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 3b2u_1_U DATA FIRST_RESID 1 DATA SEQUENCE EIVMTQSPAT LSLSPGERAT LScRASQSVS SYLAWYQQKP GQAPRLLIYD DATA SEQUENCE ASNRATGIPA RFSGSGSGTD FTLTISSLEP EDFAVYYcHQ YGSTPLTFGG DATA SEQUENCE GTKAEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGA 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 0.000 176.604 176.600 0.006 0.000 1.382 1 E CA 0.000 56.404 56.400 0.007 0.000 0.976 1 E CB 0.000 29.708 29.700 0.013 0.000 0.812 2 I N 2.232 122.801 120.570 -0.002 0.000 2.436 2 I HA 0.141 4.313 4.170 0.003 0.000 0.289 2 I C -0.077 176.042 176.117 0.003 0.000 1.083 2 I CA -0.739 60.559 61.300 -0.004 0.000 1.372 2 I CB 0.862 38.849 38.000 -0.021 0.000 1.408 2 I HN 0.305 nan 8.210 nan 0.000 0.516 3 V N 7.727 127.650 119.914 0.016 0.000 2.465 3 V HA 0.291 4.413 4.120 0.003 0.000 0.279 3 V C 0.439 176.551 176.094 0.029 0.000 1.045 3 V CA -0.485 61.832 62.300 0.028 0.000 0.938 3 V CB 1.335 33.178 31.823 0.033 0.000 0.986 3 V HN 0.570 nan 8.190 nan 0.000 0.467 4 M N 3.756 123.379 119.600 0.038 0.000 2.268 4 M HA 0.450 4.933 4.480 0.003 0.000 0.344 4 M C -0.259 176.080 176.300 0.065 0.000 1.106 4 M CA -0.206 55.115 55.300 0.036 0.000 1.010 4 M CB 1.286 33.896 32.600 0.017 0.000 1.649 4 M HN 0.554 nan 8.290 nan 0.000 0.443 5 T N 3.463 118.058 114.554 0.069 0.000 2.815 5 T HA 0.457 4.809 4.350 0.003 0.000 0.289 5 T C -0.266 174.494 174.700 0.099 0.000 1.000 5 T CA -0.623 61.527 62.100 0.082 0.000 0.958 5 T CB 1.287 70.198 68.868 0.072 0.000 0.944 5 T HN 0.484 nan 8.240 nan 0.000 0.442 6 Q N 2.358 122.226 119.800 0.113 0.000 2.347 6 Q HA 0.615 4.957 4.340 0.003 0.000 0.262 6 Q C -0.527 175.545 176.000 0.121 0.000 0.980 6 Q CA -0.720 55.166 55.803 0.138 0.000 0.867 6 Q CB 1.453 30.288 28.738 0.161 0.000 1.242 6 Q HN 0.779 nan 8.270 nan 0.000 0.453 7 S N 1.744 117.514 115.700 0.118 0.000 2.546 7 S HA 0.652 5.124 4.470 0.003 0.000 0.272 7 S C -2.659 171.993 174.600 0.088 0.000 1.140 7 S CA -1.315 56.941 58.200 0.093 0.000 0.920 7 S CB 1.499 64.744 63.200 0.075 0.000 1.083 7 S HN 0.358 nan 8.310 nan 0.000 0.476 8 P HA 0.361 nan 4.420 nan 0.000 0.272 8 P C 0.568 177.917 177.300 0.081 0.000 1.223 8 P CA -0.520 62.622 63.100 0.070 0.000 0.784 8 P CB 0.816 32.552 31.700 0.060 0.000 0.923 9 A N 1.431 124.295 122.820 0.074 0.000 2.238 9 A HA 0.173 4.495 4.320 0.003 0.000 0.208 9 A C 0.671 178.302 177.584 0.080 0.000 1.177 9 A CA 0.822 52.906 52.037 0.077 0.000 0.804 9 A CB -0.304 18.738 19.000 0.069 0.000 0.823 9 A HN 0.597 nan 8.150 nan 0.000 0.482 10 T N -0.465 114.138 114.554 0.081 0.000 3.041 10 T HA 0.556 4.908 4.350 0.003 0.000 0.321 10 T C -1.298 173.459 174.700 0.095 0.000 1.184 10 T CA -0.285 61.871 62.100 0.094 0.000 1.050 10 T CB 1.308 70.227 68.868 0.086 0.000 1.159 10 T HN 0.134 nan 8.240 nan 0.000 0.469 11 L N 2.257 123.549 121.223 0.116 0.000 2.381 11 L HA 0.564 4.906 4.340 0.003 0.000 0.274 11 L C -0.247 176.719 176.870 0.160 0.000 0.988 11 L CA -0.693 54.212 54.840 0.110 0.000 0.824 11 L CB 2.176 44.279 42.059 0.073 0.000 1.263 11 L HN 0.559 nan 8.230 nan 0.000 0.410 12 S N 4.974 120.769 115.700 0.158 0.000 2.423 12 S HA 0.653 5.125 4.470 0.003 0.000 0.317 12 S C -0.363 174.354 174.600 0.195 0.000 1.065 12 S CA -0.425 57.902 58.200 0.212 0.000 1.111 12 S CB 0.356 63.683 63.200 0.211 0.000 0.968 12 S HN 0.335 nan 8.310 nan 0.000 0.474 13 L N 1.453 122.832 121.223 0.259 0.000 2.309 13 L HA 0.639 4.981 4.340 0.003 0.000 0.261 13 L C 0.156 177.207 176.870 0.302 0.000 1.021 13 L CA -0.656 54.319 54.840 0.224 0.000 0.823 13 L CB 2.191 44.331 42.059 0.134 0.000 1.366 13 L HN 0.444 nan 8.230 nan 0.000 0.423 14 S N 0.411 116.236 115.700 0.208 0.000 2.593 14 S HA 0.596 5.068 4.470 0.003 0.000 0.297 14 S C -2.569 172.168 174.600 0.229 0.000 1.112 14 S CA -1.461 56.848 58.200 0.182 0.000 1.043 14 S CB 1.691 64.942 63.200 0.084 0.000 1.054 14 S HN 0.210 nan 8.310 nan 0.000 0.516 15 P HA 0.272 nan 4.420 nan 0.000 0.267 15 P C 0.694 178.046 177.300 0.086 0.000 1.205 15 P CA 0.785 64.010 63.100 0.208 0.000 0.765 15 P CB 0.456 32.251 31.700 0.158 0.000 0.828 16 G N 1.670 110.495 108.800 0.042 0.000 2.234 16 G HA2 -0.215 3.747 3.960 0.003 0.000 0.235 16 G HA3 -0.215 3.747 3.960 0.003 0.000 0.235 16 G C 0.190 175.078 174.900 -0.020 0.000 0.997 16 G CA -0.303 44.797 45.100 0.000 0.000 0.623 16 G HN 0.534 nan 8.290 nan 0.000 0.514 17 E N 0.315 120.509 120.200 -0.010 0.000 2.345 17 E HA 0.546 4.898 4.350 0.003 0.000 0.259 17 E C 0.766 177.323 176.600 -0.072 0.000 1.117 17 E CA -0.713 55.671 56.400 -0.027 0.000 0.913 17 E CB 0.672 30.373 29.700 0.002 0.000 1.057 17 E HN 0.343 nan 8.360 nan 0.000 0.432 18 R N 0.192 120.649 120.500 -0.070 0.000 2.582 18 R HA 0.462 4.804 4.340 0.003 0.000 0.271 18 R C -1.295 174.939 176.300 -0.111 0.000 1.078 18 R CA -0.054 55.987 56.100 -0.098 0.000 1.127 18 R CB 0.741 30.994 30.300 -0.077 0.000 1.038 18 R HN 0.466 nan 8.270 nan 0.000 0.500 19 A N 2.067 124.797 122.820 -0.151 0.000 2.375 19 A HA 0.420 4.742 4.320 0.003 0.000 0.295 19 A C -1.222 176.260 177.584 -0.170 0.000 1.066 19 A CA -0.605 51.333 52.037 -0.166 0.000 0.722 19 A CB 1.904 20.760 19.000 -0.240 0.000 1.206 19 A HN 0.651 nan 8.150 nan 0.000 0.435 20 T N 2.978 117.457 114.554 -0.124 0.000 2.786 20 T HA 0.589 4.941 4.350 0.003 0.000 0.283 20 T C -0.844 173.803 174.700 -0.088 0.000 0.992 20 T CA -0.124 61.909 62.100 -0.111 0.000 0.954 20 T CB 0.547 69.376 68.868 -0.065 0.000 0.934 20 T HN 0.389 nan 8.240 nan 0.000 0.440 21 L N 2.685 123.835 121.223 -0.120 0.000 2.356 21 L HA 0.661 5.003 4.340 0.003 0.000 0.277 21 L C 0.260 177.205 176.870 0.126 0.000 0.996 21 L CA -0.379 54.439 54.840 -0.036 0.000 0.822 21 L CB 2.119 44.083 42.059 -0.158 0.000 1.256 21 L HN 0.609 nan 8.230 nan 0.000 0.413 22 S N 2.147 117.981 115.700 0.223 0.000 2.549 22 S HA 0.776 5.248 4.470 0.003 0.000 0.297 22 S C -0.939 173.882 174.600 0.369 0.000 1.115 22 S CA -0.462 57.908 58.200 0.285 0.000 1.059 22 S CB 1.291 64.591 63.200 0.167 0.000 1.046 22 S HN 0.793 nan 8.310 nan 0.000 0.506 23 c N 5.305 124.122 118.600 0.360 0.000 2.701 23 c HA 0.739 5.311 4.570 0.003 0.000 0.336 23 c C -1.132 173.103 174.090 0.242 0.000 1.123 23 c CA -0.522 55.942 56.329 0.224 0.000 1.326 