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 1iqd_1_A DATA FIRST_RESID 2 DATA SEQUENCE IALTQSPGTL SLSPGERATL ScRASQSFSS SYLAWYQQKP GQAPRLLIYG DATA SEQUENCE ASTRATGIPD RFSGSGSGTD FTLTISRLEP EDFAVYYcQK YGTSAITFGQ DATA SEQUENCE GTRLEIKGTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LXXXVTKSFN R 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.098 176.117 -0.032 0.000 1.063 2 I CA 0.000 61.278 61.300 -0.037 0.000 1.566 2 I CB 0.000 37.947 38.000 -0.089 0.000 1.214 3 A N 6.919 129.749 122.820 0.017 0.000 2.337 3 A HA 0.954 5.274 4.320 0.000 0.000 0.329 3 A C -1.106 176.515 177.584 0.062 0.000 1.146 3 A CA -0.490 51.565 52.037 0.029 0.000 0.800 3 A CB 1.324 20.348 19.000 0.039 0.000 1.220 3 A HN 0.631 nan 8.150 nan 0.000 0.472 4 L N 1.560 122.820 121.223 0.062 0.000 2.322 4 L HA 0.546 4.886 4.340 0.000 0.000 0.281 4 L C -0.343 176.589 176.870 0.103 0.000 1.014 4 L CA -0.393 54.502 54.840 0.091 0.000 0.815 4 L CB 2.252 44.346 42.059 0.058 0.000 1.247 4 L HN 0.696 nan 8.230 nan 0.000 0.421 5 T N 2.248 116.872 114.554 0.117 0.000 2.786 5 T HA 0.391 4.741 4.350 0.000 0.000 0.283 5 T C -0.438 174.343 174.700 0.136 0.000 0.992 5 T CA -0.586 61.583 62.100 0.116 0.000 0.954 5 T CB 1.650 70.578 68.868 0.101 0.000 0.934 5 T HN 0.475 nan 8.240 nan 0.000 0.440 6 Q N 1.647 121.534 119.800 0.144 0.000 2.226 6 Q HA 0.727 5.067 4.340 0.000 0.000 0.256 6 Q C -0.480 175.610 176.000 0.150 0.000 0.962 6 Q CA -0.830 55.077 55.803 0.174 0.000 0.887 6 Q CB 1.707 30.563 28.738 0.197 0.000 1.282 6 Q HN 0.806 nan 8.270 nan 0.000 0.449 7 S N 0.733 116.530 115.700 0.161 0.000 2.536 7 S HA 0.676 5.146 4.470 0.000 0.000 0.271 7 S C -2.829 171.840 174.600 0.116 0.000 1.134 7 S CA -1.304 56.968 58.200 0.121 0.000 0.897 7 S CB 2.110 65.371 63.200 0.101 0.000 1.094 7 S HN 0.366 nan 8.310 nan 0.000 0.473 8 P HA 0.378 nan 4.420 nan 0.000 0.281 8 P C 1.038 178.389 177.300 0.085 0.000 1.281 8 P CA -0.392 62.755 63.100 0.079 0.000 0.811 8 P CB 0.591 32.330 31.700 0.065 0.000 1.154 9 G N -0.095 108.749 108.800 0.074 0.000 2.418 9 G HA2 -0.054 3.906 3.960 0.000 0.000 0.217 9 G HA3 -0.054 3.906 3.960 0.000 0.000 0.217 9 G C 0.113 175.058 174.900 0.075 0.000 1.158 9 G CA 0.922 46.065 45.100 0.071 0.000 0.771 9 G HN 0.566 nan 8.290 nan 0.000 0.545 10 T N 0.031 114.630 114.554 0.076 0.000 2.937 10 T HA 0.467 4.817 4.350 0.000 0.000 0.297 10 T C -1.580 173.178 174.700 0.097 0.000 0.991 10 T CA -0.463 61.692 62.100 0.092 0.000 0.990 10 T CB 2.311 71.226 68.868 0.079 0.000 0.991 10 T HN 0.107 nan 8.240 nan 0.000 0.440 11 L N 3.434 124.728 121.223 0.117 0.000 2.296 11 L HA 0.708 5.048 4.340 0.000 0.000 0.286 11 L C -0.472 176.493 176.870 0.159 0.000 1.023 11 L CA -0.029 54.878 54.840 0.111 0.000 0.812 11 L CB 1.490 43.595 42.059 0.077 0.000 1.223 11 L HN 0.550 nan 8.230 nan 0.000 0.421 12 S N 6.446 122.236 115.700 0.150 0.000 2.498 12 S HA 0.778 5.248 4.470 0.000 0.000 0.324 12 S C -0.494 174.203 174.600 0.161 0.000 1.071 12 S CA -0.477 57.833 58.200 0.183 0.000 1.113 12 S CB 0.562 63.878 63.200 0.193 0.000 0.976 12 S HN 0.542 nan 8.310 nan 0.000 0.462 13 L N 1.385 122.738 121.223 0.216 0.000 2.341 13 L HA 0.617 4.958 4.340 0.000 0.000 0.254 13 L C -0.240 176.760 176.870 0.217 0.000 1.040 13 L CA -0.801 54.155 54.840 0.193 0.000 0.837 13 L CB 2.310 44.475 42.059 0.176 0.000 1.425 13 L HN 0.446 nan 8.230 nan 0.000 0.414 14 S N 0.147 115.940 115.700 0.155 0.000 2.593 14 S HA 0.525 4.995 4.470 0.000 0.000 0.297 14 S C -2.577 172.154 174.600 0.219 0.000 1.112 14 S CA -1.219 57.051 58.200 0.117 0.000 1.043 14 S CB 1.596 64.816 63.200 0.033 0.000 1.054 14 S HN 0.291 nan 8.310 nan 0.000 0.516 15 P HA 0.197 nan 4.420 nan 0.000 0.265 15 P C 0.955 178.308 177.300 0.089 0.000 1.187 15 P CA 1.105 64.335 63.100 0.217 0.000 0.766 15 P CB 0.217 32.010 31.700 0.155 0.000 0.820 16 G N 1.275 110.100 108.800 0.042 0.000 2.241 16 G HA2 -0.227 3.734 3.960 0.000 0.000 0.244 16 G HA3 -0.227 3.734 3.960 0.000 0.000 0.244 16 G C 0.210 175.098 174.900 -0.020 0.000 0.998 16 G CA -0.262 44.837 45.100 -0.000 0.000 0.621 16 G HN 0.545 nan 8.290 nan 0.000 0.519 17 E N 0.104 120.301 120.200 -0.006 0.000 2.345 17 E HA 0.511 4.861 4.350 0.000 0.000 0.259 17 E C 0.472 177.027 176.600 -0.074 0.000 1.117 17 E CA -0.819 55.566 56.400 -0.024 0.000 0.913 17 E CB 0.677 30.382 29.700 0.008 0.000 1.057 17 E HN 0.258 nan 8.360 nan 0.000 0.432 18 R N 0.845 121.298 120.500 -0.077 0.000 2.265 18 R HA 0.365 4.705 4.340 0.000 0.000 0.314 18 R C -1.346 174.880 176.300 -0.123 0.000 1.053 18 R CA 0.029 56.061 56.100 -0.113 0.000 0.931 18 R CB 0.794 31.039 30.300 -0.091 0.000 1.024 18 R HN 0.435 nan 8.270 nan 0.000 0.457 19 A N 3.315 126.025 122.820 -0.183 0.000 2.317 19 A HA 0.611 4.931 4.320 0.000 0.000 0.327 19 A C -0.916 176.544 177.584 -0.208 0.000 1.178 19 A CA -0.557 51.364 52.037 -0.192 0.000 0.817 19 A CB 1.498 20.336 19.000 -0.270 0.000 1.189 19 A HN 0.724 nan 8.150 nan 0.000 0.489 20 T N 3.103 117.560 114.554 -0.161 0.000 2.881 20 T HA 0.544 4.895 4.350 0.000 0.000 0.291 20 T C -0.698 173.924 174.700 -0.129 0.000 0.990 20 T CA -0.141 61.868 62.100 -0.152 0.000 0.976 20 T CB 0.471 69.284 68.868 -0.092 0.000 0.970 20 T HN 0.480 nan 8.240 nan 0.000 0.438 21 L N 2.257 123.372 121.223 -0.181 0.000 2.346 21 L HA 0.686 5.026 4.340 0.000 0.000 0.276 21 L C 0.128 177.050 176.870 0.087 0.000 1.006 21 L CA -0.807 53.987 54.840 -0.076 0.000 0.817 21 L CB 2.089 44.044 42.059 -0.173 0.000 1.272 21 L HN 0.546 nan 8.230 nan 0.000 0.421 22 S N 0.708 116.549 115.700 0.234 0.000 2.621 22 S HA 0.560 5.030 4.470 0.000 0.000 0.302 22 S C -1.090 173.771 174.600 0.435 0.000 1.093 22 S CA -0.546 57.852 58.200 0.329 0.000 1.017 22 S CB 2.093 65.404 63.200 0.186 0.000 1.077 22 S HN 0.697 nan 8.310 nan 0.000 0.517 23 c N 2.917 121.768 118.600 0.417 0.000 2.522 23 c HA 0.687 5.258 4.570 0.000 0.000 0.344 23 c C -1.199 173.061 174.090 0.282 0.000 1.104 23 c CA -0.653 55.848 56.329 0.287 0.000 1.317 23 c CB -0.248 42.334 42.510 0.119 0.000 1.896 23 c HN 0.934 nan 8.230 nan 0.000 0.443 24 R N 3.556 124.182 120.500 0.209 0.000 2.460 24 R HA 0.796 5.136 4.340 0.000 0.000 0.303 24 R C -0.039 176.379 176.300 0.196 0.000 0.968 24 R CA 0.098 56.309 56.100 0.184 0.000 0.889 24 R CB 1.525 31.900 30.300 0.126 0.000 1.123 24 R HN 0.884 nan 8.270 nan 0.000 0.455 25 A N 1.059 124.016 122.820 0.228 0.000 2.311 25 A HA 0.449 4.769 4.320 0.000 0.000 0.334 25 A C 0.428 178.118 177.584 0.177 0.000 1.139 25 A CA -0.609 51.586 52.037 0.263 0.000 0.830 25 A CB 1.214 20.506 19.000 0.485 0.000 1.234 25 A HN 0.725 nan 8.150 nan 0.000 0.483 26 S N -0.099 115.693 115.700 0.154 0.000 2.406 26 S HA -0.009 4.461 4.470 0.000 0.000 0.228 26 S C 0.632 175.296 174.600 0.107 0.000 1.020 26 S CA 1.124 59.386 58.200 0.105 0.000 0.965 26 S CB -0.107 63.139 63.200 0.076 0.000 0.798 26 S HN 0.717 nan 8.310 nan 0.000 0.488 27 Q N 0.062 119.956 119.800 0.157 0.000 2.416 27 Q HA 0.434 4.774 4.340 0.000 0.000 0.281 27 Q C -1.243 174.892 176.000 0.225 0.000 1.067 27 Q CA -0.477 55.415 55.803 0.149 0.000 0.809 27 Q CB 2.042 30.854 28.738 0.123 