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 1bj1_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITCSASQDIS NYLNWYQQKP GKAPKVLIYF DATA SEQUENCE TSSLHSGVPS RFSGSGSGTD FTLTISSLQP EDFATYYCQQ YSTVPWTFGQ DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGE 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 0.000 176.323 176.300 0.039 0.000 2.045 1 D CA 0.000 54.016 54.000 0.026 0.000 0.868 1 D CB 0.000 40.814 40.800 0.023 0.000 0.688 2 I N 1.565 122.165 120.570 0.050 0.000 2.648 2 I HA 0.105 4.283 4.170 0.014 0.000 0.284 2 I C 0.616 176.763 176.117 0.051 0.000 1.153 2 I CA 0.169 61.499 61.300 0.051 0.000 1.426 2 I CB 0.764 38.797 38.000 0.055 0.000 1.381 2 I HN 0.298 nan 8.210 nan 0.000 0.571 3 Q N 6.647 126.477 119.800 0.050 0.000 2.307 3 Q HA 0.439 4.788 4.340 0.014 0.000 0.262 3 Q C -1.264 174.770 176.000 0.057 0.000 0.961 3 Q CA -0.919 54.917 55.803 0.056 0.000 0.882 3 Q CB 1.264 30.035 28.738 0.054 0.000 1.264 3 Q HN 0.476 nan 8.270 nan 0.000 0.446 4 M N 2.662 122.299 119.600 0.062 0.000 2.238 4 M HA 0.372 4.860 4.480 0.014 0.000 0.350 4 M C -0.844 175.506 176.300 0.083 0.000 1.138 4 M CA -0.371 54.964 55.300 0.058 0.000 1.040 4 M CB 1.381 34.000 32.600 0.032 0.000 1.639 4 M HN 0.515 nan 8.290 nan 0.000 0.451 5 T N 3.331 117.938 114.554 0.089 0.000 2.864 5 T HA 0.424 4.783 4.350 0.014 0.000 0.299 5 T C -0.127 174.645 174.700 0.120 0.000 1.011 5 T CA -0.566 61.593 62.100 0.099 0.000 0.975 5 T CB 1.282 70.202 68.868 0.086 0.000 0.962 5 T HN 0.508 nan 8.240 nan 0.000 0.448 6 Q N 1.905 121.786 119.800 0.135 0.000 2.230 6 Q HA 0.693 5.042 4.340 0.014 0.000 0.248 6 Q C -0.269 175.816 176.000 0.142 0.000 0.915 6 Q CA -0.683 55.222 55.803 0.171 0.000 0.900 6 Q CB 1.394 30.250 28.738 0.196 0.000 1.229 6 Q HN 0.786 nan 8.270 nan 0.000 0.439 7 S N 1.119 116.910 115.700 0.151 0.000 2.543 7 S HA 0.617 5.096 4.470 0.014 0.000 0.271 7 S C -2.883 171.777 174.600 0.099 0.000 1.148 7 S CA -1.350 56.916 58.200 0.109 0.000 0.914 7 S CB 2.031 65.285 63.200 0.091 0.000 1.096 7 S HN 0.338 nan 8.310 nan 0.000 0.471 8 P HA 0.377 nan 4.420 nan 0.000 0.277 8 P C 0.421 177.765 177.300 0.073 0.000 1.271 8 P CA -0.492 62.649 63.100 0.067 0.000 0.795 8 P CB 0.930 32.662 31.700 0.053 0.000 1.101 9 S N -0.869 114.870 115.700 0.066 0.000 2.406 9 S HA 0.011 4.490 4.470 0.014 0.000 0.228 9 S C 0.918 175.555 174.600 0.062 0.000 1.020 9 S CA 0.987 59.224 58.200 0.063 0.000 0.965 9 S CB -0.315 62.920 63.200 0.059 0.000 0.798 9 S HN 0.767 nan 8.310 nan 0.000 0.488 10 S N 0.109 115.849 115.700 0.067 0.000 2.537 10 S HA 0.686 5.165 4.470 0.014 0.000 0.271 10 S C -1.275 173.371 174.600 0.077 0.000 1.148 10 S CA -1.203 57.044 58.200 0.079 0.000 0.868 10 S CB 1.667 64.918 63.200 0.086 0.000 1.115 10 S HN 0.274 nan 8.310 nan 0.000 0.461 11 L N -1.423 119.853 121.223 0.088 0.000 2.479 11 L HA 1.018 5.367 4.340 0.014 0.000 0.255 11 L C -0.652 176.278 176.870 0.101 0.000 1.026 11 L CA -0.685 54.201 54.840 0.077 0.000 0.842 11 L CB 1.704 43.794 42.059 0.051 0.000 1.444 11 L HN 0.795 nan 8.230 nan 0.000 0.409 12 S N 0.528 116.283 115.700 0.091 0.000 2.532 12 S HA 0.978 5.457 4.470 0.014 0.000 0.299 12 S C -0.862 173.785 174.600 0.078 0.000 1.105 12 S CA 0.327 58.593 58.200 0.110 0.000 1.018 12 S CB 1.284 64.560 63.200 0.127 0.000 1.021 12 S HN 1.511 nan 8.310 nan 0.000 0.483 13 A N 3.076 125.938 122.820 0.071 0.000 2.606 13 A HA 0.806 5.134 4.320 0.014 0.000 0.293 13 A C -0.519 177.078 177.584 0.022 0.000 1.082 13 A CA -0.731 51.328 52.037 0.037 0.000 0.685 13 A CB 1.453 20.462 19.000 0.015 0.000 1.284 13 A HN 0.743 nan 8.150 nan 0.000 0.408 14 S N -0.315 115.386 115.700 0.002 0.000 2.632 14 S HA 0.478 4.956 4.470 0.014 0.000 0.271 14 S C 0.227 174.811 174.600 -0.027 0.000 1.260 14 S CA -0.554 57.635 58.200 -0.018 0.000 1.010 14 S CB 1.369 64.557 63.200 -0.019 0.000 0.965 14 S HN 0.741 nan 8.310 nan 0.000 0.534 15 V N 2.222 122.114 119.914 -0.037 0.000 2.540 15 V HA 0.387 4.516 4.120 0.014 0.000 0.297 15 V C 1.427 177.497 176.094 -0.040 0.000 1.024 15 V CA 1.700 63.977 62.300 -0.039 0.000 1.105 15 V CB -0.080 31.718 31.823 -0.042 0.000 0.938 15 V HN 1.277 nan 8.190 nan 0.000 0.482 16 G N 4.116 112.888 108.800 -0.048 0.000 2.232 16 G HA2 -0.178 3.791 3.960 0.014 0.000 0.226 16 G HA3 -0.178 3.791 3.960 0.014 0.000 0.226 16 G C -0.031 174.837 174.900 -0.053 0.000 0.996 16 G CA -0.008 45.062 45.100 -0.050 0.000 0.626 16 G HN 0.655 nan 8.290 nan 0.000 0.509 17 D N 0.379 120.749 120.400 -0.050 0.000 2.357 17 D HA 0.485 5.133 4.640 0.014 0.000 0.242 17 D C 0.781 177.039 176.300 -0.070 0.000 1.153 17 D CA -0.145 53.825 54.000 -0.050 0.000 0.918 17 D CB 0.646 41.424 40.800 -0.037 0.000 1.181 17 D HN 0.401 nan 8.370 nan 0.000 0.435 18 R N 0.953 121.412 120.500 -0.069 0.000 2.349 18 R HA 0.490 4.839 4.340 0.014 0.000 0.299 18 R C -1.414 174.834 176.300 -0.086 0.000 1.027 18 R CA -0.532 55.516 56.100 -0.088 0.000 0.958 18 R CB 0.662 30.916 30.300 -0.076 0.000 1.047 18 R HN 0.169 nan 8.270 nan 0.000 0.468 19 V N 3.447 123.292 119.914 -0.116 0.000 2.588 19 V HA 0.371 4.500 4.120 0.014 0.000 0.304 19 V C -0.375 175.633 176.094 -0.144 0.000 1.042 19 V CA -0.652 61.577 62.300 -0.117 0.000 0.877 19 V CB 2.052 33.795 31.823 -0.132 0.000 0.996 19 V HN 0.976 nan 8.190 nan 0.000 0.425 20 T N 3.137 117.620 114.554 -0.117 0.000 2.841 20 T HA 0.801 5.159 4.350 0.014 0.000 0.285 20 T C -0.886 173.749 174.700 -0.108 0.000 0.991 20 T CA -0.475 61.549 62.100 -0.127 0.000 0.966 20 T CB 1.231 70.049 68.868 -0.083 0.000 0.962 20 T HN 0.327 nan 8.240 nan 0.000 0.438 21 I N 2.601 123.075 120.570 -0.160 0.000 2.493 21 I HA 0.460 4.639 4.170 0.014 0.000 0.298 21 I C 0.349 176.489 176.117 0.038 0.000 0.998 21 I CA -0.728 60.523 61.300 -0.082 0.000 1.137 21 I CB 2.398 40.304 38.000 -0.156 0.000 1.310 21 I HN 0.667 nan 8.210 nan 0.000 0.445 22 T N 3.958 118.611 114.554 0.165 0.000 2.925 22 T HA 0.437 4.796 4.350 0.014 0.000 0.285 22 T C -1.070 173.854 174.700 0.374 0.000 1.021 22 T CA -0.421 61.829 62.100 0.251 0.000 1.042 22 T CB 1.537 70.495 68.868 0.150 0.000 1.037 22 T HN 0.688 nan 8.240 nan 0.000 0.481 23 C N 2.164 121.698 119.300 0.391 0.000 2.608 23 C HA 0.814 5.282 4.460 0.014 0.000 0.325 23 C C -0.540 174.611 174.990 0.269 0.000 1.147 23 C CA -0.484 58.716 59.018 0.303 0.000 1.359 23 C CB 0.723 28.589 27.740 0.211 0.000 1.912 23 C HN 0.808 nan 8.230 nan 0.000 0.466 24 S N 3.628 119.441 115.700 0.188 0.000 2.605 24 S HA 0.805 5.283 4.470 0.014 0.000 0.308 24 S C -0.258 174.427 174.600 0.141 0.000 1.113 24 S CA 0.011 58.310 58.200 0.165 0.000 1.049 24 S CB 1.181 64.448 63.200 0.112 0.000 1.001 24 S HN 1.515 nan 8.310 nan 0.000 0.480 25 A N 2.851 125.772 122.820 0.168 0.000 2.304 25 A HA 0.558 4.887 4.320 0.014 0.000 0.301 25 A C 1.201 178.838 177.584 0.089 0.000 1.132 25 A CA -0.105 52.003 52.037 0.119 0.000 0.819 25 A CB 0.528 19.614 19.000 0.144 0.000 1.094 25 A HN 1.329 nan 8.150 nan 0.000 0.492 26 S N 0.536 116.277 115.700 0.068 0.000 2.555 26 S HA 0.065 4.544 4.470 0.014 0.000 0.230 26 S C 0.470 175.101 174.600 0.051 0.000 0.978 26 S CA 0.877 59.110 58.200 0.056 0.000 0.934 26 S CB -0.612 62.618 63.200 0.049 0.000 0.766 26 S HN 0.984 nan 8.310 nan 0.000 0.533 27 Q N -0.675 119.160 119.800 0.060 0.000 2.647 27 Q HA 0.355 4.704 4.340 0.014 0.000 0.283 27 Q C -2.069 173.971 176.000 