23 c CB 0.587 43.099 42.510 0.003 0.000 1.833 23 c HN 1.068 nan 8.230 nan 0.000 0.473 24 R N 3.444 124.043 120.500 0.165 0.000 2.744 24 R HA 0.810 5.152 4.340 0.003 0.000 0.279 24 R C -0.872 175.501 176.300 0.121 0.000 0.977 24 R CA -0.466 55.730 56.100 0.162 0.000 0.906 24 R CB 2.172 32.534 30.300 0.104 0.000 1.197 24 R HN 0.861 nan 8.270 nan 0.000 0.463 25 A N 0.631 123.531 122.820 0.132 0.000 2.331 25 A HA 0.322 4.644 4.320 0.003 0.000 0.320 25 A C 0.832 178.451 177.584 0.059 0.000 1.138 25 A CA -0.675 51.409 52.037 0.079 0.000 0.790 25 A CB 1.299 20.348 19.000 0.081 0.000 1.206 25 A HN 0.848 nan 8.150 nan 0.000 0.470 26 S N 1.476 117.199 115.700 0.039 0.000 2.469 26 S HA -0.037 4.436 4.470 0.003 0.000 0.238 26 S C 0.566 175.181 174.600 0.025 0.000 0.998 26 S CA 1.022 59.240 58.200 0.031 0.000 0.957 26 S CB -0.347 62.869 63.200 0.026 0.000 0.764 26 S HN 0.765 nan 8.310 nan 0.000 0.514 27 Q N 0.125 119.940 119.800 0.026 0.000 2.501 27 Q HA 0.547 4.889 4.340 0.003 0.000 0.288 27 Q C -1.156 174.864 176.000 0.034 0.000 1.051 27 Q CA -0.730 55.087 55.803 0.023 0.000 0.788 27 Q CB 1.688 30.435 28.738 0.015 0.000 1.469 27 Q HN 0.143 nan 8.270 nan 0.000 0.416 28 S N -0.012 115.708 115.700 0.033 0.000 2.564 28 S HA 0.258 4.730 4.470 0.003 0.000 0.278 28 S C 0.354 174.988 174.600 0.057 0.000 1.333 28 S CA -0.236 57.993 58.200 0.048 0.000 1.048 28 S CB 0.470 63.688 63.200 0.031 0.000 0.900 28 S HN 0.597 nan 8.310 nan 0.000 0.505 29 V N 1.416 121.381 119.914 0.086 0.000 3.017 29 V HA 0.382 4.504 4.120 0.003 0.000 0.354 29 V C 0.767 176.891 176.094 0.052 0.000 1.389 29 V CA 0.171 62.508 62.300 0.062 0.000 1.163 29 V CB -1.142 30.651 31.823 -0.049 0.000 1.178 29 V HN 0.901 nan 8.190 nan 0.000 0.547 30 S N 2.533 118.248 115.700 0.024 0.000 4.155 30 S HA -0.366 4.106 4.470 0.003 0.000 0.538 30 S C 1.440 175.954 174.600 -0.142 0.000 1.768 30 S CA 3.130 61.255 58.200 -0.126 0.000 4.139 30 S CB -1.642 61.366 63.200 -0.319 0.000 0.908 30 S HN 1.863 nan 8.310 nan 0.000 0.461 31 S N 0.019 115.411 115.700 -0.513 0.000 2.701 31 S HA 0.326 4.798 4.470 0.003 0.000 0.242 31 S C 0.120 174.444 174.600 -0.460 0.000 1.025 31 S CA -0.408 57.600 58.200 -0.320 0.000 1.016 31 S CB -0.067 62.970 63.200 -0.272 0.000 0.977 31 S HN 0.565 nan 8.310 nan 0.000 0.546 32 Y N 2.129 122.229 120.300 -0.333 0.000 3.028 32 Y HA 0.522 5.074 4.550 0.003 0.000 0.381 32 Y C 0.105 175.287 175.900 -1.196 0.000 1.139 32 Y CA -0.598 56.968 58.100 -0.890 0.000 2.013 32 Y CB -0.426 37.504 38.460 -0.884 0.000 2.146 32 Y HN 0.317 nan 8.280 nan 0.000 0.412 33 L N 1.173 122.050 121.223 -0.577 0.000 2.365 33 L HA 0.916 5.258 4.340 0.003 0.000 0.273 33 L C -0.722 176.065 176.870 -0.137 0.000 1.000 33 L CA -0.622 53.898 54.840 -0.534 0.000 0.819 33 L CB 1.442 42.883 42.059 -1.029 0.000 1.284 33 L HN 0.209 nan 8.230 nan 0.000 0.418 34 A N 3.478 126.260 122.820 -0.064 0.000 2.401 34 A HA 0.750 5.072 4.320 0.003 0.000 0.310 34 A C -2.141 175.413 177.584 -0.051 0.000 1.075 34 A CA -0.448 51.647 52.037 0.097 0.000 0.746 34 A CB 0.890 20.071 19.000 0.303 0.000 1.277 34 A HN 0.728 nan 8.150 nan 0.000 0.425 35 W N 0.274 121.568 121.300 -0.010 0.000 2.573 35 W HA 0.658 5.320 4.660 0.003 0.000 0.326 35 W C -1.114 175.318 176.519 -0.145 0.000 1.049 35 W CA 0.097 57.474 57.345 0.054 0.000 1.220 35 W CB 1.476 30.977 29.460 0.068 0.000 1.373 35 W HN 0.601 nan 8.180 nan 0.000 0.507 36 Y N 1.458 122.050 120.300 0.487 0.000 2.446 36 Y HA 0.314 4.866 4.550 0.003 0.000 0.345 36 Y C 0.102 176.158 175.900 0.261 0.000 0.984 36 Y CA -1.234 57.062 58.100 0.327 0.000 1.058 36 Y CB 2.050 40.689 38.460 0.300 0.000 1.220 36 Y HN 0.313 nan 8.280 nan 0.000 0.455 37 Q N 3.113 123.024 119.800 0.185 0.000 2.256 37 Q HA 0.416 4.758 4.340 0.003 0.000 0.257 37 Q C -1.438 174.544 176.000 -0.031 0.000 0.936 37 Q CA -0.819 54.905 55.803 -0.131 0.000 0.903 37 Q CB 1.705 30.298 28.738 -0.242 0.000 1.263 37 Q HN 0.791 nan 8.270 nan 0.000 0.440 38 Q N 3.360 123.100 119.800 -0.100 0.000 2.274 38 Q HA 0.352 4.694 4.340 0.003 0.000 0.268 38 Q C -1.545 174.432 176.000 -0.037 0.000 1.015 38 Q CA -0.570 55.233 55.803 -0.001 0.000 0.775 38 Q CB 1.586 30.400 28.738 0.125 0.000 1.256 38 Q HN 0.556 nan 8.270 nan 0.000 0.442 39 K N 3.787 124.178 120.400 -0.015 0.000 2.118 39 K HA 0.464 4.786 4.320 0.003 0.000 0.267 39 K C -2.473 174.135 176.600 0.015 0.000 0.991 39 K CA -1.920 54.368 56.287 0.002 0.000 0.916 39 K CB 0.978 33.484 32.500 0.011 0.000 1.041 39 K HN 0.417 nan 8.250 nan 0.000 0.455 40 P HA -0.059 nan 4.420 nan 0.000 0.265 40 P C 0.476 177.784 177.300 0.013 0.000 1.193 40 P CA 0.789 63.902 63.100 0.022 0.000 0.765 40 P CB 0.408 32.124 31.700 0.028 0.000 0.823 41 G N 1.347 110.151 108.800 0.008 0.000 2.168 41 G HA2 -0.248 3.714 3.960 0.003 0.000 0.263 41 G HA3 -0.248 3.714 3.960 0.003 0.000 0.263 41 G C -0.034 174.863 174.900 -0.005 0.000 0.977 41 G CA -0.119 44.981 45.100 0.000 0.000 0.659 41 G HN 0.602 nan 8.290 nan 0.000 0.533 42 Q N -0.562 119.235 119.800 -0.004 0.000 2.399 42 Q HA 0.725 5.067 4.340 0.003 0.000 0.276 42 Q C 0.168 176.158 176.000 -0.017 0.000 1.098 42 Q CA -0.368 55.431 55.803 -0.007 0.000 0.827 42 Q CB 2.140 30.878 28.738 0.002 0.000 1.386 42 Q HN 0.664 nan 8.270 nan 0.000 0.443 43 A N 1.890 124.696 122.820 -0.022 0.000 2.351 43 A HA 0.490 4.812 4.320 0.003 0.000 0.257 43 A C -2.209 175.365 177.584 -0.016 0.000 1.087 43 A CA -1.088 50.925 52.037 -0.040 0.000 0.798 43 A CB -0.482 18.492 19.000 -0.042 0.000 1.033 43 A HN 0.388 nan 8.150 nan 0.000 0.488 44 P HA 0.092 nan 4.420 nan 0.000 0.262 44 P C -0.411 176.986 177.300 0.163 0.000 1.182 44 P CA 0.285 63.413 63.100 0.046 0.000 0.761 44 P CB 0.313 31.939 31.700 -0.123 0.000 0.795 45 R N 3.215 123.841 120.500 0.209 0.000 2.338 45 R HA 0.350 4.692 4.340 0.003 0.000 0.317 45 R C -0.512 175.905 176.300 0.195 0.000 0.968 45 R CA -1.124 55.077 56.100 0.167 0.000 0.849 45 R CB 0.613 30.944 30.300 0.051 0.000 1.128 45 R HN 0.373 nan 8.270 nan 0.000 0.448 46 L N 5.225 126.511 121.223 0.105 0.000 2.453 46 L HA 0.085 4.427 4.340 0.003 0.000 0.272 46 L C 0.136 176.923 176.870 -0.139 0.000 1.182 46 L CA 0.729 55.435 54.840 -0.223 0.000 0.858 46 L CB 0.710 42.683 42.059 -0.142 0.000 1.120 46 L