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 1yec_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQSPLT LSVTIGQPAS IScKSSSNGK TYLNWLLQRP GQSPKRLIHL DATA SEQUENCE VSKLDSGVPD RITGSGSGTD FTLKISRVEA ADLGVYYcVQ GTHFPYTFGG DATA SEQUENCE GTKLEILRGD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 0.000 176.290 176.300 -0.017 0.000 2.045 1 D CA 0.000 53.990 54.000 -0.016 0.000 0.868 1 D CB 0.000 40.790 40.800 -0.017 0.000 0.688 2 I N 1.007 121.572 120.570 -0.009 0.000 2.556 2 I HA 0.181 4.351 4.170 0.000 0.000 0.284 2 I C 0.467 176.596 176.117 0.020 0.000 1.114 2 I CA -0.310 60.992 61.300 0.003 0.000 1.418 2 I CB 0.235 38.266 38.000 0.053 0.000 1.394 2 I HN 0.115 nan 8.210 nan 0.000 0.552 3 V N 7.433 127.361 119.914 0.024 0.000 2.407 3 V HA 0.346 4.466 4.120 0.000 0.000 0.278 3 V C 0.404 176.526 176.094 0.046 0.000 1.037 3 V CA -0.585 61.736 62.300 0.035 0.000 0.900 3 V CB 1.436 33.277 31.823 0.031 0.000 0.983 3 V HN 0.537 nan 8.190 nan 0.000 0.459 4 M N 3.940 123.571 119.600 0.051 0.000 2.114 4 M HA 0.391 4.872 4.480 0.000 0.000 0.332 4 M C -0.212 176.129 176.300 0.069 0.000 1.014 4 M CA -0.166 55.166 55.300 0.052 0.000 0.956 4 M CB 1.179 33.796 32.600 0.028 0.000 1.551 4 M HN 0.520 nan 8.290 nan 0.000 0.427 5 T N 3.891 118.490 114.554 0.075 0.000 2.758 5 T HA 0.482 4.833 4.350 0.000 0.000 0.285 5 T C 0.009 174.769 174.700 0.099 0.000 0.981 5 T CA -0.521 61.627 62.100 0.081 0.000 0.965 5 T CB 1.340 70.250 68.868 0.070 0.000 0.927 5 T HN 0.497 nan 8.240 nan 0.000 0.448 6 Q N 1.824 121.688 119.800 0.107 0.000 2.274 6 Q HA 0.702 5.042 4.340 0.000 0.000 0.260 6 Q C -0.547 175.520 176.000 0.112 0.000 0.974 6 Q CA -0.835 55.050 55.803 0.137 0.000 0.876 6 Q CB 1.866 30.699 28.738 0.158 0.000 1.297 6 Q HN 0.806 nan 8.270 nan 0.000 0.446 7 S N 0.950 116.720 115.700 0.118 0.000 2.536 7 S HA 0.677 5.147 4.470 0.000 0.000 0.271 7 S C -2.834 171.809 174.600 0.072 0.000 1.134 7 S CA -1.320 56.928 58.200 0.080 0.000 0.897 7 S CB 2.117 65.355 63.200 0.063 0.000 1.094 7 S HN 0.345 nan 8.310 nan 0.000 0.473 8 P HA 0.280 nan 4.420 nan 0.000 0.279 8 P C 0.533 177.858 177.300 0.041 0.000 1.282 8 P CA -0.726 62.396 63.100 0.037 0.000 0.788 8 P CB 0.700 32.413 31.700 0.021 0.000 1.139 9 L N -0.657 120.586 121.223 0.033 0.000 2.072 9 L HA 0.028 4.369 4.340 0.000 0.000 0.205 9 L C 1.232 178.117 176.870 0.026 0.000 1.079 9 L CA 2.056 56.913 54.840 0.030 0.000 0.752 9 L CB -1.143 40.928 42.059 0.021 0.000 0.906 9 L HN 0.594 nan 8.230 nan 0.000 0.436 10 T N -1.279 113.290 114.554 0.025 0.000 2.916 10 T HA 0.596 4.946 4.350 0.000 0.000 0.305 10 T C -0.806 173.910 174.700 0.028 0.000 1.119 10 T CA -0.794 61.324 62.100 0.031 0.000 1.008 10 T CB 2.283 71.168 68.868 0.028 0.000 1.129 10 T HN -0.024 nan 8.240 nan 0.000 0.480 11 L N -1.206 120.036 121.223 0.032 0.000 2.431 11 L HA 0.934 5.274 4.340 0.000 0.000 0.266 11 L C -0.362 176.533 176.870 0.043 0.000 0.978 11 L CA -1.174 53.680 54.840 0.023 0.000 0.822 11 L CB 1.780 43.835 42.059 -0.007 0.000 1.310 11 L HN 0.723 nan 8.230 nan 0.000 0.409 12 S N 1.784 117.515 115.700 0.052 0.000 2.456 12 S HA 0.917 5.388 4.470 0.000 0.000 0.316 12 S C -0.752 173.878 174.600 0.049 0.000 1.089 12 S CA -0.337 57.912 58.200 0.081 0.000 1.101 12 S CB 0.815 64.091 63.200 0.126 0.000 0.995 12 S HN 0.582 nan 8.310 nan 0.000 0.468 13 V N 4.038 123.971 119.914 0.032 0.000 2.789 13 V HA 0.532 4.652 4.120 0.000 0.000 0.311 13 V C 0.270 176.360 176.094 -0.007 0.000 1.073 13 V CA -1.045 61.258 62.300 0.004 0.000 0.921 13 V CB 2.175 33.986 31.823 -0.019 0.000 1.009 13 V HN 0.935 nan 8.190 nan 0.000 0.426 14 T N 1.429 115.975 114.554 -0.015 0.000 2.910 14 T HA 0.595 4.946 4.350 0.000 0.000 0.293 14 T C 0.128 174.808 174.700 -0.034 0.000 1.015 14 T CA -0.438 61.644 62.100 -0.031 0.000 1.094 14 T CB 0.568 69.420 68.868 -0.026 0.000 0.968 14 T HN 0.421 nan 8.240 nan 0.000 0.521 15 I N 2.710 123.255 120.570 -0.042 0.000 2.752 15 I HA 0.244 4.414 4.170 0.000 0.000 0.289 15 I C 1.661 177.759 176.117 -0.031 0.000 1.197 15 I CA 1.379 62.657 61.300 -0.037 0.000 1.432 15 I CB -0.035 37.940 38.000 -0.041 0.000 1.359 15 I HN 1.165 nan 8.210 nan 0.000 0.571 16 G N 4.194 112.977 108.800 -0.029 0.000 2.232 16 G HA2 -0.172 3.788 3.960 0.000 0.000 0.226 16 G HA3 -0.172 3.788 3.960 0.000 0.000 0.226 16 G C 0.243 175.127 174.900 -0.028 0.000 0.996 16 G CA -0.511 44.573 45.100 -0.026 0.000 0.626 16 G HN 0.511 nan 8.290 nan 0.000 0.509 17 Q N 1.116 120.898 119.800 -0.030 0.000 2.193 17 Q HA 0.545 4.885 4.340 0.000 0.000 0.246 17 Q C -2.269 173.706 176.000 -0.042 0.000 0.959 17 Q CA -1.710 54.074 55.803 -0.031 0.000 0.904 17 Q CB 1.849 30.571 28.738 -0.027 0.000 1.238 17 Q HN 0.360 nan 8.270 nan 0.000 0.469 18 P HA 0.425 nan 4.420 nan 0.000 0.279 18 P C -1.510 175.746 177.300 -0.073 0.000 1.252 18 P CA -0.328 62.736 63.100 -0.061 0.000 0.811 18 P CB 1.186 32.853 31.700 -0.055 0.000 1.035 19 A N 1.081 123.839 122.820 -0.103 0.000 2.515 19 A HA 0.695 5.015 4.320 0.000 0.000 0.298 19 A C -0.745 176.741 177.584 -0.164 0.000 1.059 19 A CA -0.467 51.494 52.037 -0.127 0.000 0.698 19 A CB 1.340 20.247 19.000 -0.155 0.000 1.289 19 A HN 0.618 nan 8.150 nan 0.000 0.404 20 S N 0.772 116.379 115.700 -0.154 0.000 2.536 20 S HA 0.807 5.277 4.470 0.000 0.000 0.271 20 S C -1.033 173.476 174.600 -0.152 0.000 1.134 20 S CA -0.520 57.578 58.200 -0.171 0.000 0.897 20 S CB 0.913 64.045 63.200 -0.114 0.000 1.094 20 S HN 0.706 nan 8.310 nan 0.000 0.473 21 I N 2.097 122.550 120.570 -0.196 0.000 2.509 21 I HA 0.561 4.731 4.170 0.000 0.000 0.293 21 I C 0.023 176.179 176.117 0.065 0.000 1.020 21 I CA -0.663 60.585 61.300 -0.086 0.000 1.088 21 I CB 2.283 40.195 38.000 -0.147 0.000 1.267 21 I HN 0.744 nan 8.210 nan 0.000 0.430 22 S N 4.394 120.199 115.700 0.175 0.000 2.549 22 S HA 0.618 5.089 4.470 0.000 0.000 0.297 22 S C -1.077 173.738 174.600 0.358 0.000 1.115 22 S CA -0.406 57.944 58.200 0.249 0.000 1.059 22 S CB 1.485 64.768 63.200 0.137 0.000 1.046 22 S HN 0.770 nan 8.310 nan 0.000 0.506 23 c N 5.759 124.585 118.600 0.377 0.000 2.516 23 c HA 0.675 5.246 4.570 0.000 0.000 0.338 23 c C -1.128 173.121 174.090 0.264 0.000 1.132 23 c CA -0.731 55.758 56.329 0.267 0.000 1.310 23 c CB 0.753 43.325 42.510 0.103 0.000 1.898 23 c HN 0.890 nan 8.230 nan 0.000 0.452 24 K N 3.319 123.826 120.400 0.178 0.000 2.221 24 K HA 0.663 4.983 4.320 0.000 0.000 0.258 24 K C -0.241 176.446 176.600 0.145 0.000 0.944 24 K CA 0.071 56.450 56.287 0.154 0.000 0.823 24 K CB 2.194 34.751 32.500 0.096 0.000 1.113 24 K HN 0.925 nan 8.250 nan 0.000 0.431 25 S N 0.009 115.810 115.700 0.168 0.000 2.568 25 S HA 0.233 4.704 4.470 0.000 0.000 0.302 25 S C 0.960 175.619 174.600 0.099 0.000 1.082 25 S CA -0.574 57.710 58.200 0.139 0.000 1.009 25 S CB 1.560 64.876 63.200 0.195 0.000 1.069 25 S HN 0.531 nan 8.310 nan 0.000 0.500 26 S N 0.746 116.487 115.700 0.068 0.000 2.489 26 S HA 0.000 4.470 4.470 0.000 0.000 0.228 26 S C 1.200 175.816 174.600 0.027 0.000 0.995 26 S CA 0.717 58.940 58.200 0.038 0.000 0.934 26 S CB -0.590 62.621 63.200 0.019 0.000 0.771 26 S HN 1.241 nan 8.310 nan 0.000 0.522 27 S N 0.720 116.450 115.700 0.051 0.000 2.615 27 S HA 0.110 4.580 4.470 0.000 0.000 0.277 27 S C 0.873 175.494 174.600 0.036 0.000 1.068 27 S CA 0.013 58.240 58.200 0.045 0.000 1.315 27 S CB -0.638 62.593 63.200 0.051 0.000 1.193 27 S HN 0.553 nan 8.310 nan 