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 1k8z_1_B DATA FIRST_RESID 2 DATA SEQUENCE TTLLNPYFGE FGGMYVPQIL MPALNQLEEA FVSAQKDPEF QAQFADLLKN DATA SEQUENCE YAGRPTALTK CQNITAGTRT TLYLKREDLL HGGAHKTNQV LGQALLAKRM DATA SEQUENCE GKSEIIAETG AGQHGVASAL ASALLGLKCR IYMGAKDVER QSPNVFRMRL DATA SEQUENCE MGAEVIPVHS GSATLKDACN EALRDWPGSY ETAHYMLGTA AGPHPYPTIV DATA SEQUENCE REFQRMIGEE TKAQILDKEG RLPDAVIACV GGGSNAIGMF ADFINDTSVG DATA SEQUENCE LIGVEPGGHG IETGEHGAPL KHGRVGIYFG MKAPMMQTAD GQIEESYSIS DATA SEQUENCE AGLDFPSVGP QHAYLNSIGR ADYVSITDDE ALEAFKTLCR HEGIIPALES DATA SEQUENCE SHALAHALKM MREQPEKEQL LVVNLSGRGD KDIFTVHDIL KARG 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.674 174.700 -0.044 0.000 1.109 2 T CA 0.000 62.072 62.100 -0.047 0.000 1.349 2 T CB 0.000 68.844 68.868 -0.039 0.000 0.612 3 T N 0.387 114.914 114.554 -0.045 0.000 2.883 3 T HA 0.669 5.019 4.350 -0.001 0.000 0.301 3 T C 0.956 175.644 174.700 -0.021 0.000 1.158 3 T CA -0.995 61.089 62.100 -0.026 0.000 1.007 3 T CB 1.113 69.957 68.868 -0.041 0.000 1.186 3 T HN 0.346 nan 8.240 nan 0.000 0.499 4 L N 0.088 121.318 121.223 0.011 0.000 2.179 4 L HA 0.345 4.685 4.340 -0.001 0.000 0.208 4 L C 0.542 177.416 176.870 0.006 0.000 1.096 4 L CA 0.694 55.539 54.840 0.007 0.000 0.779 4 L CB -0.262 41.807 42.059 0.017 0.000 0.922 4 L HN 0.433 nan 8.230 nan 0.000 0.443 5 L N -1.192 120.049 121.223 0.030 0.000 2.309 5 L HA 0.326 4.666 4.340 -0.001 0.000 0.261 5 L C -0.141 176.638 176.870 -0.151 0.000 1.021 5 L CA -0.996 53.844 54.840 0.000 0.000 0.823 5 L CB 1.457 43.596 42.059 0.133 0.000 1.366 5 L HN -0.105 nan 8.230 nan 0.000 0.423 6 N N 1.880 120.458 118.700 -0.204 0.000 2.414 6 N HA 0.032 4.772 4.740 -0.001 0.000 0.268 6 N C -1.967 173.177 175.510 -0.610 0.000 1.286 6 N CA -0.943 51.890 53.050 -0.361 0.000 0.896 6 N CB 1.076 39.398 38.487 -0.275 0.000 1.093 6 N HN 0.260 nan 8.380 nan 0.000 0.480 7 P HA 0.067 nan 4.420 nan 0.000 0.240 7 P C -0.688 176.139 177.300 -0.788 0.000 1.190 7 P CA 0.791 63.270 63.100 -1.035 0.000 0.781 7 P CB 0.155 31.380 31.700 -0.793 0.000 0.931 8 Y N -1.268 118.707 120.300 -0.542 0.000 2.509 8 Y HA 0.523 5.072 4.550 -0.001 0.000 0.341 8 Y C -0.129 175.343 175.900 -0.714 0.000 1.038 8 Y CA -0.854 57.010 58.100 -0.394 0.000 1.089 8 Y CB 1.306 39.627 38.460 -0.232 0.000 1.241 8 Y HN -0.324 nan 8.280 nan 0.000 0.468 9 F N 1.712 121.675 119.950 0.021 0.000 2.513 9 F HA 0.500 5.026 4.527 -0.000 0.000 0.358 9 F C 0.808 176.470 175.800 -0.230 0.000 1.118 9 F CA -0.440 57.356 58.000 -0.340 0.000 1.037 9 F CB 1.039 39.981 39.000 -0.097 0.000 1.276 9 F HN 0.755 nan 8.300 nan 0.000 0.446 10 G N 2.497 111.098 108.800 -0.332 0.000 2.651 10 G HA2 -0.407 3.553 3.960 -0.001 0.000 0.315 10 G HA3 -0.407 3.553 3.960 -0.001 0.000 0.315 10 G C 1.220 176.116 174.900 -0.007 0.000 1.258 10 G CA 0.738 45.849 45.100 0.019 0.000 1.002 10 G HN 0.650 nan 8.290 nan 0.000 0.551 11 E N 0.008 120.106 120.200 -0.171 0.000 2.418 11 E HA 0.137 4.487 4.350 -0.001 0.000 0.197 11 E C 0.131 176.639 176.600 -0.152 0.000 1.026 11 E CA 0.115 56.300 56.400 -0.359 0.000 0.862 11 E CB -0.030 29.296 29.700 -0.623 0.000 0.799 11 E HN 0.294 nan 8.360 nan 0.000 0.518 12 F N -0.538 119.651 119.950 0.399 0.000 2.470 12 F HA 0.595 5.121 4.527 -0.001 0.000 0.329 12 F C 1.116 177.137 175.800 0.368 0.000 1.072 12 F CA 0.337 58.566 58.000 0.383 0.000 0.989 12 F CB 1.939 41.126 39.000 0.311 0.000 1.193 12 F HN 0.053 nan 8.300 nan 0.000 0.481 13 G N 0.120 109.150 108.800 0.382 0.000 2.341 13 G HA2 0.479 4.439 3.960 -0.001 0.000 0.196 13 G HA3 0.479 4.439 3.960 -0.001 0.000 0.196 13 G C -0.224 174.496 174.900 -0.300 0.000 1.231 13 G CA -0.056 45.057 45.100 0.022 0.000 1.155 13 G HN 1.916 nan 8.290 nan 0.000 0.529 14 G N -1.486 106.796 108.800 -0.863 0.000 2.660 14 G HA2 0.358 4.318 3.960 -0.001 0.000 0.247 14 G HA3 0.358 4.318 3.960 -0.001 0.000 0.247 14 G C -0.183 174.530 174.900 -0.311 0.000 1.328 14 G CA 0.421 44.996 45.100 -0.877 0.000 0.884 14 G HN 1.638 nan 8.290 nan 0.000 0.531 15 M N 0.405 119.786 119.600 -0.365 0.000 1.986 15 M HA 0.345 4.824 4.480 -0.001 0.000 0.247 15 M C -1.149 175.003 176.300 -0.247 0.000 0.851 15 M CA -0.155 55.028 55.300 -0.195 0.000 0.785 15 M CB 1.352 33.854 32.600 -0.163 0.000 1.554 15 M HN 0.426 nan 8.290 nan 0.000 0.361 16 Y N 2.173 122.456 120.300 -0.027 0.000 2.667 16 Y HA 0.402 4.951 4.550 -0.000 0.000 0.340 16 Y C 0.369 176.263 175.900 -0.011 0.000 1.303 16 Y CA -0.800 57.298 58.100 -0.003 0.000 1.769 16 Y CB -0.208 38.267 38.460 0.026 0.000 1.804 16 Y HN 0.365 nan 8.280 nan 0.000 0.451 17 V N -1.421 118.528 119.914 0.058 0.000 3.102 17 V HA 0.718 4.838 4.120 -0.001 0.000 0.312 17 V C -2.542 173.564 176.094 0.020 0.000 1.135 17 V CA -3.330 58.994 62.300 0.041 0.000 1.022 17 V CB 1.476 33.300 31.823 0.000 0.000 1.056 17 V HN 0.086 nan 8.190 nan 0.000 0.436 18 P HA 0.148 nan 4.420 nan 0.000 0.267 18 P C 0.381 177.665 177.300 -0.025 0.000 1.200 18 P CA 0.090 63.194 63.100 0.007 0.000 0.772 18 P CB 0.576 32.283 31.700 0.011 0.000 0.855 19 Q N 2.417 122.201 119.800 -0.026 0.000 2.181 19 Q HA -0.164 4.176 4.340 -0.001 0.000 0.205 19 Q C 1.589 177.543 176.000 -0.077 0.000 0.980 19 Q CA 1.638 57.413 55.803 -0.047 0.000 0.862 19 Q CB -0.758 27.962 28.738 -0.030 0.000 0.905 19 Q HN 0.666 nan 8.270 nan 0.000 0.429 20 I N -3.326 117.207 120.570 -0.061 0.000 2.830 20 I HA -0.086 4.083 4.170 -0.001 0.000 0.263 20 I C 1.382 177.398 176.117 -0.168 0.000 1.230 20 I CA 0.834 62.090 61.300 -0.073 0.000 1.480 20 I CB -0.262 37.720 38.000 -0.031 0.000 1.095 20 I HN 0.093 nan 8.210 nan 0.000 0.455 21 L N 0.499 121.618 121.223 -0.173 0.000 2.558 21 L HA 0.056 4.396 4.340 -0.001 0.000 0.225 21 L C 2.485 179.150 176.870 -0.343 0.000 1.128 21 L CA 0.024 54.685 54.840 -0.298 0.000 0.868 21 L CB -0.184 41.785 42.059 -0.150 0.000 1.006 21 L HN 0.251 nan 8.230 nan 0.000 0.454 22 M N -0.022 119.435 119.600 -0.238 0.000 2.082 22 M HA -0.163 4.316 4.480 -0.001 0.000 0.258 22 M C -0.178 175.956 176.300 -0.276 0.000 1.069 22 M CA 2.134 57.304 55.300 -0.216 0.000 1.102 22 M CB -2.270 30.247 32.600 -0.138 0.000 1.336 22 M HN 0.061 nan 8.290 nan 0.000 0.404 23 P HA -0.065 nan 4.420 nan 0.000 0.218 23 P C 1.368 178.376 177.300 -0.487 0.000 1.148 23 P CA 1.895 64.795 63.100 -0.333 0.000 0.822 23 P CB -0.158 31.359 31.700 -0.304 0.000 0.784 24 A N -0.616 121.658 122.820 -0.911 0.000 1.902 24 A HA -0.157 4.162 4.320 -0.001 0.000 0.217 24 A C 2.135 179.496 177.584 -0.371 0.000 1.181 24 A CA 1.373 52.886 52.037 -0.873 0.000 0.623 24 A CB -1.577 16.471 19.000 -1.586 0.000 0.818 24 A HN 0.108 nan 8.150 nan 0.000 0.443 25 L N -0.773 120.266 121.223 -0.307 0.000 2.056 25 L HA -0.197 4.143 4.340 -0.001 0.000 0.207 25 L C 2.251 179.055 176.870 -0.110 0.000 1.078 25 L CA 1.760 56.532 54.840 -0.114 0.000 0.749 25 L CB -0.785 41.230 42.059 -0.072 0.000 0.901 25 L HN 0.462 nan 8.230 nan 0.000 0.433 26 N N -0.537 118.090 118.700 -0.120 0.000 2.244 26 N HA -0.228 4.512 4.740 -0.001 0.000 0.183 26 N C 1.905 177.383 175.510 -0.053 0.000 1.016 26 N CA 0.696 53.699 53.050 -0.079 0.000 0.866 26 N CB -0.024 38.417 38.487 -0.076 0.000 0.980 26 N HN 0.372 nan 8.380 nan 0.000 0.430 27 Q N 0.823 120.589 119.800 -0.058 0.000 2.079 27 Q HA -0.157 4.183 4.340 -0.001 0.000 0.200 27 Q C 2.111 178.118 176.000 0.011 0.000 0.974 27 Q CA 1.004 56.803 55.803 -0.006 0.000 0.840 27 Q CB -0.060 28.696 28.738 0.031 0.000 0.898 27 Q HN 0.326 nan 8.270 nan 0.000 0.430 28 L N 1.420 122.654 121.223 0.018 0.000 2.012 28 L HA -0.208 4.132 4.340 -0.001 0.000 0.210 28 L C 2.261 179.104 176.870 -0.045 0.000 1.073 28 L CA 2.408 57.253 54.840 0.008 0.000 0.748 28 L CB -0.702 41.390 42.059 0.055 0.000 0.891 28 L HN 0.367 nan 8.230 nan 0.000 0.431 29 E N -0.932 119.215 120.200 -0.088 0.000 2.110 29 E HA -0.291 4.059 4.350 -0.001 0.000 0.193 29 E C 2.028 178.642 176.600 0.024 0.000 0.988 29 E CA 1.167 57.528 56.400 -0.065 0.000 0.804 29 E CB -0.040 29.613 29.700 -0.079 0.000 0.745 29 E HN 0.564 nan 8.360 nan 0.000 0.458 30 E N 0.675 120.872 120.200 -0.006 0.000 2.106 30 E HA -0.111 4.239 4.350 -0.001 0.000 0.192 30 E C 1.711 178.290 176.600 -0.036 0.000 0.984 30 E CA 1.377 57.768 56.400 -0.015 0.000 0.806 30 E CB -0.381 29.307 29.700 -0.019 0.000 0.750 30 E HN 0.335 nan 8.360 nan 0.000 0.458 31 A N 0.221 123.026 122.820 -0.025 0.000 1.865 31 A HA -0.184 4.136 4.320 -0.001 0.000 0.217 31 A C 2.274 179.784 177.584 -0.124 0.000 1.191 31 A CA 1.681 53.679 52.037 -0.064 0.000 0.623 31 A CB -1.144 17.834 19.000 -0.035 0.000 0.826 31 A HN 0.458 nan 8.150 nan 0.000 0.444 32 F N 1.020 120.843 119.950 -0.211 0.000 2.102 32 F HA -0.161 4.366 4.527 -0.001 0.000 0.298 32 F C 2.210 177.872 175.800 -0.230 0.000 1.105 32 F CA 1.944 59.787 58.000 -0.263 0.000 1.239 32 F CB -0.531 38.305 39.000 -0.274 0.000 0.991 32 F HN 0.023 nan 8.300 nan 0.000 0.474 33 V N -0.403 119.354 119.914 -0.262 0.000 2.317 33 V HA -0.359 3.761 4.120 -0.001 0.000 0.251 33 V C 2.688 178.594 176.094 -0.314 0.000 1.065 33 V CA 2.164 64.281 62.300 -0.305 0.000 1.049 33 V CB -1.431 30.337 31.823 -0.092 0.000 0.651 33 V HN 0.536 nan 8.190 nan 0.000 0.450 34 S N -0.480 115.070 115.700 -0.249 0.000 2.368 34 S HA -0.124 4.345 4.470 -0.001 0.000 0.224 34 S C 2.141 176.564 174.600 -0.295 0.000 1.029 34 S CA 1.426 59.499 58.200 -0.211 0.000 0.988 34 S CB -0.331 62.775 63.200 -0.158 0.000 0.838 34 S HN 0.627 nan 8.310 nan 0.000 0.462 35 A N 1.289 123.835 122.820 -0.457 0.000 1.933 35 A HA -0.095 4.225 4.320 -0.001 0.000 0.218 35 A C 2.149 179.435 177.584 -0.496 0.000 1.175 35 A CA 1.376 52.983 52.037 -0.718 0.000 0.628 35 A CB -0.637 17.515 19.000 -1.415 0.000 0.814 35 A HN 0.603 nan 8.150 nan 0.000 0.444 36 Q N -0.308 119.165 119.800 -0.545 0.000 2.291 36 Q HA -0.098 4.242 4.340 -0.001 0.000 0.205 36 Q C 1.139 177.037 176.000 -0.169 0.000 0.970 36 Q CA 1.296 56.892 55.803 -0.345 0.000 0.876 36 Q CB -0.164 28.233 28.738 -0.568 0.000 0.935 36 Q HN 0.688 nan 8.270 nan 0.000 0.455 37 K N 0.709 121.013 120.400 -0.160 0.000 2.374 37 K HA 0.010 4.329 4.320 -0.001 0.000 0.196 37 K C 0.012 176.592 176.600 -0.034 0.000 1.023 37 K CA -0.100 56.138 56.287 -0.081 0.000 1.103 37 K CB 0.466 32.916 32.500 -0.084 0.000 0.848 37 K HN -0.046 nan 8.250 nan 0.000 0.528 38 D N 1.811 122.197 120.400 -0.023 0.000 2.494 38 D HA 0.043 4.683 4.640 -0.001 0.000 0.217 38 D C -1.501 174.848 176.300 0.082 0.000 1.153 38 D CA -2.434 51.579 54.000 0.022 0.000 0.954 38 D CB 1.056 41.867 40.800 0.020 0.000 1.034 38 D HN -0.005 nan 8.370 nan 0.000 0.518 39 P HA -0.162 nan 4.420 nan 0.000 0.220 39 P C 0.747 178.099 177.300 0.087 0.000 1.148 39 P CA 0.885 64.028 63.100 0.073 0.000 0.803 39 P CB 0.543 32.268 31.700 0.042 0.000 0.782 40 E N -0.682 119.570 120.200 0.086 0.000 2.110 40 E HA -0.171 4.178 4.350 -0.001 0.000 0.193 40 E C 1.937 178.604 176.600 0.111 0.000 0.988 40 E CA 0.911 57.358 56.400 0.079 0.000 0.804 40 E CB -0.708 29.030 29.700 0.063 0.000 0.745 40 E HN 0.275 nan 8.360 nan 0.000 0.458 41 F N 1.622 121.577 119.950 0.010 0.000 2.163 41 F HA -0.131 4.395 4.527 -0.000 0.000 0.297 41 F C 2.242 178.078 175.800 0.060 0.000 1.094 41 F CA 1.028 59.035 58.000 0.012 0.000 1.290 41 F CB 0.171 39.165 39.000 -0.010 0.000 1.017 41 F HN -0.147 nan 8.300 nan 0.000 0.483 42 Q N 0.645 120.609 119.800 0.273 0.000 2.170 42 Q HA -0.129 4.211 4.340 -0.001 0.000 0.203 42 Q C 2.420 178.467 176.000 0.079 0.000 0.976 42 Q CA 1.465 57.400 55.803 0.219 0.000 0.858 42 Q CB -0.950 27.906 28.738 0.197 0.000 0.907 42 Q HN 0.562 nan 8.270 nan 0.000 0.433 43 A N 0.468 123.311 122.820 0.039 0.000 1.930 43 A HA -0.179 4.141 4.320 -0.001 0.000 0.215 43 A C 2.083 179.644 177.584 -0.038 0.000 1.176 43 A CA 1.332 53.368 52.037 -0.003 0.000 0.632 43 A CB -0.435 18.568 19.000 0.005 0.000 0.819 43 A HN 0.394 nan 8.150 nan 0.000 0.445 44 Q N -1.541 118.216 119.800 -0.071 0.000 2.061 44 Q HA -0.203 4.136 4.340 -0.001 0.000 0.204 44 Q C 1.869 177.807 176.000 -0.102 0.000 0.984 44 Q CA 1.920 57.658 55.803 -0.109 0.000 0.846 44 Q CB -0.297 28.351 28.738 -0.151 0.000 0.902 44 Q HN 0.579 nan 8.270 nan 0.000 0.421 45 F N 0.697 120.403 119.950 -0.407 0.000 2.146 45 F HA -0.039 4.488 4.527 -0.000 0.000 0.298 45 F C 2.052 177.735 175.800 -0.196 0.000 1.096 45 F CA 1.189 58.953 58.000 -0.394 0.000 1.275 45 F CB -0.975 37.714 39.000 -0.519 0.000 1.008 45 F HN 0.166 nan 8.300 nan 0.000 0.480 46 A N -0.133 122.591 122.820 -0.160 0.000 1.908 46 A HA -0.280 4.040 4.320 -0.001 0.000 0.218 46 A C 1.977 179.470 177.584 -0.151 0.000 1.181 46 A CA 2.116 54.025 52.037 -0.213 0.000 0.627 46 A CB -1.310 17.622 19.000 -0.114 0.000 0.818 46 A HN 0.493 nan 8.150 nan 0.000 0.445 47 D N -0.562 119.783 120.400 -0.092 0.000 2.144 47 D HA -0.098 4.542 4.640 -0.001 0.000 0.200 47 D C 1.850 178.122 176.300 -0.047 0.000 0.978 47 D CA 1.059 55.023 54.000 -0.060 0.000 0.833 47 D CB -0.153 40.619 40.800 -0.047 0.000 0.961 47 D HN 0.424 nan 8.370 nan 0.000 0.470 48 L N 0.014 121.212 121.223 -0.042 0.000 2.017 48 L HA -0.137 4.203 4.340 -0.001 0.000 0.208 48 L C 2.566 179.461 176.870 0.042 0.000 1.073 48 L CA 0.778 55.623 54.840 0.009 0.000 0.745 48 L CB -0.395 41.672 42.059 0.013 0.000 0.894 48 L HN 0.245 nan 8.230 nan 0.000 0.432 49 L N -0.324 120.843 121.223 -0.093 0.000 2.109 49 L HA -0.207 4.132 4.340 -0.001 0.000 0.207 49 L C 2.672 179.503 176.870 -0.065 0.000 1.086 49 L CA 1.096 55.868 54.840 -0.114 0.000 0.760 49 L CB -0.319 41.539 42.059 -0.336 0.000 0.910 49 L HN 0.275 nan 8.230 nan 0.000 0.437 50 K N 0.417 120.774 120.400 -0.071 0.000 1.965 50 K HA -0.159 4.160 4.320 -0.001 0.000 0.214 50 K C 1.678 178.267 176.600 -0.018 0.000 1.046 50 K CA 1.791 58.051 56.287 -0.045 0.000 0.944 50 K CB 0.014 32.484 32.500 -0.050 0.000 0.726 50 K HN 0.247 nan 8.250 nan 0.000 0.441 51 N N -0.766 117.937 