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 1kfb_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 EALRDWSGSY 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 0.000 174.683 174.700 -0.028 0.000 1.109 2 T CA 0.000 62.080 62.100 -0.033 0.000 1.349 2 T CB 0.000 68.851 68.868 -0.028 0.000 0.612 3 T N -0.196 114.341 114.554 -0.028 0.000 2.864 3 T HA 0.689 5.039 4.350 -0.000 0.000 0.299 3 T C 0.937 175.634 174.700 -0.005 0.000 1.166 3 T CA -1.025 61.073 62.100 -0.003 0.000 1.007 3 T CB 1.186 70.054 68.868 0.000 0.000 1.219 3 T HN 0.355 nan 8.240 nan 0.000 0.506 4 L N -0.196 121.042 121.223 0.025 0.000 2.179 4 L HA 0.298 4.638 4.340 -0.000 0.000 0.208 4 L C 0.432 177.309 176.870 0.012 0.000 1.096 4 L CA 0.830 55.679 54.840 0.014 0.000 0.779 4 L CB -0.263 41.810 42.059 0.023 0.000 0.922 4 L HN 0.432 nan 8.230 nan 0.000 0.443 5 L N -1.015 120.234 121.223 0.042 0.000 2.319 5 L HA 0.332 4.672 4.340 -0.000 0.000 0.267 5 L C -0.106 176.649 176.870 -0.191 0.000 1.011 5 L CA -0.910 53.926 54.840 -0.007 0.000 0.818 5 L CB 1.200 43.338 42.059 0.131 0.000 1.316 5 L HN -0.083 nan 8.230 nan 0.000 0.432 6 N N 1.793 120.350 118.700 -0.239 0.000 2.452 6 N HA 0.107 4.847 4.740 -0.000 0.000 0.266 6 N C -2.000 173.136 175.510 -0.623 0.000 1.209 6 N CA -1.337 51.513 53.050 -0.335 0.000 0.929 6 N CB 1.333 39.651 38.487 -0.282 0.000 1.063 6 N HN 0.279 nan 8.380 nan 0.000 0.472 7 P HA 0.061 nan 4.420 nan 0.000 0.236 7 P C -0.738 176.152 177.300 -0.684 0.000 1.177 7 P CA 0.888 63.413 63.100 -0.958 0.000 0.773 7 P CB 0.082 31.365 31.700 -0.696 0.000 0.878 8 Y N -1.409 118.630 120.300 -0.435 0.000 2.487 8 Y HA 0.515 5.065 4.550 -0.001 0.000 0.337 8 Y C -0.019 175.547 175.900 -0.556 0.000 1.076 8 Y CA -0.909 57.014 58.100 -0.295 0.000 1.115 8 Y CB 1.193 39.550 38.460 -0.173 0.000 1.235 8 Y HN -0.310 nan 8.280 nan 0.000 0.468 9 F N 1.743 121.729 119.950 0.059 0.000 2.434 9 F HA 0.518 5.045 4.527 -0.000 0.000 0.367 9 F C 0.800 176.495 175.800 -0.175 0.000 1.093 9 F CA -0.398 57.443 58.000 -0.266 0.000 1.085 9 F CB 0.942 39.907 39.000 -0.057 0.000 1.322 9 F HN 0.766 nan 8.300 nan 0.000 0.452 10 G N 3.040 111.708 108.800 -0.220 0.000 2.583 10 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.292 10 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.292 10 G C 1.082 175.988 174.900 0.009 0.000 1.203 10 G CA 0.612 45.759 45.100 0.077 0.000 0.987 10 G HN 0.728 nan 8.290 nan 0.000 0.554 11 E N 0.041 120.135 120.200 -0.176 0.000 2.478 11 E HA 0.343 4.693 4.350 -0.000 0.000 0.194 11 E C 0.399 176.903 176.600 -0.159 0.000 1.045 11 E CA 0.041 56.240 56.400 -0.336 0.000 0.868 11 E CB -0.002 29.387 29.700 -0.517 0.000 0.885 11 E HN 0.363 nan 8.360 nan 0.000 0.505 12 F N 0.931 121.122 119.950 0.401 0.000 2.385 12 F HA 0.605 5.132 4.527 -0.000 0.000 0.336 12 F C 1.306 177.358 175.800 0.420 0.000 1.100 12 F CA 0.378 58.617 58.000 0.397 0.000 1.116 12 F CB 1.668 40.853 39.000 0.307 0.000 1.166 12 F HN 0.149 nan 8.300 nan 0.000 0.511 13 G N 0.500 109.559 108.800 0.432 0.000 2.456 13 G HA2 0.445 4.404 3.960 -0.000 0.000 0.204 13 G HA3 0.445 4.404 3.960 -0.000 0.000 0.204 13 G C -0.082 174.690 174.900 -0.214 0.000 1.193 13 G CA -0.096 45.076 45.100 0.120 0.000 1.220 13 G HN 1.892 nan 8.290 nan 0.000 0.565 14 G N -1.278 107.025 108.800 -0.829 0.000 2.698 14 G HA2 0.315 4.275 3.960 -0.000 0.000 0.225 14 G HA3 0.315 4.275 3.960 -0.000 0.000 0.225 14 G C -0.078 174.651 174.900 -0.285 0.000 1.345 14 G CA 0.477 45.074 45.100 -0.839 0.000 0.871 14 G HN 1.608 nan 8.290 nan 0.000 0.540 15 M N 0.331 119.714 119.600 -0.362 0.000 2.693 15 M HA 0.323 4.803 4.480 -0.000 0.000 0.224 15 M C -0.997 175.147 176.300 -0.259 0.000 1.149 15 M CA -0.093 55.089 55.300 -0.197 0.000 0.622 15 M CB 1.141 33.653 32.600 -0.146 0.000 1.443 15 M HN 0.417 nan 8.290 nan 0.000 0.431 16 Y N 1.589 121.888 120.300 -0.002 0.000 2.735 16 Y HA 0.347 4.897 4.550 -0.000 0.000 0.354 16 Y C 0.467 176.374 175.900 0.011 0.000 1.288 16 Y CA -0.703 57.410 58.100 0.021 0.000 1.836 16 Y CB -0.189 38.301 38.460 0.050 0.000 1.920 16 Y HN 0.318 nan 8.280 nan 0.000 0.438 17 V N -1.330 118.622 119.914 0.063 0.000 2.960 17 V HA 0.752 4.871 4.120 -0.000 0.000 0.315 17 V C -2.582 173.522 176.094 0.017 0.000 1.087 17 V CA -3.297 59.030 62.300 0.044 0.000 0.982 17 V CB 1.643 33.477 31.823 0.019 0.000 1.039 17 V HN 0.092 nan 8.190 nan 0.000 0.437 18 P HA 0.171 nan 4.420 nan 0.000 0.267 18 P C 0.473 177.753 177.300 -0.034 0.000 1.200 18 P CA 0.094 63.193 63.100 -0.002 0.000 0.772 18 P CB 0.569 32.268 31.700 -0.003 0.000 0.855 19 Q N 2.406 122.186 119.800 -0.033 0.000 2.173 19 Q HA -0.210 4.129 4.340 -0.000 0.000 0.208 19 Q C 1.639 177.589 176.000 -0.083 0.000 0.989 19 Q CA 1.675 57.446 55.803 -0.053 0.000 0.872 19 Q CB -0.937 27.779 28.738 -0.036 0.000 0.909 19 Q HN 0.565 nan 8.270 nan 0.000 0.420 20 I N -0.691 119.834 120.570 -0.075 0.000 2.530 20 I HA -0.230 3.940 4.170 -0.000 0.000 0.257 20 I C 1.170 177.159 176.117 -0.214 0.000 1.179 20 I CA 0.888 62.129 61.300 -0.098 0.000 1.440 20 I CB 0.149 38.118 38.000 -0.051 0.000 1.087 20 I HN 0.268 nan 8.210 nan 0.000 0.440 21 L N -0.428 120.660 121.223 -0.225 0.000 2.567 21 L HA -0.019 4.321 4.340 -0.000 0.000 0.225 21 L C 2.211 178.859 176.870 -0.371 0.000 1.119 21 L CA -0.182 54.435 54.840 -0.373 0.000 0.871 21 L CB -0.229 41.695 42.059 -0.225 0.000 1.036 21 L HN 0.231 nan 8.230 nan 0.000 0.459 22 M N 0.195 119.649 119.600 -0.244 0.000 2.108 22 M HA -0.118 4.362 4.480 -0.000 0.000 0.261 22 M C -0.219 175.936 176.300 -0.242 0.000 1.066 22 M CA 1.999 57.184 55.300 -0.192 0.000 1.107 22 M CB -1.991 30.532 32.600 -0.129 0.000 1.356 22 M HN 0.025 nan 8.290 nan 0.000 0.406 23 P HA -0.049 nan 4.420 nan 0.000 0.217 23 P C 1.285 178.343 177.300 -0.402 0.000 1.150 23 P CA 1.786 64.713 63.100 -0.289 0.000 0.832 23 P CB -0.161 31.392 31.700 -0.246 0.000 0.787 24 A N -0.582 121.783 122.820 -0.758 0.000 1.898 24 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 24 A C 2.176 179.607 177.584 -0.254 0.000 1.181 24 A CA 1.323 52.924 52.037 -0.727 0.000 0.620 24 A CB -1.581 16.542 19.000 -1.462 0.000 0.819 24 A HN 0.100 nan 8.150 nan 0.000 0.442 25 L N -0.646 120.454 121.223 -0.206 0.000 2.056 25 L HA -0.214 4.126 4.340 -0.000 0.000 0.207 25 L C 2.348 179.165 176.870 -0.088 0.000 1.078 25 L CA 1.763 56.570 54.840 -0.054 0.000 0.749 25 L CB -0.787 41.250 42.059 -0.036 0.000 0.901 25 L HN 0.499 nan 8.230 nan 0.000 0.433 26 N N -0.553 118.089 118.700 -0.096 0.000 2.120 26 N HA -0.260 4.480 4.740 -0.000 0.000 0.188 26 N C 1.906 177.387 175.510 -0.048 0.000 1.024 26 N CA 0.986 53.997 53.050 -0.064 0.000 0.852 26 N CB -0.073 38.377 38.487 -0.062 0.000 1.003 26 N HN 0.355 nan 8.380 nan 0.000 0.424 27 Q N 0.787 120.561 119.800 -0.044 0.000 2.096 27 Q HA -0.188 4.152 4.340 -0.000 0.000 0.204 27 Q C 2.134 178.139 176.000 0.008 0.000 0.982 27 Q CA 1.199 57.002 55.803 -0.000 0.000 0.850 27 Q CB -0.062 28.700 28.738 0.040 0.000 0.901 27 Q HN 0.312 nan 8.270 nan 0.000 0.422 28 L N 1.199 122.428 121.223 0.009 0.000 2.056 28 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 28 L C 2.235 179.060 176.870 -0.076 0.000 1.078 28 L CA 2.148 56.978 54.840 -0.016 0.000 0.749 28 L CB -0.658 41.385 42.059 -0.025 0.000 0.901 28 L HN 0.321 nan 8.230 nan 0.000 0.433 29 E N -0.496 119.635 120.200 -0.114 0.000 2.051 29 E HA -0.326 4.023 4.350 -0.000 0.000 0.192 29 E C 2.082 178.688 176.600 0.010 0.000 0.991 29 E CA 1.527 57.871 56.400 -0.093 0.000 0.799 29 E CB -0.071 29.566 29.700 -0.106 0.000 0.748 29 E HN 0.706 nan 8.360 nan 0.000 0.449 30 E N 0.126 120.319 120.200 -0.011 0.000 2.077 30 E HA -0.169 4.180 4.350 -0.000 0.000 0.193 30 E C 1.841 178.420 176.600 -0.036 0.000 0.989 30 E CA 1.339 57.728 56.400 -0.018 0.000 0.800 30 E CB -0.206 29.483 29.700 -0.018 0.000 0.746 30 E HN 0.304 nan 8.360 nan 0.000 0.452 31 A N 0.190 122.994 122.820 -0.027 0.000 1.930 31 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 31 A C 2.064 179.587 177.584 -0.102 0.000 1.175 31 A CA 1.275 53.278 52.037 -0.057 0.000 0.627 31 A CB -0.870 18.111 19.000 -0.031 0.000 0.815 31 A HN 0.538 nan 8.150 nan 0.000 0.443 32 F N 0.726 120.552 119.950 -0.208 0.000 2.146 32 F HA -0.113 4.413 4.527 -0.001 0.000 0.298 32 F C 2.145 177.813 175.800 -0.219 0.000 1.096 32 F CA 1.820 59.667 58.000 -0.254 0.000 1.275 32 F CB -0.396 38.434 39.000 -0.283 0.000 1.008 32 F HN 0.012 nan 8.300 nan 0.000 0.480 33 V N -0.360 119.391 119.914 -0.271 0.000 2.343 33 V HA -0.300 3.819 4.120 -0.000 0.000 0.247 33 V C 2.711 178.611 176.094 -0.322 0.000 1.051 33 V CA 2.062 64.160 62.300 -0.336 0.000 1.036 33 V CB -1.152 30.601 31.823 -0.117 0.000 0.654 33 V HN 0.540 nan 8.190 nan 0.000 0.451 34 S N -0.109 115.449 115.700 -0.237 0.000 2.368 34 S HA -0.188 4.282 4.470 -0.000 0.000 0.225 34 S C 2.130 176.566 174.600 -0.274 0.000 1.030 34 S CA 1.654 59.735 58.200 -0.198 0.000 0.999 34 S CB -0.346 62.772 63.200 -0.137 0.000 0.844 34 S HN 0.615 nan 8.310 nan 0.000 0.459 35 A N 1.039 123.599 122.820 -0.434 0.000 1.933 35 A HA -0.076 4.244 4.320 -0.000 0.000 0.218 35 A C 2.181 179.471 177.584 -0.490 0.000 1.175 35 A CA 1.401 53.029 52.037 -0.682 0.000 0.628 35 A CB -0.640 17.538 19.000 -1.370 0.000 0.814 35 A HN 0.565 nan 8.150 nan 0.000 0.444 36 Q N -0.098 119.405 119.800 -0.495 0.000 2.291 36 Q HA -0.068 4.272 4.340 -0.000 0.000 0.205 36 Q C 1.261 177.172 176.000 -0.149 0.000 0.970 36 Q CA 1.268 56.880 55.803 -0.318 0.000 0.876 36 Q CB -0.175 28.245 28.738 -0.531 0.000 0.935 36 Q HN 0.715 nan 8.270 nan 0.000 0.455 37 K N 0.395 120.703 120.400 -0.153 0.000 2.374 37 K HA 0.034 4.354 4.320 -0.000 0.000 0.196 37 K C -0.031 176.549 176.600 -0.034 0.000 1.023 37 K CA -0.097 56.143 56.287 -0.078 0.000 1.103 37 K CB 0.563 33.012 32.500 -0.086 0.000 0.848 37 K HN -0.044 nan 8.250 nan 0.000 0.528 38 D N 1.507 121.893 120.400 -0.022 0.000 2.396 38 D HA 0.115 4.754 4.640 -0.000 0.000 0.225 38 D C -2.043 174.320 176.300 0.104 0.000 1.121 38 D CA -2.540 51.482 54.000 0.037 0.000 0.853 38 D CB 1.696 42.520 40.800 0.040 0.000 1.043 38 D HN -0.167 nan 8.370 nan 0.000 0.500 39 P HA -0.105 nan 4.420 nan 0.000 0.219 39 P C 0.836 178.190 177.300 0.090 0.000 1.146 39 P CA 0.990 64.136 63.100 0.077 0.000 0.808 39 P CB 0.448 32.175 31.700 0.044 0.000 0.779 40 E N -1.785 118.470 120.200 0.093 0.000 2.107 40 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 40 E C 1.706 178.372 176.600 0.109 0.000 0.982 40 E CA 0.641 57.089 56.400 0.080 0.000 0.809 40 E CB -0.535 29.206 29.700 0.067 0.000 0.756 40 E HN 0.214 nan 8.360 nan 0.000 0.459 41 F N 1.871 121.830 119.950 0.016 0.000 2.134 41 F HA -0.219 4.308 4.527 -0.000 0.000 0.299 41 F C 2.259 178.100 175.800 0.069 0.000 1.097 41 F CA 1.275 59.288 58.000 0.022 0.000 1.264 41 F CB 0.124 39.129 39.000 0.009 0.000 1.001 41 F HN -0.085 nan 8.300 nan 0.000 0.479 42 Q N 0.583 120.560 119.800 0.295 0.000 2.124 42 Q HA -0.133 4.206 4.340 -0.000 0.000 0.202 42 Q C 2.508 178.553 176.000 0.075 0.000 0.977 42 Q CA 1.480 57.420 55.803 0.229 0.000 0.850 42 Q CB -1.121 27.741 28.738 0.207 0.000 0.901 42 Q HN 0.555 nan 8.270 nan 0.000 0.429 43 A N 0.805 123.649 122.820 0.039 0.000 1.898 43 A HA -0.232 4.088 4.320 -0.000 0.000 0.216 43 A C 2.117 179.678 177.584 -0.039 0.000 1.181 43 A CA 1.674 53.711 52.037 -0.001 0.000 0.620 43 A CB -0.525 18.478 19.000 0.005 0.000 0.819 43 A HN 0.421 nan 8.150 nan 0.000 0.442 44 Q N -1.755 118.001 119.800 -0.075 0.000 2.046 44 Q HA -0.171 4.169 4.340 -0.000 0.000 0.200 44 Q C 1.871 177.806 176.000 -0.109 0.000 0.975 44 Q CA 1.761 57.493 55.803 -0.118 0.000 0.836 44 Q CB -0.309 28.320 28.738 -0.182 0.000 0.896 44 Q HN 0.569 nan 8.270 nan 0.000 0.428 45 F N 0.897 120.602 119.950 -0.408 0.000 2.102 45 F HA -0.082 4.445 4.527 -0.000 0.000 0.298 45 F C 2.018 177.702 175.800 -0.195 0.000 1.105 45 F CA 1.363 59.130 58.000 -0.388 0.000 1.239 45 F CB -1.011 37.688 39.000 -0.501 0.000 0.991 45 F HN 0.174 nan 8.300 nan 0.000 0.474 46 A N -0.193 122.540 122.820 -0.145 0.000 1.908 46 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 46 A C 1.984 179.492 177.584 -0.127 0.000 1.181 46 A CA 2.047 53.964 52.037 -0.200 0.000 0.627 46 A CB -1.267 17.666 19.000 -0.112 0.000 0.818 46 A HN 0.480 nan 8.150 nan 0.000 0.445 47 D N -0.312 120.042 120.400 -0.077 0.000 2.117 47 D HA -0.110 4.529 4.640 -0.000 0.000 0.197 47 D C 1.819 178.101 176.300 -0.031 0.000 0.987 47 D CA 1.234 55.204 54.000 -0.049 0.000 0.829 47 D CB -0.185 40.590 40.800 -0.043 0.000 0.961 47 D HN 0.430 nan 8.370 nan 0.000 0.460 48 L N -0.216 120.991 121.223 -0.026 0.000 2.056 48 L HA -0.085 4.254 4.340 -0.000 0.000 0.207 48 L C 2.587 179.493 176.870 0.060 0.000 1.078 48 L CA 0.524 55.380 54.840 0.027 0.000 0.749 48 L CB -0.376 41.693 42.059 0.017 0.000 0.901 48 L HN 0.169 nan 8.230 nan 0.000 0.433 49 L N 0.051 121.244 121.223 -0.050 0.000 2.042 49 L HA -0.252 4.087 4.340 -0.000 0.000 0.210 49 L C 2.717 179.562 176.870 -0.042 0.000 1.076 49 L CA 1.557 56.347 54.840 -0.083 0.000 0.749 49 L CB -0.456 41.430 42.059 -0.289 0.000 0.893 49 L HN 0.293 nan 8.230 nan 0.000 0.432 50 K N -0.126 120.243 120.400 -0.052 0.000 2.044 50 K HA -0.085 4.235 4.320 -0.000 0.000 0.204 50 K C 1.722 178.312 176.600 -0.017 0.000 1.045 50 K CA 1.239 57.503 56.287 -0.038 0.000 0.951 50 K CB 0.058 32.530 32.500 -0.046 0.000 0.738 50 K HN 0.231 nan 8.250 nan 0.000 0.443 51 N N -0.565 118.136 118.700 0.002 0.000 2.424 51 N HA -0.083 4.657 4.740 -0.000 0.000 0.178 51 N C 1.109 176.644 175.510 0.042 0.000 1.060 51 N CA 0.695 53.751 53.050 0.011 0.000 0.901 51 N CB 0.228 38.721 38.487 0.010 0.000 0.979 51 N HN 0.324 nan 8.380 nan 0.000 0.451 52 Y N 0.470 120.723 120.300 -0.077 0.000 2.594 52 Y HA 0.413 4.963 4.550 -0.000 0.000 0.283 52 Y C 2.074 177.906 175.900 -0.114 0.000 