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 2iao_1_A DATA FIRST_RESID 3 DATA SEQUENCE IPVIEPLFTK VTEDIPGAEG PVFDKNGDFY IVAPQVEVNG 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 NWGSSHIEVF 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 0.000 176.089 176.117 -0.047 0.000 1.063 3 I CA 0.000 61.264 61.300 -0.060 0.000 1.566 3 I CB 0.000 37.944 38.000 -0.093 0.000 1.214 4 P HA 0.237 nan 4.420 nan 0.000 0.268 4 P C -0.836 176.467 177.300 0.005 0.000 1.205 4 P CA -0.080 63.017 63.100 -0.006 0.000 0.771 4 P CB 1.502 33.207 31.700 0.008 0.000 0.858 5 V N 4.537 124.459 119.914 0.013 0.000 2.540 5 V HA 0.396 4.569 4.120 0.088 0.000 0.302 5 V C 0.596 176.715 176.094 0.041 0.000 1.035 5 V CA -0.788 61.535 62.300 0.038 0.000 0.873 5 V CB 1.574 33.427 31.823 0.049 0.000 0.992 5 V HN 0.502 nan 8.190 nan 0.000 0.428 6 I N 0.915 121.521 120.570 0.061 0.000 2.607 6 I HA 0.703 4.926 4.170 0.088 0.000 0.305 6 I C -0.225 175.897 176.117 0.010 0.000 0.995 6 I CA -0.415 60.915 61.300 0.050 0.000 1.148 6 I CB 1.969 40.029 38.000 0.100 0.000 1.323 6 I HN 0.579 nan 8.210 nan 0.000 0.461 7 E N 4.676 124.872 120.200 -0.006 0.000 3.303 7 E HA 0.336 4.738 4.350 0.088 0.000 0.215 7 E C -2.370 174.229 176.600 -0.002 0.000 1.181 7 E CA -1.620 54.755 56.400 -0.041 0.000 0.998 7 E CB 0.706 30.365 29.700 -0.068 0.000 1.312 7 E HN 0.586 nan 8.360 nan 0.000 0.412 8 P HA 0.051 nan 4.420 nan 0.000 0.272 8 P C -0.265 177.085 177.300 0.083 0.000 1.230 8 P CA -0.666 62.457 63.100 0.039 0.000 0.788 8 P CB 0.986 32.719 31.700 0.056 0.000 0.949 9 L N 2.134 123.410 121.223 0.088 0.000 2.410 9 L HA 0.242 4.634 4.340 0.088 0.000 0.273 9 L C -0.729 176.243 176.870 0.171 0.000 1.144 9 L CA 0.156 55.078 54.840 0.136 0.000 0.863 9 L CB -0.987 41.133 42.059 0.100 0.000 1.140 9 L HN 0.154 nan 8.230 nan 0.000 0.463 10 F N 3.614 123.597 119.950 0.056 0.000 2.410 10 F HA 0.399 4.978 4.527 0.087 0.000 0.349 10 F C 0.688 176.730 175.800 0.403 0.000 1.117 10 F CA -0.354 57.757 58.000 0.186 0.000 1.104 10 F CB 1.448 40.400 39.000 -0.079 0.000 1.122 10 F HN 0.430 nan 8.300 nan 0.000 0.483 11 T N 3.684 118.538 114.554 0.499 0.000 2.794 11 T HA 0.214 4.616 4.350 0.088 0.000 0.280 11 T C -0.322 174.554 174.700 0.293 0.000 0.987 11 T CA -0.849 61.459 62.100 0.347 0.000 0.993 11 T CB 1.299 70.242 68.868 0.126 0.000 0.939 11 T HN 0.278 nan 8.240 nan 0.000 0.449 12 K N 2.349 122.749 120.400 -0.001 0.000 2.401 12 K HA 0.242 4.614 4.320 0.088 0.000 0.278 12 K C 0.289 176.762 176.600 -0.212 0.000 1.018 12 K CA 0.157 56.168 56.287 -0.459 0.000 0.981 12 K CB 0.159 32.330 32.500 -0.549 0.000 0.933 12 K HN 0.323 nan 8.250 nan 0.000 0.477 13 V N 1.727 121.512 119.914 -0.216 0.000 2.854 13 V HA 0.195 4.368 4.120 0.088 0.000 0.236 13 V C 0.553 176.630 176.094 -0.028 0.000 1.157 13 V CA 0.958 63.243 62.300 -0.025 0.000 1.187 13 V CB 0.657 32.565 31.823 0.142 0.000 0.949 13 V HN 0.913 nan 8.190 nan 0.000 0.488 14 T N -0.868 113.641 114.554 -0.074 0.000 2.802 14 T HA 0.519 4.922 4.350 0.088 0.000 0.311 14 T C -1.723 172.913 174.700 -0.106 0.000 1.405 14 T CA -0.472 61.595 62.100 -0.054 0.000 1.016 14 T CB 2.259 71.141 68.868 0.024 0.000 1.352 14 T HN 0.357 nan 8.240 nan 0.000 0.498 15 E N 0.455 120.608 120.200 -0.079 0.000 2.431 15 E HA 0.470 4.873 4.350 0.088 0.000 0.268 15 E C -1.131 175.449 176.600 -0.035 0.000 0.953 15 E CA -0.955 55.400 56.400 -0.074 0.000 0.810 15 E CB 0.969 30.617 29.700 -0.086 0.000 1.369 15 E HN 0.726 nan 8.360 nan 0.000 0.440 16 D N 0.837 121.223 120.400 -0.023 0.000 2.737 16 D HA -0.185 4.508 4.640 0.088 0.000 0.238 16 D C -0.859 175.435 176.300 -0.009 0.000 1.157 16 D CA 1.012 55.005 54.000 -0.011 0.000 0.694 16 D CB -1.072 39.719 40.800 -0.014 0.000 1.021 16 D HN 0.309 nan 8.370 nan 0.000 0.420 17 I N 0.402 120.973 120.570 0.001 0.000 2.464 17 I HA 0.183 4.405 4.170 0.088 0.000 0.277 17 I C -2.273 173.846 176.117 0.004 0.000 1.040 17 I CA -1.930 59.371 61.300 0.001 0.000 1.153 17 I CB 1.714 39.721 38.000 0.012 0.000 1.274 17 I HN -0.361 nan 8.210 nan 0.000 0.469 18 P HA -0.017 nan 4.420 nan 0.000 0.255 18 P C 0.881 178.137 177.300 -0.073 0.000 1.173 18 P CA 0.798 63.876 63.100 -0.038 0.000 0.780 18 P CB 0.263 31.939 31.700 -0.040 0.000 0.758 19 G N 3.393 112.105 108.800 -0.146 0.000 2.246 19 G HA2 -0.193 3.820 3.960 0.088 0.000 0.273 19 G HA3 -0.193 3.820 3.960 0.088 0.000 0.273 19 G C 0.469 175.320 174.900 -0.082 0.000 1.055 19 G CA -0.204 44.673 45.100 -0.372 0.000 0.851 19 G HN 0.817 nan 8.290 nan 0.000 0.500 20 A N -0.603 122.282 122.820 0.108 0.000 2.592 20 A HA 0.413 4.786 4.320 0.088 0.000 0.250 20 A C 0.804 178.570 177.584 0.303 0.000 1.017 20 A CA 1.569 53.719 52.037 0.188 0.000 0.794 20 A CB 0.203 19.317 19.000 0.190 0.000 0.917 20 A HN 0.612 nan 8.150 nan 0.000 0.515 21 E N 0.646 120.956 120.200 0.183 0.000 2.435 21 E HA 0.506 4.908 4.350 0.088 0.000 0.272 21 E C 0.470 177.125 176.600 0.090 0.000 1.031 21 E CA 0.018 56.527 56.400 0.182 0.000 0.872 21 E CB 1.471 31.282 29.700 0.184 0.000 1.588 21 E HN 1.653 nan 8.360 nan 0.000 0.460 22 G N 2.779 111.633 108.800 0.089 0.000 2.395 22 G HA2 -0.189 3.824 3.960 0.088 0.000 0.300 22 G HA3 -0.189 3.824 3.960 0.088 0.000 0.300 22 G C -2.250 172.626 174.900 -0.039 0.000 0.998 22 G CA 0.268 45.388 45.100 0.033 0.000 1.046 22 G HN 0.144 nan 8.290 nan 0.000 0.513 23 P HA 0.428 nan 4.420 nan 0.000 0.268 23 P C -0.096 177.057 177.300 -0.246 0.000 1.204 23 P CA 0.111 63.184 63.100 -0.046 0.000 0.768 23 P CB 2.117 34.036 31.700 0.364 0.000 0.842 24 V N 4.595 124.244 119.914 -0.441 0.000 3.077 24 V HA 0.503 4.676 4.120 0.088 0.000 0.299 24 V C -1.695 174.283 176.094 -0.193 0.000 1.276 24 V CA -0.738 61.257 62.300 -0.509 0.000 0.993 24 V CB 1.925 33.572 31.823 -0.294 0.000 1.076 24 V HN 0.272 nan 8.190 nan 0.000 0.434 25 F N 4.339 124.381 119.950 0.154 0.000 2.469 25 F HA 0.599 5.179 4.527 0.087 0.000 0.332 25 F C 0.370 176.329 175.800 0.265 0.000 1.103 25 F CA -0.364 57.817 58.000 0.302 0.000 0.979 25 F CB 1.689 40.875 39.000 0.309 0.000 1.137 25 F HN 0.793 nan 8.300 nan 0.000 0.463 26 D N 1.600 122.283 120.400 0.471 0.000 2.469 26 D HA 0.170 4.862 4.640 0.088 0.000 0.278 26 D C 0.498 176.956 176.300 0.263 0.000 1.231 26 D CA -0.426 53.764 54.000 0.316 0.000 1.075 26 D CB 0.509 41.483 40.800 0.290 0.000 1.121 26 D HN 0.442 nan 8.370 nan 0.000 0.571 27 K N -1.185 119.322 120.400 0.177 0.000 2.439 27 K HA 0.030 4.403 4.320 0.088 0.000 0.197 27 K C 0.623 177.294 176.600 0.118 0.000 1.041 27 K CA 0.520 56.881 56.287 0.122 0.000 0.970 27 K CB -0.123 32.423 32.500 0.076 0.000 0.773 27 K HN 0.278 nan 8.250 nan 0.000 0.479 28 N N -0.238 118.552 118.700 0.149 0.000 2.205 28 N HA 0.044 4.837 4.740 0.088 0.000 0.201 28 N C 0.662 176.260 175.510 0.146 0.000 1.128 28 N CA 0.678 53.803 53.050 0.125 0.000 0.867 28 N CB 1.435 39.992 38.487 0.116 0.000 0.996 28 N HN 0.302 nan 8.380 nan 0.000 0.503 29 G N 0.815 109.741 108.800 0.209 0.000 2.143 29 G HA2 -0.233 3.780 3.960 0.088 0.000 0.249 29 G HA3 -0.233 3.780 3.960 0.088 0.000 0.249 29 G C -0.482 174.643 174.900 0.376 0.000 0.981 29 G CA -0.133 45.124 45.100 0.261 0.000 0.665 29 G HN 0.248 nan 8.290 nan 0.000 0.528 30 D N -0.559 120.020 120.400 0.298 0.000 2.341 30 D HA 0.556 5.248 4.640 0.088 0.000 0.245 30 D C 0.064 176.383 176.300 0.033 0.000 1.106 30 D CA -0.156 53.914 54.000 0.117 0.000 0.905 30 D CB 0.698 41.489 40.800 -0.015 0.000 1.202 30 D HN 0.156 nan 8.370 nan 0.000 0.426 31 F N 2.175 121.833 119.950 -0.486 0.000 2.421 31 F HA 0.421 5.000 4.527 0.087 0.000 0.337 31 F C -0.993 174.343 175.800 -0.774 0.000 1.105 31 F CA -0.584 56.945 58.000 -0.786 0.000 1.049 31 F CB 0.660 39.136 39.000 -0.874 0.000 1.139 31 F HN 0.224 nan 8.300 nan 0.000 0.479 32 Y N 5.754 125.393 120.300 -1.103 0.000 2.545 32 Y HA 0.659 5.262 4.550 0.087 0.000 0.348 32 Y C -0.656 174.651 175.900 -0.989 0.000 1.002 32 Y CA -1.162 56.460 58.100 -0.796 0.000 1.039 32 Y CB 1.725 39.932 38.460 -0.421 0.000 1.271 32 Y HN 0.236 nan 8.280 nan 0.000 0.467 33 I N 2.536 122.849 120.570 -0.427 0.000 2.894 33 I HA 0.495 4.718 4.170 0.088 0.000 0.302 33 I C -0.950 175.087 176.117 -0.134 0.000 1.188 33 I CA -1.100 60.023 61.300 -0.295 0.000 1.014 33 I CB 2.146 40.009 38.000 -0.229 0.000 1.242 33 I HN 0.440 nan 8.210 nan 0.000 0.430 34 V N 0.874 120.740 119.914 -0.079 0.000 2.628 34 V HA 0.943 5.115 4.120 0.088 0.000 0.306 34 V C -0.026 176.050 176.094 -0.030 0.000 1.045 34 V CA -0.696 61.570 62.300 -0.057 0.000 0.905 34 V CB 1.578 33.369 31.823 -0.054 0.000 0.997 34 V HN 0.868 nan 8.190 nan 0.000 0.436 35 A N 5.098 127.893 122.820 -0.043 0.000 2.786 35 A HA 0.695 5.067 4.320 0.088 0.000 0.346 35 A C -1.278 176.274 177.584 -0.052 0.000 1.265 35 A CA -1.402 50.613 52.037 -0.038 0.000 0.858 35 A CB 0.469 19.445 19.000 -0.040 0.000 1.118 35 A HN 0.778 nan 8.150 nan 0.000 0.482 36 P HA -0.169 nan 4.420 nan 0.000 0.220 36 P C 0.725 177.979 177.300 -0.076 0.000 1.148 36 P CA 1.172 64.236 63.100 -0.060 0.000 0.803 36 P CB 0.353 32.033 31.700 -0.034 0.000 0.782 37 Q N -0.424 119.330 119.800 -0.076 0.000 2.280 37 Q HA 0.136 4.529 4.340 0.088 0.000 0.202 37 Q C 0.050 176.012 176.000 -0.065 0.000 0.903 37 Q CA -0.235 55.521 55.803 -0.078 0.000 0.948 37 Q CB 0.158 28.845 28.738 -0.085 0.000 1.058 37 Q HN 0.058 nan 8.270 nan 0.000 0.493 38 V N 1.786 121.663 119.914 -0.062 0.000 2.572 38 V HA 0.059 4.232 4.120 0.088 0.000 0.291 38 V C 0.216 176.276 176.094 -0.057 0.000 1.039 38 V CA 0.381 62.649 62.300 -0.053 0.000 1.055 38 V CB 0.998 32.790 31.823 -0.052 0.000 0.969 38 V HN 0.224 nan 8.190 nan 0.000 0.482 39 E N 3.015 123.187 120.200 -0.048 0.000 2.312 39 E HA 0.659 5.061 4.350 0.088 0.000 0.267 39 E C -1.544 175.032 176.600 -0.039 0.000 0.894 39 E CA -0.806 55.566 56.400 -0.048 0.000 0.773 39 E CB 2.782 32.455 29.700 -0.044 0.000 1.241 39 E HN 0.385 nan 8.360 nan 0.000 0.432 40 V N 2.776 122.665 119.914 -0.041 0.000 2.357 40 V HA 0.195 4.367 4.120 0.088 0.000 0.281 40 V C -0.491 175.582 176.094 -0.034 0.000 1.015 40 V CA -0.667 61.612 62.300 -0.036 0.000 0.827 40 V CB 0.401 32.202 31.823 -0.038 0.000 1.018 40 V HN 0.851 nan 8.190 nan 0.000 0.432 41 N N 3.926 122.609 118.700 -0.028 0.000 2.756 41 N HA -0.203 4.590 4.740 0.088 0.000 0.248 41 N C 1.140 176.635 175.510 -0.024 0.000 1.062 41 N CA 0.684 53.720 53.050 -0.024 0.000 0.696 41 N CB -0.833 37.639 38.487 -0.026 0.000 0.946 41 N HN 1.325 nan 8.380 nan 0.000 0.548 42 G N -1.125 107.662 108.800 -0.023 0.000 2.184 42 G HA2 -0.388 3.625 3.960 0.088 0.000 0.264 42 G HA3 -0.388 3.625 3.960 0.088 0.000 0.264 42 G C 0.057 174.940 174.900 -0.027 0.000 0.975 42 G CA 1.087 46.175 45.100 -0.020 0.000 0.642 42 G HN 0.499 nan 8.290 nan 0.000 0.536 43 K N 0.641 121.019 