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 3giz_1_L DATA FIRST_RESID 1 DATA SEQUENCE EIVLTQSPAT LSLSPGERAT LScRASQSVS SYLAWYQQKP GQAPRLLIYD DATA SEQUENCE ASNRATGIPA RFSGSGSGTD FTLTISSLEP EDFAVYYcQQ RSNWPITFGQ DATA SEQUENCE GTRLEIKRTV 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.568 176.600 -0.053 0.000 1.382 1 E CA 0.000 56.340 56.400 -0.100 0.000 0.976 1 E CB 0.000 29.591 29.700 -0.182 0.000 0.812 2 I N 1.711 122.243 120.570 -0.064 0.000 2.325 2 I HA 0.238 4.404 4.170 -0.007 0.000 0.291 2 I C 0.008 176.100 176.117 -0.042 0.000 1.019 2 I CA -0.942 60.337 61.300 -0.035 0.000 1.302 2 I CB 1.426 39.410 38.000 -0.026 0.000 1.401 2 I HN 0.240 nan 8.210 nan 0.000 0.485 3 V N 7.815 127.720 119.914 -0.015 0.000 2.465 3 V HA 0.353 4.469 4.120 -0.007 0.000 0.279 3 V C 0.118 176.217 176.094 0.008 0.000 1.045 3 V CA -0.509 61.788 62.300 -0.005 0.000 0.938 3 V CB 1.387 33.215 31.823 0.007 0.000 0.986 3 V HN 0.457 nan 8.190 nan 0.000 0.467 4 L N 4.458 125.687 121.223 0.009 0.000 2.313 4 L HA 0.572 4.908 4.340 -0.007 0.000 0.283 4 L C 0.009 176.908 176.870 0.048 0.000 1.013 4 L CA -0.249 54.601 54.840 0.017 0.000 0.816 4 L CB 1.873 43.916 42.059 -0.027 0.000 1.236 4 L HN 0.559 nan 8.230 nan 0.000 0.419 5 T N 2.366 116.958 114.554 0.062 0.000 2.779 5 T HA 0.380 4.726 4.350 -0.007 0.000 0.280 5 T C -0.374 174.384 174.700 0.098 0.000 0.987 5 T CA -0.606 61.540 62.100 0.076 0.000 0.966 5 T CB 1.432 70.341 68.868 0.067 0.000 0.933 5 T HN 0.469 nan 8.240 nan 0.000 0.442 6 Q N 1.999 121.865 119.800 0.111 0.000 2.293 6 Q HA 0.638 4.974 4.340 -0.007 0.000 0.261 6 Q C -0.428 175.648 176.000 0.125 0.000 0.960 6 Q CA -0.754 55.135 55.803 0.144 0.000 0.882 6 Q CB 1.756 30.595 28.738 0.168 0.000 1.275 6 Q HN 0.811 nan 8.270 nan 0.000 0.445 7 S N 1.638 117.418 115.700 0.133 0.000 2.546 7 S HA 0.746 5.211 4.470 -0.007 0.000 0.274 7 S C -2.818 171.839 174.600 0.094 0.000 1.121 7 S CA -1.463 56.796 58.200 0.100 0.000 0.887 7 S CB 2.128 65.376 63.200 0.080 0.000 1.094 7 S HN 0.302 nan 8.310 nan 0.000 0.474 8 P HA 0.418 nan 4.420 nan 0.000 0.278 8 P C 0.842 178.186 177.300 0.073 0.000 1.266 8 P CA -0.520 62.618 63.100 0.065 0.000 0.807 8 P CB 0.767 32.498 31.700 0.052 0.000 1.094 9 A N 1.055 123.915 122.820 0.066 0.000 1.908 9 A HA -0.018 4.297 4.320 -0.007 0.000 0.218 9 A C 0.916 178.540 177.584 0.068 0.000 1.181 9 A CA 1.683 53.759 52.037 0.065 0.000 0.627 9 A CB -1.184 17.850 19.000 0.056 0.000 0.818 9 A HN 0.632 nan 8.150 nan 0.000 0.445 10 T N -1.110 113.485 114.554 0.068 0.000 2.900 10 T HA 0.580 4.925 4.350 -0.007 0.000 0.295 10 T C -1.477 173.273 174.700 0.083 0.000 1.044 10 T CA -0.368 61.782 62.100 0.082 0.000 0.995 10 T CB 1.784 70.698 68.868 0.077 0.000 1.072 10 T HN 0.244 nan 8.240 nan 0.000 0.473 11 L N 1.897 123.184 121.223 0.106 0.000 2.470 11 L HA 0.676 5.011 4.340 -0.007 0.000 0.268 11 L C -1.016 175.949 176.870 0.157 0.000 0.964 11 L CA -0.266 54.636 54.840 0.102 0.000 0.839 11 L CB 2.162 44.261 42.059 0.066 0.000 1.276 11 L HN 0.633 nan 8.230 nan 0.000 0.403 12 S N 5.785 121.577 115.700 0.154 0.000 2.456 12 S HA 0.881 5.346 4.470 -0.007 0.000 0.316 12 S C -0.740 173.969 174.600 0.182 0.000 1.089 12 S CA -0.422 57.898 58.200 0.200 0.000 1.101 12 S CB 0.702 64.024 63.200 0.203 0.000 0.995 12 S HN 0.528 nan 8.310 nan 0.000 0.468 13 L N 1.571 122.940 121.223 0.244 0.000 2.469 13 L HA 0.540 4.876 4.340 -0.007 0.000 0.256 13 L C -0.368 176.630 176.870 0.214 0.000 1.006 13 L CA -0.799 54.172 54.840 0.218 0.000 0.832 13 L CB 2.423 44.605 42.059 0.205 0.000 1.421 13 L HN 0.454 nan 8.230 nan 0.000 0.410 14 S N 0.861 116.640 115.700 0.131 0.000 2.616 14 S HA 0.467 4.932 4.470 -0.007 0.000 0.277 14 S C -2.520 172.185 174.600 0.174 0.000 1.234 14 S CA -1.176 57.060 58.200 0.061 0.000 1.028 14 S CB 1.277 64.481 63.200 0.007 0.000 0.988 14 S HN 0.307 nan 8.310 nan 0.000 0.522 15 P HA 0.152 nan 4.420 nan 0.000 0.264 15 P C 1.005 178.353 177.300 0.080 0.000 1.183 15 P CA 1.155 64.361 63.100 0.177 0.000 0.763 15 P CB 0.162 31.917 31.700 0.092 0.000 0.807 16 G N 1.469 110.301 108.800 0.053 0.000 2.268 16 G HA2 -0.220 3.736 3.960 -0.007 0.000 0.240 16 G HA3 -0.220 3.736 3.960 -0.007 0.000 0.240 16 G C 0.169 175.064 174.900 -0.009 0.000 1.010 16 G CA -0.233 44.871 45.100 0.007 0.000 0.618 16 G HN 0.551 nan 8.290 nan 0.000 0.516 17 E N 0.367 120.573 120.200 0.010 0.000 2.342 17 E HA 0.480 4.826 4.350 -0.007 0.000 0.257 17 E C 0.469 177.034 176.600 -0.058 0.000 1.150 17 E CA -0.723 55.670 56.400 -0.011 0.000 0.926 17 E CB 0.869 30.581 29.700 0.020 0.000 1.074 17 E HN 0.308 nan 8.360 nan 0.000 0.449 18 R N 0.466 120.923 120.500 -0.071 0.000 2.368 18 R HA 0.460 4.795 4.340 -0.007 0.000 0.302 18 R C -1.315 174.908 176.300 -0.128 0.000 1.002 18 R CA -0.283 55.748 56.100 -0.116 0.000 0.929 18 R CB 1.026 31.264 30.300 -0.102 0.000 1.073 18 R HN 0.502 nan 8.270 nan 0.000 0.464 19 A N 2.954 125.656 122.820 -0.197 0.000 2.304 19 A HA 0.462 4.778 4.320 -0.007 0.000 0.323 19 A C -0.845 176.603 177.584 -0.227 0.000 1.195 19 A CA -0.479 51.429 52.037 -0.215 0.000 0.826 19 A CB 1.633 20.445 19.000 -0.313 0.000 1.184 19 A HN 0.688 nan 8.150 nan 0.000 0.496 20 T N 3.486 117.936 114.554 -0.173 0.000 2.934 20 T HA 0.491 4.837 4.350 -0.007 0.000 0.328 20 T C -0.922 173.699 174.700 -0.131 0.000 1.068 20 T CA -0.080 61.930 62.100 -0.151 0.000 1.018 20 T CB 0.001 68.815 68.868 -0.090 0.000 1.009 20 T HN 0.365 nan 8.240 nan 0.000 0.471 21 L N 2.582 123.689 121.223 -0.193 0.000 2.307 21 L HA 0.662 4.998 4.340 -0.007 0.000 0.284 21 L C 0.450 177.359 176.870 0.064 0.000 1.023 21 L CA -0.303 54.474 54.840 -0.105 0.000 0.810 21 L CB 1.900 43.820 42.059 -0.233 0.000 1.231 21 L HN 0.505 nan 8.230 nan 0.000 0.423 22 S N 1.972 117.791 115.700 0.199 0.000 2.509 22 S HA 0.661 5.127 4.470 -0.007 0.000 0.297 22 S C -0.922 173.915 174.600 0.394 0.000 1.118 22 S CA -0.474 57.892 58.200 0.277 0.000 1.074 22 S CB 0.964 64.258 63.200 0.157 0.000 1.038 22 S HN 0.761 nan 8.310 nan 0.000 0.498 23 c N 5.612 124.464 118.600 0.419 0.000 2.397 23 c HA 0.721 5.287 4.570 -0.007 0.000 0.325 23 c C -0.718 173.529 174.090 0.261 0.000 1.201 23 c CA -0.575 55.907 56.329 0.256 0.000 1.377 23 c CB 0.110 42.625 42.510 0.007 0.000 2.038 23 c HN 1.058 nan 8.230 nan 0.000 0.457 24 R N 3.629 124.233 120.500 0.174 0.000 2.534 24 R HA 0.737 5.072 4.340 -0.007 0.000 0.301 24 R C -0.416 175.961 176.300 0.128 0.000 0.961 24 R CA -0.151 56.044 56.100 0.159 0.000 0.871 24 R CB 1.920 32.283 30.300 0.105 0.000 1.170 24 R HN 0.864 nan 8.270 nan 0.000 0.446 25 A N 0.959 123.871 122.820 0.153 0.000 2.303 25 A HA 0.295 4.610 4.320 -0.007 0.000 0.317 25 A C 0.976 178.605 177.584 0.076 0.000 1.149 25 A CA -0.509 51.592 52.037 0.107 0.000 0.822 25 A CB 1.047 20.133 19.000 0.144 0.000 1.131 25 A HN 0.881 nan 8.150 nan 0.000 0.493 26 S N 0.544 116.275 115.700 0.051 0.000 2.453 26 S HA -0.005 4.461 4.470 -0.007 0.000 0.231 26 S C 0.619 175.244 174.600 0.042 0.000 1.005 26 S CA 1.069 59.293 58.200 0.040 0.000 0.949 26 S CB -0.448 62.769 63.200 0.028 0.000 0.774 26 S HN 0.915 nan 8.310 nan 0.000 0.510 27 Q N -0.284 119.546 119.800 0.051 0.000 2.565 27 Q HA 0.591 4.926 4.340 -0.007 0.000 0.294 27 Q C -0.969 175.078 176.000 0.077 0.000 1.005 27 Q CA -0.953 54.883 