1.140 52 Y CA 0.533 58.566 58.100 -0.111 0.000 1.261 52 Y CB -0.192 38.215 38.460 -0.088 0.000 1.358 52 Y HN -0.062 nan 8.280 nan 0.000 0.513 53 A N -0.276 122.535 122.820 -0.015 0.000 2.072 53 A HA 0.370 4.690 4.320 -0.000 0.000 0.216 53 A C 1.770 179.327 177.584 -0.044 0.000 1.156 53 A CA 1.049 53.063 52.037 -0.038 0.000 0.701 53 A CB -1.015 18.046 19.000 0.103 0.000 0.816 53 A HN 1.063 nan 8.150 nan 0.000 0.458 54 G N -0.923 107.848 108.800 -0.048 0.000 2.134 54 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.209 54 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.209 54 G C 0.166 175.054 174.900 -0.021 0.000 0.993 54 G CA -0.004 45.072 45.100 -0.039 0.000 0.669 54 G HN 0.551 nan 8.290 nan 0.000 0.519 55 R N 0.857 121.344 120.500 -0.023 0.000 2.582 55 R HA 0.428 4.768 4.340 -0.000 0.000 0.271 55 R C -2.034 174.249 176.300 -0.028 0.000 1.078 55 R CA -1.115 54.970 56.100 -0.025 0.000 1.127 55 R CB 0.588 30.860 30.300 -0.047 0.000 1.038 55 R HN 0.222 nan 8.270 nan 0.000 0.500 56 P HA 0.028 nan 4.420 nan 0.000 0.274 56 P C -0.443 176.858 177.300 0.002 0.000 1.231 56 P CA -0.283 62.810 63.100 -0.011 0.000 0.790 56 P CB 0.823 32.517 31.700 -0.009 0.000 0.951 57 T N -1.173 113.389 114.554 0.013 0.000 2.913 57 T HA 0.587 4.937 4.350 -0.000 0.000 0.287 57 T C 0.509 175.227 174.700 0.030 0.000 1.008 57 T CA -0.786 61.328 62.100 0.023 0.000 1.067 57 T CB 0.655 69.544 68.868 0.035 0.000 0.996 57 T HN 0.537 nan 8.240 nan 0.000 0.513 58 A N 1.516 124.356 122.820 0.033 0.000 2.406 58 A HA 0.533 4.852 4.320 -0.000 0.000 0.243 58 A C -0.144 177.479 177.584 0.065 0.000 1.082 58 A CA -0.620 51.444 52.037 0.045 0.000 0.786 58 A CB -0.175 18.850 19.000 0.042 0.000 1.029 58 A HN 0.944 nan 8.150 nan 0.000 0.495 59 L N 1.388 122.663 121.223 0.087 0.000 2.345 59 L HA 0.483 4.823 4.340 -0.000 0.000 0.274 59 L C -0.267 176.737 176.870 0.223 0.000 0.999 59 L CA 0.264 55.185 54.840 0.135 0.000 0.849 59 L CB 1.514 43.617 42.059 0.075 0.000 1.220 59 L HN 0.601 nan 8.230 nan 0.000 0.422 60 T N 4.282 118.953 114.554 0.194 0.000 2.744 60 T HA 0.277 4.627 4.350 -0.000 0.000 0.291 60 T C -0.192 174.531 174.700 0.037 0.000 0.957 60 T CA -0.397 61.775 62.100 0.120 0.000 1.002 60 T CB 0.833 69.729 68.868 0.046 0.000 0.919 60 T HN 0.470 nan 8.240 nan 0.000 0.468 61 K N 2.191 122.509 120.400 -0.136 0.000 2.322 61 K HA 0.300 4.620 4.320 -0.000 0.000 0.283 61 K C -0.895 175.536 176.600 -0.281 0.000 1.042 61 K CA -0.501 55.440 56.287 -0.577 0.000 0.958 61 K CB 0.266 32.381 32.500 -0.641 0.000 0.984 61 K HN 0.605 nan 8.250 nan 0.000 0.473 62 C N 5.432 124.574 119.300 -0.263 0.000 2.242 62 C HA 0.224 4.684 4.460 -0.000 0.000 0.317 62 C C 1.131 176.037 174.990 -0.139 0.000 1.087 62 C CA -0.642 58.290 59.018 -0.142 0.000 1.535 62 C CB -0.052 27.632 27.740 -0.094 0.000 1.893 62 C HN 0.946 nan 8.230 nan 0.000 0.426 63 Q N 1.134 120.863 119.800 -0.118 0.000 2.137 63 Q HA -0.093 4.246 4.340 -0.000 0.000 0.198 63 Q C 1.646 177.604 176.000 -0.070 0.000 0.960 63 Q CA 1.101 56.846 55.803 -0.097 0.000 0.847 63 Q CB 0.121 28.811 28.738 -0.080 0.000 0.915 63 Q HN 0.680 nan 8.270 nan 0.000 0.448 64 N N 1.383 120.056 118.700 -0.044 0.000 2.104 64 N HA -0.159 4.581 4.740 -0.000 0.000 0.190 64 N C 1.699 177.155 175.510 -0.090 0.000 1.024 64 N CA 1.066 54.102 53.050 -0.023 0.000 0.853 64 N CB -0.213 38.309 38.487 0.060 0.000 1.008 64 N HN 0.222 nan 8.380 nan 0.000 0.424 65 I N 0.995 121.509 120.570 -0.093 0.000 2.493 65 I HA -0.182 3.988 4.170 -0.000 0.000 0.254 65 I C 1.417 177.444 176.117 -0.149 0.000 1.160 65 I CA 1.180 62.385 61.300 -0.158 0.000 1.445 65 I CB -0.060 37.888 38.000 -0.086 0.000 1.086 65 I HN 0.256 nan 8.210 nan 0.000 0.433 66 T N -1.760 112.727 114.554 -0.111 0.000 3.069 66 T HA 0.382 4.732 4.350 -0.000 0.000 0.252 66 T C 0.833 175.482 174.700 -0.084 0.000 1.053 66 T CA 0.044 62.087 62.100 -0.095 0.000 0.964 66 T CB -0.209 68.609 68.868 -0.083 0.000 1.005 66 T HN 0.211 nan 8.240 nan 0.000 0.532 67 A N 0.737 123.504 122.820 -0.088 0.000 2.587 67 A HA 0.469 4.789 4.320 -0.000 0.000 0.235 67 A C 1.774 179.321 177.584 -0.062 0.000 1.044 67 A CA 0.503 52.499 52.037 -0.068 0.000 0.754 67 A CB -1.143 17.820 19.000 -0.062 0.000 0.968 67 A HN 1.581 nan 8.150 nan 0.000 0.509 68 G N 1.258 110.030 108.800 -0.047 0.000 2.176 68 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.253 68 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.253 68 G C 0.579 175.456 174.900 -0.039 0.000 0.979 68 G CA 1.250 46.326 45.100 -0.040 0.000 0.641 68 G HN 2.397 nan 8.290 nan 0.000 0.530 69 T N -3.380 111.148 114.554 -0.044 0.000 2.910 69 T HA 0.722 5.072 4.350 -0.000 0.000 0.287 69 T C 0.633 175.313 174.700 -0.035 0.000 1.050 69 T CA -0.567 61.509 62.100 -0.040 0.000 1.011 69 T CB 1.705 70.544 68.868 -0.048 0.000 1.195 69 T HN 0.121 nan 8.240 nan 0.000 0.540 70 R N 0.094 120.576 120.500 -0.030 0.000 2.515 70 R HA 0.250 4.590 4.340 -0.000 0.000 0.294 70 R C -0.146 176.140 176.300 -0.023 0.000 1.021 70 R CA -0.232 55.854 56.100 -0.023 0.000 1.081 70 R CB 0.159 30.448 30.300 -0.018 0.000 1.263 70 R HN 0.551 nan 8.270 nan 0.000 0.557 71 T N 0.885 115.420 114.554 -0.031 0.000 2.837 71 T HA 0.218 4.567 4.350 -0.000 0.000 0.285 71 T C 0.046 174.726 174.700 -0.032 0.000 0.984 71 T CA 0.161 62.243 62.100 -0.029 0.000 1.049 71 T CB 1.882 70.727 68.868 -0.039 0.000 0.947 71 T HN -0.081 nan 8.240 nan 0.000 0.472 72 T N 4.041 118.586 114.554 -0.014 0.000 2.770 72 T HA 0.549 4.898 4.350 -0.000 0.000 0.283 72 T C -0.900 173.795 174.700 -0.008 0.000 0.988 72 T CA -0.548 61.537 62.100 -0.026 0.000 0.957 72 T CB 0.823 69.707 68.868 0.027 0.000 0.930 72 T HN 0.294 nan 8.240 nan 0.000 0.443 73 L N 4.406 125.576 121.223 -0.087 0.000 2.341 73 L HA 0.683 5.023 4.340 -0.000 0.000 0.278 73 L C -1.790 174.997 176.870 -0.138 0.000 1.005 73 L CA -0.659 54.155 54.840 -0.044 0.000 0.818 73 L CB 0.965 42.993 42.059 -0.052 0.000 1.259 73 L HN 0.579 nan 8.230 nan 0.000 0.418 74 Y N 4.466 124.764 120.300 -0.004 0.000 2.485 74 Y HA 0.648 5.197 4.550 -0.000 0.000 0.345 74 Y C -0.652 175.254 175.900 0.009 0.000 0.998 74 Y CA -0.660 57.443 58.100 0.005 0.000 1.059 74 Y CB 2.084 40.550 38.460 0.011 0.000 1.234 74 Y HN 0.385 nan 8.280 nan 0.000 0.461 75 L N 3.412 124.733 121.223 0.163 0.000 2.305 75 L HA 0.443 4.783 4.340 -0.000 0.000 0.284 75 L C -0.551 176.388 176.870 0.115 0.000 1.013 75 L CA -1.220 53.683 54.840 0.105 0.000 0.819 75 L CB 1.562 43.654 42.059 0.055 0.000 1.227 75 L HN 0.403 nan 8.230 nan 0.000 0.417 76 K N 3.879 124.339 120.400 0.100 0.000 2.349 76 K HA 0.149 4.469 4.320 -0.000 0.000 0.288 76 K C 0.015 176.658 176.600 0.071 0.000 1.058 76 K CA -0.087 56.254 56.287 0.089 0.000 0.953 76 K CB 0.499 33.052 32.500 0.089 0.000 0.997 76 K HN 0.280 nan 8.250 nan 0.000 0.477 77 R N 4.482 125.021 120.500 0.064 0.000 4.496 77 R HA 0.048 4.388 4.340 -0.000 0.000 0.211 77 R C -0.140 176.191 176.300 0.051 0.000 1.738 77 R CA -0.126 56.005 56.100 0.051 0.000 1.528 77 R CB 0.037 30.362 30.300 0.042 0.000 1.414 77 R HN 0.653 nan 8.270 nan 0.000 0.812 78 E N 1.040 121.277 120.200 0.063 0.000 2.409 78 E HA -0.138 4.212 4.350 -0.000 0.000 0.198 78 E C 1.042 177.683 176.600 0.068 0.000 1.024 78 E CA 0.721 57.169 56.400 0.080 0.000 0.861 78 E CB 0.195 29.967 29.700 0.120 0.000 0.788 78 E HN 0.522 nan 8.360 nan 0.000 0.521 79 D N 0.093 120.524 120.400 0.052 0.000 2.312 79 D HA -0.148 4.492 4.640 -0.000 0.000 0.211 79 D C 1.645 177.957 176.300 0.021 0.000 0.964 79 D CA 0.381 54.402 54.000 0.036 0.000 0.877 79 D CB -0.212 40.603 40.800 0.025 0.000 0.924 79 D HN 0.254 nan 8.370 nan 0.000 0.515 80 L N -0.189 121.048 121.223 0.023 0.000 2.592 80 L HA 0.168 4.508 4.340 -0.000 0.000 0.227 80 L C 0.798 177.678 176.870 0.016 0.000 1.127 80 L CA -0.465 54.383 54.840 0.015 0.000 0.884 80 L CB 0.024 42.091 42.059 0.014 0.000 1.065 80 L HN 0.008 nan 8.230 nan 0.000 0.457 81 L N 0.081 121.319 121.223 0.024 0.000 2.439 81 L HA 0.083 4.422 4.340 -0.000 0.000 0.269 81 L C 0.565 177.448 176.870 0.023 0.000 1.179 81 L CA -0.013 54.844 54.840 0.029 0.000 0.828 81 L CB 0.265 42.349 42.059 0.041 0.000 1.106 81 L HN 0.052 nan 8.230 nan 0.000 0.467 82 H N 3.385 122.401 119.070 -0.090 0.000 3.094 82 H HA 0.345 4.901 4.556 -0.001 0.000 0.320 82 H C 1.060 176.337 175.328 -0.085 0.000 1.000 82 H CA 0.894 56.858 56.048 -0.140 0.000 1.413 82 H CB 0.322 29.906 29.762 -0.297 0.000 1.405 82 H HN 0.768 nan 8.280 nan 0.000 0.586 83 G N 2.456 110.937 108.800 -0.532 0.000 2.232 83 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.226 83 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.226 83 G C 1.261 176.054 174.900 -0.177 0.000 0.996 83 G CA 0.614 45.468 45.100 -0.409 0.000 0.626 83 G HN 1.833 nan 8.290 nan 0.000 0.509 84 G N -0.848 107.889 108.800 -0.106 0.000 2.176 84 G HA2 0.351 4.310 3.960 -0.000 0.000 0.253 84 G HA3 0.351 4.310 3.960 -0.000 0.000 0.253 84 G C 0.611 175.506 174.900 -0.009 0.000 0.979 84 G CA 1.196 46.270 45.100 -0.043 0.000 0.641 84 G HN 2.550 nan 8.290 nan 0.000 0.530 85 A N -1.023 121.787 122.820 -0.016 0.000 2.609 85 A HA 0.726 5.046 4.320 -0.000 0.000 0.291 85 A C 0.814 178.400 177.584 0.004 0.000 1.096 85 A CA 0.557 52.613 52.037 0.032 0.000 0.684 85 A CB 0.179 19.176 19.000 -0.005 0.000 1.282 85 A HN 1.129 nan 8.150 nan 0.000 0.412 86 H N 0.518 119.602 119.070 0.023 0.000 2.489 86 H HA -0.041 4.514 4.556 -0.001 0.000 0.293 86 H C 0.970 176.333 175.328 0.057 0.000 1.066 86 H CA 1.651 57.723 56.048 0.040 0.000 1.305 86 H CB -0.181 29.603 29.762 0.037 0.000 1.386 86 H HN 0.716 nan 8.280 nan 0.000 0.551 87 K N 0.397 120.324 120.400 -0.788 0.000 2.173 87 K HA -0.127 4.193 4.320 -0.000 0.000 0.207 87 K C 2.090 178.625 176.600 -0.108 0.000 1.046 87 K CA 1.920 57.938 56.287 -0.448 0.000 0.929 87 K CB -0.085 32.234 32.500 -0.302 0.000 0.720 87 K HN 0.323 nan 8.250 nan 0.000 0.453 88 T N 1.442 115.959 114.554 -0.062 0.000 2.759 88 T HA -0.124 4.225 4.350 -0.000 0.000 0.269 88 T C 1.495 176.263 174.700 0.114 0.000 1.042 88 T CA 1.252 63.374 62.100 0.036 0.000 1.140 88 T CB -0.249 68.644 68.868 0.042 0.000 0.864 88 T HN 0.253 nan 8.240 nan 0.000 0.455 89 N N 1.830 120.604 118.700 0.123 0.000 2.018 89 N HA -0.172 4.567 4.740 -0.000 0.000 0.196 89 N C 2.101 177.796 175.510 0.307 0.000 1.043 89 N CA 1.935 55.108 53.050 0.206 0.000 0.856 89 N CB -0.551 38.057 38.487 0.202 0.000 1.042 89 N HN 0.664 nan 8.380 nan 0.000 0.423 90 Q N 0.932 120.893 119.800 0.268 0.000 2.245 90 Q HA -0.006 4.334 4.340 -0.000 0.000 0.201 90 Q C 1.879 178.000 176.000 0.202 0.000 0.955 90 Q CA 1.170 57.163 55.803 0.315 0.000 0.870 90 Q CB -0.492 28.443 28.738 0.328 0.000 0.945 90 Q HN 0.304 nan 8.270 nan 0.000 0.461 91 V N -1.397 118.602 119.914 0.142 0.000 2.515 91 V HA -0.117 4.003 4.120 -0.000 0.000 0.250 91 V C 2.125 178.243 176.094 0.039 0.000 1.058 91 V CA 1.224 63.585 62.300 0.102 0.000 1.064 91 V CB -0.780 31.080 31.823 0.063 0.000 0.675 91 V HN 0.349 nan 8.190 nan 0.000 0.461 92 L N 1.325 122.576 121.223 0.047 0.000 2.056 92 L HA 0.061 4.400 4.340 -0.000 0.000 0.207 92 L C 2.863 179.554 176.870 -0.298 0.000 1.078 92 L CA 1.716 56.548 54.840 -0.013 0.000 0.749 92 L CB -1.173 40.979 42.059 0.156 0.000 0.901 92 L HN 0.473 nan 8.230 nan 0.000 0.433 93 G N -1.075 107.327 108.800 -0.663 0.000 2.421 93 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.216 93 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.216 93 G C 1.507 176.064 174.900 -0.572 0.000 1.171 93 G CA 0.287 44.396 45.100 -1.651 0.000 0.775 93 G HN 0.351 nan 8.290 nan 0.000 0.543 94 Q N 0.038 119.815 119.800 -0.038 0.000 2.124 94 Q HA -0.002 4.338 4.340 -0.000 0.000 0.202 94 Q C 3.002 179.015 176.000 0.021 0.000 0.977 94 Q CA 1.084 56.991 55.803 0.172 0.000 0.850 94 Q CB -0.211 28.706 28.738 0.300 0.000 0.901 94 Q HN 0.491 nan 8.270 nan 0.000 0.429 95 A N 0.717 123.531 122.820 -0.011 0.000 1.930 95 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 95 A C 2.010 179.566 177.584 -0.047 0.000 1.175 95 A CA 0.868 52.898 52.037 -0.013 0.000 0.627 95 A CB -0.496 18.485 19.000 -0.031 0.000 0.815 95 A HN 0.276 nan 8.150 nan 0.000 0.443 96 L N -0.720 120.438 121.223 -0.108 0.000 2.141 96 L HA -0.120 4.220 4.340 -0.000 0.000 0.209 96 L C 2.488 179.458 176.870 0.166 0.000 1.094 96 L CA 0.749 55.547 54.840 -0.070 0.000 0.763 96 L CB -0.383 41.445 42.059 -0.384 0.000 0.908 96 L HN 0.388 nan 8.230 nan 0.000 0.437 97 L N -0.616 120.712 121.223 0.176 0.000 2.056 97 L HA -0.180 4.160 4.340 -0.000 0.000 0.207 97 L C 2.870 179.722 176.870 -0.029 0.000 1.078 97 L CA 1.076 55.982 54.840 0.109 0.000 0.749 97 L CB -0.633 41.453 42.059 0.044 0.000 0.901 97 L HN 0.242 nan 8.230 nan 0.000 0.433 98 A N 0.342 123.093 122.820 -0.115 0.000 1.908 98 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 98 A C 2.294 179.895 177.584 0.029 0.000 1.181 98 A CA 1.849 53.848 52.037 -0.063 0.000 0.627 98 A CB -0.346 18.669 19.000 0.025 0.000 0.818 98 A HN 0.333 nan 8.150 nan 0.000 0.445 99 K N -0.957 119.463 120.400 0.032 0.000 2.097 99 K HA -0.100 4.219 4.320 -0.000 0.000 0.205 99 K C 2.340 178.971 176.600 0.052 0.000 1.050 99 K CA 1.224 57.535 56.287 0.039 0.000 0.938 99 K CB -0.175 32.337 32.500 0.020 0.000 0.718 99 K HN 0.443 nan 8.250 nan 0.000 0.442 100 R N 0.990 121.536 120.500 0.076 0.000 2.105 100 R HA -0.068 4.272 4.340 -0.000 0.000 0.239 100 R C 1.770 178.096 176.300 0.043 0.000 1.135 100 R CA 1.414 57.558 56.100 0.074 0.000 0.967 100 R CB -0.047 30.307 30.300 0.090 0.000 0.861 100 R HN 0.176 nan 8.270 nan 0.000 0.442 101 M N -0.517 119.108 119.600 0.041 0.000 2.628 101 M HA 0.110 4.589 4.480 -0.000 0.000 0.232 101 M C 0.798 177.132 176.300 0.057 0.000 1.128 101 M CA 0.820 56.150 55.300 0.050 0.000 1.040 101 M CB 0.835 33.478 32.600 0.072 0.000 1.608 101 M HN 0.507 nan 8.290 