0.067 0.000 0.943 27 Q CA -1.022 54.813 55.803 0.054 0.000 0.813 27 Q CB 0.171 28.937 28.738 0.048 0.000 1.477 27 Q HN 0.012 nan 8.270 nan 0.000 0.393 28 D N 1.822 122.256 120.400 0.057 0.000 2.472 28 D HA 0.060 4.709 4.640 0.014 0.000 0.248 28 D C 0.473 176.819 176.300 0.078 0.000 1.174 28 D CA 0.271 54.309 54.000 0.063 0.000 0.883 28 D CB 0.525 41.346 40.800 0.035 0.000 1.149 28 D HN 0.595 nan 8.370 nan 0.000 0.488 29 I N -0.048 120.586 120.570 0.106 0.000 4.009 29 I HA 0.230 4.408 4.170 0.014 0.000 0.331 29 I C 0.765 176.902 176.117 0.033 0.000 1.462 29 I CA -0.667 60.686 61.300 0.088 0.000 1.117 29 I CB -0.110 37.916 38.000 0.044 0.000 1.091 29 I HN 0.291 nan 8.210 nan 0.000 0.410 30 S N 2.594 118.306 115.700 0.020 0.000 4.150 30 S HA -0.303 4.176 4.470 0.014 0.000 0.575 30 S C 0.742 175.316 174.600 -0.044 0.000 1.878 30 S CA 1.782 59.923 58.200 -0.100 0.000 4.245 30 S CB -1.102 61.916 63.200 -0.304 0.000 0.231 30 S HN 0.706 nan 8.310 nan 0.000 0.469 31 N N 0.693 119.203 118.700 -0.316 0.000 2.235 31 N HA 0.280 5.029 4.740 0.014 0.000 0.231 31 N C -1.101 174.324 175.510 -0.141 0.000 1.177 31 N CA 0.082 53.034 53.050 -0.163 0.000 0.874 31 N CB 0.242 38.503 38.487 -0.377 0.000 1.097 31 N HN 0.433 nan 8.380 nan 0.000 0.518 32 Y N 1.156 121.347 120.300 -0.181 0.000 2.724 32 Y HA 0.361 4.919 4.550 0.014 0.000 0.354 32 Y C 0.113 175.586 175.900 -0.711 0.000 1.270 32 Y CA -0.663 56.978 58.100 -0.766 0.000 1.902 32 Y CB -0.391 37.464 38.460 -1.008 0.000 1.981 32 Y HN 0.006 nan 8.280 nan 0.000 0.428 33 L N 1.828 122.930 121.223 -0.202 0.000 2.431 33 L HA 0.599 4.947 4.340 0.014 0.000 0.266 33 L C -1.271 175.553 176.870 -0.077 0.000 0.978 33 L CA -0.445 54.208 54.840 -0.312 0.000 0.822 33 L CB 1.513 43.032 42.059 -0.901 0.000 1.310 33 L HN 0.151 nan 8.230 nan 0.000 0.409 34 N N 2.895 121.510 118.700 -0.142 0.000 2.328 34 N HA 0.516 5.265 4.740 0.014 0.000 0.299 34 N C -1.870 173.475 175.510 -0.274 0.000 1.179 34 N CA -0.294 52.684 53.050 -0.121 0.000 0.793 34 N CB 1.682 40.096 38.487 -0.123 0.000 1.366 34 N HN 0.513 nan 8.380 nan 0.000 0.493 35 W N 0.494 121.706 121.300 -0.147 0.000 2.785 35 W HA 0.470 5.137 4.660 0.012 0.000 0.333 35 W C -0.824 175.560 176.519 -0.225 0.000 1.062 35 W CA -0.520 56.809 57.345 -0.027 0.000 1.233 35 W CB 1.060 30.541 29.460 0.035 0.000 1.413 35 W HN 0.364 nan 8.180 nan 0.000 0.489 36 Y N 1.052 121.597 120.300 0.408 0.000 2.562 36 Y HA 0.437 4.996 4.550 0.015 0.000 0.343 36 Y C -0.144 175.860 175.900 0.174 0.000 1.025 36 Y CA -1.334 56.906 58.100 0.233 0.000 1.082 36 Y CB 2.238 40.828 38.460 0.216 0.000 1.264 36 Y HN 0.265 nan 8.280 nan 0.000 0.478 37 Q N 2.339 122.219 119.800 0.134 0.000 2.330 37 Q HA 0.353 4.701 4.340 0.014 0.000 0.269 37 Q C -1.642 174.282 176.000 -0.128 0.000 1.022 37 Q CA -0.845 54.828 55.803 -0.216 0.000 0.796 37 Q CB 1.985 30.552 28.738 -0.286 0.000 1.271 37 Q HN 0.805 nan 8.270 nan 0.000 0.450 38 Q N 3.717 123.404 119.800 -0.188 0.000 2.325 38 Q HA 0.394 4.743 4.340 0.014 0.000 0.270 38 Q C -1.400 174.487 176.000 -0.188 0.000 1.020 38 Q CA -0.503 55.239 55.803 -0.101 0.000 0.785 38 Q CB 1.504 30.260 28.738 0.029 0.000 1.259 38 Q HN 0.480 nan 8.270 nan 0.000 0.452 39 K N 3.633 123.949 120.400 -0.139 0.000 2.095 39 K HA 0.474 4.802 4.320 0.014 0.000 0.252 39 K C -2.502 174.057 176.600 -0.069 0.000 0.977 39 K CA -2.083 54.118 56.287 -0.143 0.000 0.900 39 K CB 1.043 33.496 32.500 -0.077 0.000 1.060 39 K HN 0.441 nan 8.250 nan 0.000 0.449 40 P HA -0.094 nan 4.420 nan 0.000 0.258 40 P C 0.374 177.693 177.300 0.031 0.000 1.172 40 P CA 1.168 64.294 63.100 0.045 0.000 0.762 40 P CB 0.185 31.973 31.700 0.147 0.000 0.764 41 G N 2.148 110.959 108.800 0.018 0.000 2.184 41 G HA2 -0.274 3.695 3.960 0.014 0.000 0.264 41 G HA3 -0.274 3.695 3.960 0.014 0.000 0.264 41 G C 0.120 175.016 174.900 -0.005 0.000 0.975 41 G CA 0.118 45.223 45.100 0.009 0.000 0.642 41 G HN 0.534 nan 8.290 nan 0.000 0.536 42 K N -0.123 120.269 120.400 -0.014 0.000 2.306 42 K HA 0.796 5.125 4.320 0.014 0.000 0.236 42 K C 0.437 177.014 176.600 -0.038 0.000 1.013 42 K CA -0.360 55.913 56.287 -0.022 0.000 0.857 42 K CB 1.815 34.304 32.500 -0.018 0.000 1.214 42 K HN 0.452 nan 8.250 nan 0.000 0.449 43 A N 1.779 124.575 122.820 -0.040 0.000 2.351 43 A HA 0.392 4.721 4.320 0.014 0.000 0.257 43 A C -2.283 175.270 177.584 -0.051 0.000 1.087 43 A CA -1.128 50.873 52.037 -0.059 0.000 0.798 43 A CB -0.430 18.539 19.000 -0.051 0.000 1.033 43 A HN 0.373 nan 8.150 nan 0.000 0.488 44 P HA 0.185 nan 4.420 nan 0.000 0.269 44 P C -0.627 176.714 177.300 0.068 0.000 1.217 44 P CA 0.041 63.131 63.100 -0.017 0.000 0.783 44 P CB 0.416 32.032 31.700 -0.139 0.000 0.898 45 K N 1.620 122.101 120.400 0.134 0.000 2.471 45 K HA 0.379 4.707 4.320 0.014 0.000 0.252 45 K C -1.226 175.440 176.600 0.110 0.000 0.938 45 K CA -0.901 55.441 56.287 0.092 0.000 0.796 45 K CB 1.771 34.272 32.500 0.002 0.000 1.161 45 K HN 0.184 nan 8.250 nan 0.000 0.425 46 V N 6.879 126.787 119.914 -0.010 0.000 2.521 46 V HA 0.082 4.211 4.120 0.014 0.000 0.286 46 V C 0.710 176.666 176.094 -0.229 0.000 1.034 46 V CA 0.326 62.432 62.300 -0.323 0.000 1.045 46 V CB 0.500 32.042 31.823 -0.468 0.000 0.974 46 V HN 0.870 nan 8.190 nan 0.000 0.480 47 L N 6.291 127.408 121.223 -0.177 0.000 2.347 47 L HA 0.427 4.776 4.340 0.014 0.000 0.196 47 L C 0.132 177.024 176.870 0.038 0.000 1.072 47 L CA 0.433 55.213 54.840 -0.100 0.000 0.817 47 L CB 0.219 42.154 42.059 -0.206 0.000 1.029 47 L HN 0.446 nan 8.230 nan 0.000 0.478 48 I N -0.830 119.782 120.570 0.070 0.000 2.647 48 I HA 0.276 4.455 4.170 0.014 0.000 0.295 48 I C -1.238 174.979 176.117 0.166 0.000 1.078 48 I CA -0.688 60.686 61.300 0.122 0.000 1.048 48 I CB 2.261 40.365 38.000 0.174 0.000 1.239 48 I HN -0.039 nan 8.210 nan 0.000 0.421 49 Y N 3.859 124.223 120.300 0.106 0.000 2.545 49 Y HA 0.675 5.233 4.550 0.014 0.000 0.348 49 Y C -0.232 175.850 175.900 0.304 0.000 1.002 49 Y CA -2.047 56.125 58.100 0.119 0.000 1.039 49 Y CB 0.732 39.207 38.460 0.026 0.000 1.271 49 Y HN 0.504 nan 8.280 nan 0.000 0.467 50 F N 2.239 122.367 119.950 0.296 0.000 3.039 50 F HA -0.321 4.209 4.527 0.006 0.000 0.287 50 F C 0.825 176.682 175.800 0.095 0.000 0.956 50 F CA 1.379 59.532 58.000 0.255 0.000 0.971 50 F CB -1.773 37.381 39.000 0.256 0.000 0.943 50 F HN 1.021 nan 8.300 nan 0.000 0.766 51 T N -1.634 112.986 114.554 0.109 0.000 12.209 51 T HA -0.326 4.032 4.350 0.014 0.000 0.417 51 T C 0.996 175.753 174.700 0.095 0.000 1.458 51 T CA 3.092 65.241 62.100 0.082 0.000 2.409 51 T CB -1.340 67.543 68.868 0.024 0.000 2.842 51 T HN 1.538 nan 8.240 nan 0.000 0.841 52 S N -0.893 114.784 115.700 -0.039 0.000 2.993 52 S HA 0.482 4.960 4.470 0.014 0.000 0.257 52 S C -0.022 174.516 174.600 -0.104 0.000 0.997 52 S CA -0.075 58.101 58.200 -0.040 0.000 1.191 52 S CB 0.923 64.093 63.200 -0.051 0.000 1.143 52 S HN 0.396 nan 8.310 nan 0.000 0.655 53 S N 2.580 118.145 115.700 -0.225 0.000 2.465 53 S HA 0.415 4.894 4.470 0.014 0.000 0.279 53 S C -0.123 174.269 174.600 -0.346 0.000 1.201 53 S CA -0.557 57.426 58.200 -0.362 0.000 1.053 53 S CB 0.681 63.491 63.200 -0.650 0.000 0.953 53 S HN 0.516 nan 8.310 nan 0.000 0.488 54 L N 4.470 125.623 121.223 -0.117 0.000 2.367 54 L HA 0.165 4.514 4.340 0.014 0.000 0.275 54 L C 0.955 177.897 176.870 0.119 0.000 1.129 54 L CA -0.238 54.615 54.840 