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 2ho3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLKLGVIGTG AISHHFIEAA HTSGEYQLVA IYSRKLETAA TFASRYQNIQ DATA SEQUENCE LFDQLEVFFK SSFDLVYIAS PNSLHFAQAK AALSAGKHVI LEKPAVSQPQ DATA SEQUENCE EWFDLIQTAE KNNCFIFEAA RNYHEKAFTT IKNFLADXQV LGADFNYAKY DATA SEQUENCE SSKXXXXXXX XXXXXXXXXX XGGALMDLGI YPLYAAVRLF GKANDATYHA DATA SEQUENCE QQLDNSIDLN GDGILFYPDY QVHIKAGKNI TSNLPCEIYT TDGTLTLNTI DATA SEQUENCE EHIRSAIFTD HQGNQVQLPI QQAPHTMTEE VAAFAHMIQQ PDLNLYQTWL DATA SEQUENCE YDAGSVHELL YTMRQTAGIR F VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.621 32.600 0.034 0.000 1.302 2 L N 4.734 125.937 121.223 -0.032 0.000 2.313 2 L HA 0.376 4.714 4.340 -0.003 0.000 0.282 2 L C 0.061 177.017 176.870 0.143 0.000 1.092 2 L CA -0.365 54.488 54.840 0.022 0.000 0.831 2 L CB 0.630 42.619 42.059 -0.116 0.000 1.159 2 L HN 0.638 nan 8.230 nan 0.000 0.442 3 K N 3.925 124.433 120.400 0.180 0.000 2.349 3 K HA 0.307 4.625 4.320 -0.003 0.000 0.289 3 K C -0.650 176.109 176.600 0.265 0.000 1.064 3 K CA -0.454 55.967 56.287 0.223 0.000 0.947 3 K CB 1.012 33.646 32.500 0.224 0.000 1.007 3 K HN 0.273 nan 8.250 nan 0.000 0.478 4 L N 2.370 123.722 121.223 0.215 0.000 2.307 4 L HA 0.512 4.850 4.340 -0.003 0.000 0.284 4 L C -0.173 176.607 176.870 -0.149 0.000 1.023 4 L CA 0.086 55.003 54.840 0.128 0.000 0.810 4 L CB 1.553 43.758 42.059 0.243 0.000 1.231 4 L HN 0.634 nan 8.230 nan 0.000 0.423 5 G N 3.934 112.368 108.800 -0.610 0.000 2.432 5 G HA2 0.649 4.607 3.960 -0.003 0.000 0.331 5 G HA3 0.649 4.607 3.960 -0.003 0.000 0.331 5 G C -1.667 173.166 174.900 -0.110 0.000 1.170 5 G CA -0.524 44.145 45.100 -0.720 0.000 0.943 5 G HN 0.538 nan 8.290 nan 0.000 0.483 6 V N 1.896 121.889 119.914 0.131 0.000 2.638 6 V HA 0.456 4.574 4.120 -0.003 0.000 0.306 6 V C -0.423 175.642 176.094 -0.048 0.000 1.052 6 V CA -0.567 61.786 62.300 0.087 0.000 0.885 6 V CB 1.777 33.648 31.823 0.079 0.000 0.999 6 V HN 0.644 nan 8.190 nan 0.000 0.424 7 I N 3.586 124.100 120.570 -0.093 0.000 2.404 7 I HA 0.811 4.979 4.170 -0.003 0.000 0.293 7 I C 0.497 176.480 176.117 -0.224 0.000 0.992 7 I CA -0.249 60.955 61.300 -0.160 0.000 1.149 7 I CB 1.839 39.795 38.000 -0.074 0.000 1.315 7 I HN 0.880 nan 8.210 nan 0.000 0.446 8 G N 3.028 111.668 108.800 -0.267 0.000 3.367 8 G HA2 -0.079 3.879 3.960 -0.003 0.000 0.686 8 G HA3 -0.079 3.879 3.960 -0.003 0.000 0.686 8 G C -0.194 174.400 174.900 -0.510 0.000 1.146 8 G CA -0.321 44.608 45.100 -0.285 0.000 0.913 8 G HN 0.781 nan 8.290 nan 0.000 0.554 9 T N 0.047 114.309 114.554 -0.488 0.000 3.293 9 T HA 0.642 4.990 4.350 -0.003 0.000 0.276 9 T C 1.100 175.678 174.700 -0.203 0.000 1.003 9 T CA 0.740 62.381 62.100 -0.765 0.000 0.916 9 T CB 0.914 69.470 68.868 -0.520 0.000 1.134 9 T HN 1.653 nan 8.240 nan 0.000 0.530 10 G N 0.137 108.877 108.800 -0.100 0.000 2.531 10 G HA2 0.593 4.551 3.960 -0.003 0.000 0.313 10 G HA3 0.593 4.551 3.960 -0.003 0.000 0.313 10 G C 1.128 176.112 174.900 0.140 0.000 1.238 10 G CA -0.471 44.664 45.100 0.059 0.000 0.994 10 G HN 0.305 nan 8.290 nan 0.000 0.493 11 A N -0.153 122.737 122.820 0.116 0.000 1.986 11 A HA -0.127 4.191 4.320 -0.003 0.000 0.220 11 A C 2.257 179.754 177.584 -0.145 0.000 1.171 11 A CA 1.747 53.791 52.037 0.011 0.000 0.640 11 A CB -0.558 18.427 19.000 -0.026 0.000 0.811 11 A HN 0.685 nan 8.150 nan 0.000 0.451 12 I N -0.531 120.066 120.570 0.045 0.000 2.208 12 I HA -0.238 3.930 4.170 -0.003 0.000 0.245 12 I C 2.463 178.724 176.117 0.240 0.000 1.097 12 I CA 1.809 63.209 61.300 0.167 0.000 1.363 12 I CB -0.023 38.109 38.000 0.220 0.000 1.051 12 I HN 0.272 nan 8.210 nan 0.000 0.413 13 S N -0.185 115.660 115.700 0.242 0.000 2.368 13 S HA -0.204 4.264 4.470 -0.003 0.000 0.225 13 S C 1.907 176.713 174.600 0.345 0.000 1.030 13 S CA 1.007 59.404 58.200 0.328 0.000 0.999 13 S CB -0.512 62.773 63.200 0.142 0.000 0.844 13 S HN 0.542 nan 8.310 nan 0.000 0.459 14 H N 0.996 120.271 119.070 0.341 0.000 2.319 14 H HA -0.064 4.490 4.556 -0.003 0.000 0.299 14 H C 2.202 177.588 175.328 0.097 0.000 1.092 14 H CA 1.707 57.848 56.048 0.156 0.000 1.302 14 H CB -0.606 29.127 29.762 -0.048 0.000 1.373 14 H HN 0.451 nan 8.280 nan 0.000 0.497 15 H N -0.619 118.582 119.070 0.218 0.000 2.353 15 H HA -0.115 4.439 4.556 -0.003 0.000 0.300 15 H C 2.296 177.602 175.328 -0.038 0.000 1.090 15 H CA 0.963 57.042 56.048 0.053 0.000 1.327 15 H CB -0.964 28.834 29.762 0.060 0.000 1.383 15 H HN 0.291 nan 8.280 nan 0.000 0.508 16 F N 1.101 121.023 119.950 -0.048 0.000 2.102 16 F HA -0.133 4.392 4.527 -0.003 0.000 0.298 16 F C 2.364 177.946 175.800 -0.363 0.000 1.105 16 F CA 1.010 58.816 58.000 -0.324 0.000 1.239 16 F CB -0.468 38.063 39.000 -0.782 0.000 0.991 16 F HN -0.026 nan 8.300 nan 0.000 0.474 17 I N 0.374 120.848 120.570 -0.159 0.000 2.179 17 I HA -0.298 3.870 4.170 -0.003 0.000 0.242 17 I C 2.284 178.118 176.117 -0.472 0.000 1.088 17 I CA 1.756 62.828 61.300 -0.381 0.000 1.357 17 I CB -0.613 37.235 38.000 -0.254 0.000 1.051 17 I HN 0.189 nan 8.210 nan 0.000 0.409 18 E N 0.869 120.958 120.200 -0.184 0.000 2.070 18 E HA -0.276 4.072 4.350 -0.003 0.000 0.197 18 E C 2.325 178.794 176.600 -0.218 0.000 1.004 18 E CA 1.573 57.905 56.400 -0.115 0.000 0.805 18 E CB -0.265 29.402 29.700 -0.055 0.000 0.744 18 E HN 0.547 nan 8.360 nan 0.000 0.451 19 A N 1.265 123.881 122.820 -0.340 0.000 1.902 19 A HA -0.138 4.180 4.320 -0.003 0.000 0.217 19 A C 2.384 179.703 177.584 -0.442 0.000 1.181 19 A CA 1.773 53.585 52.037 -0.374 0.000 0.623 19 A CB -0.769 17.980 19.000 -0.418 0.000 0.818 19 A HN 0.311 nan 8.150 nan 0.000 0.443 20 A N -0.619 121.748 122.820 -0.754 0.000 1.883 20 A HA -0.219 4.099 4.320 -0.003 0.000 0.217 20 A C 1.952 179.435 177.584 -0.169 0.000 1.186 20 A CA 1.801 53.333 52.037 -0.842 0.000 0.624 20 A CB -1.125 17.093 19.000 -1.304 0.000 0.822 20 A HN 0.764 nan 8.150 nan 0.000 0.444 21 H N -1.203 117.771 119.070 -0.160 0.000 2.353 21 H HA -0.094 4.460 4.556 -0.003 0.000 0.300 21 H C 2.310 177.628 175.328 -0.017 0.000 1.090 21 H CA 1.352 57.382 56.048 -0.031 0.000 1.327 21 H CB -0.067 29.685 29.762 -0.016 0.000 1.383 21 H HN 0.465 nan 8.280 nan 0.000 0.508 22 T N -0.046 114.548 114.554 0.065 0.000 2.833 22 T HA -0.190 4.158 4.350 -0.003 0.000 0.269 22 T C 2.306 177.023 174.700 0.030 0.000 1.054 22 T CA 1.407 63.524 62.100 0.029 0.000 1.135 22 T CB -0.292 68.569 68.868 -0.013 0.000 0.869 22 T HN 0.483 nan 8.240 nan 0.000 0.466 23 S N 0.636 116.354 115.700 0.030 0.000 2.474 23 S HA 0.142 4.610 4.470 -0.003 0.000 0.235 23 S C 2.005 176.651 174.600 0.077 0.000 0.997 23 S CA 1.064 59.298 58.200 0.055 0.000 0.949 23 S CB -0.705 62.557 63.200 0.103 0.000 0.766 23 S HN 0.758 nan 8.310 nan 0.000 0.517 24 G N 0.809 109.670 108.800 0.101 0.000 2.168 24 G HA2 -0.230 3.728 3.960 -0.003 0.000 0.263 24 G HA3 -0.230 3.728 3.960 -0.003 0.000 0.263 24 G C 0.534 175.480 174.900 0.077 0.000 0.977 24 G CA 0.522 45.668 45.100 0.077 0.000 0.659 24 G HN 0.564 nan 8.290 nan 0.000 0.533 25 E N -1.121 119.149 120.200 0.117 0.000 2.526 25 E HA 0.270 4.618 4.350 -0.003 0.000 0.208 25 E C 0.047 176.570 176.600 -0.128 0.000 0.997 25 E CA 0.187 56.569 56.400 -0.030 0.000 0.961 25 E CB 0.519 30.141 29.700 -0.130 0.000 1.030 25 E HN 0.654 nan 8.360 nan 0.000 0.483 26 Y N 0.821 121.164 120.300 0.073 0.000 2.545 26 Y HA 0.343 4.891 4.550 -0.003 0.000 0.348 26 Y C -0.073 175.934 175.900 0.180 0.000 1.002 26 Y CA -1.276 56.890 58.100 0.110 0.000 1.039 26 Y CB 1.676 40.177 38.460 0.068 0.000 1.271 26 Y HN -0.235 nan 8.280 nan 0.000 0.467 27 Q N 1.819 121.824 119.800 0.342 0.000 2.274 27 Q HA 0.515 4.853 4.340 -0.003 0.000 0.268 27 Q C -1.749 174.435 176.000 0.307 0.000 1.015 27 Q CA -1.112 54.876 55.803 0.308 0.000 0.775 27 Q CB 2.427 31.252 28.738 0.145 0.000 1.256 27 Q HN 0.670 nan 8.270 nan 0.000 0.442 28 L N 3.916 125.387 121.223 0.414 0.000 2.513 28 L HA 0.078 4.416 4.340 -0.003 0.000 0.272 28 L C 0.300 177.272 176.870 0.170 0.000 1.187 28 L CA 0.732 55.688 54.840 0.193 0.000 0.895 28 L CB 1.302 43.384 42.059 0.038 0.000 1.147 28 L HN 0.817 nan 8.230 nan 0.000 0.483 29 V N 1.742 121.749 119.914 0.155 0.000 3.480 29 V HA 0.741 4.859 4.120 -0.003 0.000 0.263 29 V C 0.409 176.655 176.094 0.252 0.000 1.442 29 V CA 0.431 62.848 62.300 0.195 0.000 1.053 29 V CB -0.234 31.722 31.823 0.220 0.000 0.846 29 V HN 0.946 nan 8.190 nan 0.000 0.440 30 A N 0.281 123.247 122.820 0.244 0.000 2.488 30 A HA 0.876 5.194 4.320 -0.003 0.000 0.298 30 A C -1.346 176.477 177.584 0.399 0.000 1.044 30 A CA -0.420 51.876 52.037 0.431 0.000 0.693 30 A CB 1.765 21.096 19.000 0.551 0.000 1.272 30 A HN 0.321 nan 8.150 nan 0.000 0.402 31 I N 1.831 122.649 120.570 0.415 0.000 2.533 31 I HA 0.367 4.535 4.170 -0.003 0.000 0.290 31 I C -1.144 174.994 176.117 0.034 0.000 1.056 31 I CA -0.614 60.789 61.300 0.172 0.000 1.057 31 I CB 2.119 40.207 38.000 0.147 0.000 1.240 31 I HN 0.773 nan 8.210 nan 0.000 0.423 32 Y N 6.268 126.232 120.300 -0.560 0.000 2.387 32 Y HA 0.728 5.277 4.550 -0.003 0.000 0.336 32 Y C -0.392 175.265 175.900 -0.404 0.000 1.067 32 Y CA -0.255 57.455 58.100 -0.650 0.000 1.114 32 Y CB 1.697 39.300 38.460 -1.428 0.000 1.208 32 Y HN 0.532 nan 8.280 nan 0.000 0.458 33 S N 5.169 120.074 115.700 -1.326 0.000 2.537 33 S HA 0.303 4.771 4.470 -0.003 0.000 0.270 33 S C 0.395 174.349 174.600 -1.077 0.000 1.142 33 S CA -0.841 56.672 58.200 -1.145 0.000 0.870 33 S CB 1.601 64.495 63.200 -0.510 0.000 1.112 33 S HN 0.981 nan 8.310 nan 0.000 0.466 34 R N 1.840 121.928 120.500 -0.687 0.000 2.105 34 R HA 0.050 4.388 4.340 -0.003 0.000 0.239 34 R C 0.013 176.196 176.300 -0.195 0.000 1.135 34 R CA 1.235 57.161 56.100 -0.290 0.000 0.967 34 R CB -0.047 30.188 30.300 -0.109 0.000 0.861 34 R HN 0.466 nan 8.270 nan 0.000 0.442 35 K N 1.259 121.542 120.400 -0.196 0.000 2.263 35 K HA 0.057 4.375 4.320 -0.003 0.000 0.272 35 K C 0.349 176.865 176.600 -0.142 0.000 1.033 35 K CA -0.334 55.877 56.287 -0.127 0.000 0.884 35 K CB 1.702 34.149 32.500 -0.088 0.000 1.107 35 K HN 0.007 nan 8.250 nan 0.000 0.460 36 L N 3.889 125.048 121.223 -0.106 0.000 2.187 36 L HA -0.188 4.150 4.340 -0.003 0.000 0.213 36 L C 1.428 178.264 176.870 -0.057 0.000 1.100 36 L CA 1.981 56.769 54.840 -0.088 0.000 0.765 36 L CB -0.085 41.939 42.059 -0.058 0.000 0.904 36 L HN 0.625 nan 8.230 nan 0.000 0.437 37 E N -1.254 118.920 120.200 -0.044 0.000 2.110 37 E HA -0.170 4.178 4.350 -0.003 0.000 0.193 37 E C 2.045 178.638 176.600 -0.012 