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 2qr0_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQSVS SAVAWYQQKP GKAPKLLIYS DATA SEQUENCE ASSLYSGVPS RFSGSRSGTD FTLTISSLQP EDFATYYcQQ YSYYPFTFGQ DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.312 176.300 0.020 0.000 2.045 1 D CA 0.000 54.022 54.000 0.037 0.000 0.868 1 D CB 0.000 40.837 40.800 0.062 0.000 0.688 2 I N 1.688 122.267 120.570 0.014 0.000 2.352 2 I HA 0.246 4.415 4.170 -0.003 0.000 0.290 2 I C 0.197 176.316 176.117 0.003 0.000 1.036 2 I CA -0.060 61.244 61.300 0.006 0.000 1.336 2 I CB 1.022 39.018 38.000 -0.006 0.000 1.407 2 I HN 0.178 nan 8.210 nan 0.000 0.497 3 Q N 6.031 125.838 119.800 0.012 0.000 2.331 3 Q HA 0.481 4.820 4.340 -0.003 0.000 0.257 3 Q C -1.018 174.995 176.000 0.022 0.000 0.957 3 Q CA -0.369 55.444 55.803 0.017 0.000 0.923 3 Q CB 0.959 29.712 28.738 0.025 0.000 1.212 3 Q HN 0.388 nan 8.270 nan 0.000 0.443 4 M N 2.610 122.219 119.600 0.015 0.000 2.157 4 M HA 0.330 4.808 4.480 -0.003 0.000 0.354 4 M C -0.697 175.633 176.300 0.052 0.000 1.170 4 M CA -0.148 55.164 55.300 0.020 0.000 1.060 4 M CB 1.070 33.654 32.600 -0.026 0.000 1.615 4 M HN 0.451 nan 8.290 nan 0.000 0.460 5 T N 3.556 118.152 114.554 0.071 0.000 2.842 5 T HA 0.416 4.764 4.350 -0.003 0.000 0.308 5 T C 0.069 174.834 174.700 0.108 0.000 1.041 5 T CA -0.626 61.523 62.100 0.082 0.000 0.964 5 T CB 1.014 69.925 68.868 0.071 0.000 0.972 5 T HN 0.492 nan 8.240 nan 0.000 0.460 6 Q N 1.746 121.617 119.800 0.119 0.000 2.259 6 Q HA 0.593 4.932 4.340 -0.003 0.000 0.249 6 Q C -0.218 175.859 176.000 0.128 0.000 0.914 6 Q CA -0.455 55.441 55.803 0.155 0.000 0.904 6 Q CB 1.335 30.178 28.738 0.175 0.000 1.213 6 Q HN 0.625 nan 8.270 nan 0.000 0.428 7 S N 2.560 118.342 115.700 0.136 0.000 2.547 7 S HA 0.632 5.100 4.470 -0.003 0.000 0.281 7 S C -2.613 172.043 174.600 0.094 0.000 1.118 7 S CA -1.609 56.651 58.200 0.099 0.000 0.947 7 S CB 1.225 64.474 63.200 0.082 0.000 1.053 7 S HN 0.301 nan 8.310 nan 0.000 0.482 8 P HA 0.438 nan 4.420 nan 0.000 0.297 8 P C 0.267 177.609 177.300 0.070 0.000 1.303 8 P CA -0.454 62.684 63.100 0.063 0.000 0.753 8 P CB 0.459 32.189 31.700 0.050 0.000 1.281 9 S N -1.568 114.169 115.700 0.061 0.000 2.371 9 S HA 0.052 4.521 4.470 -0.003 0.000 0.219 9 S C 1.040 175.676 174.600 0.059 0.000 1.040 9 S CA 0.795 59.030 58.200 0.059 0.000 0.958 9 S CB -0.455 62.777 63.200 0.054 0.000 0.860 9 S HN 0.708 nan 8.310 nan 0.000 0.487 10 S N 0.451 116.189 115.700 0.063 0.000 2.751 10 S HA 0.832 5.300 4.470 -0.003 0.000 0.310 10 S C -1.239 173.406 174.600 0.075 0.000 1.128 10 S CA -0.738 57.508 58.200 0.075 0.000 0.931 10 S CB 1.871 65.118 63.200 0.079 0.000 1.177 10 S HN 0.337 nan 8.310 nan 0.000 0.530 11 L N 0.859 122.136 121.223 0.090 0.000 2.902 11 L HA 0.600 4.939 4.340 -0.003 0.000 0.261 11 L C -1.256 175.676 176.870 0.103 0.000 0.928 11 L CA 0.122 55.009 54.840 0.079 0.000 1.024 11 L CB 1.391 43.484 42.059 0.057 0.000 1.629 11 L HN 1.129 nan 8.230 nan 0.000 0.478 12 S N 3.466 119.222 115.700 0.093 0.000 2.500 12 S HA 1.060 5.529 4.470 -0.003 0.000 0.301 12 S C -0.524 174.118 174.600 0.071 0.000 1.092 12 S CA 0.073 58.338 58.200 0.108 0.000 1.030 12 S CB 1.915 65.198 63.200 0.139 0.000 1.031 12 S HN 1.734 nan 8.310 nan 0.000 0.483 13 A N 2.108 124.962 122.820 0.058 0.000 2.566 13 A HA 0.870 5.188 4.320 -0.003 0.000 0.292 13 A C -0.107 177.483 177.584 0.010 0.000 1.112 13 A CA -0.864 51.187 52.037 0.023 0.000 0.707 13 A CB 1.272 20.271 19.000 -0.002 0.000 1.302 13 A HN 0.844 nan 8.150 nan 0.000 0.409 14 S N -0.643 115.052 115.700 -0.009 0.000 2.655 14 S HA 0.442 4.911 4.470 -0.003 0.000 0.265 14 S C 0.190 174.768 174.600 -0.038 0.000 1.240 14 S CA -0.521 57.663 58.200 -0.028 0.000 0.986 14 S CB 1.025 64.209 63.200 -0.028 0.000 0.985 14 S HN 0.710 nan 8.310 nan 0.000 0.562 15 V N 1.826 121.710 119.914 -0.050 0.000 2.485 15 V HA 0.442 4.561 4.120 -0.003 0.000 0.287 15 V C 1.402 177.468 176.094 -0.046 0.000 1.022 15 V CA 1.129 63.400 62.300 -0.048 0.000 1.067 15 V CB -0.375 31.416 31.823 -0.053 0.000 0.967 15 V HN 1.256 nan 8.190 nan 0.000 0.479 16 G N 3.937 112.707 108.800 -0.051 0.000 2.213 16 G HA2 -0.194 3.765 3.960 -0.003 0.000 0.236 16 G HA3 -0.194 3.765 3.960 -0.003 0.000 0.236 16 G C -0.043 174.822 174.900 -0.060 0.000 0.991 16 G CA 0.033 45.100 45.100 -0.055 0.000 0.629 16 G HN 0.674 nan 8.290 nan 0.000 0.517 17 D N 0.044 120.411 120.400 -0.056 0.000 2.360 17 D HA 0.510 5.148 4.640 -0.003 0.000 0.242 17 D C 0.858 177.111 176.300 -0.077 0.000 1.184 17 D CA -0.065 53.902 54.000 -0.056 0.000 0.930 17 D CB 0.415 41.190 40.800 -0.043 0.000 1.161 17 D HN 0.324 nan 8.370 nan 0.000 0.447 18 R N 0.484 120.939 120.500 -0.075 0.000 2.265 18 R HA 0.485 4.823 4.340 -0.003 0.000 0.319 18 R C -1.294 174.948 176.300 -0.097 0.000 1.006 18 R CA -0.540 55.504 56.100 -0.094 0.000 0.880 18 R CB 0.657 30.909 30.300 -0.080 0.000 1.077 18 R HN 0.150 nan 8.270 nan 0.000 0.454 19 V N 3.342 123.177 119.914 -0.132 0.000 2.555 19 V HA 0.421 4.540 4.120 -0.003 0.000 0.302 19 V C -0.563 175.436 176.094 -0.157 0.000 1.038 19 V CA -0.549 61.671 62.300 -0.134 0.000 0.887 19 V CB 2.297 34.022 31.823 -0.162 0.000 0.991 19 V HN 0.863 nan 8.190 nan 0.000 0.434 20 T N 5.310 119.790 114.554 -0.125 0.000 2.906 20 T HA 0.640 4.988 4.350 -0.003 0.000 0.302 20 T C -0.559 174.078 174.700 -0.105 0.000 1.002 20 T CA -0.199 61.826 62.100 -0.125 0.000 0.988 20 T CB 0.982 69.801 68.868 -0.080 0.000 0.972 20 T HN 0.343 nan 8.240 nan 0.000 0.447 21 I N 3.704 124.180 120.570 -0.157 0.000 2.378 21 I HA 0.424 4.592 4.170 -0.003 0.000 0.291 21 I C 0.724 176.845 176.117 0.006 0.000 0.992 21 I CA -0.668 60.586 61.300 -0.077 0.000 1.154 21 I CB 1.788 39.714 38.000 -0.123 0.000 1.315 21 I HN 0.698 nan 8.210 nan 0.000 0.448 22 T N 2.228 116.864 114.554 0.137 0.000 2.925 22 T HA 0.551 4.899 4.350 -0.003 0.000 0.285 22 T C -0.675 174.238 174.700 0.354 0.000 1.021 22 T CA -0.760 61.476 62.100 0.227 0.000 1.042 22 T CB 1.786 70.735 68.868 0.134 0.000 1.037 22 T HN 0.685 nan 8.240 nan 0.000 0.481 23 c N 3.700 122.552 118.600 0.419 0.000 2.522 23 c HA 0.673 5.242 4.570 -0.003 0.000 0.344 23 c C -0.323 173.945 174.090 0.296 0.000 1.104 23 c CA -0.699 55.828 56.329 0.330 0.000 1.317 23 c CB 0.154 42.818 42.510 0.256 0.000 1.896 23 c HN 1.158 nan 8.230 nan 0.000 0.443 24 R N 4.491 125.110 120.500 0.198 0.000 2.255 24 R HA 0.695 5.033 4.340 -0.003 0.000 0.326 24 R C -0.006 176.385 176.300 0.151 0.000 0.986 24 R CA -0.031 56.169 56.100 0.166 0.000 0.847 24 R CB 1.293 31.656 30.300 0.106 0.000 1.111 24 R HN 0.916 nan 8.270 nan 0.000 0.452 25 A N 2.514 125.452 122.820 0.196 0.000 2.316 25 A HA 0.226 4.545 4.320 -0.003 0.000 0.284 25 A C 1.133 178.773 177.584 0.094 0.000 1.115 25 A CA -0.210 51.916 52.037 0.150 0.000 0.812 25 A CB 1.118 20.262 19.000 0.240 0.000 1.064 25 A HN 0.984 nan 8.150 nan 0.000 0.489 26 S N 1.138 116.876 115.700 0.063 0.000 2.355 26 S HA -0.070 4.399 4.470 -0.003 0.000 0.222 26 S C 0.748 175.374 174.600 0.043 0.000 1.031 26 S CA 1.254 59.481 58.200 0.045 0.000 0.993 26 S CB -0.396 62.823 63.200 0.033 0.000 0.859 26 S HN 0.959 nan 8.310 nan 0.000 0.453 27 Q N 1.004 120.832 119.800 0.046 0.000 2.495 27 Q HA 0.553 4.891 4.340 -0.003 0.000 0.287 27 Q C -0.948 175.089 176.000 