0.000 0.656 28 N N 2.061 120.784 118.700 0.039 0.000 2.322 28 N HA 0.297 5.037 4.740 0.000 0.000 0.194 28 N C 1.292 176.800 175.510 -0.003 0.000 1.126 28 N CA 0.739 53.806 53.050 0.028 0.000 0.845 28 N CB -0.161 38.359 38.487 0.055 0.000 0.976 28 N HN 0.753 nan 8.380 nan 0.000 0.475 29 G N -0.400 108.390 108.800 -0.017 0.000 2.179 29 G HA2 -0.317 3.643 3.960 0.000 0.000 0.260 29 G HA3 -0.317 3.643 3.960 0.000 0.000 0.260 29 G C -0.090 174.759 174.900 -0.085 0.000 0.977 29 G CA 0.437 45.517 45.100 -0.034 0.000 0.641 29 G HN 0.514 nan 8.290 nan 0.000 0.533 30 K N 0.516 120.819 120.400 -0.163 0.000 2.098 30 K HA 0.682 5.002 4.320 0.000 0.000 0.258 30 K C -0.095 176.246 176.600 -0.432 0.000 0.973 30 K CA -0.016 56.071 56.287 -0.334 0.000 0.898 30 K CB 1.165 33.344 32.500 -0.535 0.000 1.057 30 K HN 0.022 nan 8.250 nan 0.000 0.447 31 T N 3.216 117.531 114.554 -0.399 0.000 2.842 31 T HA 0.244 4.594 4.350 0.000 0.000 0.308 31 T C -1.043 173.441 174.700 -0.361 0.000 1.041 31 T CA -0.451 61.483 62.100 -0.278 0.000 0.964 31 T CB -0.030 68.815 68.868 -0.038 0.000 0.972 31 T HN 0.281 nan 8.240 nan 0.000 0.460 32 Y N 3.930 124.155 120.300 -0.126 0.000 2.636 32 Y HA 0.360 4.910 4.550 0.000 0.000 0.334 32 Y C 0.231 175.971 175.900 -0.267 0.000 1.286 32 Y CA -1.008 56.989 58.100 -0.171 0.000 1.688 32 Y CB 0.054 38.404 38.460 -0.184 0.000 1.662 32 Y HN 0.328 nan 8.280 nan 0.000 0.465 33 L N 4.281 125.380 121.223 -0.207 0.000 2.349 33 L HA 0.543 4.883 4.340 0.000 0.000 0.278 33 L C -1.323 175.386 176.870 -0.267 0.000 0.996 33 L CA -0.275 54.322 54.840 -0.406 0.000 0.825 33 L CB 1.160 42.718 42.059 -0.833 0.000 1.243 33 L HN 0.494 nan 8.230 nan 0.000 0.412 34 N N 4.041 122.567 118.700 -0.291 0.000 2.404 34 N HA 0.456 5.196 4.740 0.000 0.000 0.297 34 N C -1.613 173.767 175.510 -0.217 0.000 1.163 34 N CA -0.264 52.705 53.050 -0.135 0.000 0.864 34 N CB 1.842 40.278 38.487 -0.084 0.000 1.247 34 N HN 0.526 nan 8.380 nan 0.000 0.510 35 W N 1.123 122.451 121.300 0.047 0.000 2.739 35 W HA 0.565 5.225 4.660 0.000 0.000 0.331 35 W C -0.469 176.134 176.519 0.139 0.000 1.049 35 W CA -0.542 56.871 57.345 0.114 0.000 1.234 35 W CB 1.225 30.759 29.460 0.123 0.000 1.404 35 W HN 0.107 nan 8.180 nan 0.000 0.477 36 L N 4.055 125.536 121.223 0.431 0.000 2.323 36 L HA 0.679 5.019 4.340 0.000 0.000 0.265 36 L C -0.786 176.230 176.870 0.244 0.000 1.012 36 L CA -1.410 53.612 54.840 0.302 0.000 0.820 36 L CB 2.040 44.265 42.059 0.278 0.000 1.334 36 L HN 0.286 nan 8.230 nan 0.000 0.427 37 L N 2.043 123.306 121.223 0.066 0.000 2.385 37 L HA 0.463 4.803 4.340 0.000 0.000 0.273 37 L C -1.154 175.673 176.870 -0.073 0.000 0.990 37 L CA -0.308 54.402 54.840 -0.216 0.000 0.821 37 L CB 2.218 44.078 42.059 -0.332 0.000 1.279 37 L HN 0.728 nan 8.230 nan 0.000 0.412 38 Q N 5.382 125.145 119.800 -0.063 0.000 2.381 38 Q HA 0.399 4.739 4.340 0.000 0.000 0.263 38 Q C -0.944 175.032 176.000 -0.039 0.000 1.030 38 Q CA -0.669 55.144 55.803 0.017 0.000 0.772 38 Q CB 1.285 30.110 28.738 0.146 0.000 1.232 38 Q HN 0.631 nan 8.270 nan 0.000 0.476 39 R N 3.490 123.966 120.500 -0.041 0.000 2.582 39 R HA 0.279 4.619 4.340 0.000 0.000 0.271 39 R C -2.288 174.008 176.300 -0.006 0.000 1.078 39 R CA -1.671 54.409 56.100 -0.034 0.000 1.127 39 R CB 0.121 30.405 30.300 -0.027 0.000 1.038 39 R HN 0.480 nan 8.270 nan 0.000 0.500 40 P HA -0.071 nan 4.420 nan 0.000 0.261 40 P C 0.290 177.596 177.300 0.011 0.000 1.183 40 P CA 1.097 64.205 63.100 0.013 0.000 0.761 40 P CB 0.399 32.107 31.700 0.013 0.000 0.785 41 G N 1.465 110.275 108.800 0.017 0.000 2.179 41 G HA2 -0.220 3.740 3.960 0.000 0.000 0.257 41 G HA3 -0.220 3.740 3.960 0.000 0.000 0.257 41 G C -0.038 174.866 174.900 0.008 0.000 1.010 41 G CA -0.196 44.912 45.100 0.013 0.000 0.736 41 G HN 0.537 nan 8.290 nan 0.000 0.513 42 Q N -0.534 119.271 119.800 0.008 0.000 2.484 42 Q HA 0.616 4.957 4.340 0.000 0.000 0.285 42 Q C 0.015 176.019 176.000 0.006 0.000 1.097 42 Q CA -0.545 55.261 55.803 0.005 0.000 0.802 42 Q CB 1.812 30.551 28.738 0.002 0.000 1.444 42 Q HN 0.227 nan 8.270 nan 0.000 0.429 43 S N 1.802 117.504 115.700 0.004 0.000 2.600 43 S HA 0.390 4.860 4.470 0.000 0.000 0.265 43 S C -2.136 172.470 174.600 0.010 0.000 1.325 43 S CA -0.691 57.510 58.200 0.001 0.000 1.002 43 S CB 0.014 63.214 63.200 0.001 0.000 0.921 43 S HN 0.342 nan 8.310 nan 0.000 0.554 44 P HA 0.388 nan 4.420 nan 0.000 0.272 44 P C -0.763 176.562 177.300 0.041 0.000 1.240 44 P CA -0.353 62.769 63.100 0.036 0.000 0.791 44 P CB 0.429 32.143 31.700 0.025 0.000 0.978 45 K N 0.706 121.140 120.400 0.056 0.000 2.501 45 K HA 0.361 4.681 4.320 0.000 0.000 0.252 45 K C -0.996 175.658 176.600 0.089 0.000 0.934 45 K CA -0.749 55.572 56.287 0.057 0.000 0.797 45 K CB 1.529 34.053 32.500 0.039 0.000 1.270 45 K HN 0.218 nan 8.250 nan 0.000 0.431 46 R N 4.077 124.634 120.500 0.094 0.000 2.389 46 R HA 0.204 4.545 4.340 0.000 0.000 0.295 46 R C -0.076 176.307 176.300 0.138 0.000 1.075 46 R CA -0.223 55.953 56.100 0.128 0.000 1.005 46 R CB 0.439 30.810 30.300 0.117 0.000 0.987 46 R HN 0.614 nan 8.270 nan 0.000 0.452 47 L N 4.886 126.213 121.223 0.174 0.000 2.349 47 L HA 0.356 4.696 4.340 0.000 0.000 0.200 47 L C 0.405 177.358 176.870 0.137 0.000 1.064 47 L CA 0.977 55.910 54.840 0.156 0.000 0.821 47 L CB 0.133 42.307 42.059 0.192 0.000 1.027 47 L HN 0.594 nan 8.230 nan 0.000 0.476 48 I N -0.856 119.826 120.570 0.186 0.000 2.769 48 I HA 0.284 4.455 4.170 0.000 0.000 0.298 48 I C -0.962 175.231 176.117 0.127 0.000 1.128 48 I CA -0.796 60.567 61.300 0.104 0.000 1.031 48 I CB 2.266 40.373 38.000 0.178 0.000 1.235 48 I HN 0.178 nan 8.210 nan 0.000 0.423 49 H N 4.647 123.774 119.070 0.096 0.000 2.928 49 H HA 0.519 5.075 4.556 0.000 0.000 0.371 49 H C -0.251 175.103 175.328 0.044 0.000 1.186 49 H CA -1.105 54.974 56.048 0.053 0.000 1.134 49 H CB 2.042 31.826 29.762 0.037 0.000 1.824 49 H HN 0.648 nan 8.280 nan 0.000 0.554 50 L N 1.458 122.769 121.223 0.146 0.000 3.660 50 L HA -0.383 3.957 4.340 0.000 0.000 0.440 50 L C 0.791 177.666 176.870 0.009 0.000 1.262 50 L CA 0.590 55.459 54.840 0.047 0.000 0.837 50 L CB -1.644 40.479 42.059 0.107 0.000 1.689 50 L HN 0.748 nan 8.230 nan 0.000 0.890 51 V N -3.263 116.664 119.914 0.022 0.000 0.456 51 V HA -0.463 3.657 4.120 0.000 0.000 0.092 51 V C 1.385 177.561 176.094 0.138 0.000 2.503 51 V CA 2.565 64.931 62.300 0.110 0.000 3.694 51 V CB -1.324 30.600 31.823 0.169 0.000 0.970 51 V HN 0.929 nan 8.190 nan 0.000 1.019 52 S N -2.596 113.130 115.700 0.044 0.000 2.893 52 S HA 0.393 4.863 4.470 0.000 0.000 0.258 52 S C -0.104 174.454 174.600 -0.070 0.000 1.034 52 S CA -0.254 57.952 58.200 0.010 0.000 1.167 52 S CB 0.662 63.876 63.200 0.024 0.000 1.137 52 S HN 0.580 nan 8.310 nan 0.000 0.650 53 K N 1.971 122.264 120.400 -0.179 0.000 2.248 53 K HA 0.547 4.868 4.320 0.000 0.000 0.281 53 K C -0.807 175.531 176.600 -0.438 0.000 1.054 53 K CA -0.459 55.645 56.287 -0.306 0.000 0.903 53 K CB 0.664 32.943 32.500 -0.370 0.000 1.077 53 K HN 0.135 nan 8.250 nan 0.000 0.474 54 L N 2.827 123.932 121.223 -0.197 0.000 2.380 54 L HA 0.124 4.464 4.340 0.000 0.000 0.273 54 L C 0.026 176.881 176.870 -0.025 0.000 1.138 54 L CA 0.298 55.078 54.840 -0.099 0.000 0.832 54 L CB 0.494 42.534 42.059 -0.032 0.000 1.124 54 L HN 0.612 nan 8.230 nan 0.000 0.454 55 D N 0.767 121.205 120.400 0.063 0.000 2.344 55 D HA 0.187 4.827 4.640 0.000 