0.000 0.988 37 E CA 1.785 58.172 56.400 -0.021 0.000 0.804 37 E CB -0.409 29.280 29.700 -0.018 0.000 0.745 37 E HN 0.461 nan 8.360 nan 0.000 0.458 38 T N 0.507 115.039 114.554 -0.036 0.000 2.708 38 T HA -0.169 4.179 4.350 -0.003 0.000 0.266 38 T C 1.988 176.691 174.700 0.005 0.000 1.037 38 T CA 1.301 63.386 62.100 -0.025 0.000 1.146 38 T CB -0.408 68.415 68.868 -0.075 0.000 0.865 38 T HN 0.292 nan 8.240 nan 0.000 0.435 39 A N 1.566 124.358 122.820 -0.046 0.000 1.908 39 A HA 0.081 4.399 4.320 -0.003 0.000 0.218 39 A C 2.654 180.304 177.584 0.110 0.000 1.181 39 A CA 1.970 54.007 52.037 0.001 0.000 0.627 39 A CB -1.161 17.797 19.000 -0.069 0.000 0.818 39 A HN 0.519 nan 8.150 nan 0.000 0.445 40 A N -1.091 121.767 122.820 0.063 0.000 1.877 40 A HA -0.093 4.225 4.320 -0.003 0.000 0.216 40 A C 2.326 179.965 177.584 0.093 0.000 1.186 40 A CA 2.345 54.426 52.037 0.073 0.000 0.620 40 A CB -1.362 17.657 19.000 0.033 0.000 0.822 40 A HN 0.432 nan 8.150 nan 0.000 0.443 41 T N -0.806 113.801 114.554 0.088 0.000 2.684 41 T HA -0.165 4.184 4.350 -0.003 0.000 0.267 41 T C 1.628 176.414 174.700 0.142 0.000 1.036 41 T CA 1.687 63.841 62.100 0.089 0.000 1.148 41 T CB -0.430 68.483 68.868 0.076 0.000 0.863 41 T HN 0.473 nan 8.240 nan 0.000 0.436 42 F N 2.000 121.986 119.950 0.059 0.000 2.134 42 F HA 0.006 4.532 4.527 -0.003 0.000 0.299 42 F C 2.272 178.202 175.800 0.216 0.000 1.097 42 F CA 1.146 59.215 58.000 0.115 0.000 1.264 42 F CB -0.330 38.683 39.000 0.022 0.000 1.001 42 F HN 0.134 nan 8.300 nan 0.000 0.479 43 A N -0.545 122.461 122.820 0.310 0.000 2.238 43 A HA 0.043 4.361 4.320 -0.003 0.000 0.208 43 A C 2.105 179.761 177.584 0.121 0.000 1.177 43 A CA 0.832 53.067 52.037 0.331 0.000 0.804 43 A CB -1.192 18.019 19.000 0.350 0.000 0.823 43 A HN 0.481 nan 8.150 nan 0.000 0.482 44 S N 1.387 117.089 115.700 0.005 0.000 2.400 44 S HA -0.280 4.188 4.470 -0.003 0.000 0.232 44 S C 1.922 176.444 174.600 -0.130 0.000 1.025 44 S CA 1.317 59.490 58.200 -0.045 0.000 0.993 44 S CB -0.525 62.647 63.200 -0.048 0.000 0.808 44 S HN 0.843 nan 8.310 nan 0.000 0.478 45 R N -0.022 120.288 120.500 -0.317 0.000 2.240 45 R HA 0.121 4.459 4.340 -0.003 0.000 0.203 45 R C -0.314 175.764 176.300 -0.371 0.000 1.011 45 R CA 0.217 56.060 56.100 -0.428 0.000 1.007 45 R CB -0.359 29.548 30.300 -0.655 0.000 0.911 45 R HN 0.460 nan 8.270 nan 0.000 0.468 46 Y N 1.626 121.934 120.300 0.013 0.000 2.419 46 Y HA 0.379 4.927 4.550 -0.003 0.000 0.328 46 Y C 0.069 176.001 175.900 0.053 0.000 1.162 46 Y CA -1.057 57.076 58.100 0.055 0.000 1.174 46 Y CB 1.224 39.749 38.460 0.109 0.000 1.228 46 Y HN -0.063 nan 8.280 nan 0.000 0.473 47 Q N 0.610 120.542 119.800 0.221 0.000 2.345 47 Q HA 0.347 4.685 4.340 -0.003 0.000 0.268 47 Q C -0.822 175.254 176.000 0.127 0.000 1.054 47 Q CA -1.147 54.734 55.803 0.130 0.000 0.835 47 Q CB 1.380 30.167 28.738 0.081 0.000 1.339 47 Q HN 0.691 nan 8.270 nan 0.000 0.447 48 N N 0.889 119.650 118.700 0.101 0.000 2.696 48 N HA -0.154 4.584 4.740 -0.003 0.000 0.256 48 N C -1.454 174.130 175.510 0.122 0.000 1.031 48 N CA 0.615 53.722 53.050 0.095 0.000 0.730 48 N CB -0.731 37.803 38.487 0.079 0.000 0.894 48 N HN 0.414 nan 8.380 nan 0.000 0.544 49 I N 0.428 121.081 120.570 0.139 0.000 2.354 49 I HA 0.169 4.338 4.170 -0.003 0.000 0.292 49 I C 0.829 177.033 176.117 0.146 0.000 0.989 49 I CA -0.455 60.946 61.300 0.169 0.000 1.188 49 I CB 1.369 39.493 38.000 0.207 0.000 1.342 49 I HN 0.158 nan 8.210 nan 0.000 0.457 50 Q N 5.856 125.765 119.800 0.182 0.000 2.286 50 Q HA 0.380 4.718 4.340 -0.003 0.000 0.267 50 Q C -0.852 175.210 176.000 0.104 0.000 1.028 50 Q CA -0.100 55.767 55.803 0.107 0.000 0.901 50 Q CB 1.128 30.009 28.738 0.238 0.000 1.183 50 Q HN 0.457 nan 8.270 nan 0.000 0.392 51 L N 3.624 124.784 121.223 -0.105 0.000 2.295 51 L HA 0.513 4.852 4.340 -0.003 0.000 0.285 51 L C -0.655 176.063 176.870 -0.254 0.000 1.035 51 L CA -0.452 54.360 54.840 -0.046 0.000 0.806 51 L CB 0.500 42.544 42.059 -0.025 0.000 1.214 51 L HN 0.495 nan 8.230 nan 0.000 0.426 52 F N 0.914 120.909 119.950 0.074 0.000 2.540 52 F HA 0.274 4.800 4.527 -0.003 0.000 0.317 52 F C 0.605 176.413 175.800 0.013 0.000 1.104 52 F CA -0.494 57.574 58.000 0.113 0.000 0.913 52 F CB 1.940 41.107 39.000 0.279 0.000 1.170 52 F HN 0.386 nan 8.300 nan 0.000 0.450 53 D N -0.025 120.513 120.400 0.230 0.000 2.474 53 D HA 0.055 4.693 4.640 -0.003 0.000 0.213 53 D C -0.252 176.216 176.300 0.279 0.000 1.120 53 D CA 0.637 54.699 54.000 0.104 0.000 0.836 53 D CB 0.553 41.374 40.800 0.034 0.000 1.019 53 D HN 0.289 nan 8.370 nan 0.000 0.507 54 Q N 1.388 121.399 119.800 0.351 0.000 2.381 54 Q HA 0.165 4.503 4.340 -0.003 0.000 0.263 54 Q C 0.808 176.881 176.000 0.121 0.000 1.030 54 Q CA -0.464 55.481 55.803 0.237 0.000 0.772 54 Q CB 2.197 31.052 28.738 0.195 0.000 1.232 54 Q HN 0.108 nan 8.270 nan 0.000 0.476 55 L N 2.743 123.899 121.223 -0.112 0.000 1.989 55 L HA -0.230 4.108 4.340 -0.003 0.000 0.211 55 L C 1.985 178.615 176.870 -0.400 0.000 1.071 55 L CA 2.209 56.685 54.840 -0.607 0.000 0.749 55 L CB -0.134 41.545 42.059 -0.634 0.000 0.890 55 L HN 0.604 nan 8.230 nan 0.000 0.431 56 E N -1.046 119.086 120.200 -0.114 0.000 2.153 56 E HA -0.141 4.207 4.350 -0.003 0.000 0.194 56 E C 2.081 178.677 176.600 -0.007 0.000 0.988 56 E CA 1.333 57.744 56.400 0.018 0.000 0.811 56 E CB -0.246 29.481 29.700 0.045 0.000 0.746 56 E HN 0.367 nan 8.360 nan 0.000 0.466 57 V N 0.600 120.520 119.914 0.009 0.000 2.358 57 V HA -0.187 3.931 4.120 -0.003 0.000 0.246 57 V C 2.086 178.101 176.094 -0.130 0.000 1.047 57 V CA 1.753 64.078 62.300 0.042 0.000 1.035 57 V CB -0.713 31.230 31.823 0.199 0.000 0.658 57 V HN 0.325 nan 8.190 nan 0.000 0.452 58 F N 0.877 120.543 119.950 -0.474 0.000 2.065 58 F HA -0.242 4.283 4.527 -0.003 0.000 0.298 58 F C 2.044 177.552 175.800 -0.485 0.000 1.112 58 F CA 1.879 59.328 58.000 -0.918 0.000 1.212 58 F CB -0.486 38.064 39.000 -0.749 0.000 0.975 58 F HN 0.154 nan 8.300 nan 0.000 0.476 59 F N 0.864 120.618 119.950 -0.327 0.000 2.234 59 F HA -0.060 4.465 4.527 -0.003 0.000 0.299 59 F C 2.152 177.637 175.800 -0.526 0.000 1.087 59 F CA 1.261 59.007 58.000 -0.423 0.000 1.340 59 F CB -1.017 37.863 39.000 -0.200 0.000 1.031 59 F HN -0.014 nan 8.300 nan 0.000 0.500 60 K N -0.432 119.837 120.400 -0.219 0.000 2.444 60 K HA 0.109 4.427 4.320 -0.003 0.000 0.193 60 K C 0.909 177.332 176.600 -0.296 0.000 1.024 60 K CA -0.039 56.111 56.287 -0.228 0.000 1.077 60 K CB 0.104 32.538 32.500 -0.111 0.000 0.833 60 K HN 0.026 nan 8.250 nan 0.000 0.517 61 S N 0.722 116.146 115.700 -0.461 0.000 2.617 61 S HA 0.006 4.474 4.470 -0.003 0.000 0.259 61 S C 0.933 175.263 174.600 -0.450 0.000 1.301 61 S CA -0.460 57.517 58.200 -0.370 0.000 0.984 61 S CB 0.987 63.974 63.200 -0.355 0.000 0.954 61 S HN 0.347 nan 8.310 nan 0.000 0.572 62 S N 0.779 116.362 115.700 -0.195 0.000 2.768 62 S HA 0.216 4.684 4.470 -0.003 0.000 0.246 62 S C 0.116 174.682 174.600 -0.056 0.000 1.006 62 S CA -0.583 57.539 58.200 -0.130 0.000 1.075 62 S CB -1.052 62.138 63.200 -0.017 0.000 0.786 62 S HN 0.519 nan 8.310 nan 0.000 0.468 63 F N 0.162 120.076 119.950 -0.060 0.000 2.375 63 F HA 0.664 5.189 4.527 -0.003 0.000 0.317 63 F C 0.751 176.537 175.800 -0.023 0.000 1.124 63 F CA -1.433 56.552 58.000 -0.024 0.000 1.050 63 F CB 0.409 39.391 39.000 -0.029 0.000 1.314 63 F HN -0.141 nan 8.300 nan 0.000 0.511 64 D N 0.024 120.654 120.400 0.384 0.000 2.323 64 D HA 0.151 4.789 4.640 -0.003 0.000 0.218 64 D C 0.110 176.618 176.300 0.347 0.000 0.973 64 D CA 1.004 55.159 54.000 0.258 0.000 0.890 64 D CB 0.728 41.677 40.800 0.248 0.000 1.011 64 D HN 0.544 nan 8.370 nan 0.000 0.499 65 L N -1.821 119.695 121.223 0.487 0.000 2.465 65 L HA 0.664 5.002 4.340 -0.003 0.000 0.257 65 L C -1.506 175.552 176.870 0.314 0.000 0.988 65 L CA -0.946 54.151 54.840 0.427 0.000 0.827 65 L CB 2.924 45.255 42.059 0.454 0.000 1.397 65 L HN -0.302 nan 8.230 nan 0.000 0.410 66 V N 2.319 122.392 119.914 0.265 0.000 2.540 66 V HA 0.486 4.604 4.120 -0.003 0.000 0.302 66 V C -1.442 174.736 176.094 0.140 0.000 1.035 66 V CA -0.345 62.041 62.300 0.143 0.000 0.873 66 V CB 1.769 33.767 31.823 0.291 0.000 0.992 66 V HN 0.762 nan 8.190 nan 0.000 0.428 67 Y N 7.150 127.403 120.300 -0.078 0.000 2.350 67 Y HA 0.634 5.183 4.550 -0.003 0.000 0.340 67 Y C -0.172 175.608 175.900 -0.200 0.000 1.006 67 Y CA -0.899 57.032 58.100 -0.282 0.000 1.166 67 Y CB 1.052 39.108 38.460 -0.673 0.000 1.168 67 Y HN 0.579 nan 8.280 nan 0.000 0.502 68 I N 6.869 127.031 120.570 -0.680 0.000 2.359 68 I HA 0.418 4.587 4.170 -0.003 0.000 0.284 68 I C -0.030 175.603 176.117 -0.807 0.000 1.018 68 I CA -0.555 60.403 61.300 -0.570 0.000 1.173 68 I CB 1.388 39.176 38.000 -0.354 0.000 1.326 68 I HN 0.832 nan 8.210 nan 0.000 0.462 69 A N 4.527 126.972 122.820 -0.624 0.000 2.705 69 A HA 0.400 4.718 4.320 -0.003 0.000 0.294 69 A C 0.536 178.064 177.584 -0.095 0.000 1.039 69 A CA -0.397 51.412 52.037 -0.381 0.000 1.005 69 A CB -0.071 18.684 19.000 -0.407 0.000 1.192 69 A HN 0.648 nan 8.150 nan 0.000 0.513 70 S N -0.007 115.698 115.700 0.008 0.000 2.624 70 S HA 0.555 5.023 4.470 -0.003 0.000 0.263 70 S C -2.733 171.919 174.600 0.087 0.000 1.287 70 S CA -1.231 57.004 58.200 0.058 0.000 0.990 70 S CB -0.113 63.137 63.200 0.084 0.000 0.950 70 S HN 0.181 nan 8.310 nan 0.000 0.561 71 P HA 0.040 nan 4.420 nan 0.000 0.264 71 P C 0.688 177.805 177.300 -0.305 0.000 1.179 71 P CA -0.052 62.985 63.100 -0.106 0.000 0.763 71 P CB 0.194 31.857 31.700 -0.062 0.000 0.806 72 N N 0.946 119.349 118.700 -0.495 0.000 2.443 72 N HA -0.144 4.594 4.740 -0.003 0.000 0.184 72 N C 1.111 176.380 175.510 -0.401 0.000 1.037 72 N CA 1.095 53.616 53.050 -0.882 0.000 0.896 72 N CB -0.405 37.768 38.487 -0.523 0.000 0.959 72 N HN 0.405 nan 8.380 nan 0.000 0.442 73 S N 0.955 116.538 115.700 -0.194 0.000 2.474 73 S HA 0.037 4.505 4.470 -0.003 0.000 0.235 73 S C 1.825 176.423 174.600 -0.004 0.000 0.997 73 S CA 0.275 58.433 58.200 -0.070 0.000 0.949 73 S CB -0.360 62.814 63.200 -0.043 0.000 0.766 73 S HN 0.301 nan 8.310 nan 0.000 0.517 74 L N -0.045 121.179 121.223 0.002 0.000 2.554 74 L HA 0.244 4.582 4.340 -0.003 0.000 0.225 74 L C 2.383 179.360 176.870 0.179 0.000 1.104 74 L CA 0.233 55.126 54.840 0.088 0.000 0.866 74 L CB -0.518 41.592 42.059 0.085 0.000 1.047 74 L HN 0.390 nan 8.230 nan 0.000 0.468 75 H N -0.423 118.671 119.070 0.039 0.000 2.290 75 H HA -0.261 4.293 4.556 -0.003 0.000 0.298 75 H C 2.147 177.501 