118.700 0.004 0.000 2.463 51 N HA -0.094 4.646 4.740 -0.001 0.000 0.181 51 N C 1.152 176.698 175.510 0.059 0.000 1.078 51 N CA 0.706 53.769 53.050 0.022 0.000 0.902 51 N CB 0.188 38.684 38.487 0.016 0.000 0.970 51 N HN 0.347 nan 8.380 nan 0.000 0.451 52 Y N 0.530 120.786 120.300 -0.073 0.000 2.506 52 Y HA 0.399 4.949 4.550 -0.000 0.000 0.287 52 Y C 2.040 177.888 175.900 -0.086 0.000 1.147 52 Y CA 0.545 58.589 58.100 -0.094 0.000 1.241 52 Y CB -0.088 38.330 38.460 -0.070 0.000 1.279 52 Y HN -0.046 nan 8.280 nan 0.000 0.527 53 A N -0.559 122.276 122.820 0.024 0.000 2.195 53 A HA 0.425 4.745 4.320 -0.001 0.000 0.210 53 A C 1.617 179.182 177.584 -0.031 0.000 1.165 53 A CA 0.824 52.842 52.037 -0.031 0.000 0.806 53 A CB -0.852 18.211 19.000 0.105 0.000 0.847 53 A HN 0.997 nan 8.150 nan 0.000 0.482 54 G N -0.610 108.166 108.800 -0.040 0.000 2.138 54 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.193 54 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.193 54 G C 0.153 175.041 174.900 -0.020 0.000 0.998 54 G CA -0.102 44.977 45.100 -0.035 0.000 0.668 54 G HN 0.533 nan 8.290 nan 0.000 0.516 55 R N 0.958 121.443 120.500 -0.026 0.000 2.641 55 R HA 0.409 4.748 4.340 -0.001 0.000 0.269 55 R C -1.842 174.440 176.300 -0.031 0.000 1.074 55 R CA -0.858 55.224 56.100 -0.030 0.000 1.133 55 R CB 0.442 30.707 30.300 -0.057 0.000 1.029 55 R HN 0.251 nan 8.270 nan 0.000 0.488 56 P HA 0.023 nan 4.420 nan 0.000 0.274 56 P C -0.516 176.784 177.300 0.000 0.000 1.231 56 P CA -0.334 62.759 63.100 -0.012 0.000 0.790 56 P CB 0.776 32.470 31.700 -0.010 0.000 0.951 57 T N -1.226 113.336 114.554 0.013 0.000 2.856 57 T HA 0.596 4.945 4.350 -0.001 0.000 0.292 57 T C 0.495 175.213 174.700 0.030 0.000 0.980 57 T CA -0.741 61.373 62.100 0.024 0.000 1.091 57 T CB 0.676 69.565 68.868 0.034 0.000 0.936 57 T HN 0.552 nan 8.240 nan 0.000 0.503 58 A N 2.636 125.476 122.820 0.033 0.000 2.310 58 A HA 0.592 4.912 4.320 -0.001 0.000 0.260 58 A C -0.079 177.542 177.584 0.062 0.000 1.112 58 A CA -0.731 51.332 52.037 0.042 0.000 0.804 58 A CB -0.015 19.011 19.000 0.042 0.000 1.081 58 A HN 0.929 nan 8.150 nan 0.000 0.499 59 L N 0.411 121.681 121.223 0.078 0.000 2.318 59 L HA 0.468 4.808 4.340 -0.001 0.000 0.277 59 L C -0.239 176.770 176.870 0.231 0.000 1.008 59 L CA 0.328 55.242 54.840 0.123 0.000 0.846 59 L CB 1.275 43.366 42.059 0.053 0.000 1.220 59 L HN 0.610 nan 8.230 nan 0.000 0.423 60 T N 4.398 119.072 114.554 0.199 0.000 2.767 60 T HA 0.268 4.618 4.350 -0.001 0.000 0.288 60 T C -0.156 174.596 174.700 0.086 0.000 0.963 60 T CA -0.420 61.757 62.100 0.129 0.000 1.019 60 T CB 0.891 69.797 68.868 0.063 0.000 0.923 60 T HN 0.460 nan 8.240 nan 0.000 0.468 61 K N 1.840 122.205 120.400 -0.058 0.000 2.350 61 K HA 0.211 4.530 4.320 -0.001 0.000 0.279 61 K C -0.638 175.797 176.600 -0.275 0.000 1.027 61 K CA -0.416 55.557 56.287 -0.523 0.000 0.969 61 K CB 0.258 32.410 32.500 -0.580 0.000 0.954 61 K HN 0.604 nan 8.250 nan 0.000 0.474 62 C N 5.317 124.475 119.300 -0.237 0.000 2.494 62 C HA 0.184 4.644 4.460 -0.001 0.000 0.424 62 C C 1.351 176.265 174.990 -0.126 0.000 1.188 62 C CA -0.606 58.337 59.018 -0.125 0.000 1.620 62 C CB -0.903 26.787 27.740 -0.083 0.000 1.706 62 C HN 0.967 nan 8.230 nan 0.000 0.543 63 Q N 0.936 120.661 119.800 -0.124 0.000 2.135 63 Q HA -0.183 4.157 4.340 -0.001 0.000 0.204 63 Q C 1.743 177.705 176.000 -0.063 0.000 0.981 63 Q CA 1.495 57.242 55.803 -0.093 0.000 0.856 63 Q CB 0.103 28.795 28.738 -0.077 0.000 0.902 63 Q HN 0.698 nan 8.270 nan 0.000 0.425 64 N N 0.568 119.246 118.700 -0.038 0.000 2.142 64 N HA -0.098 4.642 4.740 -0.001 0.000 0.186 64 N C 1.688 177.165 175.510 -0.055 0.000 1.023 64 N CA 0.958 54.000 53.050 -0.013 0.000 0.852 64 N CB -0.138 38.385 38.487 0.060 0.000 0.998 64 N HN 0.259 nan 8.380 nan 0.000 0.424 65 I N 1.195 121.726 120.570 -0.065 0.000 2.493 65 I HA -0.160 4.010 4.170 -0.001 0.000 0.254 65 I C 1.208 177.253 176.117 -0.119 0.000 1.160 65 I CA 1.141 62.365 61.300 -0.127 0.000 1.445 65 I CB -0.227 37.728 38.000 -0.074 0.000 1.086 65 I HN 0.237 nan 8.210 nan 0.000 0.433 66 T N -1.939 112.558 114.554 -0.094 0.000 3.105 66 T HA 0.424 4.773 4.350 -0.001 0.000 0.253 66 T C 0.648 175.305 174.700 -0.073 0.000 1.047 66 T CA -0.282 61.769 62.100 -0.083 0.000 0.944 66 T CB -0.067 68.754 68.868 -0.077 0.000 1.016 66 T HN 0.155 nan 8.240 nan 0.000 0.544 67 A N 0.643 123.417 122.820 -0.075 0.000 2.407 67 A HA 0.590 4.910 4.320 -0.001 0.000 0.248 67 A C 1.672 179.224 177.584 -0.053 0.000 1.082 67 A CA 0.174 52.178 52.037 -0.056 0.000 0.785 67 A CB -0.823 18.148 19.000 -0.048 0.000 1.020 67 A HN 1.368 nan 8.150 nan 0.000 0.489 68 G N 0.522 109.297 108.800 -0.041 0.000 2.162 68 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.260 68 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.260 68 G C 0.547 175.425 174.900 -0.036 0.000 0.976 68 G CA 1.443 46.522 45.100 -0.035 0.000 0.655 68 G HN 2.255 nan 8.290 nan 0.000 0.533 69 T N -3.450 111.079 114.554 -0.041 0.000 2.883 69 T HA 0.719 5.069 4.350 -0.001 0.000 0.284 69 T C 0.731 175.410 174.700 -0.034 0.000 1.041 69 T CA -0.565 61.512 62.100 -0.038 0.000 1.007 69 T CB 1.612 70.452 68.868 -0.047 0.000 1.220 69 T HN 0.108 nan 8.240 nan 0.000 0.552 70 R N 0.247 120.729 120.500 -0.030 0.000 2.609 70 R HA 0.244 4.583 4.340 -0.001 0.000 0.326 70 R C -0.156 176.130 176.300 -0.024 0.000 1.090 70 R CA -0.262 55.823 56.100 -0.024 0.000 1.072 70 R CB 0.246 30.535 30.300 -0.019 0.000 1.330 70 R HN 0.564 nan 8.270 nan 0.000 0.572 71 T N 1.043 115.578 114.554 -0.032 0.000 2.856 71 T HA 0.171 4.520 4.350 -0.001 0.000 0.292 71 T C 0.173 174.853 174.700 -0.033 0.000 0.980 71 T CA 0.387 62.468 62.100 -0.032 0.000 1.091 71 T CB 1.748 70.592 68.868 -0.040 0.000 0.936 71 T HN -0.077 nan 8.240 nan 0.000 0.503 72 T N 4.130 118.675 114.554 -0.015 0.000 2.758 72 T HA 0.531 4.880 4.350 -0.001 0.000 0.285 72 T C -0.810 173.874 174.700 -0.026 0.000 0.981 72 T CA -0.549 61.531 62.100 -0.033 0.000 0.965 72 T CB 0.672 69.546 68.868 0.011 0.000 0.927 72 T HN 0.311 nan 8.240 nan 0.000 0.448 73 L N 4.769 125.930 121.223 -0.103 0.000 2.333 73 L HA 0.681 5.021 4.340 -0.001 0.000 0.280 73 L C -1.789 175.014 176.870 -0.113 0.000 1.004 73 L CA -0.660 54.156 54.840 -0.039 0.000 0.820 73 L CB 0.855 42.887 42.059 -0.046 0.000 1.247 73 L HN 0.586 nan 8.230 nan 0.000 0.416 74 Y N 4.319 124.617 120.300 -0.003 0.000 2.562 74 Y HA 0.688 5.238 4.550 -0.001 0.000 0.343 74 Y C -0.655 175.252 175.900 0.011 0.000 1.025 74 Y CA -0.719 57.385 58.100 0.006 0.000 1.082 74 Y CB 2.196 40.663 38.460 0.012 0.000 1.264 74 Y HN 0.409 nan 8.280 nan 0.000 0.478 75 L N 3.066 124.407 121.223 0.196 0.000 2.342 75 L HA 0.436 4.776 4.340 -0.001 0.000 0.276 75 L C -0.787 176.153 176.870 0.116 0.000 0.997 75 L CA -1.030 53.879 54.840 0.113 0.000 0.838 75 L CB 1.557 43.655 42.059 0.064 0.000 1.224 75 L HN 0.390 nan 8.230 nan 0.000 0.416 76 K N 3.625 124.084 120.400 0.098 0.000 2.258 76 K HA 0.257 4.577 4.320 -0.001 0.000 0.284 76 K C -0.230 176.411 176.600 0.069 0.000 1.051 76 K CA -0.184 56.153 56.287 0.084 0.000 0.923 76 K CB 0.669 33.219 32.500 0.084 0.000 1.046 76 K HN 0.294 nan 8.250 nan 0.000 0.474 77 R N 4.433 124.971 120.500 0.063 0.000 3.171 77 R HA 0.094 4.434 4.340 -0.001 0.000 0.241 77 R C -0.290 176.043 176.300 0.055 0.000 1.421 77 R CA -0.265 55.868 56.100 0.055 0.000 1.444 77 R CB 0.645 30.973 30.300 0.046 0.000 1.247 77 R HN 0.675 nan 8.270 nan 0.000 0.636 78 E N 1.076 121.315 120.200 0.065 0.000 2.481 78 E HA -0.090 4.260 4.350 -0.001 0.000 0.195 78 E C 0.940 177.585 176.600 0.075 0.000 1.047 78 E CA 0.424 56.873 56.400 0.082 0.000 0.867 78 E CB 0.284 30.055 29.700 0.119 0.000 0.858 78 E HN 0.485 nan 8.360 nan 0.000 0.513 79 D N 0.077 120.514 120.400 0.062 0.000 2.309 79 D HA -0.174 4.465 4.640 -0.001 0.000 0.212 79 D C 1.635 177.955 176.300 0.033 0.000 0.968 79 D CA 0.485 54.515 54.000 0.049 0.000 0.882 79 D CB -0.236 40.588 40.800 0.041 0.000 0.918 79 D HN 0.263 nan 8.370 nan 0.000 0.503 80 L N -0.516 120.727 121.223 0.034 0.000 2.567 80 L HA 0.163 4.503 4.340 -0.001 0.000 0.225 80 L C 0.833 177.717 176.870 0.024 0.000 1.119 80 L CA -0.419 54.435 54.840 0.024 0.000 0.871 80 L CB 0.074 42.147 42.059 0.022 0.000 1.036 80 L HN 0.008 nan 8.230 nan 0.000 0.459 81 L N -0.207 121.034 121.223 0.030 0.000 2.417 81 L HA 0.141 4.481 4.340 -0.001 0.000 0.268 81 L C 0.516 177.400 176.870 0.023 0.000 1.158 81 L CA -0.138 54.721 54.840 0.031 0.000 0.819 81 L CB 0.389 42.471 42.059 0.038 0.000 1.112 81 L HN 0.031 nan 8.230 nan 0.000 0.458 82 H N 3.278 122.297 119.070 -0.085 0.000 3.140 82 H HA 0.293 4.848 4.556 -0.001 0.000 0.316 82 H C 1.128 176.409 175.328 -0.078 0.000 0.986 82 H CA 0.884 56.857 56.048 -0.125 0.000 1.397 82 H CB 0.326 29.918 29.762 -0.285 0.000 1.377 82 H HN 0.790 nan 8.280 nan 0.000 0.585 83 G N 2.456 110.935 108.800 -0.535 0.000 2.199 83 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.254 83 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.254 83 G C 1.166 175.966 174.900 -0.165 0.000 0.982 83 G CA 0.784 45.648 45.100 -0.394 0.000 0.632 83 G HN 1.879 nan 8.290 nan 0.000 0.529 84 G N -1.471 107.266 108.800 -0.106 0.000 2.132 84 G HA2 0.410 4.369 3.960 -0.001 0.000 0.234 84 G HA3 0.410 4.369 3.960 -0.001 0.000 0.234 84 G C 0.489 175.393 174.900 0.006 0.000 0.989 84 G CA 0.989 46.073 45.100 -0.026 0.000 0.676 84 G HN 2.568 nan 8.290 nan 0.000 0.522 85 A N -0.950 121.866 122.820 -0.007 0.000 2.601 85 A HA 0.720 5.039 4.320 -0.001 0.000 0.291 85 A C 0.751 178.346 177.584 0.017 0.000 1.075 85 A CA 0.453 52.521 52.037 0.053 0.000 0.671 85 A CB 0.137 19.152 19.000 0.026 0.000 1.277 85 A HN 1.178 nan 8.150 nan 0.000 0.417 86 H N 0.454 119.538 119.070 0.023 0.000 2.543 86 H HA 0.003 4.558 4.556 -0.001 0.000 0.286 86 H C 0.943 176.306 175.328 0.058 0.000 1.037 86 H CA 1.498 57.569 56.048 0.037 0.000 1.250 86 H CB -0.145 29.637 29.762 0.033 0.000 1.373 86 H HN 0.687 nan 8.280 nan 0.000 0.580 87 K N 0.445 120.459 120.400 -0.643 0.000 2.152 87 K HA -0.085 4.235 4.320 -0.001 0.000 0.206 87 K C 1.972 178.508 176.600 -0.107 0.000 1.048 87 K CA 1.561 57.597 56.287 -0.420 0.000 0.933 87 K CB 0.033 32.370 32.500 -0.272 0.000 0.721 87 K HN 0.264 nan 8.250 nan 0.000 0.447 88 T N 1.506 116.014 114.554 -0.076 0.000 2.833 88 T HA -0.104 4.246 4.350 -0.001 0.000 0.269 88 T C 1.474 176.235 174.700 0.102 0.000 1.054 88 T CA 1.076 63.191 62.100 0.024 0.000 1.135 88 T CB -0.189 68.684 68.868 0.008 0.000 0.869 88 T HN 0.251 nan 8.240 nan 0.000 0.466 89 N N 1.821 120.593 118.700 0.119 0.000 2.025 89 N HA -0.155 4.584 4.740 -0.001 0.000 0.194 89 N C 2.104 177.792 175.510 0.298 0.000 1.044 89 N CA 1.798 54.957 53.050 0.182 0.000 0.851 89 N CB -0.429 38.167 38.487 0.180 0.000 1.036 89 N HN 0.653 nan 8.380 nan 0.000 0.422 90 Q N 0.949 120.906 119.800 0.262 0.000 2.269 90 Q HA 0.026 4.366 4.340 -0.001 0.000 0.201 90 Q C 1.994 178.136 176.000 0.236 0.000 0.946 90 Q CA 0.857 56.869 55.803 0.347 0.000 0.877 90 Q CB -0.591 28.356 28.738 0.348 0.000 0.963 90 Q HN 0.254 nan 8.270 nan 0.000 0.472 91 V N -0.598 119.420 119.914 0.173 0.000 2.392 91 V HA -0.245 3.874 4.120 -0.001 0.000 0.249 91 V C 2.002 178.133 176.094 0.062 0.000 1.059 91 V CA 1.663 64.033 62.300 0.116 0.000 1.051 91 V CB -0.743 31.118 31.823 0.064 0.000 0.658 91 V HN 0.409 nan 8.190 nan 0.000 0.455 92 L N 1.248 122.521 121.223 0.084 0.000 1.994 92 L HA 0.021 4.361 4.340 -0.001 0.000 0.208 92 L C 2.958 179.706 176.870 -0.202 0.000 1.071 92 L CA 1.991 56.865 54.840 0.056 0.000 0.745 92 L CB -1.434 40.771 42.059 0.243 0.000 0.892 92 L HN 0.485 nan 8.230 nan 0.000 0.431 93 G N -1.483 107.001 108.800 -0.528 0.000 2.422 93 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.218 93 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.218 93 G C 1.551 176.150 174.900 -0.502 0.000 1.140 93 G CA 0.155 44.297 45.100 -1.598 0.000 0.775 93 G HN 0.343 nan 8.290 nan 0.000 0.545 94 Q N -0.253 119.535 119.800 -0.020 0.000 2.187 94 Q HA 0.112 4.452 4.340 -0.001 0.000 0.199 94 Q C 2.954 178.995 176.000 0.068 0.000 0.957 94 Q CA 0.846 56.791 55.803 0.236 0.000 0.857 94 Q CB -0.065 28.872 28.738 0.333 0.000 0.929 94 Q HN 0.480 nan 8.270 nan 0.000 0.453 95 A N 0.642 123.479 122.820 0.028 0.000 1.897 95 A HA -0.110 4.209 4.320 -0.001 0.000 0.215 95 A C 2.008 179.574 177.584 -0.030 0.000 1.181 95 A CA 0.774 52.816 52.037 0.010 0.000 0.620 95 A CB -0.528 18.466 19.000 -0.009 0.000 0.821 95 A HN 0.271 nan 8.150 nan 0.000 0.443 96 L N -0.611 120.556 121.223 -0.094 0.000 2.046 96 L HA -0.175 4.165 4.340 -0.001 0.000 0.208 96 L C 2.586 179.565 176.870 0.181 0.000 1.077 96 L CA 1.036 55.828 54.840 -0.080 0.000 0.747 96 L CB -0.511 41.333 42.059 -0.358 0.000 0.896 96 L HN 0.374 nan 8.230 nan 0.000 0.432 97 L N -0.541 120.820 121.223 0.230 0.000 2.046 97 L HA -0.237 4.103 4.340 -0.001 0.000 0.208 97 L C 2.848 179.698 176.870 -0.033 0.000 1.077 97 L CA 1.247 56.168 54.840 0.136 0.000 0.747 97 L CB -0.559 41.516 42.059 0.026 0.000 0.896 97 L HN 0.285 nan 8.230 nan 0.000 0.432 98 A N 0.253 123.006 122.820 -0.112 0.000 1.858 98 A HA -0.241 4.078 4.320 -0.001 0.000 0.216 98 A C 2.246 179.843 177.584 0.022 0.000 1.190 98 A CA 1.817 53.803 52.037 -0.085 0.000 0.617 98 A CB -0.379 18.630 19.000 0.016 0.000 0.827 98 A HN 0.330 nan 8.150 nan 0.000 0.443 99 K N -0.781 119.638 120.400 0.031 0.000 2.103 99 K HA -0.174 4.146 4.320 -0.001 0.000 0.207 99 K C 2.338 178.968 176.600 0.051 0.000 1.048 99 K CA 1.609 57.919 56.287 0.039 0.000 0.930 99 K CB -0.190 32.324 32.500 0.023 0.000 0.716 99 K HN 0.467 nan 8.250 nan 0.000 0.444 100 R N 0.859 121.402 120.500 0.071 0.000 2.115 100 R HA 0.010 4.350 4.340 -0.001 0.000 0.230 100 R C 1.799 178.118 176.300 0.031 0.000 1.111 100 R CA 1.098 57.237 56.100 0.066 0.000 0.976 100 R CB 0.008 30.348 