120.400 -0.037 0.000 2.156 43 K HA 0.525 4.897 4.320 0.088 0.000 0.250 43 K C -2.704 173.861 176.600 -0.059 0.000 0.955 43 K CA -2.296 53.964 56.287 -0.045 0.000 0.855 43 K CB 1.710 34.179 32.500 -0.051 0.000 1.101 43 K HN -0.087 nan 8.250 nan 0.000 0.434 44 P HA -0.043 nan 4.420 nan 0.000 0.264 44 P C -0.988 176.271 177.300 -0.070 0.000 1.193 44 P CA 0.251 63.298 63.100 -0.087 0.000 0.763 44 P CB 0.570 32.208 31.700 -0.103 0.000 0.810 45 A N 3.322 126.098 122.820 -0.074 0.000 3.165 45 A HA 0.500 4.873 4.320 0.088 0.000 0.212 45 A C 0.680 178.217 177.584 -0.078 0.000 0.935 45 A CA -0.215 51.781 52.037 -0.069 0.000 1.100 45 A CB -0.350 18.616 19.000 -0.057 0.000 1.260 45 A HN 0.568 nan 8.150 nan 0.000 0.532 46 G N 0.120 108.864 108.800 -0.092 0.000 2.559 46 G HA2 0.425 4.438 3.960 0.088 0.000 0.235 46 G HA3 0.425 4.438 3.960 0.088 0.000 0.235 46 G C -0.163 174.673 174.900 -0.107 0.000 1.266 46 G CA 0.172 45.214 45.100 -0.097 0.000 0.847 46 G HN 0.576 nan 8.290 nan 0.000 0.583 47 E N -0.285 119.859 120.200 -0.093 0.000 2.312 47 E HA 0.496 4.899 4.350 0.088 0.000 0.267 47 E C -0.770 175.776 176.600 -0.091 0.000 0.894 47 E CA -0.711 55.633 56.400 -0.093 0.000 0.773 47 E CB 2.606 32.266 29.700 -0.068 0.000 1.241 47 E HN 0.335 nan 8.360 nan 0.000 0.432 48 I N 2.811 123.326 120.570 -0.091 0.000 2.382 48 I HA 0.288 4.511 4.170 0.088 0.000 0.286 48 I C -1.187 174.911 176.117 -0.033 0.000 1.002 48 I CA -0.665 60.590 61.300 -0.075 0.000 1.135 48 I CB 0.707 38.647 38.000 -0.101 0.000 1.288 48 I HN 0.171 nan 8.210 nan 0.000 0.448 49 L N 6.158 127.362 121.223 -0.031 0.000 2.333 49 L HA 0.598 4.991 4.340 0.088 0.000 0.269 49 L C -0.050 176.787 176.870 -0.055 0.000 1.010 49 L CA -0.549 54.270 54.840 -0.035 0.000 0.818 49 L CB 1.496 43.516 42.059 -0.065 0.000 1.306 49 L HN 0.496 nan 8.230 nan 0.000 0.430 50 R N 2.037 122.472 120.500 -0.109 0.000 2.393 50 R HA 0.688 5.081 4.340 0.088 0.000 0.310 50 R C -1.328 174.830 176.300 -0.238 0.000 0.968 50 R CA -0.592 55.308 56.100 -0.334 0.000 0.867 50 R CB 0.933 31.052 30.300 -0.303 0.000 1.124 50 R HN 0.494 nan 8.270 nan 0.000 0.450 51 I N 3.314 123.728 120.570 -0.260 0.000 2.404 51 I HA 0.179 4.402 4.170 0.088 0.000 0.293 51 I C -0.163 175.935 176.117 -0.031 0.000 0.992 51 I CA -0.623 60.635 61.300 -0.071 0.000 1.149 51 I CB 1.554 39.608 38.000 0.091 0.000 1.315 51 I HN 0.690 nan 8.210 nan 0.000 0.446 52 D N 6.475 126.869 120.400 -0.009 0.000 2.336 52 D HA 0.155 4.848 4.640 0.088 0.000 0.249 52 D C 1.110 177.437 176.300 0.045 0.000 1.213 52 D CA -0.243 53.760 54.000 0.006 0.000 0.870 52 D CB 1.201 42.002 40.800 0.001 0.000 1.076 52 D HN 0.454 nan 8.370 nan 0.000 0.483 53 L N 3.557 124.818 121.223 0.064 0.000 2.265 53 L HA -0.132 4.261 4.340 0.088 0.000 0.215 53 L C 2.383 179.301 176.870 0.080 0.000 1.117 53 L CA 0.825 55.721 54.840 0.094 0.000 0.782 53 L CB -0.074 42.054 42.059 0.115 0.000 0.914 53 L HN 0.329 nan 8.230 nan 0.000 0.441 54 K N -0.571 119.862 120.400 0.056 0.000 2.137 54 K HA -0.064 4.309 4.320 0.088 0.000 0.202 54 K C 2.008 178.628 176.600 0.032 0.000 1.052 54 K CA 1.729 58.042 56.287 0.043 0.000 0.961 54 K CB 0.141 32.662 32.500 0.035 0.000 0.741 54 K HN 0.397 nan 8.250 nan 0.000 0.452 55 T N -4.513 110.057 114.554 0.027 0.000 2.969 55 T HA 0.193 4.596 4.350 0.088 0.000 0.250 55 T C 1.358 176.066 174.700 0.013 0.000 1.021 55 T CA 0.540 62.650 62.100 0.016 0.000 1.003 55 T CB 0.864 69.738 68.868 0.010 0.000 1.040 55 T HN 0.259 nan 8.240 nan 0.000 0.492 56 G N 1.800 110.614 108.800 0.024 0.000 2.179 56 G HA2 -0.255 3.757 3.960 0.088 0.000 0.260 56 G HA3 -0.255 3.757 3.960 0.088 0.000 0.260 56 G C -0.006 174.899 174.900 0.009 0.000 0.977 56 G CA 0.180 45.293 45.100 0.022 0.000 0.641 56 G HN 0.669 nan 8.290 nan 0.000 0.533 57 K N 0.826 121.228 120.400 0.003 0.000 2.350 57 K HA 0.325 4.697 4.320 0.088 0.000 0.279 57 K C 0.525 177.117 176.600 -0.014 0.000 1.027 57 K CA 0.230 56.514 56.287 -0.006 0.000 0.969 57 K CB 0.488 32.984 32.500 -0.007 0.000 0.954 57 K HN 0.287 nan 8.250 nan 0.000 0.474 58 K N 1.472 121.861 120.400 -0.019 0.000 2.110 58 K HA 0.291 4.663 4.320 0.088 0.000 0.263 58 K C -0.552 176.029 176.600 -0.031 0.000 0.975 58 K CA -0.473 55.796 56.287 -0.029 0.000 0.895 58 K CB 1.729 34.213 32.500 -0.027 0.000 1.060 58 K HN 0.365 nan 8.250 nan 0.000 0.448 59 T N 1.169 115.699 114.554 -0.040 0.000 3.031 59 T HA 0.172 4.575 4.350 0.088 0.000 0.305 59 T C -0.819 173.865 174.700 -0.027 0.000 0.985 59 T CA -0.687 61.395 62.100 -0.030 0.000 1.008 59 T CB 1.230 70.080 68.868 -0.030 0.000 1.005 59 T HN 0.181 nan 8.240 nan 0.000 0.444 60 V N 5.827 125.728 119.914 -0.021 0.000 2.405 60 V HA 0.206 4.378 4.120 0.088 0.000 0.264 60 V C 1.557 177.647 176.094 -0.007 0.000 1.048 60 V CA -0.075 62.213 62.300 -0.020 0.000 0.966 60 V CB 0.017 31.824 31.823 -0.027 0.000 1.015 60 V HN 0.910 nan 8.190 nan 0.000 0.477 61 I N 1.649 122.224 120.570 0.007 0.000 3.228 61 I HA 0.321 4.544 4.170 0.088 0.000 0.279 61 I C 0.702 176.824 176.117 0.008 0.000 1.221 61 I CA 0.490 61.805 61.300 0.024 0.000 1.458 61 I CB 0.427 38.468 38.000 0.069 0.000 1.105 61 I HN 0.591 nan 8.210 nan 0.000 0.445 62 C N 1.252 120.536 119.300 -0.026 0.000 2.891 62 C HA 0.490 5.003 4.460 0.088 0.000 0.342 62 C C -0.801 174.120 174.990 -0.115 0.000 1.126 62 C CA -0.754 58.225 59.018 -0.064 0.000 1.322 62 C CB 1.643 29.324 27.740 -0.098 0.000 1.763 62 C HN 0.440 nan 8.230 nan 0.000 0.491 63 K N 5.434 125.758 120.400 -0.128 0.000 2.753 63 K HA 0.353 4.725 4.320 0.088 0.000 0.185 63 K C -2.403 174.072 176.600 -0.208 0.000 1.071 63 K CA -0.957 55.247 56.287 -0.139 0.000 0.999 63 K CB 0.979 33.435 32.500 -0.072 0.000 1.244 63 K HN 0.648 nan 8.250 nan 0.000 0.594 64 P HA -0.049 nan 4.420 nan 0.000 0.264 64 P C -1.104 176.038 177.300 -0.262 0.000 1.193 64 P CA 0.265 62.917 63.100 -0.747 0.000 0.763 64 P CB 0.836 31.856 31.700 -1.133 0.000 0.810 65 E N 1.751 121.959 120.200 0.013 0.000 2.304 65 E HA 0.483 4.885 4.350 0.088 0.000 0.277 65 E C -1.770 174.985 176.600 0.258 0.000 0.898 65 E CA -1.095 55.374 56.400 0.115 0.000 0.764 65 E CB 1.294 31.033 29.700 0.064 0.000 1.216 65 E HN 0.030 nan 8.360 nan 0.000 0.419 66 V N 3.971 124.015 119.914 0.217 0.000 2.349 66 V HA 0.378 4.550 4.120 0.088 0.000 0.284 66 V C -0.314 175.901 176.094 0.202 0.000 1.014 66 V CA -0.996 61.420 62.300 0.194 0.000 0.826 66 V CB 0.737 32.658 31.823 0.164 0.000 1.009 66 V HN 0.846 nan 8.190 nan 0.000 0.431 67 N N 4.209 122.995 118.700 0.143 0.000 2.754 67 N HA -0.203 4.590 4.740 0.088 0.000 0.248 67 N C 1.160 176.733 175.510 0.105 0.000 1.093 67 N CA 1.524 54.658 53.050 0.140 0.000 0.699 67 N CB -1.196 37.405 38.487 0.190 0.000 1.016 67 N HN 1.475 nan 8.380 nan 0.000 0.552 68 G N -2.004 106.813 108.800 0.028 0.000 2.199 68 G HA2 -0.368 3.645 3.960 0.088 0.000 0.254 68 G HA3 -0.368 3.645 3.960 0.088 0.000 0.254 68 G C -0.210 174.561 174.900 -0.216 0.000 0.982 68 G CA 0.394 45.424 45.100 -0.116 0.000 0.632 68 G HN 0.449 nan 8.290 nan 0.000 0.529 69 Y N 1.818 122.123 120.300 0.008 0.000 2.454 69 Y HA 0.525 5.128 4.550 0.088 0.000 0.345 69 Y C 1.328 177.221 175.900 -0.013 0.000 0.970 69 Y CA -0.107 57.992 58.100 -0.001 0.000 1.204 69 Y CB 1.204 39.667 38.460 0.006 0.000 1.122 69 Y HN 0.304 nan 8.280 nan 0.000 0.514 70 G N 1.731 110.569 108.800 0.063 0.000 2.483 70 G HA2 0.413 4.425 3.960 0.088 0.000 0.248 70 G HA3 0.413 4.425 3.960 0.088 0.000 0.248 70 G C 0.362 175.256 174.900 -0.010 0.000 1.248 70 G CA -0.209 44.893 45.100 0.003 0.000 0.838 70 G HN 0.805 nan 8.290 nan 0.000 0.566 71 G N -0.809 107.951 108.800 -0.067 0.000 2.502 71 G HA2 0.508 4.521 3.960 0.088 0.000 0.305 71 G HA3 0.508 4.521 3.960 0.088 0.000 0.305 71 G C -0.217 174.622 174.900 -0.103 0.000 1.190 71 G CA -0.785 44.263 45.100 -0.088 0.000 0.933 71 G HN 0.599 nan 8.290 nan 0.000 0.503 72 I N 2.171 122.684 120.570 -0.095 0.000 2.833 72 I HA 0.205 4.428 4.170 0.088 0.000 0.286 72 I C -2.200 173.877 176.117 -0.068 0.000 1.287 72 I CA -1.674 59.571 61.300 -0.093 0.000 1.046 72 I CB 1.795 39.726 38.000 -0.115 0.000 1.612 72 I HN 0.220 nan 8.210 nan 0.000 0.585 73 P HA 0.045 nan 4.420 nan 0.000 0.267 73 P C 0.299 177.575 177.300 -0.040 0.000 1.209 73 P CA 0.311 63.363 63.100 -0.080 0.000 0.763 73 P CB 1.963 33.594 31.700 -0.115 0.000 0.816 74 A N 3.318 126.127 122.820 -0.017 0.000 2.242 74 A HA 0.537 4.910 4.320 0.088 0.000 0.205 74 A C 0.887 178.493 177.584 0.035 0.000 1.353 74 A CA 0.619 52.670 52.037 0.023 0.000 1.005 74 A CB 0.220 19.250 19.000 0.049 0.000 1.127 74 A HN 0.599 nan 8.150 nan 0.000 0.498 75 G N -1.255 107.552 108.800 0.013 0.000 2.706 75 G HA2 0.509 4.522 3.960 0.088 0.000 0.297 75 G HA3 0.509 4.522 3.960 0.088 0.000 0.297 75 G C -1.109 173.796 174.900 0.009 0.000 1.403 75 G CA -0.272 44.844 45.100 0.026 0.000 0.954 75 G HN 0.372 nan 8.290 nan 0.000 0.500 76 C N 0.228 119.540 119.300 0.020 0.000 2.994 76 C HA 0.918 5.431 4.460 0.088 0.000 0.304 76 C C -0.857 174.184 174.990 0.084 0.000 1.273 76 C CA -0.934 58.096 59.018 0.020 0.000 1.537 76 C CB 2.109 29.820 27.740 -0.048 0.000 2.001 76 C HN 0.714 nan 8.230 nan 0.000 0.471 77 Q N 0.303 120.197 119.800 0.156 0.000 2.353 77 Q HA 0.367 4.760 4.340 0.088 0.000 0.275 77 Q C -1.242 175.008 176.000 0.417 0.000 1.029 77 Q CA -0.192 55.795 55.803 0.307 0.000 0.848 77 Q CB 2.105 30.999 28.738 0.260 0.000 1.390 77 Q HN 0.950 nan 8.270 nan 0.000 0.401 78 C N 1.671 121.234 119.300 0.438 0.000 2.350 78 C HA 0.461 4.973 4.460 0.088 0.000 0.348 78 C C 0.293 175.527 174.990 0.407 0.000 1.260 78 C CA -0.145 59.092 59.018 0.366 0.000 1.966 78 C CB 0.592 28.482 27.740 0.249 0.000 2.380 78 C HN 0.795 nan 8.230 nan 0.000 0.535 79 D N 1.891 122.514 120.400 0.373 0.000 2.358 79 D HA 0.222 4.914 4.640 0.088 0.000 0.244 79 D C 1.011 177.278 176.300 -0.054 0.000 1.163 79 D CA -0.042 54.062 54.000 0.172 0.000 0.945 79 D CB 0.715 41.761 40.800 0.410 0.000 1.152 79 D HN 0.695 nan 8.370 nan 0.000 0.451 80 R N 0.697 121.024 120.500 -0.289 0.000 2.087 80 R HA 0.003 4.396 4.340 0.088 0.000 0.213 80 R C 0.680 176.866 176.300 -0.191 0.000 1.137 80 R CA 0.348 56.197 56.100 -0.418 0.000 1.022 80 R CB 0.068 29.760 30.300 -1.012 0.000 0.920 80 R HN 0.415 nan 8.270 nan 0.000 0.451 81 D N 0.491 120.819 120.400 -0.120 0.000 2.348 81 D HA 0.054 4.747 4.640 0.088 0.000 0.216 81 D C -0.280 176.038 176.300 0.030 0.000 0.970 81 D CA 0.777 54.761 54.000 -0.027 0.000 0.889 81 D CB 0.611 41.413 40.800 0.003 0.000 0.912 81 D HN 0.285 nan 8.370 nan 0.000 0.524 82 A N 0.232 123.080 122.820 0.047 0.000 2.517 82 A HA 0.277 4.649 4.320 0.088 0.000 0.297 82 A C -0.622 177.007 177.584 0.075 0.000 1.050 82 A CA -0.749 51.330 52.037 0.069 0.000 0.694 82 A CB 0.930 19.986 19.000 0.093 0.000 