55.803 0.054 0.000 0.771 27 Q CB 1.049 29.814 28.738 0.047 0.000 1.486 27 Q HN -0.002 nan 8.270 nan 0.000 0.422 28 S N -0.208 115.538 115.700 0.077 0.000 2.552 28 S HA 0.099 4.564 4.470 -0.007 0.000 0.289 28 S C 0.634 175.313 174.600 0.132 0.000 1.304 28 S CA 0.219 58.481 58.200 0.103 0.000 1.063 28 S CB 0.278 63.525 63.200 0.078 0.000 0.848 28 S HN 0.735 nan 8.310 nan 0.000 0.499 29 V N 2.602 122.630 119.914 0.190 0.000 3.380 29 V HA 0.357 4.473 4.120 -0.007 0.000 0.307 29 V C 0.816 177.044 176.094 0.223 0.000 1.434 29 V CA 0.487 62.900 62.300 0.189 0.000 1.075 29 V CB -1.152 30.735 31.823 0.107 0.000 0.954 29 V HN 1.113 nan 8.190 nan 0.000 0.444 30 S N 2.343 118.153 115.700 0.185 0.000 4.116 30 S HA -0.351 4.114 4.470 -0.007 0.000 0.623 30 S C 1.421 176.057 174.600 0.061 0.000 1.933 30 S CA 3.037 61.283 58.200 0.075 0.000 4.224 30 S CB -1.872 61.346 63.200 0.030 0.000 0.208 30 S HN 2.210 nan 8.310 nan 0.000 0.527 31 S N 0.032 115.581 115.700 -0.253 0.000 2.540 31 S HA 0.327 4.793 4.470 -0.007 0.000 0.218 31 S C 0.461 174.893 174.600 -0.281 0.000 0.977 31 S CA 0.319 58.401 58.200 -0.196 0.000 0.918 31 S CB -0.153 62.888 63.200 -0.264 0.000 0.806 31 S HN 0.654 nan 8.310 nan 0.000 0.496 32 Y N 2.866 123.168 120.300 0.003 0.000 2.734 32 Y HA 0.534 5.080 4.550 -0.007 0.000 0.353 32 Y C 0.171 175.951 175.900 -0.199 0.000 1.244 32 Y CA -0.846 57.218 58.100 -0.060 0.000 1.950 32 Y CB -0.293 38.148 38.460 -0.033 0.000 2.028 32 Y HN 0.237 nan 8.280 nan 0.000 0.421 33 L N 1.887 122.980 121.223 -0.216 0.000 2.439 33 L HA 0.816 5.152 4.340 -0.007 0.000 0.270 33 L C -0.828 175.856 176.870 -0.310 0.000 0.972 33 L CA -0.570 53.985 54.840 -0.474 0.000 0.836 33 L CB 1.418 42.776 42.059 -1.167 0.000 1.255 33 L HN 0.341 nan 8.230 nan 0.000 0.404 34 A N 4.405 127.052 122.820 -0.288 0.000 2.337 34 A HA 0.815 5.131 4.320 -0.007 0.000 0.331 34 A C -1.940 175.454 177.584 -0.316 0.000 1.137 34 A CA -0.493 51.428 52.037 -0.192 0.000 0.807 34 A CB 1.002 19.944 19.000 -0.097 0.000 1.250 34 A HN 0.737 nan 8.150 nan 0.000 0.468 35 W N -0.095 121.078 121.300 -0.212 0.000 2.702 35 W HA 0.653 5.309 4.660 -0.008 0.000 0.331 35 W C -1.280 175.061 176.519 -0.297 0.000 1.049 35 W CA 0.060 57.357 57.345 -0.080 0.000 1.230 35 W CB 1.640 31.114 29.460 0.024 0.000 1.408 35 W HN 0.606 nan 8.180 nan 0.000 0.492 36 Y N 1.194 121.766 120.300 0.452 0.000 2.499 36 Y HA 0.370 4.916 4.550 -0.007 0.000 0.347 36 Y C -0.023 176.011 175.900 0.223 0.000 0.987 36 Y CA -1.318 56.961 58.100 0.297 0.000 1.044 36 Y CB 2.120 40.750 38.460 0.283 0.000 1.245 36 Y HN 0.283 nan 8.280 nan 0.000 0.461 37 Q N 2.645 122.535 119.800 0.150 0.000 2.282 37 Q HA 0.416 4.751 4.340 -0.007 0.000 0.260 37 Q C -1.481 174.491 176.000 -0.047 0.000 0.964 37 Q CA -0.795 54.878 55.803 -0.218 0.000 0.880 37 Q CB 1.746 30.295 28.738 -0.314 0.000 1.286 37 Q HN 0.794 nan 8.270 nan 0.000 0.445 38 Q N 3.299 123.041 119.800 -0.095 0.000 2.274 38 Q HA 0.336 4.671 4.340 -0.007 0.000 0.268 38 Q C -1.515 174.472 176.000 -0.023 0.000 1.015 38 Q CA -0.521 55.288 55.803 0.010 0.000 0.775 38 Q CB 1.596 30.422 28.738 0.146 0.000 1.256 38 Q HN 0.537 nan 8.270 nan 0.000 0.442 39 K N 3.307 123.702 120.400 -0.008 0.000 2.087 39 K HA 0.465 4.780 4.320 -0.007 0.000 0.255 39 K C -2.471 174.143 176.600 0.025 0.000 0.988 39 K CA -1.847 54.446 56.287 0.010 0.000 0.915 39 K CB 0.648 33.157 32.500 0.015 0.000 1.043 39 K HN 0.368 nan 8.250 nan 0.000 0.457 40 P HA -0.044 nan 4.420 nan 0.000 0.264 40 P C 0.514 177.827 177.300 0.021 0.000 1.193 40 P CA 0.828 63.947 63.100 0.032 0.000 0.763 40 P CB 0.496 32.219 31.700 0.039 0.000 0.810 41 G N 1.677 110.486 108.800 0.015 0.000 2.212 41 G HA2 -0.254 3.701 3.960 -0.007 0.000 0.266 41 G HA3 -0.254 3.701 3.960 -0.007 0.000 0.266 41 G C 0.041 174.943 174.900 0.003 0.000 0.978 41 G CA -0.126 44.978 45.100 0.007 0.000 0.632 41 G HN 0.588 nan 8.290 nan 0.000 0.537 42 Q N 0.008 119.811 119.800 0.005 0.000 2.301 42 Q HA 0.715 5.051 4.340 -0.007 0.000 0.267 42 Q C 0.386 176.384 176.000 -0.003 0.000 1.035 42 Q CA -0.323 55.481 55.803 0.003 0.000 0.856 42 Q CB 2.001 30.744 28.738 0.008 0.000 1.337 42 Q HN 0.683 nan 8.270 nan 0.000 0.450 43 A N 2.477 125.292 122.820 -0.007 0.000 2.448 43 A HA 0.362 4.678 4.320 -0.007 0.000 0.239 43 A C -2.165 175.420 177.584 0.002 0.000 1.080 43 A CA -0.829 51.198 52.037 -0.017 0.000 0.779 43 A CB -0.561 18.430 19.000 -0.014 0.000 1.026 43 A HN 0.397 nan 8.150 nan 0.000 0.499 44 P HA 0.289 nan 4.420 nan 0.000 0.269 44 P C -0.497 176.881 177.300 0.129 0.000 1.215 44 P CA -0.058 63.077 63.100 0.058 0.000 0.780 44 P CB 0.408 32.087 31.700 -0.036 0.000 0.898 45 R N 2.335 122.951 120.500 0.193 0.000 2.476 45 R HA 0.428 4.763 4.340 -0.007 0.000 0.305 45 R C -1.078 175.338 176.300 0.193 0.000 0.965 45 R CA -0.996 55.195 56.100 0.152 0.000 0.867 45 R CB 0.491 30.814 30.300 0.037 0.000 1.176 45 R HN 0.307 nan 8.270 nan 0.000 0.447 46 L N 5.692 127.013 121.223 0.163 0.000 2.534 46 L HA 0.108 4.444 4.340 -0.007 0.000 0.271 46 L C -0.183 176.628 176.870 -0.098 0.000 1.178 46 L CA 0.663 55.453 54.840 -0.083 0.000 0.907 46 L CB 0.634 42.680 42.059 -0.022 0.000 1.164 46 L HN 0.899 nan 8.230 nan 0.000 0.482 47 L N 5.214 126.349 121.223 -0.147 0.000 2.435 47 L HA 0.297 4.632 4.340 -0.007 0.000 0.195 47 L C -0.016 176.830 176.870 -0.041 0.000 1.072 47 L CA -0.007 54.752 54.840 -0.136 0.000 0.833 47 L CB 0.062 42.030 42.059 -0.152 0.000 1.081 47 L HN 0.428 nan 8.230 nan 0.000 0.485 48 I N -0.388 120.193 120.570 0.018 0.000 2.608 48 I HA 0.312 4.477 4.170 -0.007 0.000 0.295 48 I C -0.983 175.178 176.117 0.074 0.000 1.049 48 I CA -0.740 60.593 61.300 0.055 0.000 1.063 48 I CB 1.700 39.811 38.000 0.185 0.000 1.248 48 I HN 0.043 nan 8.210 nan 0.000 0.424 49 Y N 0.928 121.225 120.300 -0.004 0.000 2.605 49 Y HA 0.585 5.130 4.550 -0.007 0.000 0.343 49 Y C 0.077 175.985 175.900 0.014 0.000 1.036 49 Y CA -1.448 56.642 58.100 -0.017 0.000 1.065 49 Y CB 0.877 39.326 38.460 -0.018 0.000 1.288 49 Y HN 0.634 nan 8.280 nan 0.000 0.481 50 D N 1.354 121.816 120.400 0.103 0.000 2.689 50 D HA -0.228 4.408 4.640 -0.007 0.000 0.237 50 D C 1.063 177.326 176.300 -0.061 0.000 1.148 50 D CA 1.933 55.934 54.000 0.002 0.000 0.656 50 D CB -1.074 39.740 40.800 0.024 0.000 1.050 50 D HN 1.618 nan 8.370 nan 0.000 0.426 51 A N -1.027 121.778 122.820 -0.026 0.000 3.310 51 A HA -0.383 3.933 4.320 -0.007 0.000 0.240 51 A C 1.782 179.435 177.584 0.115 0.000 0.530 51 A CA 3.241 55.335 52.037 0.095 0.000 1.129 51 A CB -1.987 17.161 19.000 0.248 0.000 1.333 51 A HN 1.530 nan 8.150 nan 0.000 0.674 52 S N -1.769 113.920 115.700 -0.019 0.000 2.817 52 S HA 0.282 4.748 4.470 -0.007 0.000 0.262 52 S C -0.155 174.353 174.600 -0.154 0.000 1.051 52 S CA 0.280 58.455 58.200 -0.041 0.000 1.185 52 S CB -0.023 63.169 63.200 -0.013 0.000 1.152 52 S HN 0.574 nan 8.310 nan 0.000 0.653 53 N N 2.702 121.187 118.700 -0.357 0.000 2.419 53 N HA 0.315 5.051 4.740 -0.007 0.000 0.264 53 N C -0.642 174.576 175.510 -0.485 0.000 1.031 53 N CA -0.235 52.491 53.050 -0.540 0.000 0.951 53 N CB 1.084 38.984 38.487 -0.979 0.000 1.101 53 N HN 0.333 nan 8.380 nan 0.000 0.488 54 R N 1.053 121.443 120.500 -0.184 0.000 2.489 54 R HA 0.202 4.538 4.340 -0.007 0.000 0.287 54 R C 0.415 176.771 176.300 0.093 0.000 