0.000 0.244 55 D C -0.148 176.213 176.300 0.100 0.000 1.134 55 D CA 0.071 54.173 54.000 0.170 0.000 0.930 55 D CB 0.695 41.602 40.800 0.178 0.000 1.175 55 D HN 0.525 nan 8.370 nan 0.000 0.437 56 S N 0.398 116.155 115.700 0.096 0.000 2.558 56 S HA 0.359 4.830 4.470 0.000 0.000 0.288 56 S C 1.388 176.017 174.600 0.048 0.000 1.318 56 S CA 0.384 58.620 58.200 0.061 0.000 1.056 56 S CB 0.807 64.038 63.200 0.051 0.000 0.853 56 S HN 0.776 nan 8.310 nan 0.000 0.505 57 G N 1.251 110.072 108.800 0.036 0.000 2.179 57 G HA2 -0.240 3.721 3.960 0.000 0.000 0.260 57 G HA3 -0.240 3.721 3.960 0.000 0.000 0.260 57 G C 0.047 174.966 174.900 0.031 0.000 0.977 57 G CA 0.088 45.206 45.100 0.030 0.000 0.641 57 G HN 0.726 nan 8.290 nan 0.000 0.533 58 V N 1.914 121.849 119.914 0.036 0.000 2.407 58 V HA 0.466 4.586 4.120 0.000 0.000 0.278 58 V C -1.417 174.690 176.094 0.023 0.000 1.037 58 V CA -1.552 60.770 62.300 0.035 0.000 0.900 58 V CB 1.441 33.291 31.823 0.045 0.000 0.983 58 V HN 0.137 nan 8.190 nan 0.000 0.459 59 P HA 0.109 nan 4.420 nan 0.000 0.268 59 P C 0.015 177.315 177.300 0.000 0.000 1.204 59 P CA -0.191 62.915 63.100 0.009 0.000 0.768 59 P CB 0.375 32.080 31.700 0.009 0.000 0.842 60 D N 1.912 122.309 120.400 -0.005 0.000 2.338 60 D HA -0.078 4.562 4.640 0.000 0.000 0.239 60 D C 1.073 177.360 176.300 -0.023 0.000 1.095 60 D CA 0.442 54.433 54.000 -0.014 0.000 0.888 60 D CB -0.323 40.470 40.800 -0.012 0.000 0.899 60 D HN 0.267 nan 8.370 nan 0.000 0.525 61 R N -0.044 120.443 120.500 -0.022 0.000 2.189 61 R HA 0.077 4.417 4.340 0.000 0.000 0.218 61 R C 0.384 176.654 176.300 -0.050 0.000 1.074 61 R CA 0.335 56.415 56.100 -0.032 0.000 0.991 61 R CB 0.115 30.399 30.300 -0.026 0.000 0.883 61 R HN 0.246 nan 8.270 nan 0.000 0.457 62 I N 1.321 121.864 120.570 -0.046 0.000 2.395 62 I HA 0.148 4.318 4.170 0.000 0.000 0.289 62 I C 0.199 176.268 176.117 -0.079 0.000 1.023 62 I CA 0.437 61.693 61.300 -0.072 0.000 1.350 62 I CB 1.411 39.387 38.000 -0.039 0.000 1.409 62 I HN -0.115 nan 8.210 nan 0.000 0.507 63 T N 4.187 118.671 114.554 -0.117 0.000 2.909 63 T HA 0.705 5.055 4.350 0.000 0.000 0.299 63 T C -0.075 174.546 174.700 -0.131 0.000 1.073 63 T CA -0.630 61.412 62.100 -0.097 0.000 0.999 63 T CB 2.321 71.143 68.868 -0.078 0.000 1.098 63 T HN 0.868 nan 8.240 nan 0.000 0.477 64 G N 1.104 109.863 108.800 -0.068 0.000 2.524 64 G HA2 0.720 4.680 3.960 0.000 0.000 0.310 64 G HA3 0.720 4.680 3.960 0.000 0.000 0.310 64 G C -0.841 174.097 174.900 0.065 0.000 1.279 64 G CA -0.601 44.486 45.100 -0.021 0.000 0.974 64 G HN 0.943 nan 8.290 nan 0.000 0.484 65 S N -0.483 115.299 115.700 0.135 0.000 2.672 65 S HA 0.966 5.436 4.470 0.000 0.000 0.271 65 S C -0.022 174.709 174.600 0.218 0.000 1.171 65 S CA 0.021 58.303 58.200 0.137 0.000 0.817 65 S CB 1.602 64.833 63.200 0.052 0.000 1.150 65 S HN 2.634 nan 8.310 nan 0.000 0.478 66 G N -0.167 108.697 108.800 0.106 0.000 2.371 66 G HA2 0.477 4.438 3.960 0.000 0.000 0.663 66 G HA3 0.477 4.438 3.960 0.000 0.000 0.663 66 G C -0.578 174.251 174.900 -0.119 0.000 1.311 66 G CA 0.267 45.319 45.100 -0.080 0.000 0.985 66 G HN 2.465 nan 8.290 nan 0.000 0.566 67 S N -1.750 113.645 115.700 -0.509 0.000 2.627 67 S HA 0.902 5.372 4.470 0.000 0.000 0.268 67 S C 1.167 175.537 174.600 -0.384 0.000 1.130 67 S CA 0.710 58.772 58.200 -0.231 0.000 0.819 67 S CB 1.125 64.294 63.200 -0.052 0.000 1.100 67 S HN 3.118 nan 8.310 nan 0.000 0.465 68 G N 1.542 110.318 108.800 -0.040 0.000 2.846 68 G HA2 -0.343 3.617 3.960 0.000 0.000 0.317 68 G HA3 -0.343 3.617 3.960 0.000 0.000 0.317 68 G C 0.855 175.794 174.900 0.065 0.000 1.210 68 G CA 1.707 46.810 45.100 0.005 0.000 0.972 68 G HN 2.337 nan 8.290 nan 0.000 0.567 69 T N -1.964 112.541 114.554 -0.082 0.000 3.043 69 T HA 0.513 4.863 4.350 0.000 0.000 0.272 69 T C -0.038 174.604 174.700 -0.097 0.000 0.990 69 T CA 0.999 63.130 62.100 0.052 0.000 0.897 69 T CB 0.669 69.569 68.868 0.052 0.000 1.111 69 T HN 0.485 nan 8.240 nan 0.000 0.529 70 D N 0.639 120.712 120.400 -0.544 0.000 2.492 70 D HA 0.626 5.266 4.640 0.000 0.000 0.248 70 D C -1.337 174.456 176.300 -0.844 0.000 1.101 70 D CA -0.350 53.387 54.000 -0.439 0.000 0.840 70 D CB 1.271 41.936 40.800 -0.225 0.000 1.209 70 D HN 0.206 nan 8.370 nan 0.000 0.524 71 F N 0.453 120.479 119.950 0.128 0.000 2.588 71 F HA 0.668 5.195 4.527 0.000 0.000 0.314 71 F C 0.120 176.105 175.800 0.308 0.000 1.069 71 F CA -0.748 57.380 58.000 0.212 0.000 0.931 71 F CB 2.462 41.601 39.000 0.231 0.000 1.260 71 F HN 0.002 nan 8.300 nan 0.000 0.465 72 T N 2.634 117.451 114.554 0.438 0.000 2.916 72 T HA 0.554 4.904 4.350 0.000 0.000 0.298 72 T C -1.647 173.018 174.700 -0.059 0.000 1.031 72 T CA -0.502 61.722 62.100 0.206 0.000 0.993 72 T CB 1.944 70.846 68.868 0.057 0.000 1.045 72 T HN 0.558 nan 8.240 nan 0.000 0.454 73 L N 3.026 123.940 121.223 -0.515 0.000 2.313 73 L HA 0.698 5.038 4.340 0.000 0.000 0.283 73 L C -0.867 175.706 176.870 -0.496 0.000 1.013 73 L CA -0.285 54.034 54.840 -0.868 0.000 0.816 73 L CB 0.818 41.820 42.059 -1.762 0.000 1.236 73 L HN 0.492 nan 8.230 nan 0.000 0.419 74 K N 6.082 126.275 120.400 -0.345 0.000 2.378 74 K HA 0.583 4.903 4.320 0.000 0.000 0.252 74 K C -1.336 175.133 176.600 -0.218 0.000 0.931 74 K CA -0.534 55.607 56.287 -0.243 0.000 0.794 74 K CB 2.348 34.756 32.500 -0.154 0.000 1.181 74 K HN 0.526 nan 8.250 nan 0.000 0.425 75 I N 2.424 122.874 120.570 -0.201 0.000 2.355 75 I HA 0.033 4.203 4.170 0.000 0.000 0.288 75 I C 1.361 177.414 176.117 -0.107 0.000 0.999 75 I CA -0.258 60.951 61.300 -0.152 0.000 1.163 75 I CB 1.798 39.696 38.000 -0.169 0.000 1.316 75 I HN 0.773 nan 8.210 nan 0.000 0.454 76 S N 5.581 121.233 115.700 -0.081 0.000 2.383 76 S HA -0.026 4.444 4.470 0.000 0.000 0.227 76 S C 1.062 175.631 174.600 -0.051 0.000 1.026 76 S CA 0.664 58.827 58.200 -0.061 0.000 0.981 76 S CB 0.103 63.274 63.200 -0.049 0.000 0.818 76 S HN 0.693 nan 8.310 nan 0.000 0.472 77 R N 0.710 121.182 120.500 -0.048 0.000 2.539 77 R HA 0.466 4.807 4.340 0.000 0.000 0.295 77 R C -1.804 174.474 176.300 -0.037 0.000 1.138 77 R CA -0.374 55.703 56.100 -0.038 0.000 0.936 77 R CB 1.892 32.174 30.300 -0.030 0.000 1.182 77 R HN 0.171 nan 8.270 nan 0.000 0.459 78 V N 4.583 124.474 119.914 -0.039 0.000 2.637 78 V HA 0.128 4.248 4.120 0.000 0.000 0.296 78 V C 0.358 176.439 176.094 -0.022 0.000 1.046 78 V CA 0.368 62.649 62.300 -0.032 0.000 1.066 78 V CB 1.231 33.033 31.823 -0.036 0.000 0.968 78 V HN 0.681 nan 8.190 nan 0.000 0.483 79 E N 2.800 122.993 120.200 -0.012 0.000 2.320 79 E HA 0.535 4.885 4.350 0.000 0.000 0.264 79 E C 0.876 177.472 176.600 -0.006 0.000 0.923 79 E CA -0.429 55.965 56.400 -0.011 0.000 0.796 79 E CB 2.050 31.747 29.700 -0.006 0.000 1.262 79 E HN 0.531 nan 8.360 nan 0.000 0.428 80 A N 1.344 124.155 122.820 -0.016 0.000 1.948 80 A HA -0.219 4.101 4.320 0.000 0.000 0.220 80 A C 2.001 179.582 177.584 -0.005 0.000 1.177 80 A CA 2.432 54.457 52.037 -0.020 0.000 0.636 80 A CB -0.759 18.222 19.000 -0.031 0.000 0.815 80 A HN 0.627 nan 8.150 nan 0.000 0.449 81 A N -0.564 122.257 122.820 0.002 0.000 2.216 81 A HA -0.049 4.271 4.320 0.000 0.000 0.214 81 A C 1.244 178.848 177.584 0.034 0.000 1.160 81 A CA 1.426 53.469 52.037 0.010 0.000 0.725 81 A CB -0.394 18.611 19.000 0.009 0.000 0.784 81 A HN 0.456 nan 8.150 nan 0.000 0.472 82 D N -0.690 119.744 120.400 0.056 0.000 2.349 82 D HA 0.078 4.718 4.640 