1.277 82 A HN -0.004 nan 8.150 nan 0.000 0.400 83 N N 2.290 121.027 118.700 0.062 0.000 2.819 83 N HA 0.122 4.915 4.740 0.088 0.000 0.284 83 N C -0.313 175.227 175.510 0.050 0.000 1.196 83 N CA 0.192 53.281 53.050 0.065 0.000 1.114 83 N CB 0.081 38.608 38.487 0.067 0.000 1.437 83 N HN 0.735 nan 8.380 nan 0.000 0.518 84 Q N 2.130 121.973 119.800 0.072 0.000 2.421 84 Q HA 0.448 4.840 4.340 0.088 0.000 0.280 84 Q C -1.356 174.683 176.000 0.066 0.000 1.085 84 Q CA -0.961 54.856 55.803 0.024 0.000 0.807 84 Q CB 1.548 30.294 28.738 0.013 0.000 1.405 84 Q HN 0.221 nan 8.270 nan 0.000 0.419 85 L N 1.728 122.919 121.223 -0.054 0.000 2.309 85 L HA 0.528 4.920 4.340 0.088 0.000 0.282 85 L C -0.904 175.951 176.870 -0.026 0.000 1.036 85 L CA -0.740 54.097 54.840 -0.004 0.000 0.806 85 L CB 0.846 42.793 42.059 -0.186 0.000 1.220 85 L HN 0.601 nan 8.230 nan 0.000 0.429 86 F N 2.421 122.407 119.950 0.060 0.000 2.385 86 F HA 0.402 4.981 4.527 0.087 0.000 0.360 86 F C 0.035 175.799 175.800 -0.060 0.000 1.122 86 F CA -0.572 57.432 58.000 0.006 0.000 1.090 86 F CB 1.639 40.645 39.000 0.011 0.000 1.150 86 F HN 0.051 nan 8.300 nan 0.000 0.472 87 V N 3.879 123.787 119.914 -0.011 0.000 2.448 87 V HA 0.619 4.792 4.120 0.088 0.000 0.295 87 V C 0.007 176.066 176.094 -0.058 0.000 1.025 87 V CA -1.062 61.211 62.300 -0.044 0.000 0.859 87 V CB 1.481 33.245 31.823 -0.098 0.000 0.988 87 V HN 0.815 nan 8.190 nan 0.000 0.431 88 A N 3.522 126.315 122.820 -0.044 0.000 2.362 88 A HA 0.528 4.900 4.320 0.088 0.000 0.276 88 A C -0.201 177.350 177.584 -0.054 0.000 1.153 88 A CA -0.147 51.858 52.037 -0.053 0.000 0.813 88 A CB 0.216 19.195 19.000 -0.036 0.000 1.081 88 A HN 0.818 nan 8.150 nan 0.000 0.507 89 D N 3.100 123.463 120.400 -0.062 0.000 2.629 89 D HA 0.285 4.978 4.640 0.088 0.000 0.250 89 D C 0.766 177.054 176.300 -0.019 0.000 1.126 89 D CA -0.511 53.457 54.000 -0.054 0.000 0.852 89 D CB 1.175 41.927 40.800 -0.079 0.000 1.335 89 D HN 0.392 nan 8.370 nan 0.000 0.518 90 M N 2.400 122.011 119.600 0.017 0.000 2.460 90 M HA -0.064 4.468 4.480 0.088 0.000 0.263 90 M C 1.352 177.743 176.300 0.151 0.000 1.071 90 M CA 1.033 56.395 55.300 0.103 0.000 1.096 90 M CB -0.201 32.508 32.600 0.182 0.000 1.408 90 M HN 0.292 nan 8.290 nan 0.000 0.463 91 R N -0.646 119.891 120.500 0.062 0.000 2.257 91 R HA 0.304 4.697 4.340 0.088 0.000 0.195 91 R C 1.771 178.079 176.300 0.014 0.000 0.921 91 R CA 0.514 56.652 56.100 0.063 0.000 1.069 91 R CB 0.090 30.402 30.300 0.019 0.000 1.115 91 R HN 0.360 nan 8.270 nan 0.000 0.571 92 L N -0.486 120.728 121.223 -0.014 0.000 2.693 92 L HA 0.296 4.689 4.340 0.088 0.000 0.235 92 L C 1.154 177.989 176.870 -0.058 0.000 1.127 92 L CA 0.387 55.212 54.840 -0.026 0.000 0.914 92 L CB 0.287 42.340 42.059 -0.010 0.000 1.193 92 L HN 0.313 nan 8.230 nan 0.000 0.502 93 G N 1.323 110.078 108.800 -0.074 0.000 2.650 93 G HA2 -0.302 3.711 3.960 0.088 0.000 0.264 93 G HA3 -0.302 3.711 3.960 0.088 0.000 0.264 93 G C -0.732 174.081 174.900 -0.145 0.000 1.263 93 G CA 0.026 45.049 45.100 -0.130 0.000 0.960 93 G HN 0.025 nan 8.290 nan 0.000 0.548 94 L N 1.259 122.370 121.223 -0.188 0.000 2.322 94 L HA 0.857 5.250 4.340 0.088 0.000 0.281 94 L C -0.254 176.511 176.870 -0.174 0.000 1.014 94 L CA -0.676 54.048 54.840 -0.193 0.000 0.815 94 L CB 1.347 43.232 42.059 -0.290 0.000 1.247 94 L HN 0.622 nan 8.230 nan 0.000 0.421 95 L N 5.139 126.277 121.223 -0.142 0.000 2.341 95 L HA 0.701 5.094 4.340 0.088 0.000 0.267 95 L C -0.970 175.756 176.870 -0.240 0.000 1.009 95 L CA -1.157 53.615 54.840 -0.114 0.000 0.819 95 L CB 2.236 44.269 42.059 -0.044 0.000 1.323 95 L HN 0.242 nan 8.230 nan 0.000 0.425 96 V N 2.680 122.435 119.914 -0.266 0.000 2.378 96 V HA 0.404 4.577 4.120 0.088 0.000 0.288 96 V C -0.267 175.712 176.094 -0.190 0.000 1.016 96 V CA -0.563 61.458 62.300 -0.465 0.000 0.840 96 V CB 2.006 33.480 31.823 -0.582 0.000 0.994 96 V HN 0.413 nan 8.190 nan 0.000 0.431 97 V N 5.235 125.045 119.914 -0.174 0.000 2.417 97 V HA 0.464 4.637 4.120 0.088 0.000 0.291 97 V C -0.125 175.912 176.094 -0.096 0.000 1.024 97 V CA -0.767 61.487 62.300 -0.077 0.000 0.861 97 V CB 1.744 33.503 31.823 -0.106 0.000 0.985 97 V HN 0.783 nan 8.190 nan 0.000 0.436 98 Q N 1.724 121.498 119.800 -0.043 0.000 2.256 98 Q HA 0.275 4.668 4.340 0.088 0.000 0.232 98 Q C 1.483 177.468 176.000 -0.024 0.000 0.965 98 Q CA 0.147 55.930 55.803 -0.035 0.000 0.908 98 Q CB 1.117 29.849 28.738 -0.010 0.000 1.209 98 Q HN 0.954 nan 8.270 nan 0.000 0.489 99 T N -2.399 112.155 114.554 -0.000 0.000 2.915 99 T HA -0.160 4.243 4.350 0.088 0.000 0.269 99 T C 0.877 175.617 174.700 0.067 0.000 1.071 99 T CA 1.438 63.572 62.100 0.056 0.000 1.132 99 T CB -0.124 68.802 68.868 0.097 0.000 0.878 99 T HN 0.613 nan 8.240 nan 0.000 0.479 100 D N 1.177 121.603 120.400 0.042 0.000 2.363 100 D HA 0.182 4.875 4.640 0.088 0.000 0.220 100 D C 1.734 178.059 176.300 0.041 0.000 0.994 100 D CA 0.801 54.824 54.000 0.039 0.000 0.890 100 D CB -0.805 40.011 40.800 0.027 0.000 0.906 100 D HN 0.643 nan 8.370 nan 0.000 0.530 101 G N -0.214 108.611 108.800 0.043 0.000 2.213 101 G HA2 -0.249 3.763 3.960 0.088 0.000 0.226 101 G HA3 -0.249 3.763 3.960 0.088 0.000 0.226 101 G C 0.525 175.478 174.900 0.088 0.000 0.992 101 G CA 0.346 45.476 45.100 0.050 0.000 0.632 101 G HN 0.787 nan 8.290 nan 0.000 0.511 102 T N -0.381 114.219 114.554 0.077 0.000 2.868 102 T HA 0.695 5.098 4.350 0.088 0.000 0.292 102 T C -0.051 174.744 174.700 0.158 0.000 1.028 102 T CA 0.369 62.528 62.100 0.097 0.000 1.059 102 T CB 1.745 70.618 68.868 0.007 0.000 0.991 102 T HN 1.651 nan 8.240 nan 0.000 0.531 103 F N -1.774 118.133 119.950 -0.071 0.000 2.685 103 F HA 0.867 5.447 4.527 0.088 0.000 0.315 103 F C -1.360 174.383 175.800 -0.094 0.000 1.126 103 F CA -1.256 56.686 58.000 -0.098 0.000 0.950 103 F CB 1.474 40.413 39.000 -0.101 0.000 1.360 103 F HN 0.471 nan 8.300 nan 0.000 0.469 104 E N 0.942 121.030 120.200 -0.187 0.000 2.314 104 E HA 0.199 4.602 4.350 0.088 0.000 0.272 104 E C -1.723 174.830 176.600 -0.078 0.000 0.884 104 E CA -0.681 55.556 56.400 -0.272 0.000 0.753 104 E CB 2.474 32.063 29.700 -0.185 0.000 1.213 104 E HN 0.832 nan 8.360 nan 0.000 0.432 105 E N 4.036 124.180 120.200 -0.094 0.000 2.089 105 E HA 0.110 4.512 4.350 0.088 0.000 0.284 105 E C 0.934 177.477 176.600 -0.096 0.000 1.023 105 E CA -0.404 55.982 56.400 -0.023 0.000 0.819 105 E CB 0.428 30.134 29.700 0.009 0.000 1.076 105 E HN 0.346 nan 8.360 nan 0.000 0.396 106 I N 2.938 123.419 120.570 -0.149 0.000 2.226 106 I HA -0.100 4.123 4.170 0.088 0.000 0.245 106 I C 0.954 176.975 176.117 -0.160 0.000 1.100 106 I CA 1.130 62.308 61.300 -0.203 0.000 1.374 106 I CB -1.017 36.736 38.000 -0.412 0.000 1.057 106 I HN 0.455 nan 8.210 nan 0.000 0.413 107 A N -0.075 122.649 122.820 -0.160 0.000 2.488 107 A HA 0.476 4.849 4.320 0.088 0.000 0.295 107 A C 0.548 178.065 177.584 -0.112 0.000 1.045 107 A CA -0.604 51.359 52.037 -0.123 0.000 0.703 107 A CB 1.269 20.184 19.000 -0.141 0.000 1.271 107 A HN 0.084 nan 8.150 nan 0.000 0.400 108 K N 0.377 120.731 120.400 -0.077 0.000 2.352 108 K HA 0.173 4.546 4.320 0.088 0.000 0.194 108 K C -0.037 176.527 176.600 -0.060 0.000 1.038 108 K CA 0.833 57.078 56.287 -0.069 0.000 1.023 108 K CB 0.347 32.815 32.500 -0.053 0.000 0.840 108 K HN 0.613 nan 8.250 nan 0.000 0.519 109 K N 1.194 121.563 120.400 -0.051 0.000 2.508 109 K HA 0.093 4.466 4.320 0.088 0.000 0.260 109 K C -1.384 175.206 176.600 -0.016 0.000 0.949 109 K CA -0.829 55.442 56.287 -0.027 0.000 0.834 109 K CB 1.909 34.402 32.500 -0.011 0.000 1.365 109 K HN -0.045 nan 8.250 nan 0.000 0.437 110 D N -0.376 120.039 120.400 0.024 0.000 2.440 110 D HA -0.005 4.687 4.640 0.088 0.000 0.269 110 D C 0.973 177.309 176.300 0.059 0.000 1.249 110 D CA -0.388 53.652 54.000 0.067 0.000 1.055 110 D CB 0.295 41.217 40.800 0.204 0.000 1.104 110 D HN 0.393 nan 8.370 nan 0.000 0.561 111 S N -1.481 114.261 115.700 0.070 0.000 2.469 111 S HA -0.153 4.370 4.470 0.088 0.000 0.238 111 S C 1.013 175.631 174.600 0.030 0.000 0.998 111 S CA 0.608 58.833 58.200 0.042 0.000 0.957 111 S CB -0.393 62.827 63.200 0.033 0.000 0.764 111 S HN 0.475 nan 8.310 nan 0.000 0.514 112 E N 0.637 120.859 120.200 0.038 0.000 2.463 112 E HA 0.257 4.660 4.350 0.088 0.000 0.193 112 E C 1.363 177.975 176.600 0.020 0.000 1.041 112 E CA 0.438 56.852 56.400 0.025 0.000 0.879 112 E CB 0.048 29.762 29.700 0.024 0.000 0.997 112 E HN 0.666 nan 8.360 nan 0.000 0.478 113 G N 2.304 111.118 108.800 0.022 0.000 2.184 113 G HA2 -0.359 3.654 3.960 0.088 0.000 0.264 113 G HA3 -0.359 3.654 3.960 0.088 0.000 0.264 113 G C 0.531 175.439 174.900 0.014 0.000 0.975 113 G CA 0.533 45.641 45.100 0.013 0.000 0.642 113 G HN 0.297 nan 8.290 nan 0.000 0.536 114 R N 0.450 120.966 120.500 0.027 0.000 2.438 114 R HA 0.498 4.890 4.340 0.088 0.000 0.287 114 R C 0.793 177.112 176.300 0.032 0.000 1.077 114 R CA -0.725 55.393 56.100 0.030 0.000 1.034 114 R CB 0.307 30.635 30.300 0.046 0.000 0.993 114 R HN 0.259 nan 8.270 nan 0.000 0.459 115 R N 2.567 123.076 120.500 0.014 0.000 2.638 115 R HA -0.097 4.295 4.340 0.088 0.000 0.268 115 R C 0.279 176.590 176.300 0.018 0.000 1.006 115 R CA 0.260 56.360 56.100 0.000 0.000 1.088 115 R CB 0.249 30.539 30.300 -0.016 0.000 0.950 115 R HN 0.480 nan 8.270 nan 0.000 0.419 116 M N 1.977 121.562 119.600 -0.025 0.000 2.245 116 M HA 0.041 4.574 4.480 0.088 0.000 0.330 116 M C -0.449 175.838 176.300 -0.021 0.000 1.098 116 M CA 0.910 56.169 55.300 -0.070 0.000 1.172 116 M CB 0.826 33.330 32.600 -0.160 0.000 1.467 116 M HN 0.450 nan 8.290 nan 0.000 0.454 117 Q N 1.437 121.243 119.800 0.011 0.000 2.257 117 Q HA 0.590 4.982 4.340 0.088 0.000 0.262 117 Q C -0.169 175.837 176.000 0.010 0.000 0.997 117 Q CA -0.741 55.108 55.803 0.078 0.000 0.873 117 Q CB 1.466 30.340 28.738 0.226 0.000 1.312 117 Q HN 0.975 nan 8.270 nan 0.000 0.450 118 G N 0.738 109.558 108.800 0.034 0.000 2.340 118 G HA2 0.205 4.218 3.960 0.088 0.000 0.245 118 G HA3 0.205 4.218 3.960 0.088 0.000 0.245 118 G C -0.336 174.563 174.900 -0.002 0.000 1.294 118 G CA -0.248 44.867 45.100 0.025 0.000 0.896 118 G HN 0.575 nan 8.290 nan 0.000 0.522 119 C N 2.386 121.666 119.300 -0.034 0.000 2.358 119 C HA 0.432 4.945 4.460 0.088 0.000 0.354 119 C C 1.572 176.534 174.990 -0.046 0.000 1.183 119 C CA -0.760 58.230 59.018 -0.046 0.000 2.150 119 C CB 1.769 29.469 27.740 -0.067 0.000 2.361 119 C HN 0.945 nan 8.230 nan 0.000 0.535 120 N N -0.019 118.642 118.700 -0.065 0.000 2.564 120 N HA 0.063 4.855 4.740 0.088 0.000 0.202 120 N C -0.522 174.984 175.510 -0.006 0.000 1.052 120 N CA 0.614 53.640 53.050 -0.039 0.000 0.872 120 N CB 0.520 38.951 38.487 -0.094 0.000 1.303 120 N HN 0.815 nan 8.380 nan 0.000 0.440 121 D N -0.489 119.901 