30.300 0.066 0.000 0.870 100 R HN 0.144 nan 8.270 nan 0.000 0.445 101 M N -0.158 119.459 119.600 0.030 0.000 2.682 101 M HA 0.110 4.590 4.480 -0.001 0.000 0.235 101 M C 0.808 177.137 176.300 0.049 0.000 1.114 101 M CA 0.833 56.157 55.300 0.039 0.000 1.053 101 M CB 0.708 33.347 32.600 0.064 0.000 1.599 101 M HN 0.483 nan 8.290 nan 0.000 0.520 102 G N 1.430 110.256 108.800 0.043 0.000 2.203 102 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.263 102 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.263 102 G C 0.021 174.953 174.900 0.054 0.000 1.012 102 G CA 0.218 45.343 45.100 0.042 0.000 0.749 102 G HN 0.455 nan 8.290 nan 0.000 0.512 103 K N -0.002 120.444 120.400 0.076 0.000 2.126 103 K HA 0.536 4.855 4.320 -0.001 0.000 0.257 103 K C 1.261 177.908 176.600 0.078 0.000 1.007 103 K CA 0.209 56.556 56.287 0.099 0.000 0.928 103 K CB 1.319 33.918 32.500 0.165 0.000 1.013 103 K HN 0.507 nan 8.250 nan 0.000 0.473 104 S N -0.641 115.108 115.700 0.080 0.000 2.733 104 S HA 0.113 4.583 4.470 -0.001 0.000 0.247 104 S C -0.182 174.456 174.600 0.063 0.000 1.043 104 S CA -0.521 57.713 58.200 0.057 0.000 1.066 104 S CB 0.316 63.541 63.200 0.042 0.000 1.045 104 S HN 0.619 nan 8.310 nan 0.000 0.586 105 E N 0.898 121.153 120.200 0.092 0.000 2.317 105 E HA 0.612 4.962 4.350 -0.001 0.000 0.270 105 E C -1.555 175.118 176.600 0.123 0.000 0.885 105 E CA -0.956 55.497 56.400 0.089 0.000 0.760 105 E CB 1.821 31.575 29.700 0.088 0.000 1.227 105 E HN 0.104 nan 8.360 nan 0.000 0.434 106 I N 2.566 123.184 120.570 0.080 0.000 2.533 106 I HA 0.378 4.548 4.170 -0.001 0.000 0.290 106 I C -0.562 175.575 176.117 0.034 0.000 1.056 106 I CA -0.719 60.621 61.300 0.066 0.000 1.057 106 I CB 1.619 39.647 38.000 0.045 0.000 1.240 106 I HN 0.542 nan 8.210 nan 0.000 0.423 107 I N 5.136 125.725 120.570 0.030 0.000 2.331 107 I HA 0.679 4.849 4.170 -0.001 0.000 0.292 107 I C 0.263 176.460 176.117 0.133 0.000 0.998 107 I CA -0.159 61.188 61.300 0.078 0.000 1.267 107 I CB 1.619 39.687 38.000 0.114 0.000 1.386 107 I HN 0.687 nan 8.210 nan 0.000 0.476 108 A N 6.000 128.904 122.820 0.139 0.000 2.556 108 A HA 0.762 5.082 4.320 -0.001 0.000 0.294 108 A C -1.094 176.642 177.584 0.254 0.000 1.091 108 A CA -0.620 51.527 52.037 0.184 0.000 0.704 108 A CB 1.821 20.820 19.000 -0.001 0.000 1.300 108 A HN 0.644 nan 8.150 nan 0.000 0.406 109 E N 0.683 121.068 120.200 0.308 0.000 2.227 109 E HA 0.750 5.100 4.350 -0.001 0.000 0.268 109 E C -1.294 175.429 176.600 0.206 0.000 0.907 109 E CA -0.529 56.027 56.400 0.260 0.000 0.786 109 E CB 2.088 31.931 29.700 0.240 0.000 1.191 109 E HN 0.539 nan 8.360 nan 0.000 0.411 110 T N 0.897 115.531 114.554 0.133 0.000 2.889 110 T HA 0.573 4.922 4.350 -0.001 0.000 0.315 110 T C 0.082 174.814 174.700 0.054 0.000 1.291 110 T CA 0.090 62.247 62.100 0.095 0.000 1.028 110 T CB 1.376 70.283 68.868 0.065 0.000 1.235 110 T HN 0.531 nan 8.240 nan 0.000 0.491 111 G N 1.106 109.928 108.800 0.036 0.000 2.760 111 G HA2 0.411 4.370 3.960 -0.001 0.000 0.214 111 G HA3 0.411 4.370 3.960 -0.001 0.000 0.214 111 G C 1.504 176.412 174.900 0.012 0.000 1.212 111 G CA 0.722 45.835 45.100 0.022 0.000 0.858 111 G HN 0.891 nan 8.290 nan 0.000 0.611 112 A N -0.871 121.954 122.820 0.009 0.000 2.072 112 A HA 0.472 4.791 4.320 -0.001 0.000 0.216 112 A C 1.934 179.521 177.584 0.005 0.000 1.156 112 A CA 1.738 53.777 52.037 0.003 0.000 0.701 112 A CB -0.223 18.777 19.000 0.000 0.000 0.816 112 A HN 1.740 nan 8.150 nan 0.000 0.458 113 G N -1.577 107.230 108.800 0.011 0.000 2.296 113 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.188 113 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.188 113 G C 0.967 175.867 174.900 -0.001 0.000 1.000 113 G CA 0.817 45.919 45.100 0.004 0.000 0.672 113 G HN 0.402 nan 8.290 nan 0.000 0.483 114 Q N 0.423 120.226 119.800 0.005 0.000 2.096 114 Q HA -0.100 4.239 4.340 -0.001 0.000 0.204 114 Q C 1.982 177.982 176.000 -0.000 0.000 0.982 114 Q CA 2.779 58.580 55.803 -0.003 0.000 0.850 114 Q CB -0.448 28.288 28.738 -0.004 0.000 0.901 114 Q HN 0.790 nan 8.270 nan 0.000 0.422 115 H N -1.043 117.990 119.070 -0.062 0.000 2.428 115 H HA 0.124 4.679 4.556 -0.001 0.000 0.296 115 H C 1.605 176.900 175.328 -0.055 0.000 1.062 115 H CA 1.504 57.508 56.048 -0.073 0.000 1.350 115 H CB -0.471 29.244 29.762 -0.079 0.000 1.403 115 H HN 0.337 nan 8.280 nan 0.000 0.533 116 G N 0.544 109.288 108.800 -0.095 0.000 2.628 116 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.217 116 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.217 116 G C 1.776 176.591 174.900 -0.143 0.000 1.240 116 G CA 2.241 47.267 45.100 -0.123 0.000 0.792 116 G HN 0.367 nan 8.290 nan 0.000 0.593 117 V N 1.900 121.755 119.914 -0.098 0.000 2.257 117 V HA -0.349 3.771 4.120 -0.001 0.000 0.257 117 V C 3.315 179.337 176.094 -0.119 0.000 1.077 117 V CA 2.820 65.059 62.300 -0.101 0.000 1.063 117 V CB -1.451 30.328 31.823 -0.074 0.000 0.664 117 V HN 0.583 nan 8.190 nan 0.000 0.450 118 A N -1.095 121.634 122.820 -0.151 0.000 1.933 118 A HA -0.196 4.124 4.320 -0.001 0.000 0.218 118 A C 2.435 179.928 177.584 -0.152 0.000 1.175 118 A CA 2.307 54.260 52.037 -0.140 0.000 0.628 118 A CB -0.611 18.315 19.000 -0.123 0.000 0.814 118 A HN 0.513 nan 8.150 nan 0.000 0.444 119 S N -0.903 114.628 115.700 -0.281 0.000 2.425 119 S HA 0.182 4.651 4.470 -0.001 0.000 0.225 119 S C 2.232 176.757 174.600 -0.124 0.000 1.024 119 S CA 0.751 58.804 58.200 -0.245 0.000 0.951 119 S CB -0.231 62.731 63.200 -0.396 0.000 0.796 119 S HN 0.745 nan 8.310 nan 0.000 0.498 120 A N 1.995 124.741 122.820 -0.123 0.000 1.902 120 A HA -0.076 4.244 4.320 -0.001 0.000 0.217 120 A C 2.102 179.661 177.584 -0.042 0.000 1.181 120 A CA 1.668 53.659 52.037 -0.075 0.000 0.623 120 A CB -0.762 18.190 19.000 -0.081 0.000 0.818 120 A HN 0.551 nan 8.150 nan 0.000 0.443 121 L N -1.977 119.232 121.223 -0.024 0.000 2.201 121 L HA 0.181 4.521 4.340 -0.001 0.000 0.212 121 L C 2.252 179.162 176.870 0.067 0.000 1.105 121 L CA 2.068 56.940 54.840 0.053 0.000 0.775 121 L CB -1.015 41.103 42.059 0.099 0.000 0.913 121 L HN 0.177 nan 8.230 nan 0.000 0.440 122 A N -0.657 122.178 122.820 0.025 0.000 1.970 122 A HA -0.008 4.311 4.320 -0.001 0.000 0.216 122 A C 2.393 179.955 177.584 -0.036 0.000 1.170 122 A CA 1.384 53.422 52.037 0.001 0.000 0.645 122 A CB -0.701 18.303 19.000 0.007 0.000 0.816 122 A HN 0.500 nan 8.150 nan 0.000 0.447 123 S N -0.269 115.415 115.700 -0.027 0.000 2.387 123 S HA 0.069 4.539 4.470 -0.001 0.000 0.226 123 S C 2.308 176.888 174.600 -0.032 0.000 1.026 123 S CA 0.926 59.111 58.200 -0.026 0.000 0.972 123 S CB -0.301 62.883 63.200 -0.027 0.000 0.814 123 S HN 0.747 nan 8.310 nan 0.000 0.477 124 A N 1.498 124.302 122.820 -0.027 0.000 1.877 124 A HA -0.079 4.240 4.320 -0.001 0.000 0.216 124 A C 2.109 179.667 177.584 -0.045 0.000 1.186 124 A CA 1.507 53.529 52.037 -0.025 0.000 0.620 124 A CB -0.816 18.182 19.000 -0.004 0.000 0.822 124 A HN 0.445 nan 8.150 nan 0.000 0.443 125 L N -0.741 120.433 121.223 -0.082 0.000 2.083 125 L HA -0.037 4.302 4.340 -0.001 0.000 0.209 125 L C 1.847 178.629 176.870 -0.147 0.000 1.083 125 L CA 1.773 56.512 54.840 -0.168 0.000 0.752 125 L CB -0.231 41.589 42.059 -0.398 0.000 0.899 125 L HN 0.366 nan 8.230 nan 0.000 0.433 126 L N -0.757 120.397 121.223 -0.115 0.000 2.640 126 L HA 0.347 4.687 4.340 -0.001 0.000 0.230 126 L C 1.196 178.034 176.870 -0.053 0.000 1.123 126 L CA 0.396 55.180 54.840 -0.093 0.000 0.900 126 L CB -0.224 41.782 42.059 -0.088 0.000 1.146 126 L HN 0.465 nan 8.230 nan 0.000 0.484 127 G N 1.077 109.850 108.800 -0.044 0.000 2.182 127 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.248 127 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.248 127 G C -0.145 174.748 174.900 -0.012 0.000 1.042 127 G CA -0.169 44.914 45.100 -0.027 0.000 0.775 127 G HN 0.216 nan 8.290 nan 0.000 0.501 128 L N -0.580 120.637 121.223 -0.009 0.000 2.334 128 L HA 0.581 4.921 4.340 -0.001 0.000 0.275 128 L C 0.725 177.597 176.870 0.003 0.000 1.036 128 L CA -0.982 53.862 54.840 0.006 0.000 0.807 128 L CB 1.678 43.749 42.059 0.020 0.000 1.231 128 L HN 0.079 nan 8.230 nan 0.000 0.438 129 K N 2.018 122.425 120.400 0.011 0.000 2.262 129 K HA 0.297 4.617 4.320 -0.001 0.000 0.282 129 K C -1.206 175.395 176.600 0.001 0.000 1.066 129 K CA -0.403 55.886 56.287 0.003 0.000 0.901 129 K CB 1.047 33.554 32.500 0.011 0.000 1.089 129 K HN 0.663 nan 8.250 nan 0.000 0.476 130 C N 6.542 125.831 119.300 -0.018 0.000 2.303 130 C HA 0.550 5.009 4.460 -0.001 0.000 0.326 130 C C -0.555 174.399 174.990 -0.060 0.000 1.285 130 C CA -0.646 58.350 59.018 -0.035 0.000 1.675 130 C CB -0.313 27.401 27.740 -0.043 0.000 2.289 130 C HN 1.000 nan 8.230 nan 0.000 0.512 131 R N 5.699 126.150 120.500 -0.082 0.000 2.686 131 R HA 0.851 5.190 4.340 -0.001 0.000 0.283 131 R C -1.640 174.526 176.300 -0.223 0.000 0.978 131 R CA -0.773 55.234 56.100 -0.155 0.000 0.897 131 R CB 1.180 31.378 30.300 -0.170 0.000 1.192 131 R HN 0.642 nan 8.270 nan 0.000 0.457 132 I N 2.094 122.493 120.570 -0.285 0.000 2.646 132 I HA 0.411 4.581 4.170 -0.001 0.000 0.299 132 I C -1.168 174.710 176.117 -0.398 0.000 1.036 132 I CA -1.291 59.857 61.300 -0.253 0.000 1.074 132 I CB 2.089 40.005 38.000 -0.140 0.000 1.258 132 I HN 0.544 nan 8.210 nan 0.000 0.430 133 Y N 5.108 125.418 120.300 0.016 0.000 2.376 133 Y HA 0.640 5.190 4.550 -0.001 0.000 0.340 133 Y C -0.216 175.685 175.900 0.001 0.000 0.965 133 Y CA -0.685 57.417 58.100 0.004 0.000 1.078 133 Y CB 2.103 40.569 38.460 0.009 0.000 1.193 133 Y HN 0.381 nan 8.280 nan 0.000 0.452 134 M N 2.150 121.825 119.600 0.125 0.000 2.326 134 M HA 0.594 5.074 4.480 -0.001 0.000 0.292 134 M C -0.152 176.157 176.300 0.016 0.000 1.081 134 M CA -0.630 54.702 55.300 0.052 0.000 0.919 134 M CB 1.540 34.149 32.600 0.015 0.000 1.634 134 M HN 0.829 nan 8.290 nan 0.000 0.451 135 G N 1.961 110.765 108.800 0.006 0.000 2.432 135 G HA2 0.364 4.324 3.960 -0.001 0.000 0.239 135 G HA3 0.364 4.324 3.960 -0.001 0.000 0.239 135 G C 0.786 175.646 174.900 -0.066 0.000 1.291 135 G CA 0.233 45.312 45.100 -0.034 0.000 0.863 135 G HN 1.049 nan 8.290 nan 0.000 0.560 136 A N 2.289 125.025 122.820 -0.141 0.000 1.948 136 A HA -0.119 4.201 4.320 -0.001 0.000 0.220 136 A C 2.318 179.882 177.584 -0.033 0.000 1.177 136 A CA 1.995 53.959 52.037 -0.121 0.000 0.636 136 A CB -0.314 18.588 19.000 -0.164 0.000 0.815 136 A HN 0.706 nan 8.150 nan 0.000 0.449 137 K N -0.660 119.729 120.400 -0.018 0.000 2.063 137 K HA -0.169 4.150 4.320 -0.001 0.000 0.208 137 K C 1.479 178.078 176.600 -0.003 0.000 1.048 137 K CA 1.582 57.870 56.287 0.000 0.000 0.928 137 K CB -0.188 32.316 32.500 0.007 0.000 0.713 137 K HN 0.410 nan 8.250 nan 0.000 0.442 138 D N 0.112 120.507 120.400 -0.008 0.000 2.144 138 D HA -0.105 4.535 4.640 -0.001 0.000 0.200 138 D C 1.906 178.201 176.300 -0.009 0.000 0.978 138 D CA 0.642 54.639 54.000 -0.005 0.000 0.833 138 D CB -0.182 40.616 40.800 -0.002 0.000 0.961 138 D HN -0.084 nan 8.370 nan 0.000 0.470 139 V N 1.141 121.046 119.914 -0.014 0.000 2.217 139 V HA -0.317 3.803 4.120 -0.001 0.000 0.248 139 V C 2.489 178.578 176.094 -0.008 0.000 1.050 139 V CA 2.288 64.581 62.300 -0.012 0.000 1.007 139 V CB -0.668 31.144 31.823 -0.017 0.000 0.639 139 V HN 0.160 nan 8.190 nan 0.000 0.452 140 E N 0.691 120.888 120.200 -0.005 0.000 2.130 140 E HA -0.251 4.099 4.350 -0.001 0.000 0.196 140 E C 2.168 178.757 176.600 -0.019 0.000 0.998 140 E CA 1.691 58.087 56.400 -0.006 0.000 0.806 140 E CB -0.265 29.438 29.700 0.005 0.000 0.738 140 E HN 0.683 nan 8.360 nan 0.000 0.459 141 R N -0.397 120.092 120.500 -0.018 0.000 2.320 141 R HA 0.065 4.405 4.340 -0.001 0.000 0.211 141 R C 0.042 176.314 176.300 -0.046 0.000 0.931 141 R CA 0.238 56.320 56.100 -0.031 0.000 1.071 141 R CB 0.331 30.620 30.300 -0.019 0.000 1.025 141 R HN 0.121 nan 8.270 nan 0.000 0.495 142 Q N 0.757 120.536 119.800 -0.036 0.000 2.227 142 Q HA 0.197 4.536 4.340 -0.001 0.000 0.332 142 Q C 0.093 176.081 176.000 -0.021 0.000 0.878 142 Q CA -0.083 55.700 55.803 -0.033 0.000 1.120 142 Q CB 1.778 30.506 28.738 -0.016 0.000 1.315 142 Q HN 0.239 nan 8.270 nan 0.000 0.414 143 S N 0.683 116.362 115.700 -0.035 0.000 2.419 143 S HA -0.091 4.379 4.470 -0.001 0.000 0.235 143 S C -0.892 173.719 174.600 0.019 0.000 1.019 143 S CA 0.933 59.123 58.200 -0.017 0.000 0.982 143 S CB -0.935 62.233 63.200 -0.053 0.000 0.789 143 S HN 0.318 nan 8.310 nan 0.000 0.490 144 P HA -0.051 nan 4.420 nan 0.000 0.210 144 P C 1.231 178.589 177.300 0.096 0.000 1.189 144 P CA 0.983 64.117 63.100 0.057 0.000 0.920 144 P CB -0.163 31.544 31.700 0.013 0.000 0.782 145 N N -0.480 118.246 118.700 0.044 0.000 2.060 145 N HA -0.142 4.598 4.740 -0.001 0.000 0.195 145 N C 1.838 177.371 175.510 0.039 0.000 1.028 145 N CA 1.134 54.202 53.050 0.029 0.000 0.861 145 N CB -1.359 37.133 38.487 0.007 0.000 1.029 145 N HN -0.050 nan 8.380 nan 0.000 0.428 146 V N 1.074 121.021 119.914 0.055 0.000 2.282 146 V HA -0.242 3.878 4.120 -0.001 0.000 0.249 146 V C 2.074 178.240 176.094 0.121 0.000 1.057 146 V CA 1.608 63.947 62.300 0.065 0.000 1.032 146 V CB -0.630 31.227 31.823 0.057 0.000 0.645 146 V HN 0.182 nan 8.190 nan 0.000 0.447 147 F N 1.097 121.033 119.950 -0.023 0.000 2.186 147 F HA -0.084 4.442 4.527 -0.001 0.000 0.299 147 F C 2.501 178.293 175.800 -0.014 0.000 1.090 147 F CA 1.403 59.393 58.000 -0.017 0.000 1.307 147 F CB -0.440 38.552 39.000 -0.014 0.000 1.019 147 F HN 0.019 nan 8.300 nan 0.000 0.489 148 R N -0.398 120.046 120.500 -0.094 0.000 2.091 148 R HA -0.208 4.131 4.340 -0.001 0.000 0.238 148 R C 2.303 178.497 176.300 -0.176 0.000 1.136 148 R CA 2.034 58.018 56.100 -0.193 0.000 0.959 148 R CB -0.543 29.717 30.300 -0.066 0.000 0.856 148 R HN 0.346 nan 8.270 nan 0.000 0.437 149 M N -0.260 119.280 119.600 -0.101 0.000 2.229 149 M HA -0.115 4.365 4.480 -0.001 