HN 0.782 nan 8.230 nan 0.000 0.474 47 L N 4.561 125.689 121.223 -0.160 0.000 2.519 47 L HA 0.348 4.690 4.340 0.003 0.000 0.194 47 L C -0.186 176.685 176.870 0.002 0.000 1.072 47 L CA -0.020 54.754 54.840 -0.110 0.000 0.845 47 L CB 0.088 42.049 42.059 -0.163 0.000 1.138 47 L HN 0.434 nan 8.230 nan 0.000 0.487 48 I N -0.262 120.351 120.570 0.071 0.000 2.498 48 I HA 0.273 4.446 4.170 0.003 0.000 0.290 48 I C -0.913 175.324 176.117 0.200 0.000 1.032 48 I CA -0.623 60.759 61.300 0.136 0.000 1.073 48 I CB 1.822 39.948 38.000 0.210 0.000 1.251 48 I HN -0.022 nan 8.210 nan 0.000 0.426 49 Y N 1.514 121.859 120.300 0.076 0.000 2.549 49 Y HA 0.689 5.241 4.550 0.003 0.000 0.339 49 Y C 0.068 176.058 175.900 0.151 0.000 1.053 49 Y CA -2.009 56.160 58.100 0.115 0.000 1.105 49 Y CB 0.666 39.167 38.460 0.069 0.000 1.258 49 Y HN 0.618 nan 8.280 nan 0.000 0.478 50 D N 1.474 122.040 120.400 0.276 0.000 2.708 50 D HA -0.156 4.486 4.640 0.003 0.000 0.236 50 D C 0.986 177.292 176.300 0.011 0.000 1.146 50 D CA 1.980 56.053 54.000 0.122 0.000 0.662 50 D CB -1.106 39.746 40.800 0.086 0.000 1.059 50 D HN 1.355 nan 8.370 nan 0.000 0.428 51 A N -1.367 121.483 122.820 0.051 0.000 2.070 51 A HA -0.364 3.958 4.320 0.003 0.000 0.231 51 A C 1.687 179.359 177.584 0.146 0.000 0.501 51 A CA 2.646 54.764 52.037 0.136 0.000 1.119 51 A CB -1.776 17.351 19.000 0.210 0.000 1.430 51 A HN 1.338 nan 8.150 nan 0.000 0.706 52 S N -1.141 114.574 115.700 0.025 0.000 2.960 52 S HA 0.348 4.820 4.470 0.003 0.000 0.256 52 S C -0.249 174.287 174.600 -0.107 0.000 1.017 52 S CA 0.129 58.323 58.200 -0.010 0.000 1.144 52 S CB -0.052 63.149 63.200 0.002 0.000 1.109 52 S HN 0.633 nan 8.310 nan 0.000 0.638 53 N N 2.670 121.212 118.700 -0.262 0.000 2.421 53 N HA 0.332 5.074 4.740 0.003 0.000 0.285 53 N C -0.780 174.524 175.510 -0.343 0.000 1.027 53 N CA -0.338 52.435 53.050 -0.460 0.000 0.918 53 N CB 1.865 39.715 38.487 -1.062 0.000 1.152 53 N HN 0.404 nan 8.380 nan 0.000 0.485 54 R N 1.272 121.711 120.500 -0.103 0.000 2.312 54 R HA 0.557 4.899 4.340 0.003 0.000 0.311 54 R C -0.369 176.040 176.300 0.182 0.000 1.004 54 R CA -0.538 55.591 56.100 0.049 0.000 0.902 54 R CB 0.761 31.090 30.300 0.049 0.000 1.073 54 R HN 0.598 nan 8.270 nan 0.000 0.457 55 A N 2.648 125.595 122.820 0.211 0.000 2.386 55 A HA 0.209 4.531 4.320 0.003 0.000 0.248 55 A C 0.074 177.723 177.584 0.109 0.000 1.082 55 A CA -0.126 52.029 52.037 0.195 0.000 0.789 55 A CB 0.387 19.451 19.000 0.107 0.000 1.025 55 A HN 0.862 nan 8.150 nan 0.000 0.490 56 T N -0.714 113.890 114.554 0.083 0.000 2.901 56 T HA 0.467 4.819 4.350 0.003 0.000 0.301 56 T C 1.110 175.837 174.700 0.044 0.000 1.012 56 T CA 0.526 62.662 62.100 0.061 0.000 1.135 56 T CB 0.816 69.712 68.868 0.046 0.000 0.936 56 T HN 2.441 nan 8.240 nan 0.000 0.539 57 G N 2.520 111.348 108.800 0.047 0.000 2.176 57 G HA2 -0.162 3.800 3.960 0.003 0.000 0.232 57 G HA3 -0.162 3.800 3.960 0.003 0.000 0.232 57 G C -0.008 174.924 174.900 0.054 0.000 0.986 57 G CA -0.114 45.013 45.100 0.044 0.000 0.643 57 G HN 0.787 nan 8.290 nan 0.000 0.522 58 I N 1.851 122.458 120.570 0.062 0.000 2.336 58 I HA 0.381 4.553 4.170 0.003 0.000 0.292 58 I C -1.684 174.531 176.117 0.162 0.000 0.991 58 I CA -3.137 58.209 61.300 0.078 0.000 1.227 58 I CB 0.579 38.589 38.000 0.017 0.000 1.366 58 I HN -0.151 nan 8.210 nan 0.000 0.466 59 P HA 0.109 nan 4.420 nan 0.000 0.269 59 P C 0.494 177.916 177.300 0.203 0.000 1.217 59 P CA -0.172 63.060 63.100 0.220 0.000 0.783 59 P CB 0.774 32.614 31.700 0.232 0.000 0.898 60 A N 2.355 125.224 122.820 0.081 0.000 2.169 60 A HA -0.106 4.216 4.320 0.003 0.000 0.212 60 A C 1.877 179.446 177.584 -0.024 0.000 1.153 60 A CA 0.678 52.740 52.037 0.041 0.000 0.756 60 A CB -0.820 18.188 19.000 0.014 0.000 0.813 60 A HN 0.655 nan 8.150 nan 0.000 0.471 61 R N -1.282 119.148 120.500 -0.118 0.000 2.293 61 R HA 0.004 4.346 4.340 0.003 0.000 0.219 61 R C -0.624 175.434 176.300 -0.404 0.000 1.091 61 R CA 0.527 56.456 56.100 -0.285 0.000 1.004 61 R CB -0.521 29.543 30.300 -0.394 0.000 0.865 61 R HN 0.349 nan 8.270 nan 0.000 0.469 62 F N 1.636 121.543 119.950 -0.072 0.000 2.408 62 F HA 0.355 4.884 4.527 0.003 0.000 0.344 62 F C 0.331 176.071 175.800 -0.100 0.000 1.112 62 F CA -0.538 57.400 58.000 -0.104 0.000 1.096 62 F CB 1.792 40.751 39.000 -0.068 0.000 1.129 62 F HN 0.084 nan 8.300 nan 0.000 0.486 63 S N 1.802 117.520 115.700 0.030 0.000 2.550 63 S HA 0.893 5.366 4.470 0.003 0.000 0.270 63 S C -0.905 173.644 174.600 -0.085 0.000 1.145 63 S CA -0.759 57.430 58.200 -0.018 0.000 0.852 63 S CB 1.734 64.917 63.200 -0.027 0.000 1.119 63 S HN 0.970 nan 8.310 nan 0.000 0.465 64 G N 0.518 109.292 108.800 -0.044 0.000 2.591 64 G HA2 0.733 4.695 3.960 0.003 0.000 0.306 64 G HA3 0.733 4.695 3.960 0.003 0.000 0.306 64 G C -0.637 174.307 174.900 0.074 0.000 1.334 64 G CA -0.277 44.816 45.100 -0.011 0.000 0.981 64 G HN 1.608 nan 8.290 nan 0.000 0.491 65 S N -0.062 115.716 115.700 0.130 0.000 2.720 65 S HA 0.963 5.435 4.470 0.003 0.000 0.287 65 S C 0.090 174.796 174.600 0.178 0.000 1.168 65 S CA 0.232 58.502 58.200 0.116 0.000 0.832 65 S CB 1.651 64.873 63.200 0.037 0.000 1.166 65 S HN 2.688 nan 8.310 nan 0.000 0.493 66 G N 0.006 108.831 108.800 0.042 0.000 2.612 66 G HA2 0.433 4.395 3.960 0.003 0.000 0.686 66 G HA3 0.433 4.395 3.960 0.003 0.000 0.686 66 G C -0.472 174.260 174.900 -0.280 0.000 1.274 66 G CA 0.017 45.020 45.100 -0.163 0.000 0.849 66 G HN 2.413 nan 8.290 nan 0.000 0.595 67 S N -1.069 114.252 115.700 -0.633 0.000 2.567 67 S HA 0.954 5.426 4.470 0.003 0.000 0.270 67 S C 1.070 175.351 174.600 -0.532 0.000 1.152 67 S CA 0.702 58.619 58.200 -0.471 0.000 0.835 67 S CB 1.349 64.455 63.200 -0.158 0.000 1.115 67 S HN 3.113 nan 8.310 nan 0.000 0.459 68 G N 1.577 110.259 108.800 -0.196 0.000 4.886 68 G HA2 -0.349 3.613 3.960 0.003 0.000 0.305 68 G HA3 -0.349 3.613 3.960 0.003 0.000 0.305 68 G C 0.906 175.794 174.900 -0.020 0.000 1.483 68 G CA 1.486 46.531 45.100 -0.092 0.000 1.029 68 G HN 2.235 nan 8.290 nan 0.000 0.746 69 T N -3.021 111.442 114.554 -0.152 0.000 2.969 69 T HA 0.432 4.784 4.350 0.003 0.000 0.258 69 T C 0.072 174.726 174.700 -0.077 0.000 0.962 69 T CA 1.112 63.206 62.100 -0.009 0.000 0.903 69 T CB 0.976 