120.400 -0.015 0.000 2.596 121 D HA 0.436 5.129 4.640 0.088 0.000 0.262 121 D C -1.183 175.117 176.300 -0.001 0.000 1.210 121 D CA -0.297 53.709 54.000 0.011 0.000 0.873 121 D CB 2.220 43.040 40.800 0.034 0.000 1.408 121 D HN 0.321 nan 8.370 nan 0.000 0.441 122 C N -0.005 119.302 119.300 0.011 0.000 3.288 122 C HA 1.048 5.561 4.460 0.088 0.000 0.318 122 C C -1.246 173.754 174.990 0.017 0.000 1.356 122 C CA -0.830 58.179 59.018 -0.015 0.000 1.359 122 C CB 0.812 28.495 27.740 -0.095 0.000 1.688 122 C HN 0.731 nan 8.230 nan 0.000 0.467 123 A N 0.861 123.690 122.820 0.016 0.000 2.429 123 A HA 0.740 5.113 4.320 0.088 0.000 0.289 123 A C -1.236 176.428 177.584 0.133 0.000 1.043 123 A CA -0.197 51.906 52.037 0.110 0.000 0.722 123 A CB 0.603 19.688 19.000 0.142 0.000 1.243 123 A HN 0.847 nan 8.150 nan 0.000 0.415 124 F N 2.214 122.259 119.950 0.158 0.000 2.412 124 F HA 0.361 4.942 4.527 0.090 0.000 0.348 124 F C 0.865 176.741 175.800 0.127 0.000 1.102 124 F CA 0.081 58.102 58.000 0.036 0.000 1.196 124 F CB 1.301 40.278 39.000 -0.038 0.000 1.144 124 F HN 0.776 nan 8.300 nan 0.000 0.541 125 D N 1.770 122.383 120.400 0.355 0.000 2.432 125 D HA 0.054 4.747 4.640 0.088 0.000 0.258 125 D C 0.454 176.936 176.300 0.303 0.000 1.146 125 D CA -0.385 53.849 54.000 0.391 0.000 1.015 125 D CB 0.255 41.306 40.800 0.418 0.000 1.107 125 D HN 0.607 nan 8.370 nan 0.000 0.529 126 Y N -0.930 119.552 120.300 0.303 0.000 2.569 126 Y HA -0.088 4.516 4.550 0.090 0.000 0.293 126 Y C 1.453 177.425 175.900 0.119 0.000 1.144 126 Y CA 0.315 58.480 58.100 0.109 0.000 1.321 126 Y CB 0.145 38.529 38.460 -0.126 0.000 0.982 126 Y HN 0.418 nan 8.280 nan 0.000 0.558 127 E N -0.721 119.608 120.200 0.215 0.000 2.479 127 E HA 0.079 4.482 4.350 0.088 0.000 0.193 127 E C 1.551 178.121 176.600 -0.050 0.000 1.049 127 E CA 0.410 56.871 56.400 0.103 0.000 0.870 127 E CB 0.361 30.125 29.700 0.107 0.000 0.944 127 E HN 0.554 nan 8.360 nan 0.000 0.492 128 G N 1.730 110.320 108.800 -0.349 0.000 2.175 128 G HA2 -0.215 3.797 3.960 0.088 0.000 0.244 128 G HA3 -0.215 3.797 3.960 0.088 0.000 0.244 128 G C -0.025 174.709 174.900 -0.278 0.000 0.982 128 G CA -0.310 44.373 45.100 -0.695 0.000 0.641 128 G HN 0.148 nan 8.290 nan 0.000 0.527 129 N N 0.162 118.775 118.700 -0.145 0.000 2.514 129 N HA 0.458 5.251 4.740 0.088 0.000 0.277 129 N C -0.401 174.965 175.510 -0.240 0.000 1.126 129 N CA -0.223 52.691 53.050 -0.225 0.000 0.978 129 N CB 1.834 40.138 38.487 -0.306 0.000 1.106 129 N HN 0.259 nan 8.380 nan 0.000 0.461 130 L N 3.441 124.415 121.223 -0.414 0.000 2.262 130 L HA 0.405 4.798 4.340 0.088 0.000 0.288 130 L C -1.286 175.297 176.870 -0.478 0.000 1.035 130 L CA -0.645 53.877 54.840 -0.529 0.000 0.820 130 L CB 0.174 41.818 42.059 -0.693 0.000 1.204 130 L HN 0.419 nan 8.230 nan 0.000 0.424 131 W N 6.828 128.027 121.300 -0.167 0.000 2.331 131 W HA 0.598 5.310 4.660 0.087 0.000 0.306 131 W C -0.360 176.093 176.519 -0.110 0.000 1.162 131 W CA -0.266 57.010 57.345 -0.115 0.000 1.232 131 W CB 0.525 29.912 29.460 -0.122 0.000 1.235 131 W HN 0.291 nan 8.180 nan 0.000 0.479 132 I N 3.005 123.633 120.570 0.097 0.000 2.569 132 I HA 0.450 4.673 4.170 0.088 0.000 0.296 132 I C 0.237 176.391 176.117 0.062 0.000 1.028 132 I CA -1.178 60.154 61.300 0.053 0.000 1.082 132 I CB 2.066 40.083 38.000 0.029 0.000 1.264 132 I HN 0.292 nan 8.210 nan 0.000 0.429 133 T N 1.562 116.114 114.554 -0.002 0.000 2.829 133 T HA 0.775 5.178 4.350 0.088 0.000 0.282 133 T C -0.242 174.430 174.700 -0.047 0.000 0.990 133 T CA -0.771 61.286 62.100 -0.071 0.000 1.028 133 T CB 1.775 70.558 68.868 -0.142 0.000 0.951 133 T HN 0.746 nan 8.240 nan 0.000 0.460 134 A N 4.436 127.230 122.820 -0.044 0.000 2.893 134 A HA 0.584 4.957 4.320 0.088 0.000 0.333 134 A C -1.841 175.663 177.584 -0.133 0.000 1.152 134 A CA -1.494 50.540 52.037 -0.006 0.000 0.782 134 A CB 0.887 20.048 19.000 0.268 0.000 1.108 134 A HN 0.675 nan 8.150 nan 0.000 0.469 135 P HA 0.067 nan 4.420 nan 0.000 0.231 135 P C 0.779 177.847 177.300 -0.387 0.000 1.168 135 P CA 0.980 63.722 63.100 -0.596 0.000 0.779 135 P CB 0.354 31.166 31.700 -1.480 0.000 0.844 136 A N 0.296 123.015 122.820 -0.169 0.000 2.246 136 A HA 0.594 4.966 4.320 0.088 0.000 0.291 136 A C 1.031 178.709 177.584 0.156 0.000 1.103 136 A CA -0.038 51.987 52.037 -0.019 0.000 0.844 136 A CB -0.210 18.822 19.000 0.053 0.000 1.136 136 A HN 0.183 nan 8.150 nan 0.000 0.500 137 G N -0.953 107.967 108.800 0.201 0.000 2.546 137 G HA2 0.445 4.457 3.960 0.088 0.000 0.239 137 G HA3 0.445 4.457 3.960 0.088 0.000 0.239 137 G C -0.218 174.719 174.900 0.062 0.000 1.476 137 G CA -0.552 44.646 45.100 0.164 0.000 1.064 137 G HN 0.807 nan 8.290 nan 0.000 0.561 138 E N -0.375 119.825 120.200 -0.001 0.000 2.442 138 E HA 0.231 4.634 4.350 0.088 0.000 0.262 138 E C 0.781 177.377 176.600 -0.006 0.000 1.004 138 E CA -0.305 56.091 56.400 -0.008 0.000 0.928 138 E CB 1.141 30.818 29.700 -0.039 0.000 0.937 138 E HN 0.396 nan 8.360 nan 0.000 0.446 139 V N 0.296 120.197 119.914 -0.022 0.000 3.237 139 V HA 0.287 4.460 4.120 0.088 0.000 0.305 139 V C 0.552 176.594 176.094 -0.087 0.000 1.096 139 V CA -0.564 61.715 62.300 -0.034 0.000 1.130 139 V CB 0.451 32.239 31.823 -0.059 0.000 1.048 139 V HN 0.761 nan 8.190 nan 0.000 0.484 140 A N 3.332 126.077 122.820 -0.124 0.000 2.547 140 A HA 0.326 4.699 4.320 0.088 0.000 0.233 140 A C -0.478 176.882 177.584 -0.374 0.000 1.067 140 A CA -0.031 51.805 52.037 -0.336 0.000 0.763 140 A CB -0.642 18.133 19.000 -0.375 0.000 1.007 140 A HN 0.970 nan 8.150 nan 0.000 0.506 141 P HA 0.091 nan 4.420 nan 0.000 0.245 141 P C 0.511 177.607 177.300 -0.340 0.000 1.212 141 P CA 0.911 63.523 63.100 -0.813 0.000 0.774 141 P CB -0.239 31.143 31.700 -0.530 0.000 0.999 142 A N 0.786 123.491 122.820 -0.191 0.000 2.520 142 A HA 0.020 4.393 4.320 0.088 0.000 0.235 142 A C 0.003 177.575 177.584 -0.020 0.000 1.065 142 A CA 0.051 52.039 52.037 -0.082 0.000 0.764 142 A CB -0.655 18.304 19.000 -0.068 0.000 1.002 142 A HN 0.059 nan 8.150 nan 0.000 0.502 143 D N -0.085 120.325 120.400 0.016 0.000 2.488 143 D HA 0.152 4.844 4.640 0.088 0.000 0.238 143 D C -0.068 176.291 176.300 0.099 0.000 1.138 143 D CA 0.980 55.024 54.000 0.073 0.000 0.873 143 D CB 0.114 40.944 40.800 0.051 0.000 1.183 143 D HN 0.447 nan 8.370 nan 0.000 0.458 144 Y N 2.898 123.221 120.300 0.038 0.000 2.544 144 Y HA 0.216 4.821 4.550 0.090 0.000 0.330 144 Y C 0.226 176.171 175.900 0.075 0.000 1.136 144 Y CA 0.148 58.280 58.100 0.053 0.000 1.417 144 Y CB 0.228 38.725 38.460 0.062 0.000 1.229 144 Y HN 0.349 nan 8.280 nan 0.000 0.532 145 T N 5.303 119.518 114.554 -0.565 0.000 2.900 145 T HA 0.710 5.112 4.350 0.088 0.000 0.303 145 T C -1.208 173.276 174.700 -0.360 0.000 1.142 145 T CA -1.349 60.541 62.100 -0.350 0.000 1.007 145 T CB 2.006 70.819 68.868 -0.092 0.000 1.156 145 T HN 0.837 nan 8.240 nan 0.000 0.490 146 R N -0.297 120.169 120.500 -0.056 0.000 2.651 146 R HA 0.617 5.010 4.340 0.088 0.000 0.278 146 R C -0.185 176.044 176.300 -0.118 0.000 1.010 146 R CA -0.811 55.269 56.100 -0.034 0.000 0.896 146 R CB 1.427 31.759 30.300 0.055 0.000 1.211 146 R HN 0.710 nan 8.270 nan 0.000 0.456 147 S N 2.652 118.019 115.700 -0.554 0.000 2.967 147 S HA 0.018 4.541 4.470 0.088 0.000 0.254 147 S C 1.060 175.587 174.600 -0.121 0.000 1.089 147 S CA -0.417 57.308 58.200 -0.792 0.000 1.183 147 S CB -0.107 62.460 63.200 -1.054 0.000 0.848 147 S HN 0.590 nan 8.310 nan 0.000 0.477 148 M N 0.933 120.556 119.600 0.039 0.000 2.319 148 M HA 0.011 4.544 4.480 0.088 0.000 0.265 148 M C 1.948 178.239 176.300 -0.015 0.000 1.068 148 M CA 1.512 56.810 55.300 -0.004 0.000 1.118 148 M CB -0.857 31.674 32.600 -0.115 0.000 1.395 148 M HN 0.574 nan 8.290 nan 0.000 0.435 149 Q N -1.126 118.674 119.800 -0.001 0.000 2.511 149 Q HA 0.083 4.476 4.340 0.088 0.000 0.236 149 Q C 0.028 176.049 176.000 0.035 0.000 0.893 149 Q CA 0.182 55.999 55.803 0.023 0.000 0.947 149 Q CB 0.825 29.590 28.738 0.044 0.000 1.110 149 Q HN 0.242 nan 8.270 nan 0.000 0.591 150 E N 1.419 121.651 120.200 0.054 0.000 2.214 150 E HA 0.224 4.627 4.350 0.088 0.000 0.274 150 E C -0.751 175.850 176.600 0.002 0.000 0.977 150 E CA -0.325 56.142 56.400 0.111 0.000 0.827 150 E CB 1.148 31.032 29.700 0.308 0.000 1.130 150 E HN 0.028 nan 8.360 nan 0.000 0.394 151 K N 2.335 122.764 120.400 0.049 0.000 2.278 151 K HA 0.133 4.506 4.320 0.088 0.000 0.237 151 K C 0.045 176.685 176.600 0.067 0.000 1.229 151 K CA -0.069 56.213 56.287 -0.009 0.000 1.155 151 K CB -0.537 31.946 32.500 -0.028 0.000 1.590 151 K HN 0.376 nan 8.250 nan 0.000 0.290 152 F N -2.103 117.847 119.950 -0.000 0.000 2.735 152 F HA 0.355 4.941 4.527 0.098 0.000 0.308 152 F C 0.582 176.376 175.800 -0.010 0.000 1.112 152 F CA -1.202 56.789 58.000 -0.015 0.000 1.235 152 F CB 0.062 39.049 39.000 -0.022 0.000 1.027 152 F HN 0.024 nan 8.300 nan 0.000 0.528 153 G N 0.880 109.610 108.800 -0.117 0.000 2.432 153 G HA2 0.478 4.490 3.960 0.088 0.000 0.257 153 G HA3 0.478 4.490 3.960 0.088 0.000 0.257 153 G C -0.630 174.290 174.900 0.033 0.000 1.238 153 G CA -0.189 44.855 45.100 -0.093 0.000 0.838 153 G HN 0.303 nan 8.290 nan 0.000 0.547 154 S N -0.013 115.675 115.700 -0.019 0.000 2.715 154 S HA 0.712 5.234 4.470 0.088 0.000 0.307 154 S C -0.651 173.845 174.600 -0.174 0.000 1.119 154 S CA -0.622 57.521 58.200 -0.095 0.000 0.937 154 S CB 1.465 64.519 63.200 -0.242 0.000 1.150 154 S HN 0.420 nan 8.310 nan 0.000 0.521 155 I N 1.566 121.968 120.570 -0.280 0.000 2.498 155 I HA 0.473 4.695 4.170 0.088 0.000 0.290 155 I C -1.342 174.572 176.117 -0.338 0.000 1.032 155 I CA -0.550 60.621 61.300 -0.215 0.000 1.073 155 I CB 1.170 39.070 38.000 -0.166 0.000 1.251 155 I HN 0.638 nan 8.210 nan 0.000 0.426 156 Y N 3.383 123.659 120.300 -0.039 0.000 2.598 156 Y HA 0.576 5.180 4.550 0.090 0.000 0.340 156 Y C 0.000 175.828 175.900 -0.120 0.000 1.038 156 Y CA -0.627 57.437 58.100 -0.060 0.000 1.100 156 Y CB 2.171 40.598 38.460 -0.056 0.000 1.281 156 Y HN 0.572 nan 8.280 nan 0.000 0.488 157 C N 3.007 122.285 119.300 -0.036 0.000 2.478 157 C HA 0.482 4.995 4.460 0.088 0.000 0.334 157 C C -1.257 173.593 174.990 -0.233 0.000 1.106 157 C CA -0.909 57.859 59.018 -0.418 0.000 1.363 157 C CB -1.477 25.741 27.740 -0.870 0.000 1.941 157 C HN 0.667 nan 8.230 nan 0.000 0.436 158 F N 7.007 126.748 119.950 -0.349 0.000 2.368 158 F HA 0.440 5.019 4.527 0.087 0.000 0.362 158 F C 1.029 176.670 175.800 -0.265 0.000 1.137 158 F CA -0.126 57.733 58.000 -0.235 0.000 1.161 158 F CB 0.692 39.586 39.000 -0.177 0.000 1.265 158 F HN 0.732 nan 8.300 nan 0.000 0.530 159 T N 0.763 114.941 114.554 -0.625 0.000 2.788 159 T HA 0.139 4.542 4.350 0.088 0.000 0.287 159 T C 1.554 175.895 174.700 -0.599 0.000 1.007 159 T CA 0.057 61.836 62.100 -0.534 0.000 1.005 159 T CB 0.959 69.615 68.868 -0.354 0.000 1.012 159 T HN 0.647 nan 8.240 nan 0.000 0.530 160 T N -1.098 113.245 114.554 -0.352 0.000 2.803 160 T HA -0.154 4.249 4.350 0.088 0.000 0.269 160 T C 1.129 175.697 174.700 -0.220 0.000 1.052 160 T CA 1.311 63.264 62.100 -0.245 0.000 1.136 160 T CB -0.624 68.160 68.868 -0.141 0.000 0.864 160 T HN 0.843 nan 8.240 nan 0.000 0.467 161 D N 1.134 121.401 120.400 -0.221 0.000 2.370 161 D HA 0.235 4.927 4.640 0.088 0.000 0.230 161 D C 1.406 177.600 176.300 -0.176 0.000 1.143 161 D CA 0.254 54.162 54.000 -0.153 0.000 0.834 161 D CB -0.788 39.949 40.800 -0.106 0.000 0.944 161 D HN 0.595 nan 8.370 nan 0.000 0.504 162 G N 0.787 109.384 108.800 -0.338 0.000 2.179 162 G HA2 -0.272 3.741 3.960 0.088 0.000 0.257 162 G HA3 -0.272 3.741 3.960 0.088 0.000 0.257 162 G C -0.100 174.726 174.900 -0.123 0.000 1.010 162 G CA -0.129 44.789 45.100 -0.304 0.000 0.736 162 G HN 0.370 nan 8.290 nan 0.000 0.513 163 Q N -0.888 118.785 119.800 -0.210 0.000 2.257 163 Q HA 0.600 4.993 4.340 0.088 0.000 0.255 163 Q C 0.192 176.222 176.000 0.051 0.000 0.920 163 Q CA -0.773 55.004 55.803 -0.044 0.000 0.927 163 Q CB 1.529 30.223 28.738 -0.073 0.000 1.229 163 Q HN 0.339 nan 8.270 nan 0.000 0.433 164 M N 4.269 123.968 119.600 0.165 0.000 2.365 164 M HA 0.341 4.873 4.480 0.088 0.000 0.350 164 M C -1.359 175.037 176.300 0.159 0.000 1.274 164 M CA 0.005 55.423 55.300 0.197 0.000 1.252 164 M CB -0.216 32.441 32.600 0.096 0.000 1.297 164 M HN 0.493 nan 8.290 nan 0.000 0.438 165 I N 3.159 123.803 120.570 0.123 0.000 2.321 165 I HA 0.264 4.487 4.170 0.088 0.000 0.291 165 I C 0.151 176.335 176.117 0.113 0.000 0.998 165 I CA -0.596 60.757 61.300 0.088 0.000 1.227 165 I CB 1.432 39.420 38.000 -0.019 0.000 1.368 165 I HN 0.555 nan 8.210 nan 0.000 0.466 166 Q N 5.331 125.164 119.800 0.054 0.000 2.296 166 Q HA 0.150 4.542 4.340 0.088 0.000 0.263 166 Q C 0.651 176.551 176.000 -0.167 0.000 1.026 166 Q CA -0.347 55.307 55.803 -0.248 0.000 0.912 166 Q CB 1.204 29.758 28.738 -0.305 0.000 1.198 166 Q HN 0.758 nan 8.270 nan 0.000 0.407 167 V N 0.183 119.992 119.914 -0.176 0.000 3.471 167 V HA 0.314 4.486 4.120 0.088 0.000 0.258 167 V C 0.219 176.244 176.094 -0.115 0.000 1.192 167 V CA 0.414 62.650 62.300 -0.107 0.000 1.116 167 V CB 0.386 32.184 31.823 -0.041 0.000 0.792 167 V HN 0.677 nan 8.190 nan 0.000 0.459 168 D N -0.765 119.558 120.400 -0.129 0.000 2.694 168 D HA 0.551 5.244 4.640 0.088 0.000 0.260 168 D C -0.618 175.664 176.300 -0.030 0.000 1.250 168 D CA 0.654 54.633 54.000 -0.035 0.000 0.763 168 D CB 2.239 43.098 40.800 0.099 0.000 1.311 168 D HN 0.456 nan 8.370 nan 0.000 0.420 169 T N -1.775 112.775 114.554 -0.006 0.000 2.654 169 T HA 0.716 5.119 4.350 0.088 0.000 0.289 169 T C -0.037 174.610 174.700 -0.089 0.000 1.062 169 T CA 0.088 62.182 62.100 -0.010 0.000 1.041 169 T CB 1.001 69.841 68.868 -0.046 0.000 1.417 169 T HN 1.415 nan 8.240 nan 0.000 0.510 170 A N -0.222 122.555 122.820 -0.070 0.000 2.846 170 A HA -0.032 4.341 4.320 0.088 0.000 0.287 170 A C -0.156 177.254 177.584 -0.291 0.000 1.469 170 A CA 0.305 52.252 52.037 -0.150 0.000 0.757 170 A CB -2.775 16.110 19.000 -0.192 0.000 1.033 170 A HN 0.776 nan 8.150 nan 0.000 0.516 171 F N -0.730 119.124 119.950 -0.160 0.000 2.422 171 F HA 0.500 5.076 4.527 0.082 0.000 0.333 171 F C 0.970 176.685 175.800 -0.141 0.000 1.095 171 F CA -0.122 57.771 58.000 -0.178 0.000 1.038 171 F CB 1.476 40.360 39.000 -0.194 0.000 1.156 171 F HN 0.366 nan 8.300 nan 0.000 0.483 172 Q N 4.193 124.073 119.800 0.133 0.000 2.566 172 Q HA 0.213 4.606 4.340 0.088 0.000 0.221 172 Q C -1.029 175.081 176.000 0.185 0.000 1.195 172 Q CA -0.434 55.417 55.803 0.081 0.000 0.967 172 Q CB -0.207 28.581 28.738 0.083 0.000 1.337 172 Q HN 0.692 nan 8.270 nan 0.000 0.553 173 F N 3.151 123.047 119.950 -0.089 0.000 2.659 173 F HA -0.165 4.407 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 -0.397 57.547 58.000 -0.094 0.000 1.195 173 F CB -0.218 38.725 39.000 -0.095 0.000 1.616 173 F HN 0.445 nan 8.300 nan 0.000 0.801 174 P HA 0.091 nan 4.420 nan 0.000 0.271 174 P C -0.303 176.861 177.300 -0.227 0.000 1.216 174 P CA 0.238 63.188 63.100 -0.250 0.000 0.771 174 P CB 1.531 32.961 31.700 -0.449 0.000 0.864 175 N N 2.024 120.685 118.700 -0.066 0.000 2.927 175 N HA 0.150 4.943 4.740 0.088 0.000 0.156 175 N C 0.577 176.089 175.510 0.003 0.000 1.474 175 N CA 0.184 53.246 53.050 0.020 0.000 1.124 175 N CB -0.250 38.361 38.487 0.207 0.000 1.132 175 N HN 0.418 nan 8.380 nan 0.000 0.444 176 G N 1.064 109.888 108.800 0.040 0.000 2.544 176 G HA2 0.432 4.445 3.960 0.088 0.000 0.242 176 G HA3 0.432 4.445 3.960 0.088 0.000 0.242 176 G C -0.478 174.406 174.900 -0.026 0.000 1.247 176 G CA -0.050 45.066 45.100 0.025 0.000 0.840 176 G HN 0.462 nan 8.290 nan 0.000 0.578 177 I N 0.286 120.841 120.570 -0.023 0.000 2.775 177 I HA 0.667 4.890 4.170 0.088 0.000 0.295 177 I C -0.613 175.479 176.117 -0.041 0.000 1.287 177 I CA -0.790 60.478 61.300 -0.053 0.000 1.029 177 I CB 1.983 39.964 38.000 -0.032 0.000 1.282 177 I HN 0.814 nan 8.210 nan 0.000 0.426 178 A N 5.909 128.672 122.820 -0.095 0.000 2.587 178 A HA 0.830 5.202 4.320 0.088 0.000 0.293 178 A C -1.940 175.622 177.584 -0.037 0.000 1.087 178 A CA -0.537 51.480 52.037 -0.034 0.000 0.692 178 A CB 2.027 20.913 19.000 -0.191 0.000 1.291 178 A HN 0.408 nan 8.150 nan 0.000 0.407 179 V N 1.199 121.134 119.914 0.036 0.000 2.448 179 V HA 0.599 4.772 4.120 0.088 0.000 0.295 179 V C 0.140 175.996 176.094 -0.396 0.000 1.025 179 V CA -0.574 61.564 62.300 -0.270 0.000 0.859 179 V CB 1.507 33.103 31.823 -0.378 0.000 0.988 179 V HN 0.956 nan 8.190 nan 0.000 0.431 180 R N 3.753 123.865 120.500 -0.648 0.000 2.312 180 R HA 0.459 4.852 4.340 0.088 0.000 0.311 180 R C -0.538 175.262 176.300 -0.833 0.000 1.004 180 R CA -0.203 55.355 56.100 -0.904 0.000 0.902 180 R CB 0.568 30.332 30.300 -0.894 0.000 1.073 180 R HN 0.820 nan 8.270 nan 0.000 0.457 181 H N 3.966 122.824 119.070 -0.354 0.000 2.573 181 H HA 0.318 4.928 4.556 0.089 0.000 0.351 181 H C 0.111 175.558 175.328 0.198 0.000 1.163 181 H CA -0.894 55.120 56.048 -0.056 0.000 1.205 181 H CB 1.503 31.135 29.762 -0.218 0.000 1.605 181 H HN 0.354 nan 8.280 nan 0.000 0.525 182 M N 1.255 121.061 119.600 0.344 0.000 2.163 182 M HA 0.004 4.537 4.480 0.088 0.000 0.305 182 M C 1.354 177.734 176.300 0.133 0.000 1.166 182 M CA -0.260 55.104 55.300 0.106 0.000 1.132 182 M CB 0.263 32.821 32.600 -0.069 0.000 1.413 182 M HN 0.543 nan 8.290 nan 0.000 0.478 183 N N 1.587 120.330 118.700 0.071 0.000 2.272 183 N HA -0.159 4.633 4.740 0.088 0.000 0.185 183 N C 0.691 176.253 175.510 0.087 0.000 1.014 183 N CA 1.247 54.345 53.050 0.079 0.000 0.870 183 N CB -0.336 38.180 38.487 0.049 0.000 0.975 183 N HN 0.576 nan 8.380 nan 0.000 0.433 184 D N -1.085 119.358 120.400 0.073 0.000 2.336 184 D HA 0.110 4.802 4.640 0.088 0.000 0.229 184 D C 1.185 177.549 176.300 0.107 0.000 1.061 184 D CA 0.518 54.559 54.000 0.069 0.000 0.875 184 D CB -0.373 40.450 40.800 0.037 0.000 0.904 184 D HN 0.229 nan 8.370 nan 0.000 0.525 185 G N 0.640 109.552 108.800 0.186 0.000 2.175 185 G HA2 -0.334 3.679 3.960 0.088 0.000 0.244 185 G HA3 -0.334 3.679 3.960 0.088 0.000 0.244 185 G C 0.315 175.432 174.900 0.362 0.000 0.982 185 G CA -0.004 45.288 45.100 0.320 0.000 0.641 185 G HN 0.610 nan 8.290 nan 0.000 0.527 186 R N 1.362 122.013 120.500 0.251 0.000 2.401 186 R HA 0.426 4.819 4.340 0.088 0.000 0.299 186 R C -2.479 173.993 176.300 0.287 0.000 1.064 186 R CA -1.419 54.819 56.100 0.230 0.000 1.000 186 R CB 0.512 30.883 30.300 0.118 0.000 0.973 186 R HN 0.074 nan 8.270 nan 0.000 0.438 187 P HA 0.036 nan 4.420 nan 0.000 0.276 187 P C -1.174 176.146 177.300 0.033 0.000 1.243 187 P CA 0.212 63.299 63.100 -0.021 0.000 0.768 187 P CB 0.307 32.012 31.700 0.009 0.000 0.856 188 Y N 1.714 121.866 120.300 -0.246 0.000 2.476 188 Y HA 0.424 5.028 4.550 0.090 0.000 0.261 188 Y C -0.093 175.686 175.900 -0.202 0.000 1.077 188 Y CA -0.183 57.816 58.100 -0.169 0.000 1.240 188 Y CB 0.471 38.872 38.460 -0.097 0.000 1.317 188 Y HN 0.253 nan 8.280 nan 0.000 0.540 189 Q N 1.513 120.895 119.800 -0.698 0.000 2.315 189 Q HA 0.514 4.907 4.340 0.088 0.000 0.273 189 Q C -2.426 173.226 176.000 -0.581 0.000 1.053 189 Q CA -1.100 54.332 55.803 -0.619 0.000 0.817 189 Q CB 2.735 31.005 28.738 -0.781 0.000 1.326 189 Q HN 0.390 nan 8.270 nan 0.000 0.423 190 L N 4.508 125.454 121.223 -0.462 0.000 2.322 190 L HA 0.577 4.969 4.340 0.088 0.000 0.281 190 L C -1.488 175.202 176.870 -0.301 0.000 1.014 190 L CA -0.472 54.094 54.840 -0.456 0.000 0.815 190 L CB 1.450 43.170 42.059 -0.565 0.000 1.247 190 L HN 0.580 nan 8.230 nan 0.000 0.421 191 I N 6.139 126.516 120.570 -0.322 0.000 2.378 191 I HA 0.465 4.688 4.170 0.088 0.000 0.291 191 I C -0.629 175.375 176.117 -0.189 0.000 0.992 191 I CA -0.634 60.459 61.300 -0.345 0.000 1.154 191 I CB 1.684 39.343 38.000 -0.569 0.000 1.315 191 I HN 0.262 nan 8.210 nan 0.000 0.448 192 V N 5.034 124.897 119.914 -0.086 0.000 2.531 192 V HA 0.625 4.797 4.120 0.088 0.000 0.301 192 V C 0.341 176.437 176.094 0.002 0.000 1.034 192 V CA -0.808 61.445 62.300 -0.078 0.000 0.865 192 V CB 1.799 33.531 31.823 -0.151 0.000 0.995 192 V HN 0.868 nan 8.190 nan 0.000 0.424 193 A N 3.441 126.251 122.820 -0.016 0.000 2.331 193 A HA 0.639 5.012 4.320 0.088 0.000 0.283 193 A C 0.050 177.701 177.584 0.112 0.000 1.142 193 A CA -0.282 51.795 52.037 0.066 0.000 0.812 193 A CB 0.437 19.473 19.000 0.059 0.000 1.074 193 A HN 0.892 nan 8.150 nan 0.000 0.497 194 E N 2.674 123.019 120.200 0.242 0.000 2.256 194 E HA 0.257 4.659 4.350 0.088 0.000 0.243 194 E C 0.440 177.183 176.600 0.238 0.000 0.925 194 E CA -0.292 56.289 56.400 0.301 0.000 0.748 194 E CB 0.402 30.442 29.700 0.568 0.000 1.206 194 E HN 0.771 nan 8.360 nan 0.000 0.428 195 T N 4.177 118.858 114.554 0.212 0.000 2.493 195 T HA -0.173 4.230 4.350 0.088 0.000 0.256 195 T C -0.947 173.798 174.700 0.075 0.000 1.195 195 T CA 1.855 64.034 62.100 0.131 0.000 1.183 195 T CB -1.055 67.849 68.868 0.061 0.000 0.863 195 T HN 0.531 nan 8.240 nan 0.000 0.418 196 P HA -0.106 nan 4.420 nan 0.000 0.218 196 P C 1.523 178.850 177.300 0.044 0.000 1.148 196 P CA 1.823 64.931 63.100 0.014 0.000 0.822 196 P CB -0.533 31.167 31.700 -0.000 0.000 0.784 197 T N -4.126 110.489 114.554 0.102 0.000 3.148 197 T HA 0.075 4.477 4.350 0.088 0.000 0.253 197 T C 0.822 175.577 174.700 0.092 0.000 1.134 197 T CA -0.110 62.058 62.100 0.113 0.000 1.051 197 T CB -0.772 68.211 68.868 0.192 0.000 0.959 197 T HN -0.058 nan 8.240 nan 0.000 0.525 198 K N 0.663 121.110 120.400 0.079 0.000 3.096 198 K HA -0.134 4.239 4.320 0.088 0.000 0.266 198 K C -0.543 176.094 176.600 0.063 0.000 1.043 198 K CA 0.868 