1.053 54 R CA -0.190 55.887 56.100 -0.038 0.000 1.036 54 R CB 0.484 30.790 30.300 0.011 0.000 0.966 54 R HN 0.594 nan 8.270 nan 0.000 0.432 55 A N 2.868 125.787 122.820 0.166 0.000 2.448 55 A HA 0.065 4.380 4.320 -0.007 0.000 0.239 55 A C 0.090 177.743 177.584 0.115 0.000 1.080 55 A CA -0.150 52.022 52.037 0.225 0.000 0.779 55 A CB 0.242 19.320 19.000 0.130 0.000 1.026 55 A HN 0.720 nan 8.150 nan 0.000 0.499 56 T N 1.116 115.727 114.554 0.095 0.000 2.849 56 T HA 0.365 4.711 4.350 -0.007 0.000 0.289 56 T C 1.488 176.210 174.700 0.037 0.000 1.010 56 T CA 1.667 63.802 62.100 0.058 0.000 1.161 56 T CB 0.009 68.901 68.868 0.039 0.000 0.989 56 T HN 2.100 nan 8.240 nan 0.000 0.523 57 G N 2.964 111.786 108.800 0.037 0.000 2.179 57 G HA2 -0.213 3.743 3.960 -0.007 0.000 0.260 57 G HA3 -0.213 3.743 3.960 -0.007 0.000 0.260 57 G C 0.211 175.128 174.900 0.027 0.000 0.977 57 G CA -0.508 44.610 45.100 0.030 0.000 0.641 57 G HN 0.668 nan 8.290 nan 0.000 0.533 58 I N 1.902 122.484 120.570 0.021 0.000 2.416 58 I HA 0.246 4.411 4.170 -0.007 0.000 0.288 58 I C -1.453 174.720 176.117 0.094 0.000 1.051 58 I CA -2.558 58.743 61.300 0.003 0.000 1.375 58 I CB 0.332 38.289 38.000 -0.071 0.000 1.407 58 I HN -0.111 nan 8.210 nan 0.000 0.516 59 P HA 0.014 nan 4.420 nan 0.000 0.266 59 P C 0.496 177.927 177.300 0.218 0.000 1.193 59 P CA -0.008 63.214 63.100 0.204 0.000 0.770 59 P CB 0.700 32.559 31.700 0.264 0.000 0.836 60 A N 3.642 126.524 122.820 0.103 0.000 2.119 60 A HA -0.164 4.151 4.320 -0.007 0.000 0.217 60 A C 1.915 179.506 177.584 0.012 0.000 1.153 60 A CA 1.017 53.088 52.037 0.057 0.000 0.692 60 A CB -0.826 18.187 19.000 0.023 0.000 0.799 60 A HN 0.673 nan 8.150 nan 0.000 0.458 61 R N -1.509 118.968 120.500 -0.040 0.000 2.237 61 R HA 0.003 4.339 4.340 -0.007 0.000 0.219 61 R C -0.538 175.556 176.300 -0.343 0.000 1.080 61 R CA 0.452 56.427 56.100 -0.208 0.000 0.995 61 R CB -0.519 29.605 30.300 -0.292 0.000 0.875 61 R HN 0.332 nan 8.270 nan 0.000 0.462 62 F N 2.383 122.282 119.950 -0.084 0.000 2.424 62 F HA 0.234 4.756 4.527 -0.008 0.000 0.356 62 F C 0.308 176.038 175.800 -0.117 0.000 1.110 62 F CA -0.305 57.625 58.000 -0.117 0.000 1.161 62 F CB 1.446 40.398 39.000 -0.079 0.000 1.115 62 F HN 0.066 nan 8.300 nan 0.000 0.507 63 S N 1.799 117.486 115.700 -0.021 0.000 2.548 63 S HA 0.858 5.324 4.470 -0.007 0.000 0.276 63 S C -0.561 173.984 174.600 -0.091 0.000 1.129 63 S CA -0.860 57.313 58.200 -0.044 0.000 0.931 63 S CB 1.579 64.745 63.200 -0.057 0.000 1.068 63 S HN 0.853 nan 8.310 nan 0.000 0.480 64 G N 0.989 109.762 108.800 -0.045 0.000 2.420 64 G HA2 0.723 4.679 3.960 -0.007 0.000 0.331 64 G HA3 0.723 4.679 3.960 -0.007 0.000 0.331 64 G C -0.570 174.368 174.900 0.064 0.000 1.168 64 G CA -0.639 44.464 45.100 0.004 0.000 0.936 64 G HN 1.522 nan 8.290 nan 0.000 0.479 65 S N -0.701 115.079 115.700 0.132 0.000 2.579 65 S HA 0.952 5.417 4.470 -0.007 0.000 0.272 65 S C -0.145 174.564 174.600 0.182 0.000 1.141 65 S CA -0.073 58.194 58.200 0.112 0.000 0.843 65 S CB 1.813 65.031 63.200 0.030 0.000 1.122 65 S HN 2.553 nan 8.310 nan 0.000 0.468 66 G N -0.103 108.732 108.800 0.058 0.000 2.381 66 G HA2 0.426 4.381 3.960 -0.007 0.000 0.672 66 G HA3 0.426 4.381 3.960 -0.007 0.000 0.672 66 G C -0.761 173.996 174.900 -0.238 0.000 1.324 66 G CA -0.174 44.811 45.100 -0.191 0.000 0.975 66 G HN 1.736 nan 8.290 nan 0.000 0.593 67 S N -1.184 114.135 115.700 -0.634 0.000 2.558 67 S HA 0.778 5.244 4.470 -0.007 0.000 0.277 67 S C 0.944 175.299 174.600 -0.409 0.000 1.143 67 S CA 1.394 59.420 58.200 -0.291 0.000 0.865 67 S CB 0.959 64.083 63.200 -0.127 0.000 1.102 67 S HN 2.966 nan 8.310 nan 0.000 0.454 68 G N 2.681 111.433 108.800 -0.080 0.000 3.274 68 G HA2 -0.355 3.600 3.960 -0.007 0.000 0.313 68 G HA3 -0.355 3.600 3.960 -0.007 0.000 0.313 68 G C 0.968 175.895 174.900 0.046 0.000 1.295 68 G CA 1.601 46.689 45.100 -0.020 0.000 1.004 68 G HN 1.933 nan 8.290 nan 0.000 0.614 69 T N -2.355 112.137 114.554 -0.103 0.000 2.975 69 T HA 0.459 4.805 4.350 -0.007 0.000 0.261 69 T C 0.250 174.922 174.700 -0.046 0.000 0.984 69 T CA 1.265 63.383 62.100 0.031 0.000 0.911 69 T CB 0.830 69.712 68.868 0.023 0.000 1.127 69 T HN 0.687 nan 8.240 nan 0.000 0.514 70 D N 0.207 120.367 120.400 -0.399 0.000 2.481 70 D HA 0.571 5.207 4.640 -0.007 0.000 0.246 70 D C -1.402 174.566 176.300 -0.555 0.000 1.109 70 D CA -0.634 53.200 54.000 -0.277 0.000 0.845 70 D CB 0.850 41.553 40.800 -0.163 0.000 1.160 70 D HN 0.165 nan 8.370 nan 0.000 0.534 71 F N 1.267 121.286 119.950 0.115 0.000 2.603 71 F HA 0.631 5.153 4.527 -0.008 0.000 0.317 71 F C 0.074 176.051 175.800 0.295 0.000 1.066 71 F CA -0.712 57.407 58.000 0.198 0.000 0.941 71 F CB 2.778 41.907 39.000 0.216 0.000 1.291 71 F HN 0.039 nan 8.300 nan 0.000 0.472 72 T N 2.701 117.537 114.554 0.470 0.000 2.991 72 T HA 0.430 4.775 4.350 -0.007 0.000 0.303 72 T C -1.700 172.981 174.700 -0.031 0.000 1.015 72 T CA -0.433 61.794 62.100 0.213 0.000 1.007 72 T CB 1.693 70.599 68.868 0.063 0.000 1.034 72 T HN 0.424 nan 8.240 nan 0.000 0.446 73 L N 3.532 124.429 121.223 -0.543 0.000 2.264 73 L HA 0.641 4.977 4.340 -0.007 0.000 0.289 73 L C -0.265 176.305 176.870 -0.500 0.000 1.044 73 L CA 0.283 54.609 54.840 -0.856 0.000 0.807 73 L CB 1.029 42.044 42.059 -1.741 0.000 1.192 73 L HN 0.643 nan 8.230 nan 0.000 0.425 74 T N 6.681 121.027 114.554 -0.346 0.000 2.779 74 T HA 0.566 4.912 4.350 -0.007 0.000 0.280 74 T C -0.104 174.400 174.700 -0.326 0.000 0.987 74 T CA -0.095 61.835 62.100 -0.283 0.000 0.966 74 T CB 0.608 69.364 68.868 -0.188 0.000 0.933 74 T HN 0.401 nan 8.240 nan 0.000 0.442 75 I N 3.065 123.400 120.570 -0.391 0.000 2.330 75 I HA 0.207 4.373 4.170 -0.007 0.000 0.286 75 I C 1.528 177.430 176.117 -0.359 0.000 1.025 75 I CA -0.563 60.433 61.300 -0.507 0.000 1.197 75 I CB 1.501 39.100 38.000 -0.669 0.000 1.358 75 I HN 0.714 nan 8.210 nan 0.000 0.467 76 S N 2.748 118.268 115.700 -0.301 0.000 2.428 76 S HA -0.024 4.442 4.470 -0.007 0.000 0.230 76 S C 0.921 175.423 174.600 -0.164 0.000 1.014 76 S CA 0.333 58.415 58.200 -0.196 0.000 0.957 76 S CB 0.141 63.249 63.200 -0.154 0.000 0.784 76 S HN 0.572 nan 8.310 nan 0.000 0.499 77 S N 1.367 116.955 115.700 -0.187 0.000 2.423 77 S HA 0.447 4.912 4.470 -0.007 0.000 0.213 77 S C -0.843 173.670 174.600 -0.145 0.000 1.131 77 S CA -0.795 57.326 58.200 -0.131 0.000 1.155 77 S CB 0.004 63.149 63.200 -0.092 0.000 1.202 77 S HN 0.258 nan 8.310 nan 0.000 0.441 78 L N 4.121 125.262 121.223 -0.138 0.000 2.559 78 L HA 0.312 4.647 4.340 -0.007 0.000 0.282 78 L C 0.808 177.674 176.870 -0.006 0.000 1.232 78 L CA 1.185 55.936 54.840 -0.149 0.000 0.885 78 L CB 0.091 42.078 42.059 -0.120 0.000 1.131 78 L HN 0.664 nan 8.230 nan 0.000 0.498 79 E N 5.540 125.734 120.200 -0.010 0.000 2.222 79 E HA 0.310 4.656 4.350 -0.007 0.000 0.267 79 E C -1.718 175.053 176.600 0.284 0.000 0.963 79 E CA -1.777 54.685 56.400 0.105 0.000 0.837 79 E CB 1.144 30.878 29.700 0.055 0.000 1.183 79 E HN 0.292 nan 8.360 nan 0.000 0.403 80 P HA -0.163 nan 4.420 nan 0.000 0.218 80 P C 0.344 177.847 177.300 0.339 0.000 1.148 80 P CA 1.328 64.613 63.100 0.309 0.000 0.822 80 P CB 0.304 32.069 31.700 0.109 0.000 0.784 81 E N -0.859 119.471 120.200 0.216 0.000 2.516 81 E HA -0.100 4.245 4.350 -0.007 0.000 0.199 81 