0.000 1.418 27 Q HN 0.050 nan 8.270 nan 0.000 0.411 28 S N 1.481 117.266 115.700 0.141 0.000 2.576 28 S HA 0.549 5.019 4.470 0.000 0.000 0.276 28 S C -0.624 174.106 174.600 0.217 0.000 1.339 28 S CA -0.111 58.142 58.200 0.088 0.000 1.039 28 S CB -0.017 63.196 63.200 0.022 0.000 0.902 28 S HN 0.436 nan 8.310 nan 0.000 0.516 29 F N -1.088 118.949 119.950 0.146 0.000 2.686 29 F HA 0.656 5.183 4.527 0.000 0.000 0.311 29 F C -0.286 175.634 175.800 0.199 0.000 1.128 29 F CA -1.320 56.768 58.000 0.148 0.000 0.946 29 F CB 0.789 39.853 39.000 0.107 0.000 1.336 29 F HN 0.384 nan 8.300 nan 0.000 0.457 30 S N 0.815 116.778 115.700 0.439 0.000 2.546 30 S HA 0.163 4.633 4.470 0.000 0.000 0.290 30 S C 1.283 176.003 174.600 0.200 0.000 1.290 30 S CA 0.172 58.508 58.200 0.227 0.000 1.069 30 S CB 0.288 63.556 63.200 0.115 0.000 0.846 30 S HN 1.093 nan 8.310 nan 0.000 0.495 31 S N 3.201 118.969 115.700 0.114 0.000 2.500 31 S HA -0.104 4.366 4.470 0.000 0.000 0.239 31 S C 1.625 176.231 174.600 0.011 0.000 0.989 31 S CA 0.934 59.245 58.200 0.186 0.000 0.951 31 S CB -0.613 62.715 63.200 0.215 0.000 0.759 31 S HN 0.910 nan 8.310 nan 0.000 0.523 32 S N -0.416 115.190 115.700 -0.157 0.000 2.660 32 S HA 0.137 4.607 4.470 0.000 0.000 0.223 32 S C 0.391 174.691 174.600 -0.499 0.000 0.963 32 S CA -0.269 57.755 58.200 -0.293 0.000 0.932 32 S CB -0.667 62.301 63.200 -0.386 0.000 0.775 32 S HN 0.598 nan 8.310 nan 0.000 0.531 33 Y N 0.561 120.725 120.300 -0.226 0.000 2.612 33 Y HA 0.527 5.078 4.550 0.000 0.000 0.250 33 Y C 0.246 175.608 175.900 -0.897 0.000 1.175 33 Y CA -1.202 56.377 58.100 -0.868 0.000 1.205 33 Y CB 0.475 38.590 38.460 -0.576 0.000 1.201 33 Y HN 0.271 nan 8.280 nan 0.000 0.532 34 L N 1.400 122.464 121.223 -0.265 0.000 2.296 34 L HA 0.865 5.205 4.340 0.000 0.000 0.286 34 L C -0.497 176.412 176.870 0.065 0.000 1.023 34 L CA -0.396 54.312 54.840 -0.220 0.000 0.812 34 L CB 0.960 42.665 42.059 -0.590 0.000 1.223 34 L HN 0.081 nan 8.230 nan 0.000 0.421 35 A N 4.709 127.582 122.820 0.089 0.000 2.413 35 A HA 0.763 5.083 4.320 0.000 0.000 0.307 35 A C -2.074 175.464 177.584 -0.076 0.000 1.087 35 A CA -0.541 51.580 52.037 0.139 0.000 0.750 35 A CB 1.084 20.224 19.000 0.234 0.000 1.296 35 A HN 0.758 nan 8.150 nan 0.000 0.423 36 W N 0.123 121.416 121.300 -0.012 0.000 2.702 36 W HA 0.679 5.339 4.660 0.000 0.000 0.331 36 W C -1.264 175.185 176.519 -0.117 0.000 1.049 36 W CA 0.088 57.494 57.345 0.102 0.000 1.230 36 W CB 1.699 31.250 29.460 0.151 0.000 1.408 36 W HN 0.617 nan 8.180 nan 0.000 0.492 37 Y N 1.136 121.730 120.300 0.490 0.000 2.536 37 Y HA 0.433 4.984 4.550 0.000 0.000 0.347 37 Y C -0.093 175.949 175.900 0.236 0.000 1.000 37 Y CA -1.425 56.865 58.100 0.317 0.000 1.051 37 Y CB 2.137 40.772 38.460 0.291 0.000 1.259 37 Y HN 0.288 nan 8.280 nan 0.000 0.468 38 Q N 2.282 122.177 119.800 0.159 0.000 2.365 38 Q HA 0.466 4.806 4.340 0.000 0.000 0.269 38 Q C -1.682 174.286 176.000 -0.052 0.000 1.061 38 Q CA -0.877 54.795 55.803 -0.218 0.000 0.816 38 Q CB 2.340 30.853 28.738 -0.375 0.000 1.325 38 Q HN 0.834 nan 8.270 nan 0.000 0.446 39 Q N 3.070 122.818 119.800 -0.087 0.000 2.289 39 Q HA 0.403 4.743 4.340 0.000 0.000 0.270 39 Q C -1.711 174.287 176.000 -0.004 0.000 1.038 39 Q CA -0.542 55.274 55.803 0.022 0.000 0.812 39 Q CB 1.861 30.692 28.738 0.156 0.000 1.300 39 Q HN 0.529 nan 8.270 nan 0.000 0.427 40 K N 3.720 124.126 120.400 0.010 0.000 2.156 40 K HA 0.526 4.846 4.320 0.000 0.000 0.254 40 K C -2.435 174.186 176.600 0.035 0.000 0.950 40 K CA -2.047 54.255 56.287 0.025 0.000 0.849 40 K CB 1.483 33.997 32.500 0.023 0.000 1.100 40 K HN 0.488 nan 8.250 nan 0.000 0.434 41 P HA -0.148 nan 4.420 nan 0.000 0.263 41 P C 0.498 177.814 177.300 0.027 0.000 1.175 41 P CA 0.943 64.067 63.100 0.040 0.000 0.761 41 P CB 0.325 32.052 31.700 0.045 0.000 0.794 42 G N 1.826 110.639 108.800 0.022 0.000 2.166 42 G HA2 -0.256 3.704 3.960 0.000 0.000 0.260 42 G HA3 -0.256 3.704 3.960 0.000 0.000 0.260 42 G C -0.031 174.873 174.900 0.008 0.000 0.986 42 G CA 0.168 45.275 45.100 0.012 0.000 0.683 42 G HN 0.677 nan 8.290 nan 0.000 0.527 43 Q N -0.680 119.127 119.800 0.010 0.000 2.413 43 Q HA 0.738 5.078 4.340 0.000 0.000 0.276 43 Q C 0.268 176.269 176.000 0.002 0.000 1.099 43 Q CA -0.415 55.392 55.803 0.006 0.000 0.814 43 Q CB 2.072 30.817 28.738 0.011 0.000 1.379 43 Q HN 0.652 nan 8.270 nan 0.000 0.436 44 A N 1.946 124.764 122.820 -0.004 0.000 2.346 44 A HA 0.514 4.835 4.320 0.000 0.000 0.252 44 A C -2.242 175.346 177.584 0.007 0.000 1.089 44 A CA -0.953 51.075 52.037 -0.015 0.000 0.797 44 A CB -0.423 18.566 19.000 -0.017 0.000 1.047 44 A HN 0.407 nan 8.150 nan 0.000 0.494 45 P HA 0.310 nan 4.420 nan 0.000 0.270 45 P C -0.554 176.826 177.300 0.133 0.000 1.223 45 P CA -0.066 63.078 63.100 0.073 0.000 0.785 45 P CB 0.425 32.126 31.700 0.002 0.000 0.923 46 R N 2.491 123.098 120.500 0.178 0.000 2.476 46 R HA 0.368 4.708 4.340 0.000 0.000 0.305 46 R C -0.955 175.429 176.300 0.140 0.000 0.965 46 R CA -0.796 55.378 56.100 0.123 0.000 0.867 46 R CB 0.657 30.969 30.300 0.020 0.000 1.176 46 R HN 0.399 nan 8.270 nan 0.000 0.447 47 L N 7.090 128.359 121.223 0.077 0.000 2.410 47 L HA 0.103 4.443 4.340 0.000 0.000 0.273 47 L C -0.093 176.692 176.870 -0.143 0.000 1.144 47 L CA 0.665 55.373 54.840 -0.220 0.000 0.863 47 L CB 0.763 42.686 42.059 -0.225 0.000 1.140 47 L HN 0.959 nan 8.230 nan 0.000 0.463 48 L N 6.032 127.170 121.223 -0.141 0.000 2.349 48 L HA 0.285 4.625 4.340 0.000 0.000 0.200 48 L C 0.447 177.318 176.870 0.001 0.000 1.064 48 L CA 0.536 55.311 54.840 -0.108 0.000 0.821 48 L CB 0.262 42.249 42.059 -0.121 0.000 1.027 48 L HN 0.512 nan 8.230 nan 0.000 0.476 49 I N -1.249 119.373 120.570 0.087 0.000 2.802 49 I HA 0.287 4.457 4.170 0.000 0.000 0.298 49 I C -1.388 174.866 176.117 0.229 0.000 1.176 49 I CA -0.904 60.494 61.300 0.164 0.000 1.025 49 I CB 2.562 40.686 38.000 0.207 0.000 1.243 49 I HN -0.047 nan 8.210 nan 0.000 0.424 50 Y N 1.257 121.610 120.300 0.087 0.000 2.615 50 Y HA 0.729 5.279 4.550 0.000 0.000 0.341 50 Y C 0.627 176.629 175.900 0.169 0.000 1.089 50 Y CA -0.940 57.238 58.100 0.129 0.000 1.049 50 Y CB 1.515 39.998 38.460 0.039 0.000 1.296 50 Y HN 0.749 nan 8.280 nan 0.000 0.470 51 G N 0.712 109.655 108.800 0.238 0.000 2.249 51 G HA2 0.024 3.984 3.960 0.000 0.000 0.273 51 G HA3 0.024 3.984 3.960 0.000 0.000 0.273 51 G C 0.984 175.889 174.900 0.009 0.000 1.036 51 G CA 1.416 46.543 45.100 0.046 0.000 0.824 51 G HN 2.364 nan 8.290 nan 0.000 0.504 52 A N -2.499 120.376 122.820 0.092 0.000 3.925 52 A HA -0.176 4.145 4.320 0.000 0.000 0.247 52 A C 2.328 180.025 177.584 0.188 0.000 0.630 52 A CA 3.374 55.529 52.037 0.197 0.000 1.174 52 A CB -1.803 17.362 19.000 0.275 0.000 1.222 52 A HN 2.439 nan 8.150 nan 0.000 0.676 53 S N -3.060 112.669 115.700 0.048 0.000 2.728 53 S HA 0.391 4.861 4.470 0.000 0.000 0.257 53 S C 0.345 174.904 174.600 -0.068 0.000 1.060 53 S CA 0.898 59.108 58.200 0.017 0.000 1.126 53 S CB 0.115 63.324 63.200 0.015 0.000 1.099 53 S HN 0.832 nan 8.310 nan 0.000 0.617 54 T N 3.696 118.120 114.554 -0.218 0.000 2.780 54 T HA 0.396 4.746 