175.328 0.044 0.000 1.087 75 H CA 1.931 57.996 56.048 0.028 0.000 1.291 75 H CB -0.016 29.761 29.762 0.025 0.000 1.369 75 H HN 0.244 nan 8.280 nan 0.000 0.492 76 F N 1.487 121.497 119.950 0.099 0.000 2.069 76 F HA -0.250 4.275 4.527 -0.004 0.000 0.298 76 F C 2.573 178.366 175.800 -0.012 0.000 1.113 76 F CA 1.356 59.368 58.000 0.019 0.000 1.214 76 F CB -0.511 38.487 39.000 -0.003 0.000 0.978 76 F HN 0.086 nan 8.300 nan 0.000 0.474 77 A N -0.216 122.591 122.820 -0.021 0.000 1.902 77 A HA -0.213 4.105 4.320 -0.003 0.000 0.217 77 A C 2.141 179.634 177.584 -0.152 0.000 1.181 77 A CA 1.792 53.759 52.037 -0.116 0.000 0.623 77 A CB -0.849 18.179 19.000 0.048 0.000 0.818 77 A HN 0.621 nan 8.150 nan 0.000 0.443 78 Q N -0.733 119.040 119.800 -0.045 0.000 2.046 78 Q HA -0.054 4.284 4.340 -0.003 0.000 0.200 78 Q C 2.465 178.311 176.000 -0.257 0.000 0.975 78 Q CA 1.308 57.123 55.803 0.020 0.000 0.836 78 Q CB -0.367 28.468 28.738 0.161 0.000 0.896 78 Q HN 0.670 nan 8.270 nan 0.000 0.428 79 A N 1.467 124.135 122.820 -0.254 0.000 1.902 79 A HA -0.230 4.088 4.320 -0.003 0.000 0.217 79 A C 2.004 179.315 177.584 -0.455 0.000 1.181 79 A CA 1.609 53.446 52.037 -0.332 0.000 0.623 79 A CB -0.432 18.432 19.000 -0.226 0.000 0.818 79 A HN 0.197 nan 8.150 nan 0.000 0.443 80 K N -0.394 119.681 120.400 -0.540 0.000 2.057 80 K HA -0.119 4.199 4.320 -0.003 0.000 0.207 80 K C 2.180 178.512 176.600 -0.447 0.000 1.049 80 K CA 1.234 57.196 56.287 -0.541 0.000 0.931 80 K CB -0.312 31.753 32.500 -0.725 0.000 0.714 80 K HN 0.391 nan 8.250 nan 0.000 0.440 81 A N 0.979 123.518 122.820 -0.468 0.000 1.902 81 A HA -0.098 4.220 4.320 -0.003 0.000 0.217 81 A C 2.309 179.455 177.584 -0.730 0.000 1.181 81 A CA 1.834 53.594 52.037 -0.461 0.000 0.623 81 A CB -0.783 18.052 19.000 -0.275 0.000 0.818 81 A HN 0.468 nan 8.150 nan 0.000 0.443 82 A N -0.106 121.990 122.820 -1.207 0.000 1.883 82 A HA -0.086 4.232 4.320 -0.003 0.000 0.217 82 A C 2.188 179.457 177.584 -0.526 0.000 1.186 82 A CA 1.604 52.987 52.037 -1.090 0.000 0.624 82 A CB -0.709 17.720 19.000 -0.952 0.000 0.822 82 A HN 0.477 nan 8.150 nan 0.000 0.444 83 L N -0.358 120.605 121.223 -0.433 0.000 2.046 83 L HA -0.175 4.163 4.340 -0.003 0.000 0.208 83 L C 2.794 179.494 176.870 -0.284 0.000 1.077 83 L CA 1.535 56.186 54.840 -0.316 0.000 0.747 83 L CB -0.513 41.374 42.059 -0.286 0.000 0.896 83 L HN 0.316 nan 8.230 nan 0.000 0.432 84 S N -0.091 115.436 115.700 -0.289 0.000 2.419 84 S HA -0.117 4.351 4.470 -0.003 0.000 0.233 84 S C 1.858 176.332 174.600 -0.209 0.000 1.016 84 S CA 1.134 59.199 58.200 -0.225 0.000 0.974 84 S CB -0.221 62.856 63.200 -0.205 0.000 0.786 84 S HN 0.497 nan 8.310 nan 0.000 0.492 85 A N 0.199 122.869 122.820 -0.249 0.000 2.275 85 A HA 0.531 4.850 4.320 -0.003 0.000 0.212 85 A C 1.483 178.922 177.584 -0.242 0.000 1.201 85 A CA 0.540 52.446 52.037 -0.219 0.000 0.843 85 A CB -0.628 18.249 19.000 -0.205 0.000 0.873 85 A HN 0.822 nan 8.150 nan 0.000 0.492 86 G N -0.258 108.390 108.800 -0.254 0.000 2.137 86 G HA2 -0.205 3.753 3.960 -0.003 0.000 0.237 86 G HA3 -0.205 3.753 3.960 -0.003 0.000 0.237 86 G C -0.104 174.598 174.900 -0.330 0.000 1.002 86 G CA 0.261 45.200 45.100 -0.268 0.000 0.702 86 G HN 0.379 nan 8.290 nan 0.000 0.515 87 K N 0.858 121.071 120.400 -0.313 0.000 2.159 87 K HA 0.420 4.738 4.320 -0.003 0.000 0.266 87 K C 0.390 176.851 176.600 -0.232 0.000 0.975 87 K CA -0.795 55.336 56.287 -0.261 0.000 0.865 87 K CB 0.858 33.283 32.500 -0.125 0.000 1.087 87 K HN 0.401 nan 8.250 nan 0.000 0.446 88 H N 0.603 119.685 119.070 0.019 0.000 2.690 88 H HA 0.177 4.731 4.556 -0.003 0.000 0.365 88 H C -0.094 175.253 175.328 0.032 0.000 1.142 88 H CA -0.115 55.949 56.048 0.026 0.000 1.417 88 H CB 0.759 30.617 29.762 0.160 0.000 1.446 88 H HN 0.078 nan 8.280 nan 0.000 0.599 89 V N 4.419 124.381 119.914 0.080 0.000 2.638 89 V HA 0.268 4.386 4.120 -0.003 0.000 0.306 89 V C 0.200 176.318 176.094 0.039 0.000 1.052 89 V CA -0.620 61.695 62.300 0.026 0.000 0.885 89 V CB 1.966 33.741 31.823 -0.081 0.000 0.999 89 V HN 0.523 nan 8.190 nan 0.000 0.424 90 I N 5.535 126.147 120.570 0.069 0.000 2.355 90 I HA 0.436 4.604 4.170 -0.003 0.000 0.288 90 I C -0.599 175.464 176.117 -0.091 0.000 0.999 90 I CA -0.316 61.002 61.300 0.030 0.000 1.163 90 I CB 1.478 39.519 38.000 0.068 0.000 1.316 90 I HN 0.332 nan 8.210 nan 0.000 0.454 91 L N 5.587 126.763 121.223 -0.079 0.000 2.282 91 L HA 0.354 4.692 4.340 -0.003 0.000 0.288 91 L C 0.313 177.088 176.870 -0.157 0.000 1.033 91 L CA -0.598 54.098 54.840 -0.239 0.000 0.807 91 L CB 1.380 43.350 42.059 -0.148 0.000 1.209 91 L HN 0.523 nan 8.230 nan 0.000 0.423 92 E N 3.255 123.281 120.200 -0.289 0.000 2.398 92 E HA 0.056 4.404 4.350 -0.003 0.000 0.263 92 E C -0.572 176.070 176.600 0.070 0.000 1.046 92 E CA -0.372 55.995 56.400 -0.056 0.000 0.908 92 E CB 0.678 30.314 29.700 -0.106 0.000 0.963 92 E HN 0.353 nan 8.360 nan 0.000 0.431 93 K N 4.032 124.479 120.400 0.077 0.000 2.258 93 K HA 0.323 4.641 4.320 -0.003 0.000 0.264 93 K C -2.305 174.332 176.600 0.062 0.000 1.007 93 K CA -1.374 54.944 56.287 0.052 0.000 0.941 93 K CB -0.263 32.202 32.500 -0.059 0.000 0.966 93 K HN 0.239 nan 8.250 nan 0.000 0.480 94 P HA 0.051 nan 4.420 nan 0.000 0.276 94 P C -0.147 177.254 177.300 0.169 0.000 1.230 94 P CA -0.346 62.827 63.100 0.121 0.000 0.776 94 P CB 1.471 33.232 31.700 0.101 0.000 0.888 95 A N 3.984 126.885 122.820 0.135 0.000 1.940 95 A HA 0.019 4.338 4.320 -0.003 0.000 0.219 95 A C 1.103 178.779 177.584 0.154 0.000 1.176 95 A CA 2.041 54.147 52.037 0.114 0.000 0.631 95 A CB -0.770 18.212 19.000 -0.031 0.000 0.814 95 A HN 0.576 nan 8.150 nan 0.000 0.446 96 V N -4.455 115.389 119.914 -0.116 0.000 3.159 96 V HA 0.674 4.792 4.120 -0.003 0.000 0.308 96 V C 0.546 176.566 176.094 -0.124 0.000 1.190 96 V CA 0.088 62.323 62.300 -0.109 0.000 1.037 96 V CB 1.485 33.197 31.823 -0.186 0.000 1.060 96 V HN 0.518 nan 8.190 nan 0.000 0.437 97 S N -0.294 115.358 115.700 -0.080 0.000 2.535 97 S HA 0.281 4.749 4.470 -0.003 0.000 0.214 97 S C 0.351 174.947 174.600 -0.008 0.000 0.980 97 S CA 0.398 58.578 58.200 -0.034 0.000 0.907 97 S CB -0.400 62.783 63.200 -0.029 0.000 0.790 97 S HN 1.304 nan 8.310 nan 0.000 0.510 98 Q N -0.473 119.264 119.800 -0.106 0.000 2.386 98 Q HA 0.405 4.743 4.340 -0.003 0.000 0.274 98 Q C -2.910 172.907 176.000 -0.304 0.000 1.011 98 Q CA -1.978 53.710 55.803 -0.192 0.000 0.867 98 Q CB 1.338 29.949 28.738 -0.211 0.000 1.409 98 Q HN -0.060 nan 8.270 nan 0.000 0.395 99 P HA -0.231 nan 4.420 nan 0.000 0.218 99 P C 1.166 178.241 177.300 -0.376 0.000 1.149 99 P CA 1.317 64.208 63.100 -0.348 0.000 0.817 99 P CB 0.413 31.981 31.700 -0.219 0.000 0.785 100 Q N 0.983 120.655 119.800 -0.214 0.000 2.170 100 Q HA -0.170 4.168 4.340 -0.003 0.000 0.203 100 Q C 2.129 178.058 176.000 -0.119 0.000 0.976 100 Q CA 1.626 57.405 55.803 -0.040 0.000 0.858 100 Q CB -0.814 27.891 28.738 -0.056 0.000 0.907 100 Q HN 0.313 nan 8.270 nan 0.000 0.433 101 E N -0.787 119.269 120.200 -0.240 0.000 2.097 101 E HA -0.232 4.116 4.350 -0.003 0.000 0.196 101 E C 1.598 178.218 176.600 0.032 0.000 1.000 101 E CA 1.138 57.392 56.400 -0.243 0.000 0.804 101 E CB -0.483 29.044 29.700 -0.288 0.000 0.740 101 E HN 0.568 nan 8.360 nan 0.000 0.454 102 W N 0.555 121.653 121.300 -0.337 0.000 2.379 102 W HA -0.224 4.435 4.660 -0.002 0.000 0.307 102 W C 1.520 177.891 176.519 -0.247 0.000 1.200 102 W CA 1.035 58.160 57.345 -0.367 0.000 1.297 102 W CB -0.190 28.893 29.460 -0.628 0.000 1.140 102 W HN 0.054 nan 8.180 nan 0.000 0.507 103 F N 1.696 121.651 119.950 0.009 0.000 2.171 103 F HA -0.206 4.319 4.527 -0.004 0.000 0.300 103 F C 2.163 177.902 175.800 -0.103 0.000 1.090 103 F CA 1.505 59.447 58.000 -0.097 0.000 1.293 103 F CB -1.488 37.494 39.000 -0.030 0.000 1.013 103 F HN -0.163 nan 8.300 nan 0.000 0.486 104 D N 0.194 120.665 120.400 0.118 0.000 2.144 104 D HA -0.107 4.531 4.640 -0.003 0.000 0.200 104 D C 2.503 178.850 176.300 0.079 0.000 0.978 104 D CA 0.942 55.018 54.000 0.127 0.000 0.833 104 D CB -0.486 40.431 40.800 0.196 0.000 0.961 104 D HN 0.234 nan 8.370 nan 0.000 0.470 105 L N 0.406 121.649 121.223 0.034 0.000 2.093 105 L HA -0.088 4.250 4.340 -0.003 0.000 0.208 105 L C 2.446 179.160 176.870 -0.260 0.000 1.085 105 L CA 0.561 55.315 54.840 -0.143 0.000 0.755 105 L CB -0.230 41.717 42.059 -0.186 0.000 0.904 105 L HN 0.013 nan 8.230 nan 0.000 0.435 106 I N -0.725 119.640 120.570 -0.341 0.000 2.264 106 I HA -0.289 3.879 4.170 -0.003 0.000 0.248 106 I C 2.646 178.672 176.117 -0.150 0.000 1.111 106 I CA 0.965 62.088 61.300 -0.296 0.000 1.382 106 I CB -0.291 37.530 38.000 -0.299 0.000 1.060 106 I HN 0.352 nan 8.210 nan 0.000 0.418 107 Q N 0.233 119.976 119.800 -0.096 0.000 2.079 107 Q HA -0.140 4.198 4.340 -0.003 0.000 0.200 107 Q C 2.333 178.280 176.000 -0.088 0.000 0.974 107 Q CA 1.883 57.646 55.803 -0.067 0.000 0.840 107 Q CB -0.771 27.948 28.738 -0.031 0.000 0.898 107 Q HN 0.476 nan 8.270 nan 0.000 0.430 108 T N 1.200 115.688 114.554 -0.110 0.000 2.777 108 T HA -0.069 4.279 4.350 -0.003 0.000 0.266 108 T C 1.854 176.459 174.700 -0.158 0.000 1.040 108 T CA 1.342 63.360 62.100 -0.138 0.000 1.141 108 T CB -0.228 68.534 68.868 -0.177 0.000 0.868 108 T HN 0.392 nan 8.240 nan 0.000 0.444 109 A N 1.818 124.536 122.820 -0.170 0.000 1.877 109 A HA -0.145 4.173 4.320 -0.003 0.000 0.216 109 A C 2.208 179.700 177.584 -0.152 0.000 1.186 109 A CA 1.634 53.569 52.037 -0.170 0.000 0.620 109 A CB -0.550 18.355 19.000 -0.158 0.000 0.822 109 A HN 0.581 nan 8.150 nan 0.000 0.443 110 E N -0.431 119.699 120.200 -0.117 0.000 2.077 110 E HA -0.196 4.152 4.350 -0.003 0.000 0.193 110 E C 2.088 178.624 176.600 -0.106 0.000 0.989 110 E CA 1.242 57.582 56.400 -0.100 0.000 0.800 110 E CB -0.163 29.498 29.700 -0.065 0.000 0.746 110 E HN 0.606 nan 8.360 nan 0.000 0.452 111 K N 0.820 121.159 120.400 -0.102 0.000 2.147 111 K HA -0.113 4.205 4.320 -0.003 0.000 0.205 111 K C 1.260 177.793 176.600 -0.112 0.000 1.049 111 K CA 1.001 57.231 56.287 -0.095 0.000 0.936 111 K CB 0.082 32.528 32.500 -0.089 0.000 0.722 111 K HN 0.065 nan 8.250 nan 0.000 0.446 112 N N 1.167 119.785 118.700 -0.137 0.000 2.270 112 N HA 0.001 4.739 4.740 -0.003 0.000 0.198 112 N C -0.794 174.614 175.510 -0.171 0.000 1.117 112 N CA 0.135 53.092 53.050 -0.154 0.000 0.845 112 N CB 0.154 38.534 38.487 -0.178 0.000 0.980 112 N HN 0.227 nan 8.380 nan 0.000 0.486 113 N N 0.148 118.745 118.700 -0.171 0.000 2.714 113 N HA -0.170 