E C 0.985 177.707 176.600 0.204 0.000 1.069 81 E CA 0.731 57.240 56.400 0.182 0.000 0.876 81 E CB -0.915 28.867 29.700 0.136 0.000 0.843 81 E HN 0.335 nan 8.360 nan 0.000 0.530 82 D N -0.307 120.204 120.400 0.184 0.000 2.350 82 D HA 0.009 4.644 4.640 -0.007 0.000 0.213 82 D C -0.442 175.867 176.300 0.016 0.000 1.031 82 D CA 0.161 54.220 54.000 0.100 0.000 0.861 82 D CB 0.012 40.730 40.800 -0.136 0.000 0.926 82 D HN 0.161 nan 8.370 nan 0.000 0.520 83 F N 1.237 121.289 119.950 0.170 0.000 2.438 83 F HA 0.500 5.022 4.527 -0.007 0.000 0.360 83 F C 0.830 176.704 175.800 0.123 0.000 1.118 83 F CA -0.348 57.745 58.000 0.155 0.000 1.164 83 F CB 0.722 39.773 39.000 0.086 0.000 1.131 83 F HN -0.177 nan 8.300 nan 0.000 0.527 84 A N 1.846 124.812 122.820 0.243 0.000 2.438 84 A HA 0.727 5.042 4.320 -0.007 0.000 0.301 84 A C -1.690 175.912 177.584 0.030 0.000 1.101 84 A CA -0.813 51.257 52.037 0.056 0.000 0.621 84 A CB 0.504 19.423 19.000 -0.135 0.000 1.350 84 A HN 0.234 nan 8.150 nan 0.000 0.496 85 V N 0.387 120.236 119.914 -0.108 0.000 2.539 85 V HA 0.537 4.652 4.120 -0.007 0.000 0.292 85 V C -1.198 174.695 176.094 -0.334 0.000 1.045 85 V CA -0.054 62.162 62.300 -0.139 0.000 0.945 85 V CB 0.954 32.666 31.823 -0.185 0.000 0.993 85 V HN 0.655 nan 8.190 nan 0.000 0.464 86 Y N 3.324 123.544 120.300 -0.133 0.000 2.350 86 Y HA 0.626 5.171 4.550 -0.008 0.000 0.338 86 Y C -0.538 175.368 175.900 0.011 0.000 0.961 86 Y CA -0.645 57.490 58.100 0.058 0.000 1.100 86 Y CB 1.626 40.188 38.460 0.172 0.000 1.179 86 Y HN 0.521 nan 8.280 nan 0.000 0.454 87 Y N 1.772 122.359 120.300 0.477 0.000 2.429 87 Y HA 0.571 5.117 4.550 -0.008 0.000 0.342 87 Y C 0.191 176.271 175.900 0.300 0.000 1.004 87 Y CA -1.207 57.112 58.100 0.365 0.000 1.075 87 Y CB 1.424 40.069 38.460 0.308 0.000 1.214 87 Y HN 0.720 nan 8.280 nan 0.000 0.455 88 c N 1.328 119.985 118.600 0.093 0.000 2.358 88 c HA 0.794 5.359 4.570 -0.007 0.000 0.354 88 c C -0.624 173.378 174.090 -0.146 0.000 1.183 88 c CA -0.691 55.371 56.329 -0.446 0.000 2.150 88 c CB 1.211 43.060 42.510 -1.101 0.000 2.361 88 c HN 0.898 nan 8.230 nan 0.000 0.535 89 Q N 1.355 120.985 119.800 -0.283 0.000 2.289 89 Q HA 0.490 4.826 4.340 -0.007 0.000 0.270 89 Q C -1.420 174.364 176.000 -0.361 0.000 1.038 89 Q CA -0.105 55.469 55.803 -0.381 0.000 0.812 89 Q CB 2.135 30.643 28.738 -0.384 0.000 1.300 89 Q HN 0.947 nan 8.270 nan 0.000 0.427 90 Q N 2.446 122.036 119.800 -0.351 0.000 2.235 90 Q HA 0.522 4.858 4.340 -0.007 0.000 0.256 90 Q C -0.576 175.310 176.000 -0.190 0.000 0.951 90 Q CA -0.514 55.142 55.803 -0.245 0.000 0.890 90 Q CB 1.554 30.178 28.738 -0.190 0.000 1.279 90 Q HN 0.469 nan 8.270 nan 0.000 0.444 91 R N 1.673 122.121 120.500 -0.087 0.000 2.690 91 R HA 0.205 4.540 4.340 -0.007 0.000 0.419 91 R C 0.240 176.477 176.300 -0.104 0.000 1.090 91 R CA 0.047 56.097 56.100 -0.082 0.000 1.064 91 R CB 0.363 30.639 30.300 -0.041 0.000 1.391 91 R HN 0.829 nan 8.270 nan 0.000 0.586 92 S N 0.575 116.253 115.700 -0.036 0.000 2.439 92 S HA 0.100 4.566 4.470 -0.007 0.000 0.224 92 S C 0.616 175.188 174.600 -0.047 0.000 1.029 92 S CA 0.310 58.497 58.200 -0.021 0.000 0.946 92 S CB 0.267 63.545 63.200 0.131 0.000 0.797 92 S HN 0.379 nan 8.310 nan 0.000 0.504 93 N N -0.510 118.175 118.700 -0.025 0.000 2.406 93 N HA 0.099 4.834 4.740 -0.007 0.000 0.283 93 N C -1.804 173.735 175.510 0.048 0.000 1.074 93 N CA -0.479 52.589 53.050 0.030 0.000 0.916 93 N CB 1.229 39.733 38.487 0.028 0.000 1.639 93 N HN 0.346 nan 8.380 nan 0.000 0.485 94 W N 5.883 127.152 121.300 -0.052 0.000 2.210 94 W HA 0.339 4.994 4.660 -0.007 0.000 0.330 94 W C -2.116 174.383 176.519 -0.033 0.000 1.334 94 W CA -0.373 56.945 57.345 -0.045 0.000 1.227 94 W CB 0.380 29.818 29.460 -0.037 0.000 1.178 94 W HN 0.395 nan 8.180 nan 0.000 0.560 95 P HA 0.229 nan 4.420 nan 0.000 0.278 95 P C -0.612 176.416 177.300 -0.454 0.000 1.258 95 P CA -0.352 62.083 63.100 -1.107 0.000 0.811 95 P CB 0.782 31.714 31.700 -1.280 0.000 1.063 96 I N 1.024 121.404 120.570 -0.316 0.000 2.668 96 I HA 0.075 4.241 4.170 -0.007 0.000 0.285 96 I C 0.881 176.823 176.117 -0.292 0.000 1.168 96 I CA 0.758 61.894 61.300 -0.272 0.000 1.424 96 I CB -0.215 37.648 38.000 -0.228 0.000 1.377 96 I HN 0.407 nan 8.210 nan 0.000 0.560 97 T N 2.891 117.248 114.554 -0.329 0.000 2.916 97 T HA 0.694 5.040 4.350 -0.007 0.000 0.292 97 T C -0.667 173.812 174.700 -0.368 0.000 1.055 97 T CA -0.779 61.184 62.100 -0.228 0.000 1.009 97 T CB 1.803 70.580 68.868 -0.151 0.000 1.118 97 T HN 0.167 nan 8.240 nan 0.000 0.497 98 F N -0.061 119.820 119.950 -0.114 0.000 2.561 98 F HA 0.689 5.211 4.527 -0.007 0.000 0.321 98 F C 1.146 176.932 175.800 -0.023 0.000 1.065 98 F CA -0.730 57.218 58.000 -0.086 0.000 0.934 98 F CB 1.808 40.717 39.000 -0.151 0.000 1.215 98 F HN 1.014 nan 8.300 nan 0.000 0.471 99 G N 0.510 109.441 108.800 0.219 0.000 2.667 99 G HA2 0.203 4.159 3.960 -0.007 0.000 0.250 99 G HA3 0.203 4.159 3.960 -0.007 0.000 0.250 99 G C 0.195 175.287 174.900 0.320 0.000 1.212 99 G CA -0.364 44.857 45.100 0.202 0.000 0.874 99 G HN 0.547 nan 8.290 nan 0.000 0.561 100 Q N -0.251 119.694 119.800 0.242 0.000 2.403 100 Q HA 0.241 4.577 4.340 -0.007 0.000 0.203 100 Q C 1.148 177.302 176.000 0.256 0.000 0.932 100 Q CA 0.705 56.664 55.803 0.261 0.000 0.945 100 Q CB 0.276 29.104 28.738 0.149 0.000 1.045 100 Q HN 1.198 nan 8.270 nan 0.000 0.511 101 G N 0.277 109.175 108.800 0.162 0.000 2.650 101 G HA2 -0.140 3.815 3.960 -0.007 0.000 0.686 101 G HA3 -0.140 3.815 3.960 -0.007 0.000 0.686 101 G C -0.781 174.111 174.900 -0.013 0.000 1.205 101 G CA -0.717 44.291 45.100 -0.154 0.000 0.781 101 G HN 0.014 nan 8.290 nan 0.000 0.648 102 T N 1.521 116.085 114.554 0.016 0.000 2.791 102 T HA 0.545 4.890 4.350 -0.007 0.000 0.288 102 T C 0.552 175.308 174.700 0.093 0.000 0.999 102 T CA -0.550 61.601 62.100 0.086 0.000 0.952 102 T CB 1.283 70.235 68.868 0.140 0.000 0.938 102 T HN 0.697 nan 8.240 nan 0.000 0.444 103 R N 3.888 124.437 120.500 0.082 0.000 2.267 103 R HA 0.405 4.740 4.340 -0.007 0.000 0.319 103 R C -0.748 175.654 176.300 0.170 0.000 1.067 103 R CA -0.442 55.728 56.100 0.116 0.000 0.936 103 R CB 0.299 30.657 30.300 0.098 0.000 1.006 103 R HN 0.543 nan 8.270 nan 0.000 0.452 104 L N 4.616 125.979 121.223 0.234 0.000 2.262 104 L HA 0.346 4.682 4.340 -0.007 0.000 0.288 104 L C -0.434 176.687 176.870 0.418 0.000 1.035 104 L CA -0.234 54.762 54.840 0.259 0.000 0.820 104 L CB 1.172 43.344 42.059 0.189 0.000 1.204 104 L HN 0.719 nan 8.230 nan 0.000 0.424 105 E N 5.272 125.729 120.200 0.427 0.000 2.207 105 E HA 0.355 4.700 4.350 -0.007 0.000 0.270 105 E C -0.755 176.008 176.600 0.272 0.000 0.927 105 E CA -0.862 55.770 56.400 0.387 0.000 0.799 105 E CB 1.966 31.857 29.700 0.318 0.000 1.172 105 E HN 0.544 nan 8.360 nan 0.000 0.404 106 I N 3.939 124.387 120.570 -0.202 0.000 2.505 106 I HA 0.048 4.214 4.170 -0.007 0.000 0.287 106 I C 0.816 176.748 176.117 -0.307 0.000 1.104 106 I CA 0.170 61.079 61.300 -0.651 0.000 1.387 106 I CB 0.197 37.643 38.000 -0.923 0.000 1.404 106 I HN 0.226 nan 8.210 nan 0.000 0.528 107 K N 7.957 128.250 120.400 -0.177 0.000 2.322 107 K HA 0.348 4.663 4.320 -0.007 0.000 0.283 107 K C -0.417 175.985 176.600 -0.330 0.000 1.042 107 K CA -0.343 55.871 56.287 -0.122 0.000 0.958 107 K CB 