0.021 0.000 0.839 54 L CB 0.424 42.513 42.059 0.050 0.000 1.133 54 L HN 0.719 nan 8.230 nan 0.000 0.453 55 H N 3.377 122.529 119.070 0.138 0.000 2.707 55 H HA 0.037 4.601 4.556 0.014 0.000 0.359 55 H C 0.044 175.449 175.328 0.128 0.000 1.113 55 H CA -0.385 55.805 56.048 0.236 0.000 1.422 55 H CB 1.360 31.231 29.762 0.182 0.000 1.443 55 H HN 0.700 nan 8.280 nan 0.000 0.591 56 S N 2.188 117.659 115.700 -0.383 0.000 2.552 56 S HA 0.168 4.646 4.470 0.014 0.000 0.289 56 S C 1.197 175.777 174.600 -0.033 0.000 1.304 56 S CA 0.315 58.401 58.200 -0.191 0.000 1.063 56 S CB 0.418 63.471 63.200 -0.245 0.000 0.848 56 S HN 1.023 nan 8.310 nan 0.000 0.499 57 G N 1.513 110.333 108.800 0.033 0.000 2.157 57 G HA2 -0.202 3.767 3.960 0.014 0.000 0.248 57 G HA3 -0.202 3.767 3.960 0.014 0.000 0.248 57 G C -0.045 174.921 174.900 0.110 0.000 0.979 57 G CA -0.054 45.092 45.100 0.075 0.000 0.650 57 G HN 1.256 nan 8.290 nan 0.000 0.529 58 V N 1.580 121.570 119.914 0.127 0.000 2.472 58 V HA 0.527 4.656 4.120 0.014 0.000 0.290 58 V C -1.543 174.664 176.094 0.188 0.000 1.037 58 V CA -1.679 60.712 62.300 0.151 0.000 0.908 58 V CB 1.648 33.549 31.823 0.129 0.000 0.985 58 V HN 0.115 nan 8.190 nan 0.000 0.454 59 P HA 0.085 nan 4.420 nan 0.000 0.268 59 P C 0.825 178.243 177.300 0.196 0.000 1.205 59 P CA -0.005 63.224 63.100 0.214 0.000 0.771 59 P CB 0.548 32.383 31.700 0.225 0.000 0.858 60 S N 2.886 118.637 115.700 0.084 0.000 2.537 60 S HA -0.186 4.292 4.470 0.014 0.000 0.240 60 S C 1.404 175.994 174.600 -0.017 0.000 0.981 60 S CA 0.518 58.744 58.200 0.043 0.000 0.948 60 S CB -0.710 62.499 63.200 0.015 0.000 0.759 60 S HN 0.566 nan 8.310 nan 0.000 0.531 61 R N -0.231 120.207 120.500 -0.104 0.000 2.280 61 R HA 0.172 4.521 4.340 0.014 0.000 0.207 61 R C -0.542 175.548 176.300 -0.351 0.000 1.043 61 R CA 0.261 56.209 56.100 -0.253 0.000 1.006 61 R CB -0.478 29.609 30.300 -0.354 0.000 0.885 61 R HN 0.365 nan 8.270 nan 0.000 0.467 62 F N 2.040 121.961 119.950 -0.047 0.000 2.410 62 F HA 0.334 4.869 4.527 0.013 0.000 0.349 62 F C 0.351 176.104 175.800 -0.078 0.000 1.117 62 F CA -0.440 57.515 58.000 -0.074 0.000 1.104 62 F CB 1.674 40.655 39.000 -0.033 0.000 1.122 62 F HN 0.083 nan 8.300 nan 0.000 0.483 63 S N 1.589 117.320 115.700 0.052 0.000 2.556 63 S HA 0.931 5.410 4.470 0.014 0.000 0.271 63 S C -0.723 173.846 174.600 -0.051 0.000 1.135 63 S CA -0.820 57.380 58.200 0.000 0.000 0.858 63 S CB 1.806 64.990 63.200 -0.027 0.000 1.114 63 S HN 0.902 nan 8.310 nan 0.000 0.468 64 G N 0.336 109.129 108.800 -0.011 0.000 2.524 64 G HA2 0.731 4.700 3.960 0.014 0.000 0.310 64 G HA3 0.731 4.700 3.960 0.014 0.000 0.310 64 G C -0.683 174.259 174.900 0.071 0.000 1.279 64 G CA -0.391 44.729 45.100 0.033 0.000 0.974 64 G HN 1.537 nan 8.290 nan 0.000 0.484 65 S N -0.327 115.445 115.700 0.120 0.000 2.685 65 S HA 0.974 5.453 4.470 0.014 0.000 0.282 65 S C 0.071 174.752 174.600 0.134 0.000 1.159 65 S CA 0.228 58.475 58.200 0.079 0.000 0.833 65 S CB 1.771 64.979 63.200 0.013 0.000 1.151 65 S HN 2.662 nan 8.310 nan 0.000 0.485 66 G N -0.061 108.733 108.800 -0.011 0.000 2.408 66 G HA2 0.458 4.426 3.960 0.014 0.000 0.682 66 G HA3 0.458 4.426 3.960 0.014 0.000 0.682 66 G C -0.524 174.153 174.900 -0.372 0.000 1.303 66 G CA 0.229 45.189 45.100 -0.233 0.000 0.966 66 G HN 2.579 nan 8.290 nan 0.000 0.560 67 S N -1.553 113.654 115.700 -0.821 0.000 2.680 67 S HA 0.818 5.297 4.470 0.014 0.000 0.284 67 S C 1.040 175.315 174.600 -0.542 0.000 1.055 67 S CA 0.778 58.661 58.200 -0.527 0.000 0.849 67 S CB 1.092 64.155 63.200 -0.228 0.000 1.068 67 S HN 3.287 nan 8.310 nan 0.000 0.453 68 G N 1.940 110.625 108.800 -0.192 0.000 3.487 68 G HA2 -0.276 3.693 3.960 0.014 0.000 0.295 68 G HA3 -0.276 3.693 3.960 0.014 0.000 0.295 68 G C 0.841 175.754 174.900 0.022 0.000 1.454 68 G CA 1.287 46.336 45.100 -0.084 0.000 1.039 68 G HN 2.370 nan 8.290 nan 0.000 0.624 69 T N -2.247 112.261 114.554 -0.078 0.000 3.043 69 T HA 0.470 4.828 4.350 0.014 0.000 0.272 69 T C -0.206 174.505 174.700 0.018 0.000 0.990 69 T CA 0.964 63.101 62.100 0.063 0.000 0.897 69 T CB 0.803 69.693 68.868 0.037 0.000 1.111 69 T HN 0.483 nan 8.240 nan 0.000 0.529 70 D N 0.862 121.066 120.400 -0.327 0.000 2.629 70 D HA 0.587 5.235 4.640 0.014 0.000 0.250 70 D C -1.316 174.623 176.300 -0.601 0.000 1.126 70 D CA -0.263 53.587 54.000 -0.250 0.000 0.852 70 D CB 1.790 42.498 40.800 -0.154 0.000 1.335 70 D HN 0.196 nan 8.370 nan 0.000 0.518 71 F N -0.049 119.964 119.950 0.105 0.000 2.629 71 F HA 0.555 5.089 4.527 0.012 0.000 0.316 71 F C 0.348 176.323 175.800 0.291 0.000 1.081 71 F CA -0.592 57.519 58.000 0.186 0.000 0.954 71 F CB 2.425 41.543 39.000 0.196 0.000 1.337 71 F HN -0.086 nan 8.300 nan 0.000 0.474 72 T N 2.390 117.229 114.554 0.475 0.000 2.952 72 T HA 0.519 4.878 4.350 0.014 0.000 0.305 72 T C -1.816 172.866 174.700 -0.029 0.000 1.064 72 T CA -0.446 61.791 62.100 0.229 0.000 1.008 72 T CB 1.867 70.779 68.868 0.073 0.000 1.078 72 T HN 0.472 nan 8.240 nan 0.000 0.459 73 L N 2.950 123.881 121.223 -0.486 0.000 2.317 73 L HA 0.802 5.151 4.340 0.014 0.000 0.281 73 L C -0.516 176.099 176.870 -0.425 0.000 1.024 73 L CA 0.258 54.608 54.840 -0.816 0.000 0.810 73 L CB 1.618 42.707 42.059 -1.617 0.000 1.240 73 L HN 0.657 nan 8.230 nan 0.000 0.427 74 T N 6.179 120.563 114.554 -0.284 0.000 2.848 74 T HA 0.593 4.951 4.350 0.014 0.000 0.285 74 T C -0.407 174.170 174.700 -0.205 0.000 0.995 74 T CA -0.166 61.809 62.100 -0.208 0.000 0.970 74 T CB 1.067 69.849 68.868 -0.143 0.000 0.976 74 T HN 0.430 nan 8.240 nan 0.000 0.441 75 I N 3.028 123.449 120.570 -0.249 0.000 2.359 75 I HA 0.190 4.369 4.170 0.014 0.000 0.284 75 I C 1.613 177.574 176.117 -0.259 0.000 1.018 75 I CA -0.583 60.503 61.300 -0.357 0.000 1.173 75 I CB 1.576 39.345 38.000 -0.385 0.000 1.326 75 I HN 0.774 nan 8.210 nan 0.000 0.462 76 S N 2.828 118.384 115.700 -0.240 0.000 2.419 76 S HA -0.085 4.394 4.470 0.014 0.000 0.233 76 S C 0.914 175.427 174.600 -0.145 0.000 1.016 76 S CA 0.565 58.666 58.200 -0.164 0.000 0.974 76 S CB 0.042 63.160 63.200 -0.136 0.000 0.786 76 S HN 0.565 nan 8.310 nan 0.000 0.492 77 S N 0.414 116.010 115.700 -0.173 0.000 2.609 77 S HA 0.479 4.957 4.470 0.014 0.000 0.250 77 S C -1.020 173.491 174.600 -0.148 0.000 1.112 77 S CA -0.820 57.301 58.200 -0.132 0.000 1.102 77 S CB 0.666 63.801 63.200 -0.108 0.000 1.124 77 S HN 0.437 nan 8.310 nan 0.000 0.460 78 L N 5.021 126.172 121.223 -0.120 0.000 2.499 78 L HA 0.382 4.730 4.340 0.014 0.000 0.273 78 L C -0.062 176.772 176.870 -0.060 0.000 1.195 78 L CA 1.071 55.854 54.840 -0.095 0.000 0.882 78 L CB 0.510 42.535 42.059 -0.057 0.000 1.133 78 L HN 0.585 nan 8.230 nan 0.000 0.483 79 Q N 6.701 126.477 119.800 -0.039 0.000 2.297 79 Q HA 0.413 4.762 4.340 0.014 0.000 0.268 79 Q C -1.807 174.212 176.000 0.032 0.000 1.045 79 Q CA -1.978 53.819 55.803 -0.009 0.000 0.861 79 Q CB 1.144 29.879 28.738 -0.006 0.000 1.344 79 Q HN 0.418 nan 8.270 nan 0.000 0.452 80 P HA -0.198 nan 4.420 nan 0.000 0.218 80 P C 0.720 178.075 177.300 0.092 0.000 1.148 80 P CA 1.423 64.543 63.100 0.035 0.000 0.822 80 P CB 0.309 32.005 31.700 -0.006 0.000 0.784 81 E N -0.207 120.051 120.200 0.096 0.000 2.516 81 E HA -0.114 4.245 4.350 0.014 0.000 0.199 81 E C 0.304 177.013 176.600 0.182 0.000 1.069 81 E CA 0.642 57.119 56.400 0.129 0.000 0.876 81 E CB -0.765 28.997 29.700 