771 54.807 54.000 0.061 0.000 0.842 255 D CB 0.408 41.222 40.800 0.024 0.000 0.947 255 D HN 0.067 nan 8.370 nan 0.000 0.509 256 G N 0.990 109.419 108.800 -0.617 0.000 2.528 256 G HA2 -0.096 3.917 3.960 0.088 0.000 0.262 256 G HA3 -0.096 3.917 3.960 0.088 0.000 0.262 256 G C 0.771 175.331 174.900 -0.567 0.000 1.200 256 G CA 0.135 44.348 45.100 -1.478 0.000 0.951 256 G HN 0.875 nan 8.290 nan 0.000 0.566 257 G N -1.929 106.537 108.800 -0.557 0.000 2.650 257 G HA2 0.037 4.050 3.960 0.088 0.000 0.264 257 G HA3 0.037 4.050 3.960 0.088 0.000 0.264 257 G C 0.152 175.120 174.900 0.113 0.000 1.263 257 G CA 1.202 46.211 45.100 -0.152 0.000 0.960 257 G HN 1.599 nan 8.290 nan 0.000 0.548 258 Q N 1.589 121.427 119.800 0.063 0.000 2.226 258 Q HA 0.562 4.955 4.340 0.088 0.000 0.256 258 Q C -2.384 173.467 176.000 -0.249 0.000 0.962 258 Q CA -1.628 54.178 55.803 0.004 0.000 0.887 258 Q CB 1.323 30.041 28.738 -0.033 0.000 1.282 258 Q HN 0.340 nan 8.270 nan 0.000 0.449 259 P HA -0.031 nan 4.420 nan 0.000 0.267 259 P C 0.195 177.307 177.300 -0.314 0.000 1.200 259 P CA 0.266 62.893 63.100 -0.789 0.000 0.772 259 P CB 0.464 31.726 31.700 -0.730 0.000 0.855 260 K N 2.410 122.696 120.400 -0.190 0.000 2.374 260 K HA 0.296 4.669 4.320 0.088 0.000 0.196 260 K C 0.430 177.016 176.600 -0.024 0.000 1.023 260 K CA 0.231 56.480 56.287 -0.063 0.000 1.103 260 K CB 0.343 32.850 32.500 0.010 0.000 0.848 260 K HN 0.419 nan 8.250 nan 0.000 0.528 261 M N 0.466 120.040 119.600 -0.042 0.000 2.755 261 M HA 0.319 4.852 4.480 0.088 0.000 0.276 261 M C -2.081 174.210 176.300 -0.015 0.000 1.129 261 M CA -0.594 54.718 55.300 0.019 0.000 0.832 261 M CB 1.855 34.539 32.600 0.140 0.000 1.700 261 M HN -0.016 nan 8.290 nan 0.000 0.518 262 R N 2.562 123.070 120.500 0.013 0.000 2.807 262 R HA 0.775 5.168 4.340 0.088 0.000 0.276 262 R C -1.420 174.941 176.300 0.102 0.000 0.979 262 R CA -0.875 55.235 56.100 0.018 0.000 0.928 262 R CB 2.281 32.541 30.300 -0.066 0.000 1.191 262 R HN 0.647 nan 8.270 nan 0.000 0.471 263 I N 2.040 122.660 120.570 0.084 0.000 2.382 263 I HA 0.310 4.533 4.170 0.088 0.000 0.285 263 I C -0.098 175.939 176.117 -0.134 0.000 1.007 263 I CA -0.911 60.387 61.300 -0.003 0.000 1.142 263 I CB 1.541 39.484 38.000 -0.095 0.000 1.289 263 I HN 0.266 nan 8.210 nan 0.000 0.453 264 R N 5.374 125.740 120.500 -0.223 0.000 2.347 264 R HA 0.336 4.729 4.340 0.088 0.000 0.304 264 R C -1.183 174.661 176.300 -0.759 0.000 1.072 264 R CA 0.069 55.810 56.100 -0.599 0.000 0.980 264 R CB 0.227 30.266 30.300 -0.436 0.000 0.986 264 R HN 0.649 nan 8.270 nan 0.000 0.448 265 C N 7.044 125.694 119.300 -1.084 0.000 2.366 265 C HA 0.461 4.974 4.460 0.088 0.000 0.345 265 C C -1.415 172.600 174.990 -1.626 0.000 1.209 265 C