0.061 0.000 1.078 27 Q CA -0.833 54.996 55.803 0.044 0.000 0.793 27 Q CB 1.473 30.230 28.738 0.031 0.000 1.459 27 Q HN 0.287 nan 8.270 nan 0.000 0.422 28 S N 0.102 115.836 115.700 0.057 0.000 2.626 28 S HA 0.025 4.493 4.470 -0.003 0.000 0.303 28 S C 0.574 175.224 174.600 0.083 0.000 1.256 28 S CA -0.221 58.024 58.200 0.076 0.000 1.069 28 S CB 0.374 63.607 63.200 0.054 0.000 0.807 28 S HN 0.502 nan 8.310 nan 0.000 0.500 29 V N 3.062 123.052 119.914 0.127 0.000 3.660 29 V HA 0.133 4.252 4.120 -0.003 0.000 0.276 29 V C 1.136 177.275 176.094 0.076 0.000 1.317 29 V CA 0.762 63.104 62.300 0.070 0.000 1.097 29 V CB -1.692 30.131 31.823 0.000 0.000 0.863 29 V HN 1.439 nan 8.190 nan 0.000 0.438 30 S N 1.138 116.915 115.700 0.127 0.000 3.569 30 S HA -0.234 4.235 4.470 -0.003 0.000 0.635 30 S C 0.506 175.219 174.600 0.189 0.000 2.396 30 S CA 0.454 58.729 58.200 0.125 0.000 2.612 30 S CB -1.567 61.685 63.200 0.088 0.000 0.331 30 S HN 1.480 nan 8.310 nan 0.000 1.764 31 S N 0.600 116.391 115.700 0.151 0.000 3.149 31 S HA 0.651 5.120 4.470 -0.003 0.000 0.228 31 S C 0.207 174.847 174.600 0.067 0.000 1.393 31 S CA 0.055 58.361 58.200 0.176 0.000 1.224 31 S CB -0.028 63.261 63.200 0.148 0.000 1.112 31 S HN 1.927 nan 8.310 nan 0.000 0.502 32 A N 1.266 124.034 122.820 -0.087 0.000 3.215 32 A HA 0.674 4.993 4.320 -0.003 0.000 0.320 32 A C -0.316 176.718 177.584 -0.916 0.000 1.084 32 A CA -0.515 51.361 52.037 -0.269 0.000 0.969 32 A CB 0.169 19.093 19.000 -0.127 0.000 1.064 32 A HN 0.478 nan 8.150 nan 0.000 0.513 33 V N 0.121 119.637 119.914 -0.662 0.000 2.876 33 V HA 0.866 4.984 4.120 -0.003 0.000 0.312 33 V C 0.083 175.975 176.094 -0.335 0.000 1.085 33 V CA -0.291 61.547 62.300 -0.769 0.000 0.945 33 V CB 1.872 33.083 31.823 -1.020 0.000 1.017 33 V HN 0.869 nan 8.190 nan 0.000 0.428 34 A N 2.676 125.328 122.820 -0.279 0.000 2.454 34 A HA 0.910 5.229 4.320 -0.003 0.000 0.302 34 A C -2.014 175.465 177.584 -0.175 0.000 1.079 34 A CA -0.558 51.458 52.037 -0.035 0.000 0.731 34 A CB 1.335 20.437 19.000 0.171 0.000 1.299 34 A HN 0.779 nan 8.150 nan 0.000 0.413 35 W N 0.276 121.570 121.300 -0.009 0.000 2.632 35 W HA 0.681 5.339 4.660 -0.003 0.000 0.328 35 W C -0.928 175.555 176.519 -0.060 0.000 1.044 35 W CA 0.057 57.470 57.345 0.113 0.000 1.225 35 W CB 1.482 31.013 29.460 0.119 0.000 1.396 35 W HN 0.646 nan 8.180 nan 0.000 0.499 36 Y N 0.806 121.338 120.300 0.386 0.000 2.598 36 Y HA 0.436 4.985 4.550 -0.003 0.000 0.340 36 Y C -0.140 175.843 175.900 0.139 0.000 1.038 36 Y CA -1.345 56.880 58.100 0.208 0.000 1.100 36 Y CB 2.260 40.825 38.460 0.175 0.000 1.281 36 Y HN 0.238 nan 8.280 nan 0.000 0.488 37 Q N 2.412 122.271 119.800 0.098 0.000 2.337 37 Q HA 0.241 4.580 4.340 -0.003 0.000 0.264 37 Q C -1.720 174.171 176.000 -0.181 0.000 1.007 37 Q CA -0.652 54.997 55.803 -0.258 0.000 0.727 37 Q CB 1.736 30.270 28.738 -0.339 0.000 1.256 37 Q HN 0.783 nan 8.270 nan 0.000 0.467 38 Q N 3.659 123.345 119.800 -0.190 0.000 2.372 38 Q HA 0.292 4.630 4.340 -0.003 0.000 0.259 38 Q C -1.040 174.831 176.000 -0.214 0.000 0.993 38 Q CA -0.505 55.231 55.803 -0.112 0.000 0.854 38 Q CB 1.079 29.843 28.738 0.044 0.000 1.231 38 Q HN 0.381 nan 8.270 nan 0.000 0.462 39 K N 3.343 123.631 120.400 -0.187 0.000 2.187 39 K HA 0.251 4.570 4.320 -0.003 0.000 0.247 39 K C -2.446 174.077 176.600 -0.127 0.000 1.019 39 K CA -1.296 54.873 56.287 -0.196 0.000 0.893 39 K CB 0.250 32.688 32.500 -0.104 0.000 1.025 39 K HN 0.400 nan 8.250 nan 0.000 0.500 40 P HA 0.125 nan 4.420 nan 0.000 0.276 40 P C -0.060 177.244 177.300 0.007 0.000 1.243 40 P CA 0.225 63.320 63.100 -0.008 0.000 0.768 40 P CB 0.812 32.566 31.700 0.090 0.000 0.856 41 G N 1.695 110.495 108.800 -0.000 0.000 2.153 41 G HA2 -0.246 3.712 3.960 -0.003 0.000 0.252 41 G HA3 -0.246 3.712 3.960 -0.003 0.000 0.252 41 G C 0.045 174.937 174.900 -0.013 0.000 0.994 41 G CA 0.065 45.164 45.100 -0.002 0.000 0.698 41 G HN 0.562 nan 8.290 nan 0.000 0.521 42 K N -0.717 119.667 120.400 -0.027 0.000 2.433 42 K HA 0.790 5.109 4.320 -0.003 0.000 0.252 42 K C 0.200 176.771 176.600 -0.048 0.000 1.015 42 K CA -0.377 55.890 56.287 -0.032 0.000 0.860 42 K CB 1.960 34.443 32.500 -0.028 0.000 1.359 42 K HN 0.508 nan 8.250 nan 0.000 0.452 43 A N 1.549 124.340 122.820 -0.048 0.000 2.304 43 A HA 0.499 4.817 4.320 -0.003 0.000 0.271 43 A C -2.345 175.206 177.584 -0.056 0.000 1.091 43 A CA -1.227 50.773 52.037 -0.063 0.000 0.812 43 A CB -0.458 18.510 19.000 -0.053 0.000 1.056 43 A HN 0.338 nan 8.150 nan 0.000 0.489 44 P HA 0.175 nan 4.420 nan 0.000 0.267 44 P C -0.652 176.677 177.300 0.049 0.000 1.200 44 P CA 0.092 63.191 63.100 -0.003 0.000 0.772 44 P CB 0.402 32.070 31.700 -0.054 0.000 0.855 45 K N 2.592 123.023 120.400 0.051 0.000 2.270 45 K HA 0.407 4.725 4.320 -0.003 0.000 0.255 45 K C -1.012 175.551 176.600 -0.062 0.000 0.936 45 K CA -0.976 55.303 56.287 -0.013 0.000 0.809 45 K CB 0.840 33.308 32.500 -0.053 0.000 1.131 45 K HN 0.226 nan 8.250 nan 0.000 0.427 46 L N 5.842 126.923 121.223 -0.236 0.000 2.367 46 L HA 0.190 4.528 4.340 -0.003 0.000 0.275 46 L C 0.036 176.718 176.870 -0.313 0.000 1.129 46 L CA 0.415 54.943 54.840 -0.520 0.000 0.839 46 L CB 0.643 42.250 42.059 -0.754 0.000 1.133 46 L HN 0.875 nan 8.230 nan 0.000 0.453 47 L N 4.601 125.687 121.223 -0.228 0.000 2.435 47 L HA 0.331 4.670 4.340 -0.003 0.000 0.195 47 L C -0.011 176.911 176.870 0.087 0.000 1.072 47 L CA 0.112 54.907 54.840 -0.074 0.000 0.833 47 L CB 0.164 42.153 42.059 -0.115 0.000 1.081 47 L HN 0.439 nan 8.230 nan 0.000 0.485 48 I N -1.115 119.527 120.570 0.120 0.000 2.689 48 I HA 0.321 4.489 4.170 -0.003 0.000 0.299 48 I C -0.884 175.369 176.117 0.227 0.000 1.059 48 I CA -0.649 60.767 61.300 0.193 0.000 1.055 48 I CB 2.172 40.332 38.000 0.266 0.000 1.243 48 I HN -0.009 nan 8.210 nan 0.000 0.425 49 Y N 0.998 121.368 120.300 0.117 0.000 2.705 49 Y HA 0.608 5.156 4.550 -0.003 0.000 0.332 49 Y C 0.617 176.610 175.900 0.154 0.000 1.157 49 Y CA -1.980 56.195 58.100 0.126 0.000 1.091 49 Y CB 0.674 39.194 38.460 0.100 0.000 1.301 49 Y HN 0.424 nan 8.280 nan 0.000 0.488 50 S N 0.307 116.173 115.700 0.278 0.000 3.425 50 S HA -0.132 4.337 4.470 -0.003 0.000 0.377 50 S C 1.063 175.705 174.600 0.070 0.000 0.989 50 S CA 1.888 60.177 58.200 0.148 0.000 1.183 50 S CB -1.728 61.545 63.200 0.122 0.000 0.908 50 S HN 2.139 nan 8.310 nan 0.000 0.472 51 A N -1.551 121.321 122.820 0.088 0.000 3.275 51 A HA -0.355 3.964 4.320 -0.003 0.000 0.241 51 A C 1.782 179.493 177.584 0.213 0.000 0.607 51 A CA 2.537 54.691 52.037 0.194 0.000 1.181 51 A CB -2.395 16.784 19.000 0.299 0.000 1.304 51 A HN 1.952 nan 8.150 nan 0.000 0.682 52 S N -1.563 114.184 115.700 0.079 0.000 2.769 52 S HA 0.421 4.889 4.470 -0.003 0.000 0.258 52 S C 0.711 175.279 174.600 -0.053 0.000 1.080 52 S CA 1.126 59.349 58.200 0.038 0.000 0.943 52 S CB -0.491 62.731 63.200 0.037 0.000 0.893 52 S HN 2.187 nan 8.310 nan 0.000 0.490 53 S N 2.579 118.160 115.700 -0.198 0.000 2.565 53 S HA 0.620 5.088 4.470 -0.003 0.000 0.276 53 S C -0.490 173.930 174.600 -0.300 0.000 1.326 53 S CA -0.670 57.341 58.200 -0.315 0.000 1.045 53 S CB 0.800 63.679 63.200 -0.535 0.000 0.918 53 S HN 0.398 nan 8.310 nan 0.000 0.505 54 L N 3.517 124.682 121.223 -0.097 0.000 2.292 54 L HA 0.433 4.772 4.340 -0.003 0.000 0.284 54 L C -0.464 176.528 176.870 0.203 0.000 1.065 54 L CA -0.709 54.167 54.840 0.060 0.000 0.806 54 L CB 0.489 42.589 42.059 0.070 0.000 1.175 54 L HN 0.809 nan 8.230 nan 0.000 0.431 55 Y N 3.320 123.732 120.300 0.188 0.000 2.480 55 Y HA 0.137 4.685 4.550 -0.003 0.000 0.338 55 Y C 0.803 176.775 175.900 0.120 0.000 1.220 55 Y CA 0.287 58.530 58.100 0.238 0.000 1.430 55 Y CB 0.875 39.419 38.460 0.140 0.000 1.311 55 Y HN 0.727 nan 8.280 nan 0.000 0.575 56 S N 3.459 118.777 115.700 -0.637 0.000 2.515 56 S HA 0.338 4.806 4.470 -0.003 0.000 0.285 56 S C 0.897 175.342 174.600 -0.259 0.000 1.265 56 S CA 0.846 58.791 58.200 -0.424 0.000 1.079 56 S CB -0.922 61.980 63.200 -0.496 0.000 0.877 56 S HN 1.477 nan 8.310 nan 0.000 0.493 57 G N 3.076 111.830 108.800 -0.076 0.000 2.176 57 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.232 57 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.232 57 G C -0.000 174.935 174.900 0.059 0.000 0.986 57 G CA -0.030 45.069 45.100 -0.002 0.000 0.643 57 G HN 0.958 nan 8.290 nan 0.000 0.522 58 V N 3.160 123.125 119.914 0.085 0.000 2.498 58 V HA 0.475 4.593 4.120 -0.003 0.000 0.279 58 V C -0.922 175.262 176.094 0.149 0.000 1.048 58 V CA -1.335 61.031 62.300 0.109 0.000 0.967 58 V CB 1.234 33.121 31.823 0.107 0.000 0.988 58 V HN 0.254 nan 8.190 nan 0.000 0.473 59 P HA 0.082 nan 4.420 nan 0.000 0.270 59 P C 0.868 178.299 177.300 0.218 0.000 1.223 59 P CA -0.087 63.135 63.100 0.203 0.000 0.785 59 P CB 0.629 32.465 31.700 0.227 0.000 0.923 60 S N 2.114 117.880 115.700 0.110 0.000 2.447 60 S HA -0.180 4.289 4.470 -0.003 0.000 0.233 60 S C 1.693 176.312 174.600 0.031 0.000 1.006 60 S CA 0.532 58.773 58.200 0.069 0.000 0.957 60 S CB -0.733 62.485 63.200 0.029 0.000 0.773 60 S HN 0.585 nan 8.310 nan 0.000 0.507 61 R N 0.384 120.865 120.500 -0.030 0.000 2.127 61 R HA -0.001 4.338 4.340 -0.003 0.000 0.238 61 R C -0.131 176.016 176.300 -0.256 0.000 1.134 61 R CA 0.659 56.650 56.100 -0.181 0.000 0.975 61 R CB -1.005 29.120 30.300 -0.292 0.000 0.865 61 R HN 0.414 nan 8.270 nan 0.000 0.447 62 F N 2.679 122.609 119.950 -0.033 0.000 2.543 62 F HA 0.114 4.640 4.527 -0.003 0.000 0.375 62 F C 0.387 176.151 175.800 -0.061 0.000 1.075 62 F CA 0.244 58.212 58.000 -0.054 0.000 1.225 62 F CB 1.028 40.028 39.000 -0.001 0.000 1.099 62 F HN 0.129 nan 8.300 nan 0.000 0.561 63 S N 1.551 117.276 115.700 0.041 0.000 2.649 63 S HA 0.700 5.168 4.470 -0.003 0.000 0.274 63 S C -0.542 174.017 174.600 -0.068 0.000 1.176 63 S CA -0.947 57.249 58.200 -0.007 0.000 0.988 63 S CB 1.055 64.234 63.200 -0.034 0.000 1.071 63 S HN 0.898 nan 8.310 nan 0.000 0.478 64 G N 1.486 110.272 108.800 -0.023 0.000 2.425 64 G HA2 0.701 4.659 3.960 -0.003 0.000 0.302 64 G HA3 0.701 4.659 3.960 -0.003 0.000 0.302 64 G C -0.320 174.615 174.900 0.057 0.000 1.159 64 G CA -0.451 44.651 45.100 0.003 0.000 0.865 64 G HN 1.522 nan 8.290 nan 0.000 0.515 65 S N 0.204 115.970 115.700 0.110 0.000 2.625 65 S HA 0.791 5.259 4.470 -0.003 0.000 0.271 65 S C -0.837 173.850 174.600 0.144 0.000 1.161 65 S CA -1.078 57.178 58.200 0.093 0.000 0.820 65 S CB 2.452 65.666 63.200 0.023 0.000 1.137 65 S HN 0.858 nan 8.310 nan 0.000 0.470 66 R N -0.455 120.075 120.500 0.050 0.000 2.771 66 R HA 0.698 5.037 4.340 -0.003 0.000 0.274 66 R C -1.441 174.777 176.300 -0.136 0.000 0.987 66 R CA -0.429 55.626 56.100 -0.075 0.000 0.908 66 R CB 2.166 32.448 30.300 -0.029 0.000 1.213 66 R HN 0.756 nan 8.270 nan 0.000 0.468 67 S N 1.650 117.198 115.700 -0.253 0.000 2.407 67 S HA 0.274 4.742 4.470 -0.003 0.000 0.166 67 S C 0.216 174.686 174.600 -0.218 0.000 1.445 67 S CA 0.342 58.436 58.200 -0.176 0.000 1.260 67 S CB 0.331 63.461 63.200 -0.118 0.000 1.401 67 S HN 1.026 nan 8.310 nan 0.000 0.379 68 G N 1.847 110.508 108.800 -0.233 0.000 2.258 68 G HA2 -0.325 3.634 3.960 -0.003 0.000 0.274 68 G HA3 -0.325 3.634 3.960 -0.003 0.000 0.274 68 G C 0.657 175.439 174.900 -0.196 0.000 1.021 68 G CA 1.312 46.308 45.100 -0.174 0.000 0.798 68 G HN 1.668 nan 8.290 nan 0.000 0.507 69 T N -5.781 108.532 114.554 -0.401 0.000 5.075 69 T HA -0.083 4.265 4.350 -0.003 0.000 0.268 69 T C -0.206 174.289 174.700 -0.341 0.000 2.128 69 T CA 0.394 62.342 62.100 -0.253 0.000 3.428 69 T CB -0.328 68.505 68.868 -0.059 0.000 0.464 69 T HN 0.304 nan 8.240 nan 0.000 0.786 70 D N 2.234 122.415 120.400 -0.365 0.000 2.347 70 D HA 0.642 5.280 4.640 -0.003 0.000 0.235 70 D C -0.812 175.300 176.300 -0.313 0.000 1.149 70 D CA -0.119 53.767 54.000 -0.190 0.000 0.850 70 D CB 0.255 41.007 40.800 -0.080 0.000 1.061 70 D HN 0.335 nan 8.370 nan 0.000 0.487 71 F N 0.687 120.724 119.950 0.144 0.000 2.425 71 F HA 0.493 5.018 4.527 -0.003 0.000 0.331 71 F C 0.913 176.927 175.800 0.357 0.000 1.085 71 F CA -0.551 57.594 58.000 0.243 0.000 1.028 71 F CB 1.671 40.825 39.000 0.256 0.000 1.177 71 F HN -0.078 nan 8.300 nan 0.000 0.487 72 T N 3.687 118.516 114.554 0.459 0.000 3.066 72 T HA 0.277 4.626 4.350 -0.003 0.000 0.318 72 T C -0.853 173.726 174.700 -0.202 0.000 0.979 72 T CA -0.498 61.687 62.100 0.141 0.000 1.025 72 T CB 0.873 69.766 68.868 0.043 0.000 1.002 72 T HN 0.466 nan 8.240 nan 0.000 0.453 73 L N 3.628 124.366 121.223 -0.809 0.000 2.331 73 L HA 0.532 4.871 4.340 -0.003 0.000 0.278 73 L C -0.453 176.105 176.870 -0.520 0.000 1.106 73 L CA 0.069 54.277 54.840 -1.054 0.000 0.824 73 L CB 0.795 41.782 42.059 -1.787 0.000 1.142 73 L HN 0.662 nan 8.230 nan 0.000 0.443 74 T N 5.899 120.245 114.554 -0.346 0.000 2.840 74 T HA 0.457 4.805 4.350 -0.003 0.000 0.287 74 T C -0.119 174.423 174.700 -0.263 0.000 0.991 74 T CA -0.301 61.647 62.100 -0.253 0.000 0.964 74 T CB 1.246 70.010 68.868 -0.173 0.000 0.954 74 T HN 0.360 nan 8.240 nan 0.000 0.438 75 I N 3.388 123.769 120.570 -0.314 0.000 2.291 75 I HA 0.141 4.309 4.170 -0.003 0.000 0.290 75 I C 1.673 177.608 176.117 -0.303 0.000 1.050 75 I CA -0.364 60.682 61.300 -0.423 0.000 1.245 75 I CB 1.257 38.960 38.000 -0.495 0.000 1.405 75 I HN 0.784 nan 8.210 nan 0.000 0.478 76 S N 2.741 118.279 115.700 -0.270 0.000 2.428 76 S HA -0.065 4.403 4.470 -0.003 0.000 0.230 76 S C 1.067 175.573 174.600 -0.157 0.000 1.014 76 S CA 0.445 58.538 58.200 -0.178 0.000 0.957 76 S CB 0.115 63.230 63.200 -0.141 0.000 0.784 76 S HN 0.560 nan 8.310 nan 0.000 0.499 77 S N 0.716 116.304 115.700 -0.187 0.000 2.317 77 S HA 0.433 4.902 4.470 -0.003 0.000 0.144 77 S C -0.543 173.967 174.600 -0.150 0.000 1.660 77 S CA -0.822 57.295 58.200 -0.139 0.000 1.273 77 S CB -0.334 62.802 63.200 -0.107 0.000 1.330 77 S HN 0.469 nan 8.310 nan 0.000 0.395 78 L N 3.380 124.514 121.223 -0.149 0.000 2.605 78 L HA 0.186 4.525 4.340 -0.003 0.000 0.296 78 L C -0.010 176.818 176.870 -0.071 0.000 1.255 78 L CA 1.585 56.350 54.840 -0.125 0.000 0.879 78 L CB 0.368 42.375 42.059 -0.087 0.000 1.124 78 L HN 0.601 nan 8.230 nan 0.000 0.507 79 Q N 5.731 125.511 119.800 -0.034 0.000 2.421 79 Q HA 0.326 4.665 4.340 -0.003 0.000 0.280 79 Q C -1.959 174.067 176.000 0.043 0.000 1.085 79 Q CA -1.616 54.185 55.803 -0.002 0.000 0.807 79 Q CB 2.089 30.827 28.738 -0.001 0.000 1.405 79 Q HN 0.411 nan 8.270 nan 0.000 0.419 80 P HA -0.232 nan 4.420 nan 0.000 0.218 80 P C 0.692 178.051 177.300 0.099 0.000 1.146 80 P CA 1.529 64.649 63.100 0.034 0.000 0.813 80 P CB 0.266 31.958 31.700 -0.014 0.000 0.778 81 E N -0.491 119.772 120.200 0.105 