0.000 0.264 149 M C 2.221 178.455 176.300 -0.110 0.000 1.063 149 M CA 1.497 56.742 55.300 -0.092 0.000 1.114 149 M CB -0.076 32.488 32.600 -0.061 0.000 1.387 149 M HN 0.093 nan 8.290 nan 0.000 0.420 150 R N 0.278 120.706 120.500 -0.121 0.000 2.090 150 R HA -0.030 4.310 4.340 -0.001 0.000 0.228 150 R C 2.097 178.290 176.300 -0.179 0.000 1.110 150 R CA 1.034 57.066 56.100 -0.113 0.000 0.973 150 R CB -0.513 29.758 30.300 -0.049 0.000 0.869 150 R HN 0.368 nan 8.270 nan 0.000 0.440 151 L N 0.347 121.363 121.223 -0.344 0.000 2.103 151 L HA -0.239 4.101 4.340 -0.001 0.000 0.215 151 L C 2.271 179.038 176.870 -0.172 0.000 1.080 151 L CA 1.530 56.182 54.840 -0.313 0.000 0.764 151 L CB -0.312 41.484 42.059 -0.438 0.000 0.890 151 L HN 0.237 nan 8.230 nan 0.000 0.435 152 M N -1.210 118.308 119.600 -0.137 0.000 2.431 152 M HA 0.166 4.646 4.480 -0.001 0.000 0.237 152 M C 1.210 177.473 176.300 -0.061 0.000 1.130 152 M CA 0.702 55.953 55.300 -0.081 0.000 1.002 152 M CB 0.598 33.161 32.600 -0.061 0.000 1.524 152 M HN 0.452 nan 8.290 nan 0.000 0.482 153 G N 0.756 109.513 108.800 -0.070 0.000 2.159 153 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.227 153 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.227 153 G C 0.145 175.016 174.900 -0.049 0.000 0.986 153 G CA 0.018 45.087 45.100 -0.051 0.000 0.651 153 G HN 0.639 nan 8.290 nan 0.000 0.523 154 A N -0.070 122.714 122.820 -0.059 0.000 2.351 154 A HA 0.663 4.982 4.320 -0.001 0.000 0.257 154 A C 0.439 177.987 177.584 -0.060 0.000 1.087 154 A CA 0.452 52.453 52.037 -0.061 0.000 0.798 154 A CB 0.563 19.520 19.000 -0.073 0.000 1.033 154 A HN 0.638 nan 8.150 nan 0.000 0.488 155 E N 1.273 121.432 120.200 -0.067 0.000 2.200 155 E HA 0.468 4.817 4.350 -0.001 0.000 0.283 155 E C -1.426 175.114 176.600 -0.100 0.000 1.015 155 E CA -0.400 55.959 56.400 -0.069 0.000 0.819 155 E CB 0.961 30.623 29.700 -0.064 0.000 1.081 155 E HN 0.337 nan 8.360 nan 0.000 0.397 156 V N 6.721 126.588 119.914 -0.078 0.000 2.370 156 V HA 0.335 4.454 4.120 -0.001 0.000 0.283 156 V C -0.132 175.908 176.094 -0.090 0.000 1.023 156 V CA -0.548 61.697 62.300 -0.091 0.000 0.857 156 V CB 1.214 33.009 31.823 -0.046 0.000 0.985 156 V HN 0.616 nan 8.190 nan 0.000 0.443 157 I N 8.040 128.519 120.570 -0.152 0.000 2.355 157 I HA 0.418 4.587 4.170 -0.001 0.000 0.288 157 I C -2.500 173.630 176.117 0.022 0.000 0.999 157 I CA -1.943 59.318 61.300 -0.064 0.000 1.163 157 I CB 2.123 40.029 38.000 -0.158 0.000 1.316 157 I HN 0.440 nan 8.210 nan 0.000 0.454 158 P HA 0.236 nan 4.420 nan 0.000 0.285 158 P C -0.889 176.303 177.300 -0.180 0.000 1.259 158 P CA -0.363 62.674 63.100 -0.106 0.000 0.794 158 P CB 1.151 32.722 31.700 -0.214 0.000 0.940 159 V N 4.544 124.348 119.914 -0.183 0.000 2.357 159 V HA 0.158 4.277 4.120 -0.001 0.000 0.284 159 V C 1.111 177.061 176.094 -0.241 0.000 1.018 159 V CA -0.261 61.959 62.300 -0.133 0.000 0.841 159 V CB 0.801 32.615 31.823 -0.014 0.000 0.991 159 V HN 0.678 nan 8.190 nan 0.000 0.437 160 H N 1.242 120.333 119.070 0.034 0.000 2.544 160 H HA 0.080 4.636 4.556 -0.001 0.000 0.269 160 H C 1.266 176.601 175.328 0.011 0.000 0.970 160 H CA 0.437 56.498 56.048 0.021 0.000 1.219 160 H CB 0.441 30.215 29.762 0.021 0.000 1.421 160 H HN 0.641 nan 8.280 nan 0.000 0.555 161 S N 0.327 116.085 115.700 0.096 0.000 2.573 161 S HA 0.325 4.794 4.470 -0.001 0.000 0.277 161 S C 1.379 175.990 174.600 0.019 0.000 1.346 161 S CA 0.007 58.236 58.200 0.048 0.000 1.034 161 S CB 1.386 64.600 63.200 0.023 0.000 0.879 161 S HN 0.669 nan 8.310 nan 0.000 0.528 162 G N 1.953 110.758 108.800 0.009 0.000 2.591 162 G HA2 -0.370 3.590 3.960 -0.001 0.000 0.298 162 G HA3 -0.370 3.590 3.960 -0.001 0.000 0.298 162 G C 0.993 175.887 174.900 -0.009 0.000 1.195 162 G CA 1.027 46.119 45.100 -0.012 0.000 0.989 162 G HN 1.898 nan 8.290 nan 0.000 0.551 163 S N 0.347 116.033 115.700 -0.022 0.000 2.558 163 S HA 0.477 4.946 4.470 -0.001 0.000 0.217 163 S C 1.800 176.395 174.600 -0.008 0.000 0.975 163 S CA 1.511 59.700 58.200 -0.018 0.000 0.912 163 S CB 0.133 63.313 63.200 -0.032 0.000 0.776 163 S HN 2.677 nan 8.310 nan 0.000 0.526 164 A N 0.404 123.219 122.820 -0.009 0.000 2.905 164 A HA -0.144 4.175 4.320 -0.001 0.000 0.260 164 A C 0.897 178.471 177.584 -0.017 0.000 1.398 164 A CA 1.164 53.193 52.037 -0.015 0.000 0.840 164 A CB -2.770 16.231 19.000 0.002 0.000 1.059 164 A HN 1.209 nan 8.150 nan 0.000 0.647 165 T N -4.539 110.005 114.554 -0.016 0.000 2.675 165 T HA 0.647 4.996 4.350 -0.001 0.000 0.241 165 T C 1.226 175.921 174.700 -0.007 0.000 0.949 165 T CA 0.090 62.184 62.100 -0.011 0.000 1.077 165 T CB -0.142 68.720 68.868 -0.009 0.000 1.797 165 T HN 1.252 nan 8.240 nan 0.000 0.551 166 L N 1.544 122.766 121.223 -0.002 0.000 2.093 166 L HA 0.145 4.484 4.340 -0.001 0.000 0.208 166 L C 2.543 179.407 176.870 -0.011 0.000 1.085 166 L CA 2.140 56.987 54.840 0.012 0.000 0.755 166 L CB -1.234 40.851 42.059 0.043 0.000 0.904 166 L HN 0.835 nan 8.230 nan 0.000 0.435 167 K N -1.411 118.969 120.400 -0.033 0.000 2.148 167 K HA -0.132 4.188 4.320 -0.001 0.000 0.204 167 K C 1.447 178.048 176.600 0.000 0.000 1.050 167 K CA 1.618 57.881 56.287 -0.040 0.000 0.942 167 K CB -0.610 31.857 32.500 -0.055 0.000 0.724 167 K HN 0.385 nan 8.250 nan 0.000 0.446 168 D N 1.560 121.954 120.400 -0.011 0.000 2.149 168 D HA -0.060 4.580 4.640 -0.001 0.000 0.201 168 D C 2.124 178.414 176.300 -0.016 0.000 0.972 168 D CA 1.222 55.217 54.000 -0.008 0.000 0.835 168 D CB -0.061 40.729 40.800 -0.016 0.000 0.966 168 D HN 0.385 nan 8.370 nan 0.000 0.476 169 A N 1.307 124.124 122.820 -0.004 0.000 1.884 169 A HA -0.258 4.062 4.320 -0.001 0.000 0.219 169 A C 2.589 180.172 177.584 -0.002 0.000 1.197 169 A CA 1.612 53.659 52.037 0.016 0.000 0.637 169 A CB -1.199 17.847 19.000 0.076 0.000 0.827 169 A HN 0.345 nan 8.150 nan 0.000 0.450 170 C N -0.467 118.823 119.300 -0.017 0.000 2.403 170 C HA -0.136 4.323 4.460 -0.001 0.000 0.277 170 C C 2.707 177.722 174.990 0.041 0.000 1.248 170 C CA 1.302 60.312 59.018 -0.015 0.000 1.762 170 C CB -1.578 25.936 27.740 -0.376 0.000 2.014 170 C HN 0.669 nan 8.230 nan 0.000 0.486 171 N N 0.727 119.443 118.700 0.026 0.000 2.106 171 N HA -0.124 4.615 4.740 -0.001 0.000 0.188 171 N C 1.685 177.146 175.510 -0.082 0.000 1.029 171 N CA 1.289 54.363 53.050 0.040 0.000 0.848 171 N CB -0.610 37.910 38.487 0.055 0.000 1.007 171 N HN 0.568 nan 8.380 nan 0.000 0.423 172 E N 0.855 120.942 120.200 -0.187 0.000 2.204 172 E HA 0.060 4.410 4.350 -0.001 0.000 0.194 172 E C 1.696 177.930 176.600 -0.610 0.000 0.989 172 E CA 0.805 56.945 56.400 -0.434 0.000 0.824 172 E CB -0.209 29.092 29.700 -0.665 0.000 0.756 172 E HN 0.315 nan 8.360 nan 0.000 0.477 173 A N 0.613 123.171 122.820 -0.436 0.000 1.865 173 A HA -0.178 4.142 4.320 -0.001 0.000 0.217 173 A C 2.195 179.537 177.584 -0.403 0.000 1.191 173 A CA 1.547 53.331 52.037 -0.422 0.000 0.623 173 A CB -0.857 17.812 19.000 -0.552 0.000 0.826 173 A HN 0.349 nan 8.150 nan 0.000 0.444 174 L N -1.277 119.774 121.223 -0.287 0.000 2.265 174 L HA -0.164 4.176 4.340 -0.001 0.000 0.215 174 L C 2.778 179.633 176.870 -0.025 0.000 1.117 174 L CA 1.167 55.941 54.840 -0.111 0.000 0.782 174 L CB -0.482 41.572 42.059 -0.007 0.000 0.914 174 L HN 0.403 nan 8.230 nan 0.000 0.441 175 R N -0.280 120.181 120.500 -0.065 0.000 2.119 175 R HA -0.131 4.208 4.340 -0.001 0.000 0.222 175 R C 1.903 178.205 176.300 0.003 0.000 1.088 175 R CA 1.285 57.365 56.100 -0.032 0.000 0.984 175 R CB -0.150 30.107 30.300 -0.072 0.000 0.884 175 R HN 0.298 nan 8.270 nan 0.000 0.447 176 D N -0.272 120.126 120.400 -0.004 0.000 2.240 176 D HA -0.153 4.486 4.640 -0.001 0.000 0.206 176 D C 1.538 177.970 176.300 0.221 0.000 0.963 176 D CA 0.458 54.520 54.000 0.105 0.000 0.863 176 D CB -0.090 40.803 40.800 0.156 0.000 0.973 176 D HN 0.122 nan 8.370 nan 0.000 0.501 177 W N 1.765 123.065 121.300 -0.000 0.000 2.374 177 W HA 0.023 4.683 4.660 -0.000 0.000 0.288 177 W C -1.217 175.409 176.519 0.178 0.000 1.218 177 W CA 0.697 58.084 57.345 0.071 0.000 1.245 177 W CB -1.286 28.176 29.460 0.003 0.000 1.126 177 W HN 0.175 nan 8.180 nan 0.000 0.545 178 P HA -0.034 nan 4.420 nan 0.000 0.219 178 P C 1.749 179.161 177.300 0.187 0.000 1.150 178 P CA 2.461 65.634 63.100 0.121 0.000 0.814 178 P CB -0.598 31.127 31.700 0.041 0.000 0.787 179 G N -0.320 108.559 108.800 0.132 0.000 2.625 179 G HA2 -0.112 3.848 3.960 -0.001 0.000 0.214 179 G HA3 -0.112 3.848 3.960 -0.001 0.000 0.214 179 G C 1.070 176.002 174.900 0.054 0.000 1.132 179 G CA 1.068 46.219 45.100 0.084 0.000 0.782 179 G HN 0.466 nan 8.290 nan 0.000 0.538 180 S N -1.378 114.382 115.700 0.100 0.000 2.904 180 S HA 0.096 4.566 4.470 -0.001 0.000 0.260 180 S C 1.345 176.005 174.600 0.100 0.000 1.000 180 S CA -0.006 58.250 58.200 0.092 0.000 1.274 180 S CB -0.668 62.653 63.200 0.202 0.000 1.196 180 S HN 0.490 nan 8.310 nan 0.000 0.678 181 Y N 1.102 121.424 120.300 0.037 0.000 2.583 181 Y HA 0.424 4.974 4.550 -0.001 0.000 0.293 181 Y C 1.824 177.770 175.900 0.077 0.000 1.157 181 Y CA 0.486 58.597 58.100 0.018 0.000 1.315 181 Y CB -0.299 37.797 38.460 -0.608 0.000 1.021 181 Y HN 0.407 nan 8.280 nan 0.000 0.536 182 E N 1.398 121.299 120.200 -0.498 0.000 2.274 182 E HA -0.113 4.237 4.350 -0.001 0.000 0.194 182 E C 0.951 177.542 176.600 -0.015 0.000 0.996 182 E CA 1.578 57.828 56.400 -0.251 0.000 0.840 182 E CB 0.094 29.623 29.700 -0.286 0.000 0.772 182 E HN 0.629 nan 8.360 nan 0.000 0.491 183 T N -2.600 111.969 114.554 0.025 0.000 3.040 183 T HA 0.536 4.886 4.350 -0.001 0.000 0.266 183 T C 0.108 174.905 174.700 0.162 0.000 1.005 183 T CA -0.077 62.072 62.100 0.081 0.000 0.906 183 T CB 1.084 69.986 68.868 0.057 0.000 1.082 183 T HN 0.167 nan 8.240 nan 0.000 0.531 184 A N 1.480 124.455 122.820 0.257 0.000 2.343 184 A HA 0.701 5.020 4.320 -0.001 0.000 0.316 184 A C -1.155 176.737 177.584 0.514 0.000 1.104 184 A CA -0.706 51.526 52.037 0.324 0.000 0.768 184 A CB 0.907 20.089 19.000 0.303 0.000 1.213 184 A HN 0.526 nan 8.150 nan 0.000 0.456 185 H N 1.359 120.579 119.070 0.250 0.000 2.457 185 H HA 0.540 5.096 4.556 -0.001 0.000 0.335 185 H C -1.684 173.621 175.328 -0.038 0.000 1.115 185 H CA -0.729 55.461 56.048 0.236 0.000 1.219 185 H CB 0.911 30.779 29.762 0.176 0.000 1.471 185 H HN 0.567 nan 8.280 nan 0.000 0.491 186 Y N 5.946 125.463 120.300 -1.305 0.000 2.383 186 Y HA 0.271 4.821 4.550 -0.001 0.000 0.344 186 Y C -0.832 174.435 175.900 -1.056 0.000 0.986 186 Y CA -1.322 55.996 58.100 -1.303 0.000 1.175 186 Y CB 0.422 37.664 38.460 -2.031 0.000 1.152 186 Y HN 0.769 nan 8.280 nan 0.000 0.511 187 M N 9.073 128.199 119.600 -0.790 0.000 2.208 187 M HA 0.325 4.805 4.480 -0.001 0.000 0.352 187 M C -1.601 174.387 176.300 -0.520 0.000 1.137 187 M CA -0.487 54.535 55.300 -0.464 0.000 1.091 187 M CB 0.110 32.679 32.600 -0.053 0.000 1.309 187 M HN 0.756 nan 8.290 nan 0.000 0.408 188 L N 3.131 123.791 121.223 -0.939 0.000 2.417 188 L HA 0.433 4.773 4.340 -0.001 0.000 0.268 188 L C 1.053 177.575 176.870 -0.581 0.000 1.158 188 L CA 0.145 54.421 54.840 -0.939 0.000 0.819 188 L CB 1.174 42.410 42.059 -1.372 0.000 1.112 188 L HN 0.850 nan 8.230 nan 0.000 0.458 189 G N 1.441 109.782 108.800 -0.766 0.000 3.393 189 G HA2 0.151 4.111 3.960 -0.001 0.000 0.255 189 G HA3 0.151 4.111 3.960 -0.001 0.000 0.255 189 G C 0.133 174.700 174.900 -0.555 0.000 1.097 189 G CA 0.250 44.573 45.100 -1.295 0.000 0.780 189 G HN 0.573 nan 8.290 nan 0.000 0.540 190 T N -1.489 112.841 114.554 -0.374 0.000 2.778 190 T HA 0.544 4.893 4.350 -0.001 0.000 0.293 190 T C -0.396 174.216 174.700 -0.147 0.000 1.144 190 T CA 0.264 62.207 62.100 -0.261 0.000 1.010 190 T CB 1.366 69.990 68.868 -0.407 0.000 1.325 190 T HN 0.207 nan 8.240 nan 0.000 0.515 191 A N 1.036 123.802 122.820 -0.090 0.000 3.019 191 A HA 0.731 5.050 4.320 -0.001 0.000 0.262 191 A C 0.542 178.120 177.584 -0.009 0.000 1.509 191 A CA 0.366 52.381 52.037 -0.036 0.000 1.159 191 A CB -1.457 17.526 19.000 -0.029 0.000 1.042 191 A HN 1.093 nan 8.150 nan 0.000 0.641 192 A N -0.961 121.859 122.820 -0.000 0.000 2.566 192 A HA 0.970 5.290 4.320 -0.001 0.000 0.291 192 A C 0.605 178.218 177.584 0.048 0.000 1.278 192 A CA -0.100 52.007 52.037 0.116 0.000 0.711 192 A CB 0.080 19.217 19.000 0.230 0.000 1.332 192 A HN 2.247 nan 8.150 nan 0.000 0.478 193 G N -1.390 107.403 108.800 -0.012 0.000 2.660 193 G HA2 0.037 3.997 3.960 -0.001 0.000 0.215 193 G HA3 0.037 3.997 3.960 -0.001 0.000 0.215 193 G C -2.979 171.784 174.900 -0.227 0.000 1.345 193 G CA -0.214 44.473 45.100 -0.689 0.000 0.877 193 G HN 1.003 nan 8.290 nan 0.000 0.549 194 P HA 0.256 nan 4.420 nan 0.000 0.275 194 P C -0.164 177.182 177.300 0.077 0.000 1.228 194 P CA -0.011 63.089 63.100 -0.000 0.000 0.786 194 P CB 0.663 32.367 31.700 0.006 0.000 0.927 195 H N 4.950 123.975 119.070 -0.076 0.000 3.094 195 H HA 0.013 4.569 4.556 -0.001 0.000 0.320 195 H C -1.433 173.808 175.328 -0.145 0.000 1.000 195 H CA -0.511 55.464 56.048 -0.123 0.000 1.413 195 H CB 0.282 29.927 29.762 -0.194 0.000 1.405 195 H HN 0.272 nan 8.280 nan 0.000 0.586 196 P HA -0.019 nan 4.420 nan 0.000 0.268 196 P C 0.414 177.342 177.300 -0.619 0.000 1.329 196 P CA 0.252 62.642 63.100 -1.183 0.000 0.899 196 P CB 0.177 31.208 31.700 -1.114 0.000 1.378 197 Y N 1.724 121.837 120.300 -0.313 0.000 2.181 197 Y HA -0.078 4.471 4.550 -0.001 0.000 0.288 197 Y C -0.276 175.501 175.900 -0.206 0.000 1.146 197 Y CA 2.021 59.967 58.100 -0.257 0.000 1.164 197 Y CB -2.258 36.077 38.460 -0.209 0.000 0.982 197 Y HN 0.158 nan 8.280 nan 0.000 0.515 198 P HA -0.113 nan 4.420 nan 0.000 0.217 198 P C 1.544 178.858 177.300 0.024 0.000 1.150 198 P CA 2.186 65.324 63.100 0.063 0.000 0.832 198 P CB -0.002 31.843 31.700 0.243 0.000 0.787 199 T N -0.839 113.704 114.554 -0.019 0.000 2.770 199 T HA -0.021 4.329 4.350 -0.001 0.000 0.263 199 T C 1.769 176.233 174.700 -0.393 0.000 1.039 199 T CA 0.867 62.923 62.100 -0.072 0.000 1.142 199 T CB -0.775 68.035 68.868 -0.097 0.000 0.868 199 T HN 0.031 nan 8.240 nan 0.000 0.435 200 I N 0.828 120.951 120.570 -0.744 0.000 2.226 200 I HA -0.154 4.015 4.170 -0.001 0.000 0.245 200 I C 2.412 178.180 176.117 -0.582 0.000 1.100 200 I CA 0.965 61.568 61.300 -1.163 0.000 1.374 200 I CB -0.262 37.062 38.000 -1.126 0.000 1.057 200 I HN 0.091 nan 8.210 nan 0.000 0.413 201 V N 0.860 120.618 119.914 -0.260 0.000 2.358 201 V HA -0.278 3.842 4.120 -0.001 0.000 0.246 201 V C 2.620 178.726 176.094 0.021 0.000 1.047 201 V CA 1.900 64.184 62.300 -0.027 0.000 1.035 201 V CB -0.802 31.020 31.823 -0.002 0.000 0.658 201 V HN 0.444 nan 8.190 nan 0.000 0.452 202 R N 0.122 120.611 120.500 -0.017 0.000 2.103 202 R HA -0.210 4.129 4.340 -0.001 0.000 0.242 202 R C 2.143 178.511 176.300 0.114 0.000 1.142 202 R CA 1.909 58.034 56.100 0.042 0.000 0.960 202 R CB -0.177 30.137 30.300 0.023 0.000 0.858 202 R HN 0.448 nan 8.270 nan 0.000 0.439 203 E N -0.394 119.864 120.200 0.096 0.000 2.299 203 E HA -0.080 4.270 4.350 -0.001 0.000 0.193 203 E C 1.262 178.157 176.600 0.491 0.000 0.998 203 E CA 0.539 57.070 56.400 0.218 0.000 0.851 203 E CB 0.068 29.928 29.700 0.266 0.000 0.795 203 E HN 0.317 nan 8.360 nan 0.000 0.492 204 F N 0.549 120.668 119.950 0.282 0.000 2.732 204 F HA 0.129 4.656 4.527 -0.001 0.000 0.303 204 F C 1.671 177.674 175.800 0.338 0.000 1.110 204 F CA 0.313 58.559 58.000 0.411 0.000 1.355 204 F CB 0.325 39.511 39.000 0.310 0.000 1.081 204 F HN -0.070 nan 8.300 nan 0.000 0.565 205 Q N -0.327 119.704 119.800 0.386 0.000 2.189 205 Q HA 0.117 4.457 4.340 -0.001 0.000 0.223 205 Q C 1.937 178.060 176.000 0.205 0.000 0.828 205 Q CA 0.006 55.967 55.803 0.265 0.000 0.967 205 Q CB 0.351 29.218 28.738 0.215 0.000 1.139 205 Q HN 0.497 nan 8.270 nan 0.000 0.497 206 R N 0.317 120.944 120.500 0.211 0.000 2.276 206 R HA 0.029 4.369 4.340 -0.001 0.000 0.203 206 R C 1.669 178.029 176.300 0.100 0.000 1.017 206 R CA 0.543 56.732 56.100 0.149 0.000 1.010 206 R CB -0.272 30.112 30.300 0.141 0.000 0.900 206 R HN 0.053 nan 8.270 nan 0.000 0.469 207 M N 0.389 120.050 119.600 0.101 0.000 2.476 207 M HA 0.068 4.548 4.480 -0.001 0.000 0.262 207 M C 1.731 178.060 176.300 0.048 0.000 1.079 207 M CA 0.969 56.297 55.300 0.046 0.000 1.104 207 M CB -0.925 31.670 32.600 -0.008 0.000 1.409 207 M HN 0.098 nan 8.290 nan 0.000 0.467 208 I N 1.898 122.514 120.570 0.076 0.000 2.068 208 I HA -0.252 3.918 4.170 -0.001 0.000 0.238 208 I C 2.806 178.980 176.117 0.095 0.000 1.046 208 I CA 1.882 63.234 61.300 0.085 0.000 1.306 208 I CB -1.532 36.524 38.000 0.092 0.000 1.023 208 I HN 0.411 nan 8.210 nan 0.000 0.399 209 G N -0.008 108.856 108.800 0.107 0.000 2.469 209 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.219 209 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.219 209 G C 1.564 176.398 174.900 -0.110 0.000 1.150 209 G CA 0.964 46.108 45.100 0.074 0.000 0.763 209 G HN 0.469 nan 8.290 nan 0.000 0.561 210 E N -0.131 120.013 120.200 -0.094 0.000 2.158 210 E HA -0.015 4.335 4.350 -0.001 0.000 0.191 210 E C 2.429 178.992 176.600 -0.062 0.000 0.982 210 E CA 0.535 56.858 56.400 -0.129 0.000 0.823 210 E CB 0.023 29.688 29.700 -0.058 0.000 0.766 210 E HN 0.540 nan 8.360 nan 0.000 0.468 211 E N -0.064 120.127 120.200 -0.015 0.000 2.152 211 E HA -0.098 4.251 4.350 -0.001 0.000 0.192 211 E C 1.966 178.581 176.600 0.025 0.000 0.983 211 E CA 0.994 57.393 56.400 -0.002 0.000 0.818 211 E CB 0.117 29.825 29.700 0.012 0.000 0.758 211 E HN 0.130 nan 8.360 nan 0.000 0.467 212 T N 1.362 115.956 114.554 0.067 0.000 2.635 212 T HA -0.241 4.108 4.350 -0.001 0.000 0.267 212 T C 1.830 176.633 174.700 0.171 0.000 1.040 212 T CA 1.730 63.916 62.100 0.144 0.000 1.156 212 T CB -0.167 68.848 68.868 0.245 0.000 0.863 212 T HN 0.134 nan 8.240 nan 0.000 0.430 213 K N 0.954 121.440 120.400 0.143 0.000 2.032 213 K HA -0.063 4.257 4.320 -0.001 0.000 0.209 213 K C 2.410 179.040 176.600 0.050 0.000 1.048 213 K CA 1.401 57.762 56.287 0.122 0.000 0.927 213 K CB -0.329 32.035 32.500 -0.227 0.000 0.712 213 K HN 0.288 nan 8.250 nan 0.000 0.441 214 A N 0.565 123.383 122.820 -0.002 0.000 2.014 214 A HA -0.133 4.187 4.320 -0.001 0.000 0.218 214 A C 1.934 179.513 177.584 -0.008 0.000 1.163 214 A CA 1.217 53.250 52.037 -0.007 0.000 0.652 214 A CB -0.297 18.694 19.000 -0.015 0.000 0.808 214 A HN 0.476 nan 8.150 nan 0.000 0.449 215 Q N -1.287 118.507 119.800 -0.010 0.000 2.096 215 Q HA 0.040 4.380 4.340 -0.001 0.000 0.197 215 Q C 1.923 177.867 176.000 -0.094 0.000 0.964 215 Q CA 1.121 56.903 55.803 -0.036 0.000 0.838 215 Q CB -0.142 28.573 28.738 -0.038 0.000 0.906 215 Q HN 0.662 nan 8.270 nan 0.000 0.444 216 I N 0.396 120.907 120.570 -0.097 0.000 2.439 216 I HA -0.218 3.952 4.170 -0.001 0.000 0.251 216 I C 1.692 177.760 176.117 -0.081 0.000 1.139 216 I CA 0.877 62.078 61.300 -0.164 0.000 1.438 216 I CB 0.147 38.057 38.000 -0.150 0.000 1.085 216 I HN 0.159 nan 8.210 nan 0.000 0.427 217 L N 0.038 121.249 121.223 -0.020 0.000 2.046 217 L HA -0.234 4.106 4.340 -0.001 0.000 0.208 217 L C 2.123 178.987 176.870 -0.009 0.000 1.077 217 L CA 1.880 56.719 54.840 -0.002 0.000 0.747 217 L CB -0.687 41.380 42.059 0.013 0.000 0.896 217 L HN 0.304 nan 8.230 nan 0.000 0.432 218 D N -0.208 120.182 120.400 -0.017 0.000 2.194 218 D HA -0.141 4.499 4.640 -0.001 0.000 0.204 218 D C 2.074 178.371 176.300 -0.005 0.000 0.964 218 D CA 1.176 55.172 54.000 -0.007 0.000 0.846 218 D CB 0.253 41.049 40.800 -0.007 0.000 0.962 218 D HN 0.126 nan 8.370 nan 0.000 0.490 219 K N -0.624 119.762 120.400 -0.024 0.000 2.211 219 K HA 0.107 4.427 4.320 -0.001 0.000 0.201 219 K C 1.359 177.979 176.600 0.034 0.000 1.052 219 K CA 0.666 56.960 56.287 0.011 0.000 0.973 219 K CB 0.456 32.965 32.500 0.014 0.000 0.766 219 K HN 0.016 nan 8.250 nan 0.000 0.466 220 E N -1.119 119.080 120.200 -0.001 0.000 2.541 220 E HA 0.100 4.450 4.350 -0.001 0.000 0.219 220 E C 0.725 177.335 176.600 0.017 0.000 0.922 220 E CA 0.536 56.953 56.400 0.028 0.000 1.095 220 E CB 1.560 31.273 29.700 0.023 0.000 1.112 220 E HN 0.339 nan 8.360 nan 0.000 0.516 221 G N 2.937 111.742 108.800 0.008 0.000 2.148 221 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.254 221 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.254 221 G C 0.313 175.222 174.900 0.015 0.000 0.981 221 G CA 0.960 46.067 45.100 0.012 0.000 0.670 221 G HN 0.330 nan 8.290 nan 0.000 0.528 222 R N -1.625 118.882 120.500 0.012 0.000 2.747 222 R HA 0.732 5.072 4.340 -0.001 0.000 0.272 222 R C -0.326 175.987 176.300 0.022 0.000 1.032 222 R CA -1.308 54.804 56.100 0.019 0.000 0.896 222 R CB 0.723 31.032 30.300 0.015 0.000 1.253 222 R HN 0.166 nan 8.270 nan 0.000 0.461 223 L N 0.588 121.832 121.223 0.036 0.000 2.466 223 L HA 0.418 4.758 4.340 -0.001 0.000 0.257 223 L C -1.941 174.912 176.870 -0.029 0.000 1.189 223 L CA -2.212 52.652 54.840 0.040 0.000 0.813 223 L CB 0.234 42.349 42.059 0.093 0.000 1.118 223 L HN 0.397 nan 8.230 nan 0.000 0.471 224 P HA 0.004 nan 4.420 nan 0.000 0.266 224 P C -0.264 176.960 177.300 -0.126 0.000 1.195 224 P CA -0.088 62.927 63.100 -0.143 0.000 0.768 224 P CB 0.517 32.063 31.700 -0.257 0.000 0.838 225 D N 0.856 121.207 120.400 -0.082 0.000 2.178 225 D HA 0.007 4.647 4.640 -0.001 0.000 0.202 225 D C 0.564 176.794 176.300 -0.116 0.000 0.974 225 D CA 1.384 55.336 54.000 -0.080 0.000 0.841 225 D CB 0.219 40.990 40.800 -0.049 0.000 0.953 225 D HN 0.431 nan 8.370 nan 0.000 0.478 226 A N 0.117 122.859 122.820 -0.131 0.000 2.547 226 A HA 0.497 4.816 4.320 -0.001 0.000 0.297 226 A C -0.825 176.659 177.584 -0.167 0.000 1.056 226 A CA -0.779 51.167 52.037 -0.151 0.000 0.688 226 A CB 1.666 20.609 19.000 -0.095 0.000 1.282 226 A HN -0.049 nan 8.150 nan 0.000 0.400 227 V N -0.105 119.681 119.914 -0.213 0.000 2.483 227 V HA 0.892 5.012 4.120 -0.001 0.000 0.295 227 V C -0.622 175.492 176.094 0.033 0.000 1.035 227 V CA -0.620 61.617 62.300 -0.104 0.000 0.896 227 V CB 0.872 32.594 31.823 -0.168 0.000 0.986 227 V HN 0.629 nan 8.190 nan 0.000 0.447 228 I N 4.232 124.858 120.570 0.094 0.000 2.436 228 I HA 0.903 5.073 4.170 -0.001 0.000 0.289 228 I C 0.186 176.372 176.117 0.116 0.000 1.010 228 I CA -0.540 60.831 61.300 0.118 0.000 1.098 228 I CB 1.768 39.837 38.000 0.115 0.000 1.266 228 I HN 1.016 nan 8.210 nan 0.000 0.434 229 A N 4.145 127.022 122.820 0.094 0.000 2.549 229 A HA 0.747 5.067 4.320 -0.001 0.000 0.297 229 A C -0.352 177.200 177.584 -0.052 0.000 1.061 229 A CA -0.753 51.273 52.037 -0.018 0.000 0.690 229 A CB 1.081 19.995 19.000 -0.143 0.000 1.287 229 A HN 0.956 nan 8.150 nan 0.000 0.402 230 C N 0.339 119.602 119.300 -0.062 0.000 2.595 230 C HA 0.767 5.227 4.460 -0.001 0.000 0.384 230 C C 0.139 175.040 174.990 -0.147 0.000 1.289 230 C CA -0.544 58.435 59.018 -0.064 0.000 2.372 230 C CB -0.122 27.590 27.740 -0.048 0.000 2.593 230 C HN 0.702 nan 8.230 nan 0.000 0.639 231 V N 3.353 123.190 119.914 -0.129 0.000 2.462 231 V HA 0.585 4.704 4.120 -0.001 0.000 0.288 231 V C 0.726 176.745 176.094 -0.125 0.000 1.020 231 V CA 0.702 62.899 62.300 -0.172 0.000 0.857 231 V CB 0.814 32.535 31.823 -0.171 0.000 1.013 231 V HN 1.282 nan 8.190 nan 0.000 0.431 232 G N 3.100 111.826 108.800 -0.122 0.000 2.805 232 G HA2 0.286 4.246 3.960 -0.001 0.000 0.214 232 G HA3 0.286 4.246 3.960 -0.001 0.000 0.214 232 G C 1.185 176.054 174.900 -0.052 0.000 1.220 232 G CA 0.893 45.946 45.100 -0.077 0.000 0.854 232 G HN 0.804 nan 8.290 nan 0.000 0.623 233 G N -1.085 107.584 108.800 -0.217 0.000 2.784 233 G HA2 0.405 4.364 3.960 -0.001 0.000 0.208 233 G HA3 0.405 4.364 3.960 -0.001 0.000 0.208 233 G C 1.059 175.875 174.900 -0.140 0.000 1.120 233 G CA 0.876 45.772 45.100 -0.340 0.000 0.774 233 G HN 1.651 nan 8.290 nan 0.000 0.528 234 G N 0.030 108.760 108.800 -0.118 0.000 2.205 234 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.180 234 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.180 234 G C 1.469 176.410 174.900 0.069 0.000 1.004 234 G CA 0.957 46.043 45.100 -0.025 0.000 0.670 234 G HN 1.136 nan 8.290 nan 0.000 0.496 235 S N 1.065 116.758 115.700 -0.012 0.000 2.414 235 S HA -0.075 4.395 4.470 -0.001 0.000 0.227 235 S C 1.965 176.559 174.600 -0.010 0.000 1.022 235 S CA 1.670 59.891 58.200 0.035 0.000 0.958 235 S CB -0.456 62.804 63.200 0.100 0.000 0.797 235 S HN 1.017 nan 8.310 nan 0.000 0.493 236 N N 2.664 121.252 118.700 -0.186 0.000 2.331 236 N HA 0.105 4.844 4.740 -0.001 0.000 0.180 236 N C 1.708 177.043 175.510 -0.291 0.000 1.019 236 N CA 1.082 53.902 53.050 -0.384 0.000 0.881 236 N CB -0.567 37.275 38.487 -1.075 0.000 0.972 236 N HN 0.457 nan 8.380 nan 0.000 0.435 237 A N 0.675 123.293 122.820 -0.336 0.000 1.898 237 A HA 0.007 4.326 4.320 -0.001 0.000 0.216 237 A C 2.208 179.347 177.584 -0.741 0.000 1.181 237 A CA 1.114 52.789 52.037 -0.603 0.000 0.620 237 A CB -0.803 17.777 19.000 -0.700 0.000 0.819 237 A HN 0.369 nan 8.150 nan 0.000 0.442 238 I N 0.089 120.538 120.570 -0.202 0.000 2.614 238 I HA -0.055 4.115 4.170 -0.001 0.000 0.258 238 I C 2.194 178.307 176.117 -0.006 0.000 1.189 238 I CA 1.218 62.448 61.300 -0.116 0.000 1.462 238 I CB -0.294 37.621 38.000 -0.142 0.000 1.092 238 I HN 0.233 nan 8.210 nan 0.000 0.442 239 G N 0.126 108.919 108.800 -0.011 0.000 2.408 239 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.217 239 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.217 239 G C 1.581 176.540 174.900 0.099 0.000 1.150 239 G CA 0.971 46.108 45.100 0.063 0.000 0.776 239 G HN 0.379 nan 8.290 nan 0.000 0.542 240 M N 0.128 119.764 119.600 0.060 0.000 2.099 240 M HA 0.182 4.661 4.480 -0.001 0.000 0.262 240 M C 1.853 178.451 176.300 0.497 0.000 1.067 240 M CA 1.174 56.602 55.300 0.214 0.000 1.124 240 M CB -0.462 32.213 32.600 0.124 0.000 1.353 240 M HN 0.108 nan 8.290 nan 0.000 0.410 241 F N 0.314 120.392 119.950 0.214 0.000 2.456 241 F HA 0.245 4.772 4.527 -0.001 0.000 0.298 241 F C 2.455 178.403 175.800 0.246 0.000 1.104 241 F CA 0.364 58.521 58.000 0.261 0.000 1.435 241 F CB -2.093 37.009 39.000 0.171 0.000 1.078 241 F HN 0.261 nan 8.300 nan 0.000 0.546 242 A N 0.291 123.324 122.820 0.355 0.000 1.903 242 A HA -0.302 4.018 4.320 -0.001 0.000 0.219 242 A C 1.934 179.593 177.584 0.124 0.000 1.191 242 A CA 2.360 54.523 52.037 0.211 0.000 0.638 242 A CB -1.148 17.937 19.000 0.142 0.000 0.823 242 A HN 0.298 nan 8.150 nan 0.000 0.451 243 D N -2.373 118.020 120.400 -0.011 0.000 2.371 243 D HA 0.014 4.654 4.640 -0.001 0.000 0.221 243 D C 0.779 176.899 176.300 -0.301 0.000 0.986 243 D CA 0.536 54.438 54.000 -0.163 0.000 0.899 243 D CB -0.153 40.435 40.800 -0.353 0.000 0.902 243 D HN 0.417 nan 8.370 nan 0.000 0.530 244 F N -0.564 119.436 119.950 0.083 0.000 2.695 244 F HA 0.326 4.853 4.527 -0.001 0.000 0.303 244 F C 1.693 177.509 175.800 0.028 0.000 1.091 244 F CA -0.232 57.795 58.000 0.045 0.000 1.300 244 F CB 0.003 39.020 39.000 0.029 0.000 1.071 244 F HN -0.013 nan 8.300 nan 0.000 0.578 245 I N 0.264 120.951 120.570 0.194 0.000 2.286 245 I HA -0.326 3.844 4.170 -0.001 0.000 0.248 245 I C 1.339 177.520 176.117 0.106 0.000 1.115 245 I CA 1.613 62.991 61.300 0.130 0.000 1.392 245 I CB -0.402 37.683 38.000 0.141 0.000 1.065 245 I HN 0.183 nan 8.210 nan 0.000 0.418 246 N N 0.079 118.837 118.700 0.097 0.000 2.515 246 N HA -0.061 4.679 4.740 -0.001 0.000 0.185 246 N C -0.261 175.295 175.510 0.076 0.000 1.109 246 N CA 0.260 53.357 53.050 0.077 0.000 0.903 246 N CB 0.118 38.644 38.487 0.064 0.000 0.969 246 N HN 0.239 nan 8.380 nan 0.000 0.450 247 D N 0.652 121.117 120.400 0.109 0.000 2.479 247 D HA 0.029 4.669 4.640 -0.001 0.000 0.218 247 D C 0.930 177.276 176.300 0.077 0.000 1.131 247 D CA 0.144 54.211 54.000 0.111 0.000 0.916 247 D CB 1.072 41.999 40.800 0.211 0.000 1.022 247 D HN 0.260 nan 8.370 nan 0.000 0.515 248 T N -2.251 112.330 114.554 