4.350 0.000 0.000 0.294 54 T C -0.077 174.498 174.700 -0.210 0.000 0.949 54 T CA -0.310 61.601 62.100 -0.315 0.000 1.074 54 T CB 0.771 69.229 68.868 -0.683 0.000 0.910 54 T HN 0.256 nan 8.240 nan 0.000 0.501 55 R N 1.614 122.086 120.500 -0.047 0.000 2.441 55 R HA 0.572 4.912 4.340 0.000 0.000 0.284 55 R C 0.408 176.782 176.300 0.124 0.000 1.070 55 R CA -0.532 55.595 56.100 0.044 0.000 1.047 55 R CB 0.735 31.064 30.300 0.049 0.000 1.016 55 R HN 0.726 nan 8.270 nan 0.000 0.477 56 A N 1.918 124.825 122.820 0.145 0.000 2.332 56 A HA 0.202 4.523 4.320 0.000 0.000 0.258 56 A C 0.021 177.649 177.584 0.073 0.000 1.087 56 A CA -0.355 51.770 52.037 0.148 0.000 0.802 56 A CB 0.423 19.465 19.000 0.070 0.000 1.042 56 A HN 0.689 nan 8.150 nan 0.000 0.489 57 T N 0.855 115.445 114.554 0.059 0.000 2.946 57 T HA 0.387 4.737 4.350 0.000 0.000 0.312 57 T C 1.545 176.256 174.700 0.019 0.000 1.066 57 T CA 1.535 63.657 62.100 0.037 0.000 1.138 57 T CB 0.403 69.287 68.868 0.026 0.000 1.014 57 T HN 2.064 nan 8.240 nan 0.000 0.544 58 G N 2.022 110.834 108.800 0.020 0.000 2.205 58 G HA2 -0.213 3.747 3.960 0.000 0.000 0.261 58 G HA3 -0.213 3.747 3.960 0.000 0.000 0.261 58 G C 0.200 175.106 174.900 0.011 0.000 0.980 58 G CA -0.400 44.709 45.100 0.014 0.000 0.632 58 G HN 0.649 nan 8.290 nan 0.000 0.533 59 I N 3.348 123.922 120.570 0.007 0.000 2.352 59 I HA 0.274 4.444 4.170 0.000 0.000 0.290 59 I C -1.263 174.898 176.117 0.074 0.000 1.036 59 I CA -2.906 58.388 61.300 -0.009 0.000 1.336 59 I CB 0.325 38.290 38.000 -0.057 0.000 1.407 59 I HN 0.009 nan 8.210 nan 0.000 0.497 60 P HA -0.046 nan 4.420 nan 0.000 0.265 60 P C 0.381 177.801 177.300 0.201 0.000 1.187 60 P CA -0.027 63.181 63.100 0.181 0.000 0.766 60 P CB 1.129 32.968 31.700 0.231 0.000 0.820 61 D N 1.659 122.124 120.400 0.108 0.000 2.354 61 D HA -0.159 4.481 4.640 0.000 0.000 0.216 61 D C 1.866 178.197 176.300 0.052 0.000 0.970 61 D CA 0.664 54.708 54.000 0.073 0.000 0.905 61 D CB -0.248 40.573 40.800 0.034 0.000 0.903 61 D HN 0.407 nan 8.370 nan 0.000 0.508 62 R N -0.948 119.579 120.500 0.045 0.000 2.105 62 R HA -0.117 4.224 4.340 0.000 0.000 0.239 62 R C 0.167 176.326 176.300 -0.235 0.000 1.135 62 R CA 0.705 56.731 56.100 -0.123 0.000 0.967 62 R CB -0.162 30.013 30.300 -0.209 0.000 0.861 62 R HN 0.004 nan 8.270 nan 0.000 0.442 63 F N 0.696 120.617 119.950 -0.049 0.000 2.394 63 F HA 0.284 4.812 4.527 0.000 0.000 0.340 63 F C 0.243 176.001 175.800 -0.070 0.000 1.105 63 F CA -0.337 57.620 58.000 -0.071 0.000 1.124 63 F CB 1.760 40.737 39.000 -0.038 0.000 1.145 63 F HN 0.015 nan 8.300 nan 0.000 0.505 64 S N 1.222 116.950 115.700 0.047 0.000 2.556 64 S HA 0.924 5.394 4.470 0.000 0.000 0.271 64 S C -0.763 173.813 174.600 -0.039 0.000 1.135 64 S CA -0.752 57.452 58.200 0.007 0.000 0.858 64 S CB 1.767 64.953 63.200 -0.024 0.000 1.114 64 S HN 0.978 nan 8.310 nan 0.000 0.468 65 G N 0.429 109.229 108.800 -0.001 0.000 2.563 65 G HA2 0.789 4.749 3.960 0.000 0.000 0.302 65 G HA3 0.789 4.749 3.960 0.000 0.000 0.302 65 G C -0.706 174.241 174.900 0.079 0.000 1.301 65 G CA -0.384 44.732 45.100 0.026 0.000 0.965 65 G HN 1.656 nan 8.290 nan 0.000 0.480 66 S N -1.022 114.755 115.700 0.130 0.000 2.752 66 S HA 0.956 5.426 4.470 0.000 0.000 0.284 66 S C 0.013 174.706 174.600 0.155 0.000 1.189 66 S CA 0.057 58.321 58.200 0.107 0.000 0.835 66 S CB 1.471 64.688 63.200 0.028 0.000 1.192 66 S HN 2.687 nan 8.310 nan 0.000 0.506 67 G N -0.257 108.552 108.800 0.014 0.000 2.555 67 G HA2 0.461 4.421 3.960 0.000 0.000 0.686 67 G HA3 0.461 4.421 3.960 0.000 0.000 0.686 67 G C -0.502 174.156 174.900 -0.403 0.000 1.275 67 G CA 0.213 45.184 45.100 -0.214 0.000 0.871 67 G HN 2.478 nan 8.290 nan 0.000 0.603 68 S N -1.254 113.918 115.700 -0.880 0.000 2.627 68 S HA 0.933 5.403 4.470 0.000 0.000 0.268 68 S C 1.156 175.297 174.600 -0.764 0.000 1.130 68 S CA 0.705 58.476 58.200 -0.714 0.000 0.819 68 S CB 1.149 64.203 63.200 -0.244 0.000 1.100 68 S HN 3.189 nan 8.310 nan 0.000 0.465 69 G N 1.448 109.982 108.800 -0.444 0.000 2.950 69 G HA2 -0.312 3.648 3.960 0.000 0.000 0.299 69 G HA3 -0.312 3.648 3.960 0.000 0.000 0.299 69 G C 0.839 175.535 174.900 -0.340 0.000 1.310 69 G CA 1.480 46.393 45.100 -0.313 0.000 0.994 69 G HN 2.339 nan 8.290 nan 0.000 0.575 70 T N -2.065 112.317 114.554 -0.286 0.000 3.043 70 T HA 0.495 4.845 4.350 0.000 0.000 0.272 70 T C 0.010 174.643 174.700 -0.111 0.000 0.990 70 T CA 1.179 63.218 62.100 -0.102 0.000 0.897 70 T CB 0.823 69.681 68.868 -0.017 0.000 1.111 70 T HN 0.717 nan 8.240 nan 0.000 0.529 71 D N 0.244 120.395 120.400 -0.415 0.000 2.593 71 D HA 0.573 5.214 4.640 0.000 0.000 0.251 71 D C -1.416 174.532 176.300 -0.586 0.000 1.140 71 D CA -0.605 53.222 54.000 -0.288 0.000 0.855 71 D CB 0.976 41.667 40.800 -0.182 0.000 1.267 71 D HN 0.133 nan 8.370 nan 0.000 0.532 72 F N 1.318 121.325 119.950 0.096 0.000 2.577 72 F HA 0.612 5.139 4.527 0.000 0.000 0.318 72 F C 0.196 176.196 175.800 0.333 0.000 1.065 72 F CA -0.657 57.460 58.000 0.195 0.000 0.929 72 F CB 2.749 41.878 39.000 0.215 0.000 1.237 72 F HN 0.056 nan 8.300 nan 0.000 0.468 73 T N 3.037 117.868 114.554 0.461 0.000 2.916 73 T HA 0.523 4.874 4.350 0.000 0.000 0.298 73 T C -1.693 172.980 174.700 -0.046 0.000 1.031 73 T CA -0.483 61.754 62.100 0.228 0.000 0.993 73 T CB 1.801 70.707 68.868 0.064 0.000 1.045 73 T HN 0.438 nan 8.240 nan 0.000 0.454 74 L N 3.219 124.123 121.223 -0.531 0.000 2.287 74 L HA 0.737 5.077 4.340 0.000 0.000 0.287 74 L C -0.538 176.039 176.870 -0.490 0.000 1.022 74 L CA 0.241 54.540 54.840 -0.902 0.000 0.814 74 L CB 1.245 42.185 42.059 -1.864 0.000 1.217 74 L HN 0.656 nan 8.230 nan 0.000 0.420 75 T N 6.230 120.590 114.554 -0.323 0.000 2.863 75 T HA 0.627 4.978 4.350 0.000 0.000 0.285 75 T C -0.331 174.196 174.700 -0.288 0.000 1.009 75 T CA -0.199 61.745 62.100 -0.261 0.000 0.989 75 T CB 1.296 70.060 68.868 -0.173 0.000 1.004 75 T HN 0.444 nan 8.240 nan 0.000 0.455 76 I N 2.759 123.122 120.570 -0.346 0.000 2.420 76 I HA 0.179 4.349 4.170 0.000 0.000 0.282 76 I C 1.622 177.540 176.117 -0.332 0.000 1.019 76 I CA -0.615 60.400 61.300 -0.476 0.000 1.130 76 I CB 1.761 39.391 38.000 -0.617 0.000 1.262 76 I HN 0.815 nan 8.210 nan 0.000 0.454 77 S N 5.602 121.137 115.700 -0.274 0.000 2.359 77 S HA -0.201 4.270 4.470 0.000 0.000 0.222 77 S C 1.122 175.621 174.600 -0.168 0.000 1.038 77 S CA 1.009 59.099 58.200 -0.183 0.000 1.051 77 S CB -0.031 63.084 63.200 -0.142 0.000 0.944 77 S HN 0.720 nan 8.310 nan 0.000 0.433 78 R N 0.177 120.562 120.500 -0.191 0.000 2.500 78 R HA 0.508 4.849 4.340 0.000 0.000 0.299 78 R C -1.497 174.690 176.300 -0.188 0.000 1.038 78 R CA -0.570 55.442 56.100 -0.147 0.000 0.903 78 R CB 0.810 31.050 30.300 -0.100 0.000 1.177 78 R HN 0.342 nan 8.270 nan 0.000 0.455 79 L N 4.161 125.274 121.223 -0.184 0.000 2.462 79 L HA 0.157 4.498 4.340 0.000 0.000 0.272 79 L C 0.400 177.201 176.870 -0.116 0.000 1.166 79 L CA 0.347 55.045 54.840 -0.236 0.000 0.880 79 L CB 0.585 42.472 42.059 -0.287 0.000 1.142 79 L HN 0.501 nan 8.230 nan 0.000 0.473 80 E N 5.277 125.404 120.200 -0.121 0.000 2.212 80 E HA 0.245 4.595 