0.000 2.494 81 E HA -0.064 4.285 4.350 -0.003 0.000 0.193 81 E C 0.365 177.082 176.600 0.196 0.000 1.074 81 E CA 0.390 56.875 56.400 0.142 0.000 0.867 81 E CB -0.591 29.172 29.700 0.106 0.000 0.924 81 E HN 0.220 nan 8.360 nan 0.000 0.502 82 D N 0.896 121.431 120.400 0.226 0.000 2.339 82 D HA -0.008 4.630 4.640 -0.003 0.000 0.217 82 D C 0.151 176.654 176.300 0.338 0.000 1.050 82 D CA -0.130 54.066 54.000 0.326 0.000 0.856 82 D CB -0.356 40.612 40.800 0.280 0.000 0.922 82 D HN 0.178 nan 8.370 nan 0.000 0.518 83 F N 2.406 122.446 119.950 0.149 0.000 2.539 83 F HA 0.246 4.771 4.527 -0.002 0.000 0.393 83 F C 0.070 175.931 175.800 0.102 0.000 1.032 83 F CA -0.543 57.530 58.000 0.122 0.000 1.120 83 F CB -0.069 38.961 39.000 0.050 0.000 1.014 83 F HN -0.039 nan 8.300 nan 0.000 0.546 84 A N 3.872 126.357 122.820 -0.558 0.000 2.483 84 A HA 0.625 4.944 4.320 -0.003 0.000 0.294 84 A C -0.860 176.456 177.584 -0.447 0.000 1.077 84 A CA -0.748 50.871 52.037 -0.697 0.000 0.633 84 A CB 0.699 19.325 19.000 -0.624 0.000 1.318 84 A HN 0.534 nan 8.150 nan 0.000 0.455 85 T N 1.052 115.322 114.554 -0.473 0.000 2.795 85 T HA 0.612 4.960 4.350 -0.003 0.000 0.282 85 T C -1.409 172.974 174.700 -0.529 0.000 0.980 85 T CA 0.317 62.199 62.100 -0.362 0.000 1.012 85 T CB 0.277 68.944 68.868 -0.336 0.000 0.936 85 T HN 0.342 nan 8.240 nan 0.000 0.457 86 Y N 1.885 122.040 120.300 -0.243 0.000 2.335 86 Y HA 0.490 5.039 4.550 -0.003 0.000 0.338 86 Y C -0.542 175.306 175.900 -0.088 0.000 0.977 86 Y CA -1.037 57.044 58.100 -0.031 0.000 1.114 86 Y CB 1.007 39.543 38.460 0.126 0.000 1.182 86 Y HN 0.582 nan 8.280 nan 0.000 0.463 87 Y N 2.173 122.694 120.300 0.368 0.000 2.352 87 Y HA 0.472 5.021 4.550 -0.003 0.000 0.339 87 Y C 0.401 176.469 175.900 0.280 0.000 0.992 87 Y CA -1.426 56.842 58.100 0.280 0.000 1.100 87 Y CB 1.031 39.551 38.460 0.100 0.000 1.192 87 Y HN 0.737 nan 8.280 nan 0.000 0.458 88 c N 2.056 120.683 118.600 0.045 0.000 2.422 88 c HA 0.744 5.312 4.570 -0.003 0.000 0.364 88 c C -0.361 173.610 174.090 -0.198 0.000 1.251 88 c CA -0.585 55.355 56.329 -0.650 0.000 2.441 88 c CB 1.112 42.858 42.510 -1.274 0.000 2.393 88 c HN 0.888 nan 8.230 nan 0.000 0.606 89 Q N 1.322 120.891 119.800 -0.385 0.000 2.313 89 Q HA 0.273 4.611 4.340 -0.003 0.000 0.255 89 Q C -1.626 174.074 176.000 -0.500 0.000 0.944 89 Q CA -0.070 55.488 55.803 -0.409 0.000 0.881 89 Q CB 1.882 30.360 28.738 -0.433 0.000 1.375 89 Q HN 0.971 nan 8.270 nan 0.000 0.422 90 Q N 4.148 123.669 119.800 -0.465 0.000 2.245 90 Q HA 0.362 4.701 4.340 -0.003 0.000 0.256 90 Q C -1.499 174.293 176.000 -0.348 0.000 0.942 90 Q CA -0.066 55.406 55.803 -0.551 0.000 0.896 90 Q CB 1.000 29.506 28.738 -0.386 0.000 1.272 90 Q HN 0.655 nan 8.270 nan 0.000 0.442 91 Y N -0.187 120.056 120.300 -0.094 0.000 3.175 91 Y HA 0.611 5.159 4.550 -0.003 0.000 0.313 91 Y C 0.149 176.065 175.900 0.027 0.000 1.525 91 Y CA -0.586 57.520 58.100 0.010 0.000 0.992 91 Y CB -0.033 38.443 38.460 0.027 0.000 1.347 91 Y HN 0.778 nan 8.280 nan 0.000 0.691 92 S N -1.613 114.273 115.700 0.310 0.000 4.132 92 S HA -0.240 4.229 4.470 -0.003 0.000 0.522 92 S C -0.647 174.073 174.600 0.199 0.000 0.769 92 S CA -0.173 58.150 58.200 0.205 0.000 1.277 92 S CB -2.815 60.449 63.200 0.107 0.000 0.762 92 S HN 1.047 nan 8.310 nan 0.000 0.675 93 Y N 2.072 122.432 120.300 0.100 0.000 3.161 93 Y HA -0.082 4.466 4.550 -0.003 0.000 0.370 93 Y C 0.871 176.792 175.900 0.035 0.000 1.199 93 Y CA 1.458 59.596 58.100 0.063 0.000 1.581 93 Y CB -0.074 38.413 38.460 0.045 0.000 1.076 93 Y HN 0.633 nan 8.280 nan 0.000 0.602 94 Y N 6.062 126.052 120.300 -0.517 0.000 3.039 94 Y HA -0.294 4.254 4.550 -0.002 0.000 0.391 94 Y C -0.693 174.936 175.900 -0.452 0.000 1.070 94 Y CA 0.089 57.918 58.100 -0.451 0.000 1.535 94 Y CB -0.030 38.237 38.460 -0.321 0.000 0.980 94 Y HN 0.587 nan 8.280 nan 0.000 0.561 95 P HA -0.159 nan 4.420 nan 0.000 0.218 95 P C -0.452 176.964 177.300 0.192 0.000 1.146 95 P CA 1.653 64.823 63.100 0.117 0.000 0.813 95 P CB -0.067 31.774 31.700 0.234 0.000 0.778 96 F N -4.393 115.551 119.950 -0.010 0.000 2.744 96 F HA 0.618 5.143 4.527 -0.003 0.000 0.311 96 F C -1.568 174.111 175.800 -0.203 0.000 1.144 96 F CA -1.168 56.765 58.000 -0.112 0.000 0.938 96 F CB 0.421 39.316 39.000 -0.176 0.000 1.292 96 F HN -0.455 nan 8.300 nan 0.000 0.444 97 T N 1.833 116.388 114.554 0.002 0.000 2.841 97 T HA 0.596 4.945 4.350 -0.003 0.000 0.285 97 T C -0.994 173.649 174.700 -0.095 0.000 0.991 97 T CA -0.377 61.687 62.100 -0.059 0.000 0.966 97 T CB 1.275 70.105 68.868 -0.064 0.000 0.962 97 T HN 0.519 nan 8.240 nan 0.000 0.438 98 F N 1.147 121.119 119.950 0.036 0.000 2.370 98 F HA 0.601 5.126 4.527 -0.002 0.000 0.319 98 F C 1.523 177.322 175.800 -0.002 0.000 1.129 98 F CA -0.183 57.802 58.000 -0.024 0.000 1.109 98 F CB 0.784 39.724 39.000 -0.099 0.000 1.262 98 F HN 0.750 nan 8.300 nan 0.000 0.534 99 G N 0.537 109.506 108.800 0.282 0.000 2.563 99 G HA2 0.275 4.233 3.960 -0.003 0.000 0.283 99 G HA3 0.275 4.233 3.960 -0.003 0.000 0.283 99 G C 0.074 175.136 174.900 0.270 0.000 1.309 99 G CA -0.365 44.859 45.100 0.207 0.000 1.022 99 G HN 0.664 nan 8.290 nan 0.000 0.501 100 Q N -0.746 119.172 119.800 0.196 0.000 2.062 100 Q HA 0.392 4.730 4.340 -0.003 0.000 0.196 100 Q C 1.195 177.312 176.000 0.195 0.000 0.967 100 Q CA 1.288 57.199 55.803 0.180 0.000 0.832 100 Q CB 0.101 28.907 28.738 0.112 0.000 0.899 100 Q HN 1.023 nan 8.270 nan 0.000 0.442 101 G N -1.496 107.354 108.800 0.083 0.000 2.359 101 G HA2 0.209 4.168 3.960 -0.003 0.000 0.314 101 G HA3 0.209 4.168 3.960 -0.003 0.000 0.314 101 G C -1.227 173.643 174.900 -0.050 0.000 1.364 101 G CA -0.668 44.335 45.100 -0.162 0.000 0.978 101 G HN -0.125 nan 8.290 nan 0.000 0.615 102 T N 1.162 115.667 114.554 -0.081 0.000 3.089 102 T HA 0.353 4.702 4.350 -0.003 0.000 0.340 102 T C -0.116 174.621 174.700 0.061 0.000 1.008 102 T CA -0.645 61.482 62.100 0.046 0.000 1.096 102 T CB 0.931 69.874 68.868 0.126 0.000 1.024 102 T HN 0.582 nan 8.240 nan 0.000 0.477 103 K N 2.485 122.912 120.400 0.045 0.000 2.351 103 K HA 0.304 4.622 4.320 -0.003 0.000 0.287 103 K C -0.095 176.595 176.600 0.150 0.000 1.068 103 K CA -0.147 56.188 56.287 0.080 0.000 0.998 103 K CB 0.340 32.898 32.500 0.098 0.000 0.968 103 K HN 0.300 nan 8.250 nan 0.000 0.464 104 V N 4.361 124.396 119.914 0.201 0.000 2.465 104 V HA 0.134 4.252 4.120 -0.003 0.000 0.279 104 V C 0.385 176.687 176.094 0.347 0.000 1.045 104 V CA -0.381 62.061 62.300 0.237 0.000 0.938 104 V CB 1.285 33.273 31.823 0.274 0.000 0.986 104 V HN 0.686 nan 8.190 nan 0.000 0.467 105 E N 3.499 123.874 120.200 0.292 0.000 2.264 105 E HA 0.561 4.910 4.350 -0.003 0.000 0.260 105 E C -1.075 175.653 176.600 0.213 0.000 0.961 105 E CA -0.780 55.809 56.400 0.315 0.000 0.834 105 E CB 2.525 32.378 29.700 0.255 0.000 1.230 105 E HN 0.303 nan 8.360 nan 0.000 0.412 106 I N 1.237 121.888 120.570 0.136 0.000 2.441 106 I HA 0.294 4.462 4.170 -0.003 0.000 0.295 106 I C 0.227 176.351 176.117 0.010 0.000 0.994 106 I CA -0.606 60.718 61.300 0.040 0.000 1.144 106 I CB 1.267 39.242 38.000 -0.041 0.000 1.314 106 I HN 0.153 nan 8.210 nan 0.000 0.445 107 K N 5.806 126.188 120.400 -0.030 0.000 2.213 107 K HA 0.576 4.894 4.320 -0.003 0.000 0.270 107 K C -0.302 176.139 176.600 -0.265 0.000 1.002 107 K CA -0.588 55.649 56.287 -0.083 0.000 0.868 107 K CB 2.135 34.653 32.500 0.029 0.000 1.093 107 K HN 0.639 nan 8.250 nan 0.000 0.454 108 R N -0.445 119.707 120.500 -0.580 0.000 2.947 108 R HA 0.348 4.687 4.340 -0.003 0.000 0.253 108 R C -0.603 175.497 176.300 -0.334 0.000 1.208 108 R CA -0.844 54.984 56.100 -0.454 0.000 1.012 108 R CB -0.120 29.881 30.300 -0.497 0.000 1.267 108 R HN 0.486 nan 8.270 nan 0.000 0.473 109 T N -1.025 113.429 114.554 -0.167 0.000 2.900 109 T HA 0.277 4.626 4.350 -0.003 0.000 0.307 109 T C 0.453 175.192 174.700 0.064 0.000 1.065 109 T CA -0.766 61.315 62.100 -0.032 0.000 1.105 109 T CB 0.683 69.543 68.868 -0.014 0.000 0.979 109 T HN 0.345 nan 8.240 nan 0.000 0.544 110 V N 2.125 122.122 119.914 0.138 0.000 2.599 110 V HA 0.462 4.581 4.120 -0.003 0.000 0.300 110 V C 0.765 176.977 176.094 0.197 0.000 1.034 110 V CA 0.104 62.535 62.300 0.219 0.000 1.115 110 V CB -0.300 31.597 31.823 0.123 0.000 0.934 110 V HN 1.245 nan 8.190 nan 0.000 0.485 111 A N 4.669 127.667 122.820 0.297 0.000 2.374 111 A HA 0.878 5.196 4.320 -0.003 0.000 0.305 111 A C -0.136 177.659 177.584 0.353 0.000 1.053 111 A CA -0.288 51.903 52.037 0.258 0.000 0.726 111 A CB 1.550 20.681 19.000 0.219 0.000 1.229 111 A HN 1.241 nan 8.150 nan 0.000 0.431 112 A N 3.502 126.477 122.820 0.257 0.000 2.310 112 A HA 0.818 5.136 4.320 -0.003 0.000 0.299 112 A C -2.459 175.237 177.584 0.185 0.000 1.147 112 A CA -1.639 50.554 52.037 0.260 0.000 0.818 112 A CB 0.015 19.107 19.000 0.153 0.000 1.096 112 A HN 0.604 nan 8.150 nan 0.000 0.495 113 P HA 0.191 nan 4.420 nan 0.000 0.275 113 P C -0.475 176.836 177.300 0.018 0.000 1.227 113 P CA -0.077 63.060 63.100 0.062 0.000 0.781 113 P CB 0.954 32.529 31.700 -0.208 0.000 0.906 114 S N 1.363 117.104 115.700 0.069 0.000 2.499 114 S HA 0.266 4.735 4.470 -0.003 0.000 0.275 114 S C 0.290 174.822 174.600 -0.115 0.000 1.257 114 S CA -0.507 57.671 58.200 -0.036 0.000 1.050 114 S CB 0.269 63.539 63.200 0.117 0.000 0.937 114 S HN 0.206 nan 8.310 nan 0.000 0.490 115 V N 4.892 124.585 119.914 -0.368 0.000 2.483 115 V HA 0.596 4.715 4.120 -0.003 0.000 0.295 115 V C -0.682 175.042 176.094 -0.616 0.000 1.035 115 V CA -0.490 61.627 62.300 -0.305 0.000 0.896 115 V CB 0.760 32.445 31.823 -0.231 0.000 0.986 115 V HN 0.760 nan 8.190 nan 0.000 0.447 116 F N 4.032 123.942 119.950 -0.066 0.000 2.603 116 F HA 0.713 5.238 4.527 -0.002 0.000 0.317 116 F C -0.262 175.421 175.800 -0.196 0.000 1.066 116 F CA -0.723 57.175 58.000 -0.170 0.000 0.941 116 F CB 2.103 40.988 39.000 -0.192 0.000 1.291 116 F HN 0.305 nan 8.300 nan 0.000 0.472 117 I N 1.624 122.094 120.570 -0.166 0.000 2.619 117 I HA 0.546 4.714 4.170 -0.003 0.000 0.292 117 I C -1.868 174.028 176.117 -0.368 0.000 1.100 117 I CA -0.592 60.661 61.300 -0.078 0.000 1.043 117 I CB 1.566 39.636 38.000 0.116 0.000 1.239 117 I HN 0.442 nan 8.210 nan 0.000 0.420 118 F N 8.069 128.058 119.950 0.065 0.000 2.493 118 F HA 0.574 5.099 4.527 -0.002 0.000 0.329 118 F C -2.172 173.490 175.800 -0.231 0.000 1.126 118 F CA -2.006 55.943 58.000 -0.086 0.000 0.937 118 F CB 1.512 40.494 39.000 -0.030 0.000 1.146 118 F HN 0.230 nan 8.300 nan 0.000 0.442 119 P HA 0.281 nan 4.420 nan 0.000 0.276 119 P C -2.733 174.457 177.300 -0.183 0.000 1.252 119 P CA -1.764 61.039 63.100 -0.496 0.000 0.802 119 P CB 0.318 31.570 31.700 -0.746 0.000 1.035 120 P HA 0.076 nan 4.420 nan 0.000 0.269 120 P C 0.220 177.437 177.300 -0.139 0.000 1.209 120 P CA 0.091 63.054 63.100 -0.228 0.000 0.776 120 P CB 0.199 31.624 31.700 -0.457 0.000 0.876 121 S N 0.973 116.609 115.700 -0.108 0.000 2.572 121 S HA 0.022 4.490 4.470 -0.003 0.000 0.279 121 S C 0.887 175.456 174.600 -0.052 0.000 1.341 121 S CA -0.192 57.968 58.200 -0.066 0.000 1.043 121 S CB -0.055 63.108 63.200 -0.061 0.000 0.887 121 S HN 0.290 nan 8.310 nan 0.000 0.516 122 D N 2.231 122.619 120.400 -0.020 0.000 2.178 122 D HA -0.078 4.561 4.640 -0.003 0.000 0.201 122 D C 1.753 178.046 176.300 -0.011 0.000 0.980 122 D CA 1.253 55.253 54.000 -0.001 0.000 0.842 122 D CB 0.002 40.811 40.800 0.015 0.000 0.948 122 D HN 0.800 nan 8.370 nan 0.000 0.472 123 E N 0.101 120.289 120.200 -0.020 0.000 2.150 123 E HA -0.213 4.135 4.350 -0.003 0.000 0.193 123 E C 1.907 178.488 176.600 -0.032 0.000 0.985 123 E CA 0.642 57.029 56.400 -0.022 0.000 0.814 123 E CB 0.098 29.784 29.700 -0.025 0.000 0.752 123 E HN 0.300 nan 8.360 nan 0.000 0.466 124 Q N -0.053 119.718 119.800 -0.049 0.000 2.083 124 Q HA -0.150 4.189 4.340 -0.003 0.000 0.198 124 Q C 2.090 178.055 176.000 -0.059 0.000 0.969 124 Q CA 0.715 56.481 55.803 -0.063 0.000 0.838 124 Q CB 0.111 28.793 28.738 -0.093 0.000 0.900 124 Q HN 0.236 nan 8.270 nan 0.000 0.436 125 L N 1.289 122.479 121.223 -0.055 0.000 2.187 125 L HA -0.200 4.138 4.340 -0.003 0.000 0.213 125 L C 2.197 179.064 176.870 -0.005 0.000 1.100 125 L CA 1.589 56.412 54.840 -0.029 0.000 0.765 125 L CB -0.532 41.530 42.059 0.006 0.000 0.904 125 L HN 0.111 nan 8.230 nan 0.000 0.437 126 K N -0.501 119.895 120.400 -0.007 0.000 2.063 126 K HA -0.119 4.200 4.320 -0.003 0.000 0.208 126 K C 2.168 178.765 176.600 -0.005 0.000 1.048 126 K CA 1.660 57.946 56.287 -0.002 0.000 0.928 126 K CB -0.548 31.949 32.500 -0.004 0.000 0.713 126 K HN 0.528 nan 8.250 nan 0.000 0.442 127 S N -0.832 114.859 115.700 -0.015 0.000 2.481 127 S HA 0.025 4.494 4.470 -0.003 0.000 0.231 127 S C 1.470 176.063 174.600 -0.013 0.000 0.996 127 S CA 1.055 59.245 58.200 -0.016 0.000 0.942 127 S CB 0.136 63.322 63.200 -0.023 0.000 0.768 127 S HN 0.457 nan 8.310 nan 0.000 0.520 128 G N 0.495 109.288 108.800 -0.012 0.000 2.192 128 G HA2 -0.156 3.802 3.960 -0.003 0.000 0.193 128 G HA3 -0.156 3.802 3.960 -0.003 0.000 0.193 128 G C 0.181 175.073 174.900 -0.013 0.000 0.999 128 G CA 0.087 45.184 45.100 -0.004 0.000 0.659 128 G HN 1.149 nan 8.290 nan 0.000 0.503 129 T N -1.830 112.702 114.554 -0.036 0.000 2.949 129 T HA 0.912 5.260 4.350 -0.003 0.000 0.287 129 T C -0.227 174.404 174.700 -0.116 0.000 1.034 129 T CA 0.085 62.149 62.100 -0.059 0.000 1.018 129 T CB 2.513 71.345 68.868 -0.061 0.000 1.135 129 T HN 1.836 nan 8.240 nan 0.000 0.532 130 A N 0.970 123.692 122.820 -0.164 0.000 2.442 130 A HA 0.665 4.984 4.320 -0.003 0.000 0.284 130 A C -0.459 176.952 177.584 -0.288 0.000 1.058 130 A CA -0.772 51.071 52.037 -0.323 0.000 0.738 130 A CB 1.343 20.019 19.000 -0.540 0.000 1.242 130 A HN 0.712 nan 8.150 nan 0.000 0.421 131 S N 1.241 116.782 115.700 -0.265 0.000 2.530 131 S HA 0.561 5.030 4.470 -0.003 0.000 0.322 131 S C -0.187 174.294 174.600 -0.197 0.000 1.085 131 S CA -0.447 57.631 58.200 -0.204 0.000 1.096 131 S CB 1.277 64.398 63.200 -0.131 0.000 0.988 131 S HN 0.655 nan 8.310 nan 0.000 0.466 132 V N 3.865 123.650 119.914 -0.214 0.000 2.481 132 V HA 0.536 4.655 4.120 -0.003 0.000 0.286 132 V C -0.253 175.895 176.094 0.091 0.000 1.042 132 V CA -0.663 61.588 62.300 -0.081 0.000 0.928 132 V CB 1.577 33.309 31.823 -0.151 0.000 0.986 132 V HN 0.634 nan 8.190 nan 0.000 0.462 133 V N 3.402 123.516 119.914 0.333 0.000 2.407 133 V HA 0.332 4.451 4.120 -0.003 0.000 0.291 133 V C -0.197 176.257 176.094 0.599 0.000 1.018 133 V CA -0.493 62.069 62.300 0.436 0.000 0.842 133 V CB 1.569 33.552 31.823 0.267 0.000 0.996 133 V HN 1.018 nan 8.190 nan 0.000 0.426 134 c N 7.374 126.317 118.600 0.572 0.000 2.295 