nan 0.000 0.507 102 G N 1.569 110.400 108.800 0.050 0.000 2.143 102 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.248 102 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.248 102 G C -0.131 174.803 174.900 0.057 0.000 0.991 102 G CA 0.037 45.165 45.100 0.045 0.000 0.689 102 G HN 0.451 nan 8.290 nan 0.000 0.522 103 K N 0.110 120.555 120.400 0.076 0.000 2.118 103 K HA 0.584 4.904 4.320 -0.000 0.000 0.267 103 K C 1.177 177.825 176.600 0.079 0.000 0.991 103 K CA 0.069 56.415 56.287 0.098 0.000 0.916 103 K CB 1.394 33.989 32.500 0.158 0.000 1.041 103 K HN 0.364 nan 8.250 nan 0.000 0.455 104 S N 0.471 116.217 115.700 0.076 0.000 2.666 104 S HA 0.122 4.592 4.470 -0.000 0.000 0.239 104 S C -0.194 174.444 174.600 0.063 0.000 1.031 104 S CA -0.545 57.689 58.200 0.056 0.000 1.015 104 S CB 0.182 63.405 63.200 0.039 0.000 0.981 104 S HN 0.596 nan 8.310 nan 0.000 0.547 105 E N 1.140 121.397 120.200 0.095 0.000 2.256 105 E HA 0.574 4.923 4.350 -0.000 0.000 0.267 105 E C -1.267 175.412 176.600 0.131 0.000 0.892 105 E CA -0.920 55.539 56.400 0.099 0.000 0.775 105 E CB 1.718 31.480 29.700 0.104 0.000 1.207 105 E HN 0.164 nan 8.360 nan 0.000 0.420 106 I N 2.956 123.583 120.570 0.094 0.000 2.465 106 I HA 0.427 4.597 4.170 -0.000 0.000 0.291 106 I C -0.377 175.778 176.117 0.062 0.000 1.014 106 I CA -0.624 60.726 61.300 0.084 0.000 1.093 106 I CB 1.433 39.461 38.000 0.047 0.000 1.267 106 I HN 0.513 nan 8.210 nan 0.000 0.431 107 I N 4.802 125.409 120.570 0.061 0.000 2.433 107 I HA 0.724 4.894 4.170 -0.000 0.000 0.292 107 I C 0.054 176.241 176.117 0.118 0.000 1.001 107 I CA -0.321 61.059 61.300 0.134 0.000 1.119 107 I CB 2.006 40.133 38.000 0.212 0.000 1.289 107 I HN 0.702 nan 8.210 nan 0.000 0.438 108 A N 5.809 128.719 122.820 0.151 0.000 2.583 108 A HA 0.889 5.209 4.320 -0.000 0.000 0.289 108 A C -1.375 176.353 177.584 0.240 0.000 1.151 108 A CA -0.499 51.621 52.037 0.138 0.000 0.695 108 A CB 2.172 21.127 19.000 -0.075 0.000 1.290 108 A HN 0.658 nan 8.150 nan 0.000 0.419 109 E N 0.013 120.363 120.200 0.251 0.000 2.408 109 E HA 0.730 5.080 4.350 -0.000 0.000 0.275 109 E C -1.545 175.153 176.600 0.164 0.000 0.935 109 E CA -0.500 56.028 56.400 0.213 0.000 0.775 109 E CB 1.977 31.803 29.700 0.211 0.000 1.277 109 E HN 0.764 nan 8.360 nan 0.000 0.455 110 T N 0.121 114.737 114.554 0.103 0.000 2.889 110 T HA 0.600 4.949 4.350 -0.000 0.000 0.315 110 T C -0.064 174.664 174.700 0.046 0.000 1.291 110 T CA 0.168 62.315 62.100 0.079 0.000 1.028 110 T CB 1.357 70.258 68.868 0.054 0.000 1.235 110 T HN 0.557 nan 8.240 nan 0.000 0.491 111 G N 1.267 110.087 108.800 0.033 0.000 2.765 111 G HA2 0.422 4.382 3.960 -0.000 0.000 0.218 111 G HA3 0.422 4.382 3.960 -0.000 0.000 0.218 111 G C 1.709 176.623 174.900 0.024 0.000 1.271 111 G CA 0.722 45.837 45.100 0.025 0.000 0.865 111 G HN 0.971 nan 8.290 nan 0.000 0.604 112 A N -0.342 122.491 122.820 0.021 0.000 2.019 112 A HA 0.343 4.663 4.320 -0.000 0.000 0.219 112 A C 2.195 179.793 177.584 0.023 0.000 1.164 112 A CA 2.094 54.144 52.037 0.021 0.000 0.644 112 A CB -0.696 18.312 19.000 0.014 0.000 0.805 112 A HN 1.894 nan 8.150 nan 0.000 0.449 113 G N -2.181 106.633 108.800 0.022 0.000 2.195 113 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.224 113 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.224 113 G C 0.876 175.778 174.900 0.004 0.000 0.990 113 G CA 0.616 45.725 45.100 0.015 0.000 0.639 113 G HN 0.532 nan 8.290 nan 0.000 0.514 114 Q N -0.665 119.142 119.800 0.012 0.000 2.079 114 Q HA -0.020 4.320 4.340 -0.000 0.000 0.200 114 Q C 2.004 178.009 176.000 0.008 0.000 0.974 114 Q CA 1.158 56.962 55.803 0.001 0.000 0.840 114 Q CB -0.214 28.526 28.738 0.004 0.000 0.898 114 Q HN 0.778 nan 8.270 nan 0.000 0.430 115 H N 0.044 119.073 119.070 -0.068 0.000 2.389 115 H HA -0.053 4.503 4.556 -0.001 0.000 0.299 115 H C 1.979 177.267 175.328 -0.066 0.000 1.081 115 H CA 1.034 57.032 56.048 -0.083 0.000 1.345 115 H CB 0.159 29.864 29.762 -0.095 0.000 1.393 115 H HN 0.307 nan 8.280 nan 0.000 0.520 116 G N 0.510 109.227 108.800 -0.139 0.000 2.446 116 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.217 116 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.217 116 G C 1.839 176.639 174.900 -0.166 0.000 1.168 116 G CA 1.034 46.027 45.100 -0.178 0.000 0.771 116 G HN 0.329 nan 8.290 nan 0.000 0.551 117 V N 1.528 121.376 119.914 -0.109 0.000 2.343 117 V HA -0.126 3.994 4.120 -0.000 0.000 0.247 117 V C 3.326 179.354 176.094 -0.110 0.000 1.051 117 V CA 2.023 64.267 62.300 -0.094 0.000 1.036 117 V CB -0.825 30.956 31.823 -0.070 0.000 0.654 117 V HN 0.490 nan 8.190 nan 0.000 0.451 118 A N -0.470 122.276 122.820 -0.125 0.000 1.902 118 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 118 A C 2.494 180.005 177.584 -0.121 0.000 1.181 118 A CA 2.287 54.261 52.037 -0.103 0.000 0.623 118 A CB -0.720 18.238 19.000 -0.069 0.000 0.818 118 A HN 0.504 nan 8.150 nan 0.000 0.443 119 S N -0.202 115.349 115.700 -0.248 0.000 2.368 119 S HA -0.035 4.435 4.470 -0.000 0.000 0.225 119 S C 2.301 176.825 174.600 -0.126 0.000 1.030 119 S CA 1.196 59.258 58.200 -0.231 0.000 0.999 119 S CB -0.450 62.515 63.200 -0.392 0.000 0.844 119 S HN 0.795 nan 8.310 nan 0.000 0.459 120 A N 1.853 124.600 122.820 -0.121 0.000 1.898 120 A HA -0.037 4.283 4.320 -0.000 0.000 0.216 120 A C 2.184 179.745 177.584 -0.039 0.000 1.181 120 A CA 1.612 53.603 52.037 -0.077 0.000 0.620 120 A CB -0.733 18.219 19.000 -0.080 0.000 0.819 120 A HN 0.526 nan 8.150 nan 0.000 0.442 121 L N -1.622 119.590 121.223 -0.019 0.000 2.056 121 L HA 0.149 4.489 4.340 -0.000 0.000 0.207 121 L C 2.369 179.277 176.870 0.064 0.000 1.078 121 L CA 2.185 57.058 54.840 0.056 0.000 0.749 121 L CB -1.325 40.793 42.059 0.098 0.000 0.901 121 L HN 0.174 nan 8.230 nan 0.000 0.433 122 A N -0.203 122.636 122.820 0.031 0.000 1.930 122 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 122 A C 2.410 179.965 177.584 -0.048 0.000 1.175 122 A CA 1.845 53.876 52.037 -0.009 0.000 0.627 122 A CB -0.994 18.006 19.000 -0.001 0.000 0.815 122 A HN 0.565 nan 8.150 nan 0.000 0.443 123 S N -0.128 115.552 115.700 -0.034 0.000 2.383 123 S HA -0.007 4.463 4.470 -0.000 0.000 0.227 123 S C 2.299 176.876 174.600 -0.039 0.000 1.026 123 S CA 1.078 59.258 58.200 -0.034 0.000 0.981 123 S CB -0.415 62.768 63.200 -0.029 0.000 0.818 123 S HN 0.783 nan 8.310 nan 0.000 0.472 124 A N 1.438 124.239 122.820 -0.033 0.000 1.877 124 A HA -0.055 4.265 4.320 -0.000 0.000 0.216 124 A C 2.136 179.688 177.584 -0.053 0.000 1.186 124 A CA 1.445 53.465 52.037 -0.029 0.000 0.620 124 A CB -0.778 18.219 19.000 -0.006 0.000 0.822 124 A HN 0.425 nan 8.150 nan 0.000 0.443 125 L N -0.569 120.601 121.223 -0.089 0.000 2.046 125 L HA -0.020 4.320 4.340 -0.000 0.000 0.208 125 L C 1.671 178.442 176.870 -0.165 0.000 1.077 125 L CA 1.736 56.462 54.840 -0.190 0.000 0.747 125 L CB -0.249 41.544 42.059 -0.444 0.000 0.896 125 L HN 0.359 nan 8.230 nan 0.000 0.432 126 L N -0.287 120.857 121.223 -0.131 0.000 2.685 126 L HA 0.343 4.683 4.340 -0.000 0.000 0.233 126 L C 1.185 178.018 176.870 -0.062 0.000 1.173 126 L CA 0.314 55.092 54.840 -0.104 0.000 0.961 126 L CB -0.603 41.394 42.059 -0.103 0.000 1.217 126 L HN 0.454 nan 8.230 nan 0.000 0.478 127 G N 0.934 109.703 108.800 -0.052 0.000 2.221 127 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.265 127 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.265 127 G C -0.055 174.835 174.900 -0.016 0.000 1.041 127 G CA 0.019 45.101 45.100 -0.031 0.000 0.807 127 G HN 0.283 nan 8.290 nan 0.000 0.502 128 L N -0.603 120.611 121.223 -0.015 0.000 2.317 128 L HA 0.487 4.827 4.340 -0.000 0.000 0.281 128 L C 0.643 177.514 176.870 0.002 0.000 1.024 128 L CA -0.962 53.880 54.840 0.003 0.000 0.810 128 L CB 1.539 43.605 42.059 0.012 0.000 1.240 128 L HN 0.005 nan 8.230 nan 0.000 0.427 129 K N 2.079 122.487 120.400 0.012 0.000 2.316 129 K HA 0.254 4.574 4.320 -0.000 0.000 0.289 129 K C -0.757 175.848 176.600 0.008 0.000 1.070 129 K CA -0.286 56.005 56.287 0.007 0.000 0.928 129 K CB 1.031 33.539 32.500 0.014 0.000 1.039 129 K HN 0.485 nan 8.250 nan 0.000 0.480 130 C N 5.054 124.347 119.300 -0.012 0.000 2.303 130 C HA 0.473 4.932 4.460 -0.000 0.000 0.326 130 C C -0.447 174.516 174.990 -0.046 0.000 1.285 130 C CA -0.744 58.260 59.018 -0.023 0.000 1.675 130 C CB -0.332 27.384 27.740 -0.041 0.000 2.289 130 C HN 0.940 nan 8.230 nan 0.000 0.512 131 R N 5.829 126.299 120.500 -0.051 0.000 2.480 131 R HA 0.779 5.118 4.340 -0.000 0.000 0.306 131 R C -1.562 174.650 176.300 -0.145 0.000 0.958 131 R CA -0.709 55.317 56.100 -0.124 0.000 0.861 131 R CB 0.891 31.106 30.300 -0.142 0.000 1.171 131 R HN 0.671 nan 8.270 nan 0.000 0.445 132 I N 3.669 124.124 120.570 -0.192 0.000 2.382 132 I HA 0.284 4.453 4.170 -0.000 0.000 0.286 132 I C -0.770 175.230 176.117 -0.194 0.000 1.002 132 I CA -1.175 60.051 61.300 -0.124 0.000 1.135 132 I CB 1.175 39.124 38.000 -0.085 0.000 1.288 132 I HN 0.549 nan 8.210 nan 0.000 0.448 133 Y N 6.427 126.736 120.300 0.014 0.000 2.319 133 Y HA 0.508 5.058 4.550 -0.001 0.000 0.328 133 Y C 0.271 176.169 175.900 -0.003 0.000 1.133 133 Y CA -0.084 58.020 58.100 0.006 0.000 1.265 133 Y CB 1.287 39.755 38.460 0.013 0.000 1.218 133 Y HN 0.493 nan 8.280 nan 0.000 0.508 134 M N 2.156 121.819 119.600 0.106 0.000 2.322 134 M HA 0.503 4.982 4.480 -0.000 0.000 0.286 134 M C -0.313 175.992 176.300 0.008 0.000 1.111 134 M CA -0.559 54.769 55.300 0.047 0.000 0.941 134 M CB 1.498 34.104 32.600 0.011 0.000 1.671 134 M HN 0.783 nan 8.290 nan 0.000 0.470 135 G N 2.115 110.917 108.800 0.004 0.000 2.353 135 G HA2 0.353 4.313 3.960 -0.000 0.000 0.239 135 G HA3 0.353 4.313 3.960 -0.000 0.000 0.239 135 G C 0.813 175.673 174.900 -0.067 0.000 1.295 135 G CA 0.272 45.354 45.100 -0.031 0.000 0.884 135 G HN 1.071 nan 8.290 nan 0.000 0.537 136 A N 2.500 125.228 122.820 -0.153 0.000 1.986 136 A HA -0.117 4.203 4.320 -0.000 0.000 0.220 136 A C 2.333 179.901 177.584 -0.026 0.000 1.171 136 A CA 1.850 53.793 52.037 -0.157 0.000 0.640 136 A CB -0.239 18.593 19.000 -0.281 0.000 0.811 136 A HN 0.712 nan 8.150 nan 0.000 0.451 137 K N -0.615 119.782 120.400 -0.005 0.000 2.097 137 K HA -0.125 4.195 4.320 -0.000 0.000 0.205 137 K C 1.279 177.889 176.600 0.017 0.000 1.050 137 K CA 1.320 57.618 56.287 0.019 0.000 0.938 137 K CB -0.190 32.324 32.500 0.023 0.000 0.718 137 K HN 0.453 nan 8.250 nan 0.000 0.442 138 D N 0.516 120.922 120.400 0.010 0.000 2.162 138 D HA -0.082 4.557 4.640 -0.000 0.000 0.203 138 D C 2.023 178.333 176.300 0.017 0.000 0.967 138 D CA 0.721 54.731 54.000 0.016 0.000 0.840 138 D CB 0.024 40.834 40.800 0.016 0.000 0.972 138 D HN -0.104 nan 8.370 nan 0.000 0.482 139 V N 1.814 121.733 119.914 0.007 0.000 2.282 139 V HA -0.292 3.828 4.120 -0.000 0.000 0.249 139 V C 2.833 178.941 176.094 0.023 0.000 1.057 139 V CA 2.688 64.996 62.300 0.013 0.000 1.032 139 V CB -0.990 30.833 31.823 0.001 0.000 0.645 139 V HN 0.346 nan 8.190 nan 0.000 0.447 140 E N 0.209 120.423 120.200 0.024 0.000 2.077 140 E HA -0.250 4.100 4.350 -0.000 0.000 0.193 140 E C 2.211 178.826 176.600 0.025 0.000 0.989 140 E CA 1.907 58.323 56.400 0.026 0.000 0.800 140 E CB -0.788 28.930 29.700 0.031 0.000 0.746 140 E HN 0.717 nan 8.360 nan 0.000 0.452 141 R N 0.192 120.709 120.500 0.027 0.000 2.320 141 R HA 0.182 4.522 4.340 -0.000 0.000 0.211 141 R C 1.449 177.771 176.300 0.037 0.000 0.931 141 R CA 0.807 56.926 56.100 0.031 0.000 1.071 141 R CB -0.150 30.171 30.300 0.034 0.000 1.025 141 R HN 0.367 nan 8.270 nan 0.000 0.495 142 Q N -0.866 118.956 119.800 0.037 0.000 2.139 142 Q HA 0.258 4.597 4.340 -0.000 0.000 0.301 142 Q C 0.603 176.636 176.000 0.054 0.000 0.874 142 Q CA -0.019 55.811 55.803 0.045 0.000 1.116 142 Q CB 0.656 29.418 28.738 0.039 0.000 1.278 142 Q HN 0.424 nan 8.270 nan 0.000 0.426 143 S N 1.778 117.507 115.700 0.048 0.000 2.378 143 S HA -0.174 4.296 4.470 -0.000 0.000 0.229 143 S C -0.770 173.886 174.600 0.093 0.000 1.052 143 S CA 1.865 60.096 58.200 0.050 0.000 1.084 143 S CB -0.871 62.337 63.200 0.013 0.000 0.950 143 S HN 0.360 nan 8.310 nan 0.000 0.440 144 P HA -0.058 nan 4.420 nan 0.000 0.213 144 P C 1.086 178.475 177.300 0.148 0.000 1.170 144 P CA 1.063 64.248 63.100 0.142 0.000 0.902 144 P CB -0.134 31.640 31.700 0.125 0.000 0.789 145 N N -0.863 117.893 118.700 0.094 0.000 2.223 145 N HA -0.090 4.650 4.740 -0.000 0.000 0.185 145 N C 1.725 177.272 175.510 0.061 0.000 1.016 145 N CA 0.783 53.870 53.050 0.061 0.000 0.863 145 N CB -1.046 37.462 38.487 0.036 0.000 0.983 145 N HN -0.010 nan 8.380 nan 0.000 0.429 146 V N 0.766 120.731 119.914 0.085 0.000 2.358 146 V HA -0.190 3.930 4.120 -0.000 0.000 0.246 146 V C 1.993 178.167 176.094 0.134 0.000 1.047 146 V CA 1.164 63.513 62.300 0.082 0.000 1.035 146 V CB -0.609 31.261 31.823 0.078 0.000 0.658 146 V HN 0.147 nan 8.190 nan 0.000 0.452 147 F N 1.300 121.250 119.950 0.000 0.000 2.134 147 F HA -0.122 4.405 4.527 -0.000 0.000 0.299 147 F C 2.531 178.331 175.800 -0.001 0.000 1.097 147 F CA 1.576 59.577 58.000 0.002 0.000 1.264 147 F CB -0.435 38.571 39.000 0.009 0.000 1.001 147 F HN -0.012 nan 8.300 nan 0.000 0.479 148 R N -0.425 120.057 120.500 -0.030 0.000 2.083 148 R HA -0.213 4.127 4.340 -0.000 0.000 0.237 148 R C 2.348 178.564 176.300 -0.140 0.000 1.137 148 R CA 2.125 58.144 56.100 -0.136 0.000 0.951 148 R CB -0.497 29.777 30.300 -0.044 0.000 0.851 148 R HN 0.344 nan 8.270 nan 0.000 0.434 149 M N -0.243 119.311 119.600 -0.076 0.000 2.080 149 M HA -0.193 4.287 4.480 -0.000 0.000 0.260 149 M C 2.263 178.510 176.300 -0.088 0.000 1.068 149 M CA 1.775 57.031 55.300 -0.073 0.000 1.109 149 M CB -0.243 32.328 32.600 -0.049 0.000 1.342 149 M HN 0.092 nan 8.290 nan 0.000 0.405 150 R N 0.121 120.571 120.500 -0.084 0.000 2.115 150 R HA -0.008 4.332 4.340 -0.000 0.000 0.226 150 R C 2.120 178.328 