0.103 0.000 0.843 81 E HN 0.232 nan 8.360 nan 0.000 0.530 82 D N 0.775 121.299 120.400 0.206 0.000 2.339 82 D HA 0.019 4.668 4.640 0.014 0.000 0.217 82 D C -0.031 176.449 176.300 0.299 0.000 1.050 82 D CA -0.142 54.032 54.000 0.290 0.000 0.856 82 D CB -0.456 40.499 40.800 0.258 0.000 0.922 82 D HN 0.167 nan 8.370 nan 0.000 0.518 83 F N 2.089 122.120 119.950 0.135 0.000 2.571 83 F HA 0.336 4.871 4.527 0.015 0.000 0.384 83 F C 0.187 176.037 175.800 0.083 0.000 1.058 83 F CA -0.526 57.541 58.000 0.112 0.000 1.200 83 F CB 0.177 39.206 39.000 0.049 0.000 1.077 83 F HN 0.009 nan 8.300 nan 0.000 0.558 84 A N 3.665 126.059 122.820 -0.710 0.000 2.375 84 A HA 0.585 4.914 4.320 0.014 0.000 0.299 84 A C -1.089 176.187 177.584 -0.513 0.000 1.044 84 A CA -0.695 50.900 52.037 -0.738 0.000 0.585 84 A CB 0.487 19.117 19.000 -0.616 0.000 1.438 84 A HN 0.602 nan 8.150 nan 0.000 0.574 85 T N 0.815 115.059 114.554 -0.517 0.000 2.824 85 T HA 0.650 5.009 4.350 0.014 0.000 0.282 85 T C -1.595 172.792 174.700 -0.522 0.000 0.993 85 T CA 0.109 61.989 62.100 -0.368 0.000 0.967 85 T CB 0.580 69.255 68.868 -0.322 0.000 0.960 85 T HN 0.388 nan 8.240 nan 0.000 0.441 86 Y N 1.830 122.024 120.300 -0.178 0.000 2.360 86 Y HA 0.593 5.151 4.550 0.014 0.000 0.337 86 Y C -0.464 175.429 175.900 -0.011 0.000 1.039 86 Y CA -0.924 57.186 58.100 0.016 0.000 1.109 86 Y CB 1.064 39.575 38.460 0.085 0.000 1.201 86 Y HN 0.578 nan 8.280 nan 0.000 0.458 87 Y N 1.372 121.945 120.300 0.455 0.000 2.499 87 Y HA 0.569 5.127 4.550 0.014 0.000 0.347 87 Y C -0.052 176.102 175.900 0.424 0.000 0.987 87 Y CA -1.407 56.934 58.100 0.401 0.000 1.044 87 Y CB 1.544 40.177 38.460 0.287 0.000 1.245 87 Y HN 0.753 nan 8.280 nan 0.000 0.461 88 C N 1.627 121.090 119.300 0.272 0.000 2.397 88 C HA 0.827 5.296 4.460 0.014 0.000 0.343 88 C C -0.729 174.230 174.990 -0.052 0.000 1.188 88 C CA -0.624 58.222 59.018 -0.287 0.000 1.992 88 C CB 1.420 28.608 27.740 -0.920 0.000 2.358 88 C HN 0.879 nan 8.230 nan 0.000 0.518 89 Q N 1.758 121.432 119.800 -0.210 0.000 2.284 89 Q HA 0.450 4.799 4.340 0.014 0.000 0.269 89 Q C -1.508 174.323 176.000 -0.281 0.000 1.026 89 Q CA -0.027 55.581 55.803 -0.326 0.000 0.831 89 Q CB 2.273 30.760 28.738 -0.418 0.000 1.322 89 Q HN 0.986 nan 8.270 nan 0.000 0.419 90 Q N 2.171 121.820 119.800 -0.252 0.000 2.230 90 Q HA 0.377 4.726 4.340 0.014 0.000 0.253 90 Q C -1.008 174.884 176.000 -0.181 0.000 0.919 90 Q CA -0.348 55.334 55.803 -0.202 0.000 0.908 90 Q CB 0.729 29.382 28.738 -0.141 0.000 1.245 90 Q HN 0.647 nan 8.270 nan 0.000 0.437 91 Y N 0.015 120.076 120.300 -0.398 0.000 2.672 91 Y HA 0.510 5.067 4.550 0.012 0.000 0.272 91 Y C 0.830 176.488 175.900 -0.403 0.000 1.055 91 Y CA -0.526 57.045 58.100 -0.883 0.000 1.151 91 Y CB 0.155 37.850 38.460 -1.275 0.000 1.190 91 Y HN 0.662 nan 8.280 nan 0.000 0.574 92 S N 0.969 116.593 115.700 -0.127 0.000 2.371 92 S HA 0.066 4.545 4.470 0.014 0.000 0.221 92 S C 0.836 175.548 174.600 0.186 0.000 1.036 92 S CA 1.295 59.510 58.200 0.025 0.000 0.965 92 S CB -0.248 63.013 63.200 0.101 0.000 0.845 92 S HN 0.682 nan 8.310 nan 0.000 0.475 93 T N 0.279 115.015 114.554 0.304 0.000 2.933 93 T HA 0.627 4.985 4.350 0.014 0.000 0.305 93 T C -0.532 174.287 174.700 0.199 0.000 1.092 93 T CA -0.562 61.677 62.100 0.231 0.000 1.008 93 T CB 1.369 70.300 68.868 0.105 0.000 1.102 93 T HN 0.421 nan 8.240 nan 0.000 0.469 94 V N 1.126 120.965 119.914 -0.125 0.000 2.715 94 V HA 0.638 4.766 4.120 0.014 0.000 0.299 94 V C -1.920 174.054 176.094 -0.201 0.000 1.054 94 V CA -1.453 60.569 62.300 -0.464 0.000 1.077 94 V CB -0.272 31.154 31.823 -0.661 0.000 0.972 94 V HN 0.954 nan 8.190 nan 0.000 0.484 95 P HA 0.235 nan 4.420 nan 0.000 0.278 95 P C -0.414 176.874 177.300 -0.021 0.000 1.238 95 P CA -0.582 62.372 63.100 -0.244 0.000 0.794 95 P CB 0.574 32.200 31.700 -0.122 0.000 0.955 96 W N 1.426 122.690 121.300 -0.059 0.000 2.193 96 W HA 0.234 4.903 4.660 0.016 0.000 0.338 96 W C 0.743 177.173 176.519 -0.149 0.000 1.310 96 W CA -0.470 56.801 57.345 -0.123 0.000 1.243 96 W CB 0.516 29.876 29.460 -0.166 0.000 1.165 96 W HN 0.340 nan 8.180 nan 0.000 0.566 97 T N -0.155 114.424 114.554 0.042 0.000 2.909 97 T HA 0.648 5.007 4.350 0.014 0.000 0.299 97 T C -0.981 173.632 174.700 -0.145 0.000 1.073 97 T CA -0.980 61.130 62.100 0.016 0.000 0.999 97 T CB 1.463 70.376 68.868 0.074 0.000 1.098 97 T HN 0.153 nan 8.240 nan 0.000 0.477 98 F N 0.295 120.263 119.950 0.030 0.000 2.541 98 F HA 0.762 5.298 4.527 0.016 0.000 0.331 98 F C 1.239 177.080 175.800 0.069 0.000 1.057 98 F CA -0.649 57.367 58.000 0.026 0.000 0.975 98 F CB 1.312 40.294 39.000 -0.031 0.000 1.246 98 F HN 0.991 nan 8.300 nan 0.000 0.484 99 G N -0.348 108.652 108.800 0.332 0.000 2.580 99 G HA2 0.397 4.366 3.960 0.014 0.000 0.278 99 G HA3 0.397 4.366 3.960 0.014 0.000 0.278 99 G C -0.178 174.923 174.900 0.334 0.000 1.212 99 G CA -0.556 44.694 45.100 0.251 0.000 0.939 99 G HN 0.602 nan 8.290 nan 0.000 0.513 100 Q N -0.584 119.357 119.800 0.236 0.000 2.444 100 Q HA 0.387 4.735 4.340 0.014 0.000 0.206 100 Q C 1.069 177.178 176.000 0.183 0.000 0.948 100 Q CA 0.150 56.091 55.803 0.230 0.000 0.946 100 Q CB -0.362 28.462 28.738 0.144 0.000 1.027 100 Q HN 1.462 nan 8.270 nan 0.000 0.513 101 G N -0.548 108.282 108.800 0.051 0.000 2.692 101 G HA2 -0.056 3.912 3.960 0.014 0.000 0.686 101 G HA3 -0.056 3.912 3.960 0.014 0.000 0.686 101 G C -0.753 174.078 174.900 -0.115 0.000 1.243 101 G CA -0.487 44.396 45.100 -0.363 0.000 0.782 101 G HN 0.126 nan 8.290 nan 0.000 0.625 102 T N 1.778 116.278 114.554 -0.090 0.000 2.881 102 T HA 0.507 4.866 4.350 0.014 0.000 0.291 102 T C 0.095 174.826 174.700 0.053 0.000 0.990 102 T CA -0.629 61.495 62.100 0.038 0.000 0.976 102 T CB 1.648 70.583 68.868 0.112 0.000 0.970 102 T HN 0.673 nan 8.240 nan 0.000 0.438 103 K N 3.386 123.816 120.400 0.051 0.000 2.267 103 K HA 0.484 4.813 4.320 0.014 0.000 0.282 103 K C -0.707 175.979 176.600 0.143 0.000 1.078 103 K CA -0.465 55.864 56.287 0.069 0.000 0.903 103 K CB 0.506 33.051 32.500 0.076 0.000 1.111 103 K HN 0.341 nan 8.250 nan 0.000 0.475 104 V N 4.459 124.486 119.914 0.189 0.000 2.364 104 V HA 0.181 4.309 4.120 0.014 0.000 0.272 104 V C -0.168 176.119 176.094 0.321 0.000 1.036 104 V CA -0.525 61.909 62.300 0.223 0.000 0.880 104 V CB 1.077 33.055 31.823 0.258 0.000 0.991 104 V HN 0.768 nan 8.190 nan 0.000 0.460 105 E N 3.632 124.009 120.200 0.295 0.000 2.202 105 E HA 0.610 4.969 4.350 0.014 0.000 0.272 105 E C -0.837 175.894 176.600 0.219 0.000 0.951 105 E CA -0.513 56.087 56.400 0.334 0.000 0.813 105 E CB 2.004 31.879 29.700 0.292 0.000 1.151 105 E HN 0.586 nan 8.360 nan 0.000 0.398 106 I N 2.742 123.412 120.570 0.168 0.000 2.331 106 I HA 0.230 4.408 4.170 0.014 0.000 0.292 106 I C -0.007 176.123 176.117 0.023 0.000 0.998 106 I CA -0.525 60.816 61.300 0.069 0.000 1.267 106 I CB 1.151 39.165 38.000 0.023 0.000 1.386 106 I HN 0.227 nan 8.210 nan 0.000 0.476 107 K N 7.333 127.740 120.400 0.012 0.000 2.248 107 K HA 0.479 4.808 4.320 0.014 0.000 0.281 107 K C -0.406 176.086 176.600 -0.180 0.000 1.054 107 K CA -0.530 55.757 56.287 -0.000 0.000 0.903 107 K CB 0.711 33.257 32.500 0.077 0.000 1.077 107 K HN 0.646 nan 8.250 nan 0.000 0.474 108 R N 0.702 120.911 120.500 -0.484 0.000 3.045 108 R HA 0.412 4.761 4.340 0.014 0.000 0.245 108 R C -0.765 175.369 176.300 -0.277 