CA -1.230 56.701 59.018 -1.812 0.000 2.050 265 C CB 1.909 28.449 27.740 -2.001 0.000 2.359 265 C HN 0.759 nan 8.230 nan 0.000 0.527 266 P HA 0.150 nan 4.420 nan 0.000 0.249 266 P C -0.745 176.097 177.300 -0.763 0.000 1.593 266 P CA 0.497 62.977 63.100 -1.033 0.000 0.896 266 P CB -0.427 30.760 31.700 -0.854 0.000 1.581 267 F N -3.755 115.840 119.950 -0.590 0.000 2.713 267 F HA 0.493 5.072 4.527 0.086 0.000 0.311 267 F C 1.072 176.651 175.800 -0.369 0.000 1.141 267 F CA -1.201 56.558 58.000 -0.401 0.000 0.939 267 F CB 0.865 39.653 39.000 -0.353 0.000 1.325 267 F HN -0.313 nan 8.300 nan 0.000 0.453 268 E N 0.085 120.272 120.200 -0.021 0.000 2.250 268 E HA 0.148 4.551 4.350 0.088 0.000 0.192 268 E C -0.094 176.398 176.600 -0.179 0.000 0.986 268 E CA 0.470 56.787 56.400 -0.137 0.000 0.849 268 E CB 0.296 29.917 29.700 -0.132 0.000 0.797 268 E HN 0.576 nan 8.360 nan 0.000 0.482 269 K N 2.237 122.554 120.400 -0.138 0.000 2.901 269 K HA 0.258 4.631 4.320 0.088 0.000 0.199 269 K C -2.589 173.894 176.600 -0.194 0.000 1.140 269 K CA -1.815 54.197 56.287 -0.457 0.000 1.030 269 K CB 1.479 33.491 32.500 -0.814 0.000 1.437 269 K HN 0.089 nan 8.250 nan 0.000 0.552 270 P HA -0.040 nan 4.420 nan 0.000 0.268 270 P C 0.141 177.549 177.300 0.179 0.000 1.204 270 P CA 0.323 63.563 63.100 0.234 0.000 0.768 270 P CB 2.004 33.877 31.700 0.288 0.000 0.842 271 S N 2.745 118.549 115.700 0.173 0.000 2.655 271 S HA 0.118 4.641 4.470 0.088 0.000 0.231 271 S C 0.602 175.308 174.600 0.176 0.000 1.044 271 S CA 0.395 58.684 58.200 0.147 0.000 0.910 271 S CB -0.092 63.106 63.200 -0.003 0.000 0.833 271 S HN 0.632 nan 8.310 nan 0.000 0.581 272 N N -1.163 117.665 118.700 0.213 0.000 2.732 272 N HA 0.597 5.389 4.740 0.088 0.000 0.259 272 N C -2.182 173.490 175.510 0.270 0.000 1.402 272 N CA -0.716 52.466 53.050 0.219 0.000 0.829 272 N CB 1.649 40.259 38.487 0.204 0.000 1.495 272 N HN 0.229 nan 8.380 nan 0.000 0.511 273 L N -1.222 120.166 121.223 0.276 0.000 2.540 273 L HA 0.724 5.117 4.340 0.088 0.000 0.256 273 L C -1.363 175.738 176.870 0.384 0.000 1.001 273 L CA -0.706 54.313 54.840 0.300 0.000 0.843 273 L CB 1.746 43.922 42.059 0.196 0.000 1.436 273 L HN 0.676 nan 8.230 nan 0.000 0.410 274 H N -0.354 118.874 119.070 0.264 0.000 3.086 274 H HA 0.672 5.280 4.556 0.087 0.000 0.353 274 H C -1.768 173.780 175.328 0.367 0.000 1.134 274 H CA -0.392 55.876 56.048 0.368 0.000 1.248 274 H CB 1.369 31.417 29.762 0.476 0.000 1.878 274 H HN 0.572 nan 8.280 nan 0.000 0.527 275 F N 2.471 122.494 119.950 0.122 0.000 2.389 275 F HA 0.257 4.836 4.527 0.087 0.000 0.337 275 F C 0.753 176.657 175.800 0.173 0.000 1.112 275 F CA -0.161 57.921 58.000 0.137 0.000 1.192 275 F CB 0.844 39.860 39.000 0.026 0.000 1.185 