176.300 -0.153 0.000 1.100 150 R CA 0.920 56.972 56.100 -0.081 0.000 0.980 150 R CB -0.376 29.919 30.300 -0.007 0.000 0.875 150 R HN 0.383 nan 8.270 nan 0.000 0.445 151 L N 0.258 121.301 121.223 -0.301 0.000 2.083 151 L HA -0.143 4.197 4.340 -0.000 0.000 0.209 151 L C 2.056 178.824 176.870 -0.170 0.000 1.083 151 L CA 1.289 55.933 54.840 -0.327 0.000 0.752 151 L CB -0.141 41.623 42.059 -0.492 0.000 0.899 151 L HN 0.236 nan 8.230 nan 0.000 0.433 152 M N -0.980 118.539 119.600 -0.134 0.000 2.568 152 M HA 0.120 4.600 4.480 -0.000 0.000 0.226 152 M C 1.273 177.538 176.300 -0.060 0.000 1.148 152 M CA 0.670 55.924 55.300 -0.076 0.000 1.007 152 M CB 0.216 32.781 32.600 -0.058 0.000 1.651 152 M HN 0.390 nan 8.290 nan 0.000 0.488 153 G N 0.545 109.305 108.800 -0.066 0.000 2.179 153 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.260 153 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.260 153 G C 0.185 175.058 174.900 -0.045 0.000 0.977 153 G CA 0.096 45.168 45.100 -0.048 0.000 0.641 153 G HN 0.681 nan 8.290 nan 0.000 0.533 154 A N 0.042 122.829 122.820 -0.054 0.000 2.371 154 A HA 0.636 4.955 4.320 -0.000 0.000 0.257 154 A C 0.442 177.991 177.584 -0.057 0.000 1.089 154 A CA 0.536 52.539 52.037 -0.057 0.000 0.794 154 A CB 0.504 19.463 19.000 -0.068 0.000 1.029 154 A HN 0.775 nan 8.150 nan 0.000 0.488 155 E N 2.061 122.222 120.200 -0.066 0.000 2.130 155 E HA 0.425 4.774 4.350 -0.000 0.000 0.284 155 E C -1.338 175.199 176.600 -0.105 0.000 1.018 155 E CA -0.438 55.918 56.400 -0.073 0.000 0.817 155 E CB 0.755 30.408 29.700 -0.078 0.000 1.078 155 E HN 0.327 nan 8.360 nan 0.000 0.396 156 V N 7.319 127.185 119.914 -0.081 0.000 2.348 156 V HA 0.231 4.351 4.120 -0.000 0.000 0.270 156 V C 0.203 176.237 176.094 -0.100 0.000 1.037 156 V CA -0.463 61.784 62.300 -0.088 0.000 0.872 156 V CB 0.736 32.535 31.823 -0.040 0.000 1.002 156 V HN 0.682 nan 8.190 nan 0.000 0.464 157 I N 8.039 128.503 120.570 -0.176 0.000 2.291 157 I HA 0.289 4.459 4.170 -0.000 0.000 0.292 157 I C -2.289 173.784 176.117 -0.074 0.000 1.064 157 I CA -1.865 59.337 61.300 -0.164 0.000 1.269 157 I CB 1.325 39.088 38.000 -0.395 0.000 1.418 157 I HN 0.395 nan 8.210 nan 0.000 0.485 158 P HA 0.090 nan 4.420 nan 0.000 0.271 158 P C -0.533 176.639 177.300 -0.212 0.000 1.233 158 P CA -0.072 62.952 63.100 -0.126 0.000 0.764 158 P CB 0.728 32.366 31.700 -0.104 0.000 0.825 159 V N 5.149 124.944 119.914 -0.198 0.000 2.394 159 V HA 0.156 4.276 4.120 -0.000 0.000 0.282 159 V C 1.086 177.009 176.094 -0.285 0.000 1.031 159 V CA -0.134 62.084 62.300 -0.137 0.000 0.881 159 V CB 0.754 32.593 31.823 0.026 0.000 0.982 159 V HN 0.661 nan 8.190 nan 0.000 0.451 160 H N 1.365 120.469 119.070 0.057 0.000 2.705 160 H HA 0.146 4.701 4.556 -0.001 0.000 0.269 160 H C 1.382 176.730 175.328 0.034 0.000 0.998 160 H CA 0.418 56.490 56.048 0.040 0.000 1.193 160 H CB 0.811 30.595 29.762 0.036 0.000 1.485 160 H HN 0.680 nan 8.280 nan 0.000 0.521 161 S N 0.325 116.096 115.700 0.118 0.000 2.584 161 S HA 0.328 4.798 4.470 -0.000 0.000 0.270 161 S C 1.359 175.990 174.600 0.052 0.000 1.346 161 S CA 0.253 58.499 58.200 0.076 0.000 1.018 161 S CB 1.439 64.671 63.200 0.052 0.000 0.899 161 S HN 0.607 nan 8.310 nan 0.000 0.542 162 G N 1.919 110.744 108.800 0.041 0.000 2.634 162 G HA2 -0.360 3.599 3.960 -0.000 0.000 0.309 162 G HA3 -0.360 3.599 3.960 -0.000 0.000 0.309 162 G C 0.919 175.840 174.900 0.036 0.000 1.265 162 G CA 1.254 46.373 45.100 0.031 0.000 0.998 162 G HN 2.154 nan 8.290 nan 0.000 0.551 163 S N 0.358 116.075 115.700 0.028 0.000 2.631 163 S HA 0.495 4.965 4.470 -0.000 0.000 0.217 163 S C 1.634 176.252 174.600 0.031 0.000 0.958 163 S CA 1.328 59.545 58.200 0.028 0.000 0.920 163 S CB 0.035 63.247 63.200 0.020 0.000 0.776 163 S HN 2.607 nan 8.310 nan 0.000 0.517 164 A N 0.627 123.465 122.820 0.030 0.000 2.822 164 A HA -0.133 4.187 4.320 -0.000 0.000 0.287 164 A C 0.794 178.380 177.584 0.003 0.000 1.479 164 A CA 1.052 53.097 52.037 0.013 0.000 0.779 164 A CB -2.679 16.343 19.000 0.037 0.000 1.022 164 A HN 1.262 nan 8.150 nan 0.000 0.532 165 T N -4.716 109.843 114.554 0.008 0.000 2.768 165 T HA 0.666 5.016 4.350 -0.000 0.000 0.268 165 T C 1.106 175.810 174.700 0.008 0.000 0.969 165 T CA -0.093 62.013 62.100 0.009 0.000 1.008 165 T CB 0.421 69.297 68.868 0.014 0.000 1.371 165 T HN 1.124 nan 8.240 nan 0.000 0.587 166 L N 1.369 122.598 121.223 0.010 0.000 2.042 166 L HA -0.004 4.336 4.340 -0.000 0.000 0.210 166 L C 2.712 179.576 176.870 -0.009 0.000 1.076 166 L CA 2.395 57.239 54.840 0.006 0.000 0.749 166 L CB -1.104 40.960 42.059 0.008 0.000 0.893 166 L HN 0.905 nan 8.230 nan 0.000 0.432 167 K N -1.585 118.811 120.400 -0.007 0.000 2.152 167 K HA -0.188 4.132 4.320 -0.000 0.000 0.206 167 K C 1.526 178.117 176.600 -0.016 0.000 1.048 167 K CA 1.819 58.099 56.287 -0.011 0.000 0.933 167 K CB -0.660 31.850 32.500 0.016 0.000 0.721 167 K HN 0.367 nan 8.250 nan 0.000 0.447 168 D N 1.194 121.589 120.400 -0.007 0.000 2.149 168 D HA -0.049 4.591 4.640 -0.000 0.000 0.201 168 D C 2.054 178.338 176.300 -0.027 0.000 0.972 168 D CA 1.377 55.370 54.000 -0.011 0.000 0.835 168 D CB -0.030 40.772 40.800 0.003 0.000 0.966 168 D HN 0.433 nan 8.370 nan 0.000 0.476 169 A N 0.697 123.514 122.820 -0.006 0.000 1.897 169 A HA -0.132 4.188 4.320 -0.000 0.000 0.215 169 A C 2.544 180.101 177.584 -0.045 0.000 1.181 169 A CA 0.931 52.982 52.037 0.024 0.000 0.620 169 A CB -0.857 18.193 19.000 0.083 0.000 0.821 169 A HN 0.298 nan 8.150 nan 0.000 0.443 170 C N -0.134 119.139 119.300 -0.045 0.000 2.413 170 C HA -0.128 4.332 4.460 -0.000 0.000 0.276 170 C C 2.753 177.665 174.990 -0.130 0.000 1.236 170 C CA 1.176 60.150 59.018 -0.074 0.000 1.735 170 C CB -1.491 26.192 27.740 -0.093 0.000 2.031 170 C HN 0.764 nan 8.230 nan 0.000 0.474 171 N N 1.298 119.938 118.700 -0.101 0.000 2.036 171 N HA -0.194 4.546 4.740 -0.000 0.000 0.195 171 N C 1.925 177.329 175.510 -0.177 0.000 1.037 171 N CA 2.829 55.820 53.050 -0.099 0.000 0.855 171 N CB -0.323 38.130 38.487 -0.057 0.000 1.033 171 N HN 0.643 nan 8.380 nan 0.000 0.423 172 E N 0.550 120.597 120.200 -0.256 0.000 2.110 172 E HA -0.014 4.336 4.350 -0.000 0.000 0.193 172 E C 2.105 178.274 176.600 -0.718 0.000 0.988 172 E CA 1.564 57.702 56.400 -0.437 0.000 0.804 172 E CB -1.071 28.342 29.700 -0.479 0.000 0.745 172 E HN 0.659 nan 8.360 nan 0.000 0.458 173 A N 0.400 122.793 122.820 -0.713 0.000 1.902 173 A HA 0.036 4.356 4.320 -0.000 0.000 0.217 173 A C 2.511 179.920 177.584 -0.292 0.000 1.181 173 A CA 1.507 53.225 52.037 -0.532 0.000 0.623 173 A CB -0.354 18.527 19.000 -0.198 0.000 0.818 173 A HN 0.467 nan 8.150 nan 0.000 0.443 174 L N -1.103 119.955 121.223 -0.275 0.000 2.093 174 L HA -0.181 4.158 4.340 -0.000 0.000 0.208 174 L C 3.349 180.217 176.870 -0.002 0.000 1.085 174 L CA 1.218 55.986 54.840 -0.122 0.000 0.755 174 L CB -0.769 41.223 42.059 -0.113 0.000 0.904 174 L HN 0.548 nan 8.230 nan 0.000 0.435 175 R N 0.203 120.661 120.500 -0.069 0.000 2.073 175 R HA -0.243 4.097 4.340 -0.000 0.000 0.234 175 R C 1.905 178.219 176.300 0.022 0.000 1.134 175 R CA 1.999 58.082 56.100 -0.028 0.000 0.952 175 R CB -1.582 28.682 30.300 -0.061 0.000 0.850 175 R HN 0.410 nan 8.270 nan 0.000 0.433 176 D N -0.872 119.527 120.400 -0.003 0.000 2.106 176 D HA -0.208 4.432 4.640 -0.000 0.000 0.191 176 D C 1.822 178.255 176.300 0.222 0.000 0.997 176 D CA 1.596 55.659 54.000 0.105 0.000 0.834 176 D CB -0.484 40.400 40.800 0.139 0.000 0.956 176 D HN 0.621 nan 8.370 nan 0.000 0.448 177 W N 1.678 122.987 121.300 0.016 0.000 2.374 177 W HA -0.151 4.509 4.660 -0.000 0.000 0.288 177 W C 2.776 179.399 176.519 0.173 0.000 1.218 177 W CA 2.651 60.050 57.345 0.089 0.000 1.245 177 W CB -0.857 28.609 29.460 0.009 0.000 1.126 177 W HN 0.127 nan 8.180 nan 0.000 0.545 178 S N -1.060 114.723 115.700 0.138 0.000 2.419 178 S HA -0.072 4.398 4.470 -0.000 0.000 0.233 178 S C 1.980 176.672 174.600 0.153 0.000 1.016 178 S CA 1.502 59.733 58.200 0.052 0.000 0.974 178 S CB -0.960 62.252 63.200 0.019 0.000 0.786 178 S HN 0.248 nan 8.310 nan 0.000 0.492 179 G N 0.544 109.410 108.800 0.110 0.000 2.762 179 G HA2 0.178 4.137 3.960 -0.000 0.000 0.209 179 G HA3 0.178 4.137 3.960 -0.000 0.000 0.209 179 G C 1.306 176.194 174.900 -0.020 0.000 1.134 179 G CA 0.453 45.580 45.100 0.046 0.000 0.781 179 G HN 0.750 nan 8.290 nan 0.000 0.528 180 S N 0.047 115.781 115.700 0.056 0.000 2.578 180 S HA 0.090 4.560 4.470 -0.000 0.000 0.231 180 S C 1.797 176.420 174.600 0.038 0.000 0.994 180 S CA 0.007 58.229 58.200 0.037 0.000 0.956 180 S CB -0.594 62.695 63.200 0.148 0.000 0.870 180 S HN 0.549 nan 8.310 nan 0.000 0.494 181 Y N 1.406 121.697 120.300 -0.015 0.000 2.446 181 Y HA 0.054 4.604 4.550 -0.001 0.000 0.287 181 Y C 2.138 178.075 175.900 0.062 0.000 1.159 181 Y CA 0.885 58.961 58.100 -0.040 0.000 1.297 181 Y CB -1.402 36.728 38.460 -0.549 0.000 0.974 181 Y HN 0.357 nan 8.280 nan 0.000 0.557 182 E N 1.258 121.234 120.200 -0.374 0.000 2.204 182 E HA -0.109 4.241 4.350 -0.000 0.000 0.194 182 E C 1.877 178.482 176.600 0.008 0.000 0.989 182 E CA 1.819 58.117 56.400 -0.170 0.000 0.824 182 E CB -1.114 28.432 29.700 -0.256 0.000 0.756 182 E HN 0.734 nan 8.360 nan 0.000 0.477 183 T N -4.660 109.917 114.554 0.039 0.000 3.003 183 T HA 0.673 5.023 4.350 -0.000 0.000 0.261 183 T C 0.647 175.445 174.700 0.162 0.000 1.003 183 T CA 0.483 62.635 62.100 0.086 0.000 0.917 183 T CB 0.685 69.583 68.868 0.049 0.000 1.084 183 T HN 0.741 nan 8.240 nan 0.000 0.522 184 A N 1.180 124.155 122.820 0.258 0.000 2.386 184 A HA 0.716 5.036 4.320 -0.000 0.000 0.311 184 A C -1.325 176.582 177.584 0.539 0.000 1.068 184 A CA -0.764 51.477 52.037 0.340 0.000 0.743 184 A CB 1.124 20.324 19.000 0.334 0.000 1.258 184 A HN 0.552 nan 8.150 nan 0.000 0.429 185 H N 0.810 120.061 119.070 0.301 0.000 2.466 185 H HA 0.524 5.080 4.556 -0.001 0.000 0.338 185 H C -1.627 173.690 175.328 -0.018 0.000 1.091 185 H CA -0.635 55.576 56.048 0.272 0.000 1.207 185 H CB 0.911 30.785 29.762 0.187 0.000 1.466 185 H HN 0.590 nan 8.280 nan 0.000 0.493 186 Y N 5.959 125.477 120.300 -1.304 0.000 2.452 186 Y HA 0.212 4.761 4.550 -0.000 0.000 0.348 186 Y C -0.551 174.688 175.900 -1.103 0.000 0.985 186 Y CA -0.897 56.419 58.100 -1.308 0.000 1.214 186 Y CB 0.254 37.492 38.460 -2.036 0.000 1.136 186 Y HN 0.746 nan 8.280 nan 0.000 0.523 187 M N 8.802 127.824 119.600 -0.964 0.000 2.151 187 M HA 0.275 4.755 4.480 -0.000 0.000 0.349 187 M C -1.356 174.494 176.300 -0.750 0.000 1.284 187 M CA -0.385 54.574 55.300 -0.569 0.000 1.173 187 M CB 0.049 32.573 32.600 -0.127 0.000 1.469 187 M HN 0.750 nan 8.290 nan 0.000 0.439 188 L N 3.891 124.518 121.223 -0.993 0.000 2.380 188 L HA 0.361 4.701 4.340 -0.000 0.000 0.273 188 L C 1.130 177.632 176.870 -0.614 0.000 1.138 188 L CA 0.074 54.324 54.840 -0.985 0.000 0.832 188 L CB 1.161 42.448 42.059 -1.286 0.000 1.124 188 L HN 0.882 nan 8.230 nan 0.000 0.454 189 G N 1.805 110.073 108.800 -0.887 0.000 3.189 189 G HA2 0.108 4.068 3.960 -0.000 0.000 0.225 189 G HA3 0.108 4.068 3.960 -0.000 0.000 0.225 189 G C 0.253 174.872 174.900 -0.469 0.000 1.159 189 G CA 0.307 44.759 45.100 -1.079 0.000 0.763 189 G HN 0.565 nan 8.290 nan 0.000 0.549 190 T N -1.646 112.717 114.554 -0.318 0.000 2.762 190 T HA 0.520 4.870 4.350 -0.000 0.000 0.301 190 T C -0.553 174.088 174.700 -0.099 0.000 1.299 190 T CA 0.238 62.225 62.100 -0.188 0.000 1.005 190 T CB 1.262 69.961 68.868 -0.281 0.000 1.377 190 T HN 0.216 nan 8.240 nan 0.000 0.504 191 A N 1.265 124.062 122.820 -0.037 0.000 3.033 191 A HA 0.703 5.023 4.320 -0.000 0.000 0.250 191 A C 0.570 178.167 177.584 0.021 0.000 1.633 191 A CA 0.453 52.488 52.037 -0.004 0.000 1.290 191 A CB -1.551 17.452 19.000 0.006 0.000 1.048 191 A HN 1.148 nan 8.150 nan 0.000 0.648 192 A N -0.867 121.966 122.820 0.020 0.000 2.535 192 A HA 0.966 5.285 4.320 -0.000 0.000 0.296 192 A C 0.492 178.039 177.584 -0.062 0.000 1.248 192 A CA -0.070 52.016 52.037 0.081 0.000 0.686 192 A CB 0.157 19.308 19.000 0.252 0.000 1.315 192 A HN 2.291 nan 8.150 nan 0.000 0.460 193 G N -1.351 107.339 108.800 -0.183 0.000 2.698 193 G HA2 0.075 4.034 3.960 -0.000 0.000 0.225 193 G HA3 0.075 4.034 3.960 -0.000 0.000 0.225 193 G C -3.037 171.736 174.900 -0.211 0.000 1.345 193 G CA -0.207 44.493 45.100 -0.665 0.000 0.871 193 G HN 1.019 nan 8.290 nan 0.000 0.540 194 P HA 0.282 nan 4.420 nan 0.000 0.274 194 P C -0.180 177.187 177.300 0.111 0.000 1.231 194 P CA -0.094 63.022 63.100 0.026 0.000 0.790 194 P CB 0.810 32.534 31.700 0.040 0.000 0.951 195 H N 4.279 123.328 119.070 -0.035 0.000 2.948 195 H HA 0.035 4.591 4.556 -0.001 0.000 0.351 195 H C -1.358 173.913 175.328 -0.096 0.000 1.079 195 H CA -0.587 55.414 56.048 -0.078 0.000 1.407 195 H CB 0.301 29.973 29.762 -0.150 0.000 1.373 195 H HN 0.263 nan 8.280 nan 0.000 0.605 196 P HA -0.053 nan 4.420 nan 0.000 0.257 196 P C 0.383 177.336 177.300 -0.578 0.000 1.281 196 P CA 0.491 62.953 63.100 -1.064 0.000 0.826 196 P CB -0.011 31.066 31.700 -1.039 0.000 1.237 197 Y N 1.473 121.604 120.300 -0.282 0.000 2.165 197 Y HA -0.103 4.447 4.550 -0.001 0.000 0.286 197 Y C -0.208 175.574 175.900 -0.195 0.000 1.155 197 Y CA 1.942 59.895 58.100 -0.245 0.000 1.164 197 Y CB -2.427 35.912 38.460 -0.200 0.000 0.978 197 Y HN 0.179 nan 8.280 nan 0.000 0.513 198 P HA -0.130 nan 4.420 nan 0.000 0.216 198 P C 1.524 178.838 177.300 0.023 0.000 1.150 198 P CA 2.230 65.365 63.100 0.057 0.000 0.837 198 P CB -0.045 31.745 31.700 0.151 0.000 0.786 199 T N -0.741 113.828 114.554 0.025 0.000 2.770 199 T HA -0.054 4.296 4.350 -0.000 0.000 0.263 199 T C 1.761 176.240 174.700 -0.368 0.000 1.039 199 T CA 1.000 63.077 62.100 -0.039 0.000 1.142 199 T CB -0.829 68.033 68.868 -0.010 0.000 0.868 199 T HN 0.043 nan 8.240 nan 0.000 0.435 200 I N 0.885 121.015 120.570 -0.734 0.000 2.179 200 I HA -0.163 4.007 4.170 -0.000 0.000 0.242 200 I C 2.482 178.227 176.117 -0.620 0.000 1.088 200 I CA 0.989 61.594 61.300 -1.158 0.000 1.357 200 I CB -0.500 36.819 38.000 -1.135 0.000 1.051 200 I HN 0.077 nan 8.210 nan 0.000 0.409 201 V N 0.979 120.739 119.914 -0.257 0.000 2.343 201 V HA -0.305 3.815 4.120 -0.000 0.000 0.247 201 V C 2.652 178.766 176.094 0.033 0.000 1.051 201 V CA 2.110 64.390 62.300 -0.033 0.000 1.036 201 V CB -0.852 30.977 31.823 0.011 0.000 0.654 201 V HN 0.443 nan 8.190 nan 0.000 0.451 202 R N 0.145 120.639 120.500 -0.010 0.000 2.080 202 R HA -0.201 4.139 4.340 -0.000 0.000 0.236 202 R C 2.282 178.651 176.300 0.115 0.000 1.137 202 R CA 1.927 58.057 56.100 0.050 0.000 0.943 202 R CB -0.279 30.041 30.300 0.033 0.000 0.846 202 R HN 0.458 nan 8.270 nan 0.000 0.431 203 E N -0.020 120.226 120.200 0.077 0.000 2.153 203 E HA -0.162 4.187 4.350 -0.000 0.000 0.194 203 E C 1.619 178.491 176.600 0.453 0.000 0.988 203 E CA 0.874 57.406 56.400 0.219 0.000 0.811 203 E CB -0.124 29.742 29.700 0.276 0.000 0.746 203 E HN 0.362 nan 8.360 nan 0.000 0.466 204 F N 0.429 120.549 119.950 0.283 0.000 2.811 204 F HA 0.076 4.603 4.527 -0.001 0.000 0.301 204 F C 1.792 177.788 175.800 0.325 0.000 1.151 204 F CA 0.466 58.698 58.000 0.387 0.000 1.412 204 F CB 0.177 39.341 39.000 0.273 0.000 1.113 204 F HN -0.037 nan 8.300 nan 0.000 0.579 205 Q N -0.404 119.629 119.800 0.389 0.000 2.189 205 Q HA 0.100 4.440 4.340 -0.000 0.000 0.223 205 Q C 2.012 178.132 176.000 0.200 0.000 0.828 205 Q CA -0.032 55.934 55.803 0.271 0.000 0.967 205 Q CB 0.338 29.211 28.738 0.225 0.000 1.139 205 Q HN 0.497 nan 8.270 nan 0.000 0.497 206 R N 0.806 121.431 120.500 0.209 0.000 2.285 206 R HA -0.031 4.308 4.340 -0.000 0.000 0.213 206 R C 1.911 178.274 176.300 0.104 0.000 1.068 206 R CA 0.879 57.068 56.100 0.148 0.000 1.004 206 R CB -0.384 30.004 30.300 0.148 0.000 0.873 206 R HN 0.074 nan 8.270 nan 0.000 0.467 207 M N 0.385 120.046 119.600 0.102 0.000 2.358 207 M HA -0.050 4.430 4.480 -0.000 0.000 0.264 207 M C 1.681 178.009 176.300 0.046 0.000 1.064 207 M CA 1.433 56.758 55.300 0.042 0.000 1.093 207 M CB -0.810 31.783 32.600 -0.012 0.000 1.401 207 M HN 0.198 nan 8.290 nan 0.000 0.440 208 I N 1.489 122.106 120.570 0.080 0.000 2.142 208 I HA -0.178 3.992 4.170 -0.000 0.000 0.240 208 I C 2.821 179.001 176.117 0.105 0.000 1.078 208 I CA 1.592 62.946 61.300 0.090 0.000 1.343 208 I CB -1.079 36.981 38.000 0.101 0.000 1.046 208 I HN 0.432 nan 8.210 nan 0.000 0.405 209 G N 0.055 108.924 108.800 0.114 0.000 2.408 209 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.217 209 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.217 209 G C 1.510 176.361 174.900 -0.081 0.000 1.150 209 G CA 0.443 45.616 45.100 0.121 0.000 0.776 209 G HN 0.398 nan 8.290 nan 0.000 0.542 210 E N 0.362 120.514 120.200 -0.080 0.000 2.077 210 E HA -0.101 4.249 4.350 -0.000 0.000 0.193 210 E C 2.400 178.963 176.600 -0.063 0.000 0.989 210 E CA 1.069 57.401 56.400 -0.112 0.000 0.800 210 E CB -0.073 29.594 29.700 -0.055 0.000 0.746 210 E HN 0.542 nan 8.360 nan 0.000 0.452 211 E N 0.066 120.258 120.200 -0.013 0.000 2.047 211 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 211 E C 2.175 178.791 176.600 0.028 0.000 0.987 211 E CA 1.432 57.834 56.400 0.004 0.000 0.799 211 E CB -0.025 29.684 29.700 0.015 0.000 0.752 211 E HN 0.143 nan 8.360 nan 0.000 0.449 212 T N 1.255 115.856 114.554 0.077 0.000 2.699 212 T HA -0.243 4.106 4.350 -0.000 0.000 0.268 212 T C 1.792 176.591 174.700 0.166 0.000 1.036 212 T CA 1.663 63.846 62.100 0.139 0.000 1.147 212 T CB -0.159 68.872 68.868 0.271 0.000 0.862 212 T HN 0.133 nan 8.240 nan 0.000 0.446 213 K N 0.922 121.403 120.400 0.136 0.000 2.002 213 K HA -0.049 4.271 4.320 -0.000 0.000 0.209 213 K C 2.556 179.178 176.600 0.037 0.000 1.048 213 K CA 1.324 57.672 56.287 0.101 0.000 0.930 213 K CB -0.368 32.006 32.500 -0.211 0.000 0.714 213 K HN 0.273 nan 8.250 nan 0.000 0.438 214 A N 1.017 123.833 122.820 -0.007 0.000 1.902 214 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 214 A C 2.034 179.610 177.584 -0.013 0.000 1.181 214 A CA 1.649 53.679 52.037 -0.011 0.000 0.623 214 A CB -0.542 18.448 19.000 -0.017 0.000 0.818 214 A HN 0.517 nan 8.150 nan 0.000 0.443 215 Q N -1.340 118.451 119.800 -0.014 0.000 2.079 215 Q HA -0.090 4.250 4.340 -0.000 0.000 0.200 215 Q C 2.006 177.946 176.000 -0.101 0.000 0.974 215 Q CA 1.366 57.144 55.803 -0.041 0.000 0.840 215 Q CB -0.257 28.462 28.738 -0.033 0.000 0.898 215 Q HN 0.650 nan 8.270 nan 0.000 0.430 216 I N 0.409 120.911 120.570 -0.112 0.000 2.353 216 I HA -0.202 3.968 4.170 -0.000 0.000 0.248 216 I C 1.745 177.803 176.117 -0.099 0.000 1.119 216 I CA 1.133 62.316 61.300 -0.196 0.000 1.417 216 I CB -0.004 37.901 38.000 -0.157 0.000 1.078 216 I HN 0.156 nan 8.210 nan 0.000 0.421 217 L N -0.038 121.166 121.223 -0.032 0.000 2.083 217 L HA -0.217 4.123 4.340 -0.000 0.000 0.209 217 L C 2.191 179.051 176.870 -0.017 0.000 1.083 217 L CA 1.801 56.635 54.840 -0.011 0.000 0.752 217 L CB -0.762 41.301 42.059 0.006 0.000 0.899 217 L HN 0.303 nan 8.230 nan 0.000 0.433 218 D N 0.244 120.630 120.400 -0.023 0.000 2.097 218 D HA -0.195 4.445 4.640 -0.000 0.000 0.195 218 D C 2.115 178.409 176.300 -0.010 0.000 0.989 218 D CA 1.559 55.551 54.000 -0.013 0.000 0.827 218 D CB 0.193 40.986 40.800 -0.012 0.000 0.966 218 D HN 0.123 nan 8.370 nan 0.000 0.456 219 K N -0.675 119.706 120.400 -0.031 0.000 2.186 219 K HA 0.061 4.381 4.320 -0.000 0.000 0.202 219 K C 1.677 178.290 176.600 0.022 0.000 1.052 219 K CA 0.772 57.060 56.287 0.002 0.000 0.965 219 K CB 0.305 32.800 32.500 -0.008 0.000 0.746 219 K HN 0.079 nan 8.250 nan 0.000 0.457 220 E N -0.951 119.238 120.200 -0.019 0.000 2.465 220 E HA 0.086 4.436 4.350 -0.000 0.000 0.209 220 E C 0.848 177.454 176.600 0.010 0.000 0.951 220 E CA 0.557 56.966 56.400 0.014 0.000 0.997 220 E CB 1.337 31.039 29.700 0.003 0.000 1.025 220 E HN 0.372 nan 8.360 nan 0.000 0.500 221 G N 2.879 111.678 108.800 -0.001 0.000 2.143 221 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.248 221 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.248 221 G C 0.315 175.220 174.900 0.009 0.000 0.991 221 G CA 0.932 46.036 45.100 0.006 0.000 0.689 221 G HN 0.348 nan 8.290 nan 0.000 0.522 222 R N -1.789 118.714 120.500 0.006 0.000 2.741 222 R HA 0.714 5.053 4.340 -0.000 0.000 0.274 222 R C -0.728 175.582 176.300 0.016 0.000 1.029 222 R CA -1.258 54.850 56.100 0.014 0.000 0.880 222 R CB 0.617 30.924 30.300 0.011 0.000 1.264 222 R HN 0.175 nan 8.270 nan 0.000 0.465 223 L N 0.620 121.861 121.223 0.031 0.000 2.439 223 L HA 0.501 4.841 4.340 -0.000 0.000 0.259 223 L C -1.988 174.865 176.870 -0.028 0.000 1.129 223 L CA -2.280 52.587 54.840 0.044 0.000 0.803 223 L CB 0.867 42.983 42.059 0.095 0.000 1.161 223 L HN 0.462 nan 8.230 nan 0.000 0.462 224 P HA 0.082 nan 4.420 nan 0.000 0.274 224 P C -0.379 176.847 177.300 -0.124 0.000 1.237 224 P CA -0.351 62.671 63.100 -0.131 0.000 0.793 224 P CB 0.643 32.205 31.700 -0.229 0.000 0.977 225 D N -0.057 120.293 120.400 -0.084 0.000 2.224 225 D HA 0.095 4.735 4.640 -0.000 0.000 0.205 225 D C 0.470 176.703 176.300 -0.112 0.000 0.965 225 D CA 1.214 55.168 54.000 -0.076 0.000 0.852 225 D CB 0.261 41.033 40.800 -0.045 0.000 0.947 225 D HN 0.418 nan 8.370 nan 0.000 0.494 226 A N 0.010 122.750 122.820 -0.134 0.000 2.594 226 A HA 0.478 4.798 4.320 -0.000 0.000 0.296 226 A C -1.042 176.442 177.584 -0.166 0.000 1.061 226 A CA -0.772 51.169 52.037 -0.160 0.000 0.689 226 A CB 1.397 20.338 19.000 -0.099 0.000 1.280 226 A HN -0.048 nan 8.150 nan 0.000 0.406 227 V N -0.322 119.473 119.914 -0.198 0.000 2.555 227 V HA 0.913 5.033 4.120 -0.000 0.000 0.302 227 V C -0.579 175.549 176.094 0.057 0.000 1.038 227 V CA -0.674 61.569 62.300 -0.094 0.000 0.887 227 V CB 1.077 32.810 31.823 -0.151 0.000 0.991 227 V HN 0.697 nan 8.190 nan 0.000 0.434 228 I N 3.849 124.486 120.570 0.111 0.000 2.498 228 I HA 0.920 5.089 4.170 -0.000 0.000 0.290 228 I C 0.121 176.319 176.117 0.135 0.000 1.032 228 I CA -0.651 60.736 61.300 0.145 0.000 1.073 228 I CB 2.011 40.081 38.000 0.118 0.000 1.251 228 I HN 1.036 nan 8.210 nan 0.000 0.426 229 A N 3.971 126.862 122.820 0.117 0.000 2.574 229 A HA 0.686 5.006 4.320 -0.000 0.000 0.297 229 A C -0.464 177.092 177.584 -0.046 0.000 1.062 229 A CA -0.729 51.303 52.037 -0.009 0.000 0.686 229 A CB 1.064 19.973 19.000 -0.152 0.000 1.285 229 A HN 0.954 nan 8.150 nan 0.000 0.403 230 C N 0.518 119.784 119.300 -0.057 0.000 2.656 230 C HA 0.769 5.229 4.460 -0.000 0.000 0.391 230 C C 0.130 175.041 174.990 -0.132 0.000 1.300 230 C CA -0.504 58.480 59.018 -0.057 0.000 2.302 230 C CB -0.163 27.558 27.740 -0.033 0.000 2.655 230 C HN 0.743 nan 8.230 nan 0.000 0.656 231 V N 3.569 123.410 119.914 -0.121 0.000 2.419 231 V HA 0.601 4.720 4.120 -0.000 0.000 0.287 231 V C 0.772 176.805 176.094 -0.102 0.000 1.017 231 V CA 0.669 62.873 62.300 -0.159 0.000 0.844 231 V CB 0.736 32.457 31.823 -0.170 0.000 1.011 231 V HN 1.306 nan 8.190 nan 0.000 0.429 232 G N 3.294 112.042 108.800 -0.087 0.000 2.543 232 G HA2 0.304 4.264 3.960 -0.000 0.000 0.221 232 G HA3 0.304 4.264 3.960 -0.000 0.000 0.221 232 G C 1.302 176.235 174.900 0.055 0.000 1.902 232 G CA 0.735 45.826 45.100 -0.016 0.000 0.838 232 G HN 0.807 nan 8.290 nan 0.000 0.650 233 G N -0.751 107.974 108.800 -0.125 0.000 2.494 233 G HA2 0.358 4.317 3.960 -0.000 0.000 0.216 233 G HA3 0.358 4.317 3.960 -0.000 0.000 0.216 233 G C 1.169 176.073 174.900 0.007 0.000 1.140 233 G CA 1.081 46.092 45.100 -0.148 0.000 0.801 233 G HN 1.844 nan 8.290 nan 0.000 0.536 234 G N -0.429 108.345 108.800 -0.043 0.000 2.175 234 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.182 234 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.182 234 G C 1.451 176.407 174.900 0.094 0.000 1.003 234 G CA 1.023 46.125 45.100 0.004 0.000 0.666 234 G HN 1.153 nan 8.290 nan 0.000 0.506 235 S N 1.306 117.024 115.700 0.029 0.000 2.345 235 S HA -0.136 4.334 4.470 -0.000 0.000 0.219 235 S C 2.089 176.693 174.600 0.006 0.000 1.031 235 S CA 1.931 60.169 58.200 0.064 0.000 0.984 235 S CB -0.614 62.661 63.200 0.125 0.000 0.874 235 S HN 1.165 nan 8.310 nan 0.000 0.451 236 N N 2.939 121.524 118.700 -0.192 0.000 2.166 236 N HA 0.017 4.757 4.740 -0.000 0.000 0.186 236 N C 1.750 177.085 175.510 -0.292 0.000 1.019 236 N CA 1.384 54.165 53.050 -0.448 0.000 0.856 236 N CB -0.667 37.141 38.487 -1.131 0.000 0.993 236 N HN 0.519 nan 8.380 nan 0.000 0.426 237 A N 0.461 123.082 122.820 -0.331 0.000 1.873 237 A HA 0.014 4.334 4.320 -0.000 0.000 0.215 237 A C 2.234 179.410 177.584 -0.680 0.000 1.186 237 A CA 1.141 52.810 52.037 -0.613 0.000 0.616 237 A CB -0.817 17.759 19.000 -0.707 0.000 0.823 237 A HN 0.347 nan 8.150 nan 0.000 0.442 238 I N 0.311 120.765 120.570 -0.192 0.000 2.394 238 I HA -0.091 4.079 4.170 -0.000 0.000 0.251 238 I C 2.289 178.407 176.117 0.002 0.000 1.136 238 I CA 1.232 62.476 61.300 -0.093 0.000 1.425 238 I CB -0.583 37.349 38.000 -0.113 0.000 1.079 238 I HN 0.242 nan 8.210 nan 0.000 0.425 239 G N -0.020 108.780 108.800 -0.000 0.000 2.418 239 G HA2 -0.308 3.651 3.960 -0.000 0.000 0.217 239 G HA3 -0.308 3.651 3.960 -0.000 0.000 0.217 239 G C 1.622 176.584 174.900 0.104 0.000 1.158 239 G CA 1.057 46.202 45.100 0.074 0.000 0.771 239 G HN 0.399 nan 8.290 nan 0.000 0.545 240 M N -0.058 119.581 119.600 0.065 0.000 2.156 240 M HA 0.210 4.690 4.480 -0.000 0.000 0.264 240 M C 1.937 178.517 176.300 0.467 0.000 1.067 240 M CA 1.135 56.562 55.300 0.212 0.000 1.131 240 M CB -0.409 32.283 32.600 0.153 0.000 1.368 240 M HN 0.097 nan 8.290 nan 0.000 0.416 241 F N 0.528 120.604 119.950 0.211 0.000 2.206 241 F HA 0.170 4.697 4.527 -0.001 0.000 0.298 241 F C 2.554 178.488 175.800 0.223 0.000 1.090 241 F CA 0.568 58.712 58.000 0.239 0.000 1.323 241 F CB -2.050 37.049 39.000 0.166 0.000 1.028 241 F HN 0.276 nan 8.300 nan 0.000 0.492 242 A N 0.354 123.381 122.820 0.345 0.000 1.884 242 A HA -0.325 3.994 4.320 -0.000 0.000 0.219 242 A C 1.985 179.645 177.584 0.126 0.000 1.197 242 A CA 2.463 54.624 52.037 0.208 0.000 0.637 242 A CB -1.300 17.789 19.000 0.149 0.000 0.827 242 A HN 0.322 nan 8.150 nan 0.000 0.450 243 D N -2.191 118.219 120.400 0.017 0.000 2.350 243 D HA -0.040 4.599 4.640 -0.000 0.000 0.216 243 D C 0.991 177.131 176.300 -0.267 0.000 0.968 243 D CA 0.756 54.653 54.000 -0.171 0.000 0.894 243 D CB -0.170 40.426 40.800 -0.341 0.000 0.909 243 D HN 0.452 nan 8.370 nan 0.000 0.520 244 F N -0.587 119.413 119.950 0.083 0.000 2.721 244 F HA 0.307 4.833 4.527 -0.000 0.000 0.301 244 F C 1.781 177.598 175.800 0.029 0.000 1.096 244 F CA -0.228 57.799 58.000 0.045 0.000 1.308 244 F CB -0.066 38.952 39.000 0.031 0.000 1.086 244 F HN -0.041 nan 8.300 nan 0.000 0.587 245 I N 0.420 121.106 120.570 0.194 0.000 2.194 245 I HA -0.352 3.817 4.170 -0.000 0.000 0.246 245 I C 1.501 177.680 176.117 0.103 0.000 1.093 245 I CA 1.347 62.728 61.300 0.135 0.000 1.355 245 I CB -0.296 37.792 38.000 0.147 0.000 1.046 245 I HN 0.113 nan 8.210 nan 0.000 0.413 246 N N 0.293 119.049 118.700 0.095 0.000 2.398 246 N HA -0.020 4.720 4.740 -0.000 0.000 0.188 246 N C -0.282 175.271 175.510 0.072 0.000 1.122 246 N CA 0.587 53.681 53.050 0.074 0.000 0.866 246 N CB -0.116 38.407 38.487 0.061 0.000 0.970 246 N HN 0.280 nan 8.380 nan 0.000 0.462 247 D N 0.348 120.808 120.400 0.100 0.000 2.524 247 D HA 0.042 4.682 4.640 -0.000 0.000 0.222 247 D C 1.081 177.425 176.300 0.073 0.000 1.142 247 D CA 0.057 54.119 54.000 0.104 0.000 0.973 247 D CB 0.655 41.569 40.800 0.190 0.000 1.025 247 D HN 0.213 nan 8.370 nan 0.000 0.519 248 T N -2.159 112.421 114.554 0.043 0.000 3.025 248 T HA -0.181 4.168 4.350 -0.000 0.000 0.270 248 T C 1.777 176.476 174.700 -0.000 0.000 1.126 248 T CA 0.946 63.056 62.100 0.018 0.000 1.105 248 T CB -0.034 68.843 68.868 