4.350 0.000 0.000 0.270 80 E C -1.637 175.019 176.600 0.094 0.000 0.956 80 E CA -1.916 54.487 56.400 0.006 0.000 0.825 80 E CB 1.360 31.066 29.700 0.010 0.000 1.167 80 E HN 0.319 nan 8.360 nan 0.000 0.400 81 P HA -0.226 nan 4.420 nan 0.000 0.218 81 P C 0.840 178.326 177.300 0.310 0.000 1.146 81 P CA 1.449 64.762 63.100 0.356 0.000 0.813 81 P CB 0.210 32.021 31.700 0.185 0.000 0.778 82 E N -0.275 120.027 120.200 0.169 0.000 2.478 82 E HA -0.118 4.232 4.350 0.000 0.000 0.198 82 E C 0.766 177.457 176.600 0.151 0.000 1.046 82 E CA 0.523 57.011 56.400 0.147 0.000 0.870 82 E CB -0.637 29.131 29.700 0.114 0.000 0.818 82 E HN 0.180 nan 8.360 nan 0.000 0.527 83 D N 0.333 120.781 120.400 0.080 0.000 2.350 83 D HA 0.035 4.676 4.640 0.000 0.000 0.213 83 D C -0.452 175.847 176.300 -0.001 0.000 1.031 83 D CA 0.171 54.211 54.000 0.066 0.000 0.861 83 D CB -0.042 40.686 40.800 -0.120 0.000 0.926 83 D HN 0.152 nan 8.370 nan 0.000 0.520 84 F N 1.332 121.391 119.950 0.181 0.000 2.471 84 F HA 0.442 4.970 4.527 0.000 0.000 0.365 84 F C 0.949 176.846 175.800 0.161 0.000 1.095 84 F CA -0.247 57.858 58.000 0.175 0.000 1.174 84 F CB 0.703 39.762 39.000 0.099 0.000 1.105 84 F HN -0.130 nan 8.300 nan 0.000 0.535 85 A N 1.842 124.860 122.820 0.331 0.000 2.799 85 A HA 0.721 5.041 4.320 0.000 0.000 0.308 85 A C -1.763 175.909 177.584 0.147 0.000 1.108 85 A CA -0.746 51.386 52.037 0.158 0.000 0.600 85 A CB 0.367 19.360 19.000 -0.013 0.000 1.452 85 A HN 0.219 nan 8.150 nan 0.000 0.617 86 V N 0.575 120.473 119.914 -0.027 0.000 2.483 86 V HA 0.599 4.719 4.120 0.000 0.000 0.295 86 V C -1.333 174.625 176.094 -0.227 0.000 1.035 86 V CA -0.211 62.061 62.300 -0.046 0.000 0.896 86 V CB 0.962 32.726 31.823 -0.098 0.000 0.986 86 V HN 0.634 nan 8.190 nan 0.000 0.447 87 Y N 3.444 123.700 120.300 -0.072 0.000 2.429 87 Y HA 0.701 5.251 4.550 0.000 0.000 0.342 87 Y C -0.625 175.279 175.900 0.008 0.000 1.004 87 Y CA -0.896 57.264 58.100 0.101 0.000 1.075 87 Y CB 1.772 40.374 38.460 0.237 0.000 1.214 87 Y HN 0.519 nan 8.280 nan 0.000 0.455 88 Y N 1.368 121.978 120.300 0.516 0.000 2.425 88 Y HA 0.572 5.122 4.550 0.000 0.000 0.344 88 Y C 0.053 176.174 175.900 0.368 0.000 0.969 88 Y CA -1.393 56.945 58.100 0.397 0.000 1.052 88 Y CB 1.526 40.163 38.460 0.295 0.000 1.215 88 Y HN 0.801 nan 8.280 nan 0.000 0.451 89 c N 1.237 119.952 118.600 0.192 0.000 2.407 89 c HA 1.015 5.585 4.570 0.000 0.000 0.366 89 c C -0.822 173.251 174.090 -0.028 0.000 1.213 89 c CA -0.677 55.448 56.329 -0.340 0.000 2.011 89 c CB 1.067 42.953 42.510 -1.040 0.000 2.306 89 c HN 0.966 nan 8.230 nan 0.000 0.527 90 Q N -0.098 119.603 119.800 -0.166 0.000 2.666 90 Q HA 0.496 4.836 4.340 0.000 0.000 0.276 90 Q C -1.636 174.220 176.000 -0.241 0.000 0.952 90 Q CA -0.640 55.018 55.803 -0.242 0.000 0.850 90 Q CB 1.055 29.464 28.738 -0.550 0.000 1.512 90 Q HN 0.893 nan 8.270 nan 0.000 0.395 91 K N 1.677 121.866 120.400 -0.351 0.000 2.244 91 K HA 0.539 4.859 4.320 0.000 0.000 0.260 91 K C -1.305 175.085 176.600 -0.349 0.000 0.951 91 K CA -0.581 55.425 56.287 -0.469 0.000 0.826 91 K CB 0.741 32.763 32.500 -0.796 0.000 1.108 91 K HN 0.706 nan 8.250 nan 0.000 0.433 92 Y N 0.815 120.963 120.300 -0.254 0.000 2.730 92 Y HA 0.888 5.438 4.550 0.000 0.000 0.325 92 Y C 0.386 176.106 175.900 -0.300 0.000 1.132 92 Y CA -0.746 57.223 58.100 -0.218 0.000 1.206 92 Y CB 1.089 39.499 38.460 -0.084 0.000 1.390 92 Y HN 0.713 nan 8.280 nan 0.000 0.555 93 G N -1.071 107.667 108.800 -0.104 0.000 2.333 93 G HA2 0.239 4.199 3.960 0.000 0.000 0.288 93 G HA3 0.239 4.199 3.960 0.000 0.000 0.288 93 G C -0.282 174.504 174.900 -0.191 0.000 1.286 93 G CA -0.203 44.632 45.100 -0.440 0.000 0.865 93 G HN 0.627 nan 8.290 nan 0.000 0.506 94 T N 0.265 114.683 114.554 -0.226 0.000 2.951 94 T HA 0.057 4.407 4.350 0.000 0.000 0.268 94 T C 2.350 176.993 174.700 -0.095 0.000 1.073 94 T CA 2.439 64.480 62.100 -0.099 0.000 1.134 94 T CB -0.184 68.642 68.868 -0.070 0.000 0.884 94 T HN 1.173 nan 8.240 nan 0.000 0.479 95 S N -0.477 115.141 115.700 -0.137 0.000 2.589 95 S HA 0.717 5.187 4.470 0.000 0.000 0.235 95 S C 0.383 174.918 174.600 -0.109 0.000 1.051 95 S CA 0.010 58.146 58.200 -0.106 0.000 0.978 95 S CB 0.682 63.822 63.200 -0.100 0.000 0.929 95 S HN 0.483 nan 8.310 nan 0.000 0.523 96 A N 0.669 123.401 122.820 -0.147 0.000 2.597 96 A HA 0.736 5.056 4.320 0.000 0.000 0.292 96 A C -1.775 175.703 177.584 -0.177 0.000 1.057 96 A CA -0.604 51.350 52.037 -0.138 0.000 0.674 96 A CB 0.837 19.758 19.000 -0.131 0.000 1.278 96 A HN 1.022 nan 8.150 nan 0.000 0.416 97 I N -0.440 120.035 120.570 -0.157 0.000 2.686 97 I HA 0.902 5.073 4.170 0.000 0.000 0.295 97 I C -0.552 175.431 176.117 -0.223 0.000 1.114 97 I CA 0.092 61.264 61.300 -0.213 0.000 1.038 97 I CB 2.338 40.227 38.000 -0.184 0.000 1.238 97 I HN 0.943 nan 8.210 nan 0.000 0.420 98 T N 5.195 119.556 114.554 -0.322 0.000 2.868 98 T HA 0.734 5.084 4.350 0.000 0.000 0.306 98 T C -1.680 172.822 174.700 -0.330 0.000 1.224 98 T CA -0.309 61.664 62.100 -0.212 0.000 1.012 98 T CB 0.638 69.427 68.868 -0.132 0.000 1.221 98 T HN 0.409 nan 8.240 nan 0.000 0.499 99 F N 0.858 120.769 119.950 -0.065 0.000 2.561 99 F HA 0.695 5.223 4.527 0.000 0.000 0.321 99 F C 1.151 176.962 175.800 0.019 0.000 1.065 99 F CA -0.602 57.374 58.000 -0.040 0.000 0.934 99 F CB 1.878 40.821 39.000 -0.096 0.000 1.215 99 F HN 0.760 nan 8.300 nan 0.000 0.471 100 G N 0.511 109.479 108.800 0.280 0.000 2.599 100 G HA2 0.253 4.213 3.960 0.000 0.000 0.264 100 G HA3 0.253 4.213 3.960 0.000 0.000 0.264 100 G C 0.464 175.543 174.900 0.298 0.000 1.200 100 G CA -0.457 44.776 45.100 0.222 0.000 0.896 100 G HN 0.668 nan 8.290 nan 0.000 0.536 101 Q N -0.148 119.788 119.800 0.227 0.000 2.436 101 Q HA 0.207 4.547 4.340 0.000 0.000 0.209 101 Q C 0.842 177.000 176.000 0.262 0.000 0.965 101 Q CA 1.005 56.943 55.803 0.226 0.000 0.910 101 Q CB -0.289 28.537 28.738 0.146 0.000 0.980 101 Q HN 1.804 nan 8.270 nan 0.000 0.491 102 G N 0.043 108.964 108.800 0.201 0.000 2.697 102 G HA2 -0.106 3.855 3.960 0.000 0.000 0.686 102 G HA3 -0.106 3.855 3.960 0.000 0.000 0.686 102 G C -0.976 173.908 174.900 -0.026 0.000 1.179 102 G CA -0.297 44.737 45.100 -0.111 0.000 0.765 102 G HN 0.185 nan 8.290 nan 0.000 0.649 103 T N 1.165 115.708 114.554 -0.018 0.000 2.841 103 T HA 0.608 4.958 4.350 0.000 0.000 0.285 103 T C 0.287 175.055 174.700 0.113 0.000 0.991 103 T CA -0.622 61.531 62.100 0.089 0.000 0.966 103 T CB 1.581 70.546 68.868 0.162 0.000 0.962 103 T HN 0.762 nan 8.240 nan 0.000 0.438 104 R N 3.134 123.701 120.500 0.112 0.000 2.229 104 R HA 0.539 4.880 4.340 0.000 0.000 0.328 104 R C -0.981 175.442 176.300 0.205 0.000 1.009 104 R CA -0.779 55.414 56.100 0.155 0.000 0.864 104 R CB 0.316 30.690 30.300 0.124 0.000 1.085 104 R HN 0.376 nan 8.270 nan 0.000 0.453 105 L N 5.364 126.757 121.223 0.283 0.000 2.259 105 L HA 0.314 4.654 4.340 0.000 0.000 0.288 105 L C -0.696 176.447 176.870 0.456 0.000 1.051 105 L CA -0.025 55.000 54.840 0.308 0.000 0.824 105 L CB 0.907 43.109 42.059 0.239 0.000 1.206 105 L HN 0.748 nan 8.230 nan 0.000 0.429 106 E N 4.248 124.680 120.200 