69.844 68.868 -0.001 0.000 1.177 69 T HN 0.498 nan 8.240 nan 0.000 0.511 70 D N 0.539 120.714 120.400 -0.375 0.000 2.308 70 D HA 0.646 5.288 4.640 0.003 0.000 0.242 70 D C -1.415 174.544 176.300 -0.568 0.000 1.059 70 D CA -0.643 53.191 54.000 -0.276 0.000 0.830 70 D CB 1.038 41.744 40.800 -0.158 0.000 1.161 70 D HN 0.184 nan 8.370 nan 0.000 0.494 71 F N 0.423 120.428 119.950 0.092 0.000 2.603 71 F HA 0.565 5.094 4.527 0.003 0.000 0.317 71 F C 0.420 176.378 175.800 0.264 0.000 1.066 71 F CA -0.618 57.486 58.000 0.174 0.000 0.941 71 F CB 2.526 41.636 39.000 0.183 0.000 1.291 71 F HN -0.043 nan 8.300 nan 0.000 0.472 72 T N 2.444 117.288 114.554 0.483 0.000 2.993 72 T HA 0.481 4.834 4.350 0.003 0.000 0.312 72 T C -1.872 172.839 174.700 0.019 0.000 1.115 72 T CA -0.453 61.800 62.100 0.255 0.000 1.027 72 T CB 1.802 70.722 68.868 0.088 0.000 1.116 72 T HN 0.438 nan 8.240 nan 0.000 0.464 73 L N 3.268 124.228 121.223 -0.440 0.000 2.296 73 L HA 0.715 5.057 4.340 0.003 0.000 0.286 73 L C -0.398 176.195 176.870 -0.463 0.000 1.023 73 L CA 0.185 54.518 54.840 -0.845 0.000 0.812 73 L CB 1.404 42.365 42.059 -1.830 0.000 1.223 73 L HN 0.625 nan 8.230 nan 0.000 0.421 74 T N 6.656 121.019 114.554 -0.318 0.000 2.779 74 T HA 0.573 4.925 4.350 0.003 0.000 0.280 74 T C -0.103 174.457 174.700 -0.233 0.000 0.987 74 T CA -0.062 61.900 62.100 -0.230 0.000 0.966 74 T CB 0.642 69.419 68.868 -0.151 0.000 0.933 74 T HN 0.422 nan 8.240 nan 0.000 0.442 75 I N 3.194 123.600 120.570 -0.274 0.000 2.359 75 I HA 0.176 4.348 4.170 0.003 0.000 0.284 75 I C 1.585 177.537 176.117 -0.274 0.000 1.018 75 I CA -0.508 60.585 61.300 -0.345 0.000 1.173 75 I CB 1.572 39.319 38.000 -0.421 0.000 1.326 75 I HN 0.741 nan 8.210 nan 0.000 0.462 76 S N 2.973 118.523 115.700 -0.250 0.000 2.402 76 S HA -0.054 4.418 4.470 0.003 0.000 0.229 76 S C 0.898 175.404 174.600 -0.157 0.000 1.021 76 S CA 0.413 58.508 58.200 -0.173 0.000 0.974 76 S CB 0.102 63.217 63.200 -0.142 0.000 0.800 76 S HN 0.568 nan 8.310 nan 0.000 0.484 77 S N 0.044 115.630 115.700 -0.190 0.000 2.750 77 S HA 0.480 4.952 4.470 0.003 0.000 0.276 77 S C -0.989 173.503 174.600 -0.179 0.000 1.165 77 S CA -0.771 57.340 58.200 -0.148 0.000 1.047 77 S CB 0.602 63.739 63.200 -0.106 0.000 1.056 77 S HN 0.430 nan 8.310 nan 0.000 0.481 78 L N 4.907 126.032 121.223 -0.165 0.000 2.485 78 L HA 0.290 4.632 4.340 0.003 0.000 0.279 78 L C 0.655 177.476 176.870 -0.082 0.000 1.124 78 L CA -0.092 54.627 54.840 -0.200 0.000 0.888 78 L CB 0.321 42.213 42.059 -0.278 0.000 1.217 78 L HN 0.628 nan 8.230 nan 0.000 0.464 79 E N 5.326 125.479 120.200 -0.079 0.000 2.374 79 E HA 0.090 4.442 4.350 0.003 0.000 0.260 79 E C -1.573 175.115 176.600 0.146 0.000 1.101 79 E CA -1.738 54.677 56.400 0.025 0.000 0.907 79 E CB 0.672 30.377 29.700 0.008 0.000 1.014 79 E HN 0.332 nan 8.360 nan 0.000 0.427 80 P HA -0.163 nan 4.420 nan 0.000 0.221 80 P C 0.901 178.391 177.300 0.317 0.000 1.145 80 P CA 1.215 64.485 63.100 0.283 0.000 0.795 80 P CB 0.267 32.042 31.700 0.125 0.000 0.775 81 E N -1.064 119.263 120.200 0.213 0.000 2.479 81 E HA -0.048 4.304 4.350 0.003 0.000 0.193 81 E C 0.412 177.140 176.600 0.213 0.000 1.049 81 E CA 0.530 57.044 56.400 0.190 0.000 0.870 81 E CB -0.618 29.160 29.700 0.131 0.000 0.944 81 E HN 0.236 nan 8.360 nan 0.000 0.492 82 D N 0.640 121.162 120.400 0.204 0.000 2.355 82 D HA 0.010 4.652 4.640 0.003 0.000 0.218 82 D C -0.291 176.111 176.300 0.169 0.000 1.004 82 D CA 0.175 54.302 54.000 0.211 0.000 0.880 82 D CB -0.307 40.546 40.800 0.088 0.000 0.911 82 D HN 0.149 nan 8.370 nan 0.000 0.528 83 F N 1.332 121.385 119.950 0.172 0.000 2.494 83 F HA 0.370 4.899 4.527 0.004 0.000 0.351 83 F C 0.934 176.802 175.800 0.113 0.000 1.205 83 F CA -0.199 57.893 58.000 0.153 0.000 1.125 83 F CB 0.329 39.382 39.000 0.088 0.000 1.268 83 F HN -0.144 nan 8.300 nan 0.000 0.593 84 A N 1.849 124.810 122.820 0.235 0.000 2.573 84 A HA 0.748 5.070 4.320 0.003 0.000 0.310 84 A C -1.543 176.019 177.584 -0.036 0.000 1.142 84 A CA -0.757 51.305 52.037 0.042 0.000 0.620 84 A CB 0.501 19.437 19.000 -0.106 0.000 1.382 84 A HN 0.111 nan 8.150 nan 0.000 0.545 85 V N 0.310 120.121 119.914 -0.172 0.000 2.539 85 V HA 0.538 4.660 4.120 0.003 0.000 0.292 85 V C -1.276 174.578 176.094 -0.400 0.000 1.045 85 V CA -0.007 62.181 62.300 -0.186 0.000 0.945 85 V CB 0.896 32.619 31.823 -0.165 0.000 0.993 85 V HN 0.635 nan 8.190 nan 0.000 0.464 86 Y N 3.315 123.537 120.300 -0.131 0.000 2.361 86 Y HA 0.607 5.159 4.550 0.003 0.000 0.337 86 Y C -0.634 175.269 175.900 0.005 0.000 0.965 86 Y CA -0.640 57.494 58.100 0.057 0.000 1.091 86 Y CB 1.634 40.196 38.460 0.170 0.000 1.182 86 Y HN 0.524 nan 8.280 nan 0.000 0.450 87 Y N 2.107 122.694 120.300 0.477 0.000 2.393 87 Y HA 0.527 5.079 4.550 0.003 0.000 0.341 87 Y C 0.459 176.530 175.900 0.286 0.000 0.988 87 Y CA -1.233 57.089 58.100 0.370 0.000 1.078 87 Y CB 1.222 39.871 38.460 0.315 0.000 1.203 87 Y HN 0.755 nan 8.280 nan 0.000 0.453 88 c N 0.982 119.633 118.600 0.085 0.000 2.347 88 c HA 0.816 5.388 4.570 0.003 0.000 0.366 88 c C -0.448 173.682 174.090 0.067 0.000 1.241 88 c CA -0.560 55.562 56.329 -0.345 0.000 2.360 88 c CB 0.679 42.610 42.510 -0.965 0.000 2.290 88 c HN 1.000 nan 8.230 nan 0.000 0.587 89 H N 0.624 119.557 119.070 -0.228 0.000 3.188 89 H HA 0.464 5.022 4.556 0.003 0.000 0.325 89 H C -1.060 174.110 175.328 -0.264 0.000 1.033 89 H CA 0.000 55.861 56.048 -0.312 0.000 1.443 89 H CB 0.706 30.285 29.762 -0.305 0.000 1.968 89 H HN 0.926 nan 8.280 nan 0.000 0.449 90 Q N 3.678 123.098 119.800 -0.634 0.000 2.243 90 Q HA 0.311 4.653 4.340 0.003 0.000 0.252 90 Q C -0.949 174.646 176.000 -0.675 0.000 0.909 90 Q CA -0.518 54.916 55.803 -0.615 0.000 0.922 90 Q CB 0.971 29.489 28.738 -0.366 0.000 1.215 90 Q HN 0.725 nan 8.270 nan 0.000 0.427 91 Y N 0.600 120.596 120.300 -0.505 0.000 2.706 91 Y HA 0.586 5.138 4.550 0.003 0.000 0.255 91 Y C 1.183 176.970 175.900 -0.188 0.000 1.163 91 Y CA -0.643 57.265 58.100 -0.319 0.000 1.174 91 Y CB 0.087 38.406 38.460 -0.235 0.000 1.200 91 Y HN 0.671 nan 8.280 nan 0.000 0.544 92 G N 0.503 109.148 108.800 -0.258 0.000 2.408 92 G HA2 0.065 4.027 3.960 0.003 0.000 0.217 92 G HA3 0.065 4.027 3.960 0.003 0.000 0.217 92 G C 0.273 