4.568 4.740 -0.003 0.000 0.252 113 N C -1.090 174.262 175.510 -0.263 0.000 1.014 113 N CA 0.246 53.172 53.050 -0.206 0.000 0.735 113 N CB -1.273 37.118 38.487 -0.161 0.000 0.924 113 N HN 0.250 nan 8.380 nan 0.000 0.540 114 C N 0.102 119.235 119.300 -0.278 0.000 2.614 114 C HA 0.611 5.069 4.460 -0.003 0.000 0.320 114 C C 0.202 175.024 174.990 -0.280 0.000 1.200 114 C CA -0.878 58.007 59.018 -0.222 0.000 1.700 114 C CB 0.679 28.287 27.740 -0.220 0.000 2.275 114 C HN 0.272 nan 8.230 nan 0.000 0.492 115 F N 2.081 122.060 119.950 0.047 0.000 2.396 115 F HA 0.582 5.108 4.527 -0.002 0.000 0.343 115 F C 0.238 175.754 175.800 -0.473 0.000 1.104 115 F CA -0.381 57.355 58.000 -0.439 0.000 1.161 115 F CB 0.701 39.166 39.000 -0.892 0.000 1.146 115 F HN 0.331 nan 8.300 nan 0.000 0.522 116 I N 3.803 124.245 120.570 -0.213 0.000 2.406 116 I HA 0.545 4.713 4.170 -0.003 0.000 0.290 116 I C -1.658 174.379 176.117 -0.135 0.000 0.999 116 I CA -0.329 60.824 61.300 -0.244 0.000 1.124 116 I CB 0.442 38.305 38.000 -0.228 0.000 1.289 116 I HN 0.286 nan 8.210 nan 0.000 0.441 117 F N 5.293 125.395 119.950 0.253 0.000 2.532 117 F HA 0.501 5.027 4.527 -0.002 0.000 0.321 117 F C 0.066 175.981 175.800 0.193 0.000 1.089 117 F CA -0.842 57.283 58.000 0.209 0.000 0.926 117 F CB 1.532 40.232 39.000 -0.500 0.000 1.168 117 F HN 0.399 nan 8.300 nan 0.000 0.459 118 E N 1.438 121.922 120.200 0.474 0.000 2.227 118 E HA 0.599 4.947 4.350 -0.003 0.000 0.282 118 E C -0.559 176.183 176.600 0.237 0.000 1.015 118 E CA -0.697 55.832 56.400 0.215 0.000 0.823 118 E CB 1.258 30.964 29.700 0.010 0.000 1.081 118 E HN 0.764 nan 8.360 nan 0.000 0.396 119 A N 4.203 127.151 122.820 0.212 0.000 3.026 119 A HA 0.358 4.676 4.320 -0.003 0.000 0.272 119 A C 0.190 177.871 177.584 0.162 0.000 1.782 119 A CA 0.161 52.404 52.037 0.344 0.000 1.451 119 A CB -0.503 18.724 19.000 0.377 0.000 1.081 119 A HN 0.530 nan 8.150 nan 0.000 0.611 120 A N 2.464 125.292 122.820 0.013 0.000 2.650 120 A HA 0.421 4.739 4.320 -0.003 0.000 0.320 120 A C 1.444 178.994 177.584 -0.057 0.000 1.466 120 A CA -0.455 51.398 52.037 -0.306 0.000 1.099 120 A CB -0.228 18.003 19.000 -1.281 0.000 1.136 120 A HN 0.903 nan 8.150 nan 0.000 0.532 121 R N 2.417 122.978 120.500 0.101 0.000 2.120 121 R HA -0.189 4.150 4.340 -0.003 0.000 0.234 121 R C 1.311 177.653 176.300 0.069 0.000 1.123 121 R CA 1.758 57.918 56.100 0.101 0.000 0.975 121 R CB -0.374 29.986 30.300 0.100 0.000 0.866 121 R HN 0.653 nan 8.270 nan 0.000 0.446 122 N N 0.870 119.617 118.700 0.078 0.000 2.216 122 N HA -0.255 4.483 4.740 -0.003 0.000 0.183 122 N C 1.743 177.299 175.510 0.077 0.000 1.017 122 N CA 1.237 54.354 53.050 0.112 0.000 0.861 122 N CB -0.921 37.641 38.487 0.124 0.000 0.986 122 N HN 0.405 nan 8.380 nan 0.000 0.428 123 Y N 1.542 121.659 120.300 -0.305 0.000 2.193 123 Y HA -0.229 4.319 4.550 -0.003 0.000 0.285 123 Y C 1.792 177.411 175.900 -0.468 0.000 1.166 123 Y CA 2.006 59.790 58.100 -0.528 0.000 1.181 123 Y CB -0.414 37.609 38.460 -0.728 0.000 0.976 123 Y HN 0.246 nan 8.280 nan 0.000 0.520 124 H N 0.357 119.317 119.070 -0.183 0.000 2.539 124 H HA 0.135 4.689 4.556 -0.003 0.000 0.267 124 H C -0.046 175.210 175.328 -0.120 0.000 0.982 124 H CA 0.160 56.061 56.048 -0.245 0.000 1.146 124 H CB -0.156 29.395 29.762 -0.352 0.000 1.382 124 H HN 0.476 nan 8.280 nan 0.000 0.577 125 E N 1.810 122.056 120.200 0.076 0.000 2.376 125 E HA -0.043 4.305 4.350 -0.003 0.000 0.266 125 E C 1.237 177.861 176.600 0.040 0.000 1.009 125 E CA -0.062 56.380 56.400 0.071 0.000 0.902 125 E CB 1.333 31.087 29.700 0.089 0.000 0.972 125 E HN 0.247 nan 8.360 nan 0.000 0.439 126 K N 3.336 123.728 120.400 -0.014 0.000 2.152 126 K HA -0.260 4.058 4.320 -0.003 0.000 0.206 126 K C 1.857 178.420 176.600 -0.062 0.000 1.048 126 K CA 1.420 57.690 56.287 -0.028 0.000 0.933 126 K CB -0.093 32.383 32.500 -0.041 0.000 0.721 126 K HN 0.601 nan 8.250 nan 0.000 0.447 127 A N 0.685 123.424 122.820 -0.135 0.000 1.927 127 A HA -0.207 4.111 4.320 -0.003 0.000 0.220 127 A C 1.880 179.292 177.584 -0.286 0.000 1.185 127 A CA 1.770 53.652 52.037 -0.258 0.000 0.639 127 A CB -0.921 17.837 19.000 -0.403 0.000 0.820 127 A HN 0.409 nan 8.150 nan 0.000 0.451 128 F N 0.286 120.160 119.950 -0.127 0.000 2.234 128 F HA -0.094 4.432 4.527 -0.003 0.000 0.299 128 F C 2.730 178.467 175.800 -0.104 0.000 1.087 128 F CA 1.688 59.606 58.000 -0.137 0.000 1.340 128 F CB -0.907 37.981 39.000 -0.187 0.000 1.031 128 F HN 0.143 nan 8.300 nan 0.000 0.500 129 T N -1.041 113.556 114.554 0.072 0.000 2.708 129 T HA -0.166 4.182 4.350 -0.003 0.000 0.266 129 T C 2.044 176.761 174.700 0.028 0.000 1.037 129 T CA 2.031 64.155 62.100 0.040 0.000 1.146 129 T CB -0.569 68.315 68.868 0.026 0.000 0.865 129 T HN 0.229 nan 8.240 nan 0.000 0.435 130 T N 2.169 116.719 114.554 -0.007 0.000 2.684 130 T HA -0.011 4.337 4.350 -0.003 0.000 0.267 130 T C 1.985 176.696 174.700 0.018 0.000 1.036 130 T CA 1.051 63.143 62.100 -0.012 0.000 1.148 130 T CB -0.434 68.396 68.868 -0.064 0.000 0.863 130 T HN 0.313 nan 8.240 nan 0.000 0.436 131 I N 0.632 121.190 120.570 -0.019 0.000 2.202 131 I HA -0.144 4.024 4.170 -0.003 0.000 0.242 131 I C 2.627 178.818 176.117 0.124 0.000 1.091 131 I CA 1.255 62.571 61.300 0.026 0.000 1.368 131 I CB -0.284 37.675 38.000 -0.068 0.000 1.058 131 I HN 0.147 nan 8.210 nan 0.000 0.410 132 K N 0.908 121.365 120.400 0.094 0.000 2.063 132 K HA -0.213 4.105 4.320 -0.003 0.000 0.208 132 K C 1.964 178.614 176.600 0.083 0.000 1.048 132 K CA 1.696 58.035 56.287 0.087 0.000 0.928 132 K CB -0.016 32.524 32.500 0.066 0.000 0.713 132 K HN 0.234 nan 8.250 nan 0.000 0.442 133 N N 0.312 119.059 118.700 0.079 0.000 2.120 133 N HA -0.184 4.554 4.740 -0.003 0.000 0.188 133 N C 1.526 177.074 175.510 0.063 0.000 1.024 133 N CA 1.157 54.243 53.050 0.061 0.000 0.852 133 N CB -0.441 38.079 38.487 0.056 0.000 1.003 133 N HN 0.196 nan 8.380 nan 0.000 0.424 134 F N 1.411 121.337 119.950 -0.039 0.000 2.134 134 F HA -0.007 4.518 4.527 -0.003 0.000 0.299 134 F C 1.885 177.641 175.800 -0.073 0.000 1.097 134 F CA 1.052 59.011 58.000 -0.069 0.000 1.264 134 F CB -0.193 38.760 39.000 -0.077 0.000 1.001 134 F HN -0.052 nan 8.300 nan 0.000 0.479 135 L N -0.129 121.111 121.223 0.029 0.000 2.376 135 L HA -0.054 4.284 4.340 -0.003 0.000 0.219 135 L C 2.654 179.476 176.870 -0.081 0.000 1.133 135 L CA 0.638 55.457 54.840 -0.035 0.000 0.816 135 L CB -1.030 41.112 42.059 0.139 0.000 0.933 135 L HN 0.241 nan 8.230 nan 0.000 0.449 136 A N -0.519 122.263 122.820 -0.064 0.000 2.024 136 A HA -0.144 4.174 4.320 -0.003 0.000 0.220 136 A C 1.003 178.531 177.584 -0.094 0.000 1.164 136 A CA 1.271 53.280 52.037 -0.047 0.000 0.643 136 A CB -0.366 18.618 19.000 -0.026 0.000 0.806 136 A HN 0.298 nan 8.150 nan 0.000 0.451 140 V N 6.030 125.889 119.914 -0.091 0.000 2.637 140 V HA 0.216 4.334 4.120 -0.003 0.000 0.296 140 V C 0.902 176.813 176.094 -0.306 0.000 1.046 140 V CA 0.286 62.422 62.300 -0.273 0.000 1.066 140 V CB 0.939 32.404 31.823 -0.596 0.000 0.968 140 V HN 0.898 nan 8.190 nan 0.000 0.483 141 L N 3.749 124.865 121.223 -0.177 0.000 2.766 141 L HA 0.571 4.909 4.340 -0.003 0.000 0.242 141 L C 0.838 177.730 176.870 0.037 0.000 1.136 141 L CA 0.538 55.370 54.840 -0.012 0.000 0.933 141 L CB 0.440 42.550 42.059 0.086 0.000 1.241 141 L HN 0.894 nan 8.230 nan 0.000 0.522 142 G N -0.084 108.651 108.800 -0.109 0.000 2.337 142 G HA2 0.540 4.498 3.960 -0.003 0.000 0.298 142 G HA3 0.540 4.498 3.960 -0.003 0.000 0.298 142 G C -2.143 172.757 174.900 -0.000 0.000 1.335 142 G CA -0.005 45.136 45.100 0.069 0.000 0.875 142 G HN 0.097 nan 8.290 nan 0.000 0.579 143 A N -0.454 122.369 122.820 0.005 0.000 2.610 143 A HA 0.822 5.140 4.320 -0.003 0.000 0.291 143 A C -2.049 175.489 177.584 -0.078 0.000 1.086 143 A CA -0.219 51.684 52.037 -0.224 0.000 0.677 143 A CB 2.300 21.017 19.000 -0.471 0.000 1.278 143 A HN 0.928 nan 8.150 nan 0.000 0.414 144 D N 0.831 121.189 120.400 -0.070 0.000 2.602 144 D HA 0.577 5.215 4.640 -0.003 0.000 0.245 144 D C -1.828 174.682 176.300 0.350 0.000 1.325 144 D CA 0.074 54.176 54.000 0.170 0.000 0.952 144 D CB 0.823 41.822 40.800 0.332 0.000 1.317 144 D HN 0.169 nan 8.370 nan 0.000 0.577 145 F N 2.836 122.866 119.950 0.133 0.000 2.532 145 F HA 0.467 4.992 4.527 -0.003 0.000 0.321 145 F C 0.726 176.575 175.800 0.082 0.000 1.089 145 F CA -1.173 56.897 58.000 0.117 0.000 0.926 145 F CB 1.764 40.848 39.000 0.139 0.000 1.168 145 F HN 0.296 nan 8.300 nan 0.000 0.459 146 N N 1.108 119.993 118.700 0.308 0.000 2.416 146 N HA 0.424 5.163 4.740 -0.003 0.000 0.276 146 N C -2.412 173.289 175.510 0.319 0.000 1.261 146 N CA -0.511 52.684 53.050 0.240 0.000 0.790 146 N CB 3.024 41.626 38.487 0.192 0.000 1.554 146 N HN 0.545 nan 8.380 nan 0.000 0.481 147 Y N 0.134 120.510 120.300 0.128 0.000 2.287 147 Y HA 0.581 5.129 4.550 -0.003 0.000 0.325 147 Y C -1.777 174.200 175.900 0.128 0.000 1.139 147 Y CA -0.508 57.667 58.100 0.126 0.000 1.167 147 Y CB 1.106 39.670 38.460 0.173 0.000 1.158 147 Y HN 0.928 nan 8.280 nan 0.000 0.434 148 A N 6.052 128.775 122.820 -0.162 0.000 2.385 148 A HA 0.830 5.148 4.320 -0.003 0.000 0.290 148 A C -1.600 175.875 177.584 -0.182 0.000 1.094 148 A CA -0.815 51.164 52.037 -0.097 0.000 0.729 148 A CB 0.993 20.008 19.000 0.024 0.000 1.194 148 A HN 0.328 nan 8.150 nan 0.000 0.442 149 K N 1.989 122.281 120.400 -0.179 0.000 2.471 149 K HA 0.244 4.562 4.320 -0.003 0.000 0.252 149 K C -1.364 175.239 176.600 0.004 0.000 0.938 149 K CA -0.493 55.724 56.287 -0.117 0.000 0.796 149 K CB 1.995 34.366 32.500 -0.216 0.000 1.161 149 K HN 0.734 nan 8.250 nan 0.000 0.425 150 Y N 2.319 122.597 120.300 -0.037 0.000 2.526 150 Y HA 0.096 4.645 4.550 -0.003 0.000 0.330 150 Y C -0.140 175.762 175.900 0.004 0.000 1.156 150 Y CA 0.236 58.332 58.100 -0.008 0.000 1.419 150 Y CB 0.568 39.027 38.460 -0.002 0.000 1.250 150 Y HN 0.544 nan 8.280 nan 0.000 0.540 151 S N 2.864 118.108 115.700 -0.759 0.000 2.557 151 S HA 0.329 4.797 4.470 -0.003 0.000 0.291 151 S C 0.554 174.608 174.600 -0.910 0.000 1.116 151 S CA -0.282 57.499 58.200 -0.699 0.000 0.992 151 S CB 1.378 64.419 63.200 -0.264 0.000 1.028 151 S HN 0.853 nan 8.310 nan 0.000 0.484 152 S N 2.441 117.730 115.700 -0.687 0.000 2.353 152 S HA -0.118 4.350 4.470 -0.003 0.000 0.222 152 S C 0.750 175.257 174.600 -0.155 0.000 1.035 152 S CA 1.159 59.173 58.200 -0.311 0.000 1.025 152 S CB -1.102 62.084 63.200 -0.023 0.000 0.902 152 S HN 1.722 nan 8.310 nan 0.000 0.440 