0.893 33.426 32.500 0.054 0.000 0.984 107 K HN 0.603 nan 8.250 nan 0.000 0.473 108 R N 1.588 121.761 120.500 -0.545 0.000 2.799 108 R HA 0.203 4.539 4.340 -0.007 0.000 0.270 108 R C -0.818 175.343 176.300 -0.231 0.000 1.010 108 R CA -0.593 55.183 56.100 -0.539 0.000 0.916 108 R CB 1.778 31.454 30.300 -1.040 0.000 1.228 108 R HN 0.922 nan 8.270 nan 0.000 0.469 109 T N -0.881 113.614 114.554 -0.098 0.000 2.900 109 T HA 0.141 4.486 4.350 -0.007 0.000 0.307 109 T C 0.554 175.353 174.700 0.164 0.000 1.065 109 T CA -0.642 61.482 62.100 0.040 0.000 1.105 109 T CB 0.678 69.562 68.868 0.026 0.000 0.979 109 T HN 0.203 nan 8.240 nan 0.000 0.544 110 V N 2.177 122.223 119.914 0.220 0.000 2.557 110 V HA 0.411 4.527 4.120 -0.007 0.000 0.301 110 V C 0.811 177.046 176.094 0.236 0.000 1.026 110 V CA 0.296 62.762 62.300 0.277 0.000 1.137 110 V CB -0.541 31.387 31.823 0.175 0.000 0.917 110 V HN 1.236 nan 8.190 nan 0.000 0.484 111 A N 4.862 127.869 122.820 0.312 0.000 2.359 111 A HA 0.838 5.153 4.320 -0.007 0.000 0.303 111 A C 0.004 177.730 177.584 0.237 0.000 1.066 111 A CA -0.242 51.931 52.037 0.227 0.000 0.730 111 A CB 1.339 20.450 19.000 0.185 0.000 1.211 111 A HN 1.294 nan 8.150 nan 0.000 0.439 112 A N 4.228 127.139 122.820 0.151 0.000 2.388 112 A HA 0.707 5.022 4.320 -0.007 0.000 0.257 112 A C -2.201 175.383 177.584 -0.000 0.000 1.095 112 A CA -1.259 50.818 52.037 0.066 0.000 0.791 112 A CB -0.277 18.760 19.000 0.062 0.000 1.029 112 A HN 0.613 nan 8.150 nan 0.000 0.489 113 P HA 0.215 nan 4.420 nan 0.000 0.277 113 P C -0.286 176.978 177.300 -0.061 0.000 1.240 113 P CA -0.177 62.905 63.100 -0.030 0.000 0.798 113 P CB 1.084 32.644 31.700 -0.233 0.000 0.979 114 S N 0.708 116.402 115.700 -0.011 0.000 2.554 114 S HA 0.507 4.972 4.470 -0.007 0.000 0.278 114 S C -0.069 174.368 174.600 -0.271 0.000 1.242 114 S CA -0.663 57.443 58.200 -0.157 0.000 1.051 114 S CB 0.701 63.842 63.200 -0.097 0.000 0.986 114 S HN 0.249 nan 8.310 nan 0.000 0.502 115 V N 3.030 122.624 119.914 -0.534 0.000 2.555 115 V HA 0.643 4.759 4.120 -0.007 0.000 0.302 115 V C -1.095 174.558 176.094 -0.735 0.000 1.038 115 V CA -0.686 61.359 62.300 -0.425 0.000 0.887 115 V CB 0.914 32.570 31.823 -0.278 0.000 0.991 115 V HN 0.900 nan 8.190 nan 0.000 0.434 116 F N 3.872 123.756 119.950 -0.111 0.000 2.569 116 F HA 0.663 5.186 4.527 -0.008 0.000 0.312 116 F C -0.287 175.329 175.800 -0.307 0.000 1.109 116 F CA -0.544 57.309 58.000 -0.244 0.000 0.919 116 F CB 1.987 40.810 39.000 -0.294 0.000 1.211 116 F HN 0.317 nan 8.300 nan 0.000 0.446 117 I N 2.833 123.289 120.570 -0.190 0.000 2.530 117 I HA 0.585 4.750 4.170 -0.007 0.000 0.297 117 I C -1.636 174.314 176.117 -0.279 0.000 1.011 117 I CA -0.678 60.591 61.300 -0.051 0.000 1.107 117 I CB 1.286 39.403 38.000 0.194 0.000 1.285 117 I HN 0.453 nan 8.210 nan 0.000 0.436 118 F N 7.371 127.469 119.950 0.248 0.000 2.493 118 F HA 0.551 5.073 4.527 -0.008 0.000 0.329 118 F C -2.243 173.517 175.800 -0.066 0.000 1.126 118 F CA -2.257 55.777 58.000 0.055 0.000 0.937 118 F CB 1.221 40.246 39.000 0.041 0.000 1.146 118 F HN 0.259 nan 8.300 nan 0.000 0.442 119 P HA 0.208 nan 4.420 nan 0.000 0.274 119 P C -2.535 174.628 177.300 -0.229 0.000 1.246 119 P CA -1.380 61.370 63.100 -0.584 0.000 0.795 119 P CB -0.135 30.956 31.700 -1.015 0.000 1.006 120 P HA 0.015 nan 4.420 nan 0.000 0.269 120 P C -0.096 177.095 177.300 -0.182 0.000 1.215 120 P CA 0.124 63.066 63.100 -0.264 0.000 0.780 120 P CB 0.184 31.603 31.700 -0.469 0.000 0.898 121 S N 0.260 115.879 115.700 -0.135 0.000 2.617 121 S HA 0.144 4.610 4.470 -0.007 0.000 0.269 121 S C 0.829 175.384 174.600 -0.074 0.000 1.292 121 S CA -0.449 57.697 58.200 -0.091 0.000 1.010 121 S CB 0.507 63.660 63.200 -0.077 0.000 0.944 121 S HN 0.341 nan 8.310 nan 0.000 0.536 122 D N 0.640 121.013 120.400 -0.044 0.000 2.178 122 D HA -0.100 4.536 4.640 -0.007 0.000 0.202 122 D C 1.698 177.981 176.300 -0.028 0.000 0.974 122 D CA 1.121 55.106 54.000 -0.024 0.000 0.841 122 D CB -0.257 40.538 40.800 -0.009 0.000 0.953 122 D HN 0.854 nan 8.370 nan 0.000 0.478 123 E N 0.669 120.848 120.200 -0.035 0.000 2.085 123 E HA -0.236 4.110 4.350 -0.007 0.000 0.194 123 E C 1.973 178.549 176.600 -0.041 0.000 0.994 123 E CA 0.997 57.377 56.400 -0.034 0.000 0.801 123 E CB 0.089 29.767 29.700 -0.037 0.000 0.743 123 E HN 0.274 nan 8.360 nan 0.000 0.453 124 Q N 0.151 119.916 119.800 -0.058 0.000 2.123 124 Q HA -0.115 4.220 4.340 -0.007 0.000 0.199 124 Q C 2.421 178.382 176.000 -0.065 0.000 0.966 124 Q CA 0.696 56.458 55.803 -0.069 0.000 0.845 124 Q CB 0.027 28.707 28.738 -0.096 0.000 0.907 124 Q HN 0.337 nan 8.270 nan 0.000 0.439 125 L N 0.828 122.012 121.223 -0.065 0.000 2.079 125 L HA -0.229 4.107 4.340 -0.007 0.000 0.210 125 L C 2.381 179.244 176.870 -0.012 0.000 1.081 125 L CA 1.381 56.197 54.840 -0.040 0.000 0.752 125 L CB -0.309 41.744 42.059 -0.010 0.000 0.896 125 L HN 0.162 nan 8.230 nan 0.000 0.433 126 K N -0.473 119.920 120.400 -0.012 0.000 2.152 126 K HA -0.123 4.192 4.320 -0.007 0.000 0.206 126 K C 2.025 178.620 176.600 -0.008 0.000 1.048 126 K CA 1.581 57.865 56.287 -0.005 0.000 0.933 126 K CB -0.235 32.261 32.500 -0.007 0.000 0.721 126 K HN 0.250 nan 8.250 nan 0.000 0.447 127 S N -0.279 115.411 115.700 -0.017 0.000 2.522 127 S HA 0.042 4.507 4.470 -0.007 0.000 0.227 127 S C 1.266 175.858 174.600 -0.014 0.000 0.986 127 S CA 0.729 58.918 58.200 -0.017 0.000 0.929 127 S CB 0.336 63.521 63.200 -0.025 0.000 0.769 127 S HN 0.612 nan 8.310 nan 0.000 0.529 128 G N 1.006 109.799 108.800 -0.011 0.000 2.131 128 G HA2 -0.198 3.757 3.960 -0.007 0.000 0.223 128 G HA3 -0.198 3.757 3.960 -0.007 0.000 0.223 128 G C 0.037 174.931 174.900 -0.010 0.000 0.990 128 G CA 0.151 45.250 45.100 -0.001 0.000 0.671 128 G HN 0.476 nan 8.290 nan 0.000 0.521 129 T N -0.167 114.366 114.554 -0.036 0.000 2.900 129 T HA 0.787 5.133 4.350 -0.007 0.000 0.295 129 T C -0.277 174.349 174.700 -0.124 0.000 1.044 129 T CA 0.292 62.356 62.100 -0.060 0.000 0.995 129 T CB 2.099 70.934 68.868 -0.055 0.000 1.072 129 T HN 1.516 nan 8.240 nan 0.000 0.473 130 A N 1.813 124.528 122.820 -0.176 0.000 2.332 130 A HA 0.705 5.021 4.320 -0.007 0.000 0.300 130 A C -0.256 177.155 177.584 -0.289 0.000 1.153 130 A CA -0.690 51.135 52.037 -0.354 0.000 0.764 130 A CB 0.837 19.460 19.000 -0.629 0.000 1.174 130 A HN 0.641 nan 8.150 nan 0.000 0.467 131 S N 1.452 117.000 115.700 -0.253 0.000 2.422 131 S HA 0.508 4.973 4.470 -0.007 0.000 0.308 131 S C -0.117 174.378 174.600 -0.175 0.000 1.097 131 S CA -0.487 57.601 58.200 -0.187 0.000 1.099 131 S CB 1.127 64.256 63.200 -0.118 0.000 0.976 131 S HN 0.605 nan 8.310 nan 0.000 0.471 132 V N 3.906 123.710 119.914 -0.184 0.000 2.394 132 V HA 0.499 4.615 4.120 -0.007 0.000 0.282 132 V C -0.094 176.079 176.094 0.132 0.000 1.031 132 V CA -0.729 61.552 62.300 -0.032 0.000 0.881 132 V CB 1.227 32.987 31.823 -0.105 0.000 0.982 132 V HN 0.620 nan 8.190 nan 0.000 0.451 133 V N 3.722 123.888 119.914 0.421 0.000 2.513 133 V HA 0.449 4.565 4.120 -0.007 0.000 0.299 133 V C -0.183 176.352 176.094 0.734 0.000 1.035 133 V CA -0.467 62.159 62.300 0.543 0.000 0.889 133 V CB 1.856 33.886 31.823 0.344 0.000 0.988 133 V HN 1.037 nan 8.190 nan 0.000 0.440 134 c N 6.629 125.605 118.600 0.627 0.000 2.345 134 c HA 0.790 5.356 4.570 -0.007 