0.387 0.000 2.232 106 E HA 0.567 4.917 4.350 0.000 0.000 0.264 106 E C -0.781 175.893 176.600 0.124 0.000 0.973 106 E CA -0.870 55.710 56.400 0.300 0.000 0.849 106 E CB 1.555 31.433 29.700 0.297 0.000 1.198 106 E HN 0.513 nan 8.360 nan 0.000 0.407 107 I N 1.444 121.827 120.570 -0.312 0.000 2.441 107 I HA 0.105 4.275 4.170 0.000 0.000 0.287 107 I C 0.183 176.158 176.117 -0.237 0.000 1.049 107 I CA -0.729 60.206 61.300 -0.609 0.000 1.381 107 I CB 0.721 38.226 38.000 -0.824 0.000 1.409 107 I HN 0.493 nan 8.210 nan 0.000 0.523 108 K N 5.523 125.826 120.400 -0.161 0.000 2.278 108 K HA 0.300 4.620 4.320 0.000 0.000 0.289 108 K C 0.036 176.415 176.600 -0.369 0.000 1.080 108 K CA -0.019 56.203 56.287 -0.107 0.000 0.934 108 K CB 0.198 32.698 32.500 -0.001 0.000 1.093 108 K HN 0.706 nan 8.250 nan 0.000 0.459 109 G N 1.926 110.164 108.800 -0.937 0.000 2.568 109 G HA2 0.301 4.261 3.960 0.000 0.000 0.293 109 G HA3 0.301 4.261 3.960 0.000 0.000 0.293 109 G C -0.836 173.695 174.900 -0.614 0.000 1.347 109 G CA -0.709 43.816 45.100 -0.959 0.000 1.039 109 G HN 0.541 nan 8.290 nan 0.000 0.523 110 T N 0.343 114.705 114.554 -0.321 0.000 2.845 110 T HA 0.341 4.692 4.350 0.000 0.000 0.288 110 T C 0.401 175.195 174.700 0.157 0.000 0.980 110 T CA -0.303 61.769 62.100 -0.046 0.000 1.071 110 T CB 1.590 70.443 68.868 -0.026 0.000 0.941 110 T HN 0.283 nan 8.240 nan 0.000 0.487 111 V N 2.918 122.983 119.914 0.252 0.000 2.540 111 V HA 0.408 4.528 4.120 0.000 0.000 0.297 111 V C 0.505 176.757 176.094 0.263 0.000 1.024 111 V CA 0.077 62.581 62.300 0.340 0.000 1.105 111 V CB -0.207 31.755 31.823 0.231 0.000 0.938 111 V HN 1.084 nan 8.190 nan 0.000 0.482 112 A N 4.966 127.979 122.820 0.323 0.000 2.437 112 A HA 0.829 5.149 4.320 0.000 0.000 0.293 112 A C -0.107 177.559 177.584 0.136 0.000 1.038 112 A CA -0.144 52.013 52.037 0.200 0.000 0.708 112 A CB 1.339 20.432 19.000 0.156 0.000 1.251 112 A HN 1.313 nan 8.150 nan 0.000 0.409 113 A N 3.843 126.701 122.820 0.064 0.000 2.425 113 A HA 0.688 5.009 4.320 0.000 0.000 0.242 113 A C -2.158 175.366 177.584 -0.100 0.000 1.077 113 A CA -1.002 50.985 52.037 -0.083 0.000 0.781 113 A CB -0.327 18.669 19.000 -0.006 0.000 1.020 113 A HN 0.605 nan 8.150 nan 0.000 0.494 114 P HA 0.248 nan 4.420 nan 0.000 0.281 114 P C -0.666 176.607 177.300 -0.044 0.000 1.249 114 P CA -0.323 62.750 63.100 -0.044 0.000 0.810 114 P CB 1.170 32.735 31.700 -0.224 0.000 1.008 115 S N 0.744 116.467 115.700 0.037 0.000 2.452 115 S HA 0.310 4.780 4.470 0.000 0.000 0.284 115 S C 0.210 174.743 174.600 -0.111 0.000 1.171 115 S CA -0.544 57.614 58.200 -0.069 0.000 1.064 115 S CB 0.345 63.574 63.200 0.048 0.000 0.967 115 S HN 0.188 nan 8.310 nan 0.000 0.484 116 V N 4.671 124.394 119.914 -0.319 0.000 2.472 116 V HA 0.599 4.719 4.120 0.000 0.000 0.290 116 V C -0.756 175.033 176.094 -0.507 0.000 1.037 116 V CA -0.500 61.653 62.300 -0.246 0.000 0.908 116 V CB 0.678 32.382 31.823 -0.198 0.000 0.985 116 V HN 0.741 nan 8.190 nan 0.000 0.454 117 F N 3.876 123.766 119.950 -0.100 0.000 2.588 117 F HA 0.669 5.196 4.527 0.000 0.000 0.310 117 F C -0.289 175.319 175.800 -0.319 0.000 1.082 117 F CA -0.654 57.200 58.000 -0.243 0.000 0.929 117 F CB 1.965 40.783 39.000 -0.304 0.000 1.254 117 F HN 0.311 nan 8.300 nan 0.000 0.455 118 I N 2.527 122.949 120.570 -0.246 0.000 2.498 118 I HA 0.568 4.738 4.170 0.000 0.000 0.290 118 I C -1.788 174.098 176.117 -0.385 0.000 1.032 118 I CA -0.653 60.569 61.300 -0.130 0.000 1.073 118 I CB 1.232 39.310 38.000 0.130 0.000 1.251 118 I HN 0.436 nan 8.210 nan 0.000 0.426 119 F N 7.656 127.677 119.950 0.118 0.000 2.449 119 F HA 0.576 5.103 4.527 0.000 0.000 0.342 119 F C -2.304 173.405 175.800 -0.152 0.000 1.127 119 F CA -2.293 55.685 58.000 -0.036 0.000 0.975 119 F CB 1.211 40.210 39.000 -0.002 0.000 1.146 119 F HN 0.251 nan 8.300 nan 0.000 0.444 120 P HA 0.191 nan 4.420 nan 0.000 0.276 120 P C -2.489 174.699 177.300 -0.187 0.000 1.252 120 P CA -1.204 61.599 63.100 -0.495 0.000 0.802 120 P CB 0.102 31.290 31.700 -0.854 0.000 1.035 121 P HA 0.024 nan 4.420 nan 0.000 0.271 121 P C -0.317 176.888 177.300 -0.160 0.000 1.216 121 P CA 0.079 63.037 63.100 -0.237 0.000 0.776 121 P CB 0.365 31.787 31.700 -0.465 0.000 0.881 122 S N 1.287 116.917 115.700 -0.118 0.000 2.585 122 S HA 0.085 4.555 4.470 0.000 0.000 0.273 122 S C 0.905 175.465 174.600 -0.067 0.000 1.339 122 S CA -0.410 57.744 58.200 -0.077 0.000 1.028 122 S CB 0.417 63.576 63.200 -0.068 0.000 0.906 122 S HN 0.371 nan 8.310 nan 0.000 0.528 123 D N 0.880 121.258 120.400 -0.037 0.000 2.178 123 D HA -0.130 4.510 4.640 0.000 0.000 0.201 123 D C 1.682 177.966 176.300 -0.026 0.000 0.980 123 D CA 1.375 55.363 54.000 -0.019 0.000 0.842 123 D CB -0.238 40.560 40.800 -0.003 0.000 0.948 123 D HN 0.884 nan 8.370 nan 0.000 0.472 124 E N 0.748 120.929 120.200 -0.033 0.000 2.051 124 E HA -0.234 4.116 4.350 0.000 0.000 0.192 124 E C 2.060 178.635 176.600 -0.041 0.000 0.991 124 E CA 0.993 57.374 56.400 -0.033 0.000 0.799 124 E CB 0.064 29.744 29.700 -0.035 0.000 0.748 124 E HN 0.243 nan 8.360 nan 0.000 0.449 125 Q N 0.336 120.101 119.800 -0.058 0.000 2.079 125 Q HA -0.152 4.188 4.340 0.000 0.000 0.200 125 Q C 2.407 178.366 176.000 -0.068 0.000 0.974 125 Q CA 1.149 56.911 55.803 -0.070 0.000 0.840 125 Q CB -0.086 28.595 28.738 -0.096 0.000 0.898 125 Q HN 0.365 nan 8.270 nan 0.000 0.430 126 L N 0.602 121.781 121.223 -0.074 0.000 2.081 126 L HA -0.233 4.107 4.340 0.000 0.000 0.212 126 L C 2.322 179.180 176.870 -0.020 0.000 1.080 126 L CA 1.241 56.050 54.840 -0.052 0.000 0.754 126 L CB -0.307 41.736 42.059 -0.025 0.000 0.893 126 L HN 0.128 nan 8.230 nan 0.000 0.433 127 K N -0.008 120.381 120.400 -0.018 0.000 2.280 127 K HA -0.113 4.207 4.320 0.000 0.000 0.202 127 K C 2.189 178.782 176.600 -0.012 0.000 1.047 127 K CA 1.335 57.617 56.287 -0.009 0.000 0.942 127 K CB -0.306 32.188 32.500 -0.010 0.000 0.739 127 K HN 0.392 nan 8.250 nan 0.000 0.457 128 S N -1.571 114.117 115.700 -0.021 0.000 2.562 128 S HA 0.114 4.584 4.470 0.000 0.000 0.221 128 S C 1.459 176.049 174.600 -0.017 0.000 0.975 128 S CA 0.493 58.680 58.200 -0.020 0.000 0.918 128 S CB 0.109 63.292 63.200 -0.029 0.000 0.772 128 S HN 0.368 nan 8.310 nan 0.000 0.531 129 G N -0.137 108.655 108.800 -0.014 0.000 2.175 129 G HA2 -0.185 3.775 3.960 0.000 0.000 0.244 129 G HA3 -0.185 3.775 3.960 0.000 0.000 0.244 129 G C 0.111 175.003 174.900 -0.013 0.000 0.982 129 G CA 0.177 45.274 45.100 -0.005 0.000 0.641 129 G HN 0.679 nan 8.290 nan 0.000 0.527 130 T N 0.245 114.777 114.554 -0.038 0.000 2.887 130 T HA 0.786 5.136 4.350 0.000 0.000 0.288 130 T C -0.168 174.460 174.700 -0.119 0.000 1.021 130 T CA 0.357 62.422 62.100 -0.058 0.000 1.000 130 T CB 2.040 70.874 68.868 -0.055 0.000 1.034 130 T HN 1.475 nan 8.240 nan 0.000 0.467 131 A N 1.824 124.547 122.820 -0.162 0.000 2.332 131 A HA 0.714 5.035 4.320 0.000 0.000 0.300 131 A C -0.343 177.072 177.584 -0.281 0.000 1.153 131 A CA -0.692 51.144 52.037 -0.335 0.000 0.764 131 A CB 0.994 19.624 19.000 -0.616 0.000 1.174 131 A HN 0.645 nan 8.150 nan 0.000 0.467 132 S N 1.201 116.747 115.700 -0.258 