57.199 56.287 0.073 0.000 0.758 198 K CB -1.862 30.667 32.500 0.048 0.000 1.260 198 K HN 0.622 nan 8.250 nan 0.000 0.481 199 K N 0.028 120.451 120.400 0.039 0.000 2.385 199 K HA 0.634 5.007 4.320 0.088 0.000 0.248 199 K C -0.067 176.472 176.600 -0.103 0.000 0.955 199 K CA -0.905 55.298 56.287 -0.141 0.000 0.816 199 K CB 1.781 34.095 32.500 -0.310 0.000 1.250 199 K HN -0.035 nan 8.250 nan 0.000 0.434 200 L N 1.980 123.049 121.223 -0.256 0.000 2.349 200 L HA 0.469 4.862 4.340 0.088 0.000 0.278 200 L C -1.294 175.477 176.870 -0.164 0.000 0.996 200 L CA -0.759 54.013 54.840 -0.113 0.000 0.825 200 L CB 0.967 42.956 42.059 -0.117 0.000 1.243 200 L HN 0.509 nan 8.230 nan 0.000 0.412 201 W N 1.913 123.186 121.300 -0.045 0.000 2.512 201 W HA 0.579 5.246 4.660 0.011 0.000 0.335 201 W C 0.370 176.768 176.519 -0.201 0.000 1.088 201 W CA -0.265 57.033 57.345 -0.079 0.000 1.236 201 W CB 2.009 31.476 29.460 0.011 0.000 1.307 201 W HN 0.456 nan 8.180 nan 0.000 0.567 202 S N 1.292 116.979 115.700 -0.021 0.000 2.599 202 S HA 0.820 5.342 4.470 0.088 0.000 0.294 202 S C -1.532 172.904 174.600 -0.274 0.000 1.094 202 S CA -0.772 57.317 58.200 -0.185 0.000 0.931 202 S CB 1.689 64.745 63.200 -0.239 0.000 1.093 202 S HN 0.420 nan 8.310 nan 0.000 0.488 203 Y N -0.696 119.535 120.300 -0.115 0.000 2.597 203 Y HA 0.451 5.055 4.550 0.090 0.000 0.340 203 Y C -0.915 174.893 175.900 -0.154 0.000 1.097 203 Y CA -1.049 56.997 58.100 -0.090 0.000 1.037 203 Y CB 1.609 39.999 38.460 -0.117 0.000 1.305 203 Y HN 0.586 nan 8.280 nan 0.000 0.463 204 D N 2.287 122.740 120.400 0.089 0.000 2.249 204 D HA 0.352 5.045 4.640 0.088 0.000 0.246 204 D C -0.459 175.831 176.300 -0.016 0.000 1.114 204 D CA -0.032 53.981 54.000 0.022 0.000 0.854 204 D CB 1.507 42.347 40.800 0.068 0.000 1.132 204 D HN 0.383 nan 8.370 nan 0.000 0.461 205 I N 3.357 123.871 120.570 -0.093 0.000 2.322 205 I HA 0.022 4.244 4.170 0.088 0.000 0.292 205 I C 1.568 177.695 176.117 0.016 0.000 1.060 205 I CA -0.279 60.957 61.300 -0.106 0.000 1.309 205 I CB 0.829 38.687 38.000 -0.237 0.000 1.415 205 I HN 0.009 nan 8.210 nan 0.000 0.492 206 K N 4.436 124.864 120.400 0.047 0.000 2.323 206 K HA 0.325 4.698 4.320 0.088 0.000 0.197 206 K C 0.671 177.314 176.600 0.071 0.000 1.043 206 K CA 0.083 56.406 56.287 0.059 0.000 0.997 206 K CB 0.732 33.264 32.500 0.054 0.000 0.807 206 K HN 0.849 nan 8.250 nan 0.000 0.497 207 G N 0.792 109.652 108.800 0.101 0.000 2.342 207 G HA2 0.213 4.226 3.960 0.088 0.000 0.297 207 G HA3 0.213 4.226 3.960 0.088 0.000 0.297 207 G C -3.178 171.818 174.900 0.160 0.000 1.313 207 G CA -0.985 44.178 45.100 0.106 0.000 0.830 207 G HN -0.307 nan 8.290 nan 0.000 0.506 208 P HA 0.350 nan 4.420 nan 0.000 0.260 208 P C 0.668 177.961 177.300 -0.012 0.000 1.185 208 P CA 1.841 64.962 63.100 0.036 0.000 0.763 208 P CB 1.079 32.754 31.700 -0.041 0.000 0.776 209 A N 3.070 125.830 122.820 -0.101 0.000 2.847 209 A HA -0.264 4.108 4.320 0.088 0.000 0.263 209 A C 0.035 177.675 177.584 0.094 0.000 1.391 209 A CA 1.134 53.098 52.037 -0.120 0.000 0.866 209 A CB -2.413 16.479 19.000 -0.179 0.000 1.057 209 A HN 0.587 nan 8.150 nan 0.000 0.673 210 K N 0.392 120.920 120.400 0.214 0.000 2.521 210 K HA 0.646 5.019 4.320 0.088 0.000 0.248 210 K C -0.255 176.415 176.600 0.117 0.000 0.978 210 K CA -0.130 56.233 56.287 0.127 0.000 0.947 210 K CB 1.220 33.770 32.500 0.084 0.000 1.165 210 K HN 0.672 nan 8.250 nan 0.000 0.445 211 I N -0.968 119.632 120.570 0.051 0.000 2.569 211 I HA 0.557 4.780 4.170 0.088 0.000 0.296 211 I C -0.637 175.518 176.117 0.064 0.000 1.028 211 I CA -0.819 60.467 61.300 -0.023 0.000 1.082 211 I CB 1.953 39.779 38.000 -0.291 0.000 1.264 211 I HN 0.447 nan 8.210 nan 0.000 0.429 212 E N 2.457 122.737 120.200 0.133 0.000 2.456 212 E HA 0.396 4.798 4.350 0.088 0.000 0.276 212 E C -1.181 175.530 176.600 0.185 0.000 0.981 212 E CA -1.176 55.316 56.400 0.153 0.000 0.814 212 E CB 1.309 31.064 29.700 0.092 0.000 1.382 212 E HN 0.685 nan 8.360 nan 0.000 0.459 213 N N 1.815 120.593 118.700 0.131 0.000 2.642 213 N HA -0.195 4.598 4.740 0.088 0.000 0.269 213 N C -1.029 174.514 175.510 0.055 0.000 1.073 213 N CA 0.766 53.870 53.050 0.090 0.000 0.748 213 N CB -0.971 37.561 38.487 0.074 0.000 0.894 213 N HN 0.393 nan 8.380 nan 0.000 0.548 214 K N 1.231 121.644 120.400 0.022 0.000 2.451 214 K HA 0.127 4.499 4.320 0.088 0.000 0.280 214 K C -0.237 176.372 176.600 0.015 0.000 1.020 214 K CA 0.361 56.534 56.287 -0.191 0.000 1.008 214 K CB 0.478 32.878 32.500 -0.167 0.000 0.917 214 K HN 0.202 nan 8.250 nan 0.000 0.478 215 K N 2.414 122.845 120.400 0.051 0.000 2.502 215 K HA 0.247 4.620 4.320 0.088 0.000 0.257 215 K C -1.302 175.286 176.600 -0.019 0.000 0.938 215 K CA -1.009 55.325 56.287 0.078 0.000 0.819 215 K CB 2.277 34.804 32.500 0.045 0.000 1.333 215 K HN 0.190 nan 8.250 nan 0.000 0.434 216 V N 2.824 122.556 119.914 -0.304 0.000 2.352 216 V HA -0.003 4.169 4.120 0.088 0.000 0.253 216 V C 0.517 176.389 176.094 -0.370 0.000 1.083 216 V CA -0.005 61.859 62.300 -0.726 0.000 0.993 216 V CB -0.329 31.038 31.823 -0.759 0.000 1.111 216 V HN 0.814 nan 8.190 nan 0.000 0.490 217 W N 4.899 125.923 121.300 -0.460 0.000 2.407 217 W HA 0.254 4.961 4.660 0.078 0.000 0.305 217 W C 1.165 177.463 176.519 -0.369 0.000 1.196 217 W CA 1.250 58.399 57.345 -0.326 0.000 1.311 217 W CB 0.207 29.511 29.460 -0.261 0.000 1.135 217 W HN 0.557 nan 8.180 nan 0.000 0.514 218 G N -1.192 107.375 108.800 -0.388 0.000 2.642 218 G HA2 0.415 4.428 3.960 0.088 0.000 0.293 218 G HA3 0.415 4.428 3.960 0.088 0.000 0.293 218 G C -2.026 172.554 174.900 -0.533 0.000 1.341 218 G CA -0.759 44.021 45.100 -0.534 0.000 0.916 218 G HN 0.058 nan 8.290 nan 0.000 0.474 219 H N 0.963 120.056 119.070 0.038 0.000 2.505 219 H HA 0.316 4.915 4.556 0.072 0.000 0.338 219 H C -0.355 175.090 175.328 0.195 0.000 1.057 219 H CA -0.478 55.603 56.048 0.056 0.000 1.202 219 H CB 2.092 31.853 29.762 -0.002 0.000 1.466 219 H HN 0.151 nan 8.280 nan 0.000 0.499 220 I N 5.332 126.048 120.570 0.244 0.000 2.371 220 I HA 0.160 4.383 4.170 0.088 0.000 0.290 220 I C -1.984 174.231 176.117 0.165 0.000 1.028 220 I CA -2.421 59.025 61.300 0.243 0.000 1.345 220 I CB 0.715 38.838 38.000 0.206 0.000 1.407 220 I HN 0.251 nan 8.210 nan 0.000 0.501 221 P HA 0.350 nan 4.420 nan 0.000 0.269 221 P C 0.020 177.418 177.300 0.163 0.000 1.215 221 P CA 0.298 63.451 63.100 0.089 0.000 0.780 221 P CB 0.619 32.327 31.700 0.013 0.000 0.898 222 G N 0.686 109.561 108.800 0.124 0.000 2.692 222 G HA2 -0.017 3.996 3.960 0.088 0.000 0.686 222 G HA3 -0.017 3.996 3.960 0.088 0.000 0.686 222 G C 0.266 175.174 174.900 0.013 0.000 1.243 222 G CA -0.113 45.109 45.100 0.202 0.000 0.782 222 G HN 0.659 nan 8.290 nan 0.000 0.625 223 T N -1.793 112.787 114.554 0.044 0.000 3.085 223 T HA 0.329 4.732 4.350 0.088 0.000 0.264 223 T C 0.995 175.669 174.700 -0.042 0.000 1.019 223 T CA 0.818 62.898 62.100 -0.033 0.000 0.910 223 T CB -0.244 68.630 68.868 0.011 0.000 1.059 223 T HN 1.390 nan 8.240 nan 0.000 0.542 224 H N 0.762 119.866 119.070 0.056 0.000 2.745 224 H HA 0.340 4.957 4.556 0.103 0.000 0.373 224 H C -0.444 174.946 175.328 0.104 0.000 1.226 224 H CA -0.266 55.826 56.048 0.072 0.000 1.435 224 H CB 0.523 30.328 29.762 0.072 0.000 1.461 224 H HN 0.063 nan 8.280 nan 0.000 0.616 225 E N 0.769 121.092 120.200 0.204 0.000 2.324 225 E HA 0.328 4.731 4.350 0.088 0.000 0.271 225 E C 0.773 177.591 176.600 0.364 0.000 1.028 225 E CA 0.856 57.363 56.400 0.178 0.000 0.890 225 E CB 1.043 30.856 29.700 0.189 0.000 1.004 225 E HN 0.908 nan 8.360 nan 0.000 0.431 226 G N 1.575 110.490 108.800 0.191 0.000 2.250 226 G HA2 0.322 4.335 3.960 0.088 0.000 0.196 226 G HA3 0.322 4.335 3.960 0.088 0.000 0.196 226 G C 0.070 175.059 174.900 0.149 0.000 1.308 226 G CA 0.021 45.294 45.100 0.289 0.000 1.207 226 G HN 0.984 nan 8.290 nan 0.000 0.505 227 G N -1.363 107.631 108.800 0.323 0.000 2.278 227 G HA2 0.554 4.567 3.960 0.088 0.000 0.265 227 G HA3 0.554 4.567 3.960 0.088 0.000 0.265 227 G C 0.274 175.331 174.900 0.262 0.000 1.329 227 G CA 1.066 46.311 45.100 0.243 0.000 1.017 227 G HN 2.451 nan 8.290 nan 0.000 0.472 228 A N 0.138 123.080 122.820 0.205 0.000 2.545 228 A HA 0.485 4.858 4.320 0.088 0.000 0.253 228 A C 0.768 178.455 177.584 0.171 0.000 1.074 228 A CA 1.670 53.822 52.037 0.193 0.000 0.760 228 A CB 0.168 19.262 19.000 0.156 0.000 1.005 228 A HN 0.805 nan 8.150 nan 0.000 0.506 229 D N 2.170 122.681 120.400 0.184 0.000 3.059 229 D HA 0.320 5.013 4.640 0.088 0.000 0.231 229 D C 1.090 177.476 176.300 0.143 0.000 1.331 229 D CA 0.941 55.038 54.000 0.162 0.000 1.288 229 D CB 0.069 40.982 40.800 0.188 0.000 0.922 229 D HN 0.628 nan 8.370 nan 0.000 0.197 230 G N 0.192 109.084 108.800 0.155 0.000 2.476 230 G HA2 0.576 4.588 3.960 0.088 0.000 0.286 230 G HA3 0.576 4.588 3.960 0.088 0.000 0.286 230 G C 0.001 174.972 174.900 0.118 0.000 1.177 230 G CA -0.193 44.990 45.100 0.138 0.000 0.870 230 G HN 0.473 nan 8.290 nan 0.000 0.528 231 M N -0.416 119.237 119.600 0.087 0.000 2.644 231 M HA 0.764 5.297 4.480 0.088 0.000 0.273 231 M C -2.177 174.139 176.300 0.027 0.000 1.253 231 M CA -1.021 54.298 55.300 0.032 0.000 0.852 231 M CB 2.878 35.443 32.600 -0.058 0.000 1.708 231 M HN 0.358 nan 8.290 nan 0.000 0.471 232 D N 0.230 120.614 120.400 -0.027 0.000 2.706 232 D HA 0.483 5.176 4.640 0.088 0.000 0.227 232 D C -2.059 174.241 176.300 -0.001 0.000 1.233 232 D CA -0.225 53.798 54.000 0.039 0.000 0.768 232 D CB 2.163 43.097 40.800 0.225 0.000 1.490 232 D HN 0.595 nan 8.370 nan 0.000 0.458 233 F N 1.227 121.259 119.950 0.136 0.000 2.377 233 F HA 0.257 4.837 4.527 0.089 0.000 0.328 233 F C 1.226 177.046 175.800 0.034 0.000 1.094 233 F CA -0.440 57.622 58.000 0.103 0.000 1.093 233 F CB 1.016 40.047 39.000 0.053 0.000 1.214 233 F HN 0.188 nan 8.300 nan 0.000 0.518 234 D N 0.053 120.626 120.400 0.288 0.000 2.478 234 D HA 0.102 4.794 4.640 0.088 0.000 0.263 234 D C 0.707 177.045 176.300 0.062 0.000 1.153 234 D CA -0.573 53.445 54.000 0.029 0.000 1.038 234 D CB 0.196 41.222 40.800 0.376 0.000 1.120 234 D HN 0.720 nan 8.370 nan 0.000 0.564 235 E N -0.833 119.365 120.200 -0.004 0.000 2.265 235 E HA -0.212 4.190 4.350 0.088 0.000 0.196 235 E C 0.067 176.713 176.600 0.077 0.000 0.996 235 E CA 1.000 57.415 56.400 0.026 0.000 0.832 235 E CB -0.272 29.429 29.700 0.001 0.000 0.756 235 E HN 0.304 nan 8.360 nan 0.000 0.491 236 D N 0.748 121.226 120.400 0.131 0.000 2.325 236 D HA 0.044 4.737 4.640 0.088 0.000 0.225 236 D C -0.262 176.139 176.300 0.168 0.000 1.096 236 D CA 0.030 54.113 54.000 0.139 0.000 0.844 236 D CB 0.113 41.004 40.800 0.153 0.000 0.925 236 D HN 0.117 nan 8.370 nan 0.000 0.513 237 N N 0.463 119.269 118.700 0.176 0.000 2.818 237 N HA -0.194 4.598 4.740 