0.000 0.323 134 c C -0.625 173.634 174.090 0.282 0.000 1.276 134 c CA -0.587 55.919 56.329 0.294 0.000 1.543 134 c CB 0.505 42.913 42.510 -0.170 0.000 2.211 134 c HN 0.842 nan 8.230 nan 0.000 0.493 135 L N 7.508 128.914 121.223 0.305 0.000 2.313 135 L HA 0.693 5.029 4.340 -0.007 0.000 0.283 135 L C -0.935 176.093 176.870 0.264 0.000 1.013 135 L CA -0.143 54.902 54.840 0.343 0.000 0.816 135 L CB 1.228 43.588 42.059 0.501 0.000 1.236 135 L HN 0.629 nan 8.230 nan 0.000 0.419 136 L N 5.040 126.397 121.223 0.223 0.000 2.296 136 L HA 0.528 4.863 4.340 -0.007 0.000 0.286 136 L C -0.265 176.841 176.870 0.394 0.000 1.023 136 L CA -0.511 54.442 54.840 0.188 0.000 0.812 136 L CB 1.323 43.337 42.059 -0.076 0.000 1.223 136 L HN 0.682 nan 8.230 nan 0.000 0.421 137 N N 3.225 122.147 118.700 0.371 0.000 2.372 137 N HA 0.156 4.892 4.740 -0.007 0.000 0.291 137 N C -0.633 175.057 175.510 0.300 0.000 1.024 137 N CA -0.454 52.799 53.050 0.337 0.000 0.873 137 N CB 1.111 39.815 38.487 0.361 0.000 1.206 137 N HN 0.642 nan 8.380 nan 0.000 0.486 138 N N 1.762 120.564 118.700 0.171 0.000 2.642 138 N HA -0.220 4.515 4.740 -0.007 0.000 0.269 138 N C -1.483 174.102 175.510 0.125 0.000 1.073 138 N CA 1.041 54.129 53.050 0.062 0.000 0.748 138 N CB -1.416 37.105 38.487 0.056 0.000 0.894 138 N HN 0.495 nan 8.380 nan 0.000 0.548 139 F N -1.441 118.544 119.950 0.058 0.000 2.579 139 F HA 0.827 5.350 4.527 -0.007 0.000 0.324 139 F C -0.505 175.432 175.800 0.228 0.000 1.058 139 F CA -1.414 56.597 58.000 0.018 0.000 0.944 139 F CB 1.479 40.317 39.000 -0.271 0.000 1.245 139 F HN 0.050 nan 8.300 nan 0.000 0.477 140 Y N 2.588 123.092 120.300 0.340 0.000 2.479 140 Y HA 0.576 5.121 4.550 -0.007 0.000 0.338 140 Y C -2.908 173.289 175.900 0.495 0.000 1.055 140 Y CA -2.430 55.888 58.100 0.364 0.000 1.023 140 Y CB 2.652 41.210 38.460 0.163 0.000 1.287 140 Y HN 0.521 nan 8.280 nan 0.000 0.447 141 P HA 0.179 nan 4.420 nan 0.000 0.277 141 P C 0.165 177.412 177.300 -0.088 0.000 1.271 141 P CA -0.128 62.379 63.100 -0.989 0.000 0.795 141 P CB 1.160 32.446 31.700 -0.690 0.000 1.101 142 R N 0.146 120.505 120.500 -0.236 0.000 2.139 142 R HA -0.141 4.195 4.340 -0.007 0.000 0.243 142 R C 0.967 177.316 176.300 0.081 0.000 1.145 142 R CA 1.023 56.970 56.100 -0.254 0.000 0.976 142 R CB -0.270 29.598 30.300 -0.719 0.000 0.866 142 R HN 0.553 nan 8.270 nan 0.000 0.449 143 E N 0.534 120.732 120.200 -0.003 0.000 2.491 143 E HA 0.085 4.431 4.350 -0.007 0.000 0.250 143 E C -1.546 175.094 176.600 0.066 0.000 1.061 143 E CA 0.061 56.459 56.400 -0.002 0.000 0.942 143 E CB 0.538 30.192 29.700 -0.077 0.000 0.957 143 E HN 0.370 nan 8.360 nan 0.000 0.480 144 A N 5.094 127.938 122.820 0.040 0.000 2.515 144 A HA 0.407 4.722 4.320 -0.007 0.000 0.298 144 A C -1.064 176.487 177.584 -0.055 0.000 1.059 144 A CA -0.838 51.187 52.037 -0.020 0.000 0.698 144 A CB 1.559 20.429 19.000 -0.217 0.000 1.289 144 A HN 0.586 nan 8.150 nan 0.000 0.404 145 K N 1.546 121.903 120.400 -0.071 0.000 2.316 145 K HA 0.528 4.843 4.320 -0.007 0.000 0.267 145 K C -1.234 175.304 176.600 -0.103 0.000 1.025 145 K CA -0.353 55.893 56.287 -0.068 0.000 0.896 145 K CB 1.324 33.790 32.500 -0.057 0.000 1.124 145 K HN 0.772 nan 8.250 nan 0.000 0.451 146 V N 5.086 124.939 119.914 -0.102 0.000 2.378 146 V HA 0.374 4.490 4.120 -0.007 0.000 0.288 146 V C -1.259 174.744 176.094 -0.152 0.000 1.016 146 V CA -0.334 61.867 62.300 -0.165 0.000 0.840 146 V CB 1.412 33.116 31.823 -0.198 0.000 0.994 146 V HN 0.834 nan 8.190 nan 0.000 0.431 147 Q N 5.164 124.848 119.800 -0.192 0.000 2.309 147 Q HA 0.503 4.838 4.340 -0.007 0.000 0.264 147 Q C -1.611 174.262 176.000 -0.210 0.000 1.008 147 Q CA -0.415 55.322 55.803 -0.109 0.000 0.853 147 Q CB 2.717 31.422 28.738 -0.055 0.000 1.314 147 Q HN 0.826 nan 8.270 nan 0.000 0.448 148 W N 1.525 122.820 121.300 -0.008 0.000 2.469 148 W HA 0.438 5.092 4.660 -0.009 0.000 0.320 148 W C -0.107 176.384 176.519 -0.047 0.000 1.086 148 W CA -0.406 56.933 57.345 -0.010 0.000 1.211 148 W CB 1.205 30.677 29.460 0.020 0.000 1.298 148 W HN 0.259 nan 8.180 nan 0.000 0.525 149 K N 1.889 122.390 120.400 0.168 0.000 2.345 149 K HA 0.644 4.960 4.320 -0.007 0.000 0.255 149 K C -1.384 175.180 176.600 -0.061 0.000 0.934 149 K CA -0.819 55.482 56.287 0.024 0.000 0.801 149 K CB 2.160 34.640 32.500 -0.032 0.000 1.137 149 K HN 0.185 nan 8.250 nan 0.000 0.424 150 V N 3.504 123.303 119.914 -0.192 0.000 2.443 150 V HA 0.149 4.265 4.120 -0.007 0.000 0.293 150 V C -0.596 175.277 176.094 -0.369 0.000 1.021 150 V CA -0.752 61.265 62.300 -0.471 0.000 0.848 150 V CB 1.479 32.897 31.823 -0.675 0.000 0.998 150 V HN 0.900 nan 8.190 nan 0.000 0.424 151 D N 3.712 123.925 120.400 -0.312 0.000 2.751 151 D HA -0.239 4.396 4.640 -0.007 0.000 0.233 151 D C 0.837 177.079 176.300 -0.097 0.000 1.149 151 D CA 1.419 55.338 54.000 -0.135 0.000 0.682 151 D CB -1.060 39.742 40.800 0.004 0.000 1.068 151 D HN 1.004 nan 8.370 nan 0.000 0.429 152 N N -2.443 116.189 118.700 -0.112 0.000 2.863 152 N HA -0.253 4.482 4.740 -0.007 0.000 0.245 152 N C -0.230 175.245 175.510 -0.059 0.000 1.001 152 N CA 1.184 54.189 53.050 -0.075 0.000 0.901 152 N CB -0.448 38.006 38.487 -0.056 0.000 1.124 152 N HN 0.537 nan 8.380 nan 0.000 0.582 153 A N 0.439 123.217 122.820 -0.070 0.000 2.276 153 A HA 0.609 4.924 4.320 -0.007 0.000 0.316 153 A C -0.000 177.561 177.584 -0.038 0.000 1.229 153 A CA -0.489 51.520 52.037 -0.047 0.000 0.851 153 A CB 0.762 19.736 19.000 -0.042 0.000 1.165 153 A HN 0.300 nan 8.150 nan 0.000 0.513 154 L N 2.463 123.677 121.223 -0.015 0.000 2.499 154 L HA 0.137 4.473 4.340 -0.007 0.000 0.273 154 L C 0.172 177.054 176.870 0.020 0.000 1.195 154 L CA 0.861 55.706 54.840 0.008 0.000 0.882 154 L CB 0.191 42.253 42.059 0.005 0.000 1.133 154 L HN 0.689 nan 8.230 nan 0.000 0.483 155 Q N 3.181 123.016 119.800 0.059 0.000 2.221 155 Q HA 0.479 4.815 4.340 -0.007 0.000 0.242 155 Q C -0.731 175.308 176.000 0.066 0.000 0.940 155 Q CA -0.358 55.479 55.803 0.058 0.000 0.896 155 Q CB 1.704 30.490 28.738 0.081 0.000 1.226 155 Q HN 0.728 nan 8.270 nan 0.000 0.463 156 S N -1.152 114.575 115.700 0.044 0.000 2.614 156 S HA 0.536 5.001 4.470 -0.007 0.000 0.275 156 S C 0.283 174.902 174.600 0.031 0.000 1.161 156 S CA 0.429 58.653 58.200 0.041 0.000 0.969 156 S CB 0.747 63.964 63.200 0.028 0.000 1.059 156 S HN 0.860 nan 8.310 nan 0.000 0.482 157 G N 4.273 113.094 108.800 0.036 0.000 2.205 157 G HA2 -0.275 3.680 3.960 -0.007 0.000 0.261 157 G HA3 -0.275 3.680 3.960 -0.007 0.000 0.261 157 G C 0.242 175.151 174.900 0.015 0.000 0.980 157 G CA 0.598 45.713 45.100 0.026 0.000 0.632 157 G HN 1.061 nan 8.290 nan 0.000 0.533 158 N N -0.587 118.117 118.700 0.006 0.000 2.234 158 N HA 0.394 5.129 4.740 -0.007 0.000 0.227 158 N C 0.336 175.807 175.510 -0.066 0.000 1.151 158 N CA 0.313 53.346 53.050 -0.028 0.000 0.865 158 N CB 0.721 39.185 38.487 -0.039 0.000 1.066 158 N HN 0.651 nan 8.380 nan 0.000 0.515 159 S N -0.337 115.353 115.700 -0.016 0.000 2.569 159 S HA 0.433 4.898 4.470 -0.007 0.000 0.280 159 S C -1.193 173.448 174.600 0.068 0.000 1.111 159 S CA -0.745 57.455 58.200 0.001 0.000 0.887 159 S CB 2.496 65.737 63.200 0.067 0.000 1.095 159 S HN 0.187 nan 8.310 nan 0.000 0.476 160 Q N 0.665 120.514 119.800 0.083 0.000 2.397 160 Q HA 0.508 4.844 