175.085 174.900 -0.146 0.000 1.150 92 G CA 0.787 45.773 45.100 -0.191 0.000 0.776 92 G HN 0.320 nan 8.290 nan 0.000 0.542 93 S N -1.892 113.751 115.700 -0.096 0.000 2.546 93 S HA 0.507 4.979 4.470 0.003 0.000 0.274 93 S C -0.738 173.837 174.600 -0.042 0.000 1.121 93 S CA -0.508 57.654 58.200 -0.062 0.000 0.887 93 S CB 1.996 65.171 63.200 -0.043 0.000 1.094 93 S HN 0.126 nan 8.310 nan 0.000 0.474 94 T N 3.797 118.334 114.554 -0.029 0.000 2.832 94 T HA 0.529 4.881 4.350 0.003 0.000 0.296 94 T C -2.426 172.268 174.700 -0.010 0.000 0.968 94 T CA -1.264 60.827 62.100 -0.015 0.000 1.107 94 T CB -0.073 68.789 68.868 -0.011 0.000 0.916 94 T HN 0.289 nan 8.240 nan 0.000 0.517 95 P HA 0.378 nan 4.420 nan 0.000 0.285 95 P C -0.393 176.907 177.300 0.000 0.000 1.259 95 P CA -0.643 62.459 63.100 0.004 0.000 0.794 95 P CB 0.457 32.164 31.700 0.012 0.000 0.940 96 L N 1.876 123.106 121.223 0.011 0.000 2.467 96 L HA 0.444 4.787 4.340 0.003 0.000 0.270 96 L C 1.003 177.878 176.870 0.008 0.000 1.205 96 L CA 0.089 54.935 54.840 0.010 0.000 0.828 96 L CB -0.137 41.980 42.059 0.097 0.000 1.101 96 L HN 0.578 nan 8.230 nan 0.000 0.479 97 T N -1.913 112.611 114.554 -0.050 0.000 2.821 97 T HA 0.670 5.022 4.350 0.003 0.000 0.306 97 T C -0.894 173.728 174.700 -0.129 0.000 1.313 97 T CA -0.777 61.315 62.100 -0.014 0.000 1.012 97 T CB 1.527 70.407 68.868 0.021 0.000 1.298 97 T HN 0.213 nan 8.240 nan 0.000 0.502 98 F N -0.114 119.885 119.950 0.082 0.000 2.579 98 F HA 0.751 5.280 4.527 0.004 0.000 0.324 98 F C 1.249 177.094 175.800 0.076 0.000 1.058 98 F CA -0.481 57.564 58.000 0.076 0.000 0.944 98 F CB 1.794 40.758 39.000 -0.061 0.000 1.245 98 F HN 1.060 nan 8.300 nan 0.000 0.477 99 G N -0.068 108.921 108.800 0.315 0.000 2.611 99 G HA2 0.373 4.335 3.960 0.003 0.000 0.273 99 G HA3 0.373 4.335 3.960 0.003 0.000 0.273 99 G C 0.918 176.022 174.900 0.339 0.000 1.305 99 G CA -0.136 45.114 45.100 0.249 0.000 1.010 99 G HN 0.917 nan 8.290 nan 0.000 0.509 100 G N -1.786 107.168 108.800 0.256 0.000 2.683 100 G HA2 0.493 4.455 3.960 0.003 0.000 0.213 100 G HA3 0.493 4.455 3.960 0.003 0.000 0.213 100 G C 0.873 175.924 174.900 0.251 0.000 1.142 100 G CA 0.888 46.138 45.100 0.249 0.000 0.793 100 G HN 1.980 nan 8.290 nan 0.000 0.534 101 G N -1.476 107.410 108.800 0.143 0.000 2.911 101 G HA2 0.167 4.130 3.960 0.003 0.000 0.686 101 G HA3 0.167 4.130 3.960 0.003 0.000 0.686 101 G C -0.657 174.223 174.900 -0.033 0.000 1.136 101 G CA -0.381 44.605 45.100 -0.190 0.000 0.764 101 G HN 0.492 nan 8.290 nan 0.000 0.626 102 T N 2.354 116.911 114.554 0.004 0.000 2.809 102 T HA 0.529 4.881 4.350 0.003 0.000 0.284 102 T C 0.226 175.003 174.700 0.129 0.000 0.992 102 T CA -0.558 61.601 62.100 0.098 0.000 0.957 102 T CB 1.518 70.480 68.868 0.157 0.000 0.942 102 T HN 0.688 nan 8.240 nan 0.000 0.439 103 K N 2.722 123.193 120.400 0.118 0.000 2.253 103 K HA 0.613 4.935 4.320 0.003 0.000 0.277 103 K C -0.116 176.605 176.600 0.200 0.000 1.053 103 K CA -0.663 55.714 56.287 0.151 0.000 0.892 103 K CB 0.613 33.189 32.500 0.127 0.000 1.102 103 K HN 0.672 nan 8.250 nan 0.000 0.469 104 A N 4.897 127.873 122.820 0.259 0.000 2.410 104 A HA 0.067 4.389 4.320 0.003 0.000 0.292 104 A C -0.190 177.657 177.584 0.438 0.000 1.232 104 A CA -0.185 52.007 52.037 0.258 0.000 0.893 104 A CB 0.027 19.100 19.000 0.122 0.000 1.131 104 A HN 0.839 nan 8.150 nan 0.000 0.530 105 E N 3.200 123.640 120.200 0.400 0.000 2.191 105 E HA 0.385 4.737 4.350 0.003 0.000 0.278 105 E C -0.785 176.041 176.600 0.376 0.000 0.972 105 E CA -0.629 55.996 56.400 0.376 0.000 0.804 105 E CB 0.769 30.658 29.700 0.314 0.000 1.110 105 E HN 0.607 nan 8.360 nan 0.000 0.394 106 I N 3.863 124.439 120.570 0.011 0.000 2.668 106 I HA -0.025 4.147 4.170 0.003 0.000 0.285 106 I C 0.824 176.899 176.117 -0.070 0.000 1.168 106 I CA 0.465 61.569 61.300 -0.327 0.000 1.424 106 I CB 0.260 37.857 38.000 -0.671 0.000 1.377 106 I HN 0.322 nan 8.210 nan 0.000 0.560 107 K N 6.671 127.076 120.400 0.007 0.000 2.185 107 K HA 0.528 4.850 4.320 0.003 0.000 0.271 107 K C -0.316 176.174 176.600 -0.182 0.000 1.013 107 K CA -0.448 55.864 56.287 0.042 0.000 0.943 107 K CB 0.809 33.383 32.500 0.123 0.000 0.998 107 K HN 0.559 nan 8.250 nan 0.000 0.468 108 R N 0.797 121.144 120.500 -0.255 0.000 2.712 108 R HA 0.166 4.508 4.340 0.003 0.000 0.272 108 R C -1.173 175.065 176.300 -0.103 0.000 1.032 108 R CA -0.593 55.272 56.100 -0.391 0.000 0.874 108 R CB 1.420 31.130 30.300 -0.983 0.000 1.256 108 R HN 0.928 nan 8.270 nan 0.000 0.468 109 T N -0.658 113.869 114.554 -0.045 0.000 2.898 109 T HA 0.243 4.595 4.350 0.003 0.000 0.301 109 T C 0.559 175.379 174.700 0.200 0.000 1.049 109 T CA -0.663 61.485 62.100 0.080 0.000 1.095 109 T CB 0.915 69.809 68.868 0.043 0.000 0.976 109 T HN 0.202 nan 8.240 nan 0.000 0.539 110 V N 1.839 121.893 119.914 0.234 0.000 2.655 110 V HA 0.479 4.601 4.120 0.003 0.000 0.300 110 V C 0.705 176.938 176.094 0.232 0.000 1.044 110 V CA 0.102 62.575 62.300 0.288 0.000 1.095 110 V CB 0.072 32.017 31.823 0.204 0.000 0.952 110 V HN 1.273 nan 8.190 nan 0.000 0.485 111 A N 4.310 127.299 122.820 0.281 0.000 2.427 111 A HA 0.832 5.154 4.320 0.003 0.000 0.298 111 A C -0.139 177.529 177.584 0.139 0.000 1.036 111 A CA -0.235 51.912 52.037 0.183 0.000 0.701 111 A CB 1.399 20.490 19.000 0.152 0.000 1.250 111 A HN 1.333 nan 8.150 nan 0.000 0.412 112 A N 3.481 126.344 122.820 0.072 0.000 2.425 112 A HA 0.661 4.983 4.320 0.003 0.000 0.249 112 A C -2.388 175.161 177.584 -0.057 0.000 1.084 112 A CA -1.045 50.974 52.037 -0.029 0.000 0.781 112 A CB -0.543 18.459 19.000 0.003 0.000 1.019 112 A HN 0.544 nan 8.150 nan 0.000 0.490 113 P HA 0.245 nan 4.420 nan 0.000 0.272 113 P C -0.520 176.738 177.300 -0.069 0.000 1.223 113 P CA -0.103 62.959 63.100 -0.065 0.000 0.784 113 P CB 0.791 32.324 31.700 -0.279 0.000 0.923 114 S N 0.569 116.262 115.700 -0.011 0.000 2.508 114 S HA 0.442 4.914 4.470 0.003 0.000 0.284 114 S C -0.186 174.271 174.600 -0.238 0.000 1.192 114 S CA -0.632 57.485 58.200 -0.139 0.000 1.070 114 S CB 0.700 63.868 63.200 -0.052 0.000 1.004 114 S HN 0.149 nan 8.310 nan 0.000 0.493 115 V N 3.951 123.578 119.914 -0.478 0.000 2.417 115 V HA 0.600 4.722 4.120 0.003 0.000 0.291 115 V C -1.016 174.693 