173 G N -2.188 106.625 108.800 0.021 0.000 2.603 173 G HA2 0.423 4.381 3.960 -0.003 0.000 0.686 173 G HA3 0.423 4.381 3.960 -0.003 0.000 0.686 173 G C 1.017 175.949 174.900 0.053 0.000 1.286 173 G CA 0.866 45.991 45.100 0.042 0.000 0.871 173 G HN 2.139 nan 8.290 nan 0.000 0.568 174 A N -0.506 122.365 122.820 0.085 0.000 1.883 174 A HA 0.137 4.456 4.320 -0.003 0.000 0.217 174 A C 2.614 180.248 177.584 0.083 0.000 1.186 174 A CA 2.894 54.994 52.037 0.105 0.000 0.624 174 A CB -0.421 18.667 19.000 0.146 0.000 0.822 174 A HN 1.912 nan 8.150 nan 0.000 0.444 175 L N -0.906 120.347 121.223 0.051 0.000 1.994 175 L HA -0.163 4.175 4.340 -0.003 0.000 0.208 175 L C 2.417 179.228 176.870 -0.098 0.000 1.071 175 L CA 2.177 56.947 54.840 -0.117 0.000 0.745 175 L CB -0.443 41.416 42.059 -0.333 0.000 0.892 175 L HN 0.321 nan 8.230 nan 0.000 0.431 176 M N -1.103 118.463 119.600 -0.057 0.000 2.156 176 M HA -0.134 4.344 4.480 -0.003 0.000 0.264 176 M C 1.995 178.267 176.300 -0.048 0.000 1.067 176 M CA 1.560 56.828 55.300 -0.054 0.000 1.131 176 M CB -1.249 31.334 32.600 -0.028 0.000 1.368 176 M HN 0.351 nan 8.290 nan 0.000 0.416 177 D N -0.192 120.203 120.400 -0.008 0.000 2.183 177 D HA -0.016 4.622 4.640 -0.003 0.000 0.205 177 D C 1.801 178.128 176.300 0.045 0.000 0.962 177 D CA 1.043 55.051 54.000 0.013 0.000 0.849 177 D CB 0.478 41.307 40.800 0.048 0.000 0.978 177 D HN 0.202 nan 8.370 nan 0.000 0.488 178 L N -1.068 120.223 121.223 0.114 0.000 2.600 178 L HA 0.373 4.711 4.340 -0.003 0.000 0.213 178 L C 2.313 179.343 176.870 0.268 0.000 1.045 178 L CA 0.623 55.655 54.840 0.320 0.000 0.863 178 L CB -0.385 41.895 42.059 0.368 0.000 1.189 178 L HN 0.049 nan 8.230 nan 0.000 0.484 179 G N 0.008 108.880 108.800 0.121 0.000 2.479 179 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.220 179 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.220 179 G C 1.626 176.518 174.900 -0.014 0.000 1.115 179 G CA 0.902 46.032 45.100 0.050 0.000 0.757 179 G HN 0.339 nan 8.290 nan 0.000 0.560 180 I N -0.862 119.654 120.570 -0.090 0.000 2.335 180 I HA -0.197 3.971 4.170 -0.003 0.000 0.251 180 I C 2.358 178.439 176.117 -0.060 0.000 1.129 180 I CA 1.160 62.371 61.300 -0.147 0.000 1.402 180 I CB 0.024 37.891 38.000 -0.222 0.000 1.069 180 I HN 0.215 nan 8.210 nan 0.000 0.424 181 Y N 1.404 121.708 120.300 0.005 0.000 2.089 181 Y HA -0.105 4.443 4.550 -0.003 0.000 0.282 181 Y C -0.362 175.542 175.900 0.007 0.000 1.139 181 Y CA 1.277 59.339 58.100 -0.064 0.000 1.123 181 Y CB -2.473 35.782 38.460 -0.342 0.000 0.980 181 Y HN 0.246 nan 8.280 nan 0.000 0.493 182 P HA -0.144 nan 4.420 nan 0.000 0.218 182 P C 1.632 179.095 177.300 0.271 0.000 1.149 182 P CA 1.554 64.806 63.100 0.252 0.000 0.817 182 P CB -0.113 31.769 31.700 0.303 0.000 0.785 183 L N -2.196 119.108 121.223 0.134 0.000 2.046 183 L HA -0.187 4.151 4.340 -0.003 0.000 0.208 183 L C 2.821 179.692 176.870 0.002 0.000 1.077 183 L CA 1.666 56.530 54.840 0.039 0.000 0.747 183 L CB -1.198 40.791 42.059 -0.117 0.000 0.896 183 L HN -0.092 nan 8.230 nan 0.000 0.432 184 Y N 0.189 120.456 120.300 -0.055 0.000 2.224 184 Y HA -0.241 4.307 4.550 -0.003 0.000 0.289 184 Y C 2.602 178.429 175.900 -0.121 0.000 1.146 184 Y CA 1.214 59.257 58.100 -0.096 0.000 1.182 184 Y CB -0.467 37.918 38.460 -0.124 0.000 0.983 184 Y HN 0.129 nan 8.280 nan 0.000 0.524 185 A N -0.344 122.501 122.820 0.043 0.000 1.902 185 A HA -0.136 4.182 4.320 -0.003 0.000 0.217 185 A C 2.435 180.047 177.584 0.046 0.000 1.181 185 A CA 1.829 53.768 52.037 -0.164 0.000 0.623 185 A CB -1.246 17.706 19.000 -0.080 0.000 0.818 185 A HN 0.412 nan 8.150 nan 0.000 0.443 186 A N -0.656 122.363 122.820 0.331 0.000 1.873 186 A HA 0.026 4.344 4.320 -0.003 0.000 0.215 186 A C 2.226 179.950 177.584 0.234 0.000 1.186 186 A CA 1.744 54.029 52.037 0.413 0.000 0.616 186 A CB -0.902 18.408 19.000 0.516 0.000 0.823 186 A HN 0.381 nan 8.150 nan 0.000 0.442 187 V N 0.110 120.128 119.914 0.173 0.000 2.358 187 V HA -0.221 3.897 4.120 -0.003 0.000 0.246 187 V C 2.657 178.833 176.094 0.136 0.000 1.047 187 V CA 2.288 64.685 62.300 0.162 0.000 1.035 187 V CB -0.826 31.009 31.823 0.020 0.000 0.658 187 V HN 0.652 nan 8.190 nan 0.000 0.452 188 R N 0.399 120.933 120.500 0.056 0.000 2.091 188 R HA -0.122 4.216 4.340 -0.003 0.000 0.238 188 R C 1.970 178.205 176.300 -0.109 0.000 1.136 188 R CA 1.938 58.007 56.100 -0.052 0.000 0.959 188 R CB -0.543 29.493 30.300 -0.441 0.000 0.856 188 R HN 0.496 nan 8.270 nan 0.000 0.437 189 L N -1.582 119.497 121.223 -0.240 0.000 2.202 189 L HA 0.117 4.455 4.340 -0.003 0.000 0.205 189 L C 1.144 177.855 176.870 -0.266 0.000 1.083 189 L CA 0.567 55.177 54.840 -0.384 0.000 0.790 189 L CB -0.067 41.492 42.059 -0.832 0.000 0.942 189 L HN 0.126 nan 8.230 nan 0.000 0.452 190 F N -0.486 119.537 119.950 0.121 0.000 2.706 190 F HA 0.461 4.986 4.527 -0.003 0.000 0.308 190 F C 1.425 177.333 175.800 0.179 0.000 1.095 190 F CA -0.030 57.995 58.000 0.041 0.000 1.244 190 F CB -0.449 38.374 39.000 -0.295 0.000 1.063 190 F HN 0.073 nan 8.300 nan 0.000 0.582 191 G N 1.083 110.103 108.800 0.367 0.000 2.693 191 G HA2 -0.295 3.663 3.960 -0.003 0.000 0.226 191 G HA3 -0.295 3.663 3.960 -0.003 0.000 0.226 191 G C -0.286 174.890 174.900 0.460 0.000 1.354 191 G CA -0.572 44.755 45.100 0.378 0.000 0.873 191 G HN 0.334 nan 8.290 nan 0.000 0.562 192 K N 0.574 121.187 120.400 0.354 0.000 2.379 192 K HA 0.568 4.886 4.320 -0.003 0.000 0.284 192 K C 0.923 177.575 176.600 0.088 0.000 1.044 192 K CA 0.254 56.664 56.287 0.206 0.000 0.974 192 K CB 0.288 32.892 32.500 0.174 0.000 0.962 192 K HN 1.279 nan 8.250 nan 0.000 0.474 193 A N 3.976 126.667 122.820 -0.215 0.000 2.366 193 A HA 0.072 4.390 4.320 -0.003 0.000 0.249 193 A C 0.551 177.946 177.584 -0.316 0.000 1.084 193 A CA -0.447 51.143 52.037 -0.745 0.000 0.794 193 A CB 0.270 18.783 19.000 -0.811 0.000 1.034 193 A HN 0.962 nan 8.150 nan 0.000 0.491 194 N N -0.040 118.490 118.700 -0.283 0.000 2.244 194 N HA -0.012 4.726 4.740 -0.003 0.000 0.183 194 N C -0.100 175.386 175.510 -0.039 0.000 1.016 194 N CA 1.581 54.573 53.050 -0.096 0.000 0.866 194 N CB -0.111 38.341 38.487 -0.057 0.000 0.980 194 N HN 0.799 nan 8.380 nan 0.000 0.430 195 D N -2.149 118.248 120.400 -0.005 0.000 2.710 195 D HA 0.657 5.295 4.640 -0.003 0.000 0.276 195 D C -1.813 174.588 176.300 0.168 0.000 1.267 195 D CA -0.496 53.568 54.000 0.107 0.000 0.772 195 D CB 1.282 42.168 40.800 0.142 0.000 1.299 195 D HN 0.064 nan 8.370 nan 0.000 0.421 196 A N 0.064 122.989 122.820 0.176 0.000 2.606 196 A HA 0.754 5.072 4.320 -0.003 0.000 0.293 196 A C -1.141 176.517 177.584 0.123 0.000 1.082 196 A CA -0.391 51.674 52.037 0.047 0.000 0.685 196 A CB 1.995 20.962 19.000 -0.056 0.000 1.284 196 A HN 0.387 nan 8.150 nan 0.000 0.408 197 T N -0.545 114.042 114.554 0.054 0.000 2.883 197 T HA 0.697 5.046 4.350 -0.003 0.000 0.301 197 T C -2.224 172.479 174.700 0.006 0.000 1.158 197 T CA -0.242 61.889 62.100 0.050 0.000 1.007 197 T CB 1.381 70.357 68.868 0.181 0.000 1.186 197 T HN 1.438 nan 8.240 nan 0.000 0.499 198 Y N 2.470 122.547 120.300 -0.371 0.000 2.480 198 Y HA 0.519 5.067 4.550 -0.003 0.000 0.329 198 Y C -1.548 174.003 175.900 -0.581 0.000 1.127 198 Y CA -0.814 57.092 58.100 -0.323 0.000 1.037 198 Y CB 1.315 39.679 38.460 -0.161 0.000 1.320 198 Y HN 0.758 nan 8.280 nan 0.000 0.446 199 H N 3.863 122.688 119.070 -0.409 0.000 2.679 199 H HA 0.885 5.439 4.556 -0.003 0.000 0.360 199 H C -1.097 173.894 175.328 -0.561 0.000 1.105 199 H CA -0.576 55.262 56.048 -0.350 0.000 1.196 199 H CB 1.946 31.624 29.762 -0.140 0.000 1.636 199 H HN 0.803 nan 8.280 nan 0.000 0.531 200 A N 2.208 124.859 122.820 -0.281 0.000 2.413 200 A HA 0.391 4.709 4.320 -0.003 0.000 0.307 200 A C -0.569 176.969 177.584 -0.076 0.000 1.087 200 A CA -0.790 51.095 52.037 -0.254 0.000 0.750 200 A CB 2.128 21.016 19.000 -0.186 0.000 1.296 200 A HN 0.533 nan 8.150 nan 0.000 0.423 201 Q N 0.963 120.740 119.800 -0.038 0.000 2.294 201 Q HA 0.479 4.817 4.340 -0.003 0.000 0.257 201 Q C -0.707 175.303 176.000 0.016 0.000 0.955 201 Q CA 0.736 56.539 55.803 -0.001 0.000 0.936 201 Q CB 0.397 29.143 28.738 0.013 0.000 1.188 201 Q HN 0.633 nan 8.270 nan 0.000 0.420 202 Q N 2.728 122.538 119.800 0.018 0.000 2.387 202 Q HA 0.520 4.858 4.340 -0.003 0.000 0.273 202 Q C -0.612 175.402 176.000 0.024 0.000 1.089 202 Q CA -0.878 54.941 55.803 0.026 0.000 0.824 202 Q CB 1.939 30.692 28.738 0.025 0.000 1.367 202 Q HN 0.595 nan 8.270 nan 0.000 0.443 203 L N 0.915 122.154 121.223 0.027 0.000 2.475 203 L HA 0.036 4.374 4.340 -0.003 0.000 0.250 203 L C 0.850 177.731 176.870 0.019 0.000 1.224 203 L CA -0.298 54.556 54.840 0.023 0.000 0.821 203 L CB 0.317 42.390 42.059 0.023 0.000 1.141 203 L HN 0.691 nan 8.230 nan 0.000 0.494 204 D N 0.254 120.664 120.400 0.016 0.000 2.218 204 D HA -0.140 4.498 4.640 -0.003 0.000 0.204 204 D C 1.396 177.704 176.300 0.013 0.000 0.976 204 D CA 1.135 55.143 54.000 0.013 0.000 0.853 204 D CB -0.299 40.508 40.800 0.012 0.000 0.939 204 D HN 0.569 nan 8.370 nan 0.000 0.481 205 N N 0.063 118.771 118.700 0.013 0.000 2.449 205 N HA -0.099 4.640 4.740 -0.003 0.000 0.191 205 N C 0.509 176.028 175.510 0.014 0.000 1.161 205 N CA 1.048 54.105 53.050 0.012 0.000 0.863 205 N CB 0.028 38.521 38.487 0.011 0.000 0.980 205 N HN 0.045 nan 8.380 nan 0.000 0.458 206 S N -2.391 113.319 115.700 0.017 0.000 2.857 206 S HA -0.187 4.281 4.470 -0.003 0.000 0.268 206 S C 0.055 174.673 174.600 0.030 0.000 1.297 206 S CA 0.307 58.519 58.200 0.021 0.000 1.280 206 S CB -2.348 60.862 63.200 0.016 0.000 1.562 206 S HN 0.271 nan 8.310 nan 0.000 0.661 207 I N 4.453 125.041 120.570 0.029 0.000 2.588 207 I HA 0.273 4.441 4.170 -0.003 0.000 0.283 207 I C 0.638 176.786 176.117 0.051 0.000 1.119 207 I CA -0.087 61.236 61.300 0.038 0.000 1.419 207 I CB 0.097 38.115 38.000 0.029 0.000 1.394 207 I HN 0.513 nan 8.210 nan 0.000 0.562 208 D N 6.618 127.064 120.400 0.077 0.000 2.264 208 D HA 0.147 4.786 4.640 -0.003 0.000 0.250 208 D C 0.776 177.127 176.300 0.087 0.000 1.113 208 D CA -0.463 53.593 54.000 0.095 0.000 0.871 208 D CB 1.793 42.697 40.800 0.173 0.000 1.167 208 D HN 0.373 nan 8.370 nan 0.000 0.447 209 L N 1.894 123.160 121.223 0.071 0.000 2.095 209 L HA -0.031 4.307 4.340 -0.003 0.000 0.204 209 L C 0.578 177.501 176.870 0.088 0.000 1.080 209 L CA 0.907 55.789 54.840 0.070 0.000 0.759 209 L CB -0.452 41.643 42.059 0.060 0.000 0.914 209 L HN 0.606 nan 8.230 nan 0.000 0.439 210 N N -1.928 116.827 