4.340 -0.007 0.000 0.275 160 Q C -1.112 174.963 176.000 0.126 0.000 1.090 160 Q CA -0.758 55.097 55.803 0.088 0.000 0.809 160 Q CB 2.548 31.319 28.738 0.055 0.000 1.362 160 Q HN 0.873 nan 8.270 nan 0.000 0.431 161 E N 0.026 120.296 120.200 0.116 0.000 2.320 161 E HA 0.753 5.099 4.350 -0.007 0.000 0.264 161 E C -1.172 175.488 176.600 0.100 0.000 0.923 161 E CA -0.911 55.565 56.400 0.126 0.000 0.796 161 E CB 2.266 32.045 29.700 0.132 0.000 1.262 161 E HN 0.306 nan 8.360 nan 0.000 0.428 162 S N 0.877 116.643 115.700 0.110 0.000 2.546 162 S HA 0.456 4.921 4.470 -0.007 0.000 0.272 162 S C -1.506 173.163 174.600 0.114 0.000 1.140 162 S CA -0.635 57.622 58.200 0.095 0.000 0.920 162 S CB 1.478 64.728 63.200 0.083 0.000 1.083 162 S HN 0.427 nan 8.310 nan 0.000 0.476 163 V N 3.724 123.700 119.914 0.103 0.000 2.680 163 V HA 0.619 4.735 4.120 -0.007 0.000 0.309 163 V C 0.691 176.857 176.094 0.120 0.000 1.052 163 V CA -0.774 61.600 62.300 0.122 0.000 0.908 163 V CB 1.841 33.715 31.823 0.085 0.000 1.001 163 V HN 1.012 nan 8.190 nan 0.000 0.431 164 T N 0.557 115.193 114.554 0.137 0.000 2.828 164 T HA 0.366 4.711 4.350 -0.007 0.000 0.290 164 T C 0.049 174.855 174.700 0.176 0.000 1.019 164 T CA -0.669 61.501 62.100 0.117 0.000 1.031 164 T CB 0.775 69.685 68.868 0.070 0.000 1.001 164 T HN 0.597 nan 8.240 nan 0.000 0.531 165 E N 0.799 121.067 120.200 0.113 0.000 2.408 165 E HA 0.037 4.383 4.350 -0.007 0.000 0.259 165 E C 0.278 176.877 176.600 -0.003 0.000 1.110 165 E CA -0.137 56.330 56.400 0.112 0.000 0.929 165 E CB 0.392 30.128 29.700 0.060 0.000 0.971 165 E HN 0.728 nan 8.360 nan 0.000 0.438 166 Q N 1.557 121.299 119.800 -0.096 0.000 2.286 166 Q HA -0.098 4.238 4.340 -0.007 0.000 0.290 166 Q C -0.086 175.752 176.000 -0.271 0.000 1.049 166 Q CA 0.259 55.785 55.803 -0.462 0.000 0.923 166 Q CB 0.516 29.028 28.738 -0.377 0.000 1.183 166 Q HN 0.338 nan 8.270 nan 0.000 0.383 167 D N 1.698 121.913 120.400 -0.309 0.000 2.425 167 D HA -0.056 4.579 4.640 -0.007 0.000 0.247 167 D C 0.695 176.905 176.300 -0.149 0.000 1.147 167 D CA 0.383 54.274 54.000 -0.182 0.000 0.879 167 D CB 1.051 41.750 40.800 -0.168 0.000 1.179 167 D HN 0.726 nan 8.370 nan 0.000 0.456 168 S N 3.554 119.197 115.700 -0.094 0.000 2.453 168 S HA -0.136 4.330 4.470 -0.007 0.000 0.231 168 S C 1.585 176.142 174.600 -0.073 0.000 1.005 168 S CA 0.672 58.830 58.200 -0.071 0.000 0.949 168 S CB 0.181 63.359 63.200 -0.036 0.000 0.774 168 S HN 0.574 nan 8.310 nan 0.000 0.510 169 K N 1.487 121.842 120.400 -0.075 0.000 2.078 169 K HA -0.038 4.278 4.320 -0.007 0.000 0.203 169 K C 0.946 177.494 176.600 -0.087 0.000 1.043 169 K CA 1.525 57.772 56.287 -0.066 0.000 0.960 169 K CB -0.032 32.438 32.500 -0.049 0.000 0.761 169 K HN 0.548 nan 8.250 nan 0.000 0.448 170 D N -1.473 118.864 120.400 -0.106 0.000 2.469 170 D HA 0.101 4.737 4.640 -0.007 0.000 0.215 170 D C -0.292 175.903 176.300 -0.175 0.000 1.154 170 D CA -0.040 53.890 54.000 -0.117 0.000 0.832 170 D CB 0.750 41.503 40.800 -0.079 0.000 1.008 170 D HN 0.057 nan 8.370 nan 0.000 0.506 171 S N -0.787 114.778 115.700 -0.224 0.000 3.476 171 S HA -0.194 4.271 4.470 -0.007 0.000 0.309 171 S C 0.642 175.025 174.600 -0.361 0.000 1.222 171 S CA 1.170 59.178 58.200 -0.321 0.000 0.922 171 S CB -2.545 60.430 63.200 -0.375 0.000 1.023 171 S HN 0.854 nan 8.310 nan 0.000 0.591 172 T N -1.412 112.959 114.554 -0.304 0.000 2.897 172 T HA 0.738 5.083 4.350 -0.007 0.000 0.278 172 T C -0.245 174.116 174.700 -0.566 0.000 0.981 172 T CA -0.598 61.334 62.100 -0.281 0.000 0.973 172 T CB 0.955 69.745 68.868 -0.129 0.000 1.092 172 T HN 0.183 nan 8.240 nan 0.000 0.543 173 Y N -0.801 119.238 120.300 -0.434 0.000 2.549 173 Y HA 0.633 5.179 4.550 -0.007 0.000 0.339 173 Y C 0.496 175.963 175.900 -0.722 0.000 1.053 173 Y CA -0.867 56.880 58.100 -0.588 0.000 1.105 173 Y CB 2.596 40.599 38.460 -0.762 0.000 1.258 173 Y HN 0.721 nan 8.280 nan 0.000 0.478 174 S N 1.933 117.549 115.700 -0.140 0.000 2.568 174 S HA 0.739 5.204 4.470 -0.007 0.000 0.293 174 S C -1.675 173.067 174.600 0.237 0.000 1.089 174 S CA -0.747 57.504 58.200 0.086 0.000 0.945 174 S CB 1.795 65.057 63.200 0.104 0.000 1.077 174 S HN 0.549 nan 8.310 nan 0.000 0.485 175 L N 2.201 123.664 121.223 0.400 0.000 2.445 175 L HA 0.749 5.085 4.340 -0.007 0.000 0.262 175 L C -0.854 176.164 176.870 0.248 0.000 0.974 175 L CA -0.245 54.794 54.840 0.331 0.000 0.822 175 L CB 2.062 44.377 42.059 0.428 0.000 1.339 175 L HN 0.774 nan 8.230 nan 0.000 0.409 176 S N 1.902 117.722 115.700 0.200 0.000 2.503 176 S HA 0.751 5.216 4.470 -0.007 0.000 0.301 176 S C -0.737 173.987 174.600 0.206 0.000 1.087 176 S CA -0.603 57.718 58.200 0.201 0.000 1.042 176 S CB 1.816 65.117 63.200 0.168 0.000 1.043 176 S HN 0.621 nan 8.310 nan 0.000 0.489 177 S N 1.531 117.393 115.700 0.270 0.000 2.502 177 S HA 0.689 5.154 4.470 -0.007 0.000 0.304 177 S C -1.007 173.898 174.600 0.509 0.000 1.097 177 S CA -0.461 57.959 58.200 0.367 0.000 1.045 177 S CB 1.157 64.581 63.200 0.374 0.000 1.019 177 S HN 0.817 nan 8.310 nan 0.000 0.481 178 T N 5.072 119.821 114.554 0.326 0.000 2.791 178 T HA 0.396 4.742 4.350 -0.007 0.000 0.288 178 T C -0.769 173.873 174.700 -0.097 0.000 0.999 178 T CA -0.390 61.798 62.100 0.146 0.000 0.952 178 T CB 0.910 69.822 68.868 0.074 0.000 0.938 178 T HN 0.523 nan 8.240 nan 0.000 0.444 179 L N 4.306 125.233 121.223 -0.492 0.000 2.265 179 L HA 0.528 4.864 4.340 -0.007 0.000 0.288 179 L C -0.159 176.490 176.870 -0.368 0.000 1.058 179 L CA 0.367 54.773 54.840 -0.723 0.000 0.809 179 L CB 0.718 41.874 42.059 -1.504 0.000 1.179 179 L HN 0.569 nan 8.230 nan 0.000 0.429 180 T N 6.717 121.134 114.554 -0.229 0.000 2.770 180 T HA 0.661 5.007 4.350 -0.007 0.000 0.283 180 T C -0.323 174.322 174.700 -0.091 0.000 0.988 180 T CA -0.365 61.651 62.100 -0.141 0.000 0.957 180 T CB 0.760 69.573 68.868 -0.092 0.000 0.930 180 T HN 0.447 nan 8.240 nan 0.000 0.443 181 L N 1.601 122.786 121.223 -0.063 0.000 2.303 181 L HA 0.665 5.000 4.340 -0.007 0.000 0.256 181 L C 0.609 177.489 176.870 0.017 0.000 1.034 181 L CA -1.361 53.486 54.840 0.013 0.000 0.832 181 L CB 1.989 44.114 42.059 0.109 0.000 1.403 181 L HN 0.665 nan 8.230 nan 0.000 0.419 182 S N -0.630 115.101 115.700 0.052 0.000 2.585 182 S HA 0.104 4.569 4.470 -0.007 0.000 0.273 182 S C 0.844 175.502 174.600 0.096 0.000 1.339 182 S CA -0.347 57.884 58.200 0.052 0.000 1.028 182 S CB 1.294 64.526 63.200 0.052 0.000 0.906 182 S HN 0.779 nan 8.310 nan 0.000 0.528 183 K N 1.688 122.133 120.400 0.074 0.000 2.044 183 K HA -0.217 4.099 4.320 -0.007 0.000 0.210 183 K C 2.194 178.900 176.600 0.177 0.000 1.049 183 K CA 1.646 58.010 56.287 0.128 0.000 0.927 183 K CB -1.038 31.509 32.500 0.078 0.000 0.713 183 K HN 0.787 nan 8.250 nan 0.000 0.443 184 A N 1.555 124.443 122.820 0.113 0.000 1.859 184 A HA -0.281 4.035 4.320 -0.007 0.000 0.217 184 A C 2.014 179.665 177.584 0.112 0.000 1.198 184 A CA 2.332 54.424 52.037 0.092 0.000 0.629 184 A CB -1.142 17.894 19.000 0.060 0.000 0.830 184 A HN 0.648 nan 8.150 nan 0.000 0.446 185 D N -1.985 118.499 120.400 0.139 0.000 2.104 185 D HA -0.210 4.425 4.640 -0.007 0.000 0.194 185 D C 1.784 178.267 176.300 0.305 0.000 0.994 185 D CA 1.695 55.808 54.000 0.187 0.000 0.830 185 D CB -0.438 40.471 40.800 0.181 0.000 0.959 185 D HN 0.503 nan 