0.016 0.000 0.884 248 T HN 0.206 nan 8.240 nan 0.000 0.522 249 S N 0.185 115.889 115.700 0.006 0.000 2.527 249 S HA 0.198 4.668 4.470 -0.000 0.000 0.222 249 S C 0.559 175.137 174.600 -0.037 0.000 0.985 249 S CA -0.491 57.703 58.200 -0.011 0.000 0.921 249 S CB -0.360 62.839 63.200 -0.000 0.000 0.772 249 S HN 0.362 nan 8.310 nan 0.000 0.529 250 V N 2.590 122.479 119.914 -0.041 0.000 2.364 250 V HA 0.618 4.738 4.120 -0.000 0.000 0.272 250 V C 1.061 177.060 176.094 -0.158 0.000 1.036 250 V CA -0.536 61.696 62.300 -0.113 0.000 0.880 250 V CB 0.503 32.240 31.823 -0.142 0.000 0.991 250 V HN 0.440 nan 8.190 nan 0.000 0.460 251 G N 5.179 113.875 108.800 -0.173 0.000 2.491 251 G HA2 0.491 4.451 3.960 -0.000 0.000 0.242 251 G HA3 0.491 4.451 3.960 -0.000 0.000 0.242 251 G C -0.613 174.094 174.900 -0.322 0.000 1.266 251 G CA -0.404 44.573 45.100 -0.206 0.000 0.844 251 G HN 0.635 nan 8.290 nan 0.000 0.571 252 L N 2.152 123.098 121.223 -0.460 0.000 2.343 252 L HA 0.494 4.833 4.340 -0.000 0.000 0.278 252 L C -0.425 176.021 176.870 -0.707 0.000 0.996 252 L CA -0.495 53.805 54.840 -0.901 0.000 0.831 252 L CB 1.739 42.966 42.059 -1.386 0.000 1.232 252 L HN 0.314 nan 8.230 nan 0.000 0.413 253 I N 2.395 122.726 120.570 -0.397 0.000 2.447 253 I HA 0.484 4.653 4.170 -0.000 0.000 0.287 253 I C 0.398 176.510 176.117 -0.009 0.000 1.023 253 I CA -0.414 60.733 61.300 -0.255 0.000 1.083 253 I CB 2.116 40.026 38.000 -0.150 0.000 1.245 253 I HN 0.627 nan 8.210 nan 0.000 0.434 254 G N 5.378 114.035 108.800 -0.239 0.000 2.356 254 G HA2 0.606 4.565 3.960 -0.000 0.000 0.322 254 G HA3 0.606 4.565 3.960 -0.000 0.000 0.322 254 G C -0.883 174.005 174.900 -0.020 0.000 1.125 254 G CA -0.358 44.724 45.100 -0.028 0.000 0.885 254 G HN 0.328 nan 8.290 nan 0.000 0.467 255 V N 2.698 122.616 119.914 0.007 0.000 2.350 255 V HA 0.305 4.424 4.120 -0.000 0.000 0.285 255 V C 0.011 176.119 176.094 0.022 0.000 1.014 255 V CA -0.750 61.553 62.300 0.005 0.000 0.831 255 V CB 1.101 32.944 31.823 0.034 0.000 1.000 255 V HN 0.800 nan 8.190 nan 0.000 0.433 256 E N 6.314 126.538 120.200 0.040 0.000 2.283 256 E HA 0.366 4.716 4.350 -0.000 0.000 0.267 256 E C -2.456 174.154 176.600 0.017 0.000 1.045 256 E CA -1.938 54.469 56.400 0.012 0.000 0.884 256 E CB 1.483 31.208 29.700 0.041 0.000 1.106 256 E HN 0.431 nan 8.360 nan 0.000 0.408 257 P HA 0.033 nan 4.420 nan 0.000 0.281 257 P C -0.027 177.322 177.300 0.080 0.000 1.252 257 P CA -0.039 63.042 63.100 -0.032 0.000 0.778 257 P CB 1.133 32.699 31.700 -0.225 0.000 0.895 258 G N 2.286 111.167 108.800 0.136 0.000 3.042 258 G HA2 0.266 4.226 3.960 -0.000 0.000 0.212 258 G HA3 0.266 4.226 3.960 -0.000 0.000 0.212 258 G C 0.980 175.968 174.900 0.146 0.000 1.166 258 G CA 0.489 45.644 45.100 0.093 0.000 0.767 258 G HN 0.795 nan 8.290 nan 0.000 0.546 259 G N 0.879 109.764 108.800 0.142 0.000 2.660 259 G HA2 -0.398 3.561 3.960 -0.000 0.000 0.321 259 G HA3 -0.398 3.561 3.960 -0.000 0.000 0.321 259 G C 0.747 175.751 174.900 0.174 0.000 1.246 259 G CA 0.851 46.044 45.100 0.154 0.000 1.000 259 G HN 0.586 nan 8.290 nan 0.000 0.550 260 H N 1.902 121.148 119.070 0.293 0.000 2.539 260 H HA 0.440 4.996 4.556 -0.000 0.000 0.267 260 H C 1.234 176.613 175.328 0.086 0.000 0.982 260 H CA 0.541 56.668 56.048 0.132 0.000 1.146 260 H CB 0.090 29.866 29.762 0.022 0.000 1.382 260 H HN 1.439 nan 8.280 nan 0.000 0.577 261 G N 0.165 109.075 108.800 0.183 0.000 2.653 261 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.656 261 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.656 261 G C 0.182 175.113 174.900 0.052 0.000 1.419 261 G CA -0.727 44.428 45.100 0.091 0.000 0.862 261 G HN 0.003 nan 8.290 nan 0.000 0.639 262 I N 1.612 122.127 120.570 -0.093 0.000 2.194 262 I HA -0.175 3.995 4.170 -0.000 0.000 0.246 262 I C 2.904 178.975 176.117 -0.077 0.000 1.093 262 I CA 2.433 63.565 61.300 -0.281 0.000 1.355 262 I CB -0.840 36.778 38.000 -0.637 0.000 1.046 262 I HN 0.880 nan 8.210 nan 0.000 0.413 263 E N 1.142 121.313 120.200 -0.048 0.000 2.265 263 E HA -0.224 4.126 4.350 -0.000 0.000 0.196 263 E C 1.740 178.362 176.600 0.037 0.000 0.996 263 E CA 1.853 58.251 56.400 -0.003 0.000 0.832 263 E CB -1.055 28.643 29.700 -0.004 0.000 0.756 263 E HN 0.606 nan 8.360 nan 0.000 0.491 264 T N -3.283 111.311 114.554 0.066 0.000 3.113 264 T HA 0.274 4.624 4.350 -0.000 0.000 0.256 264 T C 1.635 176.381 174.700 0.077 0.000 1.131 264 T CA 0.985 63.126 62.100 0.068 0.000 1.074 264 T CB -0.266 68.657 68.868 0.092 0.000 0.944 264 T HN 0.396 nan 8.240 nan 0.000 0.516 265 G N 1.413 110.293 108.800 0.134 0.000 2.220 265 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.269 265 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.269 265 G C -0.059 174.808 174.900 -0.055 0.000 0.977 265 G CA 0.294 45.436 45.100 0.069 0.000 0.634 265 G HN 0.659 nan 8.290 nan 0.000 0.539 266 E N 1.043 121.283 120.200 0.067 0.000 1.998 266 E HA 0.516 4.866 4.350 -0.000 0.000 0.257 266 E C 0.272 177.006 176.600 0.222 0.000 1.038 266 E CA -0.110 56.329 56.400 0.065 0.000 0.869 266 E CB 0.176 29.902 29.700 0.043 0.000 1.135 266 E HN 0.885 nan 8.360 nan 0.000 0.430 267 H N -1.351 117.794 119.070 0.125 0.000 2.905 267 H HA 0.618 5.174 4.556 -0.000 0.000 0.280 267 H C -0.098 175.237 175.328 0.011 0.000 1.445 267 H CA -1.283 54.805 56.048 0.066 0.000 1.165 267 H CB 1.014 30.789 29.762 0.021 0.000 1.857 267 H HN 0.202 nan 8.280 nan 0.000 0.567 268 G N -0.959 107.969 108.800 0.213 0.000 4.864 268 G HA2 0.533 4.492 3.960 -0.000 0.000 0.280 268 G HA3 0.533 4.492 3.960 -0.000 0.000 0.280 268 G C -0.456 174.545 174.900 0.168 0.000 1.239 268 G CA -0.029 45.134 45.100 0.105 0.000 0.951 268 G HN 0.864 nan 8.290 nan 0.000 0.583 269 A N 1.685 124.730 122.820 0.375 0.000 3.219 269 A HA 0.627 4.947 4.320 -0.000 0.000 0.314 269 A C -0.832 176.864 177.584 0.186 0.000 1.081 269 A CA -1.147 51.009 52.037 0.198 0.000 0.995 269 A CB 0.763 19.834 19.000 0.119 0.000 1.067 269 A HN 0.208 nan 8.150 nan 0.000 0.533 270 P HA -0.195 nan 4.420 nan 0.000 0.217 270 P C 1.684 178.968 177.300 -0.027 0.000 1.150 270 P CA 0.616 63.741 63.100 0.041 0.000 0.832 270 P CB 0.241 31.915 31.700 -0.043 0.000 0.787 271 L N -0.588 120.584 121.223 -0.084 0.000 2.012 271 L HA -0.161 4.178 4.340 -0.000 0.000 0.210 271 L C 2.277 179.043 176.870 -0.174 0.000 1.073 271 L CA 1.930 56.661 54.840 -0.183 0.000 0.748 271 L CB -0.295 41.574 42.059 -0.318 0.000 0.891 271 L HN -0.136 nan 8.230 nan 0.000 0.431 272 K N -1.666 118.624 120.400 -0.184 0.000 2.352 272 K HA 0.100 4.419 4.320 -0.000 0.000 0.194 272 K C 0.973 177.224 176.600 -0.582 0.000 1.038 272 K CA 0.686 56.754 56.287 -0.366 0.000 1.023 272 K CB 0.185 32.425 32.500 -0.433 0.000 0.840 272 K HN 0.500 nan 8.250 nan 0.000 0.519 273 H N -1.216 117.838 119.070 -0.027 0.000 2.916 273 H HA 0.282 4.837 4.556 -0.000 0.000 0.262 273 H C 0.811 176.173 175.328 0.057 0.000 1.178 273 H CA 0.019 56.066 56.048 -0.002 0.000 1.090 273 H CB 1.057 30.769 29.762 -0.083 0.000 1.657 273 H HN 0.074 nan 8.280 nan 0.000 0.601 274 G N 0.555 109.415 108.800 0.099 0.000 2.890 274 G HA2 0.515 4.475 3.960 -0.000 0.000 0.189 274 G HA3 0.515 4.475 3.960 -0.000 0.000 0.189 274 G C -0.544 174.374 174.900 0.031 0.000 1.342 274 G CA -0.652 44.486 45.100 0.063 0.000 1.026 274 G HN 0.169 nan 8.290 nan 0.000 0.579 275 R N -1.293 119.215 120.500 0.014 0.000 2.626 275 R HA 0.464 4.803 4.340 -0.000 0.000 0.274 275 R C -1.092 175.231 176.300 0.038 0.000 1.031 275 R CA -0.613 55.503 56.100 0.027 0.000 0.898 275 R CB 2.067 32.377 30.300 0.018 0.000 1.222 275 R HN 0.368 nan 8.270 nan 0.000 0.455 276 V N 3.148 123.112 119.914 0.084 0.000 2.694 276 V HA 0.346 4.465 4.120 -0.000 0.000 0.306 276 V C 0.959 177.091 176.094 0.064 0.000 1.054 276 V CA 1.213 63.588 62.300 0.126 0.000 1.161 276 V CB 0.730 32.668 31.823 0.191 0.000 0.916 276 V HN 0.958 nan 8.190 nan 0.000 0.490 277 G N 4.044 112.880 108.800 0.060 0.000 2.749 277 G HA2 0.734 4.694 3.960 -0.000 0.000 0.300 277 G HA3 0.734 4.694 3.960 -0.000 0.000 0.300 277 G C -1.540 173.365 174.900 0.007 0.000 1.352 277 G CA -0.824 44.284 45.100 0.012 0.000 0.789 277 G HN 0.550 nan 8.290 nan 0.000 0.509 278 I N 0.946 121.503 120.570 -0.022 0.000 2.447 278 I HA 0.567 4.737 4.170 -0.000 0.000 0.287 278 I C -1.014 175.179 176.117 0.126 0.000 1.023 278 I CA -0.728 60.522 61.300 -0.082 0.000 1.083 278 I CB 1.865 39.663 38.000 -0.337 0.000 1.245 278 I HN 0.754 nan 8.210 nan 0.000 0.434 279 Y N 6.092 126.396 120.300 0.006 0.000 2.662 279 Y HA 0.360 4.910 4.550 -0.000 0.000 0.334 279 Y C -0.403 175.639 175.900 0.236 0.000 1.185 279 Y CA -1.154 57.002 58.100 0.093 0.000 1.074 279 Y CB 0.834 39.326 38.460 0.054 0.000 1.330 279 Y HN 0.436 nan 8.280 nan 0.000 0.458 280 F N 3.371 122.959 119.950 -0.604 0.000 3.091 280 F HA -0.140 4.386 4.527 -0.000 0.000 0.288 280 F C 1.104 176.818 175.800 -0.144 0.000 0.907 280 F CA 2.143 59.819 58.000 -0.540 0.000 1.028 280 F CB -1.094 37.385 39.000 -0.868 0.000 1.022 280 F HN 1.750 nan 8.300 nan 0.000 0.665 281 G N 0.772 109.565 108.800 -0.012 0.000 2.168 281 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.263 281 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.263 281 G C 0.301 175.298 174.900 0.162 0.000 0.977 281 G CA 0.790 45.915 45.100 0.042 0.000 0.659 281 G HN 1.426 nan 8.290 nan 0.000 0.533 282 M N -2.150 117.550 119.600 0.166 0.000 2.575 282 M HA 0.751 5.231 4.480 -0.000 0.000 0.284 282 M C -0.650 175.739 176.300 0.149 0.000 1.253 282 M CA -1.216 54.226 55.300 0.237 0.000 0.861 282 M CB 1.904 34.608 32.600 0.174 0.000 1.733 282 M HN -0.017 nan 8.290 nan 0.000 0.462 283 K N 1.694 122.204 120.400 0.183 0.000 2.253 283 K HA 0.801 5.121 4.320 -0.000 0.000 0.277 283 K C -1.501 175.297 176.600 0.328 0.000 1.053 283 K CA -0.097 56.263 56.287 0.122 0.000 0.892 283 K CB 0.961 33.562 32.500 0.167 0.000 1.102 283 K HN 0.869 nan 8.250 nan 0.000 0.469 284 A N 4.990 127.983 122.820 0.289 0.000 2.586 284 A HA 0.527 4.846 4.320 -0.000 0.000 0.290 284 A C -2.975 174.713 177.584 0.174 0.000 1.086 284 A CA -1.431 50.783 52.037 0.296 0.000 0.665 284 A CB 1.332 20.462 19.000 0.216 0.000 1.279 284 A HN 0.530 nan 8.150 nan 0.000 0.423 285 P HA 0.416 nan 4.420 nan 0.000 0.268 285 P C -0.487 176.799 177.300 -0.022 0.000 1.204 285 P CA 0.393 63.500 63.100 0.012 0.000 0.768 285 P CB 0.426 32.079 31.700 -0.079 0.000 0.842 286 M N 0.408 119.977 119.600 -0.052 0.000 2.622 286 M HA 0.546 5.026 4.480 -0.000 0.000 0.276 286 M C -1.188 175.033 176.300 -0.132 0.000 1.265 286 M CA -1.077 54.136 55.300 -0.146 0.000 0.850 286 M CB 1.936 34.387 32.600 -0.248 0.000 1.720 286 M HN -0.022 nan 8.290 nan 0.000 0.465 287 M N 2.826 122.315 119.600 -0.186 0.000 2.105 287 M HA 0.354 4.833 4.480 -0.000 0.000 0.350 287 M C -0.827 175.370 176.300 -0.172 0.000 1.308 287 M CA 0.058 55.273 55.300 -0.142 0.000 1.108 287 M CB 0.905 33.404 32.600 -0.168 0.000 1.622 287 M HN 0.658 nan 8.290 nan 0.000 0.468 288 Q N 1.529 121.261 119.800 -0.114 0.000 2.416 288 Q HA 0.620 4.960 4.340 -0.000 0.000 0.281 288 Q C -0.615 175.345 176.000 -0.067 0.000 1.067 288 Q CA -1.190 54.548 55.803 -0.108 0.000 0.809 288 Q CB 1.331 30.005 28.738 -0.107 0.000 1.418 288 Q HN 0.637 nan 8.270 nan 0.000 0.411 289 T N -1.746 112.771 114.554 -0.061 0.000 2.748 289 T HA 0.376 4.726 4.350 -0.000 0.000 0.304 289 T C 1.253 175.936 174.700 -0.028 0.000 1.041 289 T CA 0.039 62.115 62.100 -0.040 0.000 1.033 289 T CB 0.786 69.632 68.868 -0.036 0.000 0.995 289 T HN 0.778 nan 8.240 nan 0.000 0.536 290 A N 1.069 123.879 122.820 -0.017 0.000 1.972 290 A HA -0.051 4.269 4.320 -0.000 0.000 0.219 290 A C 1.748 179.326 177.584 -0.010 0.000 1.169 290 A CA 1.587 53.618 52.037 -0.010 0.000 0.635 290 A CB -0.885 18.112 19.000 -0.005 0.000 0.810 290 A HN 0.969 nan 8.150 nan 0.000 0.446 291 D N -2.519 117.873 120.400 -0.013 0.000 2.358 291 D HA 0.335 4.974 4.640 -0.000 0.000 0.224 291 D C 0.981 177.273 176.300 -0.014 0.000 1.123 291 D CA 0.581 54.575 54.000 -0.010 0.000 0.833 291 D CB -0.551 40.244 40.800 -0.007 0.000 0.946 291 D HN 0.738 nan 8.370 nan 0.000 0.505 292 G N 0.013 108.800 108.800 -0.022 0.000 2.141 292 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.231 292 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.231 292 G C -0.015 174.862 174.900 -0.038 0.000 0.984 292 G CA -0.347 44.736 45.100 -0.028 0.000 0.660 292 G HN 0.333 nan 8.290 nan 0.000 0.525 293 Q N 0.081 119.856 119.800 -0.043 0.000 2.260 293 Q HA 0.476 4.816 4.340 -0.000 0.000 0.242 293 Q C 0.781 176.725 176.000 -0.093 0.000 0.932 293 Q CA -0.518 55.255 55.803 -0.050 0.000 0.891 293 Q CB 1.260 29.975 28.738 -0.038 0.000 1.222 293 Q HN 0.315 nan 8.270 nan 0.000 0.453 294 I N 2.317 122.812 120.570 -0.125 0.000 2.452 294 I HA 0.052 4.222 4.170 -0.000 0.000 0.287 294 I C 1.063 177.076 176.117 -0.174 0.000 1.079 294 I CA 0.080 61.246 61.300 -0.224 0.000 1.387 294 I CB -0.027 37.759 38.000 -0.356 0.000 1.404 294 I HN 0.372 nan 8.210 nan 0.000 0.522 295 E N 4.525 124.618 120.200 -0.178 0.000 2.392 295 E HA 0.095 4.445 4.350 -0.000 0.000 0.256 295 E C -0.197 176.316 176.600 -0.145 0.000 1.145 295 E CA -0.341 55.975 56.400 -0.139 0.000 0.929 295 E CB 1.010 30.627 29.700 -0.137 0.000 0.998 295 E HN 0.473 nan 8.360 nan 0.000 0.442 296 E N 0.432 120.569 120.200 -0.105 0.000 2.249 296 E HA 0.149 4.499 4.350 -0.000 0.000 0.280 296 E C -0.645 175.901 176.600 -0.090 0.000 1.016 296 E CA -0.351 56.001 56.400 -0.079 0.000 0.830 296 E CB 0.770 30.447 29.700 -0.038 0.000 1.081 296 E HN 0.440 nan 8.360 nan 0.000 0.395 297 S N 3.205 118.858 115.700 -0.080 0.000 2.738 297 S HA 0.527 4.997 4.470 -0.000 0.000 0.284 297 S C -0.953 173.660 174.600 0.021 0.000 1.146 297 S CA -0.687 57.465 58.200 -0.080 0.000 0.997 297 S CB 1.012 64.156 63.200 -0.094 0.000 1.081 297 S HN 0.592 nan 8.310 