275 F HN 0.328 nan 8.300 nan 0.000 0.552 276 K N 4.336 124.891 120.400 0.259 0.000 2.258 276 K HA 0.327 4.700 4.320 0.088 0.000 0.284 276 K C -2.618 173.872 176.600 -0.184 0.000 1.051 276 K CA -1.787 54.297 56.287 -0.337 0.000 0.923 276 K CB 0.809 33.189 32.500 -0.200 0.000 1.046 276 K HN 0.165 nan 8.250 nan 0.000 0.474 277 P HA -0.082 nan 4.420 nan 0.000 0.264 277 P C -0.870 176.380 177.300 -0.083 0.000 1.183 277 P CA 0.516 63.551 63.100 -0.109 0.000 0.763 277 P CB 0.550 32.192 31.700 -0.096 0.000 0.807 278 Q N -1.946 117.832 119.800 -0.037 0.000 2.416 278 Q HA -0.175 4.218 4.340 0.088 0.000 0.235 278 Q C 0.348 176.345 176.000 -0.004 0.000 0.773 278 Q CA 1.915 57.704 55.803 -0.024 0.000 1.286 278 Q CB -2.797 25.924 28.738 -0.029 0.000 1.556 278 Q HN 0.759 nan 8.270 nan 0.000 0.650 279 T N -4.400 110.168 114.554 0.024 0.000 2.804 279 T HA 0.638 5.041 4.350 0.088 0.000 0.290 279 T C 0.549 175.339 174.700 0.150 0.000 1.099 279 T CA -0.758 61.378 62.100 0.060 0.000 1.011 279 T CB 1.714 70.611 68.868 0.049 0.000 1.291 279 T HN 0.021 nan 8.240 nan 0.000 0.523 280 K N 0.233 120.721 120.400 0.148 0.000 2.374 280 K HA 0.200 4.573 4.320 0.088 0.000 0.196 280 K C 0.035 176.734 176.600 0.164 0.000 1.023 280 K CA -0.093 56.339 56.287 0.241 0.000 1.103 280 K CB 0.290 32.865 32.500 0.125 0.000 0.848 280 K HN 0.565 nan 8.250 nan 0.000 0.528 281 T N 2.303 116.899 114.554 0.070 0.000 2.799 281 T HA 0.221 4.624 4.350 0.088 0.000 0.296 281 T C 0.201 174.783 174.700 -0.197 0.000 0.947 281 T CA 0.174 62.204 62.100 -0.116 0.000 1.141 281 T CB 0.648 69.499 68.868 -0.028 0.000 0.891 281 T HN 0.061 nan 8.240 nan 0.000 0.533 282 I N 3.772 123.969 120.570 -0.622 0.000 2.382 282 I HA 0.345 4.568 4.170 0.088 0.000 0.286 282 I C -0.430 175.452 176.117 -0.392 0.000 1.002 282 I CA -0.757 60.144 61.300 -0.664 0.000 1.135 282 I CB 1.039 38.328 38.000 -1.185 0.000 1.288 282 I HN 0.535 nan 8.210 nan 0.000 0.448 283 F N 5.833 125.744 119.950 -0.064 0.000 2.438 283 F HA 0.369 4.948 4.527 0.087 0.000 0.356 283 F C 0.225 176.170 175.800 0.242 0.000 1.099 283 F CA -0.432 57.620 58.000 0.087 0.000 1.185 283 F CB 1.250 40.251 39.000 0.002 0.000 1.115 283 F HN 0.061 nan 8.300 nan 0.000 0.526 284 V N 2.356 122.539 119.914 0.449 0.000 2.487 284 V HA 0.397 4.570 4.120 0.088 0.000 0.298 284 V C -0.185 176.194 176.094 0.475 0.000 1.028 284 V CA -0.930 61.670 62.300 0.500 0.000 0.860 284 V CB 1.930 34.151 31.823 0.665 0.000 0.991 284 V HN 0.812 nan 8.190 nan 0.000 0.427 285 T N 1.635 116.412 114.554 0.371 0.000 2.875 285 T HA 0.833 5.236 4.350 0.088 0.000 0.284 285 T C -0.593 174.221 174.700 0.191 0.000 0.995 285 T CA -0.695 61.579 62.100 0.290 0.000 1.060 285 T CB 1.726 70.759 68.868 0.275 0.000 0.967 