134 c HA 0.650 5.218 4.570 -0.003 0.000 0.331 134 c C -0.278 173.952 174.090 0.233 0.000 1.280 134 c CA -0.517 55.958 56.329 0.243 0.000 1.746 134 c CB 0.068 42.437 42.510 -0.236 0.000 2.328 134 c HN 0.886 nan 8.230 nan 0.000 0.521 135 L N 7.398 128.782 121.223 0.269 0.000 2.305 135 L HA 0.627 4.965 4.340 -0.003 0.000 0.284 135 L C -1.369 175.645 176.870 0.240 0.000 1.013 135 L CA -0.327 54.691 54.840 0.297 0.000 0.819 135 L CB 1.302 43.633 42.059 0.452 0.000 1.227 135 L HN 0.636 nan 8.230 nan 0.000 0.417 136 L N 5.515 126.843 121.223 0.176 0.000 2.296 136 L HA 0.479 4.818 4.340 -0.003 0.000 0.286 136 L C -0.163 176.908 176.870 0.334 0.000 1.023 136 L CA -0.028 54.892 54.840 0.133 0.000 0.812 136 L CB 1.342 43.324 42.059 -0.128 0.000 1.223 136 L HN 0.555 nan 8.230 nan 0.000 0.421 137 N N 2.208 121.119 118.700 0.351 0.000 2.314 137 N HA 0.357 5.096 4.740 -0.003 0.000 0.294 137 N C -0.928 174.776 175.510 0.323 0.000 1.029 137 N CA -0.671 52.579 53.050 0.333 0.000 0.845 137 N CB 1.009 39.690 38.487 0.323 0.000 1.321 137 N HN 0.514 nan 8.380 nan 0.000 0.481 138 N N 1.203 120.025 118.700 0.204 0.000 2.608 138 N HA -0.225 4.514 4.740 -0.003 0.000 0.273 138 N C -1.530 174.095 175.510 0.192 0.000 1.133 138 N CA 0.874 53.988 53.050 0.106 0.000 0.726 138 N CB -1.314 37.230 38.487 0.095 0.000 0.890 138 N HN 0.445 nan 8.380 nan 0.000 0.548 139 F N -1.217 118.792 119.950 0.097 0.000 2.588 139 F HA 0.800 5.325 4.527 -0.002 0.000 0.314 139 F C -0.838 175.131 175.800 0.281 0.000 1.069 139 F CA -1.404 56.666 58.000 0.116 0.000 0.931 139 F CB 1.343 40.277 39.000 -0.110 0.000 1.260 139 F HN 0.025 nan 8.300 nan 0.000 0.465 140 Y N 2.728 123.261 120.300 0.388 0.000 2.492 140 Y HA 0.700 5.249 4.550 -0.002 0.000 0.346 140 Y C -2.976 173.211 175.900 0.479 0.000 0.997 140 Y CA -2.456 55.861 58.100 0.361 0.000 1.025 140 Y CB 2.795 41.354 38.460 0.166 0.000 1.263 140 Y HN 0.472 nan 8.280 nan 0.000 0.454 141 P HA 0.309 nan 4.420 nan 0.000 0.293 141 P C 0.027 177.271 177.300 -0.094 0.000 1.304 141 P CA -0.291 62.317 63.100 -0.820 0.000 0.767 141 P CB 0.910 32.189 31.700 -0.701 0.000 1.247 142 R N -0.055 120.206 120.500 -0.397 0.000 2.096 142 R HA -0.112 4.227 4.340 -0.003 0.000 0.235 142 R C 0.116 176.408 176.300 -0.014 0.000 1.127 142 R CA 1.241 57.053 56.100 -0.480 0.000 0.968 142 R CB -0.619 29.079 30.300 -1.003 0.000 0.861 142 R HN 0.377 nan 8.270 nan 0.000 0.440 143 E N 0.885 121.062 120.200 -0.039 0.000 2.175 143 E HA 0.072 4.420 4.350 -0.003 0.000 0.247 143 E C -1.144 175.520 176.600 0.108 0.000 1.259 143 E CA 0.593 57.000 56.400 0.011 0.000 0.969 143 E CB 0.746 30.432 29.700 -0.024 0.000 1.051 143 E HN 0.398 nan 8.360 nan 0.000 0.448 144 A N 3.749 126.597 122.820 0.046 0.000 2.449 144 A HA 0.592 4.910 4.320 -0.003 0.000 0.302 144 A C -0.782 176.760 177.584 -0.070 0.000 1.048 144 A CA -0.897 51.120 52.037 -0.034 0.000 0.708 144 A CB 1.355 20.125 19.000 -0.383 0.000 1.274 144 A HN 0.347 nan 8.150 nan 0.000 0.410 145 K N 2.151 122.508 120.400 -0.073 0.000 2.339 145 K HA 0.611 4.929 4.320 -0.003 0.000 0.264 145 K C -1.476 175.059 176.600 -0.107 0.000 0.986 145 K CA -0.348 55.900 56.287 -0.067 0.000 0.866 145 K CB 1.265 33.740 32.500 -0.042 0.000 1.103 145 K HN 0.464 nan 8.250 nan 0.000 0.441 146 V N 4.052 123.899 119.914 -0.111 0.000 2.435 146 V HA 0.367 4.486 4.120 -0.003 0.000 0.290 146 V C -0.550 175.459 176.094 -0.142 0.000 1.030 146 V CA -0.755 61.441 62.300 -0.173 0.000 0.881 146 V CB 1.418 33.118 31.823 -0.206 0.000 0.983 146 V HN 0.807 nan 8.190 nan 0.000 0.445 147 Q N 2.534 122.219 119.800 -0.193 0.000 2.305 147 Q HA 0.445 4.783 4.340 -0.003 0.000 0.271 147 Q C -1.847 174.073 176.000 -0.134 0.000 1.046 147 Q CA -0.508 55.240 55.803 -0.091 0.000 0.798 147 Q CB 2.000 30.716 28.738 -0.036 0.000 1.286 147 Q HN 0.728 nan 8.270 nan 0.000 0.435 148 W N 2.511 123.822 121.300 0.019 0.000 2.381 148 W HA 0.500 5.158 4.660 -0.003 0.000 0.329 148 W C -0.277 176.245 176.519 0.006 0.000 1.157 148 W CA -0.336 57.030 57.345 0.034 0.000 1.240 148 W CB 1.207 30.704 29.460 0.062 0.000 1.199 148 W HN 0.342 nan 8.180 nan 0.000 0.579 149 K N 1.789 122.357 120.400 0.281 0.000 2.579 149 K HA 0.416 4.734 4.320 -0.003 0.000 0.250 149 K C -1.438 175.184 176.600 0.036 0.000 0.952 149 K CA -0.515 55.835 56.287 0.105 0.000 0.857 149 K CB 1.565 34.082 32.500 0.028 0.000 1.123 149 K HN 0.190 nan 8.250 nan 0.000 0.433 150 V N 3.977 123.839 119.914 -0.087 0.000 2.318 150 V HA 0.183 4.302 4.120 -0.003 0.000 0.271 150 V C -0.249 175.635 176.094 -0.351 0.000 1.030 150 V CA -0.690 61.398 62.300 -0.354 0.000 0.844 150 V CB 0.931 32.485 31.823 -0.449 0.000 1.015 150 V HN 0.860 nan 8.190 nan 0.000 0.460 151 D N 4.449 124.661 120.400 -0.313 0.000 2.697 151 D HA -0.201 4.437 4.640 -0.003 0.000 0.238 151 D C 0.676 176.905 176.300 -0.119 0.000 1.152 151 D CA 0.999 54.887 54.000 -0.186 0.000 0.666 151 D CB -0.859 39.865 40.800 -0.128 0.000 1.037 151 D HN 0.970 nan 8.370 nan 0.000 0.423 152 N N -2.292 116.349 118.700 -0.099 0.000 2.708 152 N HA -0.227 4.511 4.740 -0.003 0.000 0.249 152 N C -0.306 175.173 175.510 -0.053 0.000 1.097 152 N CA 1.307 54.320 53.050 -0.061 0.000 0.710 152 N CB -0.784 37.674 38.487 -0.049 0.000 1.032 152 N HN 0.587 nan 8.380 nan 0.000 0.551 153 A N 0.127 122.905 122.820 -0.069 0.000 2.318 153 A HA 0.685 5.004 4.320 -0.003 0.000 0.317 153 A C 0.677 178.246 177.584 -0.024 0.000 1.159 153 A CA -0.973 51.031 52.037 -0.054 0.000 0.799 153 A CB 0.694 19.641 19.000 -0.088 0.000 1.194 153 A HN 0.418 nan 8.150 nan 0.000 0.479 154 L N 0.339 121.561 121.223 -0.001 0.000 2.456 154 L HA 0.421 4.760 4.340 -0.003 0.000 0.266 154 L C -0.226 176.668 176.870 0.040 0.000 1.258 154 L CA -0.282 54.576 54.840 0.030 0.000 0.823 154 L CB 0.236 42.309 42.059 0.024 0.000 1.100 154 L HN 0.588 nan 8.230 nan 0.000 0.531 155 Q N 0.384 120.229 119.800 0.076 0.000 2.451 155 Q HA 0.560 4.898 4.340 -0.003 0.000 0.281 155 Q C -1.441 174.599 176.000 0.067 0.000 1.099 155 Q CA -0.674 55.173 55.803 0.073 0.000 0.806 155 Q CB 2.311 31.121 28.738 0.119 0.000 1.419 155 Q HN 0.864 nan 8.270 nan 0.000 0.427 156 S N -0.800 114.927 115.700 0.045 0.000 2.557 156 S HA 0.528 4.997 4.470 -0.003 0.000 0.291 156 S C 0.518 175.138 174.600 0.033 0.000 1.116 156 S CA -0.392 57.831 58.200 0.038 0.000 0.992 156 S CB 1.611 64.826 63.200 0.025 0.000 1.028 156 S HN 0.889 nan 8.310 nan 0.000 0.484 157 G N 2.659 111.482 108.800 0.039 0.000 2.483 157 G HA2 -0.327 3.632 3.960 -0.003 0.000 0.309 157 G HA3 -0.327 3.632 3.960 -0.003 0.000 0.309 157 G C 0.276 175.187 174.900 0.018 0.000 0.908 157 G CA 1.125 46.244 45.100 0.031 0.000 0.943 157 G HN 1.000 nan 8.290 nan 0.000 0.511 158 N N -1.734 116.972 118.700 0.010 0.000 2.291 158 N HA 0.338 5.076 4.740 -0.003 0.000 0.244 158 N C 0.164 175.644 175.510 -0.051 0.000 1.216 158 N CA 0.040 53.078 53.050 -0.020 0.000 0.879 158 N CB 0.845 39.314 38.487 -0.030 0.000 1.167 158 N HN 0.404 nan 8.380 nan 0.000 0.515 159 S N -0.480 115.218 115.700 -0.004 0.000 2.536 159 S HA 0.386 4.855 4.470 -0.003 0.000 0.271 159 S C -1.295 173.353 174.600 0.080 0.000 1.134 159 S CA -0.810 57.401 58.200 0.019 0.000 0.897 159 S CB 2.285 65.535 63.200 0.084 0.000 1.094 159 S HN 0.188 nan 8.310 nan 0.000 0.473 160 Q N 0.828 120.681 119.800 0.089 0.000 2.375 160 