0.000 1.333 108 R CA -0.842 55.009 56.100 -0.415 0.000 1.036 108 R CB -0.243 29.766 30.300 -0.484 0.000 1.340 108 R HN 0.484 nan 8.270 nan 0.000 0.488 109 T N -1.178 113.289 114.554 -0.144 0.000 2.860 109 T HA 0.327 4.686 4.350 0.014 0.000 0.299 109 T C 0.505 175.278 174.700 0.121 0.000 1.045 109 T CA -0.821 61.282 62.100 0.006 0.000 1.071 109 T CB 0.753 69.627 68.868 0.010 0.000 0.985 109 T HN 0.325 nan 8.240 nan 0.000 0.537 110 V N 1.630 121.667 119.914 0.205 0.000 2.763 110 V HA 0.467 4.596 4.120 0.014 0.000 0.306 110 V C 0.721 176.967 176.094 0.252 0.000 1.059 110 V CA 0.087 62.569 62.300 0.303 0.000 1.138 110 V CB 0.250 32.201 31.823 0.213 0.000 0.940 110 V HN 1.260 nan 8.190 nan 0.000 0.489 111 A N 4.256 127.276 122.820 0.332 0.000 2.375 111 A HA 0.817 5.145 4.320 0.014 0.000 0.295 111 A C -0.070 177.645 177.584 0.219 0.000 1.066 111 A CA -0.190 51.984 52.037 0.228 0.000 0.722 111 A CB 1.211 20.325 19.000 0.189 0.000 1.206 111 A HN 1.305 nan 8.150 nan 0.000 0.435 112 A N 4.194 127.102 122.820 0.147 0.000 2.407 112 A HA 0.710 5.038 4.320 0.014 0.000 0.248 112 A C -2.151 175.424 177.584 -0.015 0.000 1.082 112 A CA -1.088 50.989 52.037 0.065 0.000 0.785 112 A CB -0.250 18.793 19.000 0.072 0.000 1.020 112 A HN 0.615 nan 8.150 nan 0.000 0.489 113 P HA 0.279 nan 4.420 nan 0.000 0.279 113 P C -0.625 176.656 177.300 -0.031 0.000 1.252 113 P CA -0.356 62.726 63.100 -0.030 0.000 0.811 113 P CB 1.253 32.816 31.700 -0.227 0.000 1.035 114 S N 0.477 116.198 115.700 0.034 0.000 2.457 114 S HA 0.356 4.834 4.470 0.014 0.000 0.289 114 S C 0.061 174.582 174.600 -0.131 0.000 1.163 114 S CA -0.529 57.630 58.200 -0.068 0.000 1.078 114 S CB 0.419 63.656 63.200 0.062 0.000 0.987 114 S HN 0.184 nan 8.310 nan 0.000 0.482 115 V N 4.577 124.284 119.914 -0.346 0.000 2.483 115 V HA 0.620 4.748 4.120 0.014 0.000 0.295 115 V C -0.871 174.895 176.094 -0.546 0.000 1.035 115 V CA -0.583 61.549 62.300 -0.279 0.000 0.896 115 V CB 0.837 32.534 31.823 -0.211 0.000 0.986 115 V HN 0.768 nan 8.190 nan 0.000 0.447 116 F N 3.897 123.799 119.950 -0.079 0.000 2.569 116 F HA 0.657 5.192 4.527 0.014 0.000 0.312 116 F C -0.285 175.355 175.800 -0.267 0.000 1.109 116 F CA -0.511 57.366 58.000 -0.204 0.000 0.919 116 F CB 1.985 40.853 39.000 -0.220 0.000 1.211 116 F HN 0.328 nan 8.300 nan 0.000 0.446 117 I N 2.871 123.328 120.570 -0.188 0.000 2.569 117 I HA 0.608 4.786 4.170 0.014 0.000 0.296 117 I C -1.723 174.235 176.117 -0.265 0.000 1.028 117 I CA -0.706 60.569 61.300 -0.041 0.000 1.082 117 I CB 1.423 39.533 38.000 0.183 0.000 1.264 117 I HN 0.461 nan 8.210 nan 0.000 0.429 118 F N 6.991 127.083 119.950 0.236 0.000 2.518 118 F HA 0.564 5.099 4.527 0.014 0.000 0.323 118 F C -2.334 173.456 175.800 -0.016 0.000 1.129 118 F CA -2.114 55.925 58.000 0.065 0.000 0.920 118 F CB 1.385 40.413 39.000 0.046 0.000 1.160 118 F HN 0.255 nan 8.300 nan 0.000 0.440 119 P HA 0.245 nan 4.420 nan 0.000 0.276 119 P C -2.580 174.616 177.300 -0.173 0.000 1.261 119 P CA -1.327 61.533 63.100 -0.399 0.000 0.800 119 P CB 0.064 31.241 31.700 -0.873 0.000 1.066 120 P HA 0.071 nan 4.420 nan 0.000 0.277 120 P C -0.281 176.906 177.300 -0.187 0.000 1.240 120 P CA -0.087 62.860 63.100 -0.254 0.000 0.798 120 P CB 0.494 31.917 31.700 -0.461 0.000 0.979 121 S N 0.521 116.140 115.700 -0.135 0.000 2.614 121 S HA 0.110 4.588 4.470 0.014 0.000 0.265 121 S C 0.881 175.433 174.600 -0.081 0.000 1.303 121 S CA -0.347 57.797 58.200 -0.092 0.000 1.000 121 S CB 0.451 63.605 63.200 -0.077 0.000 0.935 121 S HN 0.395 nan 8.310 nan 0.000 0.551 122 D N 0.193 120.564 120.400 -0.048 0.000 2.269 122 D HA -0.075 4.574 4.640 0.014 0.000 0.208 122 D C 1.678 177.960 176.300 -0.030 0.000 0.963 122 D CA 0.800 54.783 54.000 -0.028 0.000 0.864 122 D CB -0.012 40.782 40.800 -0.009 0.000 0.936 122 D HN 0.825 nan 8.370 nan 0.000 0.505 123 E N 0.883 121.061 120.200 -0.037 0.000 2.072 123 E HA -0.192 4.167 4.350 0.014 0.000 0.191 123 E C 1.972 178.548 176.600 -0.041 0.000 0.985 123 E CA 0.714 57.093 56.400 -0.034 0.000 0.801 123 E CB 0.140 29.818 29.700 -0.036 0.000 0.750 123 E HN 0.249 nan 8.360 nan 0.000 0.452 124 Q N 0.001 119.766 119.800 -0.059 0.000 2.046 124 Q HA -0.160 4.188 4.340 0.014 0.000 0.200 124 Q C 2.285 178.246 176.000 -0.065 0.000 0.975 124 Q CA 0.800 56.562 55.803 -0.068 0.000 0.836 124 Q CB 0.018 28.700 28.738 -0.093 0.000 0.896 124 Q HN 0.232 nan 8.270 nan 0.000 0.428 125 L N 1.511 122.690 121.223 -0.073 0.000 2.043 125 L HA -0.231 4.118 4.340 0.014 0.000 0.212 125 L C 2.110 178.968 176.870 -0.020 0.000 1.075 125 L CA 1.871 56.679 54.840 -0.053 0.000 0.752 125 L CB -0.643 41.398 42.059 -0.031 0.000 0.891 125 L HN 0.186 nan 8.230 nan 0.000 0.432 126 K N -0.880 119.510 120.400 -0.017 0.000 2.160 126 K HA -0.165 4.163 4.320 0.014 0.000 0.206 126 K C 2.056 178.651 176.600 -0.010 0.000 1.047 126 K CA 1.558 57.841 56.287 -0.008 0.000 0.930 126 K CB -0.280 32.215 32.500 -0.009 0.000 0.720 126 K HN 0.505 nan 8.250 nan 0.000 0.450 127 S N -0.929 114.760 115.700 -0.018 0.000 2.522 127 S HA 0.049 4.528 4.470 0.014 0.000 0.227 127 S C 1.452 176.044 174.600 -0.014 0.000 0.986 127 S CA 0.661 58.850 58.200 -0.017 0.000 0.929 127 S CB 0.279 63.464 63.200 -0.025 0.000 0.769 127 S HN 0.455 nan 8.310 nan 0.000 0.529 128 G N 0.220 109.013 108.800 -0.012 0.000 2.184 128 G HA2 -0.145 3.823 3.960 0.014 0.000 0.206 128 G HA3 -0.145 3.823 3.960 0.014 0.000 0.206 128 G C 0.120 175.015 174.900 -0.008 0.000 0.995 128 G CA 0.028 45.126 45.100 -0.003 0.000 0.651 128 G HN 1.092 nan 8.290 nan 0.000 0.511 129 T N -1.512 113.024 114.554 -0.031 0.000 2.901 129 T HA 0.899 5.257 4.350 0.014 0.000 0.293 129 T C -0.392 174.248 174.700 -0.101 0.000 1.084 129 T CA -0.007 62.064 62.100 -0.048 0.000 1.008 129 T CB 2.475 71.315 68.868 -0.047 0.000 1.170 129 T HN 1.751 nan 8.240 nan 0.000 0.509 130 A N 1.096 123.833 122.820 -0.138 0.000 2.381 130 A HA 0.737 5.065 4.320 0.014 0.000 0.299 130 A C -0.450 177.001 177.584 -0.222 0.000 1.049 130 A CA -0.808 51.065 52.037 -0.274 0.000 0.715 130 A CB 1.380 20.080 19.000 -0.499 0.000 1.222 130 A HN 0.719 nan 8.150 nan 0.000 0.428 131 S N 1.047 116.623 115.700 -0.206 0.000 2.456 131 S HA 0.580 5.058 4.470 0.014 0.000 0.316 131 S C -0.377 174.144 174.600 -0.131 0.000 1.089 131 S CA -0.513 57.599 58.200 -0.147 0.000 1.101 131 S CB 1.404 64.548 63.200 -0.094 0.000 0.995 131 S HN 0.646 nan 8.310 nan 0.000 0.468 132 V N 3.863 123.701 119.914 -0.127 0.000 2.398 132 V HA 0.509 4.638 4.120 0.014 0.000 0.286 132 V C -0.154 176.039 176.094 0.164 0.000 1.026 132 V CA -0.678 61.634 62.300 0.019 0.000 0.868 132 V CB 1.445 33.267 31.823 -0.002 0.000 0.982 132 V HN 0.668 nan 8.190 nan 0.000 0.443 133 V N 3.458 123.603 119.914 0.385 0.000 2.581 133 V HA 0.508 4.636 4.120 0.014 0.000 0.303 133 V C -0.206 176.286 176.094 0.664 0.000 1.041 133 V CA -0.519 62.079 62.300 0.497 0.000 0.907 133 V CB 1.894 33.914 31.823 0.328 0.000 0.994 133 V HN 1.014 nan 8.190 nan 0.000 0.442 134 c N 6.267 125.203 118.600 0.560 0.000 2.396 134 c HA 0.799 5.377 4.570 0.014 0.000 0.321 134 c C -0.757 173.499 174.090 0.276 0.000 1.233 134 c CA -0.575 55.937 56.329 0.304 0.000 1.440 134 c CB 0.401 42.869 42.510 -0.070 0.000 2.110 134 c HN 0.878 nan 8.230 nan 0.000 0.473 135 L N 6.537 127.943 121.223 0.305 0.000 2.329 135 L HA 0.856 5.204 4.340 0.014 0.000 0.279 