0.046 0.000 3.113 248 T HA -0.139 4.210 4.350 -0.001 0.000 0.263 248 T C 1.731 176.432 174.700 0.000 0.000 1.143 248 T CA 0.421 62.532 62.100 0.018 0.000 1.090 248 T CB 0.002 68.879 68.868 0.015 0.000 0.922 248 T HN 0.217 nan 8.240 nan 0.000 0.521 249 S N 0.469 116.173 115.700 0.006 0.000 2.562 249 S HA 0.187 4.656 4.470 -0.001 0.000 0.221 249 S C 0.577 175.153 174.600 -0.040 0.000 0.975 249 S CA -0.550 57.641 58.200 -0.015 0.000 0.918 249 S CB -0.512 62.686 63.200 -0.004 0.000 0.772 249 S HN 0.353 nan 8.310 nan 0.000 0.531 250 V N 2.748 122.635 119.914 -0.045 0.000 2.432 250 V HA 0.531 4.650 4.120 -0.001 0.000 0.271 250 V C 1.219 177.219 176.094 -0.156 0.000 1.046 250 V CA -0.542 61.687 62.300 -0.118 0.000 0.945 250 V CB 0.240 31.957 31.823 -0.177 0.000 0.992 250 V HN 0.450 nan 8.190 nan 0.000 0.471 251 G N 6.107 114.802 108.800 -0.174 0.000 2.138 251 G HA2 0.186 4.146 3.960 -0.001 0.000 0.256 251 G HA3 0.186 4.146 3.960 -0.001 0.000 0.256 251 G C -0.284 174.425 174.900 -0.318 0.000 1.141 251 G CA -0.122 44.857 45.100 -0.202 0.000 0.967 251 G HN 0.674 nan 8.290 nan 0.000 0.435 252 L N 3.896 124.856 121.223 -0.438 0.000 2.276 252 L HA 0.443 4.783 4.340 -0.001 0.000 0.286 252 L C 0.010 176.451 176.870 -0.716 0.000 1.024 252 L CA -0.537 53.817 54.840 -0.810 0.000 0.826 252 L CB 1.202 42.472 42.059 -1.316 0.000 1.211 252 L HN 0.355 nan 8.230 nan 0.000 0.422 253 I N 2.707 123.041 120.570 -0.394 0.000 2.355 253 I HA 0.440 4.609 4.170 -0.001 0.000 0.288 253 I C 0.642 176.723 176.117 -0.060 0.000 0.999 253 I CA -0.352 60.788 61.300 -0.266 0.000 1.163 253 I CB 1.726 39.627 38.000 -0.165 0.000 1.316 253 I HN 0.592 nan 8.210 nan 0.000 0.454 254 G N 5.674 114.312 108.800 -0.271 0.000 2.343 254 G HA2 0.569 4.529 3.960 -0.001 0.000 0.319 254 G HA3 0.569 4.529 3.960 -0.001 0.000 0.319 254 G C -0.617 174.247 174.900 -0.061 0.000 1.126 254 G CA -0.363 44.687 45.100 -0.083 0.000 0.889 254 G HN 0.358 nan 8.290 nan 0.000 0.457 255 V N 2.819 122.724 119.914 -0.014 0.000 2.328 255 V HA 0.265 4.385 4.120 -0.001 0.000 0.278 255 V C 0.142 176.253 176.094 0.028 0.000 1.021 255 V CA -0.902 61.399 62.300 0.001 0.000 0.838 255 V CB 0.810 32.652 31.823 0.031 0.000 0.999 255 V HN 0.806 nan 8.190 nan 0.000 0.447 256 E N 6.607 126.838 120.200 0.053 0.000 2.366 256 E HA 0.243 4.593 4.350 -0.001 0.000 0.266 256 E C -2.428 174.190 176.600 0.030 0.000 1.051 256 E CA -1.849 54.572 56.400 0.035 0.000 0.884 256 E CB 0.601 30.340 29.700 0.064 0.000 1.006 256 E HN 0.439 nan 8.360 nan 0.000 0.417 257 P HA -0.011 nan 4.420 nan 0.000 0.270 257 P C 0.198 177.563 177.300 0.107 0.000 1.242 257 P CA 0.096 63.195 63.100 -0.002 0.000 0.768 257 P CB 0.820 32.418 31.700 -0.169 0.000 0.820 258 G N 2.752 111.645 108.800 0.155 0.000 2.985 258 G HA2 0.253 4.213 3.960 -0.001 0.000 0.209 258 G HA3 0.253 4.213 3.960 -0.001 0.000 0.209 258 G C 0.989 175.988 174.900 0.164 0.000 1.165 258 G CA 0.461 45.635 45.100 0.122 0.000 0.776 258 G HN 0.791 nan 8.290 nan 0.000 0.541 259 G N 0.809 109.699 108.800 0.151 0.000 2.622 259 G HA2 -0.395 3.565 3.960 -0.001 0.000 0.307 259 G HA3 -0.395 3.565 3.960 -0.001 0.000 0.307 259 G C 0.935 175.920 174.900 0.142 0.000 1.226 259 G CA 0.500 45.697 45.100 0.162 0.000 0.997 259 G HN 0.412 nan 8.290 nan 0.000 0.551 260 H N 2.464 121.712 119.070 0.296 0.000 2.559 260 H HA 0.359 4.915 4.556 -0.001 0.000 0.273 260 H C 1.619 177.004 175.328 0.096 0.000 1.000 260 H CA 1.760 57.887 56.048 0.132 0.000 1.195 260 H CB -0.351 29.430 29.762 0.032 0.000 1.368 260 H HN 1.901 nan 8.280 nan 0.000 0.592 261 G N 0.123 109.044 108.800 0.202 0.000 2.627 261 G HA2 -0.126 3.834 3.960 -0.001 0.000 0.680 261 G HA3 -0.126 3.834 3.960 -0.001 0.000 0.680 261 G C 0.420 175.355 174.900 0.058 0.000 1.341 261 G CA -0.412 44.750 45.100 0.103 0.000 0.835 261 G HN -0.005 nan 8.290 nan 0.000 0.643 262 I N 1.454 121.978 120.570 -0.077 0.000 2.151 262 I HA -0.164 4.005 4.170 -0.001 0.000 0.243 262 I C 2.939 178.998 176.117 -0.097 0.000 1.080 262 I CA 2.468 63.596 61.300 -0.287 0.000 1.339 262 I CB -0.913 36.740 38.000 -0.579 0.000 1.039 262 I HN 0.895 nan 8.210 nan 0.000 0.409 263 E N 1.382 121.547 120.200 -0.059 0.000 2.209 263 E HA -0.244 4.105 4.350 -0.001 0.000 0.196 263 E C 1.699 178.325 176.600 0.042 0.000 0.993 263 E CA 2.084 58.481 56.400 -0.004 0.000 0.819 263 E CB -1.019 28.676 29.700 -0.009 0.000 0.745 263 E HN 0.614 nan 8.360 nan 0.000 0.477 264 T N -3.162 111.437 114.554 0.075 0.000 3.085 264 T HA 0.250 4.600 4.350 -0.001 0.000 0.263 264 T C 1.659 176.418 174.700 0.099 0.000 1.127 264 T CA 0.948 63.093 62.100 0.076 0.000 1.103 264 T CB -0.289 68.643 68.868 0.105 0.000 0.921 264 T HN 0.427 nan 8.240 nan 0.000 0.510 265 G N 1.448 110.349 108.800 0.169 0.000 2.184 265 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.264 265 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.264 265 G C -0.102 174.839 174.900 0.069 0.000 0.975 265 G CA 0.196 45.395 45.100 0.166 0.000 0.642 265 G HN 0.652 nan 8.290 nan 0.000 0.536 266 E N 0.857 121.148 120.200 0.152 0.000 2.079 266 E HA 0.512 4.862 4.350 -0.001 0.000 0.252 266 E C 0.244 177.011 176.600 0.278 0.000 0.992 266 E CA -0.192 56.287 56.400 0.132 0.000 0.829 266 E CB 0.221 29.987 29.700 0.110 0.000 1.158 266 E HN 0.876 nan 8.360 nan 0.000 0.435 267 H N -1.470 117.707 119.070 0.177 0.000 2.933 267 H HA 0.616 5.171 4.556 -0.001 0.000 0.310 267 H C -0.101 175.256 175.328 0.048 0.000 1.351 267 H CA -1.257 54.856 56.048 0.108 0.000 1.137 267 H CB 1.044 30.845 29.762 0.065 0.000 1.853 267 H HN 0.197 nan 8.280 nan 0.000 0.539 268 G N -0.859 108.064 108.800 0.205 0.000 4.828 268 G HA2 0.543 4.502 3.960 -0.001 0.000 0.294 268 G HA3 0.543 4.502 3.960 -0.001 0.000 0.294 268 G C -0.544 174.479 174.900 0.205 0.000 1.288 268 G CA -0.044 45.126 45.100 0.117 0.000 0.987 268 G HN 0.864 nan 8.290 nan 0.000 0.587 269 A N 1.621 124.744 122.820 0.506 0.000 3.204 269 A HA 0.659 4.978 4.320 -0.001 0.000 0.327 269 A C -1.178 176.551 177.584 0.240 0.000 0.998 269 A CA -1.151 51.055 52.037 0.281 0.000 0.891 269 A CB 1.085 20.207 19.000 0.204 0.000 1.061 269 A HN 0.164 nan 8.150 nan 0.000 0.478 270 P HA -0.159 nan 4.420 nan 0.000 0.221 270 P C 1.620 178.932 177.300 0.020 0.000 1.150 270 P CA 0.518 63.682 63.100 0.106 0.000 0.800 270 P CB 0.309 32.039 31.700 0.051 0.000 0.787 271 L N -0.458 120.735 121.223 -0.051 0.000 1.994 271 L HA -0.123 4.217 4.340 -0.001 0.000 0.208 271 L C 2.249 179.020 176.870 -0.165 0.000 1.071 271 L CA 1.885 56.630 54.840 -0.158 0.000 0.745 271 L CB -0.281 41.589 42.059 -0.316 0.000 0.892 271 L HN -0.177 nan 8.230 nan 0.000 0.431 272 K N -1.627 118.661 120.400 -0.186 0.000 2.352 272 K HA 0.095 4.414 4.320 -0.001 0.000 0.194 272 K C 1.190 177.415 176.600 -0.626 0.000 1.038 272 K CA 0.619 56.673 56.287 -0.387 0.000 1.023 272 K CB 0.217 32.439 32.500 -0.463 0.000 0.840 272 K HN 0.503 nan 8.250 nan 0.000 0.519 273 H N -1.545 117.529 119.070 0.006 0.000 3.058 273 H HA 0.264 4.819 4.556 -0.001 0.000 0.266 273 H C 0.941 176.326 175.328 0.095 0.000 1.135 273 H CA 0.113 56.174 56.048 0.022 0.000 1.174 273 H CB 1.127 30.836 29.762 -0.088 0.000 1.581 273 H HN 0.067 nan 8.280 nan 0.000 0.553 274 G N 0.594 109.469 108.800 0.126 0.000 2.890 274 G HA2 0.507 4.467 3.960 -0.001 0.000 0.189 274 G HA3 0.507 4.467 3.960 -0.001 0.000 0.189 274 G C -0.569 174.371 174.900 0.067 0.000 1.342 274 G CA -0.648 44.517 45.100 0.108 0.000 1.026 274 G HN 0.154 nan 8.290 nan 0.000 0.579 275 R N -1.295 119.241 120.500 0.059 0.000 2.651 275 R HA 0.455 4.794 4.340 -0.001 0.000 0.278 275 R C -0.891 175.455 176.300 0.077 0.000 1.010 275 R CA -0.641 55.497 56.100 0.063 0.000 0.896 275 R CB 2.010 32.341 30.300 0.051 0.000 1.211 275 R HN 0.376 nan 8.270 nan 0.000 0.456 276 V N 3.347 123.328 119.914 0.111 0.000 2.644 276 V HA 0.192 4.312 4.120 -0.001 0.000 0.303 276 V C 0.937 177.084 176.094 0.088 0.000 1.058 276 V CA 1.364 63.751 62.300 0.146 0.000 1.228 276 V CB 0.009 31.953 31.823 0.202 0.000 0.861 276 V HN 0.933 nan 8.190 nan 0.000 0.484 277 G N 4.385 113.235 108.800 0.083 0.000 2.788 277 G HA2 0.769 4.729 3.960 -0.001 0.000 0.293 277 G HA3 0.769 4.729 3.960 -0.001 0.000 0.293 277 G C -1.435 173.475 174.900 0.018 0.000 1.392 277 G CA -0.863 44.261 45.100 0.041 0.000 0.810 277 G HN 0.553 nan 8.290 nan 0.000 0.508 278 I N 0.492 121.050 120.570 -0.019 0.000 2.499 278 I HA 0.537 4.707 4.170 -0.001 0.000 0.288 278 I C -1.438 174.730 176.117 0.085 0.000 1.048 278 I CA -0.681 60.557 61.300 -0.104 0.000 1.062 278 I CB 2.167 39.964 38.000 -0.339 0.000 1.238 278 I HN 0.620 nan 8.210 nan 0.000 0.426 279 Y N 6.732 127.030 120.300 -0.005 0.000 2.662 279 Y HA 0.277 4.826 4.550 -0.001 0.000 0.334 279 Y C -0.277 175.748 175.900 0.209 0.000 1.185 279 Y CA -1.501 56.636 58.100 0.061 0.000 1.074 279 Y CB 0.865 39.337 38.460 0.019 0.000 1.330 279 Y HN 0.486 nan 8.280 nan 0.000 0.458 280 F N 3.930 123.041 119.950 -1.397 0.000 3.019 280 F HA -0.115 4.411 4.527 -0.000 0.000 0.259 280 F C 1.072 176.709 175.800 -0.271 0.000 0.976 280 F CA 2.471 59.990 58.000 -0.801 0.000 0.876 280 F CB -0.894 37.539 39.000 -0.944 0.000 0.784 280 F HN 1.563 nan 8.300 nan 0.000 0.786 281 G N 0.304 109.022 108.800 -0.136 0.000 2.195 281 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.246 281 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.246 281 G C 0.272 175.235 174.900 0.104 0.000 0.984 281 G CA 0.438 45.502 45.100 -0.060 0.000 0.633 281 G HN 1.329 nan 8.290 nan 0.000 0.525 282 M N -1.874 117.788 119.600 0.104 0.000 2.618 282 M HA 0.766 5.246 4.480 -0.001 0.000 0.281 282 M C -0.903 175.450 176.300 0.088 0.000 1.267 282 M CA -1.153 54.256 55.300 0.183 0.000 0.845 282 M CB 1.958 34.643 32.600 0.141 0.000 1.732 282 M HN -0.017 nan 8.290 nan 0.000 0.461 283 K N 1.449 121.948 120.400 0.165 0.000 2.263 283 K HA 0.823 5.143 4.320 -0.001 0.000 0.272 283 K C -1.564 175.243 176.600 0.345 0.000 1.033 283 K CA -0.124 56.243 56.287 0.133 0.000 0.884 283 K CB 1.191 33.813 32.500 0.203 0.000 1.107 283 K HN 0.872 nan 8.250 nan 0.000 0.460 284 A N 4.804 127.786 122.820 0.270 0.000 2.566 284 A HA 0.507 4.826 4.320 -0.001 0.000 0.290 284 A C -2.971 174.719 177.584 0.176 0.000 1.071 284 A CA -1.325 50.877 52.037 0.276 0.000 0.658 284 A CB 1.140 20.257 19.000 0.196 0.000 1.285 284 A HN 0.511 nan 8.150 nan 0.000 0.427 285 P HA 0.362 nan 4.420 nan 0.000 0.264 285 P C -0.734 176.596 177.300 0.050 0.000 1.193 285 P CA 0.609 63.739 63.100 0.050 0.000 0.763 285 P CB 0.200 31.881 31.700 -0.033 0.000 0.810 286 M N 2.485 122.113 119.600 0.045 0.000 2.619 286 M HA 0.447 4.927 4.480 -0.001 0.000 0.297 286 M C -0.280 176.028 176.300 0.012 0.000 1.229 286 M CA -0.963 54.349 55.300 0.020 0.000 0.860 286 M CB 1.551 34.168 32.600 0.028 0.000 1.741 286 M HN 0.167 nan 8.290 nan 0.000 0.462 287 M N 2.943 122.532 119.600 -0.019 0.000 2.108 287 M HA 0.343 4.822 4.480 -0.001 0.000 0.347 287 M C -0.367 175.894 176.300 -0.065 0.000 1.326 287 M CA 0.190 55.469 55.300 -0.036 0.000 1.126 287 M CB -0.411 32.136 32.600 -0.088 0.000 1.606 287 M HN 0.627 nan 8.290 nan 0.000 0.462 288 Q N 1.082 120.857 119.800 -0.042 0.000 2.522 288 Q HA 0.602 4.941 4.340 -0.001 0.000 0.285 288 Q C -0.524 175.457 176.000 -0.032 0.000 0.982 288 Q CA -1.078 54.693 55.803 -0.053 0.000 0.805 288 Q CB 0.987 29.698 28.738 -0.044 0.000 1.457 288 Q HN 0.621 nan 8.270 nan 0.000 0.394 289 T N -1.672 112.859 114.554 -0.038 0.000 2.748 289 T HA 0.364 4.714 4.350 -0.001 0.000 0.304 289 T C 1.346 176.040 174.700 -0.011 0.000 1.041 289 T CA 0.072 62.158 62.100 -0.023 0.000 1.033 289 T CB 0.694 69.544 68.868 -0.029 0.000 0.995 289 T HN 0.832 nan 8.240 nan 0.000 0.536 290 A N 0.255 123.072 122.820 -0.004 0.000 2.032 290 A HA -0.113 4.207 4.320 -0.001 0.000 0.221 290 A C 2.036 179.620 177.584 -0.001 0.000 1.165 290 A CA 1.906 53.944 52.037 0.002 0.000 0.645 290 A CB -0.959 18.043 19.000 0.004 0.000 0.807 290 A HN 0.903 nan 8.150 nan 0.000 0.453 291 D N -2.052 118.343 120.400 -0.008 0.000 2.348 291 D HA 0.220 4.860 4.640 -0.001 0.000 0.211 291 D C 1.363 177.654 176.300 -0.016 0.000 0.998 291 D CA 1.170 55.163 54.000 -0.011 0.000 0.873 291 D CB 0.092 40.882 40.800 -0.017 0.000 0.925 291 D HN 0.560 nan 8.370 nan 0.000 0.524 292 G N 0.774 109.562 108.800 -0.020 0.000 2.136 292 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.242 292 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.242 292 G C 0.168 175.036 174.900 -0.053 0.000 0.989 292 G CA -0.036 45.047 45.100 -0.029 0.000 0.682 292 G HN 0.262 nan 8.290 nan 0.000 0.522 293 Q N -0.052 119.709 119.800 -0.065 0.000 2.306 293 Q HA 0.526 4.865 4.340 -0.001 0.000 0.241 293 Q C 0.793 176.711 176.000 -0.136 0.000 0.948 293 Q CA -0.356 55.389 55.803 -0.098 0.000 0.886 293 Q CB 1.425 30.112 28.738 -0.085 0.000 1.227 293 Q HN 0.358 nan 8.270 nan 0.000 0.457 294 I N 1.460 121.901 120.570 -0.214 0.000 2.440 294 I HA 0.232 4.401 4.170 -0.001 0.000 0.294 294 I C 0.716 176.701 176.117 -0.219 0.000 0.995 294 I CA -0.138 60.999 61.300 -0.272 0.000 1.306 294 I CB 0.817 38.511 38.000 -0.510 0.000 1.407 294 I HN 0.524 nan 8.210 nan 0.000 0.501 295 E N 3.676 123.771 120.200 -0.176 0.000 2.285 295 E HA 0.445 4.795 4.350 -0.001 0.000 0.254 295 E C -0.840 175.678 176.600 -0.137 0.000 1.011 295 E CA -0.814 55.504 56.400 -0.136 0.000 0.873 295 E CB 1.343 30.979 29.700 -0.107 0.000 1.229 295 E HN 0.470 nan 8.360 nan 0.000 0.422 296 E N 0.328 120.470 120.200 -0.097 0.000 2.277 296 E HA 0.273 4.623 4.350 -0.001 0.000 0.274 296 E C -0.616 175.939 176.600 -0.074 0.000 1.022 296 E CA -0.357 55.995 56.400 -0.079 0.000 0.853 296 E CB 1.667 31.343 29.700 -0.039 0.000 1.086 296 E HN 0.150 nan 8.360 nan 0.000 0.397 297 S N 0.861 116.518 115.700 -0.072 0.000 2.626 297 S HA 0.220 4.689 4.470 -0.001 0.000 0.257 297 S C -1.177 173.421 174.600 -0.003 0.000 