0.000 2.456 132 S HA 0.559 5.029 4.470 0.000 0.000 0.316 132 S C -0.320 174.175 174.600 -0.175 0.000 1.089 132 S CA -0.498 57.588 58.200 -0.189 0.000 1.101 132 S CB 1.387 64.515 63.200 -0.120 0.000 0.995 132 S HN 0.621 nan 8.310 nan 0.000 0.468 133 V N 3.863 123.670 119.914 -0.180 0.000 2.398 133 V HA 0.501 4.621 4.120 0.000 0.000 0.286 133 V C -0.204 175.971 176.094 0.134 0.000 1.026 133 V CA -0.697 61.587 62.300 -0.027 0.000 0.868 133 V CB 1.332 33.113 31.823 -0.070 0.000 0.982 133 V HN 0.650 nan 8.190 nan 0.000 0.443 134 V N 3.733 123.870 119.914 0.372 0.000 2.513 134 V HA 0.456 4.576 4.120 0.000 0.000 0.299 134 V C -0.191 176.290 176.094 0.645 0.000 1.035 134 V CA -0.480 62.118 62.300 0.498 0.000 0.889 134 V CB 1.841 33.870 31.823 0.343 0.000 0.988 134 V HN 1.017 nan 8.190 nan 0.000 0.440 135 c N 6.829 125.778 118.600 0.581 0.000 2.340 135 c HA 0.783 5.354 4.570 0.000 0.000 0.323 135 c C -0.613 173.643 174.090 0.277 0.000 1.260 135 c CA -0.610 55.898 56.329 0.299 0.000 1.464 135 c CB 0.324 42.786 42.510 -0.079 0.000 2.156 135 c HN 0.868 nan 8.230 nan 0.000 0.476 136 L N 6.818 128.224 121.223 0.305 0.000 2.307 136 L HA 0.795 5.136 4.340 0.000 0.000 0.284 136 L C -1.313 175.724 176.870 0.278 0.000 1.023 136 L CA -0.092 54.942 54.840 0.323 0.000 0.810 136 L CB 1.311 43.626 42.059 0.427 0.000 1.231 136 L HN 0.582 nan 8.230 nan 0.000 0.423 137 L N 5.180 126.543 121.223 0.233 0.000 2.294 137 L HA 0.518 4.858 4.340 0.000 0.000 0.283 137 L C -0.406 176.693 176.870 0.382 0.000 1.015 137 L CA -0.055 54.895 54.840 0.183 0.000 0.831 137 L CB 1.047 43.080 42.059 -0.043 0.000 1.217 137 L HN 0.678 nan 8.230 nan 0.000 0.420 138 N N 2.246 121.169 118.700 0.372 0.000 2.405 138 N HA 0.362 5.102 4.740 0.000 0.000 0.299 138 N C -0.470 175.226 175.510 0.310 0.000 1.075 138 N CA -0.375 52.879 53.050 0.341 0.000 0.884 138 N CB 0.851 39.531 38.487 0.322 0.000 1.194 138 N HN 0.526 nan 8.380 nan 0.000 0.491 139 N N 1.409 120.221 118.700 0.186 0.000 2.650 139 N HA -0.240 4.500 4.740 0.000 0.000 0.272 139 N C -1.360 174.239 175.510 0.147 0.000 1.058 139 N CA 0.519 53.622 53.050 0.088 0.000 0.765 139 N CB -1.252 37.282 38.487 0.079 0.000 0.902 139 N HN 0.394 nan 8.380 nan 0.000 0.551 140 F N -0.835 119.161 119.950 0.077 0.000 2.631 140 F HA 0.850 5.377 4.527 0.000 0.000 0.328 140 F C -0.592 175.355 175.800 0.245 0.000 1.067 140 F CA -1.343 56.670 58.000 0.022 0.000 0.969 140 F CB 1.240 40.092 39.000 -0.247 0.000 1.332 140 F HN 0.030 nan 8.300 nan 0.000 0.490 141 Y N 1.551 122.071 120.300 0.367 0.000 2.474 141 Y HA 0.463 5.013 4.550 0.000 0.000 0.326 141 Y C -3.006 173.198 175.900 0.506 0.000 1.160 141 Y CA -2.158 56.176 58.100 0.390 0.000 1.056 141 Y CB 2.219 40.794 38.460 0.193 0.000 1.330 141 Y HN 0.561 nan 8.280 nan 0.000 0.447 142 P HA 0.114 nan 4.420 nan 0.000 0.275 142 P C 0.144 177.354 177.300 -0.149 0.000 1.270 142 P CA 0.022 62.567 63.100 -0.924 0.000 0.791 142 P CB 1.032 32.346 31.700 -0.642 0.000 1.089 143 R N -0.151 120.115 120.500 -0.390 0.000 2.120 143 R HA -0.121 4.219 4.340 0.000 0.000 0.234 143 R C 0.158 176.489 176.300 0.051 0.000 1.123 143 R CA 1.154 57.004 56.100 -0.416 0.000 0.975 143 R CB -0.259 29.441 30.300 -1.000 0.000 0.866 143 R HN 0.477 nan 8.270 nan 0.000 0.446 144 E N 0.132 120.313 120.200 -0.032 0.000 2.376 144 E HA 0.312 4.662 4.350 0.000 0.000 0.266 144 E C -0.954 175.666 176.600 0.033 0.000 1.009 144 E CA 0.540 56.930 56.400 -0.017 0.000 0.902 144 E CB 1.521 31.166 29.700 -0.092 0.000 0.972 144 E HN 0.402 nan 8.360 nan 0.000 0.439 145 A N 2.828 125.651 122.820 0.005 0.000 2.605 145 A HA 0.622 4.942 4.320 0.000 0.000 0.294 145 A C -1.470 176.074 177.584 -0.068 0.000 1.062 145 A CA -1.133 50.870 52.037 -0.057 0.000 0.682 145 A CB 1.259 20.114 19.000 -0.242 0.000 1.278 145 A HN 0.473 nan 8.150 nan 0.000 0.410 146 K N 0.290 120.640 120.400 -0.083 0.000 2.397 146 K HA 0.738 5.058 4.320 0.000 0.000 0.253 146 K C -1.573 174.970 176.600 -0.095 0.000 0.932 146 K CA -0.455 55.792 56.287 -0.066 0.000 0.795 146 K CB 1.838 34.307 32.500 -0.052 0.000 1.159 146 K HN 0.533 nan 8.250 nan 0.000 0.424 147 V N 3.555 123.417 119.914 -0.087 0.000 2.459 147 V HA 0.423 4.543 4.120 0.000 0.000 0.295 147 V C -0.711 175.305 176.094 -0.130 0.000 1.029 147 V CA -0.661 61.546 62.300 -0.155 0.000 0.874 147 V CB 1.473 33.194 31.823 -0.169 0.000 0.985 147 V HN 0.767 nan 8.190 nan 0.000 0.438 148 Q N 3.172 122.861 119.800 -0.185 0.000 2.320 148 Q HA 0.327 4.667 4.340 0.000 0.000 0.268 148 Q C -1.401 174.528 176.000 -0.119 0.000 1.023 148 Q CA -0.331 55.419 55.803 -0.088 0.000 0.744 148 Q CB 1.868 30.573 28.738 -0.056 0.000 1.246 148 Q HN 0.757 nan 8.270 nan 0.000 0.462 149 W N 3.165 124.474 121.300 0.015 0.000 2.272 149 W HA 0.299 4.960 4.660 0.000 0.000 0.318 149 W C 0.474 176.985 176.519 -0.013 0.000 1.255 149 W CA -0.155 57.206 57.345 0.026 0.000 1.200 149 W CB 0.904 30.398 29.460 0.057 0.000 1.170 149 W HN 0.156 nan 8.180 nan 0.000 0.549 150 K N 2.691 123.223 120.400 0.220 0.000 2.507 150 K HA 0.515 4.836 4.320 0.000 0.000 0.252 150 K C -1.432 175.145 176.600 -0.038 0.000 0.943 150 K CA -0.948 55.370 56.287 0.051 0.000 0.808 150 K CB 2.276 34.766 32.500 -0.015 0.000 1.142 150 K HN 0.114 nan 8.250 nan 0.000 0.426 151 V N 3.344 123.150 119.914 -0.180 0.000 2.350 151 V HA 0.117 4.237 4.120 0.000 0.000 0.285 151 V C -0.251 175.592 176.094 -0.418 0.000 1.014 151 V CA -0.659 61.358 62.300 -0.472 0.000 0.831 151 V CB 1.144 32.601 31.823 -0.611 0.000 1.000 151 V HN 0.872 nan 8.190 nan 0.000 0.433 152 D N 4.716 124.900 120.400 -0.360 0.000 2.689 152 D HA -0.203 4.437 4.640 0.000 0.000 0.237 152 D C 0.991 177.198 176.300 -0.154 0.000 1.148 152 D CA 1.110 54.979 54.000 -0.218 0.000 0.656 152 D CB -0.722 39.978 40.800 -0.166 0.000 1.050 152 D HN 0.878 nan 8.370 nan 0.000 0.426 153 N N -3.063 115.554 118.700 -0.138 0.000 2.900 153 N HA -0.237 4.503 4.740 0.000 0.000 0.240 153 N C 0.232 175.693 175.510 -0.082 0.000 0.953 153 N CA 1.423 54.418 53.050 -0.092 0.000 0.950 153 N CB -1.209 37.236 38.487 -0.070 0.000 1.102 153 N HN 0.583 nan 8.380 nan 0.000 0.593 154 A N 1.249 124.003 122.820 -0.111 0.000 2.302 154 A HA 0.530 4.851 4.320 0.000 0.000 0.295 154 A C 0.728 178.278 177.584 -0.057 0.000 1.235 154 A CA -0.361 51.623 52.037 -0.089 0.000 0.876 154 A CB 0.262 19.186 19.000 -0.126 0.000 1.133 154 A HN 0.256 nan 8.150 nan 0.000 0.533 155 L N 3.251 124.459 121.223 -0.024 0.000 2.534 155 L HA 0.061 4.401 4.340 0.000 0.000 0.271 155 L C 0.315 177.201 176.870 0.027 0.000 1.178 155 L CA -0.172 54.674 54.840 0.010 0.000 0.907 155 L CB 0.188 42.252 42.059 0.009 0.000 1.164 155 L HN 0.643 nan 8.230 nan 0.000 0.482 156 Q N 2.605 122.451 119.800 0.078 0.000 2.235 156 Q HA 0.451 4.792 4.340 0.000 0.000 0.250 156 Q C -0.390 175.666 176.000 0.094 0.000 0.909 156 Q CA -0.153 55.700 55.803 0.083 0.000 0.910 156 Q CB 2.050 30.863 28.738 0.125 0.000 1.223 156 Q HN 0.604 nan 8.270 nan 0.000 0.432 157 S N -0.370 115.367 115.700 0.061 0.000 2.603 157 S HA 0.553 5.023 4.470 0.000 0.000 0.274 157 S C 0.339 174.965 174.600 0.042 0.000 1.168 157 S CA 0.437 