285 T HN 0.858 nan 8.240 nan 0.000 0.476 286 E N 0.282 120.538 120.200 0.093 0.000 2.356 286 E HA 0.377 4.780 4.350 0.088 0.000 0.275 286 E C -0.263 176.451 176.600 0.190 0.000 0.904 286 E CA -1.056 55.312 56.400 -0.054 0.000 0.757 286 E CB 0.968 30.183 29.700 -0.808 0.000 1.232 286 E HN 0.694 nan 8.360 nan 0.000 0.442 287 H N 0.500 119.572 119.070 0.005 0.000 2.525 287 H HA 0.035 4.645 4.556 0.090 0.000 0.275 287 H C 1.243 176.580 175.328 0.015 0.000 0.984 287 H CA 0.657 56.744 56.048 0.065 0.000 1.264 287 H CB 0.651 30.552 29.762 0.230 0.000 1.432 287 H HN 0.780 nan 8.280 nan 0.000 0.549 288 E N 1.876 122.123 120.200 0.078 0.000 2.070 288 E HA -0.201 4.202 4.350 0.088 0.000 0.197 288 E C 0.774 177.408 176.600 0.058 0.000 1.004 288 E CA 1.697 58.124 56.400 0.046 0.000 0.805 288 E CB 0.111 29.826 29.700 0.025 0.000 0.744 288 E HN 0.514 nan 8.360 nan 0.000 0.451 289 N N -0.179 118.556 118.700 0.059 0.000 2.184 289 N HA 0.112 4.905 4.740 0.088 0.000 0.206 289 N C -0.881 174.653 175.510 0.040 0.000 1.151 289 N CA 0.016 53.107 53.050 0.069 0.000 0.878 289 N CB 0.775 39.341 38.487 0.133 0.000 1.014 289 N HN 0.060 nan 8.380 nan 0.000 0.512 290 N N 0.596 119.319 118.700 0.039 0.000 2.714 290 N HA -0.193 4.600 4.740 0.088 0.000 0.253 290 N C -0.979 174.538 175.510 0.012 0.000 1.024 290 N CA 0.948 54.004 53.050 0.011 0.000 0.726 290 N CB -1.020 37.452 38.487 -0.025 0.000 0.908 290 N HN 0.421 nan 8.380 nan 0.000 0.542 291 A N -0.985 121.855 122.820 0.033 0.000 2.437 291 A HA 0.851 5.224 4.320 0.088 0.000 0.292 291 A C -0.249 177.363 177.584 0.047 0.000 1.173 291 A CA -0.524 51.500 52.037 -0.021 0.000 0.785 291 A CB 1.936 20.854 19.000 -0.136 0.000 1.351 291 A HN 0.018 nan 8.150 nan 0.000 0.431 292 V N -0.297 119.599 119.914 -0.030 0.000 2.604 292 V HA 0.592 4.765 4.120 0.088 0.000 0.305 292 V C -1.058 175.046 176.094 0.018 0.000 1.043 292 V CA -0.269 62.129 62.300 0.162 0.000 0.888 292 V CB 1.184 33.173 31.823 0.278 0.000 0.995 292 V HN 0.917 nan 8.190 nan 0.000 0.429 293 W N 2.643 124.069 121.300 0.210 0.000 3.021 293 W HA 0.820 5.533 4.660 0.089 0.000 0.337 293 W C -0.373 176.151 176.519 0.008 0.000 1.171 293 W CA -0.930 56.539 57.345 0.207 0.000 1.060 293 W CB 1.467 31.229 29.460 0.505 0.000 1.472 293 W HN 0.529 nan 8.180 nan 0.000 0.594 294 K N 0.654 121.141 120.400 0.144 0.000 2.542 294 K HA 0.767 5.140 4.320 0.088 0.000 0.259 294 K C -1.520 174.940 176.600 -0.234 0.000 0.932 294 K CA -0.751 55.327 56.287 -0.348 0.000 0.820 294 K CB 2.279 34.205 32.500 -0.957 0.000 1.345 294 K HN 0.463 nan 8.250 nan 0.000 0.432 295 F N -1.127 118.506 119.950 -0.527 0.000 2.662 295 F HA 0.559 5.139 4.527 0.088 0.000 0.312 295 F C -1.193 174.445 175.800 -0.269 0.000 1.113 295 