Q HA 0.480 4.818 4.340 -0.003 0.000 0.271 160 Q C -1.166 174.903 176.000 0.113 0.000 1.074 160 Q CA -0.660 55.194 55.803 0.085 0.000 0.808 160 Q CB 2.667 31.436 28.738 0.052 0.000 1.327 160 Q HN 0.737 nan 8.270 nan 0.000 0.441 161 E N 0.743 121.001 120.200 0.098 0.000 2.191 161 E HA 0.460 4.809 4.350 -0.003 0.000 0.274 161 E C -1.170 175.477 176.600 0.079 0.000 0.948 161 E CA -0.401 56.058 56.400 0.099 0.000 0.802 161 E CB 2.094 31.845 29.700 0.085 0.000 1.137 161 E HN 0.244 nan 8.360 nan 0.000 0.397 162 S N 1.786 117.538 115.700 0.086 0.000 2.532 162 S HA 0.472 4.940 4.470 -0.003 0.000 0.299 162 S C -1.129 173.523 174.600 0.088 0.000 1.105 162 S CA -0.663 57.582 58.200 0.074 0.000 1.018 162 S CB 1.057 64.296 63.200 0.065 0.000 1.021 162 S HN 0.245 nan 8.310 nan 0.000 0.483 163 V N 4.112 124.074 119.914 0.080 0.000 2.448 163 V HA 0.442 4.560 4.120 -0.003 0.000 0.295 163 V C 0.609 176.760 176.094 0.094 0.000 1.025 163 V CA -0.822 61.533 62.300 0.091 0.000 0.859 163 V CB 1.538 33.393 31.823 0.053 0.000 0.988 163 V HN 0.908 nan 8.190 nan 0.000 0.431 164 T N 3.556 118.171 114.554 0.102 0.000 2.908 164 T HA 0.074 4.423 4.350 -0.003 0.000 0.325 164 T C 0.174 174.956 174.700 0.137 0.000 1.092 164 T CA 0.428 62.583 62.100 0.092 0.000 1.125 164 T CB 0.473 69.373 68.868 0.054 0.000 1.016 164 T HN 0.808 nan 8.240 nan 0.000 0.550 165 E N 1.312 121.576 120.200 0.108 0.000 2.313 165 E HA 0.158 4.507 4.350 -0.003 0.000 0.272 165 E C -0.015 176.514 176.600 -0.118 0.000 1.038 165 E CA -0.375 56.101 56.400 0.127 0.000 0.863 165 E CB 0.691 30.530 29.700 0.231 0.000 1.060 165 E HN 0.504 nan 8.360 nan 0.000 0.402 166 Q N 2.280 121.778 119.800 -0.503 0.000 2.304 166 Q HA -0.111 4.227 4.340 -0.003 0.000 0.315 166 Q C -0.677 174.903 176.000 -0.700 0.000 1.075 166 Q CA 0.302 55.482 55.803 -1.038 0.000 0.988 166 Q CB 0.408 28.261 28.738 -1.475 0.000 1.146 166 Q HN 0.524 nan 8.270 nan 0.000 0.383 167 D N 0.968 121.075 120.400 -0.487 0.000 2.399 167 D HA -0.023 4.616 4.640 -0.003 0.000 0.241 167 D C 0.741 176.948 176.300 -0.154 0.000 1.133 167 D CA 0.591 54.451 54.000 -0.234 0.000 0.890 167 D CB 0.932 41.618 40.800 -0.190 0.000 1.201 167 D HN 0.565 nan 8.370 nan 0.000 0.432 168 S N 2.619 118.304 115.700 -0.025 0.000 2.436 168 S HA -0.045 4.424 4.470 -0.003 0.000 0.228 168 S C 1.444 176.049 174.600 0.009 0.000 1.014 168 S CA 0.448 58.675 58.200 0.045 0.000 0.950 168 S CB 0.059 63.310 63.200 0.085 0.000 0.784 168 S HN 0.422 nan 8.310 nan 0.000 0.504 169 K N 1.455 121.842 120.400 -0.021 0.000 2.054 169 K HA 0.009 4.327 4.320 -0.003 0.000 0.207 169 K C 1.613 178.184 176.600 -0.050 0.000 1.031 169 K CA 1.436 57.709 56.287 -0.023 0.000 0.952 169 K CB -0.240 32.249 32.500 -0.018 0.000 0.775 169 K HN 0.510 nan 8.250 nan 0.000 0.447 170 D N -0.863 119.493 120.400 -0.072 0.000 2.367 170 D HA 0.030 4.668 4.640 -0.003 0.000 0.207 170 D C 0.027 176.238 176.300 -0.149 0.000 1.034 170 D CA 0.178 54.124 54.000 -0.090 0.000 0.861 170 D CB 0.460 41.220 40.800 -0.066 0.000 0.943 170 D HN -0.009 nan 8.370 nan 0.000 0.515 171 S N -1.082 114.500 115.700 -0.196 0.000 3.482 171 S HA -0.179 4.289 4.470 -0.003 0.000 0.294 171 S C 0.544 174.917 174.600 -0.380 0.000 1.244 171 S CA 0.894 58.911 58.200 -0.306 0.000 0.911 171 S CB -2.734 60.306 63.200 -0.268 0.000 1.070 171 S HN 0.845 nan 8.310 nan 0.000 0.614 172 T N -1.026 113.343 114.554 -0.309 0.000 2.847 172 T HA 0.708 5.056 4.350 -0.003 0.000 0.279 172 T C -0.082 174.294 174.700 -0.540 0.000 0.984 172 T CA -0.472 61.461 62.100 -0.278 0.000 0.988 172 T CB 0.816 69.609 68.868 -0.125 0.000 1.040 172 T HN 0.216 nan 8.240 nan 0.000 0.528 173 Y N -0.743 119.289 120.300 -0.446 0.000 2.567 173 Y HA 0.646 5.195 4.550 -0.002 0.000 0.333 173 Y C 0.614 176.083 175.900 -0.719 0.000 1.106 173 Y CA -0.868 56.858 58.100 -0.625 0.000 1.157 173 Y CB 2.422 40.371 38.460 -0.851 0.000 1.277 173 Y HN 0.773 nan 8.280 nan 0.000 0.490 174 S N 1.345 116.942 115.700 -0.173 0.000 2.595 174 S HA 0.755 5.224 4.470 -0.003 0.000 0.281 174 S C -1.813 172.929 174.600 0.237 0.000 1.117 174 S CA -0.819 57.437 58.200 0.094 0.000 0.873 174 S CB 2.161 65.419 63.200 0.097 0.000 1.108 174 S HN 0.569 nan 8.310 nan 0.000 0.477 175 L N 1.974 123.413 121.223 0.361 0.000 2.513 175 L HA 0.707 5.045 4.340 -0.003 0.000 0.261 175 L C -1.147 175.839 176.870 0.193 0.000 0.945 175 L CA -0.200 54.804 54.840 0.274 0.000 0.848 175 L CB 1.983 44.249 42.059 0.345 0.000 1.334 175 L HN 0.796 nan 8.230 nan 0.000 0.407 176 S N 2.414 118.205 115.700 0.152 0.000 2.473 176 S HA 0.672 5.140 4.470 -0.003 0.000 0.307 176 S C -0.781 173.917 174.600 0.163 0.000 1.094 176 S CA -0.514 57.778 58.200 0.154 0.000 1.070 176 S CB 1.848 65.124 63.200 0.126 0.000 1.019 176 S HN 0.612 nan 8.310 nan 0.000 0.480 177 S N 2.279 118.108 115.700 0.216 0.000 2.454 177 S HA 0.662 5.131 4.470 -0.003 0.000 0.306 177 S C -0.763 174.105 174.600 0.448 0.000 1.100 177 S CA -0.477 57.910 58.200 0.312 0.000 1.087 177 S CB 0.815 64.200 63.200 0.307 0.000 1.019 177 S HN 0.824 nan 8.310 nan 0.000 0.480 178 T N 5.340 120.076 114.554 0.304 0.000 2.893 178 T HA 0.320 4.669 4.350 -0.003 0.000 0.324 178 T C -0.627 174.050 174.700 -0.037 0.000 1.082 178 T CA -0.410 61.780 62.100 0.150 0.000 0.983 178 T CB 0.599 69.509 68.868 0.069 0.000 1.005 178 T HN 0.473 nan 8.240 nan 0.000 0.475 179 L N 4.674 125.691 121.223 -0.343 0.000 2.283 179 L HA 0.422 4.761 4.340 -0.003 0.000 0.287 179 L C -0.035 176.611 176.870 -0.374 0.000 1.073 179 L CA 0.333 54.778 54.840 -0.658 0.000 0.822 179 L CB 0.169 41.281 42.059 -1.578 0.000 1.186 179 L HN 0.547 nan 8.230 nan 0.000 0.436 180 T N 6.342 120.760 114.554 -0.226 0.000 2.795 180 T HA 0.692 5.040 4.350 -0.003 0.000 0.282 180 T C -0.152 174.482 174.700 -0.111 0.000 0.980 180 T CA -0.449 61.562 62.100 -0.149 0.000 1.012 180 T CB 1.021 69.833 68.868 -0.093 0.000 0.936 180 T HN 0.451 nan 8.240 nan 0.000 0.457 181 L N 1.369 122.537 121.223 -0.091 0.000 2.397 181 L HA 0.628 4.967 4.340 -0.003 0.000 0.251 181 L C 0.379 177.244 176.870 -0.008 0.000 1.064 181 L CA -1.322 53.507 54.840 -0.018 0.000 0.859 181 L CB 2.171 44.263 42.059 0.054 0.000 1.468 181 L HN 0.719 nan 8.230 nan 0.000 0.411 182 S N -0.889 114.834 115.700 0.038 0.000 2.632 182 S HA 0.213 4.682 4.470 -0.003 0.000 0.267 182 S C 0.684 175.334 174.600 0.084 0.000 1.276 182 S CA -0.562 57.663 58.200 0.041 0.000 0.998 182 S CB 1.581 64.808 63.200 0.045 0.000 0.953 182 S HN 0.713 nan 8.310 nan 0.000 0.547 183 K N 0.716 121.156 120.400 0.067 0.000 2.057 183 K HA -0.135 4.184 4.320 -0.003 0.000 0.207 183 K C 2.168 178.864 176.600 0.160 0.000 1.049 183 K CA 1.423 57.780 56.287 0.116 0.000 0.931 183 K CB -0.903 31.640 32.500 0.072 0.000 0.714 183 K HN 0.790 nan 8.250 nan 0.000 0.440 184 A N 1.103 123.984 122.820 0.103 0.000 1.873 184 A HA -0.205 4.114 4.320 -0.003 0.000 0.215 184 A C 1.839 179.481 177.584 0.096 0.000 1.186 184 A CA 2.094 54.179 52.037 0.081 0.000 0.616 184 A CB -0.712 18.318 19.000 0.050 0.000 0.823 184 A HN 0.497 nan 8.150 nan 0.000 0.442 185 D N -2.331 118.145 120.400 0.127 0.000 2.144 185 D HA -0.173 4.465 4.640 -0.003 0.000 0.200 185 D C 1.706 178.173 176.300 0.278 0.000 0.978 185 D CA 1.326 55.427 54.000 0.168 0.000 0.833 185 D CB -0.191 40.705 40.800 0.160 0.000 0.961 185 D HN 0.573 