118.700 0.090 0.000 3.116 210 N HA 0.644 5.382 4.740 -0.003 0.000 0.244 210 N C -0.735 174.820 175.510 0.075 0.000 1.485 210 N CA -0.215 52.902 53.050 0.110 0.000 0.884 210 N CB 1.387 39.929 38.487 0.092 0.000 1.415 210 N HN -0.041 nan 8.380 nan 0.000 0.524 211 G N -1.016 107.838 108.800 0.090 0.000 2.451 211 G HA2 0.410 4.368 3.960 -0.003 0.000 0.292 211 G HA3 0.410 4.368 3.960 -0.003 0.000 0.292 211 G C -2.432 172.492 174.900 0.039 0.000 1.427 211 G CA -0.740 44.276 45.100 -0.139 0.000 0.792 211 G HN 0.649 nan 8.290 nan 0.000 0.498 212 D N -0.407 119.944 120.400 -0.082 0.000 2.646 212 D HA 0.603 5.241 4.640 -0.003 0.000 0.245 212 D C -0.060 176.361 176.300 0.201 0.000 1.099 212 D CA -0.153 53.961 54.000 0.189 0.000 0.849 212 D CB 2.389 43.371 40.800 0.304 0.000 1.448 212 D HN 0.718 nan 8.370 nan 0.000 0.489 213 G N 0.680 109.674 108.800 0.322 0.000 2.730 213 G HA2 0.762 4.720 3.960 -0.003 0.000 0.289 213 G HA3 0.762 4.720 3.960 -0.003 0.000 0.289 213 G C -1.016 173.961 174.900 0.128 0.000 1.341 213 G CA -0.569 44.694 45.100 0.272 0.000 0.932 213 G HN 0.433 nan 8.290 nan 0.000 0.481 214 I N 0.131 120.671 120.570 -0.049 0.000 2.569 214 I HA 0.342 4.510 4.170 -0.003 0.000 0.290 214 I C -0.724 175.060 176.117 -0.554 0.000 1.088 214 I CA -0.606 60.517 61.300 -0.293 0.000 1.047 214 I CB 2.369 40.079 38.000 -0.484 0.000 1.237 214 I HN 0.103 nan 8.210 nan 0.000 0.421 215 L N 5.438 126.414 121.223 -0.412 0.000 2.282 215 L HA 0.498 4.836 4.340 -0.003 0.000 0.288 215 L C -1.092 175.488 176.870 -0.484 0.000 1.033 215 L CA -0.474 54.134 54.840 -0.386 0.000 0.807 215 L CB 0.766 42.781 42.059 -0.073 0.000 1.209 215 L HN 0.366 nan 8.230 nan 0.000 0.423 216 F N 2.451 122.291 119.950 -0.183 0.000 2.385 216 F HA 0.452 4.977 4.527 -0.003 0.000 0.360 216 F C -0.020 175.546 175.800 -0.391 0.000 1.122 216 F CA -0.492 57.403 58.000 -0.174 0.000 1.090 216 F CB 0.473 39.406 39.000 -0.111 0.000 1.150 216 F HN 0.226 nan 8.300 nan 0.000 0.472 217 Y N 3.427 123.648 120.300 -0.132 0.000 2.534 217 Y HA 0.354 4.902 4.550 -0.003 0.000 0.329 217 Y C -1.273 174.467 175.900 -0.267 0.000 1.154 217 Y CA -1.992 55.905 58.100 -0.338 0.000 1.192 217 Y CB 0.587 38.493 38.460 -0.925 0.000 1.275 217 Y HN 0.336 nan 8.280 nan 0.000 0.491 218 P HA -0.204 nan 4.420 nan 0.000 0.216 218 P C 0.702 177.990 177.300 -0.019 0.000 1.157 218 P CA 1.951 65.037 63.100 -0.023 0.000 0.880 218 P CB 0.361 32.069 31.700 0.012 0.000 0.791 219 D N -3.286 117.084 120.400 -0.051 0.000 2.433 219 D HA 0.102 4.740 4.640 -0.003 0.000 0.211 219 D C -0.108 176.298 176.300 0.177 0.000 1.114 219 D CA -0.118 53.928 54.000 0.077 0.000 0.837 219 D CB 0.632 41.530 40.800 0.164 0.000 0.984 219 D HN 0.178 nan 8.370 nan 0.000 0.505 220 Y N -1.115 119.243 120.300 0.096 0.000 2.750 220 Y HA 0.430 4.978 4.550 -0.003 0.000 0.335 220 Y C -1.361 174.625 175.900 0.142 0.000 1.252 220 Y CA -1.334 56.809 58.100 0.072 0.000 1.064 220 Y CB 0.290 38.733 38.460 -0.030 0.000 1.321 220 Y HN -0.183 nan 8.280 nan 0.000 0.451 221 Q N 0.625 120.627 119.800 0.336 0.000 2.484 221 Q HA 0.857 5.195 4.340 -0.003 0.000 0.285 221 Q C -2.073 174.054 176.000 0.211 0.000 1.097 221 Q CA -1.336 54.605 55.803 0.230 0.000 0.802 221 Q CB 3.171 32.007 28.738 0.162 0.000 1.444 221 Q HN 0.617 nan 8.270 nan 0.000 0.429 222 V N 1.665 121.647 119.914 0.114 0.000 2.443 222 V HA 0.211 4.329 4.120 -0.003 0.000 0.293 222 V C -0.923 175.196 176.094 0.041 0.000 1.021 222 V CA -0.747 61.578 62.300 0.042 0.000 0.848 222 V CB 1.106 32.951 31.823 0.037 0.000 0.998 222 V HN 0.860 nan 8.190 nan 0.000 0.424 223 H N 6.091 125.159 119.070 -0.002 0.000 2.722 223 H HA 0.489 5.043 4.556 -0.003 0.000 0.328 223 H C -0.716 174.663 175.328 0.084 0.000 1.067 223 H CA -0.358 55.715 56.048 0.041 0.000 1.447 223 H CB 0.657 30.470 29.762 0.085 0.000 1.469 223 H HN 0.428 nan 8.280 nan 0.000 0.544 224 I N 5.740 126.075 120.570 -0.392 0.000 2.406 224 I HA 0.271 4.439 4.170 -0.003 0.000 0.290 224 I C -0.117 175.790 176.117 -0.351 0.000 0.999 224 I CA -0.700 60.450 61.300 -0.251 0.000 1.124 224 I CB 1.310 39.291 38.000 -0.031 0.000 1.289 224 I HN 0.596 nan 8.210 nan 0.000 0.441 225 K N 4.800 125.085 120.400 -0.191 0.000 2.324 225 K HA 0.849 5.167 4.320 -0.003 0.000 0.253 225 K C -1.373 175.313 176.600 0.144 0.000 0.932 225 K CA -0.435 55.865 56.287 0.022 0.000 0.799 225 K CB 2.687 35.237 32.500 0.084 0.000 1.154 225 K HN 0.795 nan 8.250 nan 0.000 0.425 226 A N 1.899 124.839 122.820 0.201 0.000 2.475 226 A HA 0.856 5.175 4.320 -0.003 0.000 0.301 226 A C -0.987 176.703 177.584 0.176 0.000 1.059 226 A CA -0.576 51.581 52.037 0.199 0.000 0.710 226 A CB 1.994 21.110 19.000 0.193 0.000 1.288 226 A HN 0.756 nan 8.150 nan 0.000 0.408 227 G N 0.063 108.942 108.800 0.132 0.000 2.733 227 G HA2 0.506 4.464 3.960 -0.003 0.000 0.297 227 G HA3 0.506 4.464 3.960 -0.003 0.000 0.297 227 G C -0.532 174.410 174.900 0.071 0.000 1.452 227 G CA -0.538 44.625 45.100 0.104 0.000 0.940 227 G HN 0.602 nan 8.290 nan 0.000 0.547 228 K N 0.080 120.521 120.400 0.068 0.000 2.425 228 K HA 0.058 4.376 4.320 -0.003 0.000 0.201 228 K C 1.301 177.924 176.600 0.039 0.000 1.128 228 K CA 0.080 56.385 56.287 0.031 0.000 1.000 228 K CB 0.601 33.111 32.500 0.018 0.000 0.961 228 K HN 0.480 nan 8.250 nan 0.000 0.555 229 N N 1.654 120.417 118.700 0.105 0.000 2.230 229 N HA 0.046 4.784 4.740 -0.003 0.000 0.202 229 N C 0.327 176.004 175.510 0.278 0.000 1.119 229 N CA -0.139 53.034 53.050 0.205 0.000 0.851 229 N CB 0.050 38.625 38.487 0.147 0.000 0.990 229 N HN 0.249 nan 8.380 nan 0.000 0.497 230 I N -4.090 116.599 120.570 0.198 0.000 2.994 230 I HA 0.573 4.741 4.170 -0.003 0.000 0.306 230 I C -1.373 174.813 176.117 0.116 0.000 1.195 230 I CA -0.865 60.516 61.300 0.135 0.000 1.001 230 I CB 2.385 40.437 38.000 0.086 0.000 1.244 230 I HN -0.341 nan 8.210 nan 0.000 0.437 231 T N 2.465 117.065 114.554 0.077 0.000 2.792 231 T HA 0.428 4.776 4.350 -0.003 0.000 0.280 231 T C -0.494 174.223 174.700 0.028 0.000 0.990 231 T CA -0.460 61.667 62.100 0.045 0.000 0.960 231 T CB 1.372 70.268 68.868 0.047 0.000 0.939 231 T HN 0.668 nan 8.240 nan 0.000 0.439 232 S N 2.231 117.942 115.700 0.017 0.000 2.475 232 S HA 0.401 4.869 4.470 -0.003 0.000 0.298 232 S C 0.298 174.914 174.600 0.027 0.000 1.119 232 S CA -0.767 57.454 58.200 0.035 0.000 1.085 232 S CB 0.366 63.604 63.200 0.063 0.000 1.028 232 S HN 0.686 nan 8.310 nan 0.000 0.489 233 N N 3.148 121.869 118.700 0.036 0.000 2.275 233 N HA 0.302 5.040 4.740 -0.003 0.000 0.236 233 N C -0.792 174.746 175.510 0.047 0.000 1.154 233 N CA -0.176 52.894 53.050 0.034 0.000 0.866 233 N CB 0.284 38.785 38.487 0.022 0.000 1.093 233 N HN 0.443 nan 8.380 nan 0.000 0.515 234 L N 1.604 122.868 121.223 0.068 0.000 2.455 234 L HA 0.246 4.585 4.340 -0.003 0.000 0.272 234 L C -1.861 175.060 176.870 0.085 0.000 1.174 234 L CA -1.550 53.340 54.840 0.084 0.000 0.869 234 L CB 0.038 42.167 42.059 0.116 0.000 1.130 234 L HN -0.098 nan 8.230 nan 0.000 0.474 235 P HA 0.064 nan 4.420 nan 0.000 0.273 235 P C -0.953 176.407 177.300 0.101 0.000 1.250 235 P CA -0.521 62.614 63.100 0.059 0.000 0.793 235 P CB 0.514 32.236 31.700 0.036 0.000 1.011 236 C N 0.901 120.253 119.300 0.087 0.000 2.341 236 C HA 0.435 4.893 4.460 -0.003 0.000 0.338 236 C C 0.385 175.467 174.990 0.152 0.000 1.257 236 C CA -0.181 58.948 59.018 0.185 0.000 1.883 236 C CB -0.088 27.716 27.740 0.107 0.000 2.334 236 C HN 0.518 nan 8.230 nan 0.000 0.524 237 E N 1.512 121.803 120.200 0.152 0.000 2.238 237 E HA 0.645 4.993 4.350 -0.003 0.000 0.267 237 E C -1.256 175.209 176.600 -0.225 0.000 0.887 237 E CA -0.435 55.906 56.400 -0.100 0.000 0.769 237 E CB 1.944 31.492 29.700 -0.254 0.000 1.187 237 E HN 0.532 nan 8.360 nan 0.000 0.416 238 I N 2.881 123.309 120.570 -0.237 0.000 2.418 238 I HA 0.252 4.420 4.170 -0.003 0.000 0.287 238 I C -1.161 174.774 176.117 -0.302 0.000 1.008 238 I CA -0.763 60.410 61.300 -0.211 0.000 1.104 238 I CB 0.772 38.883 38.000 0.185 0.000 1.264 238 I HN 0.408 nan 8.210 nan 0.000 0.438 239 Y N 4.068 124.402 120.300 0.057 0.000 2.308 239 Y HA 0.566 5.114 4.550 -0.003 0.000 0.329 239 Y C 0.935 176.862 175.900 0.045 0.000 1.111 239 Y CA -0.785 57.348 58.100 0.055 0.000 1.179 239 Y CB 1.194 39.671 38.460 0.029 0.000 1.201 239 Y HN 0.539 nan 8.280 nan 0.000 0.483 240 T N -3.609 111.102 114.554 0.263 0.000 2.907 240 T HA 0.270 4.618 4.350 -0.003 0.000 0.290 240 T C 1.050 175.874 174.700 0.207 0.000 1.066 240 T CA -0.234 61.984 62.100 0.197 0.000 1.012 240 T CB 1.255 70.268 68.868 0.242 0.000 1.184 240 T HN 0.675 nan 8.240 nan 0.000 0.522 241 T N -1.083 113.565 114.554 0.157 0.000 2.803 241 T HA -0.150 4.198 4.350 -0.003 0.000 0.269 241 T C 1.187 176.044 174.700 0.262 0.000 1.052 241 T CA 1.742 63.950 62.100 0.179 0.000 1.136 241 T CB -0.724 68.215 68.868 0.119 0.000 0.864 241 T HN 0.825 nan 8.240 nan 0.000 0.467 242 D N 0.692 121.205 120.400 0.189 0.000 2.349 242 D HA 0.400 5.038 4.640 -0.003 0.000 0.214 242 D C 1.071 177.212 176.300 -0.265 0.000 1.063 242 D CA 0.342 54.391 54.000 0.082 0.000 0.847 242 D CB 0.204 41.091 40.800 0.145 0.000 0.933 242 D HN 0.672 nan 8.370 nan 0.000 0.513 243 G N -0.917 107.771 108.800 -0.187 0.000 2.404 243 G HA2 0.318 4.276 3.960 -0.003 0.000 0.253 243 G HA3 0.318 4.276 3.960 -0.003 0.000 0.253 243 G C -1.528 173.255 174.900 -0.195 0.000 1.253 243 G CA -0.475 44.313 45.100 -0.520 0.000 0.917 243 G HN 0.089 nan 8.290 nan 0.000 0.480 244 T N 0.577 114.838 114.554 -0.488 0.000 2.928 244 T HA 0.544 4.892 4.350 -0.003 0.000 0.296 244 T C -1.208 173.371 174.700 -0.202 0.000 1.000 244 T CA -0.308 61.705 62.100 -0.145 0.000 0.989 244 T CB 1.828 70.700 68.868 0.008 0.000 1.005 244 T HN 0.795 nan 8.240 nan 0.000 0.442 245 L N 3.686 124.960 121.223 0.084 0.000 2.264 245 L HA 0.611 4.949 4.340 -0.003 0.000 0.289 245 L C -0.276 176.598 176.870 0.006 0.000 1.044 245 L CA 0.299 55.222 54.840 0.139 0.000 0.807 245 L CB 0.865 43.087 42.059 0.271 0.000 1.192 245 L HN 0.631 nan 8.230 nan 0.000 0.425 246 T N 6.713 121.247 114.554 -0.033 0.000 2.770 246 T HA 0.562 4.911 4.350 -0.003 0.000 0.283 246 T C -0.278 174.384 174.700 -0.062 0.000 0.988 246 T CA -0.333 61.743 62.100 -0.039 0.000 0.957 246 T CB 0.605 69.450 68.868 -0.039 0.000 0.930 246 T HN 0.427 nan 8.240 nan 0.000 0.443 247 L N 3.928 125.115 121.223 -0.060 0.000 2.317 247 L HA 0.468 4.806 4.340 -0.003 0.000 0.281 247 L C 1.857 178.677 176.870 -0.084 0.000 1.024 247 L CA -1.119 53.654 54.840 -0.111 0.000 0.810 247 L CB 1.149 43.106 42.059 -0.168 0.000 1.240 247 L HN 0.618 nan 8.230 nan 0.000 0.427 248 N N 1.160 119.800 118.700 -0.099 0.000 2.166 248 N HA -0.103 4.635 4.740 -0.003 0.000 0.186 248 N C 0.423 175.905 175.510 -0.046 0.000 1.019 248 N CA 1.489 54.498 53.050 -0.067 0.000 0.856 248 N CB -0.042 38.398 38.487 -0.078 0.000 0.993 248 N HN 0.839 nan 8.380 nan 0.000 0.426 249 T N -2.962 111.543 114.554 -0.082 0.000 2.731 249 T HA 0.511 4.859 4.350 -0.003 0.000 0.300 249 T C 0.247 174.858 174.700 -0.148 0.000 1.283 249 T CA -0.616 61.451 62.100 -0.054 0.000 1.005 249 T CB 0.823 69.681 68.868 -0.017 0.000 1.420 249 T HN 0.033 nan 8.240 nan 0.000 0.503 250 I N -1.318 119.168 120.570 -0.140 0.000 3.914 250 I HA 0.515 4.683 4.170 -0.003 0.000 0.333 250 I C -0.167 175.901 176.117 -0.081 0.000 1.449 250 I CA -0.675 60.518 61.300 -0.178 0.000 1.135 250 I CB -0.711 37.111 38.000 -0.295 0.000 1.073 250 I HN 0.781 nan 8.210 nan 0.000 0.401 251 E N -1.150 118.951 120.200 -0.166 0.000 2.308 251 E HA 0.401 4.749 4.350 -0.003 0.000 0.275 251 E C -0.127 176.419 176.600 -0.090 0.000 0.890 251 E CA -0.985 55.280 56.400 -0.225 0.000 0.754 251 E CB 0.465 29.764 29.700 -0.669 0.000 1.207 251 E HN 0.229 nan 8.360 nan 0.000 0.426 252 H N 1.722 120.684 119.070 -0.181 0.000 2.626 252 H HA -0.180 4.374 4.556 -0.003 0.000 0.317 252 H C -0.732 174.506 175.328 -0.150 0.000 1.140 252 H CA 0.225 56.188 56.048 -0.142 0.000 1.134 252 H CB -1.221 28.471 29.762 -0.118 0.000 1.486 252 H HN 0.674 nan 8.280 nan 0.000 0.417 253 I N 0.623 121.074 120.570 -0.199 0.000 2.752 253 I HA -0.123 4.046 4.170 -0.003 0.000 0.289 253 I C 1.928 177.867 176.117 -0.296 0.000 1.197 253 I CA 0.889 62.027 61.300 -0.269 0.000 1.432 253 I CB 0.585 38.361 38.000 -0.373 0.000 1.359 253 I HN 0.439 nan 8.210 nan 0.000 0.571 254 R N 3.534 123.880 120.500 -0.257 0.000 2.191 254 R HA 0.096 4.434 4.340 -0.003 0.000 0.196 254 R C 0.250 176.435 176.300 -0.191 0.000 0.991 254 R CA 0.583 56.540 56.100 -0.238 0.000 1.075 254 R CB 0.522 30.697 30.300 -0.208 0.000 1.040 254 R HN 0.823 nan 8.270 nan 0.000 0.526 255 S N -0.817 114.777 115.700 -0.176 0.000 2.546 255 S HA 0.781 5.249 4.470 -0.003 0.000 0.274 255 S C -1.264 173.236 174.600 -0.166 0.000 1.121 255 S CA -0.689 57.419 58.200 -0.154 0.000 0.887 255 S CB 2.403 65.531 63.200 -0.119 0.000 1.094 255 S HN 0.192 nan 8.310 nan 0.000 0.474 256 A N 1.806 124.525 122.820 -0.169 0.000 2.429 256 A HA 0.800 5.118 4.320 -0.003 0.000 0.289 256 A C -1.253 176.225 177.584 -0.177 0.000 1.043 256 A CA -0.538 51.390 52.037 -0.183 0.000 0.722 256 A CB 0.901 19.761 19.000 -0.232 0.000 1.243 256 A HN 1.353 nan 8.150 nan 0.000 0.415 257 I N 1.918 122.405 120.570 -0.138 0.000 2.569 257 I HA 0.693 4.861 4.170 -0.003 0.000 0.290 257 I C -1.662 174.424 176.117 -0.052 0.000 1.088 257 I CA -0.679 60.559 61.300 -0.104 0.000 1.047 257 I CB 1.407 39.362 38.000 -0.075 0.000 1.237 257 I HN 0.603 nan 8.210 nan 0.000 0.421 258 F N 6.840 126.677 119.950 -0.188 0.000 2.408 258 F HA 0.696 5.221 4.527 -0.003 0.000 0.344 258 F C -0.146 175.641 175.800 -0.022 0.000 1.112 258 F CA -0.059 57.892 58.000 -0.081 0.000 1.096 258 F CB 1.269 40.265 39.000 -0.008 0.000 1.129 258 F HN 0.566 nan 8.300 nan 0.000 0.486 259 T N 2.715 116.841 114.554 -0.713 0.000 2.824 259 T HA 0.464 4.812 4.350 -0.003 0.000 0.282 259 T C -0.679 173.549 174.700 -0.786 0.000 0.993 259 T CA -0.952 60.850 62.100 -0.498 0.000 0.967 259 T CB 1.464 70.180 68.868 -0.255 0.000 0.960 259 T HN 0.579 nan 8.240 nan 0.000 0.441 260 D N 0.638 120.800 120.400 -0.398 0.000 2.478 260 D HA 0.159 4.797 4.640 -0.003 0.000 0.274 260 D C 0.815 176.979 176.300 -0.227 0.000 1.234 260 D CA -0.600 53.205 54.000 -0.324 0.000 1.069 260 D CB 0.245 41.054 40.800 0.015 0.000 1.113 260 D HN 0.546 nan 8.370 nan 0.000 0.571 261 H N -1.510 117.559 119.070 -0.002 0.000 2.551 261 H HA 0.089 4.643 4.556 -0.003 0.000 0.266 261 H C 0.527 175.859 175.328 0.005 0.000 0.977 261 H CA 0.615 56.662 56.048 -0.001 0.000 1.163 261 H CB 0.190 29.962 29.762 0.017 0.000 1.381 261 H HN 0.390 nan 8.280 nan 0.000 0.581 262 Q N -0.634 119.223 119.800 0.095 0.000 2.204 262 Q HA 0.275 4.613 4.340 -0.003 0.000 0.209 262 Q C 1.285 177.308 176.000 0.038 0.000 0.861 262 Q CA 0.382 56.224 55.803 0.066 0.000 0.971 262 Q CB 0.960 29.735 28.738 0.063 0.000 1.095 262 Q HN 0.515 nan 8.270 nan 0.000 0.486 263 G N -0.101 108.712 108.800 0.023 0.000 2.199 263 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.254 263 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.254 263 G C 0.106 175.009 174.900 0.005 0.000 0.982 263 G CA -0.134 44.971 45.100 0.008 0.000 0.632 263 G HN 0.334 nan 8.290 nan 0.000 0.529 264 N N 0.903 119.613 118.700 0.017 0.000 2.483 264 N HA 0.499 5.237 4.740 -0.003 0.000 0.269 264 N C 0.205 175.740 175.510 0.042 0.000 1.209 264 N CA 0.242 53.313 53.050 0.035 0.000 0.969 264 N CB 0.683 39.206 38.487 0.059 0.000 1.173 264 N HN 0.589 nan 8.380 nan 0.000 0.475 265 Q N 0.041 119.878 119.800 0.063 0.000 2.413 265 Q HA 0.633 4.972 4.340 -0.003 0.000 0.276 265 Q C -1.179 174.902 176.000 0.135 0.000 1.099 265 Q CA -0.944 54.907 55.803 0.081 0.000 0.814 265 Q CB 2.632 31.386 28.738 0.026 0.000 1.379 265 Q HN 0.230 nan 8.270 nan 0.000 0.436 266 V N 1.980 122.011 119.914 0.195 0.000 2.483 266 V HA 0.253 4.371 4.120 -0.003 0.000 0.297 266 V C -0.598 175.508 176.094 0.019 0.000 1.027 266 V CA -0.823 61.561 62.300 0.140 0.000 0.855 266 V CB 1.682 33.645 31.823 0.234 0.000 0.995 266 V HN 0.705 nan 8.190 nan 0.000 0.424 267 Q N 3.454 123.242 119.800 -0.020 0.000 2.293 267 Q HA 0.582 4.921 4.340 -0.003 0.000 0.251 267 Q C -1.290 174.633 176.000 -0.129 0.000 0.930 267 Q CA -0.617 55.141 55.803 -0.075 0.000 0.893 267 Q CB 1.804 30.511 28.738 -0.052 0.000 1.215 267 Q HN 0.472 nan 8.270 nan 0.000 0.425 268 L N 4.004 125.115 121.223 -0.187 0.000 2.317 268 L HA 0.393 4.731 4.340 -0.003 0.000 0.281 268 L C -2.100 174.685 176.870 -0.141 0.000 1.024 268 L CA -1.803 52.916 54.840 -0.203 0.000 0.810 268 L CB 1.200 43.070 42.059 -0.315 0.000 1.240 268 L HN 0.492 nan 8.230 nan 0.000 0.427 269 P HA 0.227 nan 4.420 nan 0.000 0.268 269 P C -0.972 176.264 177.300 -0.106 0.000 1.541 269 P CA -0.114 62.933 63.100 -0.089 0.000 1.093 269 P CB 0.141 31.803 31.700 -0.063 0.000 1.551 270 I N 3.247 123.743 120.570 -0.124 0.000 2.404 270 I HA 0.349 4.517 4.170 -0.003 0.000 0.293 270 I C 0.303 176.341 176.117 -0.131 0.000 0.992 270 I CA -0.644 60.569 61.300 -0.145 0.000 1.149 270 I CB 1.736 39.628 38.000 -0.180 0.000 1.315 270 I HN 0.267 nan 8.210 nan 0.000 0.446 271 Q N 6.279 126.003 119.800 -0.127 0.000 2.397 271 Q HA 0.287 4.625 4.340 -0.003 0.000 0.260 271 Q C -0.769 175.151 176.000 -0.135 0.000 1.002 271 Q CA -0.633 55.097 55.803 -0.120 0.000 0.716 271 Q CB 1.288 29.972 28.738 -0.091 0.000 1.258 271 Q HN 0.646 nan 8.270 nan 0.000 0.477 272 Q N 2.047 121.738 119.800 -0.182 0.000 2.361 272 Q HA 0.537 4.875 4.340 -0.003 0.000 0.276 272 Q C -0.385 175.545 176.000 -0.117 0.000 1.022 272 Q CA 0.060 55.731 55.803 -0.220 0.000 0.898 272 Q CB 0.773 29.225 28.738 -0.476 0.000 1.246 272 Q HN 0.628 nan 8.270 nan 0.000 0.410 273 A N 3.452 126.261 122.820 -0.017 0.000 2.346 273 A HA 0.241 4.559 4.320 -0.003 0.000 0.252 273 A C -1.541 176.070 177.584 0.045 0.000 1.089 273 A CA -1.325 50.723 52.037 0.020 0.000 0.797 273 A CB -0.292 18.730 19.000 0.036 0.000 1.047 273 A HN 0.803 nan 8.150 nan 0.000 0.494 274 P HA -0.068 nan 4.420 nan 0.000 0.219 274 P C 0.103 177.149 177.300 -0.424 0.000 1.146 274 P CA 1.476 64.459 63.100 -0.195 0.000 0.808 274 P CB 0.066 31.670 31.700 -0.161 0.000 0.779 275 H N -3.645 115.416 119.070 -0.015 0.000 2.946 275 H HA 0.173 4.727 4.556 -0.003 0.000 0.365 275 H C 1.082 176.246 175.328 -0.274 0.000 1.197 275 H CA 0.041 55.994 56.048 -0.157 0.000 1.131 275 H CB 1.361 31.036 29.762 -0.146 0.000 1.849 275 H HN -0.180 nan 8.280 nan 0.000 0.555 276 T N -1.974 112.387 114.554 -0.320 0.000 2.962 276 T HA -0.043 4.305 4.350 -0.003 0.000 0.270 276 T C 1.419 176.041 174.700 -0.130 0.000 1.088 276 T CA 1.022 62.895 62.100 -0.380 0.000 1.127 276 T CB 0.041 68.690 68.868 -0.364 0.000 0.883 276 T HN 0.436 nan 8.240 nan 0.000 0.493 277 M N 0.648 120.198 119.600 -0.084 0.000 2.371 277 M HA 0.201 4.679 4.480 -0.003 0.000 0.246 277 M C 2.027 178.252 176.300 -0.124 0.000 1.103 277 M CA 0.100 55.356 55.300 -0.073 0.000 1.010 277 M CB -0.018 32.552 32.600 -0.049 0.000 1.457 277 M HN 0.144 nan 8.290 nan 0.000 0.486 278 T N 1.267 115.771 114.554 -0.084 0.000 2.624 278 T HA -0.196 4.152 4.350 -0.003 0.000 0.268 278 T C 1.569 176.194 174.700 -0.125 0.000 1.041 278 T CA 1.919 63.968 62.100 -0.085 0.000 1.159 278 T CB -0.193 68.665 68.868 -0.017 0.000 0.863 278 T HN 0.493 nan 8.240 nan 0.000 0.434 279 E N 0.718 120.852 120.200 -0.110 0.000 2.072 279 E HA -0.128 4.220 4.350 -0.003 0.000 0.190 279 E C 2.432 178.862 176.600 -0.283 0.000 0.982 279 E CA 1.179 57.499 56.400 -0.133 0.000 0.803 279 E CB -0.098 29.565 29.700 -0.062 0.000 0.755 279 E HN 0.768 nan 8.360 nan 0.000 0.453 280 E N 0.743 120.722 120.200 -0.369 0.000 2.077 280 E HA -0.163 4.186 4.350 -0.003 0.000 0.193 280 E C 2.089 178.066 176.600 -1.038 0.000 0.989 280 E CA 1.259 57.129 56.400 -0.884 0.000 0.800 280 E CB -0.281 29.054 29.700 -0.608 0.000 0.746 280 E HN 0.026 nan 8.360 nan 0.000 0.452 281 V N 1.664 121.289 119.914 -0.482 0.000 2.343 281 V HA -0.264 3.854 4.120 -0.003 0.000 0.247 281 V C 2.616 178.648 176.094 -0.104 0.000 1.051 281 V CA 1.879 64.013 62.300 -0.276 0.000 1.036 281 V CB -0.677 30.901 31.823 -0.408 0.000 0.654 281 V HN 0.526 nan 8.190 nan 0.000 0.451 282 A N -0.130 122.594 122.820 -0.160 0.000 1.902 282 A HA -0.135 4.183 4.320 -0.003 0.000 0.217 282 A C 2.423 179.947 177.584 -0.099 0.000 1.181 282 A CA 2.113 54.101 52.037 -0.082 0.000 0.623 282 A CB -0.772 18.169 19.000 -0.098 0.000 0.818 282 A HN 0.575 nan 8.150 nan 0.000 0.443 283 A N -0.817 121.832 122.820 -0.285 0.000 1.902 283 A HA 0.022 4.340 4.320 -0.003 0.000 0.217 283 A C 1.898 179.416 177.584 -0.109 0.000 1.181 283 A CA 1.648 53.553 52.037 -0.220 0.000 0.623 283 A CB -0.739 17.907 19.000 -0.591 0.000 0.818 283 A HN 0.448 nan 8.150 nan 0.000 0.443 284 F N 0.241 120.029 119.950 -0.270 0.000 2.146 284 F HA -0.020 4.505 4.527 -0.003 0.000 0.298 284 F C 2.824 178.514 175.800 -0.183 0.000 1.096 284 F CA 0.297 58.037 58.000 -0.432 0.000 1.275 284 F CB -1.265 37.523 39.000 -0.354 0.000 