176.094 -0.641 0.000 1.024 115 V CA -0.611 61.461 62.300 -0.381 0.000 0.861 115 V CB 0.577 32.251 31.823 -0.248 0.000 0.985 115 V HN 0.780 nan 8.190 nan 0.000 0.436 116 F N 4.154 124.074 119.950 -0.050 0.000 2.563 116 F HA 0.692 5.220 4.527 0.003 0.000 0.316 116 F C -0.216 175.482 175.800 -0.169 0.000 1.076 116 F CA -0.720 57.190 58.000 -0.149 0.000 0.921 116 F CB 2.024 40.908 39.000 -0.192 0.000 1.209 116 F HN 0.319 nan 8.300 nan 0.000 0.462 117 I N 2.331 122.845 120.570 -0.093 0.000 2.569 117 I HA 0.587 4.759 4.170 0.003 0.000 0.296 117 I C -1.754 174.202 176.117 -0.268 0.000 1.028 117 I CA -0.724 60.578 61.300 0.003 0.000 1.082 117 I CB 1.518 39.628 38.000 0.184 0.000 1.264 117 I HN 0.468 nan 8.210 nan 0.000 0.429 118 F N 6.987 127.052 119.950 0.192 0.000 2.518 118 F HA 0.548 5.077 4.527 0.003 0.000 0.323 118 F C -2.302 173.426 175.800 -0.120 0.000 1.129 118 F CA -2.129 55.880 58.000 0.015 0.000 0.920 118 F CB 1.397 40.407 39.000 0.016 0.000 1.160 118 F HN 0.248 nan 8.300 nan 0.000 0.440 119 P HA 0.209 nan 4.420 nan 0.000 0.274 119 P C -2.505 174.658 177.300 -0.229 0.000 1.246 119 P CA -1.198 61.543 63.100 -0.598 0.000 0.795 119 P CB -0.029 31.112 31.700 -0.932 0.000 1.006 120 P HA 0.050 nan 4.420 nan 0.000 0.272 120 P C -0.323 176.872 177.300 -0.175 0.000 1.223 120 P CA -0.056 62.902 63.100 -0.236 0.000 0.784 120 P CB 0.397 31.851 31.700 -0.411 0.000 0.923 121 S N 0.351 115.973 115.700 -0.130 0.000 2.617 121 S HA 0.117 4.589 4.470 0.003 0.000 0.269 121 S C 0.672 175.227 174.600 -0.076 0.000 1.292 121 S CA -0.228 57.919 58.200 -0.089 0.000 1.010 121 S CB 0.335 63.491 63.200 -0.073 0.000 0.944 121 S HN 0.298 nan 8.310 nan 0.000 0.536 122 D N 1.598 121.971 120.400 -0.045 0.000 2.149 122 D HA -0.023 4.620 4.640 0.003 0.000 0.198 122 D C 2.353 178.635 176.300 -0.031 0.000 0.990 122 D CA 1.983 55.968 54.000 -0.025 0.000 0.839 122 D CB -0.478 40.316 40.800 -0.009 0.000 0.948 122 D HN 0.869 nan 8.370 nan 0.000 0.460 123 E N 0.914 121.092 120.200 -0.036 0.000 2.085 123 E HA -0.303 4.049 4.350 0.003 0.000 0.194 123 E C 1.931 178.505 176.600 -0.044 0.000 0.994 123 E CA 1.592 57.971 56.400 -0.036 0.000 0.801 123 E CB -0.978 28.699 29.700 -0.037 0.000 0.743 123 E HN 0.431 nan 8.360 nan 0.000 0.453 124 Q N -0.869 118.894 119.800 -0.063 0.000 2.172 124 Q HA 0.009 4.351 4.340 0.003 0.000 0.200 124 Q C 2.474 178.430 176.000 -0.074 0.000 0.964 124 Q CA 0.781 56.539 55.803 -0.075 0.000 0.855 124 Q CB -0.121 28.555 28.738 -0.103 0.000 0.918 124 Q HN 0.618 nan 8.270 nan 0.000 0.444 125 L N 0.888 122.067 121.223 -0.074 0.000 2.012 125 L HA -0.237 4.105 4.340 0.003 0.000 0.210 125 L C 2.353 179.211 176.870 -0.019 0.000 1.073 125 L CA 1.938 56.748 54.840 -0.050 0.000 0.748 125 L CB -0.464 41.584 42.059 -0.018 0.000 0.891 125 L HN 0.256 nan 8.230 nan 0.000 0.431 126 K N -0.211 120.180 120.400 -0.015 0.000 2.442 126 K HA -0.091 4.231 4.320 0.003 0.000 0.198 126 K C 1.772 178.364 176.600 -0.013 0.000 1.042 126 K CA 1.316 57.599 56.287 -0.008 0.000 0.958 126 K CB -0.387 32.109 32.500 -0.006 0.000 0.766 126 K HN 0.279 nan 8.250 nan 0.000 0.474 127 S N -0.715 114.971 115.700 -0.023 0.000 2.470 127 S HA 0.183 4.655 4.470 0.003 0.000 0.225 127 S C 1.618 176.206 174.600 -0.020 0.000 1.006 127 S CA 0.196 58.382 58.200 -0.023 0.000 0.934 127 S CB -0.190 62.991 63.200 -0.031 0.000 0.778 127 S HN 0.658 nan 8.310 nan 0.000 0.517 128 G N -0.283 108.505 108.800 -0.020 0.000 2.192 128 G HA2 -0.102 3.860 3.960 0.003 0.000 0.193 128 G HA3 -0.102 3.860 3.960 0.003 0.000 0.193 128 G C 0.080 174.970 174.900 -0.017 0.000 0.999 128 G CA 0.100 45.193 45.100 -0.011 0.000 0.659 128 G HN 1.042 nan 8.290 nan 0.000 0.503 129 T N -0.925 113.604 114.554 -0.040 0.000 2.900 129 T HA 0.838 5.190 4.350 0.003 0.000 0.303 129 T C -0.955 173.678 174.700 -0.112 0.000 1.142 129 T CA 0.750 62.817 62.100 -0.055 0.000 1.007 129 T CB 1.665 70.506 68.868 -0.045 0.000 1.156 129 T HN 1.768 nan 8.240 nan 0.000 0.490 130 A N 2.415 125.147 122.820 -0.148 0.000 2.343 130 A HA 0.734 5.056 4.320 0.003 0.000 0.308 130 A C -0.368 177.079 177.584 -0.229 0.000 1.092 130 A CA -0.629 51.240 52.037 -0.279 0.000 0.751 130 A CB 1.560 20.235 19.000 -0.542 0.000 1.203 130 A HN 0.722 nan 8.150 nan 0.000 0.452 131 S N 0.958 116.530 115.700 -0.213 0.000 2.437 131 S HA 0.596 5.068 4.470 0.003 0.000 0.305 131 S C -0.330 174.187 174.600 -0.139 0.000 1.109 131 S CA -0.444 57.665 58.200 -0.151 0.000 1.099 131 S CB 1.259 64.398 63.200 -0.101 0.000 1.004 131 S HN 0.649 nan 8.310 nan 0.000 0.475 132 V N 3.791 123.632 119.914 -0.121 0.000 2.495 132 V HA 0.569 4.691 4.120 0.003 0.000 0.298 132 V C -0.386 175.809 176.094 0.169 0.000 1.031 132 V CA -0.726 61.585 62.300 0.018 0.000 0.871 132 V CB 1.636 33.451 31.823 -0.012 0.000 0.988 132 V HN 0.613 nan 8.190 nan 0.000 0.432 133 V N 3.543 123.701 119.914 0.406 0.000 2.495 133 V HA 0.426 4.548 4.120 0.003 0.000 0.298 133 V C -0.351 176.128 176.094 0.641 0.000 1.031 133 V CA -0.451 62.148 62.300 0.498 0.000 0.871 133 V CB 1.870 33.884 31.823 0.317 0.000 0.988 133 V HN 1.041 nan 8.190 nan 0.000 0.432 134 c N 7.105 126.043 118.600 0.564 0.000 2.319 134 c HA 0.783 5.355 4.570 0.003 0.000 0.323 134 c C -0.593 173.662 174.090 0.276 0.000 1.277 134 c CA -0.607 55.903 56.329 0.301 0.000 1.517 134 c CB 0.323 42.804 42.510 -0.048 0.000 2.206 134 c HN 0.815 nan 8.230 nan 0.000 0.486 135 L N 7.491 128.898 121.223 0.305 0.000 2.313 135 L HA 0.690 5.032 4.340 0.003 0.000 0.283 135 L C -0.981 176.055 176.870 0.276 0.000 1.013 135 L CA -0.164 54.872 54.840 0.327 0.000 0.816 135 L CB 1.305 43.631 42.059 0.445 0.000 1.236 135 L HN 0.637 nan 8.230 nan 0.000 0.419 136 L N 4.659 126.027 121.223 0.242 0.000 2.318 136 L HA 0.488 4.830 4.340 0.003 0.000 0.277 136 L C -0.544 176.567 176.870 0.403 0.000 1.008 136 L CA -0.567 54.399 54.840 0.210 0.000 0.846 136 L CB 1.113 43.174 42.059 0.004 0.000 1.220 136 L HN 0.628 nan 8.230 nan 0.000 0.423 137 N N 3.051 121.966 118.700 0.358 0.000 2.426 137 N HA 0.252 4.994 4.740 0.003 0.000 0.275 137 N C -0.229 175.455 175.510 0.291 0.000 1.019 137 N CA -0.134 53.111 53.050 0.326 0.000 0.941 137 N CB 0.585 39.287 38.487 0.358 0.000 1.123 137 N HN 0.431 nan 8.380 nan 0.000 0.486 138 N N 