0.000 0.000 0.224 82 D C 0.572 176.971 176.300 0.164 0.000 1.029 82 D CA 0.009 54.088 54.000 0.132 0.000 0.879 82 D CB -0.160 40.714 40.800 0.123 0.000 0.906 82 D HN 0.465 nan 8.370 nan 0.000 0.528 83 L N 0.587 121.859 121.223 0.081 0.000 2.499 83 L HA 0.356 4.696 4.340 0.000 0.000 0.273 83 L C 0.774 177.668 176.870 0.040 0.000 1.195 83 L CA 0.510 55.392 54.840 0.070 0.000 0.882 83 L CB 0.187 42.258 42.059 0.021 0.000 1.133 83 L HN 0.194 nan 8.230 nan 0.000 0.483 84 G N 3.029 111.860 108.800 0.051 0.000 2.352 84 G HA2 0.199 4.160 3.960 0.000 0.000 0.283 84 G HA3 0.199 4.160 3.960 0.000 0.000 0.283 84 G C -1.915 172.958 174.900 -0.046 0.000 1.308 84 G CA -0.561 44.516 45.100 -0.038 0.000 0.892 84 G HN 0.464 nan 8.290 nan 0.000 0.504 85 V N 0.648 120.477 119.914 -0.142 0.000 2.459 85 V HA 0.609 4.729 4.120 0.000 0.000 0.295 85 V C -0.944 174.939 176.094 -0.352 0.000 1.029 85 V CA -0.631 61.561 62.300 -0.180 0.000 0.874 85 V CB 1.122 32.811 31.823 -0.223 0.000 0.985 85 V HN 0.576 nan 8.190 nan 0.000 0.438 86 Y N 4.020 124.214 120.300 -0.177 0.000 2.342 86 Y HA 0.663 5.213 4.550 0.000 0.000 0.334 86 Y C -0.424 175.433 175.900 -0.072 0.000 1.067 86 Y CA -0.525 57.579 58.100 0.006 0.000 1.128 86 Y CB 1.361 39.889 38.460 0.112 0.000 1.200 86 Y HN 0.528 nan 8.280 nan 0.000 0.464 87 Y N 1.095 121.636 120.300 0.401 0.000 2.477 87 Y HA 0.542 5.092 4.550 0.000 0.000 0.347 87 Y C -0.285 175.689 175.900 0.123 0.000 0.981 87 Y CA -1.496 56.766 58.100 0.269 0.000 1.033 87 Y CB 1.507 40.105 38.460 0.230 0.000 1.245 87 Y HN 0.715 nan 8.280 nan 0.000 0.455 88 c N 1.324 119.884 118.600 -0.067 0.000 2.376 88 c HA 0.923 5.493 4.570 0.000 0.000 0.335 88 c C -0.358 173.551 174.090 -0.301 0.000 1.229 88 c CA -1.158 54.769 56.329 -0.670 0.000 1.867 88 c CB 0.759 42.540 42.510 -1.215 0.000 2.319 88 c HN 0.742 nan 8.230 nan 0.000 0.515 89 V N 4.133 123.804 119.914 -0.405 0.000 2.733 89 V HA 0.648 4.769 4.120 0.000 0.000 0.306 89 V C -0.909 174.921 176.094 -0.440 0.000 1.084 89 V CA -0.042 61.978 62.300 -0.466 0.000 0.905 89 V CB 2.099 33.476 31.823 -0.744 0.000 1.010 89 V HN 1.183 nan 8.190 nan 0.000 0.424 90 Q N 4.894 124.477 119.800 -0.362 0.000 2.230 90 Q HA 0.753 5.093 4.340 0.000 0.000 0.253 90 Q C 0.265 176.121 176.000 -0.239 0.000 0.919 90 Q CA 0.179 55.822 55.803 -0.266 0.000 0.908 90 Q CB 1.852 30.500 28.738 -0.151 0.000 1.245 90 Q HN 0.779 nan 8.270 nan 0.000 0.437 91 G N 1.057 109.717 108.800 -0.234 0.000 3.441 91 G HA2 0.063 4.023 3.960 0.000 0.000 0.263 91 G HA3 0.063 4.023 3.960 0.000 0.000 0.263 91 G C 0.430 175.274 174.900 -0.094 0.000 1.014 91 G CA 0.052 44.929 45.100 -0.373 0.000 0.833 91 G HN 0.647 nan 8.290 nan 0.000 0.514 92 T N 0.676 115.220 114.554 -0.017 0.000 2.857 92 T HA 0.054 4.404 4.350 0.000 0.000 0.266 92 T C 0.522 175.104 174.700 -0.197 0.000 1.048 92 T CA 0.673 62.720 62.100 -0.088 0.000 1.139 92 T CB -0.087 68.600 68.868 -0.302 0.000 0.874 92 T HN 0.280 nan 8.240 nan 0.000 0.455 93 H N -0.644 118.526 119.070 0.167 0.000 2.495 93 H HA 0.375 4.931 4.556 0.000 0.000 0.348 93 H C -1.215 174.214 175.328 0.167 0.000 1.113 93 H CA -1.236 54.904 56.048 0.154 0.000 1.195 93 H CB 1.014 30.832 29.762 0.093 0.000 1.521 93 H HN 0.124 nan 8.280 nan 0.000 0.509 94 F N 5.304 125.318 119.950 0.108 0.000 2.394 94 F HA 0.311 4.838 4.527 0.000 0.000 0.340 94 F C -1.756 174.007 175.800 -0.062 0.000 1.105 94 F CA -1.586 56.359 58.000 -0.092 0.000 1.124 94 F CB 0.965 39.878 39.000 -0.144 0.000 1.145 94 F HN 0.374 nan 8.300 nan 0.000 0.505 95 P HA 0.145 nan 4.420 nan 0.000 0.279 95 P C -1.500 175.451 177.300 -0.582 0.000 1.252 95 P CA -0.291 62.106 63.100 -1.172 0.000 0.811 95 P CB 0.598 31.831 31.700 -0.778 0.000 1.035 96 Y N 0.340 120.340 120.300 -0.499 0.000 2.511 96 Y HA 0.304 4.855 4.550 0.000 0.000 0.332 96 Y C 1.511 177.245 175.900 -0.276 0.000 1.177 96 Y CA -0.162 57.739 58.100 -0.332 0.000 1.422 96 Y CB -0.349 37.899 38.460 -0.353 0.000 1.271 96 Y HN 0.328 nan 8.280 nan 0.000 0.550 97 T N 0.316 114.813 114.554 -0.096 0.000 2.900 97 T HA 0.769 5.119 4.350 0.000 0.000 0.295 97 T C -0.925 173.684 174.700 -0.152 0.000 1.044 97 T CA -0.921 61.149 62.100 -0.049 0.000 0.995 97 T CB 1.219 70.091 68.868 0.007 0.000 1.072 97 T HN 0.212 nan 8.240 nan 0.000 0.473 98 F N 0.480 120.404 119.950 -0.043 0.000 2.483 98 F HA 0.726 5.253 4.527 0.000 0.000 0.329 98 F C 1.270 177.076 175.800 0.010 0.000 1.064 98 F CA -0.490 57.484 58.000 -0.043 0.000 0.986 98 F CB 1.392 40.339 39.000 -0.088 0.000 1.218 98 F HN 0.993 nan 8.300 nan 0.000 0.484 99 G N -0.244 108.714 108.800 0.264 0.000 2.547 99 G HA2 0.407 4.367 3.960 0.000 0.000 0.291 99 G HA3 0.407 4.367 3.960 0.000 0.000 0.291 99 G C 0.880 175.961 174.900 0.301 0.000 1.211 99 G CA -0.330 44.892 45.100 0.203 0.000 0.950 99 G HN 0.903 nan 8.290 nan 0.000 0.504 100 G N -1.529 107.400 108.800 0.214 0.000 2.650 100 G HA2 0.468 4.429 3.960 0.000 0.000 0.214 100 G HA3 0.468 4.429 3.960 0.000 0.000 0.214 100 G C 0.968 175.985 174.900 0.195 0.000 1.136 100 G CA 0.970 46.193 45.100 0.205 0.000 0.789 100 G HN 1.964 nan 8.290 nan 0.000 0.536 101 G N -1.866 106.993 108.800 0.098 0.000 2.675 101 G HA2 0.173 4.133 3.960 0.000 0.000 0.686 101 G HA3 0.173 4.133 3.960 0.000 0.000 0.686 101 G C -0.634 174.209 174.900 -0.096 0.000 1.215 101 G CA -0.370 44.556 45.100 -0.291 0.000 0.777 101 G HN 0.621 nan 8.290 nan 0.000 0.638 102 T N 1.536 116.043 114.554 -0.079 0.000 2.881 102 T HA 0.512 4.862 4.350 0.000 0.000 0.291 102 T C 0.117 174.849 174.700 0.053 0.000 0.990 102 T CA -0.605 61.514 62.100 0.032 0.000 0.976 102 T CB 1.613 70.537 68.868 0.093 0.000 0.970 102 T HN 0.726 nan 8.240 nan 0.000 0.438 103 K N 3.808 124.232 120.400 0.040 0.000 2.258 103 K HA 0.500 4.820 4.320 0.000 0.000 0.284 103 K C -0.674 175.985 176.600 0.099 0.000 1.051 103 K CA -0.651 55.676 56.287 0.066 0.000 0.923 103 K CB 0.601 33.129 32.500 0.046 0.000 1.046 103 K HN 0.513 nan 8.250 nan 0.000 0.474 104 L N 4.727 126.041 121.223 0.152 0.000 2.272 104 L HA 0.329 4.669 4.340 0.000 0.000 0.289 104 L C -0.930 176.007 176.870 0.112 0.000 1.032 104 L CA -0.253 54.660 54.840 0.123 0.000 0.810 104 L CB 0.832 42.991 42.059 0.166 0.000 1.205 104 L HN 0.753 nan 8.230 nan 0.000 0.422 105 E N 5.713 125.973 120.200 0.100 0.000 2.199 105 E HA 0.424 4.774 4.350 0.000 0.000 0.269 105 E C -1.194 175.460 176.600 0.091 0.000 0.899 105 E CA -0.833 55.638 56.400 0.119 0.000 0.772 105 E CB 1.650 31.467 29.700 0.195 0.000 1.155 105 E HN 0.412 nan 8.360 nan 0.000 0.408 106 I N 3.893 124.490 120.570 0.046 0.000 2.436 106 I HA 0.097 4.267 4.170 0.000 0.000 0.289 106 I C -0.071 176.016 176.117 -0.049 0.000 1.083 106 I CA -0.556 60.735 61.300 -0.015 0.000 1.372 106 I CB 0.059 38.018 38.000 -0.068 0.000 1.408 106 I HN 0.691 nan 8.210 nan 0.000 0.516 107 L N 9.364 130.570 121.223 -0.029 0.000 2.361 107 L HA 0.287 4.627 4.340 0.000 0.000 0.278 107 L C 0.309 177.035 176.870 -0.241 0.000 1.113 107 L CA 0.281 55.095 54.840 -0.043 0.000 0.849 107 L CB 0.071 42.162 42.059 0.052 0.000 1.155 107 L HN 0.728 nan 8.230 nan 0.000 0.452 108 R N 3.388 123.531 120.500 -0.595 0.000 2.987 108 R HA 0.878 5.218 4.340 0.000 0.000 0.248 108 R C -0.167 175.956 176.300 -0.295 0.000 1.264 108 R CA -0.520 55.305 56.100 -0.458 0.000 1.026 108 R CB -0.048 29.945 30.300 -0.511 0.000 1.286 108 R HN 0.582 nan 8.270 nan 0.000 0.483 109 G N 0.330 109.052 