nan 8.370 nan 0.000 0.470 186 Y N 0.958 121.352 120.300 0.158 0.000 2.242 186 Y HA -0.077 4.472 4.550 -0.002 0.000 0.291 186 Y C 1.723 177.760 175.900 0.228 0.000 1.137 186 Y CA 1.105 59.337 58.100 0.221 0.000 1.181 186 Y CB 0.211 38.711 38.460 0.067 0.000 0.989 186 Y HN -0.089 nan 8.280 nan 0.000 0.527 187 E N 0.285 120.534 120.200 0.082 0.000 2.511 187 E HA -0.106 4.242 4.350 -0.003 0.000 0.196 187 E C 0.986 177.533 176.600 -0.088 0.000 1.066 187 E CA 0.455 56.833 56.400 -0.037 0.000 0.871 187 E CB 0.223 29.952 29.700 0.047 0.000 0.863 187 E HN 0.213 nan 8.360 nan 0.000 0.520 188 K N 0.072 120.399 120.400 -0.121 0.000 2.399 188 K HA 0.119 4.438 4.320 -0.003 0.000 0.204 188 K C -0.890 175.354 176.600 -0.594 0.000 1.023 188 K CA 0.098 56.201 56.287 -0.306 0.000 1.127 188 K CB 0.119 32.426 32.500 -0.322 0.000 0.856 188 K HN 0.035 nan 8.250 nan 0.000 0.514 189 H N -1.501 117.497 119.070 -0.120 0.000 2.961 189 H HA 0.267 4.821 4.556 -0.003 0.000 0.371 189 H C 0.305 175.480 175.328 -0.256 0.000 1.190 189 H CA -0.812 55.107 56.048 -0.215 0.000 1.138 189 H CB 1.931 31.499 29.762 -0.323 0.000 1.816 189 H HN -0.077 nan 8.280 nan 0.000 0.551 190 K N 0.496 120.806 120.400 -0.151 0.000 2.306 190 K HA 0.230 4.548 4.320 -0.003 0.000 0.200 190 K C -0.322 176.144 176.600 -0.223 0.000 1.083 190 K CA 0.403 56.605 56.287 -0.141 0.000 0.959 190 K CB 0.629 33.075 32.500 -0.090 0.000 0.994 190 K HN 0.177 nan 8.250 nan 0.000 0.492 191 V N 2.907 122.627 119.914 -0.324 0.000 2.383 191 V HA 0.271 4.389 4.120 -0.003 0.000 0.275 191 V C -1.281 174.478 176.094 -0.558 0.000 1.036 191 V CA -0.576 61.525 62.300 -0.332 0.000 0.889 191 V CB 0.296 31.998 31.823 -0.202 0.000 0.985 191 V HN 0.139 nan 8.190 nan 0.000 0.459 192 Y N 2.946 122.990 120.300 -0.426 0.000 2.393 192 Y HA 0.778 5.328 4.550 -0.001 0.000 0.341 192 Y C 0.288 176.133 175.900 -0.092 0.000 0.988 192 Y CA -0.518 57.411 58.100 -0.285 0.000 1.078 192 Y CB 2.198 40.373 38.460 -0.476 0.000 1.203 192 Y HN 0.701 nan 8.280 nan 0.000 0.453 193 A N 1.699 124.682 122.820 0.271 0.000 2.517 193 A HA 0.684 5.002 4.320 -0.003 0.000 0.297 193 A C -1.215 176.442 177.584 0.123 0.000 1.050 193 A CA -0.820 51.322 52.037 0.176 0.000 0.694 193 A CB 0.286 19.313 19.000 0.045 0.000 1.277 193 A HN 0.958 nan 8.150 nan 0.000 0.400 194 c N 0.649 119.155 118.600 -0.157 0.000 2.382 194 c HA 0.856 5.425 4.570 -0.003 0.000 0.327 194 c C -0.202 173.702 174.090 -0.309 0.000 1.250 194 c CA -0.624 55.385 56.329 -0.532 0.000 1.707 194 c CB 0.675 42.494 42.510 -1.152 0.000 2.272 194 c HN 0.951 nan 8.230 nan 0.000 0.506 195 E N 2.386 122.422 120.200 -0.274 0.000 2.114 195 E HA 0.528 4.876 4.350 -0.003 0.000 0.266 195 E C -1.083 175.405 176.600 -0.187 0.000 0.896 195 E CA -0.342 55.952 56.400 -0.176 0.000 0.750 195 E CB 1.404 31.036 29.700 -0.113 0.000 1.121 195 E HN 0.729 nan 8.360 nan 0.000 0.413 196 V N 4.213 124.022 119.914 -0.176 0.000 2.432 196 V HA 0.284 4.402 4.120 -0.003 0.000 0.275 196 V C -0.069 175.952 176.094 -0.120 0.000 1.043 196 V CA -0.346 61.847 62.300 -0.178 0.000 0.925 196 V CB 1.548 33.249 31.823 -0.203 0.000 0.985 196 V HN 0.690 nan 8.190 nan 0.000 0.466 197 T N 4.453 118.946 114.554 -0.102 0.000 2.815 197 T HA 0.559 4.908 4.350 -0.003 0.000 0.289 197 T C -0.836 173.865 174.700 0.002 0.000 1.000 197 T CA -0.423 61.646 62.100 -0.052 0.000 0.958 197 T CB 0.807 69.645 68.868 -0.050 0.000 0.944 197 T HN 0.777 nan 8.240 nan 0.000 0.442 198 H N 0.981 119.980 119.070 -0.118 0.000 2.961 198 H HA 0.348 4.902 4.556 -0.003 0.000 0.371 198 H C 0.829 176.121 175.328 -0.059 0.000 1.190 198 H CA -0.780 55.200 56.048 -0.113 0.000 1.138 198 H CB 2.087 31.754 29.762 -0.159 0.000 1.816 198 H HN 0.537 nan 8.280 nan 0.000 0.551 199 Q N 2.203 121.633 119.800 -0.616 0.000 2.234 199 Q HA -0.103 4.236 4.340 -0.003 0.000 0.206 199 Q C 1.364 177.174 176.000 -0.318 0.000 0.980 199 Q CA 1.903 57.452 55.803 -0.423 0.000 0.869 199 Q CB -0.175 28.318 28.738 -0.408 0.000 0.912 199 Q HN 0.913 nan 8.270 nan 0.000 0.436 200 G N 1.802 110.362 108.800 -0.400 0.000 2.556 200 G HA2 -0.110 3.848 3.960 -0.003 0.000 0.215 200 G HA3 -0.110 3.848 3.960 -0.003 0.000 0.215 200 G C 0.771 175.680 174.900 0.014 0.000 1.258 200 G CA 0.642 45.726 45.100 -0.028 0.000 0.811 200 G HN 0.400 nan 8.290 nan 0.000 0.557 201 L N 1.095 122.350 121.223 0.052 0.000 2.461 201 L HA 0.325 4.663 4.340 -0.003 0.000 0.272 201 L C 1.380 178.245 176.870 -0.009 0.000 1.197 201 L CA 0.708 55.559 54.840 0.019 0.000 0.836 201 L CB 0.547 42.615 42.059 0.014 0.000 1.105 201 L HN 0.319 nan 8.230 nan 0.000 0.477 202 S N 1.078 116.771 115.700 -0.012 0.000 2.388 202 S HA -0.067 4.402 4.470 -0.003 0.000 0.223 202 S C 1.071 175.658 174.600 -0.022 0.000 1.034 202 S CA 0.478 58.667 58.200 -0.019 0.000 0.963 202 S CB -0.124 63.067 63.200 -0.015 0.000 0.827 202 S HN 0.743 nan 8.310 nan 0.000 0.481 203 S N 3.142 118.829 115.700 -0.023 0.000 2.448 203 S HA 0.502 4.971 4.470 -0.003 0.000 0.320 203 S C -2.954 171.625 174.600 -0.034 0.000 1.071 203 S CA -1.871 56.313 58.200 -0.027 0.000 1.113 203 S CB 0.205 63.390 63.200 -0.026 0.000 0.972 203 S HN 0.053 nan 8.310 nan 0.000 0.465 204 P HA -0.061 nan 4.420 nan 0.000 0.251 204 P C -0.389 176.877 177.300 -0.057 0.000 1.154 204 P CA 0.273 63.345 63.100 -0.048 0.000 0.805 204 P CB 0.089 31.760 31.700 -0.047 0.000 0.759 205 V N 4.949 124.822 119.914 -0.068 0.000 2.686 205 V HA 0.238 4.356 4.120 -0.003 0.000 0.295 205 V C 0.132 176.169 176.094 -0.095 0.000 1.055 205 V CA 0.565 62.818 62.300 -0.078 0.000 1.050 205 V CB 0.949 32.719 31.823 -0.088 0.000 0.984 205 V HN 0.511 nan 8.190 nan 0.000 0.482 206 T N 6.384 120.887 114.554 -0.084 0.000 2.841 206 T HA 0.571 4.919 4.350 -0.003 0.000 0.283 206 T C -0.886 173.768 174.700 -0.075 0.000 1.000 206 T CA -0.686 61.363 62.100 -0.085 0.000 0.977 206 T CB 1.661 70.492 68.868 -0.063 0.000 0.979 206 T HN 0.642 nan 8.240 nan 0.000 0.446 207 K N 1.709 122.064 120.400 -0.075 0.000 2.378 207 K HA 0.765 5.083 4.320 -0.003 0.000 0.252 207 K C -0.925 175.697 176.600 0.037 0.000 0.931 207 K CA -0.468 55.795 56.287 -0.040 0.000 0.794 207 K CB 1.529 33.981 32.500 -0.081 0.000 1.181 207 K HN 0.822 nan 8.250 nan 0.000 0.425 208 S N 1.628 117.386 115.700 0.097 0.000 2.596 208 S HA 0.832 5.300 4.470 -0.003 0.000 0.270 208 S C -1.247 173.519 174.600 0.276 0.000 1.155 208 S CA -0.988 57.312 58.200 0.168 0.000 0.827 208 S CB 0.848 64.081 63.200 0.056 0.000 1.130 208 S HN 0.547 nan 8.310 nan 0.000 0.467 209 F N -0.886 119.144 119.950 0.133 0.000 2.686 209 F HA 0.809 5.335 4.527 -0.002 0.000 0.311 209 F C -1.713 174.183 175.800 0.161 0.000 1.128 209 F CA -0.986 57.091 58.000 0.128 0.000 0.946 209 F CB 1.178 40.258 39.000 0.133 0.000 1.336 209 F HN 0.522 nan 8.300 nan 0.000 0.457 210 N N 1.697 120.523 118.700 0.211 0.000 2.314 210 N HA 0.394 5.133 4.740 -0.003 0.000 0.294 210 N C -0.907 174.757 175.510 0.257 0.000 1.029 210 N CA -0.886 52.226 53.050 0.104 0.000 0.845 210 N CB 2.377 40.903 38.487 0.064 0.000 1.321 210 N HN 0.877 nan 8.380 nan 0.000 0.481 211 R N 0.000 120.629 120.500 0.215 0.000 2.786 211 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 211 R CA 0.000 56.245 56.100 0.242 0.000 0.921 211 R CB 0.000 30.411 30.300 0.185 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535