135 L C -1.439 175.587 176.870 0.260 0.000 1.014 135 L CA -0.158 54.871 54.840 0.315 0.000 0.814 135 L CB 1.473 43.788 42.059 0.426 0.000 1.257 135 L HN 0.598 nan 8.230 nan 0.000 0.424 136 L N 4.893 126.253 121.223 0.228 0.000 2.342 136 L HA 0.540 4.888 4.340 0.014 0.000 0.276 136 L C -0.624 176.472 176.870 0.377 0.000 0.997 136 L CA -0.107 54.845 54.840 0.187 0.000 0.838 136 L CB 1.251 43.305 42.059 -0.008 0.000 1.224 136 L HN 0.657 nan 8.230 nan 0.000 0.416 137 N N 2.891 121.804 118.700 0.354 0.000 2.372 137 N HA 0.411 5.159 4.740 0.014 0.000 0.291 137 N C -0.787 174.887 175.510 0.273 0.000 1.024 137 N CA -0.307 52.931 53.050 0.314 0.000 0.873 137 N CB 0.921 39.601 38.487 0.323 0.000 1.206 137 N HN 0.400 nan 8.380 nan 0.000 0.486 138 N N 1.919 120.699 118.700 0.134 0.000 2.608 138 N HA -0.222 4.526 4.740 0.014 0.000 0.273 138 N C -1.365 174.195 175.510 0.084 0.000 1.133 138 N CA 0.991 54.058 53.050 0.028 0.000 0.726 138 N CB -1.333 37.183 38.487 0.048 0.000 0.890 138 N HN 0.477 nan 8.380 nan 0.000 0.548 139 F N -1.067 118.913 119.950 0.050 0.000 2.631 139 F HA 0.857 5.393 4.527 0.015 0.000 0.328 139 F C -0.635 175.302 175.800 0.229 0.000 1.067 139 F CA -1.365 56.637 58.000 0.004 0.000 0.969 139 F CB 1.424 40.231 39.000 -0.323 0.000 1.332 139 F HN 0.052 nan 8.300 nan 0.000 0.490 140 Y N 1.555 122.070 120.300 0.360 0.000 2.424 140 Y HA 0.448 5.007 4.550 0.014 0.000 0.323 140 Y C -3.009 173.194 175.900 0.505 0.000 1.174 140 Y CA -2.038 56.295 58.100 0.389 0.000 1.060 140 Y CB 2.291 40.865 38.460 0.191 0.000 1.314 140 Y HN 0.546 nan 8.280 nan 0.000 0.439 141 P HA 0.154 nan 4.420 nan 0.000 0.275 141 P C 0.203 177.443 177.300 -0.101 0.000 1.266 141 P CA -0.118 62.556 63.100 -0.710 0.000 0.793 141 P CB 1.165 32.593 31.700 -0.454 0.000 1.074 142 R N -0.012 120.253 120.500 -0.393 0.000 2.159 142 R HA -0.089 4.259 4.340 0.014 0.000 0.237 142 R C 0.431 176.739 176.300 0.013 0.000 1.131 142 R CA 1.034 56.895 56.100 -0.399 0.000 0.982 142 R CB -0.068 29.714 30.300 -0.863 0.000 0.868 142 R HN 0.519 nan 8.270 nan 0.000 0.453 143 E N 0.809 120.987 120.200 -0.036 0.000 2.324 143 E HA 0.322 4.680 4.350 0.014 0.000 0.271 143 E C -0.747 175.859 176.600 0.011 0.000 1.028 143 E CA 0.141 56.524 56.400 -0.028 0.000 0.890 143 E CB 1.317 30.970 29.700 -0.078 0.000 1.004 143 E HN 0.310 nan 8.360 nan 0.000 0.431 144 A N 2.992 125.795 122.820 -0.027 0.000 2.612 144 A HA 0.561 4.890 4.320 0.014 0.000 0.293 144 A C -1.072 176.457 177.584 -0.091 0.000 1.075 144 A CA -0.922 51.065 52.037 -0.083 0.000 0.680 144 A CB 1.869 20.691 19.000 -0.297 0.000 1.279 144 A HN 0.472 nan 8.150 nan 0.000 0.411 145 K N 1.405 121.744 120.400 -0.103 0.000 2.376 145 K HA 0.668 4.996 4.320 0.014 0.000 0.257 145 K C -1.806 174.723 176.600 -0.119 0.000 0.939 145 K CA -0.383 55.852 56.287 -0.088 0.000 0.809 145 K CB 1.801 34.258 32.500 -0.072 0.000 1.121 145 K HN 0.503 nan 8.250 nan 0.000 0.425 146 V N 4.332 124.176 119.914 -0.115 0.000 2.448 146 V HA 0.330 4.458 4.120 0.014 0.000 0.295 146 V C -0.598 175.393 176.094 -0.172 0.000 1.025 146 V CA -0.787 61.399 62.300 -0.189 0.000 0.859 146 V CB 1.487 33.179 31.823 -0.217 0.000 0.988 146 V HN 0.791 nan 8.190 nan 0.000 0.431 147 Q N 3.812 123.478 119.800 -0.224 0.000 2.330 147 Q HA 0.388 4.737 4.340 0.014 0.000 0.269 147 Q C -1.980 173.915 176.000 -0.174 0.000 1.022 147 Q CA -0.574 55.154 55.803 -0.125 0.000 0.796 147 Q CB 1.913 30.608 28.738 -0.072 0.000 1.271 147 Q HN 0.738 nan 8.270 nan 0.000 0.450 148 W N 3.382 124.679 121.300 -0.005 0.000 2.469 148 W HA 0.491 5.159 4.660 0.014 0.000 0.320 148 W C -0.032 176.466 176.519 -0.035 0.000 1.086 148 W CA -0.552 56.791 57.345 -0.002 0.000 1.211 148 W CB 1.445 30.919 29.460 0.024 0.000 1.298 148 W HN 0.299 nan 8.180 nan 0.000 0.525 149 K N 2.137 122.671 120.400 0.223 0.000 2.422 149 K HA 0.638 4.966 4.320 0.014 0.000 0.251 149 K C -1.569 175.003 176.600 -0.046 0.000 0.933 149 K CA -1.093 55.224 56.287 0.050 0.000 0.798 149 K CB 2.728 35.221 32.500 -0.012 0.000 1.238 149 K HN 0.165 nan 8.250 nan 0.000 0.428 150 V N 2.937 122.738 119.914 -0.189 0.000 2.419 150 V HA 0.105 4.233 4.120 0.014 0.000 0.287 150 V C -0.532 175.315 176.094 -0.411 0.000 1.017 150 V CA -0.603 61.424 62.300 -0.456 0.000 0.844 150 V CB 1.232 32.747 31.823 -0.513 0.000 1.011 150 V HN 0.876 nan 8.190 nan 0.000 0.429 151 D N 4.107 124.295 120.400 -0.353 0.000 2.772 151 D HA -0.211 4.438 4.640 0.014 0.000 0.233 151 D C 1.090 177.313 176.300 -0.129 0.000 1.143 151 D CA 1.339 55.228 54.000 -0.185 0.000 0.700 151 D CB -0.791 39.970 40.800 -0.065 0.000 1.076 151 D HN 0.874 nan 8.370 nan 0.000 0.430 152 N N -2.684 115.938 118.700 -0.129 0.000 2.909 152 N HA -0.243 4.506 4.740 0.014 0.000 0.242 152 N C -0.092 175.373 175.510 -0.074 0.000 0.975 152 N CA 1.271 54.270 53.050 -0.085 0.000 0.921 152 N CB -0.911 37.539 38.487 -0.061 0.000 1.112 152 N HN 0.503 nan 8.380 nan 0.000 0.581 153 A N 1.115 123.875 122.820 -0.101 0.000 2.269 153 A HA 0.510 4.838 4.320 0.014 0.000 0.302 153 A C 0.377 177.927 177.584 -0.058 0.000 1.266 153 A CA -0.429 51.559 52.037 -0.080 0.000 0.894 153 A CB 0.666 19.600 19.000 -0.110 0.000 1.147 153 A HN 0.299 nan 8.150 nan 0.000 0.537 154 L N 2.752 123.960 121.223 -0.025 0.000 2.499 154 L HA 0.162 4.511 4.340 0.014 0.000 0.273 154 L C 0.002 176.883 176.870 0.018 0.000 1.195 154 L CA 0.713 55.557 54.840 0.008 0.000 0.882 154 L CB 0.324 42.388 42.059 0.008 0.000 1.133 154 L HN 0.658 nan 8.230 nan 0.000 0.483 155 Q N 3.729 123.566 119.800 0.063 0.000 2.243 155 Q HA 0.414 4.763 4.340 0.014 0.000 0.252 155 Q C -0.670 175.374 176.000 0.074 0.000 0.909 155 Q CA -0.124 55.713 55.803 0.057 0.000 0.922 155 Q CB 1.574 30.358 28.738 0.078 0.000 1.215 155 Q HN 0.708 nan 8.270 nan 0.000 0.427 156 S N 0.206 115.931 115.700 0.041 0.000 2.677 156 S HA 0.575 5.054 4.470 0.014 0.000 0.283 156 S C 0.380 174.998 174.600 0.029 0.000 1.159 156 S CA 0.406 58.632 58.200 0.043 0.000 1.001 156 S CB 0.649 63.867 63.200 0.032 0.000 1.032 156 S HN 0.869 nan 8.310 nan 0.000 0.487 157 G N 4.221 113.043 108.800 0.036 0.000 2.194 157 G HA2 -0.232 3.736 3.960 0.014 0.000 0.236 157 G HA3 -0.232 3.736 3.960 0.014 0.000 0.236 157 G C 0.125 175.033 174.900 0.013 0.000 0.987 157 G CA 0.333 45.447 45.100 0.024 0.000 0.635 157 G HN 1.169 nan 8.290 nan 0.000 0.520 158 N N 0.319 119.020 118.700 0.002 0.000 2.338 158 N HA 0.423 5.172 4.740 0.014 0.000 0.251 158 N C 0.130 175.605 175.510 -0.058 0.000 1.199 158 N CA 0.530 53.563 53.050 -0.028 0.000 0.879 158 N CB 0.373 38.833 38.487 -0.045 0.000 1.159 158 N HN 0.972 nan 8.380 nan 0.000 0.514 159 S N -1.019 114.677 115.700 -0.007 0.000 2.569 159 S HA 0.601 5.080 4.470 0.014 0.000 0.280 159 S C -1.097 173.550 174.600 0.077 0.000 1.111 159 S CA -0.757 57.454 58.200 0.018 0.000 0.887 159 S CB 2.411 65.677 63.200 0.109 0.000 1.095 159 S HN 0.139 nan 8.310 nan 0.000 0.476 160 Q N 0.644 120.501 119.800 0.095 0.000 2.359 160 Q HA 0.500 4.848 4.340 0.014 0.000 0.274 160 Q C -1.226 174.847 176.000 0.122 0.000 1.074 160 Q CA -0.678 55.179 55.803 0.090 0.000 0.810 160 Q CB 2.785 31.558 28.738 0.058 0.000 1.342 160 Q HN 0.769 nan 8.270 nan 0.000 0.427 161 E N 0.526 120.791 120.200 0.109 0.000 2.249 161 E HA 0.648 5.007 4.350 0.014 0.000 0.263 161 E C -1.144 175.513 176.600 0.095 0.000 0.950 161 E CA -0.657 55.812 56.400 