8.370 nan 0.000 0.452 186 Y N 1.496 121.911 120.300 0.192 0.000 2.151 186 Y HA -0.172 4.376 4.550 -0.004 0.000 0.284 186 Y C 1.827 177.893 175.900 0.275 0.000 1.166 186 Y CA 2.086 60.335 58.100 0.247 0.000 1.163 186 Y CB -0.270 38.234 38.460 0.073 0.000 0.974 186 Y HN 0.083 nan 8.280 nan 0.000 0.511 187 E N -0.381 119.852 120.200 0.055 0.000 2.511 187 E HA -0.087 4.259 4.350 -0.007 0.000 0.196 187 E C 1.583 178.156 176.600 -0.045 0.000 1.066 187 E CA 0.270 56.641 56.400 -0.048 0.000 0.871 187 E CB 0.018 29.741 29.700 0.038 0.000 0.863 187 E HN 0.513 nan 8.360 nan 0.000 0.520 188 K N -0.116 120.258 120.400 -0.043 0.000 2.400 188 K HA 0.059 4.374 4.320 -0.007 0.000 0.194 188 K C 0.533 176.922 176.600 -0.351 0.000 1.033 188 K CA 0.365 56.538 56.287 -0.190 0.000 1.021 188 K CB 0.371 32.724 32.500 -0.246 0.000 0.808 188 K HN 0.120 nan 8.250 nan 0.000 0.505 189 H N -0.602 118.444 119.070 -0.040 0.000 2.676 189 H HA 0.277 4.830 4.556 -0.006 0.000 0.352 189 H C 0.607 175.887 175.328 -0.080 0.000 1.193 189 H CA -0.511 55.475 56.048 -0.103 0.000 1.243 189 H CB 1.833 31.452 29.762 -0.238 0.000 1.751 189 H HN -0.223 nan 8.280 nan 0.000 0.567 190 K N 0.597 121.001 120.400 0.008 0.000 2.273 190 K HA 0.110 4.425 4.320 -0.007 0.000 0.206 190 K C 0.284 176.881 176.600 -0.004 0.000 1.072 190 K CA 0.373 56.664 56.287 0.008 0.000 0.953 190 K CB 0.487 32.980 32.500 -0.012 0.000 1.043 190 K HN 0.274 nan 8.250 nan 0.000 0.477 191 V N 1.564 121.385 119.914 -0.156 0.000 2.495 191 V HA 0.453 4.569 4.120 -0.007 0.000 0.298 191 V C -1.816 174.002 176.094 -0.460 0.000 1.031 191 V CA -0.815 61.369 62.300 -0.194 0.000 0.871 191 V CB 1.100 32.853 31.823 -0.116 0.000 0.988 191 V HN 0.155 nan 8.190 nan 0.000 0.432 192 Y N 5.010 125.043 120.300 -0.445 0.000 2.328 192 Y HA 0.821 5.368 4.550 -0.005 0.000 0.336 192 Y C 0.401 176.100 175.900 -0.335 0.000 0.960 192 Y CA -0.108 57.734 58.100 -0.429 0.000 1.134 192 Y CB 2.085 40.114 38.460 -0.718 0.000 1.166 192 Y HN 0.925 nan 8.280 nan 0.000 0.464 193 A N 2.025 124.859 122.820 0.023 0.000 2.393 193 A HA 0.608 4.923 4.320 -0.007 0.000 0.306 193 A C -1.409 176.137 177.584 -0.063 0.000 1.050 193 A CA -0.711 51.312 52.037 -0.024 0.000 0.724 193 A CB 0.972 19.928 19.000 -0.074 0.000 1.248 193 A HN 0.847 nan 8.150 nan 0.000 0.424 194 c N 2.505 120.954 118.600 -0.252 0.000 2.251 194 c HA 0.617 5.183 4.570 -0.007 0.000 0.323 194 c C 0.068 173.954 174.090 -0.339 0.000 1.241 194 c CA -0.333 55.665 56.329 -0.553 0.000 1.601 194 c CB -0.794 41.304 42.510 -0.687 0.000 2.251 194 c HN 0.876 nan 8.230 nan 0.000 0.488 195 E N 4.536 124.556 120.200 -0.301 0.000 2.134 195 E HA 0.559 4.905 4.350 -0.007 0.000 0.278 195 E C -1.274 175.197 176.600 -0.214 0.000 0.959 195 E CA -0.315 55.960 56.400 -0.208 0.000 0.783 195 E CB 1.308 30.923 29.700 -0.142 0.000 1.095 195 E HN 0.617 nan 8.360 nan 0.000 0.399 196 V N 4.240 124.040 119.914 -0.189 0.000 2.448 196 V HA 0.316 4.432 4.120 -0.007 0.000 0.295 196 V C -0.324 175.692 176.094 -0.130 0.000 1.025 196 V CA -0.610 61.580 62.300 -0.184 0.000 0.859 196 V CB 1.941 33.631 31.823 -0.220 0.000 0.988 196 V HN 0.724 nan 8.190 nan 0.000 0.431 197 T N 4.334 118.824 114.554 -0.107 0.000 2.786 197 T HA 0.615 4.961 4.350 -0.007 0.000 0.283 197 T C -0.948 173.736 174.700 -0.028 0.000 0.992 197 T CA -0.374 61.686 62.100 -0.066 0.000 0.954 197 T CB 0.743 69.571 68.868 -0.067 0.000 0.934 197 T HN 0.839 nan 8.240 nan 0.000 0.440 198 H N 0.854 119.848 119.070 -0.126 0.000 2.996 198 H HA 0.302 4.853 4.556 -0.008 0.000 0.368 198 H C 0.900 176.187 175.328 -0.069 0.000 1.185 198 H CA -0.579 55.396 56.048 -0.122 0.000 1.160 198 H CB 1.780 31.436 29.762 -0.176 0.000 1.820 198 H HN 0.535 nan 8.280 nan 0.000 0.547 199 Q N 2.448 121.896 119.800 -0.588 0.000 2.173 199 Q HA -0.140 4.196 4.340 -0.007 0.000 0.208 199 Q C 1.431 177.376 176.000 -0.092 0.000 0.989 199 Q CA 2.060 57.671 55.803 -0.320 0.000 0.872 199 Q CB -0.324 28.200 28.738 -0.356 0.000 0.909 199 Q HN 0.914 nan 8.270 nan 0.000 0.420 200 G N -0.259 108.613 108.800 0.121 0.000 2.848 200 G HA2 0.085 4.040 3.960 -0.007 0.000 0.208 200 G HA3 0.085 4.040 3.960 -0.007 0.000 0.208 200 G C 0.205 175.180 174.900 0.125 0.000 1.152 200 G CA -0.095 45.137 45.100 0.220 0.000 0.789 200 G HN 0.169 nan 8.290 nan 0.000 0.531 201 L N 1.293 122.569 121.223 0.088 0.000 2.305 201 L HA 0.231 4.567 4.340 -0.007 0.000 0.284 201 L C 1.604 178.475 176.870 0.001 0.000 1.013 201 L CA -0.595 54.263 54.840 0.030 0.000 0.819 201 L CB 2.032 44.098 42.059 0.012 0.000 1.227 201 L HN 0.157 nan 8.230 nan 0.000 0.417 202 S N 0.788 116.485 115.700 -0.005 0.000 2.382 202 S HA -0.059 4.406 4.470 -0.007 0.000 0.228 202 S C 0.774 175.362 174.600 -0.020 0.000 1.027 202 S CA 0.676 58.869 58.200 -0.012 0.000 0.991 202 S CB -0.182 63.012 63.200 -0.010 0.000 0.823 202 S HN 0.705 nan 8.310 nan 0.000 0.469 203 S N 0.422 116.107 115.700 -0.025 0.000 2.618 203 S HA 0.705 5.171 4.470 -0.007 0.000 0.277 203 S C -3.486 171.089 174.600 -0.041 0.000 1.138 203 S CA -1.830 56.351 58.200 -0.032 0.000 0.844 203 S CB 0.925 64.106 63.200 -0.031 0.000 1.127 203 S HN 0.014 nan 8.310 nan 0.000 0.474 204 P HA 0.243 nan 4.420 nan 0.000 0.265 204 P C -0.940 176.316 177.300 -0.074 0.000 1.193 204 P CA -0.276 62.785 63.100 -0.065 0.000 0.765 204 P CB 0.339 31.998 31.700 -0.068 0.000 0.823 205 V N 4.168 124.026 119.914 -0.093 0.000 2.509 205 V HA 0.308 4.424 4.120 -0.007 0.000 0.284 205 V C 0.439 176.457 176.094 -0.127 0.000 1.047 205 V CA 0.230 62.466 62.300 -0.108 0.000 0.952 205 V CB 1.429 33.178 31.823 -0.123 0.000 0.988 205 V HN 0.546 nan 8.190 nan 0.000 0.469 206 T N 5.518 120.002 114.554 -0.117 0.000 2.848 206 T HA 0.509 4.855 4.350 -0.007 0.000 0.285 206 T C -0.630 174.001 174.700 -0.115 0.000 0.995 206 T CA -0.853 61.174 62.100 -0.121 0.000 0.970 206 T CB 1.306 70.116 68.868 -0.096 0.000 0.976 206 T HN 0.442 nan 8.240 nan 0.000 0.441 207 K N 2.321 122.647 120.400 -0.124 0.000 2.324 207 K HA 0.763 5.079 4.320 -0.007 0.000 0.253 207 K C -0.549 176.026 176.600 -0.042 0.000 0.932 207 K CA -0.740 55.494 56.287 -0.087 0.000 0.799 207 K CB 2.176 34.606 32.500 -0.116 0.000 1.154 207 K HN 0.817 nan 8.250 nan 0.000 0.425 208 S N 1.090 116.797 115.700 0.012 0.000 2.588 208 S HA 0.820 5.286 4.470 -0.007 0.000 0.275 208 S C -0.780 173.906 174.600 0.143 0.000 1.130 208 S CA -0.945 57.263 58.200 0.013 0.000 0.855 208 S CB 1.142 64.316 63.200 -0.044 0.000 1.116 208 S HN 0.472 nan 8.310 nan 0.000 0.472 209 F N -0.839 119.196 119.950 0.141 0.000 2.613 209 F HA 0.738 5.262 4.527 -0.006 0.000 0.314 209 F C -1.018 174.885 175.800 0.171 0.000 1.075 209 F CA -1.160 56.921 58.000 0.134 0.000 0.945 209 F CB 1.031 40.113 39.000 0.137 0.000 1.310 209 F HN 0.455 nan 8.300 nan 0.000 0.467 210 N N 2.348 121.241 118.700 0.321 0.000 2.419 210 N HA 0.280 5.016 4.740 -0.007 0.000 0.277 210 N C -0.293 175.452 175.510 0.391 0.000 1.006 210 N CA -0.618 52.577 53.050 0.241 0.000 0.923 210 N CB 1.927 40.499 38.487 0.142 0.000 1.140 210 N HN 0.739 nan 8.380 nan 0.000 0.488 211 R N 0.000 120.729 120.500 0.382 0.000 2.786 211 R HA 0.000 4.336 4.340 -0.007 0.000 0.208 211 R CA 0.000 56.301 56.100 0.335 0.000 0.921 211 R CB 0.000 30.372 30.300 0.119 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535