58.672 58.200 0.059 0.000 0.963 157 S CB 0.812 64.038 63.200 0.044 0.000 1.078 157 S HN 0.874 nan 8.310 nan 0.000 0.477 158 G N 4.141 112.968 108.800 0.046 0.000 2.199 158 G HA2 -0.262 3.698 3.960 0.000 0.000 0.254 158 G HA3 -0.262 3.698 3.960 0.000 0.000 0.254 158 G C 0.161 175.073 174.900 0.020 0.000 0.982 158 G CA 0.539 45.659 45.100 0.032 0.000 0.632 158 G HN 1.236 nan 8.290 nan 0.000 0.529 159 N N 0.331 119.037 118.700 0.010 0.000 2.328 159 N HA 0.435 5.175 4.740 0.000 0.000 0.247 159 N C 0.147 175.620 175.510 -0.062 0.000 1.165 159 N CA 0.552 53.589 53.050 -0.021 0.000 0.873 159 N CB 0.399 38.870 38.487 -0.027 0.000 1.125 159 N HN 1.012 nan 8.380 nan 0.000 0.513 160 S N -0.594 115.095 115.700 -0.020 0.000 2.564 160 S HA 0.585 5.055 4.470 0.000 0.000 0.274 160 S C -1.315 173.320 174.600 0.059 0.000 1.124 160 S CA -0.891 57.298 58.200 -0.019 0.000 0.869 160 S CB 2.214 65.422 63.200 0.014 0.000 1.105 160 S HN 0.298 nan 8.310 nan 0.000 0.472 161 Q N 0.892 120.737 119.800 0.075 0.000 2.372 161 Q HA 0.664 5.004 4.340 0.000 0.000 0.273 161 Q C -1.354 174.722 176.000 0.126 0.000 1.078 161 Q CA -0.841 55.014 55.803 0.087 0.000 0.806 161 Q CB 2.328 31.098 28.738 0.053 0.000 1.332 161 Q HN 0.896 nan 8.270 nan 0.000 0.435 162 E N 0.605 120.877 120.200 0.120 0.000 2.369 162 E HA 0.739 5.089 4.350 0.000 0.000 0.270 162 E C -1.225 175.439 176.600 0.107 0.000 0.909 162 E CA -0.918 55.562 56.400 0.134 0.000 0.775 162 E CB 2.195 31.982 29.700 0.146 0.000 1.270 162 E HN 0.724 nan 8.360 nan 0.000 0.445 163 S N 0.201 115.970 115.700 0.114 0.000 2.556 163 S HA 0.629 5.099 4.470 0.000 0.000 0.271 163 S C -1.008 173.666 174.600 0.123 0.000 1.135 163 S CA -0.807 57.453 58.200 0.100 0.000 0.858 163 S CB 1.607 64.856 63.200 0.082 0.000 1.114 163 S HN 0.389 nan 8.310 nan 0.000 0.468 164 V N 2.253 122.237 119.914 0.117 0.000 2.604 164 V HA 0.662 4.782 4.120 0.000 0.000 0.305 164 V C 0.760 176.935 176.094 0.135 0.000 1.043 164 V CA -0.509 61.877 62.300 0.143 0.000 0.888 164 V CB 1.882 33.781 31.823 0.126 0.000 0.995 164 V HN 1.183 nan 8.190 nan 0.000 0.429 165 T N 0.733 115.372 114.554 0.143 0.000 2.766 165 T HA 0.385 4.735 4.350 0.000 0.000 0.295 165 T C 0.012 174.805 174.700 0.155 0.000 1.024 165 T CA -0.410 61.758 62.100 0.113 0.000 1.018 165 T CB 0.992 69.902 68.868 0.070 0.000 1.002 165 T HN 0.615 nan 8.240 nan 0.000 0.532 166 E N 0.312 120.569 120.200 0.094 0.000 2.390 166 E HA 0.129 4.479 4.350 0.000 0.000 0.261 166 E C 0.113 176.697 176.600 -0.026 0.000 1.076 166 E CA -0.217 56.238 56.400 0.092 0.000 0.905 166 E CB 0.605 30.336 29.700 0.051 0.000 0.984 166 E HN 0.667 nan 8.360 nan 0.000 0.427 167 Q N 2.269 121.985 119.800 -0.141 0.000 2.315 167 Q HA -0.093 4.247 4.340 0.000 0.000 0.289 167 Q C -0.463 175.339 176.000 -0.330 0.000 1.044 167 Q CA 0.152 55.589 55.803 -0.610 0.000 0.920 167 Q CB 0.528 28.879 28.738 -0.645 0.000 1.214 167 Q HN 0.517 nan 8.270 nan 0.000 0.392 168 D N 2.365 122.555 120.400 -0.350 0.000 2.343 168 D HA 0.007 4.647 4.640 0.000 0.000 0.255 168 D C 0.049 176.233 176.300 -0.193 0.000 1.187 168 D CA 0.054 53.931 54.000 -0.205 0.000 0.875 168 D CB 1.068 41.762 40.800 -0.176 0.000 1.136 168 D HN 0.613 nan 8.370 nan 0.000 0.469 169 S N 3.577 119.200 115.700 -0.128 0.000 2.399 169 S HA -0.141 4.330 4.470 0.000 0.000 0.231 169 S C 1.666 176.199 174.600 -0.112 0.000 1.022 169 S CA 0.937 59.070 58.200 -0.111 0.000 0.983 169 S CB 0.229 63.403 63.200 -0.043 0.000 0.803 169 S HN 0.552 nan 8.310 nan 0.000 0.480 170 K N 1.115 121.458 120.400 -0.096 0.000 2.044 170 K HA -0.072 4.248 4.320 0.000 0.000 0.204 170 K C 1.246 177.785 176.600 -0.102 0.000 1.049 170 K CA 1.537 57.776 56.287 -0.081 0.000 0.945 170 K CB -0.158 32.307 32.500 -0.058 0.000 0.724 170 K HN 0.450 nan 8.250 nan 0.000 0.440 171 D N -1.477 118.850 120.400 -0.121 0.000 2.433 171 D HA 0.094 4.734 4.640 0.000 0.000 0.211 171 D C -0.029 176.159 176.300 -0.187 0.000 1.114 171 D CA -0.109 53.815 54.000 -0.127 0.000 0.837 171 D CB 0.703 41.450 40.800 -0.088 0.000 0.984 171 D HN -0.095 nan 8.370 nan 0.000 0.505 172 S N -1.135 114.420 115.700 -0.241 0.000 3.127 172 S HA -0.214 4.256 4.470 0.000 0.000 0.281 172 S C 0.727 175.136 174.600 -0.319 0.000 1.293 172 S CA 1.241 59.242 58.200 -0.330 0.000 1.156 172 S CB -2.595 60.365 63.200 -0.400 0.000 1.389 172 S HN 0.854 nan 8.310 nan 0.000 0.672 173 T N -1.166 113.233 114.554 -0.258 0.000 2.862 173 T HA 0.721 5.071 4.350 0.000 0.000 0.276 173 T C -0.264 174.166 174.700 -0.450 0.000 0.974 173 T CA -0.437 61.543 62.100 -0.199 0.000 0.966 173 T CB 0.938 69.748 68.868 -0.098 0.000 1.072 173 T HN 0.199 nan 8.240 nan 0.000 0.538 174 Y N -1.065 119.011 120.300 -0.374 0.000 2.602 174 Y HA 0.659 5.209 4.550 0.000 0.000 0.342 174 Y C 0.336 175.835 175.900 -0.667 0.000 1.029 174 Y CA -0.903 56.890 58.100 -0.513 0.000 1.080 174 Y CB 2.740 40.792 38.460 -0.679 0.000 1.284 174 Y HN 0.785 nan 8.280 nan 0.000 0.485 175 S N 1.546 117.174 115.700 -0.119 0.000 2.569 175 S HA 0.735 5.205 4.470 0.000 0.000 0.280 175 S C -1.830 172.944 174.600 0.289 0.000 1.111 175 S CA -0.735 57.543 58.200 0.130 0.000 0.887 175 S CB 1.844 65.118 63.200 0.122 0.000 1.095 175 S HN 0.564 nan 8.310 nan 0.000 0.476 176 L N 2.283 123.775 121.223 0.449 0.000 2.445 176 L HA 0.818 5.158 4.340 0.000 0.000 0.262 176 L C -1.113 175.907 176.870 0.249 0.000 0.974 176 L CA -0.273 54.770 54.840 0.337 0.000 0.822 176 L CB 2.037 44.332 42.059 0.393 0.000 1.339 176 L HN 0.788 nan 8.230 nan 0.000 0.409 177 S N 1.707 117.528 115.700 0.202 0.000 2.521 177 S HA 0.694 5.164 4.470 0.000 0.000 0.295 177 S C -0.873 173.854 174.600 0.212 0.000 1.098 177 S CA -0.613 57.709 58.200 0.204 0.000 0.999 177 S CB 1.799 65.100 63.200 0.170 0.000 1.034 177 S HN 0.633 nan 8.310 nan 0.000 0.483 178 S N 1.870 117.737 115.700 0.278 0.000 2.519 178 S HA 0.701 5.171 4.470 0.000 0.000 0.309 178 S C -0.877 174.016 174.600 0.489 0.000 1.100 178 S CA -0.407 58.017 58.200 0.373 0.000 1.059 178 S CB 1.097 64.554 63.200 0.427 0.000 1.008 178 S HN 0.806 nan 8.310 nan 0.000 0.478 179 T N 5.214 119.947 114.554 0.298 0.000 2.786 179 T HA 0.443 4.793 4.350 0.000 0.000 0.283 179 T C -0.812 173.810 174.700 -0.129 0.000 0.992 179 T CA -0.420 61.752 62.100 0.121 0.000 0.954 179 T CB 1.012 69.912 68.868 0.054 0.000 0.934 179 T HN 0.553 nan 8.240 nan 0.000 0.440 180 L N 4.017 124.930 121.223 -0.516 0.000 2.264 180 L HA 0.586 4.926 4.340 0.000 0.000 0.289 180 L C -0.269 176.376 176.870 -0.375 0.000 1.044 180 L CA 0.222 54.615 54.840 -0.745 0.000 0.807 180 L CB 1.014 42.151 42.059 -1.537 0.000 1.192 180 L HN 0.575 nan 8.230 nan 0.000 0.425 181 T N 6.696 121.116 114.554 -0.225 0.000 2.770 181 T HA 0.670 5.020 4.350 0.000 0.000 0.283 181 T C -0.400 174.254 174.700 -0.076 0.000 0.988 181 T CA -0.295 61.724 62.100 -0.134 0.000 0.957 181 T CB 0.730 69.545 68.868 -0.088 0.000 0.930 181 T HN 0.459 nan 8.240 nan 0.000 0.443 182 L N 2.024 123.218 121.223 -0.047 0.000 2.350 182 L HA 0.607 4.947 4.340 0.000 0.000 0.260 182 L C 0.606 177.496 176.870 0.033 0.000 1.015 182 L CA -1.199 53.663 54.840 0.037 0.000 0.821 182 L