0.116 0.000 0.827 161 E CB 2.308 32.071 29.700 0.105 0.000 1.220 161 E HN 0.312 nan 8.360 nan 0.000 0.411 162 S N 0.762 116.524 115.700 0.103 0.000 2.566 162 S HA 0.418 4.896 4.470 0.014 0.000 0.273 162 S C -1.540 173.125 174.600 0.107 0.000 1.157 162 S CA -0.630 57.624 58.200 0.090 0.000 0.938 162 S CB 1.126 64.374 63.200 0.080 0.000 1.087 162 S HN 0.228 nan 8.310 nan 0.000 0.474 163 V N 3.299 123.273 119.914 0.100 0.000 2.628 163 V HA 0.565 4.693 4.120 0.014 0.000 0.306 163 V C 0.837 176.996 176.094 0.109 0.000 1.045 163 V CA -0.738 61.632 62.300 0.116 0.000 0.905 163 V CB 1.850 33.730 31.823 0.095 0.000 0.997 163 V HN 0.867 nan 8.190 nan 0.000 0.436 164 T N 2.302 116.925 114.554 0.114 0.000 2.868 164 T HA 0.242 4.601 4.350 0.014 0.000 0.292 164 T C 0.019 174.791 174.700 0.121 0.000 1.028 164 T CA -0.011 62.144 62.100 0.091 0.000 1.059 164 T CB 0.914 69.812 68.868 0.051 0.000 0.991 164 T HN 0.824 nan 8.240 nan 0.000 0.531 165 E N 1.268 121.515 120.200 0.078 0.000 2.374 165 E HA 0.163 4.521 4.350 0.014 0.000 0.260 165 E C -0.114 176.368 176.600 -0.196 0.000 1.101 165 E CA -0.123 56.317 56.400 0.067 0.000 0.907 165 E CB 0.554 30.358 29.700 0.172 0.000 1.014 165 E HN 0.521 nan 8.360 nan 0.000 0.427 166 Q N 1.805 121.232 119.800 -0.621 0.000 2.286 166 Q HA -0.062 4.286 4.340 0.014 0.000 0.290 166 Q C -0.765 174.840 176.000 -0.658 0.000 1.049 166 Q CA 0.115 55.317 55.803 -1.002 0.000 0.923 166 Q CB 0.442 28.343 28.738 -1.396 0.000 1.183 166 Q HN 0.498 nan 8.270 nan 0.000 0.383 167 D N 1.117 121.237 120.400 -0.466 0.000 2.455 167 D HA -0.049 4.600 4.640 0.014 0.000 0.241 167 D C 0.721 176.920 176.300 -0.168 0.000 1.138 167 D CA 0.499 54.355 54.000 -0.238 0.000 0.877 167 D CB 0.844 41.525 40.800 -0.198 0.000 1.187 167 D HN 0.570 nan 8.370 nan 0.000 0.451 168 S N 2.537 118.213 115.700 -0.039 0.000 2.593 168 S HA 0.043 4.521 4.470 0.014 0.000 0.217 168 S C 1.155 175.759 174.600 0.007 0.000 0.966 168 S CA 0.283 58.504 58.200 0.034 0.000 0.914 168 S CB 0.146 63.407 63.200 0.101 0.000 0.776 168 S HN 0.453 nan 8.310 nan 0.000 0.523 169 K N 0.904 121.288 120.400 -0.028 0.000 2.286 169 K HA 0.096 4.425 4.320 0.014 0.000 0.203 169 K C 0.907 177.477 176.600 -0.051 0.000 1.078 169 K CA 1.050 57.322 56.287 -0.026 0.000 0.957 169 K CB 0.101 32.590 32.500 -0.018 0.000 1.018 169 K HN 0.486 nan 8.250 nan 0.000 0.484 170 D N -0.967 119.386 120.400 -0.078 0.000 2.398 170 D HA 0.069 4.717 4.640 0.014 0.000 0.210 170 D C -0.027 176.182 176.300 -0.152 0.000 1.094 170 D CA 0.052 53.994 54.000 -0.095 0.000 0.839 170 D CB 0.640 41.396 40.800 -0.073 0.000 0.963 170 D HN -0.098 nan 8.370 nan 0.000 0.506 171 S N -0.984 114.597 115.700 -0.198 0.000 3.382 171 S HA -0.188 4.290 4.470 0.014 0.000 0.293 171 S C 0.637 175.022 174.600 -0.358 0.000 1.262 171 S CA 1.110 59.135 58.200 -0.291 0.000 0.969 171 S CB -2.648 60.390 63.200 -0.270 0.000 1.136 171 S HN 0.855 nan 8.310 nan 0.000 0.635 172 T N -1.407 112.950 114.554 -0.328 0.000 2.884 172 T HA 0.774 5.133 4.350 0.014 0.000 0.277 172 T C -0.262 174.058 174.700 -0.633 0.000 0.976 172 T CA -0.590 61.322 62.100 -0.312 0.000 0.956 172 T CB 0.993 69.768 68.868 -0.156 0.000 1.113 172 T HN 0.187 nan 8.240 nan 0.000 0.554 173 Y N -1.182 118.846 120.300 -0.453 0.000 2.602 173 Y HA 0.690 5.249 4.550 0.014 0.000 0.342 173 Y C 0.283 175.720 175.900 -0.770 0.000 1.029 173 Y CA -0.974 56.756 58.100 -0.617 0.000 1.080 173 Y CB 2.600 40.581 38.460 -0.797 0.000 1.284 173 Y HN 0.773 nan 8.280 nan 0.000 0.485 174 S N 1.419 116.996 115.700 -0.206 0.000 2.564 174 S HA 0.740 5.219 4.470 0.014 0.000 0.274 174 S C -1.823 172.920 174.600 0.238 0.000 1.124 174 S CA -0.761 57.479 58.200 0.066 0.000 0.869 174 S CB 2.012 65.259 63.200 0.078 0.000 1.105 174 S HN 0.583 nan 8.310 nan 0.000 0.472 175 L N 2.111 123.567 121.223 0.388 0.000 2.434 175 L HA 0.830 5.179 4.340 0.014 0.000 0.260 175 L C -1.114 175.888 176.870 0.220 0.000 0.983 175 L CA -0.280 54.736 54.840 0.294 0.000 0.820 175 L CB 2.057 44.328 42.059 0.353 0.000 1.361 175 L HN 0.807 nan 8.230 nan 0.000 0.410 176 S N 1.714 117.521 115.700 0.179 0.000 2.521 176 S HA 0.709 5.188 4.470 0.014 0.000 0.295 176 S C -0.917 173.799 174.600 0.192 0.000 1.098 176 S CA -0.592 57.719 58.200 0.185 0.000 0.999 176 S CB 1.835 65.132 63.200 0.160 0.000 1.034 176 S HN 0.642 nan 8.310 nan 0.000 0.483 177 S N 1.781 117.634 115.700 0.254 0.000 2.502 177 S HA 0.729 5.207 4.470 0.014 0.000 0.304 177 S C -0.962 173.917 174.600 0.465 0.000 1.097 177 S CA -0.404 58.000 58.200 0.341 0.000 1.045 177 S CB 1.152 64.567 63.200 0.359 0.000 1.019 177 S HN 0.831 nan 8.310 nan 0.000 0.481 178 T N 5.005 119.740 114.554 0.300 0.000 2.812 178 T HA 0.459 4.817 4.350 0.014 0.000 0.282 178 T C -0.899 173.766 174.700 -0.060 0.000 0.990 178 T CA -0.448 61.740 62.100 0.147 0.000 0.960 178 T CB 1.139 70.051 68.868 0.074 0.000 0.948 178 T HN 0.548 nan 8.240 nan 0.000 0.438 179 L N 3.622 124.614 121.223 -0.386 0.000 2.275 179 L HA 0.611 4.959 4.340 0.014 0.000 0.288 179 L C -0.184 176.497 176.870 -0.314 0.000 1.046 179 L CA 0.227 54.705 54.840 -0.603 0.000 0.805 179 L CB 1.143 42.426 42.059 -1.292 0.000 1.193 179 L HN 0.586 nan 8.230 nan 0.000 0.426 180 T N 6.257 120.692 114.554 -0.198 0.000 2.794 180 T HA 0.751 5.110 4.350 0.014 0.000 0.280 180 T C -0.667 173.983 174.700 -0.083 0.000 0.987 180 T CA -0.235 61.793 62.100 -0.120 0.000 0.993 180 T CB 0.961 69.784 68.868 -0.075 0.000 0.939 180 T HN 0.386 nan 8.240 nan 0.000 0.449 181 L N 1.801 122.992 121.223 -0.054 0.000 2.409 181 L HA 0.623 4.972 4.340 0.014 0.000 0.255 181 L C 0.379 177.261 176.870 0.021 0.000 1.027 181 L CA -0.994 53.853 54.840 0.012 0.000 0.834 181 L CB 1.895 44.011 42.059 0.095 0.000 1.426 181 L HN 0.689 nan 8.230 nan 0.000 0.411 182 S N -0.455 115.278 115.700 0.056 0.000 2.592 182 S HA 0.256 4.735 4.470 0.014 0.000 0.271 182 S C 0.889 175.546 174.600 0.095 0.000 1.326 182 S CA -0.380 57.852 58.200 0.053 0.000 1.024 182 S CB 1.094 64.327 63.200 0.055 0.000 0.921 182 S HN 0.743 nan 8.310 nan 0.000 0.527 183 K N 1.529 121.973 120.400 0.073 0.000 2.032 183 K HA -0.181 4.148 4.320 0.014 0.000 0.209 183 K C 2.189 178.886 176.600 0.161 0.000 1.048 183 K CA 1.511 57.867 56.287 0.116 0.000 0.927 183 K CB -0.990 31.550 32.500 0.067 0.000 0.712 183 K HN 0.810 nan 8.250 nan 0.000 0.441 184 A N 1.813 124.696 122.820 0.105 0.000 1.873 184 A HA -0.235 4.093 4.320 0.014 0.000 0.218 184 A C 1.769 179.419 177.584 0.111 0.000 1.193 184 A CA 2.284 54.373 52.037 0.088 0.000 0.629 184 A CB -0.744 18.292 19.000 0.060 0.000 0.826 184 A HN 0.449 nan 8.150 nan 0.000 0.447 185 D N -2.139 118.347 120.400 0.143 0.000 2.144 185 D HA -0.113 4.535 4.640 0.014 0.000 0.200 185 D C 1.672 178.153 176.300 0.301 0.000 0.978 185 D CA 1.368 55.485 54.000 0.196 0.000 0.833 185 D CB -0.455 40.454 40.800 0.181 0.000 0.961 185 D HN 0.601 nan 8.370 nan 0.000 0.470 186 Y N 1.863 122.270 120.300 0.177 0.000 2.256 186 Y HA -0.142 4.417 4.550 0.014 0.000 0.288 186 Y C 1.414 177.454 175.900 0.234 0.000 1.155 186 Y CA 1.433 59.666 58.100 0.221 0.000 1.203 186 Y CB 0.001 38.502 38.460 0.069 0.000 0.980 186 Y HN -0.007 nan 8.280 nan 0.000 0.530 187 E N -0.300 119.938 120.200 0.064 0.000 2.476 187 E HA -0.025 4.333 4.350 0.014 0.000 0.191 187 E C 1.268 177.816 176.600 -0.086 0.000 1.064 187 E CA 0.097 56.462 