1.288 297 S CA -0.205 57.955 58.200 -0.067 0.000 0.980 297 S CB 0.253 63.418 63.200 -0.057 0.000 0.975 297 S HN 0.461 nan 8.310 nan 0.000 0.577 298 Y N 0.199 120.449 120.300 -0.083 0.000 2.441 298 Y HA 0.564 5.114 4.550 -0.001 0.000 0.334 298 Y C -0.683 175.174 175.900 -0.072 0.000 1.061 298 Y CA -0.436 57.619 58.100 -0.075 0.000 1.032 298 Y CB 1.371 39.786 38.460 -0.074 0.000 1.266 298 Y HN 0.540 nan 8.280 nan 0.000 0.441 299 S N 5.962 120.697 115.700 -1.609 0.000 2.537 299 S HA 0.363 4.832 4.470 -0.001 0.000 0.271 299 S C 0.105 174.046 174.600 -1.100 0.000 1.148 299 S CA -0.619 56.885 58.200 -1.160 0.000 0.868 299 S CB 1.219 64.125 63.200 -0.490 0.000 1.115 299 S HN 0.996 nan 8.310 nan 0.000 0.461 300 I N 2.743 122.998 120.570 -0.524 0.000 2.454 300 I HA 0.017 4.187 4.170 -0.001 0.000 0.254 300 I C 0.957 177.006 176.117 -0.114 0.000 1.156 300 I CA 1.041 62.253 61.300 -0.146 0.000 1.433 300 I CB -0.006 38.001 38.000 0.012 0.000 1.082 300 I HN 0.570 nan 8.210 nan 0.000 0.432 301 S N 0.705 116.343 115.700 -0.104 0.000 2.411 301 S HA 0.375 4.844 4.470 -0.001 0.000 0.304 301 S C 1.323 175.855 174.600 -0.114 0.000 1.098 301 S CA 0.139 58.305 58.200 -0.057 0.000 1.068 301 S CB 1.018 64.211 63.200 -0.013 0.000 1.032 301 S HN 0.441 nan 8.310 nan 0.000 0.511 302 A N 5.259 128.036 122.820 -0.072 0.000 1.929 302 A HA -0.157 4.163 4.320 -0.001 0.000 0.221 302 A C 2.204 179.758 177.584 -0.049 0.000 1.211 302 A CA 2.356 54.359 52.037 -0.056 0.000 0.657 302 A CB -1.665 17.322 19.000 -0.021 0.000 0.827 302 A HN 1.056 nan 8.150 nan 0.000 0.462 303 G N -1.237 107.540 108.800 -0.039 0.000 2.501 303 G HA2 -0.019 3.941 3.960 -0.001 0.000 0.220 303 G HA3 -0.019 3.941 3.960 -0.001 0.000 0.220 303 G C 1.156 176.020 174.900 -0.059 0.000 1.114 303 G CA 0.947 46.026 45.100 -0.035 0.000 0.757 303 G HN 0.490 nan 8.290 nan 0.000 0.559 304 L N 0.207 121.370 121.223 -0.101 0.000 2.818 304 L HA 0.240 4.580 4.340 -0.001 0.000 0.243 304 L C 0.244 177.070 176.870 -0.074 0.000 1.185 304 L CA -0.177 54.592 54.840 -0.118 0.000 0.988 304 L CB 0.574 42.486 42.059 -0.245 0.000 1.292 304 L HN -0.041 nan 8.230 nan 0.000 0.519 305 D N 0.834 121.204 120.400 -0.049 0.000 2.943 305 D HA 0.096 4.735 4.640 -0.001 0.000 0.249 305 D C -0.981 175.358 176.300 0.064 0.000 1.231 305 D CA -0.156 53.816 54.000 -0.047 0.000 0.979 305 D CB 0.045 40.800 40.800 -0.074 0.000 1.053 305 D HN -0.036 nan 8.370 nan 0.000 0.504 306 F N 2.315 122.215 119.950 -0.083 0.000 2.477 306 F HA 0.426 4.952 4.527 -0.001 0.000 0.335 306 F C -1.998 173.778 175.800 -0.040 0.000 1.130 306 F CA -2.458 55.501 58.000 -0.068 0.000 0.948 306 F CB 2.224 41.180 39.000 -0.074 0.000 1.154 306 F HN -0.084 nan 8.300 nan 0.000 0.439 307 P HA 0.073 nan 4.420 nan 0.000 0.255 307 P C -0.221 176.958 177.300 -0.201 0.000 1.357 307 P CA 0.555 63.545 63.100 -0.183 0.000 0.839 307 P CB 0.543 32.133 31.700 -0.184 0.000 1.356 308 S N -1.265 114.237 115.700 -0.330 0.000 3.081 308 S HA 0.711 5.180 4.470 -0.001 0.000 0.316 308 S C -1.297 173.443 174.600 0.232 0.000 1.089 308 S CA -0.628 57.516 58.200 -0.093 0.000 0.897 308 S CB 1.472 64.605 63.200 -0.112 0.000 1.358 308 S HN -0.094 nan 8.310 nan 0.000 0.678 309 V N 0.153 120.260 119.914 0.322 0.000 3.147 309 V HA 0.680 4.799 4.120 -0.001 0.000 0.299 309 V C 0.075 176.308 176.094 0.231 0.000 1.302 309 V CA 0.004 62.460 62.300 0.261 0.000 1.015 309 V CB 1.271 33.118 31.823 0.041 0.000 1.086 309 V HN 1.257 nan 8.190 nan 0.000 0.437 310 G N 5.105 114.016 108.800 0.185 0.000 2.224 310 G HA2 0.250 4.209 3.960 -0.001 0.000 0.239 310 G HA3 0.250 4.209 3.960 -0.001 0.000 0.239 310 G C -1.073 173.844 174.900 0.028 0.000 1.240 310 G CA 0.141 45.318 45.100 0.129 0.000 0.896 310 G HN 0.741 nan 8.290 nan 0.000 0.496 311 P HA -0.148 nan 4.420 nan 0.000 0.223 311 P C 1.309 178.521 177.300 -0.147 0.000 1.151 311 P CA 0.963 64.091 63.100 0.046 0.000 0.787 311 P CB 0.340 32.238 31.700 0.330 0.000 0.788 312 Q N -0.874 118.538 119.800 -0.647 0.000 2.123 312 Q HA -0.165 4.174 4.340 -0.001 0.000 0.199 312 Q C 2.314 178.095 176.000 -0.365 0.000 0.966 312 Q CA 1.082 56.309 55.803 -0.960 0.000 0.845 312 Q CB -0.305 27.625 28.738 -1.347 0.000 0.907 312 Q HN 0.344 nan 8.270 nan 0.000 0.439 313 H N -0.336 118.626 119.070 -0.181 0.000 2.321 313 H HA -0.103 4.453 4.556 -0.001 0.000 0.300 313 H C 1.996 177.123 175.328 -0.336 0.000 1.087 313 H CA 1.544 57.510 56.048 -0.136 0.000 1.319 313 H CB -0.308 29.319 29.762 -0.224 0.000 1.379 313 H HN 0.440 nan 8.280 nan 0.000 0.501 314 A N 0.849 123.476 122.820 -0.322 0.000 1.908 314 A HA -0.242 4.077 4.320 -0.001 0.000 0.218 314 A C 2.353 179.679 177.584 -0.429 0.000 1.181 314 A CA 1.715 53.346 52.037 -0.676 0.000 0.627 314 A CB -1.077 17.162 19.000 -1.267 0.000 0.818 314 A HN 0.507 nan 8.150 nan 0.000 0.445 315 Y N 0.137 120.331 120.300 -0.177 0.000 2.145 315 Y HA -0.112 4.438 4.550 -0.000 0.000 0.286 315 Y C 1.933 177.919 175.900 0.142 0.000 1.145 315 Y CA 1.865 60.076 58.100 0.185 0.000 1.148 315 Y CB -0.289 38.395 38.460 0.373 0.000 0.981 315 Y HN 0.196 nan 8.280 nan 0.000 0.507 316 L N 0.242 121.469 121.223 0.007 0.000 2.217 316 L HA -0.166 4.174 4.340 -0.001 0.000 0.211 316 L C 2.214 179.115 176.870 0.050 0.000 1.107 316 L CA 1.372 56.185 54.840 -0.045 0.000 0.783 316 L CB -0.560 41.608 42.059 0.182 0.000 0.919 316 L HN 0.317 nan 8.230 nan 0.000 0.442 317 N N 0.032 118.801 118.700 0.116 0.000 2.058 317 N HA -0.236 4.503 4.740 -0.001 0.000 0.191 317 N C 2.067 177.589 175.510 0.021 0.000 1.037 317 N CA 1.938 55.065 53.050 0.127 0.000 0.848 317 N CB -0.147 38.326 38.487 -0.024 0.000 1.021 317 N HN 0.294 nan 8.380 nan 0.000 0.422 318 S N 0.449 116.146 115.700 -0.005 0.000 2.402 318 S HA -0.183 4.287 4.470 -0.001 0.000 0.233 318 S C 1.942 176.533 174.600 -0.016 0.000 1.030 318 S CA 1.404 59.634 58.200 0.050 0.000 1.003 318 S CB -1.020 62.326 63.200 0.244 0.000 0.813 318 S HN 0.590 nan 8.310 nan 0.000 0.477 319 I N -2.605 117.883 120.570 -0.136 0.000 3.793 319 I HA 0.509 4.678 4.170 -0.001 0.000 0.315 319 I C 1.416 177.488 176.117 -0.075 0.000 1.275 319 I CA 0.191 61.411 61.300 -0.133 0.000 1.214 319 I CB -0.748 37.109 38.000 -0.237 0.000 1.018 319 I HN 0.403 nan 8.210 nan 0.000 0.439 320 G N 2.681 111.452 108.800 -0.049 0.000 2.147 320 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.244 320 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.244 320 G C 0.856 175.732 174.900 -0.041 0.000 1.005 320 G CA 0.591 45.675 45.100 -0.025 0.000 0.713 320 G HN 0.518 nan 8.290 nan 0.000 0.515 321 R N 0.147 120.614 120.500 -0.054 0.000 2.223 321 R HA 0.665 5.005 4.340 -0.001 0.000 0.198 321 R C 1.198 177.443 176.300 -0.091 0.000 0.984 321 R CA 1.821 57.883 56.100 -0.063 0.000 1.018 321 R CB -0.002 30.269 30.300 -0.049 0.000 0.945 321 R HN 1.143 nan 8.270 nan 0.000 0.479 322 A N -0.200 122.589 122.820 -0.051 0.000 2.423 322 A HA 0.627 4.946 4.320 -0.001 0.000 0.304 322 A C -1.588 175.909 177.584 -0.144 0.000 1.104 322 A CA -0.898 51.021 52.037 -0.196 0.000 0.757 322 A CB 1.259 20.171 19.000 -0.146 0.000 1.313 322 A HN 0.249 nan 8.150 nan 0.000 0.423 323 D N 0.173 120.368 120.400 -0.342 0.000 2.248 323 D HA 0.522 5.162 4.640 -0.001 0.000 0.246 323 D C -1.542 174.480 176.300 -0.464 0.000 1.027 323 D CA 0.380 54.225 54.000 -0.257 0.000 0.853 323 D CB 1.454 42.155 40.800 -0.165 0.000 1.243 323 D HN 0.406 nan 8.370 nan 0.000 0.462 324 Y N 0.078 120.345 120.300 -0.055 0.000 2.364 324 Y HA 0.424 4.974 4.550 -0.001 0.000 0.340 324 Y C 0.611 176.460 175.900 -0.086 0.000 0.975 324 Y CA -0.791 57.273 58.100 -0.060 0.000 1.089 324 Y CB 1.795 40.227 38.460 -0.045 0.000 1.192 324 Y HN 0.168 nan 8.280 nan 0.000 0.454 325 V N -1.095 118.807 119.914 -0.020 0.000 3.084 325 V HA 0.939 5.058 4.120 -0.001 0.000 0.311 325 V C -0.659 175.446 176.094 0.019 0.000 1.311 325 V CA -1.095 61.189 62.300 -0.027 0.000 1.062 325 V CB 1.732 33.416 31.823 -0.232 0.000 1.113 325 V HN 0.706 nan 8.190 nan 0.000 0.468 326 S N 0.399 116.132 115.700 0.055 0.000 2.549 326 S HA 0.872 5.341 4.470 -0.001 0.000 0.280 326 S C -1.225 173.441 174.600 0.109 0.000 1.109 326 S CA -0.676 57.577 58.200 0.089 0.000 0.905 326 S CB 1.849 65.102 63.200 0.088 0.000 1.081 326 S HN 0.876 nan 8.310 nan 0.000 0.477 327 I N 2.602 123.261 120.570 0.148 0.000 2.582 327 I HA 0.430 4.600 4.170 -0.001 0.000 0.292 327 I C 0.568 176.761 176.117 0.127 0.000 1.066 327 I CA -0.292 61.086 61.300 0.131 0.000 1.053 327 I CB 2.161 40.236 38.000 0.125 0.000 1.241 327 I HN 1.026 nan 8.210 nan 0.000 0.421 328 T N 0.018 114.609 114.554 0.062 0.000 2.874 328 T HA 0.253 4.602 4.350 -0.001 0.000 0.281 328 T C 0.802 175.506 174.700 0.007 0.000 0.994 328 T CA -0.516 61.627 62.100 0.071 0.000 1.015 328 T CB 1.522 70.435 68.868 0.075 0.000 1.028 328 T HN 0.432 nan 8.240 nan 0.000 0.523 329 D N 0.829 121.268 120.400 0.065 0.000 2.116 329 D HA -0.117 4.522 4.640 -0.001 0.000 0.193 329 D C 1.643 177.943 176.300 0.000 0.000 0.998 329 D CA 1.452 55.478 54.000 0.043 0.000 0.836 329 D CB -0.330 40.536 40.800 0.110 0.000 0.951 329 D HN 0.634 nan 8.370 nan 0.000 0.449 330 D N 0.584 121.010 120.400 0.042 0.000 2.123 330 D HA -0.136 4.503 4.640 -0.001 0.000 0.196 330 D C 2.006 178.305 176.300 -0.002 0.000 0.992 330 D CA 0.868 54.882 54.000 0.024 0.000 0.833 330 D CB -0.307 40.521 40.800 0.047 0.000 0.954 330 D HN 0.421 nan 8.370 nan 0.000 0.455 331 E N 0.560 120.749 120.200 -0.017 0.000 2.058 331 E HA -0.161 4.189 4.350 -0.001 0.000 0.194 331 E C 2.068 178.627 176.600 -0.069 0.000 0.997 331 E CA 1.298 57.680 56.400 -0.030 0.000 0.801 331 E CB -0.113 29.577 29.700 -0.017 0.000 0.746 331 E HN 0.245 nan 8.360 nan 0.000 0.450 332 A N 0.941 123.655 122.820 -0.177 0.000 1.929 332 A HA -0.071 4.248 4.320 -0.001 0.000 0.216 332 A C 2.187 179.740 177.584 -0.052 0.000 1.176 332 A CA 0.717 52.611 52.037 -0.238 0.000 0.628 332 A CB -0.476 18.137 19.000 -0.646 0.000 0.816 332 A HN 0.105 nan 8.150 nan 0.000 0.444 333 L N -0.541 120.656 121.223 -0.043 0.000 2.046 333 L HA -0.193 4.146 4.340 -0.001 0.000 0.208 333 L C 2.718 179.644 176.870 0.095 0.000 1.077 333 L CA 1.655 56.502 54.840 0.012 0.000 0.747 333 L CB -0.532 41.519 42.059 -0.013 0.000 0.896 333 L HN 0.462 nan 8.230 nan 0.000 0.432 334 E N 0.718 120.954 120.200 0.060 0.000 2.118 334 E HA -0.246 4.103 4.350 -0.001 0.000 0.195 334 E C 2.067 178.722 176.600 0.090 0.000 0.992 334 E CA 1.567 58.012 56.400 0.075 0.000 0.804 334 E CB 0.134 29.857 29.700 0.038 0.000 0.741 334 E HN 0.467 nan 8.360 nan 0.000 0.458 335 A N 0.039 122.907 122.820 0.079 0.000 1.970 335 A HA -0.075 4.244 4.320 -0.001 0.000 0.216 335 A C 1.964 179.619 177.584 0.118 0.000 1.170 335 A CA 0.705 52.782 52.037 0.067 0.000 0.645 335 A CB -0.689 18.338 19.000 0.046 0.000 0.816 335 A HN 0.388 nan 8.150 nan 0.000 0.447 336 F N 0.879 120.833 119.950 0.007 0.000 2.146 336 F HA -0.084 4.442 4.527 -0.001 0.000 0.298 336 F C 2.034 177.852 175.800 0.030 0.000 1.096 336 F CA 2.002 60.015 58.000 0.022 0.000 1.275 336 F CB -0.074 38.939 39.000 0.021 0.000 1.008 336 F HN 0.087 nan 8.300 nan 0.000 0.480 337 K N -0.401 120.193 120.400 0.322 0.000 2.062 337 K HA -0.096 4.223 4.320 -0.001 0.000 0.205 337 K C 1.951 178.599 176.600 0.080 0.000 1.051 337 K CA 1.769 58.166 56.287 0.184 0.000 0.941 337 K CB -0.578 32.029 32.500 0.180 0.000 0.719 337 K HN 0.200 nan 8.250 nan 0.000 0.440 338 T N 1.967 116.582 114.554 0.102 0.000 2.737 338 T HA -0.177 4.173 4.350 -0.001 0.000 0.269 338 T C 1.707 176.484 174.700 0.128 0.000 1.040 338 T CA 1.232 63.423 62.100 0.151 0.000 1.142 338 T CB -0.155 68.760 68.868 0.079 0.000 0.861 338 T HN 0.066 nan 8.240 nan 0.000 0.456 339 L N 0.068 121.288 121.223 -0.004 0.000 2.209 339 L HA 0.122 4.462 4.340 -0.001 0.000 0.207 339 L C 2.466 179.275 176.870 -0.102 0.000 1.094 339 L CA 1.139 55.954 54.840 -0.040 0.000 0.790 339 L CB -0.524 41.480 42.059 -0.091 0.000 0.932 339 L HN 0.293 nan 8.230 nan 0.000 0.447 340 C N -0.639 118.553 119.300 -0.181 0.000 2.429 340 C HA -0.105 4.354 4.460 -0.001 0.000 0.277 340 C C 2.901 177.809 174.990 -0.137 0.000 1.262 340 C CA 1.076 59.971 59.018 -0.206 0.000 1.733 340 C CB -0.812 26.793 27.740 -0.224 0.000 2.010 340 C HN 0.584 nan 8.230 nan 0.000 0.483 341 R N 0.048 120.467 120.500 -0.134 0.000 2.127 341 R HA 0.022 4.362 4.340 -0.001 0.000 0.217 341 R C 1.956 178.008 176.300 -0.414 0.000 1.074 341 R CA 1.529 57.467 56.100 -0.270 0.000 0.991 341 R CB -0.757 29.350 30.300 -0.322 0.000 0.895 341 R HN 0.632 nan 8.270 nan 0.000 0.450 342 H N -0.577 118.466 119.070 -0.046 0.000 2.562 342 H HA 0.229 4.785 4.556 -0.001 0.000 0.267 342 H C 0.421 175.721 175.328 -0.047 0.000 0.959 342 H CA 0.627 56.650 56.048 -0.043 0.000 1.204 342 H CB 0.860 30.599 29.762 -0.039 0.000 1.430 342 H HN 0.245 nan 8.280 nan 0.000 0.545 343 E N -0.519 119.688 120.200 0.011 0.000 2.665 343 E HA 0.126 4.475 4.350 -0.001 0.000 0.225 343 E C 0.999 177.576 176.600 -0.038 0.000 0.922 343 E CA 0.388 56.784 56.400 -0.007 0.000 1.242 343 E CB 1.378 31.072 29.700 -0.009 0.000 1.197 343 E HN 0.452 nan 8.360 nan 0.000 0.581 344 G N 2.416 111.181 108.800 -0.058 0.000 2.221 344 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.265 344 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.265 344 G C 0.155 175.017 174.900 -0.065 0.000 1.041 344 G CA 0.543 45.605 45.100 -0.065 0.000 0.807 344 G HN 0.229 nan 8.290 nan 0.000 0.502 345 I N 0.429 120.949 120.570 -0.083 0.000 2.418 345 I HA 0.423 4.593 4.170 -0.001 0.000 0.287 345 I C 0.367 176.396 176.117 -0.145 0.000 1.008 345 I CA -0.986 60.264 61.300 -0.082 0.000 1.104 345 I CB 1.680 39.648 38.000 -0.054 0.000 1.264 345 I HN -0.059 nan 8.210 nan 0.000 0.438 346 I N 8.584 129.062 120.570 -0.153 0.000 2.297 346 I HA 0.325 4.495 4.170 -0.001 0.000 0.291 346 I C -2.211 173.805 176.117 -0.169 0.000 1.033 346 I