F CA -1.062 56.630 58.000 -0.514 0.000 0.951 295 F CB 1.655 40.026 39.000 -1.050 0.000 1.344 295 F HN 0.322 nan 8.300 nan 0.000 0.462 296 E N 2.688 122.837 120.200 -0.085 0.000 2.167 296 E HA 0.048 4.451 4.350 0.088 0.000 0.284 296 E C -0.991 175.693 176.600 0.141 0.000 1.016 296 E CA -0.258 56.104 56.400 -0.063 0.000 0.817 296 E CB 1.419 31.125 29.700 0.011 0.000 1.080 296 E HN 0.828 nan 8.360 nan 0.000 0.397 297 W N 3.324 124.525 121.300 -0.166 0.000 2.116 297 W HA 0.043 4.758 4.660 0.091 0.000 0.374 297 W C 0.788 177.373 176.519 0.110 0.000 1.445 297 W CA -0.440 56.937 57.345 0.054 0.000 1.582 297 W CB 0.823 30.310 29.460 0.045 0.000 1.263 297 W HN 0.500 nan 8.180 nan 0.000 0.683 298 Q N 0.473 119.593 119.800 -1.133 0.000 2.291 298 Q HA -0.118 4.275 4.340 0.088 0.000 0.205 298 Q C 0.335 176.040 176.000 -0.492 0.000 0.970 298 Q CA 1.245 56.517 55.803 -0.885 0.000 0.876 298 Q CB 0.145 28.178 28.738 -1.176 0.000 0.935 298 Q HN 0.340 nan 8.270 nan 0.000 0.455 299 R N -1.294 118.981 120.500 -0.375 0.000 2.762 299 R HA 0.340 4.733 4.340 0.088 0.000 0.271 299 R C -1.188 175.212 176.300 0.166 0.000 1.038 299 R CA -0.975 55.096 56.100 -0.049 0.000 0.906 299 R CB 0.432 30.707 30.300 -0.042 0.000 1.259 299 R HN -0.227 nan 8.270 nan 0.000 0.457 300 N N -0.609 118.132 118.700 0.068 0.000 2.371 300 N HA 0.254 5.047 4.740 0.088 0.000 0.243 300 N C -0.100 175.242 175.510 -0.281 0.000 1.287 300 N CA 0.785 53.836 53.050 0.002 0.000 0.911 300 N CB 0.610 39.079 38.487 -0.029 0.000 1.142 300 N HN 0.679 nan 8.380 nan 0.000 0.451 301 G N -0.259 108.110 108.800 -0.718 0.000 2.537 301 G HA2 0.290 4.303 3.960 0.088 0.000 0.273 301 G HA3 0.290 4.303 3.960 0.088 0.000 0.273 301 G C -0.209 174.400 174.900 -0.485 0.000 1.189 301 G CA -0.285 43.950 45.100 -1.442 0.000 0.881 301 G HN 0.455 nan 8.290 nan 0.000 0.535 302 K N 0.417 120.640 120.400 -0.296 0.000 2.350 302 K HA 0.167 4.540 4.320 0.088 0.000 0.279 302 K C 0.502 177.122 176.600 0.034 0.000 1.027 302 K CA -0.039 56.234 56.287 -0.025 0.000 0.969 302 K CB 0.422 32.981 32.500 0.099 0.000 0.954 302 K HN 0.338 nan 8.250 nan 0.000 0.474 303 K N 3.595 124.052 120.400 0.096 0.000 2.451 303 K HA -0.025 4.348 4.320 0.088 0.000 0.280 303 K C 0.166 176.926 176.600 0.266 0.000 1.020 303 K CA -0.007 56.350 56.287 0.117 0.000 1.008 303 K CB 0.470 32.992 32.500 0.037 0.000 0.917 303 K HN 0.537 nan 8.250 nan 0.000 0.478 304 Q N 1.655 121.599 119.800 0.240 0.000 2.382 304 Q HA -0.059 4.334 4.340 0.088 0.000 0.229 304 Q C 0.946 177.177 176.000 0.384 0.000 1.006 304 Q CA 0.221 56.237 55.803 0.355 0.000 0.916 304 Q CB 0.354 29.304 28.738 0.353 0.000 1.235 304 Q HN 0.667 nan 8.270 nan 0.000 0.512 305 Y N 1.283 121.788 120.300 0.341 0.000 2.151 