56.400 -0.058 0.000 0.866 187 E CB 0.088 29.811 29.700 0.039 0.000 0.952 187 E HN 0.502 nan 8.360 nan 0.000 0.492 188 K N -0.067 120.260 120.400 -0.121 0.000 2.353 188 K HA 0.112 4.441 4.320 0.014 0.000 0.195 188 K C -0.099 176.103 176.600 -0.663 0.000 1.031 188 K CA 0.271 56.346 56.287 -0.352 0.000 1.079 188 K CB 0.454 32.702 32.500 -0.421 0.000 0.857 188 K HN 0.132 nan 8.250 nan 0.000 0.535 189 H N -1.258 117.788 119.070 -0.041 0.000 2.834 189 H HA 0.296 4.861 4.556 0.014 0.000 0.369 189 H C 0.465 175.760 175.328 -0.055 0.000 1.174 189 H CA -0.832 55.159 56.048 -0.095 0.000 1.165 189 H CB 2.055 31.688 29.762 -0.215 0.000 1.820 189 H HN -0.296 nan 8.280 nan 0.000 0.558 190 K N 0.516 120.923 120.400 0.012 0.000 2.266 190 K HA 0.197 4.526 4.320 0.014 0.000 0.209 190 K C -0.174 176.418 176.600 -0.013 0.000 1.065 190 K CA 0.459 56.768 56.287 0.035 0.000 0.946 190 K CB 0.770 33.275 32.500 0.008 0.000 1.069 190 K HN 0.278 nan 8.250 nan 0.000 0.472 191 V N 2.811 122.615 119.914 -0.183 0.000 2.461 191 V HA 0.144 4.273 4.120 0.014 0.000 0.275 191 V C -0.844 174.923 176.094 -0.546 0.000 1.047 191 V CA -0.291 61.864 62.300 -0.241 0.000 0.955 191 V CB 0.160 31.889 31.823 -0.157 0.000 0.988 191 V HN 0.111 nan 8.190 nan 0.000 0.471 192 Y N 2.744 122.802 120.300 -0.403 0.000 2.350 192 Y HA 0.762 5.321 4.550 0.014 0.000 0.338 192 Y C 0.238 175.997 175.900 -0.236 0.000 0.961 192 Y CA -0.458 57.417 58.100 -0.375 0.000 1.100 192 Y CB 2.173 40.174 38.460 -0.764 0.000 1.179 192 Y HN 0.783 nan 8.280 nan 0.000 0.454 193 A N 1.695 124.560 122.820 0.075 0.000 2.549 193 A HA 0.795 5.123 4.320 0.014 0.000 0.297 193 A C -1.272 176.315 177.584 0.004 0.000 1.061 193 A CA -0.796 51.263 52.037 0.036 0.000 0.690 193 A CB 0.659 19.638 19.000 -0.035 0.000 1.287 193 A HN 0.986 nan 8.150 nan 0.000 0.402 194 c N 0.668 119.149 118.600 -0.198 0.000 2.364 194 c HA 0.822 5.400 4.570 0.014 0.000 0.324 194 c C -0.408 173.496 174.090 -0.310 0.000 1.234 194 c CA -0.638 55.396 56.329 -0.493 0.000 1.417 194 c CB 0.403 42.285 42.510 -1.046 0.000 2.101 194 c HN 0.978 nan 8.230 nan 0.000 0.466 195 E N 2.629 122.673 120.200 -0.261 0.000 2.175 195 E HA 0.634 4.993 4.350 0.014 0.000 0.278 195 E C -1.110 175.374 176.600 -0.193 0.000 0.969 195 E CA -0.382 55.909 56.400 -0.182 0.000 0.796 195 E CB 1.621 31.246 29.700 -0.125 0.000 1.104 195 E HN 0.718 nan 8.360 nan 0.000 0.395 196 V N 3.579 123.391 119.914 -0.169 0.000 2.513 196 V HA 0.392 4.520 4.120 0.014 0.000 0.299 196 V C -0.247 175.777 176.094 -0.116 0.000 1.035 196 V CA -0.588 61.614 62.300 -0.163 0.000 0.889 196 V CB 2.032 33.743 31.823 -0.186 0.000 0.988 196 V HN 0.750 nan 8.190 nan 0.000 0.440 197 T N 3.712 118.204 114.554 -0.103 0.000 2.840 197 T HA 0.611 4.969 4.350 0.014 0.000 0.287 197 T C -1.081 173.594 174.700 -0.042 0.000 0.991 197 T CA -0.405 61.653 62.100 -0.070 0.000 0.964 197 T CB 0.853 69.677 68.868 -0.073 0.000 0.954 197 T HN 0.886 nan 8.240 nan 0.000 0.438 198 H N 0.789 119.783 119.070 -0.128 0.000 3.016 198 H HA 0.345 4.909 4.556 0.014 0.000 0.362 198 H C 0.874 176.162 175.328 -0.067 0.000 1.233 198 H CA -0.616 55.356 56.048 -0.127 0.000 1.124 198 H CB 1.881 31.537 29.762 -0.177 0.000 1.850 198 H HN 0.511 nan 8.280 nan 0.000 0.549 199 Q N 2.008 121.379 119.800 -0.716 0.000 2.234 199 Q HA -0.069 4.279 4.340 0.014 0.000 0.206 199 Q C 1.175 177.112 176.000 -0.105 0.000 0.980 199 Q CA 1.935 57.519 55.803 -0.366 0.000 0.869 199 Q CB -0.266 28.238 28.738 -0.389 0.000 0.912 199 Q HN 0.861 nan 8.270 nan 0.000 0.436 200 G N -0.341 108.534 108.800 0.124 0.000 2.985 200 G HA2 0.125 4.093 3.960 0.014 0.000 0.209 200 G HA3 0.125 4.093 3.960 0.014 0.000 0.209 200 G C -0.105 174.876 174.900 0.136 0.000 1.165 200 G CA -0.257 44.974 45.100 0.218 0.000 0.776 200 G HN 0.120 nan 8.290 nan 0.000 0.541 201 L N 1.920 123.204 121.223 0.101 0.000 2.265 201 L HA 0.304 4.652 4.340 0.014 0.000 0.289 201 L C 1.622 178.496 176.870 0.008 0.000 1.033 201 L CA -0.529 54.334 54.840 0.039 0.000 0.814 201 L CB 1.342 43.415 42.059 0.022 0.000 1.203 201 L HN 0.138 nan 8.230 nan 0.000 0.423 202 S N 0.622 116.324 115.700 0.002 0.000 2.447 202 S HA 0.049 4.527 4.470 0.014 0.000 0.233 202 S C 0.625 175.215 174.600 -0.017 0.000 1.006 202 S CA 0.266 58.462 58.200 -0.007 0.000 0.957 202 S CB -0.039 63.158 63.200 -0.005 0.000 0.773 202 S HN 0.556 nan 8.310 nan 0.000 0.507 203 S N 1.318 117.006 115.700 -0.020 0.000 2.537 203 S HA 0.569 5.048 4.470 0.014 0.000 0.270 203 S C -3.099 171.479 174.600 -0.036 0.000 1.142 203 S CA -1.289 56.894 58.200 -0.028 0.000 0.870 203 S CB 1.488 64.672 63.200 -0.027 0.000 1.112 203 S HN 0.021 nan 8.310 nan 0.000 0.466 204 P HA 0.112 nan 4.420 nan 0.000 0.264 204 P C -1.182 176.079 177.300 -0.065 0.000 1.179 204 P CA -0.074 62.991 63.100 -0.058 0.000 0.763 204 P CB 0.337 32.001 31.700 -0.060 0.000 0.806 205 V N 3.920 123.785 119.914 -0.082 0.000 2.417 205 V HA 0.338 4.467 4.120 0.014 0.000 0.291 205 V C 0.180 176.209 176.094 -0.109 0.000 1.024 205 V CA -0.099 62.146 62.300 -0.092 0.000 0.861 205 V CB 1.825 33.586 31.823 -0.103 0.000 0.985 205 V HN 0.517 nan 8.190 nan 0.000 0.436 206 T N 4.968 119.464 114.554 -0.097 0.000 2.829 206 T HA 0.610 4.969 4.350 0.014 0.000 0.280 206 T C -0.527 174.118 174.700 -0.091 0.000 0.999 206 T CA -0.749 61.291 62.100 -0.100 0.000 0.983 206 T CB 1.672 70.492 68.868 -0.079 0.000 0.968 206 T HN 0.428 nan 8.240 nan 0.000 0.446 207 K N 1.834 122.178 120.400 -0.094 0.000 2.324 207 K HA 0.793 5.121 4.320 0.014 0.000 0.253 207 K C -0.681 175.913 176.600 -0.009 0.000 0.932 207 K CA -0.532 55.718 56.287 -0.062 0.000 0.799 207 K CB 1.687 34.135 32.500 -0.088 0.000 1.154 207 K HN 0.797 nan 8.250 nan 0.000 0.425 208 S N 1.120 116.847 115.700 0.045 0.000 2.615 208 S HA 0.831 5.310 4.470 0.014 0.000 0.269 208 S C -1.462 173.255 174.600 0.194 0.000 1.161 208 S CA -1.003 57.243 58.200 0.077 0.000 0.817 208 S CB 0.798 63.996 63.200 -0.002 0.000 1.131 208 S HN 0.493 nan 8.310 nan 0.000 0.467 209 F N -0.676 119.362 119.950 0.147 0.000 2.631 209 F HA 0.767 5.303 4.527 0.014 0.000 0.308 209 F C -1.560 174.351 175.800 0.184 0.000 1.097 209 F CA -1.048 57.037 58.000 0.142 0.000 0.952 209 F CB 1.003 40.087 39.000 0.140 0.000 1.307 209 F HN 0.488 nan 8.300 nan 0.000 0.450 210 N N 2.395 121.313 118.700 0.363 0.000 2.437 210 N HA 0.256 5.005 4.740 0.014 0.000 0.259 210 N C -0.713 175.047 175.510 0.417 0.000 0.983 210 N CA -0.603 52.602 53.050 0.259 0.000 0.937 210 N CB 1.744 40.322 38.487 0.152 0.000 1.122 210 N HN 0.780 nan 8.380 nan 0.000 0.499 211 R N 1.077 121.833 120.500 0.427 0.000 2.537 211 R HA 0.165 4.514 4.340 0.014 0.000 0.281 211 R C 0.909 177.335 176.300 0.209 0.000 0.988 211 R CA 1.385 57.718 56.100 0.389 0.000 1.077 211 R CB -0.137 30.274 30.300 0.185 0.000 0.932 211 R HN 0.820 nan 8.270 nan 0.000 0.409 212 G N 2.583 111.490 108.800 0.178 0.000 2.213 212 G HA2 -0.274 3.695 3.960 0.014 0.000 0.236 212 G HA3 -0.274 3.695 3.960 0.014 0.000 0.236 212 G C -0.209 174.747 174.900 0.094 0.000 0.991 212 G CA 0.450 45.616 45.100 0.110 0.000 0.629 212 G HN 0.734 nan 8.290 nan 0.000 0.517 213 E N 0.000 120.271 120.200 0.119 0.000 2.725 213 E HA 0.000 4.359 4.350 0.014 0.000 0.291 213 E CA 0.000 56.455 56.400 0.092 0.000 0.976 213 E CB 0.000 29.753 29.700 0.088 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440