108.800 -0.129 0.000 2.441 109 G HA2 0.170 4.130 3.960 0.000 0.000 0.243 109 G HA3 0.170 4.130 3.960 0.000 0.000 0.243 109 G C -0.734 174.245 174.900 0.133 0.000 1.281 109 G CA -0.464 44.646 45.100 0.016 0.000 0.854 109 G HN 0.553 nan 8.290 nan 0.000 0.560 110 D N 0.153 120.693 120.400 0.235 0.000 2.472 110 D HA 0.372 5.013 4.640 0.000 0.000 0.237 110 D C 0.392 176.861 176.300 0.282 0.000 1.141 110 D CA 0.936 55.139 54.000 0.338 0.000 0.875 110 D CB 1.308 42.240 40.800 0.221 0.000 1.192 110 D HN 0.549 nan 8.370 nan 0.000 0.450 111 A N 1.008 124.053 122.820 0.375 0.000 2.374 111 A HA 0.654 4.974 4.320 0.000 0.000 0.305 111 A C -0.415 177.362 177.584 0.321 0.000 1.053 111 A CA -0.721 51.487 52.037 0.285 0.000 0.726 111 A CB 1.520 20.664 19.000 0.241 0.000 1.229 111 A HN 0.543 nan 8.150 nan 0.000 0.431 112 A N 3.476 126.426 122.820 0.217 0.000 2.354 112 A HA 0.706 5.026 4.320 0.000 0.000 0.269 112 A C -2.495 175.151 177.584 0.103 0.000 1.109 112 A CA -1.330 50.800 52.037 0.156 0.000 0.800 112 A CB -0.412 18.660 19.000 0.119 0.000 1.045 112 A HN 0.553 nan 8.150 nan 0.000 0.489 113 P HA 0.208 nan 4.420 nan 0.000 0.269 113 P C -0.389 176.944 177.300 0.055 0.000 1.209 113 P CA 0.281 63.411 63.100 0.049 0.000 0.776 113 P CB 0.583 32.178 31.700 -0.175 0.000 0.876 114 T N 2.357 116.971 114.554 0.099 0.000 2.770 114 T HA 0.340 4.690 4.350 0.000 0.000 0.297 114 T C -0.130 174.622 174.700 0.086 0.000 0.997 114 T CA -0.360 61.786 62.100 0.077 0.000 0.949 114 T CB 0.229 69.147 68.868 0.084 0.000 0.941 114 T HN 0.004 nan 8.240 nan 0.000 0.457 115 V N 3.528 123.469 119.914 0.044 0.000 2.472 115 V HA 0.587 4.707 4.120 0.000 0.000 0.290 115 V C 0.137 176.249 176.094 0.030 0.000 1.037 115 V CA -0.639 61.683 62.300 0.035 0.000 0.908 115 V CB 1.756 33.556 31.823 -0.037 0.000 0.985 115 V HN 0.898 nan 8.190 nan 0.000 0.454 116 S N 4.804 120.544 115.700 0.068 0.000 2.521 116 S HA 0.696 5.166 4.470 0.000 0.000 0.295 116 S C -0.646 173.850 174.600 -0.173 0.000 1.098 116 S CA -0.408 57.761 58.200 -0.051 0.000 0.999 116 S CB 1.852 65.138 63.200 0.143 0.000 1.034 116 S HN 0.676 nan 8.310 nan 0.000 0.483 117 I N 2.739 123.083 120.570 -0.377 0.000 2.530 117 I HA 0.662 4.832 4.170 0.000 0.000 0.297 117 I C -1.921 173.886 176.117 -0.516 0.000 1.011 117 I CA -1.112 60.062 61.300 -0.210 0.000 1.107 117 I CB 1.048 39.088 38.000 0.067 0.000 1.285 117 I HN 0.572 nan 8.210 nan 0.000 0.436 118 F N 6.771 126.744 119.950 0.039 0.000 2.536 118 F HA 0.539 5.066 4.527 0.000 0.000 0.322 118 F C -2.393 173.335 175.800 -0.121 0.000 1.144 118 F CA -2.015 55.940 58.000 -0.076 0.000 0.924 118 F CB 1.439 40.392 39.000 -0.078 0.000 1.181 118 F HN 0.237 nan 8.300 nan 0.000 0.438 119 P HA 0.261 nan 4.420 nan 0.000 0.274 119 P C -2.572 174.616 177.300 -0.186 0.000 1.256 119 P CA -1.259 61.642 63.100 -0.331 0.000 0.795 119 P CB 0.198 31.458 31.700 -0.733 0.000 1.038 120 P HA 0.030 nan 4.420 nan 0.000 0.267 120 P C -0.192 176.993 177.300 -0.191 0.000 1.200 120 P CA 0.218 63.132 63.100 -0.309 0.000 0.772 120 P CB 0.145 31.502 31.700 -0.573 0.000 0.855 121 S N 0.744 116.360 115.700 -0.142 0.000 2.617 121 S HA 0.165 4.635 4.470 0.000 0.000 0.269 121 S C 1.198 175.748 174.600 -0.084 0.000 1.292 121 S CA -0.273 57.871 58.200 -0.093 0.000 1.010 121 S CB 0.608 63.763 63.200 -0.076 0.000 0.944 121 S HN 0.330 nan 8.310 nan 0.000 0.536 122 S N 1.643 117.310 115.700 -0.054 0.000 2.356 122 S HA -0.143 4.327 4.470 0.000 0.000 0.223 122 S C 1.698 176.274 174.600 -0.041 0.000 1.032 122 S CA 1.680 59.857 58.200 -0.038 0.000 1.005 122 S CB -0.710 62.476 63.200 -0.023 0.000 0.867 122 S HN 0.852 nan 8.310 nan 0.000 0.449 123 E N 1.479 121.654 120.200 -0.041 0.000 2.065 123 E HA -0.231 4.119 4.350 0.000 0.000 0.201 123 E C 2.208 178.779 176.600 -0.048 0.000 1.016 123 E CA 1.461 57.837 56.400 -0.039 0.000 0.818 123 E CB -0.287 29.390 29.700 -0.039 0.000 0.749 123 E HN 0.553 nan 8.360 nan 0.000 0.453 124 Q N 0.112 119.872 119.800 -0.066 0.000 2.084 124 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 124 Q C 2.207 178.160 176.000 -0.077 0.000 0.978 124 Q CA 1.070 56.826 55.803 -0.078 0.000 0.844 124 Q CB -0.084 28.589 28.738 -0.107 0.000 0.898 124 Q HN 0.306 nan 8.270 nan 0.000 0.426 125 L N -0.062 121.111 121.223 -0.084 0.000 2.079 125 L HA -0.208 4.132 4.340 0.000 0.000 0.210 125 L C 2.459 179.310 176.870 -0.031 0.000 1.081 125 L CA 1.425 56.228 54.840 -0.062 0.000 0.752 125 L CB -0.596 41.437 42.059 -0.045 0.000 0.896 125 L HN 0.261 nan 8.230 nan 0.000 0.433 126 T N -0.961 113.576 114.554 -0.028 0.000 2.759 126 T HA -0.161 4.189 4.350 0.000 0.000 0.269 126 T C 1.894 176.582 174.700 -0.019 0.000 1.042 126 T CA 1.719 63.808 62.100 -0.018 0.000 1.140 126 T CB -0.100 68.757 68.868 -0.018 0.000 0.864 126 T HN 0.321 nan 8.240 nan 0.000 0.455 127 S N -0.164 115.520 115.700 -0.027 0.000 2.603 127 S HA 0.321 4.792 4.470 0.000 0.000 0.220 127 S C 1.719 176.305 174.600 -0.023 0.000 0.967 127 S CA 0.521 58.706 58.200 -0.025 0.000 0.920 127 S CB 0.032 63.214 63.200 -0.031 0.000 0.773 127 S HN 0.748 nan 8.310 nan 0.000 0.529 128 G N 0.768 109.554 108.800 -0.023 0.000 2.141 128 G HA2 -0.113 3.847 3.960 0.000 0.000 0.242 128 G HA3 -0.113 3.847 3.960 0.000 0.000 0.242 128 G C 0.148 175.033 174.900 -0.025 0.000 0.982 128 G CA -0.275 44.815 45.100 -0.016 0.000 0.662 128 G HN 0.867 nan 8.290 nan 0.000 0.527 129 G N -1.152 107.620 108.800 -0.046 0.000 2.537 129 G HA2 0.948 4.908 3.960 0.000 0.000 0.308 129 G HA3 0.948 4.908 3.960 0.000 0.000 0.308 129 G C -0.543 174.287 174.900 -0.116 0.000 1.237 129 G CA -0.110 44.951 45.100 -0.064 0.000 0.968 129 G HN 1.706 nan 8.290 nan 0.000 0.481 130 A N 0.426 123.153 122.820 -0.154 0.000 2.476 130 A HA 0.725 5.046 4.320 0.000 0.000 0.280 130 A C -0.449 176.967 177.584 -0.280 0.000 1.081 130 A CA -0.451 51.406 52.037 -0.300 0.000 0.753 130 A CB 1.299 20.016 19.000 -0.472 0.000 1.248 130 A HN 0.802 nan 8.150 nan 0.000 0.424 131 S N 0.834 116.373 115.700 -0.269 0.000 2.472 131 S HA 0.638 5.108 4.470 0.000 0.000 0.303 131 S C -0.272 174.186 174.600 -0.237 0.000 1.099 131 S CA -0.535 57.526 58.200 -0.232 0.000 1.077 131 S CB 1.616 64.715 63.200 -0.168 0.000 1.031 131 S HN 0.694 nan 8.310 nan 0.000 0.487 132 V N 3.635 123.398 119.914 -0.251 0.000 2.370 132 V HA 0.473 4.593 4.120 0.000 0.000 0.283 132 V C -0.263 175.820 176.094 -0.017 0.000 1.023 132 V CA -0.646 61.592 62.300 -0.104 0.000 0.857 132 V CB 1.386 33.149 31.823 -0.099 0.000 0.985 132 V HN 0.668 nan 8.190 nan 0.000 0.443 133 V N 3.834 123.834 119.914 0.144 0.000 2.513 133 V HA 0.490 4.611 4.120 0.000 0.000 0.299 133 V C -0.200 176.006 176.094 0.187 0.000 1.035 133 V CA -0.462 61.895 62.300 0.095 0.000 0.889 133 V CB 1.818 33.528 31.823 -0.188 0.000 0.988 133 V HN 1.007 nan 8.190 nan 0.000 0.440 134 c N 6.030 124.677 118.600 0.078 0.000 2.431 134 c HA 0.744 5.314 4.570 0.000 0.000 0.321 134 c C -0.993 173.006 174.090 -0.153 0.000 1.202 134 c CA -0.643 55.662 56.329 -0.041 0.000 1.398 134 c CB 0.070 42.481 42.510 -0.165 0.000 2.047 134 c HN 0.677 nan 8.230 nan 0.000 0.465 135 F N 5.785 125.838 119.950 0.173 0.000 2.436 135 F HA 0.659 5.186 4.527 0.000 0.000 0.340 135 F C -0.056 175.791 175.800 0.079 0.000 1.113 135 F CA -0.979 57.101 58.000 0.133 0.000 1.022 135 F CB 1.449 40.565 39.000 0.194 0.000 1.128 135 F HN 0.301 nan 8.300 nan 0.000 0.466 136 L N 4.778 