CA -1.607 59.533 61.300 -0.267 0.000 1.253 346 I CB 1.232 39.142 38.000 -0.151 0.000 1.396 346 I HN 0.256 nan 8.210 nan 0.000 0.476 347 P HA 0.343 nan 4.420 nan 0.000 0.287 347 P C -0.712 176.692 177.300 0.174 0.000 1.279 347 P CA -0.495 62.607 63.100 0.005 0.000 0.867 347 P CB 1.837 33.536 31.700 -0.001 0.000 1.127 348 A N 2.197 125.124 122.820 0.177 0.000 2.425 348 A HA 0.136 4.455 4.320 -0.001 0.000 0.242 348 A C 1.698 179.439 177.584 0.262 0.000 1.077 348 A CA -0.308 51.858 52.037 0.215 0.000 0.781 348 A CB -0.630 18.454 19.000 0.140 0.000 1.020 348 A HN 0.645 nan 8.150 nan 0.000 0.494 349 L N 0.538 121.897 121.223 0.226 0.000 2.083 349 L HA -0.198 4.141 4.340 -0.001 0.000 0.209 349 L C 2.368 179.394 176.870 0.261 0.000 1.083 349 L CA 1.657 56.615 54.840 0.198 0.000 0.752 349 L CB -0.500 41.612 42.059 0.089 0.000 0.899 349 L HN 0.868 nan 8.230 nan 0.000 0.433 350 E N 0.081 120.378 120.200 0.161 0.000 2.048 350 E HA -0.225 4.124 4.350 -0.001 0.000 0.202 350 E C 2.211 178.904 176.600 0.156 0.000 1.021 350 E CA 1.954 58.414 56.400 0.100 0.000 0.825 350 E CB -0.448 29.267 29.700 0.025 0.000 0.756 350 E HN 0.323 nan 8.360 nan 0.000 0.454 351 S N 0.355 116.135 115.700 0.134 0.000 2.423 351 S HA -0.096 4.374 4.470 -0.001 0.000 0.231 351 S C 2.047 176.737 174.600 0.149 0.000 1.014 351 S CA 0.940 59.205 58.200 0.108 0.000 0.965 351 S CB -0.215 63.036 63.200 0.085 0.000 0.785 351 S HN 0.107 nan 8.310 nan 0.000 0.495 352 S N 1.004 116.819 115.700 0.192 0.000 2.419 352 S HA -0.118 4.352 4.470 -0.001 0.000 0.233 352 S C 1.555 176.209 174.600 0.090 0.000 1.016 352 S CA 1.157 59.447 58.200 0.151 0.000 0.974 352 S CB -0.308 63.005 63.200 0.189 0.000 0.786 352 S HN 0.605 nan 8.310 nan 0.000 0.492 353 H N 1.178 120.288 119.070 0.067 0.000 2.395 353 H HA 0.224 4.780 4.556 -0.001 0.000 0.299 353 H C 2.302 177.671 175.328 0.067 0.000 1.070 353 H CA 1.090 57.173 56.048 0.059 0.000 1.356 353 H CB -0.443 29.338 29.762 0.031 0.000 1.401 353 H HN 0.386 nan 8.280 nan 0.000 0.524 354 A N 0.719 123.645 122.820 0.177 0.000 1.865 354 A HA -0.170 4.149 4.320 -0.001 0.000 0.217 354 A C 2.261 179.916 177.584 0.118 0.000 1.191 354 A CA 1.750 53.864 52.037 0.128 0.000 0.623 354 A CB -0.859 18.189 19.000 0.081 0.000 0.826 354 A HN 0.355 nan 8.150 nan 0.000 0.444 355 L N -0.330 120.948 121.223 0.092 0.000 2.056 355 L HA -0.023 4.317 4.340 -0.001 0.000 0.207 355 L C 2.706 179.603 176.870 0.046 0.000 1.078 355 L CA 2.106 56.983 54.840 0.060 0.000 0.749 355 L CB -0.879 41.209 42.059 0.049 0.000 0.901 355 L HN 0.374 nan 8.230 nan 0.000 0.433 356 A N -0.943 121.906 122.820 0.048 0.000 1.903 356 A HA -0.379 3.941 4.320 -0.001 0.000 0.219 356 A C 2.341 179.943 177.584 0.030 0.000 1.191 356 A CA 2.271 54.322 52.037 0.023 0.000 0.638 356 A CB -1.218 17.783 19.000 0.002 0.000 0.823 356 A HN 0.750 nan 8.150 nan 0.000 0.451 357 H N -0.527 118.553 119.070 0.017 0.000 2.395 357 H HA 0.188 4.744 4.556 -0.001 0.000 0.299 357 H C 2.092 177.422 175.328 0.004 0.000 1.070 357 H CA 1.554 57.610 56.048 0.013 0.000 1.356 357 H CB -0.236 29.540 29.762 0.024 0.000 1.401 357 H HN 0.394 nan 8.280 nan 0.000 0.524 358 A N 0.451 123.247 122.820 -0.040 0.000 1.972 358 A HA -0.078 4.242 4.320 -0.001 0.000 0.219 358 A C 2.401 179.918 177.584 -0.112 0.000 1.169 358 A CA 1.370 53.362 52.037 -0.074 0.000 0.635 358 A CB -0.735 18.264 19.000 -0.001 0.000 0.810 358 A HN 0.486 nan 8.150 nan 0.000 0.446 359 L N -0.924 120.248 121.223 -0.086 0.000 2.109 359 L HA -0.129 4.211 4.340 -0.001 0.000 0.207 359 L C 2.591 179.395 176.870 -0.109 0.000 1.086 359 L CA 1.748 56.541 54.840 -0.078 0.000 0.760 359 L CB -0.304 41.724 42.059 -0.053 0.000 0.910 359 L HN 0.439 nan 8.230 nan 0.000 0.437 360 K N 0.230 120.541 120.400 -0.148 0.000 2.148 360 K HA -0.148 4.172 4.320 -0.001 0.000 0.204 360 K C 2.165 178.647 176.600 -0.197 0.000 1.050 360 K CA 1.045 57.238 56.287 -0.158 0.000 0.942 360 K CB 0.019 32.406 32.500 -0.188 0.000 0.724 360 K HN 0.154 nan 8.250 nan 0.000 0.446 361 M N 0.338 119.775 119.600 -0.271 0.000 2.073 361 M HA -0.254 4.225 4.480 -0.001 0.000 0.258 361 M C 2.474 178.709 176.300 -0.109 0.000 1.070 361 M CA 2.031 57.208 55.300 -0.204 0.000 1.103 361 M CB -0.311 32.179 32.600 -0.183 0.000 1.321 361 M HN 0.292 nan 8.290 nan 0.000 0.405 362 M N -0.285 119.255 119.600 -0.100 0.000 2.099 362 M HA -0.182 4.297 4.480 -0.001 0.000 0.262 362 M C 2.233 178.492 176.300 -0.067 0.000 1.067 362 M CA 1.808 57.065 55.300 -0.072 0.000 1.124 362 M CB -0.065 32.492 32.600 -0.072 0.000 1.353 362 M HN 0.093 nan 8.290 nan 0.000 0.410 363 R N -0.160 120.298 120.500 -0.071 0.000 2.073 363 R HA -0.101 4.239 4.340 -0.001 0.000 0.229 363 R C 1.989 178.259 176.300 -0.049 0.000 1.120 363 R CA 1.655 57.720 56.100 -0.058 0.000 0.967 363 R CB -0.293 29.974 30.300 -0.056 0.000 0.862 363 R HN 0.530 nan 8.270 nan 0.000 0.436 364 E N 0.507 120.674 120.200 -0.055 0.000 2.110 364 E HA -0.158 4.192 4.350 -0.001 0.000 0.193 364 E C 0.199 176.778 176.600 -0.035 0.000 0.988 364 E CA 0.948 57.322 56.400 -0.043 0.000 0.804 364 E CB 0.204 29.877 29.700 -0.045 0.000 0.745 364 E HN 0.362 nan 8.360 nan 0.000 0.458 365 Q N -0.129 119.647 119.800 -0.039 0.000 3.244 365 Q HA 0.135 4.475 4.340 -0.001 0.000 0.249 365 Q C -2.212 173.768 176.000 -0.033 0.000 0.951 365 Q CA -1.222 54.562 55.803 -0.032 0.000 0.740 365 Q CB 1.530 30.251 28.738 -0.028 0.000 1.334 365 Q HN 0.071 nan 8.270 nan 0.000 0.448 366 P HA -0.096 nan 4.420 nan 0.000 0.229 366 P C 0.152 177.434 177.300 -0.029 0.000 1.160 366 P CA 0.893 63.973 63.100 -0.034 0.000 0.777 366 P CB 0.509 32.189 31.700 -0.034 0.000 0.814 367 E N -0.280 119.906 120.200 -0.023 0.000 2.437 367 E HA 0.104 4.454 4.350 -0.001 0.000 0.195 367 E C 0.481 177.070 176.600 -0.018 0.000 1.029 367 E CA -0.163 56.225 56.400 -0.020 0.000 0.948 367 E CB -0.249 29.441 29.700 -0.017 0.000 1.082 367 E HN 0.183 nan 8.360 nan 0.000 0.456 368 K N 1.904 122.291 120.400 -0.020 0.000 2.412 368 K HA -0.012 4.307 4.320 -0.001 0.000 0.284 368 K C -0.196 176.393 176.600 -0.018 0.000 1.046 368 K CA -0.024 56.252 56.287 -0.019 0.000 0.999 368 K CB 0.392 32.878 32.500 -0.022 0.000 0.941 368 K HN 0.042 nan 8.250 nan 0.000 0.474 369 E N 5.014 125.206 120.200 -0.014 0.000 2.265 369 E HA -0.034 4.315 4.350 -0.001 0.000 0.272 369 E C -1.065 175.528 176.600 -0.011 0.000 1.067 369 E CA -0.040 56.354 56.400 -0.011 0.000 0.900 369 E CB 0.466 30.162 29.700 -0.007 0.000 1.017 369 E HN 0.546 nan 8.360 nan 0.000 0.431 370 Q N 3.544 123.338 119.800 -0.011 0.000 2.391 370 Q HA 0.384 4.723 4.340 -0.001 0.000 0.279 370 Q C -1.558 174.444 176.000 0.003 0.000 1.028 370 Q CA -1.146 54.651 55.803 -0.010 0.000 0.836 370 Q CB 1.229 29.956 28.738 -0.019 0.000 1.414 370 Q HN 0.434 nan 8.270 nan 0.000 0.397 371 L N 3.020 124.247 121.223 0.008 0.000 2.265 371 L HA 0.553 4.893 4.340 -0.001 0.000 0.289 371 L C -1.759 175.128 176.870 0.028 0.000 1.033 371 L CA -0.460 54.406 54.840 0.043 0.000 0.814 371 L CB 0.995 43.080 42.059 0.044 0.000 1.203 371 L HN 0.708 nan 8.230 nan 0.000 0.423 372 L N 5.947 127.202 121.223 0.053 0.000 2.362 372 L HA 0.697 5.037 4.340 -0.001 0.000 0.275 372 L C -0.844 176.071 176.870 0.076 0.000 0.998 372 L CA -0.924 53.933 54.840 0.028 0.000 0.820 372 L CB 2.099 44.167 42.059 0.015 0.000 1.270 372 L HN 0.241 nan 8.230 nan 0.000 0.415 373 V N 3.520 123.451 119.914 0.028 0.000 2.495 373 V HA 0.441 4.560 4.120 -0.001 0.000 0.298 373 V C -0.151 175.980 176.094 0.061 0.000 1.031 373 V CA -0.641 61.700 62.300 0.067 0.000 0.871 373 V CB 2.534 34.364 31.823 0.011 0.000 0.988 373 V HN 0.443 nan 8.190 nan 0.000 0.432 374 V N 4.099 124.058 119.914 0.074 0.000 2.435 374 V HA 0.390 4.510 4.120 -0.001 0.000 0.290 374 V C 0.107 176.241 176.094 0.066 0.000 1.030 374 V CA -0.708 61.633 62.300 0.067 0.000 0.881 374 V CB 1.917 33.777 31.823 0.062 0.000 0.983 374 V HN 0.876 nan 8.190 nan 0.000 0.445 375 N N 3.988 122.720 118.700 0.054 0.000 2.406 375 N HA 0.213 4.952 4.740 -0.001 0.000 0.251 375 N C -0.755 174.768 175.510 0.022 0.000 1.069 375 N CA -0.252 52.819 53.050 0.035 0.000 0.947 375 N CB 0.942 39.421 38.487 -0.013 0.000 1.111 375 N HN 0.567 nan 8.380 nan 0.000 0.497 376 L N 3.661 124.907 121.223 0.039 0.000 2.302 376 L HA 0.226 4.566 4.340 -0.001 0.000 0.285 376 L C 1.285 178.181 176.870 0.043 0.000 1.090 376 L CA 0.104 54.969 54.840 0.041 0.000 0.866 376 L CB 0.097 42.183 42.059 0.046 0.000 1.244 376 L HN 0.650 nan 8.230 nan 0.000 0.435 377 S N 1.759 117.474 115.700 0.025 0.000 2.489 377 S HA 0.334 4.803 4.470 -0.001 0.000 0.228 377 S C 0.790 175.476 174.600 0.143 0.000 0.995 377 S CA 0.259 58.477 58.200 0.031 0.000 0.934 377 S CB -0.127 63.012 63.200 -0.102 0.000 0.771 377 S HN 0.703 nan 8.310 nan 0.000 0.522 378 G N 0.846 109.711 108.800 0.109 0.000 2.608 378 G HA2 0.568 4.527 3.960 -0.001 0.000 0.291 378 G HA3 0.568 4.527 3.960 -0.001 0.000 0.291 378 G C -1.298 173.651 174.900 0.082 0.000 1.425 378 G CA -1.317 43.845 45.100 0.104 0.000 0.787 378 G HN 0.471 nan 8.290 nan 0.000 0.484 379 R N -1.393 119.149 120.500 0.069 0.000 2.553 379 R HA 0.691 5.031 4.340 -0.001 0.000 0.263 379 R C 0.627 176.987 176.300 0.099 0.000 1.066 379 R CA -0.087 56.054 56.100 0.068 0.000 1.135 379 R CB 1.451 31.778 30.300 0.046 0.000 1.148 379 R HN 0.705 nan 8.270 nan 0.000 0.558 380 G N -0.130 108.748 108.800 0.129 0.000 3.575 380 G HA2 -0.008 3.952 3.960 -0.001 0.000 0.273 380 G HA3 -0.008 3.952 3.960 -0.001 0.000 0.273 380 G C 0.245 175.288 174.900 0.238 0.000 1.053 380 G CA -0.299 44.932 45.100 0.217 0.000 0.803 380 G HN 0.721 nan 8.290 nan 0.000 0.528 381 D N 2.274 122.762 120.400 0.148 0.000 2.149 381 D HA -0.229 4.411 4.640 -0.001 0.000 0.194 381 D C 2.364 178.759 176.300 0.157 0.000 1.001 381 D CA 1.514 55.598 54.000 0.140 0.000 0.849 381 D CB 0.009 40.866 40.800 0.094 0.000 0.939 381 D HN 0.627 nan 8.370 nan 0.000 0.449 382 K N 0.763 121.243 120.400 0.133 0.000 2.281 382 K HA -0.148 4.172 4.320 -0.001 0.000 0.203 382 K C 0.905 177.590 176.600 0.142 0.000 1.046 382 K CA 1.417 57.778 56.287 0.123 0.000 0.938 382 K CB 0.078 32.628 32.500 0.083 0.000 0.737 382 K HN 0.034 nan 8.250 nan 0.000 0.458 383 D N 1.241 121.734 120.400 0.156 0.000 2.349 383 D HA 0.057 4.696 4.640 -0.001 0.000 0.214 383 D C 1.856 178.218 176.300 0.103 0.000 1.063 383 D CA 0.348 54.415 54.000 0.111 0.000 0.847 383 D CB 0.157 40.988 40.800 0.051 0.000 0.933 383 D HN 0.485 nan 8.370 nan 0.000 0.513 384 I N -2.437 118.245 120.570 0.187 0.000 2.394 384 I HA -0.166 4.003 4.170 -0.001 0.000 0.251 384 I C 2.007 178.196 176.117 0.119 0.000 1.136 384 I CA 0.930 62.316 61.300 0.143 0.000 1.425 384 I CB -0.591 37.489 38.000 0.133 0.000 1.079 384 I HN -0.264 nan 8.210 nan 0.000 0.425 385 F N 2.197 122.173 119.950 0.044 0.000 2.161 385 F HA -0.174 4.353 4.527 -0.001 0.000 0.300 385 F C 2.667 178.503 175.800 0.060 0.000 1.089 385 F CA 2.157 60.193 58.000 0.059 0.000 1.282 385 F CB -0.623 38.399 39.000 0.037 0.000 1.010 385 F HN 0.041 nan 8.300 nan 0.000 0.485 386 T N -0.734 113.975 114.554 0.258 0.000 2.821 386 T HA -0.119 4.231 4.350 -0.001 0.000 0.267 386 T C 2.143 176.866 174.700 0.038 0.000 1.046 386 T CA 1.361 63.532 62.100 0.119 0.000 1.139 386 T CB -0.348 68.549 68.868 0.048 0.000 0.871 386 T HN 0.008 nan 8.240 nan 0.000 0.454 387 V N 0.839 120.726 119.914 -0.044 0.000 2.488 387 V HA -0.122 3.998 4.120 -0.001 0.000 0.246 387 V C 2.306 178.393 176.094 -0.012 0.000 1.046 387 V CA 1.345 63.569 62.300 -0.126 0.000 1.053 387 V CB -0.673 30.940 31.823 -0.350 0.000 0.679 387 V HN 0.610 nan 8.190 nan 0.000 0.458 388 H N 0.741 119.787 119.070 -0.040 0.000 2.321 388 H HA -0.191 4.365 4.556 -0.001 0.000 0.300 388 H C 2.017 177.340 175.328 -0.008 0.000 1.087 388 H CA 2.027 58.056 56.048 -0.030 0.000 1.319 388 H CB -0.015 29.695 29.762 -0.085 0.000 1.379 388 H HN 0.382 nan 8.280 nan 0.000 0.501 389 D N 0.367 120.804 120.400 0.061 0.000 2.221 389 D HA -0.126 4.514 4.640 -0.001 0.000 0.204 389 D C 2.313 178.591 176.300 -0.037 0.000 0.982 389 D CA 0.835 54.845 54.000 0.017 0.000 0.857 389 D CB -0.154 40.717 40.800 0.118 0.000 0.934 389 D HN 0.459 nan 8.370 nan 0.000 0.475 390 I N 0.009 120.560 120.570 -0.032 0.000 2.339 390 I HA -0.129 4.041 4.170 -0.001 0.000 0.245 390 I C 2.351 178.436 176.117 -0.053 0.000 1.096 390 I CA 0.410 61.694 61.300 -0.026 0.000 1.408 390 I CB 0.100 38.094 38.000 -0.011 0.000 1.092 390 I HN -0.078 nan 8.210 nan 0.000 0.423 391 L N 0.340 121.514 121.223 -0.081 0.000 2.093 391 L HA -0.220 4.120 4.340 -0.001 0.000 0.208 391 L C 2.551 179.347 176.870 -0.122 0.000 1.085 391 L CA 1.298 56.089 54.840 -0.082 0.000 0.755 391 L CB -0.571 41.444 42.059 -0.074 0.000 0.904 391 L HN 0.225 nan 8.230 nan 0.000 0.435 392 K N 0.522 120.797 120.400 -0.208 0.000 2.001 392 K HA -0.184 4.135 4.320 -0.001 0.000 0.208 392 K C 2.181 178.722 176.600 -0.097 0.000 1.048 392 K CA 1.353 57.520 56.287 -0.199 0.000 0.932 392 K CB -0.119 32.206 32.500 -0.290 0.000 0.715 392 K HN 0.240 nan 8.250 nan 0.000 0.437 393 A N 1.918 124.697 122.820 -0.069 0.000 1.958 393 A HA -0.235 4.084 4.320 -0.001 0.000 0.221 393 A C 1.981 179.546 177.584 -0.032 0.000 1.178 393 A CA 1.928 53.943 52.037 -0.037 0.000 0.642 393 A CB -0.513 18.476 19.000 -0.018 0.000 0.816 393 A HN 0.466 nan 8.150 nan 0.000 0.453 394 R N -1.255 119.225 120.500 -0.034 0.000 2.210 394 R HA 0.367 4.706 4.340 -0.001 0.000 0.203 394 R C 1.247 177.531 176.300 -0.026 0.000 1.010 394 R CA 0.364 56.450 56.100 -0.024 0.000 1.008 394 R CB -0.586 29.704 30.300 -0.016 0.000 0.923 394 R HN 0.721 nan 8.270 nan 0.000 0.469 395 G N 0.000 108.778 108.800 -0.037 0.000 5.446 395 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 395 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 395 G CA 0.000 45.082 45.100 -0.031 0.000 0.502 395 G HN 0.000 nan 8.290 nan 0.000 0.925