nan 0.000 0.553 298 Y N -0.468 119.775 120.300 -0.096 0.000 2.521 298 Y HA 0.597 5.147 4.550 -0.001 0.000 0.332 298 Y C -1.024 174.828 175.900 -0.079 0.000 1.121 298 Y CA -0.272 57.777 58.100 -0.084 0.000 1.037 298 Y CB 1.423 39.818 38.460 -0.108 0.000 1.330 298 Y HN 1.064 nan 8.280 nan 0.000 0.452 299 S N 5.712 120.449 115.700 -1.605 0.000 2.552 299 S HA 0.349 4.818 4.470 -0.000 0.000 0.272 299 S C 0.003 173.983 174.600 -1.033 0.000 1.150 299 S CA -0.469 57.021 58.200 -1.183 0.000 0.849 299 S CB 1.159 64.082 63.200 -0.462 0.000 1.113 299 S HN 1.025 nan 8.310 nan 0.000 0.458 300 I N 2.551 122.831 120.570 -0.483 0.000 2.454 300 I HA 0.017 4.187 4.170 -0.000 0.000 0.254 300 I C 0.788 176.855 176.117 -0.085 0.000 1.156 300 I CA 1.116 62.351 61.300 -0.108 0.000 1.433 300 I CB -0.025 37.994 38.000 0.032 0.000 1.082 300 I HN 0.545 nan 8.210 nan 0.000 0.432 301 S N 0.319 115.963 115.700 -0.094 0.000 2.404 301 S HA 0.470 4.939 4.470 -0.000 0.000 0.309 301 S C 1.102 175.641 174.600 -0.102 0.000 1.076 301 S CA 0.030 58.201 58.200 -0.049 0.000 1.095 301 S CB 1.377 64.584 63.200 0.011 0.000 0.972 301 S HN 0.403 nan 8.310 nan 0.000 0.484 302 A N 4.848 127.633 122.820 -0.058 0.000 1.940 302 A HA 0.005 4.324 4.320 -0.000 0.000 0.219 302 A C 2.111 179.670 177.584 -0.042 0.000 1.176 302 A CA 1.916 53.926 52.037 -0.046 0.000 0.631 302 A CB -1.314 17.680 19.000 -0.010 0.000 0.814 302 A HN 0.969 nan 8.150 nan 0.000 0.446 303 G N -0.895 107.885 108.800 -0.034 0.000 2.498 303 G HA2 0.008 3.967 3.960 -0.000 0.000 0.219 303 G HA3 0.008 3.967 3.960 -0.000 0.000 0.219 303 G C 1.184 176.049 174.900 -0.058 0.000 1.119 303 G CA 0.888 45.968 45.100 -0.033 0.000 0.766 303 G HN 0.471 nan 8.290 nan 0.000 0.552 304 L N 0.014 121.180 121.223 -0.095 0.000 2.728 304 L HA 0.229 4.569 4.340 -0.000 0.000 0.238 304 L C 0.299 177.130 176.870 -0.065 0.000 1.143 304 L CA -0.218 54.554 54.840 -0.113 0.000 0.937 304 L CB 0.519 42.423 42.059 -0.259 0.000 1.225 304 L HN -0.042 nan 8.230 nan 0.000 0.507 305 D N 1.156 121.523 120.400 -0.054 0.000 2.551 305 D HA 0.091 4.731 4.640 -0.000 0.000 0.223 305 D C -1.070 175.289 176.300 0.099 0.000 1.144 305 D CA 0.021 53.997 54.000 -0.040 0.000 1.025 305 D CB -0.004 40.749 40.800 -0.078 0.000 1.085 305 D HN -0.098 nan 8.370 nan 0.000 0.506 306 F N 3.502 123.407 119.950 -0.075 0.000 2.547 306 F HA 0.420 4.947 4.527 -0.001 0.000 0.316 306 F C -2.022 173.759 175.800 -0.032 0.000 1.121 306 F CA -2.436 55.538 58.000 -0.044 0.000 0.911 306 F CB 2.282 41.262 39.000 -0.034 0.000 1.179 306 F HN -0.047 nan 8.300 nan 0.000 0.443 307 P HA 0.084 nan 4.420 nan 0.000 0.249 307 P C -0.058 176.903 177.300 -0.565 0.000 1.229 307 P CA 0.657 63.468 63.100 -0.481 0.000 0.788 307 P CB 0.818 32.263 31.700 -0.425 0.000 1.072 308 S N -1.458 113.702 115.700 -0.901 0.000 3.132 308 S HA 0.690 5.160 4.470 -0.000 0.000 0.322 308 S C -1.297 173.296 174.600 -0.011 0.000 1.124 308 S CA -0.609 57.359 58.200 -0.387 0.000 0.906 308 S CB 1.304 64.410 63.200 -0.156 0.000 1.349 308 S HN -0.113 nan 8.310 nan 0.000 0.686 309 V N 0.104 120.134 119.914 0.195 0.000 3.167 309 V HA 0.687 4.807 4.120 -0.000 0.000 0.293 309 V C 0.011 176.239 176.094 0.223 0.000 1.379 309 V CA 0.018 62.457 62.300 0.231 0.000 1.019 309 V CB 1.328 33.156 31.823 0.008 0.000 1.115 309 V HN 1.143 nan 8.190 nan 0.000 0.442 310 G N 4.253 113.180 108.800 0.212 0.000 2.491 310 G HA2 0.372 4.331 3.960 -0.000 0.000 0.238 310 G HA3 0.372 4.331 3.960 -0.000 0.000 0.238 310 G C -1.303 173.620 174.900 0.038 0.000 1.277 310 G CA -0.088 45.100 45.100 0.146 0.000 0.851 310 G HN 0.691 nan 8.290 nan 0.000 0.573 311 P HA -0.172 nan 4.420 nan 0.000 0.218 311 P C 1.423 178.633 177.300 -0.149 0.000 1.149 311 P CA 1.099 64.230 63.100 0.052 0.000 0.817 311 P CB 0.236 32.119 31.700 0.304 0.000 0.785 312 Q N -1.093 118.338 119.800 -0.615 0.000 2.170 312 Q HA -0.191 4.149 4.340 -0.000 0.000 0.203 312 Q C 2.273 178.088 176.000 -0.309 0.000 0.976 312 Q CA 1.173 56.473 55.803 -0.838 0.000 0.858 312 Q CB -0.296 27.681 28.738 -1.268 0.000 0.907 312 Q HN 0.364 nan 8.270 nan 0.000 0.433 313 H N -0.716 118.262 119.070 -0.153 0.000 2.357 313 H HA -0.027 4.529 4.556 -0.000 0.000 0.301 313 H C 1.950 177.094 175.328 -0.306 0.000 1.082 313 H CA 1.323 57.301 56.048 -0.117 0.000 1.342 313 H CB -0.138 29.501 29.762 -0.205 0.000 1.389 313 H HN 0.421 nan 8.280 nan 0.000 0.511 314 A N 0.777 123.404 122.820 -0.321 0.000 1.933 314 A HA -0.232 4.087 4.320 -0.000 0.000 0.218 314 A C 2.300 179.600 177.584 -0.473 0.000 1.175 314 A CA 1.575 53.192 52.037 -0.699 0.000 0.628 314 A CB -0.935 17.210 19.000 -1.424 0.000 0.814 314 A HN 0.465 nan 8.150 nan 0.000 0.444 315 Y N 0.399 120.585 120.300 -0.190 0.000 2.163 315 Y HA -0.093 4.457 4.550 -0.000 0.000 0.288 315 Y C 1.931 177.928 175.900 0.162 0.000 1.136 315 Y CA 1.710 59.944 58.100 0.222 0.000 1.147 315 Y CB -0.402 38.287 38.460 0.381 0.000 0.987 315 Y HN 0.193 nan 8.280 nan 0.000 0.509 316 L N 0.409 121.629 121.223 -0.004 0.000 2.131 316 L HA -0.241 4.098 4.340 -0.000 0.000 0.210 316 L C 2.274 179.155 176.870 0.019 0.000 1.092 316 L CA 1.719 56.544 54.840 -0.025 0.000 0.759 316 L CB -0.690 41.479 42.059 0.184 0.000 0.903 316 L HN 0.313 nan 8.230 nan 0.000 0.435 317 N N -0.067 118.695 118.700 0.104 0.000 2.106 317 N HA -0.197 4.543 4.740 -0.000 0.000 0.188 317 N C 2.062 177.582 175.510 0.018 0.000 1.029 317 N CA 1.705 54.833 53.050 0.131 0.000 0.848 317 N CB -0.112 38.387 38.487 0.020 0.000 1.007 317 N HN 0.304 nan 8.380 nan 0.000 0.423 318 S N 0.465 116.159 115.700 -0.010 0.000 2.400 318 S HA -0.167 4.303 4.470 -0.000 0.000 0.232 318 S C 1.946 176.530 174.600 -0.027 0.000 1.025 318 S CA 1.294 59.518 58.200 0.040 0.000 0.993 318 S CB -0.970 62.359 63.200 0.215 0.000 0.808 318 S HN 0.595 nan 8.310 nan 0.000 0.478 319 I N -2.448 118.033 120.570 -0.148 0.000 3.793 319 I HA 0.526 4.695 4.170 -0.000 0.000 0.315 319 I C 1.437 177.507 176.117 -0.079 0.000 1.275 319 I CA 0.202 61.420 61.300 -0.136 0.000 1.214 319 I CB -0.670 37.172 38.000 -0.263 0.000 1.018 319 I HN 0.387 nan 8.210 nan 0.000 0.439 320 G N 2.548 111.315 108.800 -0.055 0.000 2.148 320 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.254 320 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.254 320 G C 0.965 175.836 174.900 -0.047 0.000 0.981 320 G CA 0.669 45.749 45.100 -0.033 0.000 0.670 320 G HN 0.532 nan 8.290 nan 0.000 0.528 321 R N 0.560 121.024 120.500 -0.060 0.000 2.119 321 R HA 0.545 4.885 4.340 -0.000 0.000 0.222 321 R C 1.347 177.582 176.300 -0.108 0.000 1.088 321 R CA 2.178 58.240 56.100 -0.064 0.000 0.984 321 R CB -0.203 30.072 30.300 -0.043 0.000 0.884 321 R HN 1.161 nan 8.270 nan 0.000 0.447 322 A N -0.065 122.705 122.820 -0.085 0.000 2.380 322 A HA 0.593 4.913 4.320 -0.000 0.000 0.315 322 A C -1.551 175.917 177.584 -0.193 0.000 1.101 322 A CA -0.895 51.005 52.037 -0.229 0.000 0.771 322 A CB 1.234 20.108 19.000 -0.209 0.000 1.287 322 A HN 0.258 nan 8.150 nan 0.000 0.436 323 D N 0.202 120.378 120.400 -0.373 0.000 2.248 323 D HA 0.558 5.198 4.640 -0.000 0.000 0.246 323 D C -1.485 174.509 176.300 -0.510 0.000 1.027 323 D CA 0.434 54.283 54.000 -0.251 0.000 0.853 323 D CB 1.442 42.144 40.800 -0.164 0.000 1.243 323 D HN 0.405 nan 8.370 nan 0.000 0.462 324 Y N -0.155 120.107 120.300 -0.062 0.000 2.446 324 Y HA 0.475 5.025 4.550 -0.000 0.000 0.345 324 Y C 0.483 176.321 175.900 -0.103 0.000 0.984 324 Y CA -0.872 57.185 58.100 -0.072 0.000 1.058 324 Y CB 1.914 40.340 38.460 -0.056 0.000 1.220 324 Y HN 0.149 nan 8.280 nan 0.000 0.455 325 V N -1.211 118.685 119.914 -0.029 0.000 3.156 325 V HA 0.948 5.068 4.120 -0.000 0.000 0.310 325 V C -0.626 175.472 176.094 0.007 0.000 1.234 325 V CA -1.085 61.180 62.300 -0.057 0.000 1.065 325 V CB 1.664 33.333 31.823 -0.256 0.000 1.088 325 V HN 0.753 nan 8.190 nan 0.000 0.451 326 S N 0.508 116.239 115.700 0.051 0.000 2.599 326 S HA 0.879 5.349 4.470 -0.000 0.000 0.287 326 S C -1.141 173.527 174.600 0.114 0.000 1.105 326 S CA -0.737 57.514 58.200 0.085 0.000 0.899 326 S CB 1.994 65.243 63.200 0.083 0.000 1.100 326 S HN 0.865 nan 8.310 nan 0.000 0.482 327 I N 2.596 123.261 120.570 0.159 0.000 2.499 327 I HA 0.360 4.530 4.170 -0.000 0.000 0.288 327 I C 0.700 176.907 176.117 0.150 0.000 1.048 327 I CA -0.169 61.224 61.300 0.155 0.000 1.062 327 I CB 2.076 40.179 38.000 0.171 0.000 1.238 327 I HN 1.074 nan 8.210 nan 0.000 0.426 328 T N 0.891 115.493 114.554 0.080 0.000 2.754 328 T HA 0.185 4.535 4.350 -0.000 0.000 0.286 328 T C 0.907 175.625 174.700 0.031 0.000 0.997 328 T CA -0.393 61.757 62.100 0.084 0.000 0.982 328 T CB 1.180 70.097 68.868 0.081 0.000 1.027 328 T HN 0.444 nan 8.240 nan 0.000 0.529 329 D N 0.511 120.962 120.400 0.085 0.000 2.104 329 D HA -0.101 4.539 4.640 -0.000 0.000 0.194 329 D C 1.759 178.059 176.300 0.001 0.000 0.994 329 D CA 1.359 55.391 54.000 0.053 0.000 0.830 329 D CB -0.389 40.497 40.800 0.144 0.000 0.959 329 D HN 0.602 nan 8.370 nan 0.000 0.452 330 D N 0.526 120.951 120.400 0.041 0.000 2.144 330 D HA -0.115 4.524 4.640 -0.000 0.000 0.199 330 D C 1.952 178.249 176.300 -0.006 0.000 0.984 330 D CA 0.753 54.766 54.000 0.023 0.000 0.834 330 D CB -0.212 40.612 40.800 0.040 0.000 0.955 330 D HN 0.406 nan 8.370 nan 0.000 0.465 331 E N 0.450 120.639 120.200 -0.018 0.000 2.106 331 E HA -0.076 4.274 4.350 -0.000 0.000 0.192 331 E C 2.075 178.630 176.600 -0.075 0.000 0.984 331 E CA 0.884 57.267 56.400 -0.029 0.000 0.806 331 E CB -0.004 29.688 29.700 -0.014 0.000 0.750 331 E HN 0.189 nan 8.360 nan 0.000 0.458 332 A N 1.072 123.779 122.820 -0.188 0.000 1.898 332 A HA -0.128 4.191 4.320 -0.000 0.000 0.216 332 A C 2.161 179.699 177.584 -0.077 0.000 1.181 332 A CA 0.910 52.775 52.037 -0.287 0.000 0.620 332 A CB -0.531 18.009 19.000 -0.767 0.000 0.819 332 A HN 0.125 nan 8.150 nan 0.000 0.442 333 L N -0.595 120.594 121.223 -0.057 0.000 2.083 333 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 333 L C 2.748 179.670 176.870 0.087 0.000 1.083 333 L CA 1.570 56.408 54.840 -0.003 0.000 0.752 333 L CB -0.383 41.657 42.059 -0.031 0.000 0.899 333 L HN 0.489 nan 8.230 nan 0.000 0.433 334 E N 0.738 120.969 120.200 0.052 0.000 2.072 334 E HA -0.205 4.144 4.350 -0.000 0.000 0.191 334 E C 2.140 178.791 176.600 0.086 0.000 0.985 334 E CA 1.370 57.810 56.400 0.066 0.000 0.801 334 E CB 0.113 29.833 29.700 0.034 0.000 0.750 334 E HN 0.410 nan 8.360 nan 0.000 0.452 335 A N 0.639 123.500 122.820 0.068 0.000 1.933 335 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 335 A C 2.107 179.756 177.584 0.108 0.000 1.175 335 A CA 1.258 53.334 52.037 0.065 0.000 0.628 335 A CB -0.961 18.063 19.000 0.040 0.000 0.814 335 A HN 0.423 nan 8.150 nan 0.000 0.444 336 F N 0.902 120.847 119.950 -0.008 0.000 2.069 336 F HA -0.198 4.328 4.527 -0.001 0.000 0.298 336 F C 2.188 177.994 175.800 0.011 0.000 1.113 336 F CA 2.333 60.334 58.000 0.002 0.000 1.214 336 F CB -0.170 38.830 39.000 -0.001 0.000 0.978 336 F HN 0.119 nan 8.300 nan 0.000 0.474 337 K N -0.585 119.990 120.400 0.292 0.000 2.097 337 K HA -0.128 4.191 4.320 -0.000 0.000 0.206 337 K C 1.981 178.613 176.600 0.053 0.000 1.049 337 K CA 1.865 58.250 56.287 0.163 0.000 0.933 337 K CB -0.601 32.003 32.500 0.173 0.000 0.717 337 K HN 0.276 nan 8.250 nan 0.000 0.442 338 T N 2.001 116.604 114.554 0.083 0.000 2.746 338 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 338 T C 1.764 176.527 174.700 0.106 0.000 1.039 338 T CA 1.041 63.223 62.100 0.137 0.000 1.142 338 T CB -0.188 68.741 68.868 0.103 0.000 0.866 338 T HN 0.069 nan 8.240 nan 0.000 0.444 339 L N 0.720 121.942 121.223 -0.002 0.000 2.056 339 L HA -0.019 4.320 4.340 -0.000 0.000 0.207 339 L C 2.534 179.343 176.870 -0.102 0.000 1.078 339 L CA 1.473 56.286 54.840 -0.046 0.000 0.749 339 L CB -0.796 41.207 42.059 -0.092 0.000 0.901 339 L HN 0.323 nan 8.230 nan 0.000 0.433 340 C N -0.683 118.502 119.300 -0.192 0.000 2.413 340 C HA -0.165 4.295 4.460 -0.000 0.000 0.276 340 C C 2.899 177.805 174.990 -0.140 0.000 1.236 340 C CA 1.181 60.078 59.018 -0.201 0.000 1.735 340 C CB -1.045 26.549 27.740 -0.243 0.000 2.031 340 C HN 0.595 nan 8.230 nan 0.000 0.474 341 R N 0.015 120.426 120.500 -0.147 0.000 2.090 341 R HA -0.035 4.305 4.340 -0.000 0.000 0.228 341 R C 2.037 178.106 176.300 -0.385 0.000 1.110 341 R CA 1.596 57.542 56.100 -0.256 0.000 0.973 341 R CB -0.628 29.483 30.300 -0.314 0.000 0.869 341 R HN 0.642 nan 8.270 nan 0.000 0.440 342 H N -0.861 118.180 119.070 -0.048 0.000 2.595 342 H HA 0.222 4.778 4.556 -0.001 0.000 0.265 342 H C 0.548 175.846 175.328 -0.050 0.000 0.953 342 H CA 0.565 56.587 56.048 -0.044 0.000 1.197 342 H CB 0.914 30.651 29.762 -0.042 0.000 1.438 342 H HN 0.222 nan 8.280 nan 0.000 0.531 343 E N -0.519 119.689 120.200 0.014 0.000 2.606 343 E HA 0.141 4.491 4.350 -0.000 0.000 0.224 343 E C 1.104 177.680 176.600 -0.040 0.000 0.930 343 E CA 0.417 56.811 56.400 -0.010 0.000 1.125 343 E CB 1.238 30.930 29.700 -0.013 0.000 1.123 343 E HN 0.446 nan 8.360 nan 0.000 0.522 344 G N 2.266 111.029 108.800 -0.063 0.000 2.198 344 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.260 344 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.260 344 G C 0.171 175.026 174.900 -0.075 0.000 1.025 344 G CA 0.527 45.585 45.100 -0.070 0.000 0.769 344 G HN 0.237 nan 8.290 nan 0.000 0.507 345 I N 0.299 120.812 120.570 -0.094 0.000 2.436 345 I HA 0.436 4.605 4.170 -0.000 0.000 0.289 345 I C 0.356 176.367 176.117 -0.176 0.000 1.010 345 I CA -1.056 60.184 61.300 -0.101 0.000 1.098 345 I CB 1.778 39.735 38.000 -0.071 0.000 1.266 345 I HN -0.055 nan 8.210 nan 0.000 0.434 346 I N 8.602 129.059 120.570 -0.189 0.000 2.291 346 I HA 0.281 4.450 4.170 -0.000 0.000 0.290 346 I C -2.136 173.848 176.117 -0.222 0.000 1.050 346 I CA -1.669 59.437 61.300 -0.324 0.000 1.245 346 I CB 0.837 38.705 38.000 -0.221 0.000 1.405 346 I HN 0.250 nan 8.210 nan 0.000 0.478 347 P HA 0.272 nan 4.420 nan 0.000 0.284 347 P C -0.495 176.881 177.300 0.126 0.000 1.258 347 P CA -0.420 62.651 63.100 -0.048 0.000 0.824 347 P CB 1.412 33.091 31.700 -0.036 0.000 1.038 348 A N 2.416 125.319 122.820 0.139 0.000 2.466 348 A HA 0.087 4.407 4.320 -0.000 0.000 0.238 348 A C 1.644 179.372 177.584 0.239 0.000 1.074 348 A CA -0.200 51.944 52.037 0.179 0.000 0.774 348 A CB -0.681 18.391 19.000 0.121 0.000 1.015 348 A HN 0.652 nan 8.150 nan 0.000 0.498 349 L N 0.451 121.804 121.223 0.216 0.000 2.275 349 L HA -0.154 4.186 4.340 -0.000 0.000 0.215 349 L C 2.238 179.272 176.870 0.273 0.000 1.119 349 L CA 1.285 56.246 54.840 0.203 0.000 0.790 349 L CB -0.367 41.739 42.059 0.079 0.000 0.919 349 L HN 0.859 nan 8.230 nan 0.000 0.443 350 E N -0.189 120.121 120.200 0.182 0.000 2.017 350 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 350 E C 2.287 179.001 176.600 0.189 0.000 0.997 350 E CA 1.628 58.104 56.400 0.127 0.000 0.804 350 E CB -0.221 29.505 29.700 0.043 0.000 0.757 350 E HN 0.263 nan 8.360 nan 0.000 0.448 351 S N 0.511 116.298 115.700 0.144 0.000 2.400 351 S HA -0.143 4.327 4.470 -0.000 0.000 0.232 351 S C 2.036 176.724 174.600 0.146 0.000 1.025 351 S CA 1.093 59.363 58.200 0.116 0.000 0.993 351 S CB -0.299 62.953 63.200 0.087 0.000 0.808 351 S HN 0.121 nan 8.310 nan 0.000 0.478 352 S N 0.951 116.761 115.700 0.182 0.000 2.419 352 S HA -0.126 4.344 4.470 -0.000 0.000 0.235 352 S C 1.516 176.165 174.600 0.081 0.000 1.019 352 S CA 1.141 59.423 58.200 0.136 0.000 0.982 352 S CB -0.350 62.955 63.200 0.175 0.000 0.789 352 S HN 0.605 nan 8.310 nan 0.000 0.490 353 H N 1.457 120.567 119.070 0.067 0.000 2.357 353 H HA 0.155 4.711 4.556 -0.000 0.000 0.301 353 H C 2.345 177.718 175.328 0.076 0.000 1.082 353 H CA 1.286 57.371 56.048 0.062 0.000 1.342 353 H CB -0.496 29.288 29.762 0.037 0.000 1.389 353 H HN 0.410 nan 8.280 nan 0.000 0.511 354 A N 0.651 123.584 122.820 0.188 0.000 1.873 354 A HA -0.119 4.201 4.320 -0.000 0.000 0.215 354 A C 2.274 179.933 177.584 0.125 0.000 1.186 354 A CA 1.445 53.566 52.037 0.139 0.000 0.616 354 A CB -0.819 18.235 19.000 0.089 0.000 0.823 354 A HN 0.337 nan 8.150 nan 0.000 0.442 355 L N -0.007 121.271 121.223 0.092 0.000 2.042 355 L HA -0.120 4.220 4.340 -0.000 0.000 0.210 355 L C 2.656 179.554 176.870 0.046 0.000 1.076 355 L CA 2.291 57.167 54.840 0.059 0.000 0.749 355 L CB -0.847 41.239 42.059 0.045 0.000 0.893 355 L HN 0.359 nan 8.230 nan 0.000 0.432 356 A N -1.388 121.462 122.820 0.051 0.000 1.908 356 A HA -0.334 3.986 4.320 -0.000 0.000 0.218 356 A C 2.298 179.899 177.584 0.029 0.000 1.181 356 A CA 1.996 54.048 52.037 0.026 0.000 0.627 356 A CB -1.086 17.916 19.000 0.004 0.000 0.818 356 A HN 0.744 nan 8.150 nan 0.000 0.445 357 H N -0.384 118.699 119.070 0.021 0.000 2.389 357 H HA 0.155 4.711 4.556 -0.000 0.000 0.299 357 H C 2.128 177.460 175.328 0.007 0.000 1.081 357 H CA 1.552 57.611 56.048 0.019 0.000 1.345 357 H CB -0.187 29.593 29.762 0.030 0.000 1.393 357 H HN 0.392 nan 8.280 nan 0.000 0.520 358 A N 0.436 123.229 122.820 -0.045 0.000 1.930 358 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 358 A C 2.412 179.929 177.584 -0.111 0.000 1.175 358 A CA 1.276 53.269 52.037 -0.073 0.000 0.627 358 A CB -0.748 18.254 19.000 0.002 0.000 0.815 358 A HN 0.472 nan 8.150 nan 0.000 0.443 359 L N -0.626 120.546 121.223 -0.085 0.000 2.131 359 L HA -0.180 4.159 4.340 -0.000 0.000 0.210 359 L C 2.612 179.417 176.870 -0.109 0.000 1.092 359 L CA 1.837 56.629 54.840 -0.080 0.000 0.759 359 L CB -0.370 41.658 42.059 -0.051 0.000 0.903 359 L HN 0.488 nan 8.230 nan 0.000 0.435 360 K N 0.434 120.738 120.400 -0.160 0.000 2.062 360 K HA -0.141 4.179 4.320 -0.000 0.000 0.205 360 K C 2.183 178.667 176.600 -0.193 0.000 1.051 360 K CA 1.140 57.325 56.287 -0.171 0.000 0.941 360 K CB 0.000 32.382 32.500 -0.198 0.000 0.719 360 K HN 0.170 nan 8.250 nan 0.000 0.440 361 M N 0.566 120.000 119.600 -0.276 0.000 2.117 361 M HA -0.180 4.300 4.480 -0.000 0.000 0.262 361 M C 2.433 178.667 176.300 -0.110 0.000 1.065 361 M CA 1.726 56.912 55.300 -0.190 0.000 1.114 361 M CB -0.211 32.283 32.600 -0.177 0.000 1.361 361 M HN 0.312 nan 8.290 nan 0.000 0.408 362 M N 0.176 119.714 119.600 -0.103 0.000 2.064 362 M HA -0.203 4.277 4.480 -0.000 0.000 0.260 362 M C 2.124 178.384 176.300 -0.067 0.000 1.073 362 M CA 1.880 57.136 55.300 -0.074 0.000 1.124 362 M CB -0.120 32.437 32.600 -0.072 0.000 1.326 362 M HN 0.065 nan 8.290 nan 0.000 0.410 363 R N 0.051 120.508 120.500 -0.072 0.000 2.115 363 R HA -0.101 4.238 4.340 -0.000 0.000 0.230 363 R C 1.945 178.216 176.300 -0.049 0.000 1.111 363 R CA 1.626 57.691 56.100 -0.058 0.000 0.976 363 R CB -0.291 29.976 30.300 -0.056 0.000 0.870 363 R HN 0.588 nan 8.270 nan 0.000 0.445 364 E N 0.416 120.584 120.200 -0.054 0.000 2.208 364 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 364 E C 0.243 176.822 176.600 -0.034 0.000 0.988 364 E CA 0.780 57.155 56.400 -0.042 0.000 0.828 364 E CB 0.271 29.944 29.700 -0.044 0.000 0.763 364 E HN 0.370 nan 8.360 nan 0.000 0.478 365 Q N 0.094 119.870 119.800 -0.039 0.000 3.300 365 Q HA 0.126 4.466 4.340 -0.000 0.000 0.271 365 Q C -2.159 173.821 176.000 -0.033 0.000 0.926 365 Q CA -1.225 54.559 55.803 -0.031 0.000 0.788 365 Q CB 1.412 30.133 28.738 -0.029 0.000 1.385 365 Q HN 0.059 nan 8.270 nan 0.000 0.424 366 P HA -0.176 nan 4.420 nan 0.000 0.221 366 P C 0.372 177.654 177.300 -0.029 0.000 1.145 366 P CA 1.244 64.324 63.100 -0.034 0.000 0.795 366 P CB 0.529 32.209 31.700 -0.033 0.000 0.775 367 E N -0.323 119.863 120.200 -0.024 0.000 2.463 367 E HA 0.070 4.420 4.350 -0.000 0.000 0.193 367 E C 0.674 177.263 176.600 -0.018 0.000 1.041 367 E CA -0.123 56.266 56.400 -0.020 0.000 0.879 367 E CB 0.053 29.743 29.700 -0.016 0.000 0.997 367 E HN 0.362 nan 8.360 nan 0.000 0.478 368 K N 2.136 122.524 120.400 -0.021 0.000 2.312 368 K HA 0.047 4.367 4.320 -0.000 0.000 0.287 368 K C -0.061 176.528 176.600 -0.018 0.000 1.062 368 K CA -0.125 56.151 56.287 -0.019 0.000 0.934 368 K CB 0.613 33.100 32.500 -0.022 0.000 1.027 368 K HN -0.124 nan 8.250 nan 0.000 0.478 369 E N 4.733 124.925 120.200 -0.014 0.000 2.257 369 E HA -0.016 4.334 4.350 -0.000 0.000 0.278 369 E C -1.179 175.415 176.600 -0.010 0.000 1.049 369 E CA -0.119 56.274 56.400 -0.011 0.000 0.876 369 E CB 0.583 30.279 29.700 -0.007 0.000 1.035 369 E HN 0.632 nan 8.360 nan 0.000 0.419 370 Q N 3.564 123.359 119.800 -0.009 0.000 2.386 370 Q HA 0.342 4.682 4.340 -0.000 0.000 0.274 370 Q C -1.816 174.186 176.000 0.004 0.000 1.011 370 Q CA -1.026 54.772 55.803 -0.009 0.000 0.867 370 Q CB 1.031 29.759 28.738 -0.018 0.000 1.409 370 Q HN 0.454 nan 8.270 nan 0.000 0.395 371 L N 3.530 124.758 121.223 0.009 0.000 2.276 371 L HA 0.560 4.899 4.340 -0.000 0.000 0.286 371 L C -1.837 175.047 176.870 0.023 0.000 1.024 371 L CA -0.348 54.515 54.840 0.039 0.000 0.826 371 L CB 1.029 43.112 42.059 0.040 0.000 1.211 371 L HN 0.736 nan 8.230 nan 0.000 0.422 372 L N 5.449 126.702 121.223 0.050 0.000 2.342 372 L HA 0.754 5.093 4.340 -0.000 0.000 0.271 372 L C -0.873 176.043 176.870 0.077 0.000 1.008 372 L CA -1.088 53.770 54.840 0.030 0.000 0.818 372 L CB 2.203 44.273 42.059 0.017 0.000 1.296 372 L HN 0.224 nan 8.230 nan 0.000 0.427 373 V N 2.716 122.652 119.914 0.036 0.000 2.531 373 V HA 0.427 4.547 4.120 -0.000 0.000 0.301 373 V C -0.231 175.900 176.094 0.061 0.000 1.034 373 V CA -0.623 61.719 62.300 0.070 0.000 0.865 373 V CB 2.385 34.222 31.823 0.023 0.000 0.995 373 V HN 0.426 nan 8.190 nan 0.000 0.424 374 V N 3.666 123.626 119.914 0.078 0.000 2.483 374 V HA 0.403 4.522 4.120 -0.000 0.000 0.295 374 V C 0.118 176.253 176.094 0.069 0.000 1.035 374 V CA -0.731 61.611 62.300 0.070 0.000 0.896 374 V CB 2.009 33.869 31.823 0.062 0.000 0.986 374 V HN 0.893 nan 8.190 nan 0.000 0.447 375 N N 3.750 122.484 118.700 0.056 0.000 2.402 375 N HA 0.172 4.912 4.740 -0.000 0.000 0.252 375 N C -0.646 174.880 175.510 0.026 0.000 1.118 375 N CA -0.282 52.791 53.050 0.037 0.000 0.945 375 N CB 0.699 39.184 38.487 -0.002 0.000 1.147 375 N HN 0.550 nan 8.380 nan 0.000 0.495 376 L N 3.843 125.090 121.223 0.040 0.000 2.404 376 L HA 0.157 4.497 4.340 -0.000 0.000 0.277 376 L C 1.442 178.338 176.870 0.043 0.000 1.184 376 L CA 0.190 55.054 54.840 0.041 0.000 1.013 376 L CB -0.477 41.605 42.059 0.039 0.000 1.318 376 L HN 0.672 nan 8.230 nan 0.000 0.435 377 S N 1.314 117.030 115.700 0.026 0.000 2.419 377 S HA 0.092 4.562 4.470 -0.000 0.000 0.235 377 S C 0.916 175.608 174.600 0.152 0.000 1.019 377 S CA 0.542 58.770 58.200 0.046 0.000 0.982 377 S CB -0.355 62.801 63.200 -0.073 0.000 0.789 377 S HN 0.682 nan 8.310 nan 0.000 0.490 378 G N 0.609 109.472 108.800 0.105 0.000 2.608 378 G HA2 0.576 4.536 3.960 -0.000 0.000 0.291 378 G HA3 0.576 4.536 3.960 -0.000 0.000 0.291 378 G C -1.369 173.569 174.900 0.063 0.000 1.425 378 G CA -1.294 43.861 45.100 0.091 0.000 0.787 378 G HN 0.498 nan 8.290 nan 0.000 0.484 379 R N -1.243 119.283 120.500 0.044 0.000 2.532 379 R HA 0.687 5.027 4.340 -0.000 0.000 0.272 379 R C 0.586 176.920 176.300 0.057 0.000 1.032 379 R CA -0.165 55.953 56.100 0.030 0.000 1.089 379 R CB 1.629 31.933 30.300 0.007 0.000 1.098 379 R HN 0.696 nan 8.270 nan 0.000 0.526 380 G N 0.165 109.008 108.800 0.072 0.000 3.575 380 G HA2 -0.012 3.947 3.960 -0.000 0.000 0.273 380 G HA3 -0.012 3.947 3.960 -0.000 0.000 0.273 380 G C 0.266 175.244 174.900 0.130 0.000 1.053 380 G CA -0.311 44.890 45.100 0.168 0.000 0.803 380 G HN 0.732 nan 8.290 nan 0.000 0.528 381 D N 2.018 122.440 120.400 0.036 0.000 2.158 381 D HA -0.179 4.460 4.640 -0.000 0.000 0.197 381 D C 2.386 178.645 176.300 -0.069 0.000 0.995 381 D CA 1.293 55.279 54.000 -0.024 0.000 0.846 381 D CB 0.118 40.896 40.800 -0.037 0.000 0.941 381 D HN 0.601 nan 8.370 nan 0.000 0.456 382 K N 0.642 121.027 120.400 -0.025 0.000 2.360 382 K HA -0.120 4.200 4.320 -0.000 0.000 0.201 382 K C 0.772 177.352 176.600 -0.032 0.000 1.046 382 K CA 1.187 57.457 56.287 -0.028 0.000 0.945 382 K CB 0.143 32.650 32.500 0.011 0.000 0.750 382 K HN 0.008 nan 8.250 nan 0.000 0.464 383 D N 0.693 121.088 120.400 -0.008 0.000 2.369 383 D HA 0.074 4.714 4.640 -0.000 0.000 0.211 383 D C 1.621 177.866 176.300 -0.092 0.000 1.077 383 D CA -0.031 53.948 54.000 -0.035 0.000 0.842 383 D CB 0.311 41.096 40.800 -0.024 0.000 0.947 383 D HN 0.127 nan 8.370 nan 0.000 0.509 384 I N 0.533 121.026 120.570 -0.128 0.000 2.208 384 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 384 I C 2.097 178.169 176.117 -0.075 0.000 1.097 384 I CA 1.244 62.458 61.300 -0.143 0.000 1.363 384 I CB -1.006 36.802 38.000 -0.320 0.000 1.051 384 I HN 0.022 nan 8.210 nan 0.000 0.413 385 F N 0.684 120.667 119.950 0.055 0.000 2.206 385 F HA -0.146 4.381 4.527 -0.001 0.000 0.298 385 F C 2.620 178.463 175.800 0.070 0.000 1.090 385 F CA 0.965 59.005 58.000 0.067 0.000 1.323 385 F CB -0.720 38.300 39.000 0.032 0.000 1.028 385 F HN 0.003 nan 8.300 nan 0.000 0.492 386 T N 0.099 114.756 114.554 0.171 0.000 2.708 386 T HA -0.155 4.195 4.350 -0.000 0.000 0.266 386 T C 2.132 176.841 174.700 0.014 0.000 1.037 386 T CA 1.427 63.573 62.100 0.077 0.000 1.146 386 T CB -0.528 68.347 68.868 0.011 0.000 0.865 386 T HN 0.007 nan 8.240 nan 0.000 0.435 387 V N 0.879 120.743 119.914 -0.083 0.000 2.358 387 V HA -0.188 3.932 4.120 -0.000 0.000 0.246 387 V C 2.238 178.321 176.094 -0.019 0.000 1.047 387 V CA 2.100 64.304 62.300 -0.160 0.000 1.035 387 V CB -0.750 30.821 31.823 -0.419 0.000 0.658 387 V HN 0.573 nan 8.190 nan 0.000 0.452 388 H N 1.030 120.112 119.070 0.018 0.000 2.265 388 H HA -0.204 4.351 4.556 -0.001 0.000 0.295 388 H C 2.081 177.443 175.328 0.058 0.000 1.084 388 H CA 2.396 58.487 56.048 0.071 0.000 1.261 388 H CB -0.246 29.608 29.762 0.153 0.000 1.360 388 H HN 0.401 nan 8.280 nan 0.000 0.487 389 D N 0.073 120.532 120.400 0.097 0.000 2.149 389 D HA -0.139 4.501 4.640 -0.000 0.000 0.198 389 D C 2.439 178.720 176.300 -0.032 0.000 0.990 389 D CA 1.409 55.432 54.000 0.039 0.000 0.839 389 D CB -0.207 40.663 40.800 0.117 0.000 0.948 389 D HN 0.517 nan 8.370 nan 0.000 0.460 390 I N 0.510 121.066 120.570 -0.022 0.000 2.202 390 I HA -0.214 3.955 4.170 -0.000 0.000 0.242 390 I C 2.481 178.565 176.117 -0.055 0.000 1.091 390 I CA 0.674 61.960 61.300 -0.024 0.000 1.368 390 I CB -0.195 37.796 38.000 -0.015 0.000 1.058 390 I HN -0.039 nan 8.210 nan 0.000 0.410 391 L N 1.038 122.209 121.223 -0.087 0.000 2.046 391 L HA -0.257 4.082 4.340 -0.000 0.000 0.208 391 L C 3.176 179.972 176.870 -0.124 0.000 1.077 391 L CA 1.897 56.681 54.840 -0.093 0.000 0.747 391 L CB -1.033 40.970 42.059 -0.093 0.000 0.896 391 L HN 0.263 nan 8.230 nan 0.000 0.432 392 K N 0.372 120.644 120.400 -0.212 0.000 2.057 392 K HA -0.069 4.251 4.320 -0.000 0.000 0.207 392 K C 2.213 178.761 176.600 -0.086 0.000 1.049 392 K CA 1.475 57.652 56.287 -0.183 0.000 0.931 392 K CB -1.267 31.083 32.500 -0.249 0.000 0.714 392 K HN 0.423 nan 8.250 nan 0.000 0.440 393 A N 0.678 123.458 122.820 -0.066 0.000 1.972 393 A HA 0.052 4.372 4.320 -0.000 0.000 0.219 393 A C 2.512 180.078 177.584 -0.031 0.000 1.169 393 A CA 2.190 54.207 52.037 -0.034 0.000 0.635 393 A CB -0.678 18.310 19.000 -0.021 0.000 0.810 393 A HN 0.756 nan 8.150 nan 0.000 0.446 394 R N 0.042 120.521 120.500 -0.035 0.000 2.335 394 R HA 0.447 4.787 4.340 -0.000 0.000 0.223 394 R C 1.444 177.729 176.300 -0.025 0.000 0.940 394 R CA 1.280 57.365 56.100 -0.026 0.000 1.086 394 R CB -1.962 28.325 30.300 -0.021 0.000 1.073 394 R HN 2.014 nan 8.270 nan 0.000 0.504 395 G N 0.000 108.781 108.800 -0.032 0.000 5.446 395 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 395 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 395 G CA 0.000 45.085 45.100 -0.026 0.000 0.502 395 G HN 0.000 nan 8.290 nan 0.000 0.925