305 Y HA -0.341 4.262 4.550 0.089 0.000 0.284 305 Y C 2.386 178.306 175.900 0.034 0.000 1.166 305 Y CA 2.271 60.495 58.100 0.208 0.000 1.163 305 Y CB -0.084 38.464 38.460 0.147 0.000 0.974 305 Y HN 0.795 nan 8.280 nan 0.000 0.511 306 C N 0.218 119.515 119.300 -0.005 0.000 2.409 306 C HA -0.123 4.390 4.460 0.088 0.000 0.284 306 C C 2.000 176.926 174.990 -0.105 0.000 1.354 306 C CA 1.153 60.100 59.018 -0.119 0.000 1.787 306 C CB -1.328 26.471 27.740 0.097 0.000 1.900 306 C HN 0.642 nan 8.230 nan 0.000 0.520 307 E N 1.378 121.554 120.200 -0.041 0.000 2.435 307 E HA 0.018 4.421 4.350 0.088 0.000 0.195 307 E C 1.151 177.673 176.600 -0.129 0.000 1.029 307 E CA 0.784 57.155 56.400 -0.048 0.000 0.865 307 E CB 0.084 29.786 29.700 0.004 0.000 0.833 307 E HN 0.887 nan 8.360 nan 0.000 0.510 308 T N -0.904 113.514 114.554 -0.226 0.000 2.788 308 T HA 0.416 4.819 4.350 0.088 0.000 0.287 308 T C 0.109 174.663 174.700 -0.244 0.000 1.007 308 T CA -0.585 61.343 62.100 -0.288 0.000 1.005 308 T CB 0.982 69.599 68.868 -0.417 0.000 1.012 308 T HN -0.074 nan 8.240 nan 0.000 0.530 309 L N 1.619 122.724 121.223 -0.197 0.000 2.333 309 L HA 0.466 4.859 4.340 0.088 0.000 0.280 309 L C 1.568 178.331 176.870 -0.179 0.000 1.004 309 L CA -0.960 53.797 54.840 -0.139 0.000 0.820 309 L CB 1.782 43.809 42.059 -0.053 0.000 1.247 309 L HN 0.851 nan 8.230 nan 0.000 0.416 310 K N 2.811 123.059 120.400 -0.252 0.000 2.057 310 K HA -0.066 4.307 4.320 0.088 0.000 0.207 310 K C 0.722 176.995 176.600 -0.544 0.000 1.049 310 K CA 1.766 57.776 56.287 -0.461 0.000 0.931 310 K CB 0.079 32.163 32.500 -0.693 0.000 0.714 310 K HN 0.458 nan 8.250 nan 0.000 0.440 311 F N 1.100 121.023 119.950 -0.044 0.000 2.798 311 F HA 0.304 4.885 4.527 0.089 0.000 0.291 311 F C 0.739 176.523 175.800 -0.027 0.000 1.174 311 F CA -0.529 57.452 58.000 -0.031 0.000 1.392 311 F CB 0.389 39.374 39.000 -0.024 0.000 0.966 311 F HN -0.039 nan 8.300 nan 0.000 0.509 312 G N 0.615 109.440 108.800 0.041 0.000 2.370 312 G HA2 0.320 4.333 3.960 0.088 0.000 0.272 312 G HA3 0.320 4.333 3.960 0.088 0.000 0.272 312 G C 1.051 175.969 174.900 0.030 0.000 1.208 312 G CA -0.386 44.737 45.100 0.039 0.000 0.856 312 G HN 0.092 nan 8.290 nan 0.000 0.500 313 I N 1.561 122.171 120.570 0.066 0.000 2.277 313 I HA 0.099 4.322 4.170 0.088 0.000 0.243 313 I C 0.905 176.928 176.117 -0.157 0.000 1.094 313 I CA 0.741 62.030 61.300 -0.019 0.000 1.393 313 I CB -0.996 37.043 38.000 0.064 0.000 1.078 313 I HN 0.252 nan 8.210 nan 0.000 0.417 314 F N 0.000 119.940 119.950 -0.017 0.000 2.286 314 F HA 0.000 4.580 4.527 0.088 0.000 0.279 314 F CA 0.000 57.987 58.000 -0.022 0.000 1.383 314 F CB 0.000 38.988 39.000 -0.019 0.000 1.145 314 F HN 0.000 nan 8.300 nan 0.000 0.574