126.171 121.223 0.284 0.000 2.356 136 L HA 0.385 4.725 4.340 0.000 0.000 0.264 136 L C -0.335 176.763 176.870 0.379 0.000 1.029 136 L CA -0.272 54.685 54.840 0.195 0.000 0.897 136 L CB 0.143 42.201 42.059 -0.001 0.000 1.256 136 L HN 0.424 nan 8.230 nan 0.000 0.444 137 N N 2.034 120.909 118.700 0.291 0.000 2.509 137 N HA 0.238 4.978 4.740 0.000 0.000 0.287 137 N C -0.135 175.516 175.510 0.234 0.000 1.121 137 N CA -0.531 52.657 53.050 0.230 0.000 0.977 137 N CB 0.914 39.472 38.487 0.119 0.000 1.167 137 N HN 0.449 nan 8.380 nan 0.000 0.476 138 N N 0.085 118.848 118.700 0.105 0.000 2.642 138 N HA -0.229 4.511 4.740 0.000 0.000 0.269 138 N C -1.227 174.369 175.510 0.144 0.000 1.073 138 N CA 0.490 53.565 53.050 0.042 0.000 0.748 138 N CB -1.436 37.078 38.487 0.044 0.000 0.894 138 N HN 0.431 nan 8.380 nan 0.000 0.548 139 F N -1.447 118.578 119.950 0.125 0.000 2.598 139 F HA 0.858 5.385 4.527 0.000 0.000 0.327 139 F C -0.423 175.573 175.800 0.328 0.000 1.057 139 F CA -1.498 56.567 58.000 0.108 0.000 0.957 139 F CB 1.323 40.216 39.000 -0.178 0.000 1.278 139 F HN 0.042 nan 8.300 nan 0.000 0.484 140 Y N 1.106 121.701 120.300 0.493 0.000 2.480 140 Y HA 0.522 5.072 4.550 0.000 0.000 0.329 140 Y C -3.081 173.116 175.900 0.495 0.000 1.127 140 Y CA -2.352 56.020 58.100 0.453 0.000 1.037 140 Y CB 2.428 41.029 38.460 0.235 0.000 1.320 140 Y HN 0.425 nan 8.280 nan 0.000 0.446 141 P HA 0.119 nan 4.420 nan 0.000 0.273 141 P C -0.108 177.197 177.300 0.009 0.000 1.250 141 P CA -0.033 62.649 63.100 -0.696 0.000 0.793 141 P CB 0.735 32.169 31.700 -0.444 0.000 1.011 142 K N -0.054 120.206 120.400 -0.234 0.000 2.211 142 K HA -0.068 4.252 4.320 0.000 0.000 0.203 142 K C -0.243 176.413 176.600 0.092 0.000 1.050 142 K CA 1.179 57.293 56.287 -0.288 0.000 0.945 142 K CB -0.612 31.247 32.500 -1.067 0.000 0.732 142 K HN 0.319 nan 8.250 nan 0.000 0.451 143 D N 2.066 122.464 120.400 -0.003 0.000 2.368 143 D HA 0.084 4.724 4.640 0.000 0.000 0.268 143 D C -0.313 176.061 176.300 0.123 0.000 1.298 143 D CA 0.661 54.667 54.000 0.011 0.000 0.938 143 D CB 0.546 41.309 40.800 -0.063 0.000 1.101 143 D HN 0.290 nan 8.370 nan 0.000 0.509 144 I N 1.881 122.524 120.570 0.122 0.000 2.894 144 I HA 0.256 4.427 4.170 0.000 0.000 0.302 144 I C -1.448 174.713 176.117 0.073 0.000 1.188 144 I CA -0.896 60.445 61.300 0.068 0.000 1.014 144 I CB 2.595 40.482 38.000 -0.188 0.000 1.242 144 I HN 0.006 nan 8.210 nan 0.000 0.430 145 N N 5.140 123.853 118.700 0.022 0.000 2.448 145 N HA 0.539 5.279 4.740 0.000 0.000 0.279 145 N C -1.541 173.956 175.510 -0.021 0.000 1.025 145 N CA -0.466 52.604 53.050 0.033 0.000 0.898 145 N CB 1.934 40.434 38.487 0.021 0.000 1.303 145 N HN 0.419 nan 8.380 nan 0.000 0.495 146 V N 1.469 121.372 119.914 -0.017 0.000 2.513 146 V HA 0.769 4.889 4.120 0.000 0.000 0.299 146 V C -0.874 175.173 176.094 -0.079 0.000 1.035 146 V CA -0.422 61.812 62.300 -0.109 0.000 0.889 146 V CB 1.561 33.270 31.823 -0.190 0.000 0.988 146 V HN 0.419 nan 8.190 nan 0.000 0.440 147 K N 4.140 124.460 120.400 -0.134 0.000 2.375 147 K HA 0.556 4.877 4.320 0.000 0.000 0.249 147 K C -1.634 174.899 176.600 -0.111 0.000 0.942 147 K CA -0.321 55.939 56.287 -0.045 0.000 0.806 147 K CB 2.083 34.576 32.500 -0.011 0.000 1.227 147 K HN 0.914 nan 8.250 nan 0.000 0.430 148 W N 1.841 123.129 121.300 -0.019 0.000 2.551 148 W HA 0.463 5.124 4.660 0.000 0.000 0.330 148 W C 0.111 176.601 176.519 -0.049 0.000 1.063 148 W CA -0.446 56.886 57.345 -0.022 0.000 1.222 148 W CB 1.375 30.836 29.460 0.001 0.000 1.349 148 W HN 0.136 nan 8.180 nan 0.000 0.536 149 K N 3.817 124.327 120.400 0.183 0.000 2.443 149 K HA 0.566 4.886 4.320 0.000 0.000 0.252 149 K C -1.120 175.446 176.600 -0.056 0.000 0.933 149 K CA -0.774 55.530 56.287 0.028 0.000 0.792 149 K CB 2.101 34.582 32.500 -0.032 0.000 1.185 149 K HN 0.344 nan 8.250 nan 0.000 0.425 150 I N 2.839 123.299 120.570 -0.183 0.000 2.382 150 I HA 0.136 4.307 4.170 0.000 0.000 0.286 150 I C -0.521 175.359 176.117 -0.395 0.000 1.002 150 I CA -0.483 60.560 61.300 -0.427 0.000 1.135 150 I CB 1.567 39.214 38.000 -0.587 0.000 1.288 150 I HN 0.677 nan 8.210 nan 0.000 0.448 151 D N 5.345 125.527 120.400 -0.364 0.000 2.772 151 D HA -0.197 4.443 4.640 0.000 0.000 0.233 151 D C 1.146 177.344 176.300 -0.171 0.000 1.143 151 D CA 1.674 55.526 54.000 -0.247 0.000 0.700 151 D CB -0.905 39.746 40.800 -0.247 0.000 1.076 151 D HN 1.158 nan 8.370 nan 0.000 0.430 152 G N -1.246 107.464 108.800 -0.149 0.000 2.199 152 G HA2 -0.279 3.682 3.960 0.000 0.000 0.254 152 G HA3 -0.279 3.682 3.960 0.000 0.000 0.254 152 G C 0.305 175.152 174.900 -0.090 0.000 0.982 152 G CA 0.812 45.851 45.100 -0.102 0.000 0.632 152 G HN 1.244 nan 8.290 nan 0.000 0.529 153 S N -0.460 115.174 115.700 -0.110 0.000 2.537 153 S HA 0.690 5.160 4.470 0.000 0.000 0.301 153 S C -0.274 174.287 174.600 -0.065 0.000 1.092 153 S CA -0.222 57.929 58.200 -0.081 0.000 1.048 153 S CB 2.679 65.829 63.200 -0.084 0.000 1.053 153 S HN 0.551 nan 8.310 nan 0.000 0.501 154 E N 0.685 120.866 120.200 -0.031 0.000 2.360 154 E HA 0.198 4.548 4.350 0.000 0.000 0.269 154 E C -0.449 176.156 176.600 0.008 0.000 1.022 154 E CA -0.419 55.982 56.400 0.003 0.000 0.887 154 E CB 0.524 30.231 29.700 0.012 0.000 0.990 154 E HN 0.524 nan 8.360 nan 0.000 0.426 155 R N 3.107 123.635 120.500 0.047 0.000 2.360 155 R HA 0.142 4.482 4.340 0.000 0.000 0.318 155 R C -0.062 176.280 176.300 0.071 0.000 0.950 155 R CA 0.015 56.137 56.100 0.036 0.000 0.837 155 R CB 0.877 31.189 30.300 0.021 0.000 1.165 155 R HN 0.635 nan 8.270 nan 0.000 0.458 156 Q N 1.877 121.705 119.800 0.047 0.000 2.392 156 Q HA 0.139 4.480 4.340 0.000 0.000 0.219 156 Q C -0.131 175.892 176.000 0.039 0.000 0.895 156 Q CA 0.084 55.921 55.803 0.057 0.000 0.929 156 Q CB 0.389 29.156 28.738 0.047 0.000 1.077 156 Q HN 0.633 nan 8.270 nan 0.000 0.532 157 N N 0.061 118.772 118.700 0.019 0.000 2.479 157 N HA 0.222 4.962 4.740 0.000 0.000 0.285 157 N C 0.590 176.090 175.510 -0.017 0.000 1.075 157 N CA 0.689 53.743 53.050 0.007 0.000 0.967 157 N CB 1.497 39.989 38.487 0.009 0.000 1.137 157 N HN 0.207 nan 8.380 nan 0.000 0.472 158 G N 0.209 108.996 108.800 -0.022 0.000 2.141 158 G HA2 -0.220 3.741 3.960 0.000 0.000 0.231 158 G HA3 -0.220 3.741 3.960 0.000 0.000 0.231 158 G C -0.507 174.340 174.900 -0.089 0.000 0.984 158 G CA 0.134 45.203 45.100 -0.053 0.000 0.660 158 G HN 0.589 nan 8.290 nan 0.000 0.525 159 V N 1.813 121.697 119.914 -0.051 0.000 2.481 159 V HA 0.718 4.838 4.120 0.000 0.000 0.286 159 V C 0.226 176.326 176.094 0.011 0.000 1.042 159 V CA -0.853 61.425 62.300 -0.036 0.000 0.928 159 V CB 1.852 33.718 31.823 0.071 0.000 0.986 159 V HN 0.319 nan 8.190 nan 0.000 0.462 160 L N 5.607 126.833 121.223 0.006 0.000 2.372 160 L HA 0.631 4.971 4.340 0.000 0.000 0.273 160 L C -0.844 176.021 176.870 -0.008 0.000 0.989 160 L CA -0.126 54.721 54.840 0.011 0.000 0.841 160 L CB 1.498 43.553 42.059 -0.008 0.000 1.225 160 L HN 0.623 nan 8.230 nan 0.000 0.414 161 N N 2.398 121.071 118.700 -0.045 0.000 2.370 161 N HA 0.548 5.288 4.740 0.000 0.000 0.303 161 N C -1.009 174.304 175.510 -0.328 0.000 1.103 161 N CA -0.268 52.615 53.050 -0.278 0.000 0.848 161 N CB 2.254 40.455 38.487 -0.476 0.000 1.235 161 N HN 0.530 nan 8.380 nan 0.000 0.496 162 S N 0.849 116.261 115.700 -0.480 0.000 2.548 162 S HA 0.631 5.101 4.470 0.000 0.000 0.276 162 S C -1.749 172.717 174.600 -0.224 0.000 1.129 162 S CA -0.735 57.368 58.200 -0.161 0.000 0.931 162 S CB 0.735 63.943 63.200 0.012 0.000 1.068 162 S HN 0.419 nan 8.310 nan 0.000 0.480 163 W N 2.568 123.944 121.300 0.127 0.000 2.781 163 W HA 0.415 5.076 4.660 0.000 0.000 0.345 163 W C 0.336 176.929 176.519 0.123 0.000 1.085 163 W CA -0.845 56.586 57.345 0.143 0.000 1.198 163 W CB 1.767 31.302 29.460 0.124 0.000 1.423 163 W HN 0.769 nan 8.180 nan 0.000 0.532 164 T N -1.616 113.149 114.554 0.351 0.000 2.927 164 T HA 0.198 4.548 4.350 0.000 0.000 0.281 164 T C -0.101 174.766 174.700 0.278 0.000 0.998 164 T CA -0.541 61.698 62.100 0.232 0.000 1.019 164 T CB 2.268 71.216 68.868 0.134 0.000 1.061 164 T HN 0.247 nan 8.240 nan 0.000 0.518 165 D N -0.235 120.278 120.400 0.189 0.000 2.398 165 D HA 0.082 4.722 4.640 0.000 0.000 0.247 165 D C 0.059 176.416 176.300 0.095 0.000 1.227 165 D CA -0.325 53.793 54.000 0.198 0.000 0.980 165 D CB 0.933 41.800 40.800 0.113 0.000 1.106 165 D HN 0.681 nan 8.370 nan 0.000 0.493 166 Q N 1.012 120.799 119.800 -0.022 0.000 2.274 166 Q HA -0.021 4.319 4.340 0.000 0.000 0.280 166 Q C -0.743 175.118 176.000 -0.232 0.000 1.047 166 Q CA -0.226 55.316 55.803 -0.436 0.000 0.907 166 Q CB 0.536 29.021 28.738 -0.422 0.000 1.171 166 Q HN 0.246 nan 8.270 nan 0.000 0.381 167 D N 1.682 121.927 120.400 -0.259 0.000 2.417 167 D HA -0.024 4.616 4.640 0.000 0.000 0.250 167 D C 0.225 176.448 176.300 -0.128 0.000 1.166 167 D CA 0.150 54.060 54.000 -0.150 0.000 0.881 167 D CB 0.905 41.622 40.800 -0.139 0.000 1.164 167 D HN 0.533 nan 8.370 nan 0.000 0.467 168 S N 3.261 118.911 115.700 -0.083 0.000 2.660 168 S HA 0.006 4.476 4.470 0.000 0.000 0.223 168 S C 1.100 175.664 174.600 -0.060 0.000 0.963 168 S CA 0.018 58.179 58.200 -0.065 0.000 0.932 168 S CB 0.136 63.311 63.200 -0.042 0.000 0.775 168 S HN 0.375 nan 8.310 nan 0.000 0.531 169 K N 1.761 122.121 120.400 -0.067 0.000 2.306 169 K HA 0.129 4.450 4.320 0.000 0.000 0.200 169 K C 0.552 177.114 176.600 -0.064 0.000 1.083 169 K CA 1.133 57.386 56.287 -0.056 0.000 0.959 169 K CB -0.163 32.309 32.500 -0.047 0.000 0.994 169 K HN 0.591 nan 8.250 nan 0.000 0.492 170 D N -1.395 118.955 120.400 -0.083 0.000 2.525 170 D HA 0.129 4.769 4.640 0.000 0.000 0.231 170 D C -0.279 175.944 176.300 -0.128 0.000 1.216 170 D CA -0.136 53.811 54.000 -0.088 0.000 0.813 170 D CB 0.486 41.248 40.800 -0.064 0.000 1.108 170 D HN -0.147 nan 8.370 nan 0.000 0.524 171 S N -0.574 115.031 115.700 -0.160 0.000 3.476 171 S HA -0.178 4.292 4.470 0.000 0.000 0.309 171 S C 0.572 175.010 174.600 -0.270 0.000 1.222 171 S CA 1.143 59.208 58.200 -0.225 0.000 0.922 171 S CB -2.434 60.624 63.200 -0.238 0.000 1.023 171 S HN 0.860 nan 8.310 nan 0.000 0.591 172 T N -1.538 112.873 114.554 -0.238 0.000 2.923 172 T HA 0.777 5.127 4.350 0.000 0.000 0.281 172 T C -0.333 174.101 174.700 -0.444 0.000 0.995 172 T CA -0.627 61.347 62.100 -0.210 0.000 0.985 172 T CB 1.086 69.899 68.868 -0.092 0.000 1.114 172 T HN 0.144 nan 8.240 nan 0.000 0.548 173 Y N -0.813 119.289 120.300 -0.331 0.000 2.587 173 Y HA 0.692 5.242 4.550 0.000 0.000 0.337 173 Y C 0.417 175.904 175.900 -0.688 0.000 1.065 173 Y CA -0.830 56.982 58.100 -0.481 0.000 1.126 173 Y CB 2.642 40.728 38.460 -0.623 0.000 1.279 173 Y HN 0.798 nan 8.280 nan 0.000 0.489 174 S N 2.218 117.848 115.700 -0.117 0.000 2.564 174 S HA 0.777 5.247 4.470 0.000 0.000 0.274 174 S C -1.219 173.551 174.600 0.285 0.000 1.124 174 S CA -0.942 57.314 58.200 0.093 0.000 0.869 174 S CB 1.768 65.007 63.200 0.066 0.000 1.105 174 S HN 0.627 nan 8.310 nan 0.000 0.472 175 M N 0.569 120.387 119.600 0.363 0.000 2.531 175 M HA 0.796 5.276 4.480 0.000 0.000 0.286 175 M C -1.296 175.069 176.300 0.109 0.000 1.232 175 M CA -0.441 54.921 55.300 0.103 0.000 0.877 175 M CB 2.181 34.695 32.600 -0.143 0.000 1.726 175 M HN 0.477 nan 8.290 nan 0.000 0.463 176 S N 1.175 116.873 115.700 -0.004 0.000 2.513 176 S HA 0.772 5.242 4.470 0.000 0.000 0.299 176 S C -1.426 173.135 174.600 -0.064 0.000 1.087 176 S CA -0.451 57.821 58.200 0.121 0.000 1.012 176 S CB 1.847 65.201 63.200 0.256 0.000 1.044 176 S HN 0.822 nan 8.310 nan 0.000 0.485 177 S N 2.756 118.459 115.700 0.005 0.000 2.614 177 S HA 0.675 5.145 4.470 0.000 0.000 0.288 177 S C -1.223 173.536 174.600 0.264 0.000 1.137 177 S CA -0.407 57.867 58.200 0.124 0.000 0.992 177 S CB 1.281 64.590 63.200 0.183 0.000 1.026 177 S HN 0.732 nan 8.310 nan 0.000 0.486 178 T N 4.855 119.487 114.554 0.130 0.000 2.812 178 T HA 0.521 4.871 4.350 0.000 0.000 0.282 178 T C -1.095 173.471 174.700 -0.223 0.000 0.990 178 T CA -0.431 61.655 62.100 -0.023 0.000 0.960 178 T CB 1.195 70.028 68.868 -0.059 0.000 0.948 178 T HN 0.547 nan 8.240 nan 0.000 0.438 179 L N 3.627 124.509 121.223 -0.568 0.000 2.305 179 L HA 0.657 4.997 4.340 0.000 0.000 0.284 179 L C -0.454 176.179 176.870 -0.395 0.000 1.013 179 L CA 0.132 54.555 54.840 -0.694 0.000 0.819 179 L CB 1.325 42.565 42.059 -1.366 0.000 1.227 179 L HN 0.580 nan 8.230 nan 0.000 0.417 180 T N 6.392 120.803 114.554 -0.237 0.000 2.797 180 T HA 0.713 5.063 4.350 0.000 0.000 0.279 180 T C -0.270 174.373 174.700 -0.094 0.000 0.991 180 T CA -0.315 61.691 62.100 -0.156 0.000 0.979 180 T CB 1.015 69.814 68.868 -0.115 0.000 0.943 180 T HN 0.494 nan 8.240 nan 0.000 0.444 181 L N 1.464 122.650 121.223 -0.060 0.000 2.250 181 L HA 0.680 5.021 4.340 0.000 0.000 0.252 181 L C 0.699 177.573 176.870 0.006 0.000 1.054 181 L CA -1.419 53.428 54.840 0.012 0.000 0.856 181 L CB 1.745 43.871 42.059 0.112 0.000 1.443 181 L HN 0.620 nan 8.230 nan 0.000 0.427 182 T N -3.305 111.270 114.554 0.036 0.000 2.882 182 T HA 0.161 4.511 4.350 0.000 0.000 0.287 182 T C 0.731 175.465 174.700 0.056 0.000 1.014 182 T CA -0.617 61.498 62.100 0.025 0.000 1.049 182 T CB 1.588 70.471 68.868 0.024 0.000 1.001 182 T HN 0.716 nan 8.240 nan 0.000 0.525 183 K N 0.564 120.988 120.400 0.039 0.000 2.063 183 K HA -0.196 4.124 4.320 0.000 0.000 0.208 183 K C 1.295 177.965 176.600 0.115 0.000 1.048 183 K CA 1.794 58.128 56.287 0.079 0.000 0.928 183 K CB -0.300 32.224 32.500 0.040 0.000 0.713 183 K HN 0.613 nan 8.250 nan 0.000 0.442 184 D N 0.772 121.206 120.400 0.056 0.000 2.104 184 D HA -0.186 4.454 4.640 0.000 0.000 0.194 184 D C 1.804 178.099 176.300 -0.007 0.000 0.994 184 D CA 1.169 55.183 54.000 0.024 0.000 0.830 184 D CB -0.087 40.716 40.800 0.005 0.000 0.959 184 D HN 0.435 nan 8.370 nan 0.000 0.452 185 E N -0.729 119.474 120.200 0.006 0.000 2.152 185 E HA -0.185 4.165 4.350 0.000 0.000 0.192 185 E C 2.017 178.570 176.600 -0.079 0.000 0.983 185 E CA 0.313 56.670 56.400 -0.072 0.000 0.818 185 E CB -0.064 29.652 29.700 0.026 0.000 0.758 185 E HN 0.282 nan 8.360 nan 0.000 0.467 186 Y N 1.787 122.094 120.300 0.010 0.000 2.165 186 Y HA -0.159 4.391 4.550 0.000 0.000 0.286 186 Y C 1.470 177.435 175.900 0.107 0.000 1.155 186 Y CA 1.830 60.005 58.100 0.125 0.000 1.164 186 Y CB 0.024 38.503 38.460 0.032 0.000 0.978 186 Y HN 0.016 nan 8.280 nan 0.000 0.513 187 E N -0.362 119.789 120.200 -0.082 0.000 2.494 187 E HA -0.047 4.303 4.350 0.000 0.000 0.193 187 E C 1.655 178.156 176.600 -0.164 0.000 1.074 187 E CA -0.005 56.308 56.400 -0.145 0.000 0.867 187 E CB 0.073 29.769 29.700 -0.006 0.000 0.924 187 E HN 0.371 nan 8.360 nan 0.000 0.502 188 R N -0.108 120.228 120.500 -0.272 0.000 2.365 188 R HA 0.072 4.412 4.340 0.000 0.000 0.223 188 R C 0.136 176.251 176.300 -0.309 0.000 