CB 2.281 44.431 42.059 0.153 0.000 1.370 182 L HN 0.684 nan 8.230 nan 0.000 0.416 183 S N -0.277 115.461 115.700 0.062 0.000 2.593 183 S HA 0.122 4.592 4.470 0.000 0.000 0.269 183 S C 0.819 175.474 174.600 0.091 0.000 1.334 183 S CA -0.448 57.783 58.200 0.051 0.000 1.015 183 S CB 1.282 64.512 63.200 0.049 0.000 0.912 183 S HN 0.769 nan 8.310 nan 0.000 0.541 184 K N 1.021 121.461 120.400 0.067 0.000 2.063 184 K HA -0.156 4.165 4.320 0.000 0.000 0.208 184 K C 2.225 178.914 176.600 0.149 0.000 1.048 184 K CA 1.349 57.702 56.287 0.111 0.000 0.928 184 K CB -0.905 31.634 32.500 0.064 0.000 0.713 184 K HN 0.774 nan 8.250 nan 0.000 0.442 185 A N 1.703 124.577 122.820 0.090 0.000 1.851 185 A HA -0.239 4.081 4.320 0.000 0.000 0.216 185 A C 1.682 179.303 177.584 0.063 0.000 1.195 185 A CA 2.333 54.407 52.037 0.062 0.000 0.622 185 A CB -0.893 18.130 19.000 0.037 0.000 0.831 185 A HN 0.472 nan 8.150 nan 0.000 0.444 186 D N -2.132 118.323 120.400 0.092 0.000 2.117 186 D HA -0.143 4.497 4.640 0.000 0.000 0.197 186 D C 1.702 178.112 176.300 0.184 0.000 0.987 186 D CA 1.513 55.576 54.000 0.105 0.000 0.829 186 D CB -0.356 40.536 40.800 0.153 0.000 0.961 186 D HN 0.588 nan 8.370 nan 0.000 0.460 187 Y N 1.816 122.199 120.300 0.139 0.000 2.165 187 Y HA -0.201 4.350 4.550 0.000 0.000 0.286 187 Y C 1.511 177.537 175.900 0.209 0.000 1.155 187 Y CA 1.547 59.778 58.100 0.218 0.000 1.164 187 Y CB -0.134 38.368 38.460 0.071 0.000 0.978 187 Y HN 0.018 nan 8.280 nan 0.000 0.513 188 E N -0.233 119.969 120.200 0.003 0.000 2.511 188 E HA -0.088 4.262 4.350 0.000 0.000 0.196 188 E C 1.526 178.037 176.600 -0.150 0.000 1.066 188 E CA 0.352 56.689 56.400 -0.105 0.000 0.871 188 E CB -0.012 29.697 29.700 0.015 0.000 0.863 188 E HN 0.540 nan 8.360 nan 0.000 0.520 189 K N 0.189 120.446 120.400 -0.239 0.000 2.426 189 K HA 0.052 4.372 4.320 0.000 0.000 0.193 189 K C 0.401 176.620 176.600 -0.635 0.000 1.028 189 K CA 0.459 56.486 56.287 -0.433 0.000 1.047 189 K CB 0.310 32.476 32.500 -0.556 0.000 0.821 189 K HN 0.142 nan 8.250 nan 0.000 0.513 190 H N -0.726 118.293 119.070 -0.086 0.000 2.855 190 H HA 0.211 4.767 4.556 0.000 0.000 0.363 190 H C 0.326 175.562 175.328 -0.153 0.000 1.185 190 H CA -0.522 55.429 56.048 -0.162 0.000 1.174 190 H CB 2.197 31.779 29.762 -0.300 0.000 1.857 190 H HN -0.188 nan 8.280 nan 0.000 0.565 191 K N 0.372 120.735 120.400 -0.061 0.000 2.380 191 K HA 0.207 4.527 4.320 0.000 0.000 0.200 191 K C -0.410 176.126 176.600 -0.107 0.000 1.201 191 K CA 0.291 56.549 56.287 -0.049 0.000 0.916 191 K CB 0.883 33.361 32.500 -0.036 0.000 1.187 191 K HN 0.196 nan 8.250 nan 0.000 0.498 192 V N 2.859 122.626 119.914 -0.246 0.000 2.350 192 V HA 0.298 4.418 4.120 0.000 0.000 0.276 192 V C -1.244 174.555 176.094 -0.491 0.000 1.028 192 V CA -0.580 61.553 62.300 -0.278 0.000 0.860 192 V CB 0.620 32.334 31.823 -0.183 0.000 0.990 192 V HN 0.119 nan 8.190 nan 0.000 0.453 193 Y N 3.188 123.238 120.300 -0.417 0.000 2.328 193 Y HA 0.742 5.293 4.550 0.000 0.000 0.333 193 Y C 0.370 176.169 175.900 -0.168 0.000 0.958 193 Y CA -0.354 57.569 58.100 -0.296 0.000 1.167 193 Y CB 1.957 40.130 38.460 -0.478 0.000 1.151 193 Y HN 0.733 nan 8.280 nan 0.000 0.470 194 A N 1.784 124.672 122.820 0.113 0.000 2.423 194 A HA 0.721 5.041 4.320 0.000 0.000 0.304 194 A C -1.508 176.055 177.584 -0.036 0.000 1.104 194 A CA -0.723 51.341 52.037 0.046 0.000 0.757 194 A CB 1.322 20.303 19.000 -0.032 0.000 1.313 194 A HN 0.806 nan 8.150 nan 0.000 0.423 195 c N 1.516 119.991 118.600 -0.209 0.000 2.321 195 c HA 0.641 5.211 4.570 0.000 0.000 0.323 195 c C -0.196 173.708 174.090 -0.309 0.000 1.191 195 c CA -0.375 55.653 56.329 -0.502 0.000 1.455 195 c CB -0.604 41.531 42.510 -0.626 0.000 2.083 195 c HN 0.900 nan 8.230 nan 0.000 0.442 196 E N 4.678 124.714 120.200 -0.273 0.000 2.115 196 E HA 0.537 4.887 4.350 0.000 0.000 0.282 196 E C -1.113 175.373 176.600 -0.189 0.000 0.987 196 E CA -0.262 56.029 56.400 -0.182 0.000 0.797 196 E CB 1.063 30.689 29.700 -0.125 0.000 1.086 196 E HN 0.621 nan 8.360 nan 0.000 0.397 197 V N 4.466 124.279 119.914 -0.168 0.000 2.398 197 V HA 0.316 4.436 4.120 0.000 0.000 0.286 197 V C -0.123 175.903 176.094 -0.114 0.000 1.026 197 V CA -0.584 61.619 62.300 -0.161 0.000 0.868 197 V CB 1.836 33.548 31.823 -0.186 0.000 0.982 197 V HN 0.723 nan 8.190 nan 0.000 0.443 198 T N 4.861 119.357 114.554 -0.096 0.000 2.792 198 T HA 0.533 4.883 4.350 0.000 0.000 0.280 198 T C -0.831 173.854 174.700 -0.025 0.000 0.990 198 T CA -0.325 61.739 62.100 -0.059 0.000 0.960 198 T CB 0.562 69.393 68.868 -0.061 0.000 0.939 198 T HN 0.766 nan 8.240 nan 0.000 0.439 199 H N 2.254 121.252 119.070 -0.121 0.000 3.038 199 H HA 0.151 4.707 4.556 0.000 0.000 0.362 199 H C 0.596 175.887 175.328 -0.060 0.000 1.167 199 H CA -0.531 55.447 56.048 -0.116 0.000 1.197 199 H CB 2.034 31.693 29.762 -0.172 0.000 1.840 199 H HN 0.739 nan 8.280 nan 0.000 0.540 200 Q N 2.186 121.724 119.800 -0.436 0.000 2.515 200 Q HA 0.001 4.341 4.340 0.000 0.000 0.215 200 Q C 0.780 176.780 176.000 0.001 0.000 0.983 200 Q CA 1.562 57.245 55.803 -0.201 0.000 0.905 200 Q CB 0.033 28.628 28.738 -0.240 0.000 0.961 200 Q HN 0.650 nan 8.270 nan 0.000 0.503 201 G N 0.351 109.322 108.800 0.285 0.000 3.042 201 G HA2 0.287 4.247 3.960 0.000 0.000 0.212 201 G HA3 0.287 4.247 3.960 0.000 0.000 0.212 201 G C 0.166 175.164 174.900 0.164 0.000 1.166 201 G CA -0.277 45.005 45.100 0.303 0.000 0.767 201 G HN 0.168 nan 8.290 nan 0.000 0.546 207 T N 5.896 120.393 114.554 -0.095 0.000 2.881 207 T HA 0.662 5.012 4.350 0.000 0.000 0.290 207 T C -1.132 173.516 174.700 -0.087 0.000 1.000 207 T CA -0.614 61.428 62.100 -0.098 0.000 0.978 207 T CB 1.716 70.537 68.868 -0.078 0.000 0.997 207 T HN 0.653 nan 8.240 nan 0.000 0.443 208 K N 2.075 122.421 120.400 -0.091 0.000 2.345 208 K HA 0.798 5.118 4.320 0.000 0.000 0.255 208 K C -0.617 175.992 176.600 0.014 0.000 0.934 208 K CA -0.472 55.784 56.287 -0.052 0.000 0.801 208 K CB 1.435 33.885 32.500 -0.082 0.000 1.137 208 K HN 0.786 nan 8.250 nan 0.000 0.424 209 S N 1.377 117.119 115.700 0.071 0.000 2.656 209 S HA 0.853 5.323 4.470 0.000 0.000 0.273 209 S C -1.213 173.531 174.600 0.240 0.000 1.168 209 S CA -0.976 57.297 58.200 0.120 0.000 0.817 209 S CB 0.944 64.148 63.200 0.007 0.000 1.146 209 S HN 0.474 nan 8.310 nan 0.000 0.475 210 F N -1.240 118.788 119.950 0.129 0.000 2.686 210 F HA 0.693 5.220 4.527 0.000 0.000 0.311 210 F C -1.513 174.383 175.800 0.161 0.000 1.128 210 F CA -1.083 56.991 58.000 0.123 0.000 0.946 210 F CB 0.933 40.010 39.000 0.127 0.000 1.336 210 F HN 0.513 nan 8.300 nan 0.000 0.457 211 N N 2.336 121.184 118.700 0.247 0.000 2.419 211 N HA 0.306 5.047 4.740 0.000 0.000 0.277 211 N C -0.363 175.332 175.510 0.308 0.000 1.006 211 N CA -0.630 52.507 53.050 0.146 0.000 0.923 211 N CB 2.167 40.718 38.487 0.107 0.000 1.140 211 N HN 0.754 nan 8.380 nan 0.000 0.488 212 R N 0.000 120.646 120.500 0.243 0.000 2.786 212 R HA 0.000 4.340 4.340 0.000 0.000 0.208 212 R CA 0.000 56.272 56.100 0.286 0.000 0.921 212 R CB 0.000 30.337 30.300 0.061 0.000 0.687 212 R HN 0.000 nan 8.270 nan 0.000 0.535