1.008 284 F HN 0.261 nan 8.300 nan 0.000 0.480 285 A N -0.615 122.272 122.820 0.113 0.000 1.877 285 A HA -0.267 4.051 4.320 -0.003 0.000 0.216 285 A C 2.090 179.663 177.584 -0.018 0.000 1.186 285 A CA 2.095 54.088 52.037 -0.073 0.000 0.620 285 A CB -1.243 17.639 19.000 -0.197 0.000 0.822 285 A HN 0.456 nan 8.150 nan 0.000 0.443 286 H N -1.248 117.781 119.070 -0.068 0.000 2.387 286 H HA -0.078 4.477 4.556 -0.003 0.000 0.299 286 H C 1.849 177.130 175.328 -0.078 0.000 1.090 286 H CA 2.040 58.056 56.048 -0.053 0.000 1.332 286 H CB -0.190 29.562 29.762 -0.017 0.000 1.386 286 H HN 0.404 nan 8.280 nan 0.000 0.516 287 M N -0.268 119.254 119.600 -0.130 0.000 2.099 287 M HA -0.036 4.442 4.480 -0.003 0.000 0.262 287 M C 1.922 177.929 176.300 -0.488 0.000 1.067 287 M CA 1.524 56.627 55.300 -0.328 0.000 1.124 287 M CB -0.428 32.007 32.600 -0.275 0.000 1.353 287 M HN 0.354 nan 8.290 nan 0.000 0.410 288 I N -0.467 119.860 120.570 -0.406 0.000 2.226 288 I HA -0.314 3.854 4.170 -0.003 0.000 0.245 288 I C 2.245 178.290 176.117 -0.120 0.000 1.100 288 I CA 1.405 62.510 61.300 -0.324 0.000 1.374 288 I CB -0.491 37.379 38.000 -0.216 0.000 1.057 288 I HN 0.425 nan 8.210 nan 0.000 0.413 289 Q N 0.029 119.761 119.800 -0.114 0.000 2.137 289 Q HA -0.044 4.294 4.340 -0.003 0.000 0.198 289 Q C 0.472 176.425 176.000 -0.077 0.000 0.960 289 Q CA 0.834 56.601 55.803 -0.059 0.000 0.847 289 Q CB 0.258 28.978 28.738 -0.030 0.000 0.915 289 Q HN 0.516 nan 8.270 nan 0.000 0.448 290 Q N 0.445 120.137 119.800 -0.181 0.000 3.484 290 Q HA 0.275 4.613 4.340 -0.003 0.000 0.255 290 Q C -2.559 173.284 176.000 -0.261 0.000 0.909 290 Q CA -1.631 54.045 55.803 -0.212 0.000 0.774 290 Q CB 1.675 30.253 28.738 -0.266 0.000 1.431 290 Q HN 0.049 nan 8.270 nan 0.000 0.423 291 P HA -0.014 nan 4.420 nan 0.000 0.271 291 P C -0.693 176.560 177.300 -0.078 0.000 1.220 291 P CA 0.030 63.073 63.100 -0.094 0.000 0.768 291 P CB 0.648 32.418 31.700 0.117 0.000 0.848 292 D N 3.232 123.567 120.400 -0.108 0.000 2.460 292 D HA 0.140 4.778 4.640 -0.003 0.000 0.232 292 D C 0.867 177.161 176.300 -0.010 0.000 1.079 292 D CA -0.308 53.655 54.000 -0.061 0.000 0.864 292 D CB 0.446 41.195 40.800 -0.084 0.000 1.048 292 D HN 0.172 nan 8.370 nan 0.000 0.523 293 L N 2.905 124.163 121.223 0.059 0.000 2.217 293 L HA -0.022 4.316 4.340 -0.003 0.000 0.211 293 L C 1.777 178.725 176.870 0.130 0.000 1.107 293 L CA 0.571 55.503 54.840 0.152 0.000 0.783 293 L CB -0.210 41.931 42.059 0.138 0.000 0.919 293 L HN 0.369 nan 8.230 nan 0.000 0.442 294 N N 0.066 118.800 118.700 0.057 0.000 2.188 294 N HA -0.202 4.536 4.740 -0.003 0.000 0.184 294 N C 1.774 177.290 175.510 0.011 0.000 1.018 294 N CA 0.668 53.741 53.050 0.038 0.000 0.858 294 N CB -0.032 38.470 38.487 0.025 0.000 0.989 294 N HN 0.121 nan 8.380 nan 0.000 0.426 295 L N 0.295 121.488 121.223 -0.050 0.000 2.027 295 L HA -0.144 4.194 4.340 -0.003 0.000 0.206 295 L C 2.040 178.665 176.870 -0.408 0.000 1.074 295 L CA 1.511 56.237 54.840 -0.190 0.000 0.745 295 L CB -0.885 41.026 42.059 -0.248 0.000 0.898 295 L HN 0.180 nan 8.230 nan 0.000 0.433 296 Y N 0.160 120.194 120.300 -0.442 0.000 2.114 296 Y HA -0.313 4.235 4.550 -0.003 0.000 0.282 296 Y C 2.541 178.507 175.900 0.109 0.000 1.165 296 Y CA 2.098 60.072 58.100 -0.210 0.000 1.148 296 Y CB -0.397 38.117 38.460 0.090 0.000 0.972 296 Y HN 0.334 nan 8.280 nan 0.000 0.504 297 Q N -0.555 119.248 119.800 0.005 0.000 2.124 297 Q HA -0.145 4.193 4.340 -0.003 0.000 0.202 297 Q C 2.247 178.332 176.000 0.141 0.000 0.977 297 Q CA 2.013 57.814 55.803 -0.003 0.000 0.850 297 Q CB -0.865 27.901 28.738 0.047 0.000 0.901 297 Q HN 0.510 nan 8.270 nan 0.000 0.429 298 T N 0.323 114.976 114.554 0.165 0.000 2.708 298 T HA -0.155 4.193 4.350 -0.003 0.000 0.266 298 T C 1.347 176.386 174.700 0.564 0.000 1.037 298 T CA 1.209 63.495 62.100 0.310 0.000 1.146 298 T CB -0.239 68.792 68.868 0.273 0.000 0.865 298 T HN 0.337 nan 8.240 nan 0.000 0.435 299 W N 1.538 123.062 121.300 0.374 0.000 2.333 299 W HA 0.039 4.697 4.660 -0.003 0.000 0.316 299 W C 2.155 178.877 176.519 0.339 0.000 1.215 299 W CA 0.083 57.674 57.345 0.410 0.000 1.278 299 W CB -1.590 28.211 29.460 0.568 0.000 1.154 299 W HN 0.253 nan 8.180 nan 0.000 0.486 300 L N -1.325 120.213 121.223 0.525 0.000 2.042 300 L HA -0.288 4.050 4.340 -0.003 0.000 0.210 300 L C 2.447 179.663 176.870 0.577 0.000 1.076 300 L CA 1.900 57.052 54.840 0.520 0.000 0.749 300 L CB -1.264 40.864 42.059 0.114 0.000 0.893 300 L HN -0.033 nan 8.230 nan 0.000 0.432 301 Y N 1.011 121.506 120.300 0.325 0.000 2.145 301 Y HA -0.283 4.265 4.550 -0.003 0.000 0.286 301 Y C 2.356 178.393 175.900 0.229 0.000 1.145 301 Y CA 1.838 60.108 58.100 0.282 0.000 1.148 301 Y CB -0.060 38.523 38.460 0.205 0.000 0.981 301 Y HN 0.201 nan 8.280 nan 0.000 0.507 302 D N -0.063 120.570 120.400 0.388 0.000 2.144 302 D HA -0.161 4.477 4.640 -0.003 0.000 0.199 302 D C 2.251 178.459 176.300 -0.154 0.000 0.984 302 D CA 1.358 55.456 54.000 0.164 0.000 0.834 302 D CB -0.570 40.377 40.800 0.245 0.000 0.955 302 D HN 0.474 nan 8.370 nan 0.000 0.465 303 A N 0.778 123.534 122.820 -0.106 0.000 1.877 303 A HA -0.048 4.270 4.320 -0.003 0.000 0.216 303 A C 2.400 179.715 177.584 -0.449 0.000 1.186 303 A CA 2.174 53.981 52.037 -0.384 0.000 0.620 303 A CB -1.197 17.520 19.000 -0.472 0.000 0.822 303 A HN 0.299 nan 8.150 nan 0.000 0.443 304 G N -0.538 108.159 108.800 -0.171 0.000 2.476 304 G HA2 -0.233 3.726 3.960 -0.003 0.000 0.218 304 G HA3 -0.233 3.726 3.960 -0.003 0.000 0.218 304 G C 1.846 176.682 174.900 -0.106 0.000 1.164 304 G CA 1.467 46.540 45.100 -0.045 0.000 0.768 304 G HN 0.494 nan 8.290 nan 0.000 0.560 305 S N -0.081 115.511 115.700 -0.181 0.000 2.359 305 S HA -0.130 4.339 4.470 -0.003 0.000 0.224 305 S C 2.524 176.980 174.600 -0.240 0.000 1.035 305 S CA 1.262 59.357 58.200 -0.175 0.000 1.018 305 S CB -0.353 62.780 63.200 -0.113 0.000 0.876 305 S HN 0.202 nan 8.310 nan 0.000 0.448 306 V N 1.953 121.604 119.914 -0.438 0.000 2.295 306 V HA -0.201 3.917 4.120 -0.003 0.000 0.246 306 V C 2.240 177.998 176.094 -0.560 0.000 1.049 306 V CA 1.726 63.651 62.300 -0.626 0.000 1.024 306 V CB -0.793 30.323 31.823 -1.178 0.000 0.648 306 V HN 0.565 nan 8.190 nan 0.000 0.447 307 H N 0.056 118.902 119.070 -0.373 0.000 2.423 307 H HA -0.085 4.470 4.556 -0.003 0.000 0.297 307 H C 2.372 177.606 175.328 -0.156 0.000 1.075 307 H CA 1.577 57.453 56.048 -0.285 0.000 1.342 307 H CB 0.044 29.574 29.762 -0.386 0.000 1.395 307 H HN 0.591 nan 8.280 nan 0.000 0.530 308 E N 0.513 120.688 120.200 -0.042 0.000 2.072 308 E HA -0.087 4.261 4.350 -0.003 0.000 0.191 308 E C 2.390 179.005 176.600 0.024 0.000 0.985 308 E CA 0.466 56.882 56.400 0.025 0.000 0.801 308 E CB 0.060 29.782 29.700 0.036 0.000 0.750 308 E HN 0.317 nan 8.360 nan 0.000 0.452 309 L N 0.601 121.787 121.223 -0.062 0.000 2.056 309 L HA -0.185 4.153 4.340 -0.003 0.000 0.207 309 L C 2.451 179.270 176.870 -0.085 0.000 1.078 309 L CA 0.814 55.607 54.840 -0.078 0.000 0.749 309 L CB -0.389 41.595 42.059 -0.125 0.000 0.901 309 L HN 0.171 nan 8.230 nan 0.000 0.433 310 L N -1.445 119.708 121.223 -0.117 0.000 2.013 310 L HA -0.303 4.035 4.340 -0.003 0.000 0.212 310 L C 2.636 179.497 176.870 -0.016 0.000 1.073 310 L CA 1.593 56.368 54.840 -0.109 0.000 0.753 310 L CB -0.684 41.308 42.059 -0.111 0.000 0.890 310 L HN 0.193 nan 8.230 nan 0.000 0.432 311 Y N 0.657 120.912 120.300 -0.076 0.000 2.181 311 Y HA -0.265 4.283 4.550 -0.003 0.000 0.288 311 Y C 2.734 178.615 175.900 -0.032 0.000 1.146 311 Y CA 2.072 60.146 58.100 -0.042 0.000 1.164 311 Y CB -0.463 37.983 38.460 -0.024 0.000 0.982 311 Y HN 0.082 nan 8.280 nan 0.000 0.515 312 T N 0.586 115.173 114.554 0.055 0.000 2.720 312 T HA -0.261 4.087 4.350 -0.003 0.000 0.268 312 T C 1.913 176.580 174.700 -0.056 0.000 1.037 312 T CA 2.110 64.204 62.100 -0.010 0.000 1.144 312 T CB -0.316 68.568 68.868 0.027 0.000 0.864 312 T HN 0.346 nan 8.240 nan 0.000 0.444 313 M N 0.225 119.787 119.600 -0.065 0.000 2.200 313 M HA 0.016 4.494 4.480 -0.003 0.000 0.265 313 M C 2.521 178.810 176.300 -0.019 0.000 1.066 313 M CA 1.316 56.583 55.300 -0.055 0.000 1.127 313 M CB -0.255 32.239 32.600 -0.176 0.000 1.379 313 M HN 0.068 nan 8.290 nan 0.000 0.420 314 R N 0.160 120.610 120.500 -0.084 0.000 2.091 314 R HA -0.177 4.162 4.340 -0.003 0.000 0.238 314 R C 2.167 178.409 176.300 -0.098 0.000 1.136 314 R CA 1.532 57.588 56.100 -0.073 0.000 0.959 314 R CB -0.487 29.738 30.300 -0.125 0.000 0.856 314 R HN 0.553 nan 8.270 nan 0.000 0.437 315 Q N -0.236 119.458 119.800 -0.177 0.000 2.020 315 Q HA -0.153 4.185 4.340 -0.003 0.000 0.202 315 Q C 2.296 178.263 176.000 -0.056 0.000 0.982 315 Q CA 2.276 57.990 55.803 -0.149 0.000 0.838 315 Q CB -0.295 28.338 28.738 -0.175 0.000 0.899 315 Q HN 0.500 nan 8.270 nan 0.000 0.423 316 T N -1.475 113.058 114.554 -0.035 0.000 2.833 316 T HA -0.061 4.287 4.350 -0.003 0.000 0.269 316 T C 1.791 176.491 174.700 0.001 0.000 1.054 316 T CA 1.116 63.208 62.100 -0.015 0.000 1.135 316 T CB -0.168 68.664 68.868 -0.059 0.000 0.869 316 T HN 0.265 nan 8.240 nan 0.000 0.466 317 A N 0.786 123.615 122.820 0.014 0.000 2.178 317 A HA 0.589 4.907 4.320 -0.003 0.000 0.211 317 A C 1.989 179.603 177.584 0.050 0.000 1.157 317 A CA 0.591 52.656 52.037 0.046 0.000 0.780 317 A CB -0.919 18.153 19.000 0.119 0.000 0.828 317 A HN 1.446 nan 8.150 nan 0.000 0.476 318 G N -0.405 108.410 108.800 0.025 0.000 2.198 318 G HA2 -0.222 3.736 3.960 -0.003 0.000 0.257 318 G HA3 -0.222 3.736 3.960 -0.003 0.000 0.257 318 G C -0.041 174.866 174.900 0.011 0.000 1.042 318 G CA 0.315 45.422 45.100 0.012 0.000 0.791 318 G HN 0.487 nan 8.290 nan 0.000 0.502 319 I N 1.278 121.855 120.570 0.011 0.000 2.312 319 I HA 0.436 4.605 4.170 -0.003 0.000 0.291 319 I C 0.339 176.448 176.117 -0.013 0.000 1.031 319 I CA -0.579 60.731 61.300 0.017 0.000 1.293 319 I CB 0.671 38.700 38.000 0.048 0.000 1.403 319 I HN -0.021 nan 8.210 nan 0.000 0.484 320 R N 6.598 127.095 120.500 -0.005 0.000 2.561 320 R HA 0.582 4.920 4.340 -0.003 0.000 0.297 320 R C -0.143 176.157 176.300 0.000 0.000 0.969 320 R CA -0.728 55.366 56.100 -0.010 0.000 0.879 320 R CB 0.336 30.630 30.300 -0.009 0.000 1.178 320 R HN 0.380 nan 8.270 nan 0.000 0.445 321 F N 0.000 119.951 119.950 0.002 0.000 2.286 321 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 321 F CA 0.000 58.002 58.000 0.003 0.000 1.383 321 F CB 0.000 39.001 39.000 0.002 0.000 1.145 321 F HN 0.000 nan 8.300 nan 0.000 0.574