0.899 188 R CA 0.146 56.057 56.100 -0.315 0.000 1.059 188 R CB 0.463 30.520 30.300 -0.404 0.000 1.086 188 R HN 0.067 nan 8.270 nan 0.000 0.522 189 H N -1.822 117.200 119.070 -0.081 0.000 2.737 189 H HA 0.212 4.768 4.556 0.000 0.000 0.358 189 H C -0.053 175.191 175.328 -0.140 0.000 1.187 189 H CA -0.730 55.228 56.048 -0.151 0.000 1.221 189 H CB 1.754 31.349 29.762 -0.279 0.000 1.799 189 H HN -0.096 nan 8.280 nan 0.000 0.568 190 N N -0.279 118.391 118.700 -0.050 0.000 2.622 190 N HA -0.016 4.724 4.740 0.000 0.000 0.213 190 N C -0.458 174.996 175.510 -0.093 0.000 1.037 190 N CA 0.291 53.318 53.050 -0.040 0.000 0.999 190 N CB 0.558 39.023 38.487 -0.036 0.000 1.342 190 N HN 0.330 nan 8.380 nan 0.000 0.465 191 S N -0.146 115.406 115.700 -0.245 0.000 2.480 191 S HA 0.389 4.860 4.470 0.000 0.000 0.286 191 S C -1.408 172.861 174.600 -0.552 0.000 1.180 191 S CA -0.340 57.691 58.200 -0.281 0.000 1.075 191 S CB 0.740 63.829 63.200 -0.186 0.000 0.996 191 S HN 0.264 nan 8.310 nan 0.000 0.487 192 Y N 1.113 121.155 120.300 -0.430 0.000 2.326 192 Y HA 0.403 4.954 4.550 0.000 0.000 0.331 192 Y C 0.434 176.225 175.900 -0.181 0.000 0.962 192 Y CA -0.608 57.300 58.100 -0.320 0.000 1.167 192 Y CB 1.650 39.765 38.460 -0.574 0.000 1.148 192 Y HN 0.477 nan 8.280 nan 0.000 0.463 193 T N 2.624 117.212 114.554 0.057 0.000 2.807 193 T HA 0.277 4.627 4.350 0.000 0.000 0.279 193 T C -1.046 173.576 174.700 -0.129 0.000 0.993 193 T CA -0.538 61.549 62.100 -0.022 0.000 0.970 193 T CB 1.020 69.846 68.868 -0.071 0.000 0.950 193 T HN 0.717 nan 8.240 nan 0.000 0.441 194 c N 4.292 122.680 118.600 -0.355 0.000 2.251 194 c HA 0.599 5.169 4.570 0.000 0.000 0.323 194 c C 0.100 173.939 174.090 -0.418 0.000 1.241 194 c CA -0.473 55.399 56.329 -0.761 0.000 1.601 194 c CB -1.052 40.961 42.510 -0.829 0.000 2.251 194 c HN 1.004 nan 8.230 nan 0.000 0.488 195 E N 4.098 124.075 120.200 -0.371 0.000 2.187 195 E HA 0.703 5.053 4.350 0.000 0.000 0.268 195 E C -0.824 175.653 176.600 -0.205 0.000 0.896 195 E CA -0.326 55.941 56.400 -0.222 0.000 0.766 195 E CB 1.709 31.319 29.700 -0.149 0.000 1.142 195 E HN 0.900 nan 8.360 nan 0.000 0.408 196 A N 3.120 125.842 122.820 -0.163 0.000 2.374 196 A HA 0.642 4.963 4.320 0.000 0.000 0.317 196 A C -0.729 176.804 177.584 -0.084 0.000 1.094 196 A CA -0.606 51.344 52.037 -0.144 0.000 0.765 196 A CB 2.023 20.908 19.000 -0.192 0.000 1.268 196 A HN 0.545 nan 8.150 nan 0.000 0.438 197 T N 2.308 116.828 114.554 -0.056 0.000 2.786 197 T HA 0.564 4.914 4.350 0.000 0.000 0.283 197 T C -0.859 173.862 174.700 0.036 0.000 0.992 197 T CA -0.067 62.023 62.100 -0.016 0.000 0.954 197 T CB 0.191 69.049 68.868 -0.018 0.000 0.934 197 T HN 0.670 nan 8.240 nan 0.000 0.440 198 H N 1.707 120.727 119.070 -0.084 0.000 3.012 198 H HA 0.299 4.856 4.556 0.000 0.000 0.367 198 H C 0.806 176.112 175.328 -0.036 0.000 1.211 198 H CA -0.686 55.315 56.048 -0.079 0.000 1.139 198 H CB 1.991 31.685 29.762 -0.113 0.000 1.838 198 H HN 0.573 nan 8.280 nan 0.000 0.550 199 K N 0.848 120.945 120.400 -0.505 0.000 2.089 199 K HA -0.161 4.159 4.320 0.000 0.000 0.210 199 K C 1.325 177.836 176.600 -0.148 0.000 1.048 199 K CA 2.406 58.498 56.287 -0.325 0.000 0.926 199 K CB -0.240 32.011 32.500 -0.416 0.000 0.714 199 K HN 0.648 nan 8.250 nan 0.000 0.448 200 T N -1.761 112.751 114.554 -0.070 0.000 3.228 200 T HA 0.007 4.357 4.350 0.000 0.000 0.261 200 T C 0.443 175.188 174.700 0.075 0.000 1.171 200 T CA 0.308 62.464 62.100 0.093 0.000 1.056 200 T CB -0.078 68.942 68.868 0.253 0.000 0.938 200 T HN 0.103 nan 8.240 nan 0.000 0.539 201 S N -0.034 115.690 115.700 0.040 0.000 2.543 201 S HA 0.429 4.899 4.470 0.000 0.000 0.273 201 S C 0.953 175.556 174.600 0.007 0.000 1.152 201 S CA -0.102 58.115 58.200 0.028 0.000 0.910 201 S CB 1.503 64.724 63.200 0.035 0.000 1.105 201 S HN 0.398 nan 8.310 nan 0.000 0.465 202 T N 0.656 115.212 114.554 0.002 0.000 2.995 202 T HA 0.153 4.503 4.350 0.000 0.000 0.269 202 T C 0.888 175.584 174.700 -0.007 0.000 1.091 202 T CA 0.960 63.057 62.100 -0.005 0.000 1.128 202 T CB -0.414 68.452 68.868 -0.004 0.000 0.891 202 T HN 0.829 nan 8.240 nan 0.000 0.492 203 S N 1.632 117.328 115.700 -0.006 0.000 2.607 203 S HA 0.672 5.142 4.470 0.000 0.000 0.303 203 S C -3.094 171.497 174.600 -0.014 0.000 1.086 203 S CA -1.855 56.338 58.200 -0.011 0.000 0.995 203 S CB 1.729 64.922 63.200 -0.011 0.000 1.084 203 S HN 0.152 nan 8.310 nan 0.000 0.507 204 P HA 0.254 nan 4.420 nan 0.000 0.268 204 P C -0.797 176.479 177.300 -0.040 0.000 1.205 204 P CA -0.232 62.848 63.100 -0.035 0.000 0.771 204 P CB 0.265 31.939 31.700 -0.044 0.000 0.858 205 I N 2.538 123.078 120.570 -0.050 0.000 2.416 205 I HA 0.180 4.350 4.170 0.000 0.000 0.288 205 I C 0.482 176.550 176.117 -0.083 0.000 1.051 205 I CA -0.359 60.907 61.300 -0.057 0.000 1.375 205 I CB 0.959 38.922 38.000 -0.063 0.000 1.407 205 I HN 0.048 nan 8.210 nan 0.000 0.516 206 V N 6.380 126.252 119.914 -0.070 0.000 2.769 206 V HA 0.556 4.676 4.120 0.000 0.000 0.312 206 V C -0.413 175.638 176.094 -0.072 0.000 1.061 206 V CA -0.745 61.506 62.300 -0.082 0.000 0.931 206 V CB 2.291 34.076 31.823 -0.064 0.000 1.010 206 V HN 0.687 nan 8.190 nan 0.000 0.433 207 K N 2.538 122.885 120.400 -0.087 0.000 2.565 207 K HA 0.724 5.044 4.320 0.000 0.000 0.251 207 K C -0.909 175.672 176.600 -0.032 0.000 0.956 207 K CA -0.144 56.110 56.287 -0.056 0.000 0.809 207 K CB 1.997 34.455 32.500 -0.071 0.000 1.267 207 K HN 0.943 nan 8.250 nan 0.000 0.438 208 S N 2.026 117.742 115.700 0.026 0.000 2.656 208 S HA 0.841 5.311 4.470 0.000 0.000 0.273 208 S C -1.187 173.525 174.600 0.186 0.000 1.168 208 S CA -0.937 57.299 58.200 0.060 0.000 0.817 208 S CB 0.915 64.104 63.200 -0.019 0.000 1.146 208 S HN 0.676 nan 8.310 nan 0.000 0.475 209 F N -0.932 119.083 119.950 0.110 0.000 2.654 209 F HA 0.827 5.355 4.527 0.000 0.000 0.308 209 F C -1.790 174.103 175.800 0.156 0.000 1.108 209 F CA -0.999 57.065 58.000 0.106 0.000 0.957 209 F CB 0.914 39.971 39.000 0.095 0.000 1.309 209 F HN 0.500 nan 8.300 nan 0.000 0.446 210 N N 1.552 120.443 118.700 0.320 0.000 2.392 210 N HA 0.474 5.214 4.740 0.000 0.000 0.283 210 N C -1.308 174.426 175.510 0.373 0.000 1.003 210 N CA -0.962 52.213 53.050 0.207 0.000 0.892 210 N CB 1.682 40.236 38.487 0.112 0.000 1.193 210 N HN 0.776 nan 8.380 nan 0.000 0.487 211 R N 0.832 121.549 120.500 0.361 0.000 2.349 211 R HA 0.604 4.944 4.340 0.000 0.000 0.299 211 R C -0.597 175.791 176.300 0.148 0.000 1.027 211 R CA -0.397 55.895 56.100 0.319 0.000 0.958 211 R CB 0.865 31.338 30.300 0.288 0.000 1.047 211 R HN 0.558 nan 8.270 nan 0.000 0.468 212 N N 0.242 119.009 118.700 0.113 0.000 3.682 212 N HA 0.258 4.998 4.740 0.000 0.000 0.323 212 N C -1.602 173.941 175.510 0.054 0.000 1.402 212 N CA -0.959 52.130 53.050 0.065 0.000 0.619 212 N CB 1.112 39.634 38.487 0.058 0.000 3.366 212 N HN 0.660 nan 8.380 nan 0.000 0.520 213 E N 0.370 120.595 120.200 0.042 0.000 2.331 213 E HA 0.634 4.985 4.350 0.000 0.000 0.275 213 E C -1.075 175.542 176.600 0.029 0.000 0.895 213 E CA -0.509 55.911 56.400 0.034 0.000 0.753 213 E CB 2.163 31.878 29.700 0.026 0.000 1.216 213 E HN 0.721 nan 8.360 nan 0.000 0.434 214 C N 0.000 119.316 119.300 0.026 0.000 2.653 214 C HA 0.000 4.460 4.460 0.000 0.000 0.325 214 C CA 0.000 59.031 59.018 0.021 0.000 1.963 214 C CB 0.000 27.752 27.740 0.019 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568