0.088 0.000 0.250 237 N C -0.817 174.977 175.510 0.473 0.000 1.108 237 N CA 0.388 53.546 53.050 0.180 0.000 0.745 237 N CB -2.082 36.402 38.487 -0.006 0.000 1.104 237 N HN 0.393 nan 8.380 nan 0.000 0.557 238 N N 0.461 119.450 118.700 0.482 0.000 2.499 238 N HA 0.417 5.210 4.740 0.088 0.000 0.281 238 N C -0.185 175.606 175.510 0.467 0.000 1.098 238 N CA -0.514 52.824 53.050 0.479 0.000 0.979 238 N CB 1.161 39.915 38.487 0.445 0.000 1.121 238 N HN 0.129 nan 8.380 nan 0.000 0.466 239 L N 3.482 124.932 121.223 0.379 0.000 2.265 239 L HA 0.418 4.811 4.340 0.088 0.000 0.289 239 L C -1.507 175.457 176.870 0.158 0.000 1.033 239 L CA -0.474 54.392 54.840 0.044 0.000 0.814 239 L CB 0.503 42.471 42.059 -0.152 0.000 1.203 239 L HN 0.414 nan 8.230 nan 0.000 0.423 240 L N 6.308 127.549 121.223 0.030 0.000 2.264 240 L HA 0.542 4.934 4.340 0.088 0.000 0.289 240 L C -0.494 176.417 176.870 0.069 0.000 1.044 240 L CA -0.087 54.758 54.840 0.008 0.000 0.807 240 L CB 1.582 43.548 42.059 -0.155 0.000 1.192 240 L HN 0.303 nan 8.230 nan 0.000 0.425 241 V N 2.493 122.500 119.914 0.156 0.000 2.487 241 V HA 0.666 4.839 4.120 0.088 0.000 0.298 241 V C 0.259 176.459 176.094 0.176 0.000 1.028 241 V CA -1.059 61.347 62.300 0.178 0.000 0.860 241 V CB 1.690 33.682 31.823 0.283 0.000 0.991 241 V HN 0.819 nan 8.190 nan 0.000 0.427 242 A N 3.561 126.485 122.820 0.174 0.000 2.396 242 A HA 0.275 4.648 4.320 0.088 0.000 0.279 242 A C 0.406 178.124 177.584 0.223 0.000 1.165 242 A CA -0.005 52.148 52.037 0.193 0.000 0.824 242 A CB -0.478 18.648 19.000 0.210 0.000 1.100 242 A HN 0.935 nan 8.150 nan 0.000 0.516 243 N N 3.011 121.837 118.700 0.210 0.000 2.767 243 N HA 0.118 4.911 4.740 0.088 0.000 0.238 243 N C -0.596 175.078 175.510 0.274 0.000 1.083 243 N CA -0.544 52.661 53.050 0.258 0.000 0.964 243 N CB 0.160 38.779 38.487 0.220 0.000 1.252 243 N HN 0.757 nan 8.380 nan 0.000 0.512 244 W N 3.802 125.177 121.300 0.125 0.000 2.520 244 W HA 0.106 4.820 4.660 0.089 0.000 0.337 244 W C 1.305 177.893 176.519 0.116 0.000 1.406 244 W CA 1.721 59.118 57.345 0.088 0.000 1.318 244 W CB 0.170 29.676 29.460 0.076 0.000 1.338 244 W HN 0.733 nan 8.180 nan 0.000 0.570 245 G N 2.422 111.103 108.800 -0.199 0.000 2.194 245 G HA2 -0.366 3.647 3.960 0.088 0.000 0.236 245 G HA3 -0.366 3.647 3.960 0.088 0.000 0.236 245 G C 0.998 175.545 174.900 -0.588 0.000 0.987 245 G CA 0.512 45.447 45.100 -0.275 0.000 0.635 245 G HN 1.041 nan 8.290 nan 0.000 0.520 246 S N -0.960 114.407 115.700 -0.556 0.000 2.511 246 S HA 0.474 4.996 4.470 0.088 0.000 0.214 246 S C 1.522 176.030 174.600 -0.153 0.000 0.997 246 S CA 1.257 59.167 58.200 -0.482 0.000 0.908 246 S CB 0.170 63.202 63.200 -0.281 0.000 0.803 246 S HN 1.496 nan 8.310 nan 0.000 0.504 247 S N 0.178 115.738 115.700 -0.235 0.000 3.018 247 S HA -0.146 4.377 4.470 0.088 0.000 0.274 247 S C -0.385 173.881 174.600 -0.556 0.000 1.300 247 S CA 1.181 59.147 58.200 -0.391 0.000 1.179 247 S CB -1.806 61.138 63.200 -0.427 0.000 1.427 247 S HN 0.923 nan 8.310 nan 0.000 0.668 248 H N -1.009 117.921 119.070 -0.233 0.000 2.865 248 H HA 0.739 5.348 4.556 0.088 0.000 0.372 248 H C -0.241 175.032 175.328 -0.092 0.000 1.173 248 H CA -0.586 55.351 56.048 -0.185 0.000 1.147 248 H CB 0.879 30.556 29.762 -0.141 0.000 1.805 248 H HN 0.197 nan 8.280 nan 0.000 0.553 249 I N 2.390 122.994 120.570 0.057 0.000 2.362 249 I HA 0.170 4.393 4.170 0.088 0.000 0.289 249 I C -0.399 175.742 176.117 0.041 0.000 0.994 249 I CA -0.747 60.594 61.300 0.067 0.000 1.158 249 I CB 1.101 39.139 38.000 0.064 0.000 1.315 249 I HN 0.419 nan 8.210 nan 0.000 0.451 250 E N 6.084 126.312 120.200 0.047 0.000 2.301 250 E HA 0.342 4.745 4.350 0.088 0.000 0.275 250 E C -0.735 175.807 176.600 -0.098 0.000 1.030 250 E CA -0.502 55.853 56.400 -0.075 0.000 0.852 250 E CB 2.181 31.821 29.700 -0.099 0.000 1.060 250 E HN 0.181 nan 8.360 nan 0.000 0.401 251 V N 4.033 123.824 119.914 -0.205 0.000 2.378 251 V HA 0.326 4.499 4.120 0.088 0.000 0.288 251 V C -0.488 175.503 176.094 -0.173 0.000 1.016 251 V CA -0.615 61.633 62.300 -0.086 0.000 0.840 251 V CB 0.074 31.915 31.823 0.029 0.000 0.994 251 V HN 0.452 nan 8.190 nan 0.000 0.431 252 F N 2.180 122.197 119.950 0.112 0.000 2.425 252 F HA 0.748 5.327 4.527 0.086 0.000 0.331 252 F C 1.132 177.043 175.800 0.185 0.000 1.085 252 F CA -0.242 57.824 58.000 0.109 0.000 1.028 252 F CB 1.540 40.627 39.000 0.145 0.000 1.177 252 F HN 0.578 nan 8.300 nan 0.000 0.487 253 G N 1.518 110.496 108.800 0.296 0.000 2.580 253 G HA2 0.329 4.342 3.960 0.088 0.000 0.278 253 G HA3 0.329 4.342 3.960 0.088 0.000 0.278 253 G C -2.105 173.012 174.900 0.361 0.000 1.212 253 G CA -1.341 43.920 45.100 0.269 0.000 0.939 253 G HN 0.421 nan 8.290 nan 0.000 0.513 254 P HA -0.053 nan 4.420 nan 0.000 0.218 254 P C 0.735 178.295 177.300 0.434 0.000 1.146 254 P CA 1.104 64.436 63.100 0.388 0.000 0.813 254 P CB 0.284 32.137 31.700 0.255 0.000 0.778 255 D N -1.831 118.711 120.400 0.236 0.000 2.349 255 D HA 0.162 4.855 4.640 0.088 0.000 0.214 255 D C 1.489 177.594 176.300 -0.324 0.000 1.063 255 D CA 0.734 54.792 54.000 0.097 0.000 0.847 255 D CB 0.032 40.859 40.800 0.045 0.000 0.933 255 D HN 0.061 nan 8.370 nan 0.000 0.513 256 G N 0.957 109.375 108.800 -0.637 0.000 2.566 256 G HA2 -0.075 3.937 3.960 0.088 0.000 0.280 256 G HA3 -0.075 3.937 3.960 0.088 0.000 0.280 256 G C 0.799 175.344 174.900 -0.592 0.000 1.225 256 G CA 0.283 44.478 45.100 -1.507 0.000 0.966 256 G HN 0.953 nan 8.290 nan 0.000 0.560 257 G N -2.086 106.372 108.800 -0.570 0.000 2.650 257 G HA2 0.047 4.060 3.960 0.088 0.000 0.264 257 G HA3 0.047 4.060 3.960 0.088 0.000 0.264 257 G C 0.116 175.062 174.900 0.077 0.000 1.263 257 G CA 1.101 46.102 45.100 -0.164 0.000 0.960 257 G HN 1.536 nan 8.290 nan 0.000 0.548 258 Q N 1.691 121.524 119.800 0.056 0.000 2.214 258 Q HA 0.537 4.930 4.340 0.088 0.000 0.251 258 Q C -2.334 173.586 176.000 -0.134 0.000 0.936 258 Q CA -1.636 54.190 55.803 0.038 0.000 0.894 258 Q CB 1.264 29.991 28.738 -0.019 0.000 1.252 258 Q HN 0.307 nan 8.270 nan 0.000 0.448 259 P HA -0.011 nan 4.420 nan 0.000 0.266 259 P C 0.379 177.500 177.300 -0.298 0.000 1.195 259 P CA 0.099 62.777 63.100 -0.703 0.000 0.768 259 P CB 0.726 32.030 31.700 -0.660 0.000 0.838 260 K N 2.016 122.289 120.400 -0.211 0.000 2.243 260 K HA 0.155 4.527 4.320 0.088 0.000 0.201 260 K C 0.918 177.493 176.600 -0.042 0.000 1.051 260 K CA 1.075 57.319 56.287 -0.070 0.000 0.970 260 K CB 0.095 32.602 32.500 0.012 0.000 0.755 260 K HN 0.518 nan 8.250 nan 0.000 0.465 261 M N -0.256 119.312 119.600 -0.053 0.000 2.644 261 M HA 0.309 4.842 4.480 0.088 0.000 0.273 261 M C -1.767 174.512 176.300 -0.036 0.000 1.253 261 M CA -0.603 54.699 55.300 0.003 0.000 0.852 261 M CB 2.087 34.763 32.600 0.125 0.000 1.708 261 M HN -0.199 nan 8.290 nan 0.000 0.471 262 R N 2.093 122.593 120.500 -0.001 0.000 2.795 262 R HA 0.748 5.141 4.340 0.088 0.000 0.275 262 R C -1.483 174.875 176.300 0.096 0.000 0.981 262 R CA -0.826 55.278 56.100 0.007 0.000 0.917 262 R CB 2.314 32.570 30.300 -0.074 0.000 1.202 262 R HN 0.642 nan 8.270 nan 0.000 0.469 263 I N 1.871 122.492 120.570 0.085 0.000 2.389 263 I HA 0.351 4.574 4.170 0.088 0.000 0.288 263 I C -0.037 176.007 176.117 -0.121 0.000 0.999 263 I CA -0.793 60.508 61.300 0.002 0.000 1.129 263 I CB 1.828 39.783 38.000 -0.076 0.000 1.288 263 I HN 0.359 nan 8.210 nan 0.000 0.444 264 R N 5.686 126.050 120.500 -0.227 0.000 2.298 264 R HA 0.452 4.845 4.340 0.088 0.000 0.310 264 R C -1.133 174.727 176.300 -0.734 0.000 1.068 264 R CA -0.119 55.624 56.100 -0.596 0.000 0.957 264 R CB 0.566 30.571 30.300 -0.493 0.000 1.003 264 R HN 0.690 nan 8.270 nan 0.000 0.454 265 C N 6.508 125.161 119.300 -1.079 0.000 2.366 265 C HA 0.422 4.934 4.460 0.088 0.000 0.345 265 C C -1.408 172.588 174.990 -1.657 0.000 1.209 265 C CA -1.374 56.511 59.018 -1.888 0.000 2.050 265 C CB 1.646 28.102 27.740 -2.140 0.000 2.359 265 C HN 0.741 nan 8.230 nan 0.000 0.527 266 P HA 0.140 nan 4.420 nan 0.000 0.258 266 P C -0.766 176.090 177.300 -0.740 0.000 1.559 266 P CA 0.499 63.000 63.100 -0.998 0.000 0.855 266 P CB -0.498 30.722 31.700 -0.800 0.000 1.594 267 F N -3.746 115.828 119.950 -0.627 0.000 2.693 267 F HA 0.484 5.063 4.527 0.086 0.000 0.309 267 F C 1.059 176.608 175.800 -0.419 0.000 1.129 267 F CA -1.219 56.513 58.000 -0.447 0.000 0.948 267 F CB 0.940 39.697 39.000 -0.405 0.000 1.315 267 F HN -0.301 nan 8.300 nan 0.000 0.447 268 E N 0.410 120.543 120.200 -0.113 0.000 2.250 268 E HA 0.100 4.502 4.350 0.088 0.000 0.192 268 E C -0.068 176.339 176.600 -0.321 0.000 0.986 268 E CA 0.563 56.820 56.400 -0.239 0.000 0.849 268 E CB 0.278 29.834 29.700 -0.240 0.000 0.797 268 E HN 0.608 nan 8.360 nan 0.000 0.482 269 K N 2.342 122.550 120.400 -0.320 0.000 2.655 269 K HA 0.260 4.633 4.320 0.088 0.000 0.213 269 K C -2.565 173.829 176.600 -0.342 0.000 1.126 269 K CA -1.814 54.060 56.287 -0.689 0.000 1.076 269 K CB 1.454 33.256 32.500 -1.163 0.000 1.644 269 K HN 0.092 nan 8.250 nan 0.000 0.523 270 P HA -0.025 nan 4.420 nan 0.000 0.271 270 P C 0.133 177.520 177.300 0.146 0.000 1.220 270 P CA 0.284 63.491 63.100 0.178 0.000 0.768 270 P CB 2.029 33.885 31.700 0.260 0.000 0.848 271 S N 3.232 118.980 115.700 0.079 0.000 2.541 271 S HA 0.097 4.619 4.470 0.088 0.000 0.219 271 S C 0.628 175.331 174.600 0.171 0.000 1.025 271 S CA 0.423 58.678 58.200 0.091 0.000 0.917 271 S CB -0.171 62.889 63.200 -0.232 0.000 0.859 271 S HN 0.619 nan 8.310 nan 0.000 0.584 272 N N -1.011 117.802 118.700 0.188 0.000 2.455 272 N HA 0.610 5.402 4.740 0.088 0.000 0.278 272 N C -1.938 173.727 175.510 0.257 0.000 1.291 272 N CA -0.758 52.420 53.050 0.213 0.000 0.780 272 N CB 1.683 40.292 38.487 0.204 0.000 1.520 272 N HN 0.292 nan 8.380 nan 0.000 0.486 273 L N -1.031 120.350 121.223 0.263 0.000 2.469 273 L HA 0.728 5.120 4.340 0.088 0.000 0.256 273 L C -1.323 175.758 176.870 0.352 0.000 1.006 273 L CA -0.735 54.271 54.840 0.278 0.000 0.832 273 L CB 1.933 44.100 42.059 0.180 0.000 1.421 273 L HN 0.678 nan 8.230 nan 0.000 0.410 274 H N -0.087 119.124 119.070 0.235 0.000 3.087 274 H HA 0.630 5.239 4.556 0.087 0.000 0.348 274 H C -1.741 173.792 175.328 0.343 0.000 1.092 274 H CA -0.391 55.859 56.048 0.337 0.000 1.285 274 H CB 1.272 31.290 29.762 0.426 0.000 1.875 274 H HN 0.581 nan 8.280 nan 0.000 0.512 275 F N 2.735 122.709 119.950 0.040 0.000 2.418 275 F HA 0.225 4.804 4.527 0.087 0.000 0.341 275 F C 0.813 176.710 175.800 0.161 0.000 1.120 275 F CA -0.000 58.060 58.000 0.101 0.000 1.232 275 F CB 0.768 39.768 39.000 0.001 0.000 1.175 275 F HN 0.354 nan 8.300 nan 0.000 0.569 276 K N 4.287 124.826 120.400 0.231 0.000 2.234 276 K HA 0.333 4.705 4.320 0.088 0.000 0.282 276 K C -2.621 173.855 176.600 -0.207 0.000 1.039 276 K CA -1.827 54.207 56.287 -0.421 0.000 0.928 276 K CB 0.858 33.171 32.500 -0.312 0.000 1.039 276 K HN 0.165 nan 8.250 nan 0.000 0.470 277 P HA -0.088 nan 4.420 nan 0.000 0.263 277 P C -0.839 176.416 177.300 -0.075 0.000 1.175 277 P CA 0.574 63.613 63.100 -0.101 0.000 0.761 277 P CB 0.543 32.193 31.700 -0.082 0.000 0.794 278 Q N -1.851 117.932 119.800 -0.028 0.000 2.362 278 Q HA -0.179 4.214 4.340 0.088 0.000 0.220 278 Q C 0.419 176.421 176.000 0.002 0.000 0.713 278 Q CA 1.974 57.767 55.803 -0.017 0.000 1.345 278 Q CB -2.731 25.993 28.738 -0.023 0.000 1.570 278 Q HN 0.744 nan 8.270 nan 0.000 0.701 279 T N -4.163 110.409 114.554 0.030 0.000 2.831 279 T HA 0.646 5.049 4.350 0.088 0.000 0.287 279 T C 0.656 175.453 174.700 0.162 0.000 1.070 279 T CA -0.673 61.467 62.100 0.067 0.000 1.010 279 T CB 1.711 70.609 68.868 0.050 0.000 1.264 279 T HN 0.034 nan 8.240 nan 0.000 0.532 280 K N 0.195 120.689 120.400 0.158 0.000 2.374 280 K HA 0.198 4.570 4.320 0.088 0.000 0.196 280 K C 0.071 176.780 176.600 0.181 0.000 1.023 280 K CA -0.079 56.360 56.287 0.252 0.000 1.103 280 K CB 0.244 32.825 32.500 0.135 0.000 0.848 280 K HN 0.551 nan 8.250 nan 0.000 0.528 281 T N 2.244 116.847 114.554 0.080 0.000 2.834 281 T HA 0.215 4.617 4.350 0.088 0.000 0.298 281 T C 0.186 174.754 174.700 -0.221 0.000 0.966 281 T CA 0.165 62.202 62.100 -0.106 0.000 1.141 281 T CB 0.677 69.536 68.868 -0.015 0.000 0.905 281 T HN 0.061 nan 8.240 nan 0.000 0.535 282 I N 3.660 123.836 120.570 -0.657 0.000 2.389 282 I HA 0.356 4.579 4.170 0.088 0.000 0.288 282 I C -0.487 175.357 176.117 -0.455 0.000 0.999 282 I CA -0.749 60.101 61.300 -0.750 0.000 1.129 282 I CB 1.104 38.305 38.000 -1.332 0.000 1.288 282 I HN 0.537 nan 8.210 nan 0.000 0.444 283 F N 5.835 125.719 119.950 -0.110 0.000 2.410 283 F HA 0.433 5.012 4.527 0.087 0.000 0.348 283 F C 0.158 176.085 175.800 0.211 0.000 1.106 283 F CA -0.506 57.535 58.000 0.069 0.000 1.163 283 F CB 1.407 40.424 39.000 0.027 0.000 1.129 283 F HN 0.048 nan 8.300 nan 0.000 0.516 284 V N 2.110 122.285 119.914 0.436 0.000 2.588 284 V HA 0.444 4.617 4.120 0.088 0.000 0.304 284 V C -0.236 176.126 176.094 0.446 0.000 1.042 284 V CA -0.917 61.667 62.300 0.474 0.000 0.877 284 V CB 2.078 34.285 31.823 0.642 0.000 0.996 284 V HN 0.809 nan 8.190 nan 0.000 0.425 285 T N 1.361 116.115 114.554 0.333 0.000 2.867 285 T HA 0.857 5.259 4.350 0.088 0.000 0.282 285 T C -0.643 174.112 174.700 0.091 0.000 1.000 285 T CA -0.696 61.549 62.100 0.242 0.000 1.042 285 T CB 1.836 70.849 68.868 0.241 0.000 0.973 285 T HN 0.863 nan 8.240 nan 0.000 0.465 286 E N 0.271 120.463 120.200 -0.013 0.000 2.383 286 E HA 0.392 4.794 4.350 0.088 0.000 0.275 286 E C -0.656 175.970 176.600 0.044 0.000 0.918 286 E CA -1.073 55.198 56.400 -0.215 0.000 0.764 286 E CB 0.907 30.082 29.700 -0.875 0.000 1.252 286 E HN 0.751 nan 8.360 nan 0.000 0.449 287 H N 0.169 119.237 119.070 -0.003 0.000 2.551 287 H HA 0.146 4.754 4.556 0.086 0.000 0.271 287 H C 1.011 176.331 175.328 -0.014 0.000 0.984 287 H CA 0.214 56.304 56.048 0.070 0.000 1.164 287 H CB 0.770 30.724 29.762 0.320 0.000 1.437 287 H HN 0.735 nan 8.280 nan 0.000 0.550 288 E N 1.744 121.945 120.200 0.001 0.000 2.028 288 E HA -0.134 4.268 4.350 0.088 0.000 0.190 288 E C 0.875 177.494 176.600 0.032 0.000 0.984 288 E CA 1.305 57.695 56.400 -0.017 0.000 0.800 288 E CB 0.221 29.896 29.700 -0.041 0.000 0.758 288 E HN 0.518 nan 8.360 nan 0.000 0.448 289 N N -0.016 118.709 118.700 0.041 0.000 2.220 289 N HA 0.101 4.894 4.740 0.088 0.000 0.195 289 N C -0.807 174.739 175.510 0.059 0.000 1.123 289 N CA 0.037 53.126 53.050 0.065 0.000 0.874 289 N CB 0.693 39.251 38.487 0.118 0.000 0.995 289 N HN 0.047 nan 8.380 nan 0.000 0.498 290 N N 0.552 119.299 118.700 0.078 0.000 2.708 290 N HA -0.168 4.625 4.740 0.088 0.000 0.255 290 N C -1.149 174.396 175.510 0.059 0.000 1.046 290 N CA 0.858 53.964 53.050 0.093 0.000 0.715 290 N CB -1.013 37.507 38.487 0.055 0.000 0.895 290 N HN 0.399 nan 8.380 nan 0.000 0.545 291 A N -0.851 122.005 122.820 0.059 0.000 2.524 291 A HA 0.866 5.238 4.320 0.088 0.000 0.286 291 A C -0.392 177.221 177.584 0.047 0.000 1.203 291 A CA -0.506 51.525 52.037 -0.009 0.000 0.736 291 A CB 1.901 20.820 19.000 -0.134 0.000 1.322 291 A HN 0.051 nan 8.150 nan 0.000 0.424 292 V N -0.492 119.400 119.914 -0.036 0.000 2.604 292 V HA 0.603 4.776 4.120 0.088 0.000 0.305 292 V C -1.084 175.017 176.094 0.011 0.000 1.043 292 V CA -0.289 62.103 62.300 0.154 0.000 0.888 292 V CB 1.207 33.195 31.823 0.275 0.000 0.995 292 V HN 0.905 nan 8.190 nan 0.000 0.429 293 W N 2.548 123.966 121.300 0.196 0.000 3.021 293 W HA 0.825 5.538 4.660 0.088 0.000 0.337 293 W C -0.337 176.181 176.519 -0.001 0.000 1.171 293 W CA -0.895 56.568 57.345 0.197 0.000 1.060 293 W CB 1.470 31.224 29.460 0.489 0.000 1.472 293 W HN 0.544 nan 8.180 nan 0.000 0.594 294 K N 0.610 121.097 120.400 0.144 0.000 2.546 294 K HA 0.786 5.159 4.320 0.088 0.000 0.264 294 K C -1.522 174.958 176.600 -0.199 0.000 0.937 294 K CA -0.773 55.289 56.287 -0.374 0.000 0.833 294 K CB 2.395 34.286 32.500 -1.014 0.000 1.378 294 K HN 0.494 nan 8.250 nan 0.000 0.432 295 F N -1.253 118.408 119.950 -0.482 0.000 2.668 295 F HA 0.529 5.108 4.527 0.087 0.000 0.309 295 F C -1.279 174.365 175.800 -0.260 0.000 1.117 295 F CA -1.075 56.642 58.000 -0.472 0.000 0.951 295 F CB 1.602 40.019 39.000 -0.972 0.000 1.323 295 F HN 0.317 nan 8.300 nan 0.000 0.451 296 E N 2.645 122.843 120.200 -0.003 0.000 2.200 296 E HA 0.046 4.449 4.350 0.088 0.000 0.283 296 E C -1.048 175.677 176.600 0.209 0.000 1.015 296 E CA -0.239 56.163 56.400 0.003 0.000 0.819 296 E CB 1.455 31.177 29.700 0.038 0.000 1.081 296 E HN 0.813 nan 8.360 nan 0.000 0.397 297 W N 3.227 124.477 121.300 -0.083 0.000 2.260 297 W HA 0.058 4.773 4.660 0.091 0.000 0.366 297 W C 0.664 177.260 176.519 0.129 0.000 1.315 297 W CA -0.492 56.911 57.345 0.096 0.000 1.458 297 W CB 0.860 30.383 29.460 0.105 0.000 1.255 297 W HN 0.489 nan 8.180 nan 0.000 0.671 298 Q N 0.793 119.931 119.800 -1.104 0.000 2.437 298 Q HA -0.096 4.297 4.340 0.088 0.000 0.210 298 Q C 0.132 175.838 176.000 -0.491 0.000 0.972 298 Q CA 1.028 56.324 55.803 -0.845 0.000 0.903 298 Q CB 0.135 28.222 28.738 -1.085 0.000 0.967 298 Q HN 0.341 nan 8.270 nan 0.000 0.486 299 R N -1.739 118.547 120.500 -0.356 0.000 2.764 299 R HA 0.297 4.689 4.340 0.088 0.000 0.276 299 R C -1.332 175.064 176.300 0.159 0.000 1.021 299 R CA -0.996 55.072 56.100 -0.054 0.000 0.870 299 R CB 0.338 30.608 30.300 -0.050 0.000 1.293 299 R HN -0.228 nan 8.270 nan 0.000 0.469 300 N N -0.557 118.184 118.700 0.069 0.000 2.415 300 N HA 0.266 5.058 4.740 0.088 0.000 0.248 300 N C -0.092 175.252 175.510 -0.277 0.000 1.271 300 N CA 0.771 53.824 53.050 0.004 0.000 0.913 300 N CB 0.663 39.136 38.487 -0.022 0.000 1.129 300 N HN 0.672 nan 8.380 nan 0.000 0.444 301 G N -0.210 108.171 108.800 -0.698 0.000 2.537 301 G HA2 0.275 4.288 3.960 0.088 0.000 0.273 301 G HA3 0.275 4.288 3.960 0.088 0.000 0.273 301 G C -0.130 174.501 174.900 -0.448 0.000 1.189 301 G CA -0.274 44.019 45.100 -1.346 0.000 0.881 301 G HN 0.438 nan 8.290 nan 0.000 0.535 302 K N 0.540 120.777 120.400 -0.273 0.000 2.401 302 K HA 0.123 4.496 4.320 0.088 0.000 0.278 302 K C 0.593 177.218 176.600 0.040 0.000 1.018 302 K CA 0.033 56.308 56.287 -0.019 0.000 0.981 302 K CB 0.398 32.955 32.500 0.096 0.000 0.933 302 K HN 0.337 nan 8.250 nan 0.000 0.477 303 K N 3.785 124.247 120.400 0.102 0.000 2.472 303 K HA -0.046 4.327 4.320 0.088 0.000 0.280 303 K C 0.189 176.947 176.600 0.265 0.000 1.028 303 K CA 0.114 56.476 56.287 0.125 0.000 1.045 303 K CB 0.443 32.976 32.500 0.055 0.000 0.902 303 K HN 0.555 nan 8.250 nan 0.000 0.478 304 Q N 1.609 121.549 119.800 0.233 0.000 2.382 304 Q HA -0.059 4.334 4.340 0.088 0.000 0.229 304 Q C 0.964 177.186 176.000 0.369 0.000 1.006 304 Q CA 0.227 56.234 55.803 0.341 0.000 0.916 304 Q CB 0.348 29.289 28.738 0.339 0.000 1.235 304 Q HN 0.656 nan 8.270 nan 0.000 0.512 305 Y N 1.097 121.588 120.300 0.319 0.000 2.193 305 Y HA -0.304 4.299 4.550 0.089 0.000 0.285 305 Y C 2.309 178.221 175.900 0.020 0.000 1.166 305 Y CA 2.153 60.370 58.100 0.195 0.000 1.181 305 Y CB -0.006 38.548 38.460 0.157 0.000 0.976 305 Y HN 0.762 nan 8.280 nan 0.000 0.520 306 C N 0.001 119.259 119.300 -0.070 0.000 2.437 306 C HA -0.040 4.472 4.460 0.088 0.000 0.283 306 C C 1.873 176.787 174.990 -0.126 0.000 1.424 306 C CA 0.873 59.787 59.018 -0.172 0.000 1.782 306 C CB -1.269 26.495 27.740 0.041 0.000 1.833 306 C HN 0.622 nan 8.230 nan 0.000 0.532 307 E N 1.437 121.598 120.200 -0.065 0.000 2.447 307 E HA 0.036 4.438 4.350 0.088 0.000 0.195 307 E C 1.042 177.562 176.600 -0.134 0.000 1.028 307 E CA 0.626 56.990 56.400 -0.060 0.000 0.876 307 E CB 0.203 29.901 29.700 -0.004 0.000 0.885 307 E HN 0.863 nan 8.360 nan 0.000 0.500 308 T N -0.975 113.443 114.554 -0.228 0.000 2.849 308 T HA 0.420 4.823 4.350 0.088 0.000 0.284 308 T C 0.143 174.700 174.700 -0.238 0.000 1.004 308 T CA -0.614 61.316 62.100 -0.283 0.000 1.021 308 T CB 1.089 69.703 68.868 -0.425 0.000 1.013 308 T HN -0.073 nan 8.240 nan 0.000 0.527 309 L N 1.801 122.912 121.223 -0.187 0.000 2.313 309 L HA 0.437 4.830 4.340 0.088 0.000 0.283 309 L C 1.622 178.395 176.870 -0.161 0.000 1.013 309 L CA -0.906 53.854 54.840 -0.132 0.000 0.816 309 L CB 1.746 43.774 42.059 -0.051 0.000 1.236 309 L HN 0.874 nan 8.230 nan 0.000 0.419 310 K N 2.876 123.145 120.400 -0.218 0.000 2.025 310 K HA -0.075 4.297 4.320 0.088 0.000 0.207 310 K C 0.885 177.206 176.600 -0.467 0.000 1.049 310 K CA 1.800 57.844 56.287 -0.406 0.000 0.933 310 K CB 0.083 32.216 32.500 -0.612 0.000 0.714 310 K HN 0.454 nan 8.250 nan 0.000 0.438 311 F N 0.978 120.906 119.950 -0.036 0.000 2.660 311 F HA 0.297 4.877 4.527 0.089 0.000 0.297 311 F C 0.862 176.652 175.800 -0.017 0.000 1.132 311 F CA -0.406 57.580 58.000 -0.023 0.000 1.372 311 F CB 0.376 39.365 39.000 -0.018 0.000 1.003 311 F HN -0.019 nan 8.300 nan 0.000 0.524 312 G N 0.333 109.183 108.800 0.083 0.000 2.432 312 G HA2 0.345 4.358 3.960 0.088 0.000 0.257 312 G HA3 0.345 4.358 3.960 0.088 0.000 0.257 312 G C 1.069 176.007 174.900 0.064 0.000 1.238 312 G CA -0.388 44.755 45.100 0.071 0.000 0.838 312 G HN 0.275 nan 8.290 nan 0.000 0.547 313 I N 0.824 121.453 120.570 0.099 0.000 2.193 313 I HA 0.018 4.240 4.170 0.088 0.000 0.240 313 I C 0.844 176.952 176.117 -0.014 0.000 1.084 313 I CA 0.656 61.993 61.300 0.060 0.000 1.365 313 I CB -0.179 37.899 38.000 0.129 0.000 1.064 313 I HN 0.260 nan 8.210 nan 0.000 0.410 314 F N 0.000 119.943 119.950 -0.012 0.000 2.286 314 F HA 0.000 4.579 4.527 0.087 0.000 0.279 314 F CA 0.000 57.989 58.000 -0.019 0.000 1.383 314 F CB 0.000 38.990 39.000 -0.017 0.000 1.145 314 F HN 0.000 nan 8.300 nan 0.000 0.574