1.728 120.538 118.700 0.182 0.000 2.671 138 N HA -0.223 4.519 4.740 0.003 0.000 0.261 138 N C -1.448 174.142 175.510 0.134 0.000 1.053 138 N CA 0.957 54.056 53.050 0.082 0.000 0.732 138 N CB -1.558 36.973 38.487 0.074 0.000 0.887 138 N HN 0.492 nan 8.380 nan 0.000 0.546 139 F N -1.643 118.356 119.950 0.082 0.000 2.575 139 F HA 0.847 5.375 4.527 0.003 0.000 0.330 139 F C -0.382 175.571 175.800 0.256 0.000 1.056 139 F CA -1.380 56.645 58.000 0.041 0.000 0.964 139 F CB 1.406 40.285 39.000 -0.202 0.000 1.258 139 F HN 0.028 nan 8.300 nan 0.000 0.484 140 Y N 1.917 122.424 120.300 0.345 0.000 2.480 140 Y HA 0.524 5.076 4.550 0.003 0.000 0.329 140 Y C -2.936 173.259 175.900 0.492 0.000 1.127 140 Y CA -2.202 56.121 58.100 0.372 0.000 1.037 140 Y CB 2.453 41.015 38.460 0.170 0.000 1.320 140 Y HN 0.519 nan 8.280 nan 0.000 0.446 141 P HA 0.189 nan 4.420 nan 0.000 0.293 141 P C 0.368 177.714 177.300 0.076 0.000 1.304 141 P CA -0.184 62.528 63.100 -0.647 0.000 0.767 141 P CB 1.051 32.363 31.700 -0.647 0.000 1.247 142 R N -0.170 120.249 120.500 -0.135 0.000 2.127 142 R HA -0.100 4.242 4.340 0.003 0.000 0.238 142 R C -0.037 176.329 176.300 0.109 0.000 1.134 142 R CA 1.324 57.285 56.100 -0.232 0.000 0.975 142 R CB -0.939 29.005 30.300 -0.595 0.000 0.865 142 R HN 0.511 nan 8.270 nan 0.000 0.447 143 E N -0.044 120.169 120.200 0.022 0.000 2.324 143 E HA 0.340 4.693 4.350 0.003 0.000 0.271 143 E C -0.809 175.792 176.600 0.001 0.000 1.028 143 E CA 0.247 56.637 56.400 -0.016 0.000 0.890 143 E CB 1.126 30.775 29.700 -0.085 0.000 1.004 143 E HN 0.323 nan 8.360 nan 0.000 0.431 144 A N 3.390 126.204 122.820 -0.009 0.000 2.574 144 A HA 0.595 4.917 4.320 0.003 0.000 0.297 144 A C -1.254 176.293 177.584 -0.063 0.000 1.062 144 A CA -0.907 51.094 52.037 -0.060 0.000 0.686 144 A CB 1.538 20.425 19.000 -0.189 0.000 1.285 144 A HN 0.427 nan 8.150 nan 0.000 0.403 145 K N 1.754 122.106 120.400 -0.081 0.000 2.413 145 K HA 0.652 4.974 4.320 0.003 0.000 0.257 145 K C -1.804 174.741 176.600 -0.092 0.000 0.946 145 K CA -0.386 55.861 56.287 -0.067 0.000 0.823 145 K CB 1.706 34.170 32.500 -0.060 0.000 1.109 145 K HN 0.466 nan 8.250 nan 0.000 0.427 146 V N 4.674 124.540 119.914 -0.080 0.000 2.378 146 V HA 0.292 4.414 4.120 0.003 0.000 0.288 146 V C -0.645 175.379 176.094 -0.116 0.000 1.016 146 V CA -0.744 61.474 62.300 -0.138 0.000 0.840 146 V CB 1.410 33.150 31.823 -0.138 0.000 0.994 146 V HN 0.799 nan 8.190 nan 0.000 0.431 147 Q N 3.277 122.981 119.800 -0.159 0.000 2.322 147 Q HA 0.414 4.756 4.340 0.003 0.000 0.265 147 Q C -1.460 174.459 176.000 -0.136 0.000 0.985 147 Q CA -0.427 55.328 55.803 -0.080 0.000 0.849 147 Q CB 2.418 31.127 28.738 -0.049 0.000 1.274 147 Q HN 0.726 nan 8.270 nan 0.000 0.449 148 W N 2.544 123.851 121.300 0.011 0.000 2.361 148 W HA 0.367 5.028 4.660 0.003 0.000 0.309 148 W C -0.108 176.400 176.519 -0.019 0.000 1.122 148 W CA -0.367 56.989 57.345 0.019 0.000 1.208 148 W CB 1.119 30.608 29.460 0.049 0.000 1.246 148 W HN 0.258 nan 8.180 nan 0.000 0.490 149 K N 2.180 122.713 120.400 0.222 0.000 2.292 149 K HA 0.640 4.962 4.320 0.003 0.000 0.257 149 K C -1.274 175.309 176.600 -0.027 0.000 0.940 149 K CA -0.726 55.597 56.287 0.061 0.000 0.811 149 K CB 2.004 34.497 32.500 -0.012 0.000 1.120 149 K HN 0.161 nan 8.250 nan 0.000 0.428 150 V N 3.390 123.206 119.914 -0.164 0.000 2.447 150 V HA 0.152 4.274 4.120 0.003 0.000 0.292 150 V C -0.769 175.075 176.094 -0.416 0.000 1.021 150 V CA -0.882 61.170 62.300 -0.413 0.000 0.850 150 V CB 1.461 32.992 31.823 -0.487 0.000 1.005 150 V HN 0.873 nan 8.190 nan 0.000 0.426 151 D N 4.592 124.769 120.400 -0.371 0.000 2.701 151 D HA -0.211 4.431 4.640 0.003 0.000 0.235 151 D C 0.961 177.151 176.300 -0.183 0.000 1.155 151 D CA 1.427 55.281 54.000 -0.243 0.000 0.649 151 D CB -0.771 39.894 40.800 -0.225 0.000 1.050 151 D HN 0.853 nan 8.370 nan 0.000 0.425 152 N N -3.449 115.158 118.700 -0.155 0.000 2.980 152 N HA -0.201 4.541 4.740 0.003 0.000 0.219 152 N C 0.174 175.627 175.510 -0.095 0.000 0.883 152 N CA 1.385 54.373 53.050 -0.104 0.000 1.018 152 N CB -1.369 37.070 38.487 -0.080 0.000 1.041 152 N HN 0.591 nan 8.380 nan 0.000 0.592 153 A N 0.594 123.337 122.820 -0.127 0.000 2.301 153 A HA 0.612 4.934 4.320 0.003 0.000 0.298 153 A C 0.387 177.934 177.584 -0.061 0.000 1.185 153 A CA -0.456 51.523 52.037 -0.097 0.000 0.830 153 A CB 0.550 19.476 19.000 -0.124 0.000 1.112 153 A HN 0.292 nan 8.150 nan 0.000 0.508 154 L N 2.303 123.511 121.223 -0.025 0.000 2.410 154 L HA 0.212 4.554 4.340 0.003 0.000 0.273 154 L C 0.219 177.106 176.870 0.029 0.000 1.152 154 L CA 0.310 55.159 54.840 0.015 0.000 0.855 154 L CB 0.509 42.578 42.059 0.015 0.000 1.129 154 L HN 0.681 nan 8.230 nan 0.000 0.463 155 Q N 3.073 122.921 119.800 0.080 0.000 2.260 155 Q HA 0.472 4.814 4.340 0.003 0.000 0.242 155 Q C -0.564 175.483 176.000 0.078 0.000 0.932 155 Q CA -0.151 55.696 55.803 0.073 0.000 0.891 155 Q CB 1.617 30.410 28.738 0.092 0.000 1.222 155 Q HN 0.743 nan 8.270 nan 0.000 0.453 156 S N -1.172 114.559 115.700 0.052 0.000 2.566 156 S HA 0.536 5.008 4.470 0.003 0.000 0.273 156 S C 0.299 174.921 174.600 0.037 0.000 1.157 156 S CA 0.354 58.584 58.200 0.050 0.000 0.938 156 S CB 1.155 64.377 63.200 0.037 0.000 1.087 156 S HN 0.933 nan 8.310 nan 0.000 0.474 157 G N 3.532 112.356 108.800 0.041 0.000 2.189 157 G HA2 -0.273 3.689 3.960 0.003 0.000 0.267 157 G HA3 -0.273 3.689 3.960 0.003 0.000 0.267 157 G C 0.179 175.092 174.900 0.021 0.000 0.975 157 G CA 0.607 45.726 45.100 0.031 0.000 0.644 157 G HN 1.504 nan 8.290 nan 0.000 0.537 158 N N -0.231 118.477 118.700 0.014 0.000 2.351 158 N HA 0.359 5.101 4.740 0.003 0.000 0.254 158 N C 0.107 175.593 175.510 -0.039 0.000 1.241 158 N CA 0.578 53.621 53.050 -0.012 0.000 0.883 158 N CB 0.216 38.691 38.487 -0.021 0.000 1.202 158 N HN 0.871 nan 8.380 nan 0.000 0.512 159 S N -0.866 114.837 115.700 0.004 0.000 2.618 159 S HA 0.650 5.122 4.470 0.003 0.000 0.277 159 S C -1.059 173.585 174.600 0.072 0.000 1.138 159 S CA -0.765 57.451 58.200 0.026 0.000 0.844 159 S CB 2.362 65.618 63.200 0.093 0.000 1.127 159 S HN 0.131 nan 8.310 nan 0.000 0.474 160 Q N 0.158 120.014 119.800 0.094 0.000 2.289 160 Q HA 0.462 4.804 4.340 0.003 0.000 0.270 160 Q C -1.433 174.640 176.000 0.121 0.000 1.038 160 Q CA -0.474 55.383 55.803 0.090 0.000 0.812 160 Q CB 2.782 31.556 28.738 0.060 0.000 1.300 160 Q HN 0.728 nan 8.270 nan 0.000 0.427 161 E N 0.721 120.988 120.200 0.113 0.000 2.222 161 E HA 0.630 4.982 4.350 0.003 0.000 0.272 161 E C -1.052 175.607 176.600 0.098 0.000 0.982 161 E CA -0.520 55.952 56.400 0.120 0.000 0.842 161 E CB 2.092 31.859 29.700 0.112 0.000 1.144 161 E HN 0.321 nan 8.360 nan 0.000 0.397 162 S N 1.061 116.825 115.700 0.107 0.000 2.536 162 S HA 0.510 4.982 4.470 0.003 0.000 0.271 162 S C -1.590 173.074 174.600 0.107 0.000 1.134 162 S CA -0.646 57.609 58.200 0.092 0.000 0.897 162 S CB 1.286 64.534 63.200 0.080 0.000 1.094 162 S HN 0.206 nan 8.310 nan 0.000 0.473 163 V N 3.695 123.666 119.914 0.095 0.000 2.709 163 V HA 0.564 4.686 4.120 0.003 0.000 0.308 163 V C 0.666 176.824 176.094 0.107 0.000 1.062 163 V CA -0.728 61.636 62.300 0.108 0.000 0.901 163 V CB 1.795 33.665 31.823 0.079 0.000 1.003 163 V HN 1.042 nan 8.190 nan 0.000 0.425 164 T N 0.889 115.516 114.554 0.122 0.000 2.766 164 T HA 0.420 4.772 4.350 0.003 0.000 0.295 164 T C -0.009 174.795 174.700 0.173 0.000 1.024 164 T CA -0.233 61.934 62.100 0.112 0.000 1.018 164 T CB 1.266 70.178 68.868 0.074 0.000 1.002 164 T HN 0.672 nan 8.240 nan 0.000 0.532 165 E N -0.181 120.088 120.200 0.114 0.000 2.312 165 E HA 0.221 4.573 4.350 0.003 0.000 0.259 165 E C -0.020 176.573 176.600 -0.012 0.000 1.122 165 E CA -0.423 56.049 56.400 0.120 0.000 0.922 165 E CB 0.621 30.361 29.700 0.067 0.000 1.109 165 E HN 0.649 nan 8.360 nan 0.000 0.442 166 Q N 1.218 120.927 119.800 -0.151 0.000 2.286 166 Q HA -0.032 4.310 4.340 0.003 0.000 0.290 166 Q C -0.795 175.052 176.000 -0.255 0.000 1.049 166 Q CA 0.368 55.908 55.803 -0.439 0.000 0.923 166 Q CB 0.434 28.908 28.738 -0.440 0.000 1.183 166 Q HN 0.455 nan 8.270 nan 0.000 0.383 167 D N 0.328 120.569 120.400 -0.265 0.000 2.488 167 D HA -0.074 4.568 4.640 0.003 0.000 0.238 167 D C 0.856 177.064 176.300 -0.153 0.000 1.138 167 D CA 0.469 54.369 54.000 -0.166 0.000 0.873 167 D CB 0.792 41.503 40.800 -0.149 0.000 1.183 167 D HN 0.511 nan 8.370 nan 0.000 0.458 168 S N 3.024 118.661 115.700 -0.105 0.000 2.515 168 S HA -0.051 4.421 4.470 0.003 0.000 0.231 168 S C 1.298 175.841 174.600 -0.095 0.000 0.987 168 S CA 0.562 58.706 58.200 -0.093 0.000 0.936 168 S CB 0.075 63.239 63.200 -0.059 0.000 0.766 168 S HN 0.399 nan 8.310 nan 0.000 0.528 169 K N 0.961 121.303 120.400 -0.097 0.000 2.344 169 K HA 0.105 4.427 4.320 0.003 0.000 0.200 169 K C 0.858 177.394 176.600 -0.107 0.000 1.132 169 K CA 1.265 57.499 56.287 -0.087 0.000 0.935 169 K CB 0.000 32.463 32.500 -0.063 0.000 1.089 169 K HN 0.610 nan 8.250 nan 0.000 0.496 170 D N -0.837 119.489 120.400 -0.123 0.000 2.469 170 D HA 0.057 4.699 4.640 0.003 0.000 0.213 170 D C 0.081 176.253 176.300 -0.213 0.000 1.135 170 D CA 0.179 54.094 54.000 -0.141 0.000 0.834 170 D CB 0.465 41.205 40.800 -0.101 0.000 1.009 170 D HN -0.089 nan 8.370 nan 0.000 0.507 171 S N -0.743 114.809 115.700 -0.246 0.000 3.270 171 S HA -0.211 4.261 4.470 0.003 0.000 0.293 171 S C 0.752 175.097 174.600 -0.425 0.000 1.278 171 S CA 1.149 59.139 58.200 -0.350 0.000 1.038 171 S CB -2.872 60.088 63.200 -0.401 0.000 1.218 171 S HN 0.823 nan 8.310 nan 0.000 0.659 172 T N -0.945 113.425 114.554 -0.306 0.000 2.754 172 T HA 0.597 4.949 4.350 0.003 0.000 0.286 172 T C -0.023 174.427 174.700 -0.415 0.000 0.997 172 T CA -0.311 61.633 62.100 -0.260 0.000 0.982 172 T CB 0.539 69.337 68.868 -0.118 0.000 1.027 172 T HN 0.259 nan 8.240 nan 0.000 0.529 173 Y N -0.889 119.207 120.300 -0.340 0.000 2.549 173 Y HA 0.593 5.145 4.550 0.003 0.000 0.339 173 Y C 0.514 176.078 175.900 -0.560 0.000 1.053 173 Y CA -0.882 56.938 58.100 -0.467 0.000 1.105 173 Y CB 2.594 40.660 38.460 -0.657 0.000 1.258 173 Y HN 0.714 nan 8.280 nan 0.000 0.478 174 S N 2.131 117.791 115.700 -0.066 0.000 2.548 174 S HA 0.687 5.159 4.470 0.003 0.000 0.286 174 S C -1.714 173.005 174.600 0.200 0.000 1.098 174 S CA -0.753 57.496 58.200 0.082 0.000 0.930 174 S CB 1.793 65.056 63.200 0.105 0.000 1.070 174 S HN 0.547 nan 8.310 nan 0.000 0.480 175 L N 2.479 123.905 121.223 0.338 0.000 2.431 175 L HA 0.734 5.076 4.340 0.003 0.000 0.266 175 L C -0.786 176.225 176.870 0.235 0.000 0.978 175 L CA -0.238 54.779 54.840 0.296 0.000 0.822 175 L CB 1.964 44.259 42.059 0.392 0.000 1.310 175 L HN 0.803 nan 8.230 nan 0.000 0.409 176 S N 1.941 117.754 115.700 0.189 0.000 2.503 176 S HA 0.762 5.234 4.470 0.003 0.000 0.301 176 S C -0.732 173.985 174.600 0.195 0.000 1.087 176 S CA -0.632 57.681 58.200 0.189 0.000 1.042 176 S CB 1.871 65.163 63.200 0.153 0.000 1.043 176 S HN 0.584 nan 8.310 nan 0.000 0.489 177 S N 1.249 117.100 115.700 0.251 0.000 2.557 177 S HA 0.710 5.182 4.470 0.003 0.000 0.291 177 S C -1.101 173.762 174.600 0.439 0.000 1.116 177 S CA -0.386 58.012 58.200 0.329 0.000 0.992 177 S CB 1.477 64.886 63.200 0.349 0.000 1.028 177 S HN 0.817 nan 8.310 nan 0.000 0.484 178 T N 4.524 119.266 114.554 0.313 0.000 2.841 178 T HA 0.503 4.855 4.350 0.003 0.000 0.285 178 T C -1.256 173.430 174.700 -0.025 0.000 0.991 178 T CA -0.351 61.846 62.100 0.162 0.000 0.966 178 T CB 1.076 69.997 68.868 0.087 0.000 0.962 178 T HN 0.544 nan 8.240 nan 0.000 0.438 179 L N 4.261 125.299 121.223 -0.308 0.000 2.287 179 L HA 0.599 4.941 4.340 0.003 0.000 0.287 179 L C -0.244 176.463 176.870 -0.272 0.000 1.022 179 L CA 0.061 54.602 54.840 -0.499 0.000 0.814 179 L CB 1.301 42.666 42.059 -1.156 0.000 1.217 179 L HN 0.573 nan 8.230 nan 0.000 0.420 180 T N 6.430 120.887 114.554 -0.161 0.000 2.756 180 T HA 0.623 4.975 4.350 0.003 0.000 0.290 180 T C -0.227 174.434 174.700 -0.064 0.000 0.985 180 T CA -0.298 61.741 62.100 -0.101 0.000 0.955 180 T CB 0.577 69.407 68.868 -0.064 0.000 0.930 180 T HN 0.398 nan 8.240 nan 0.000 0.451 181 L N 2.072 123.268 121.223 -0.046 0.000 2.323 181 L HA 0.627 4.969 4.340 0.003 0.000 0.265 181 L C 0.777 177.656 176.870 0.015 0.000 1.012 181 L CA -1.197 53.654 54.840 0.018 0.000 0.820 181 L CB 1.946 44.069 42.059 0.107 0.000 1.334 181 L HN 0.673 nan 8.230 nan 0.000 0.427 182 S N -0.368 115.357 115.700 0.041 0.000 2.593 182 S HA 0.139 4.611 4.470 0.003 0.000 0.269 182 S C 0.807 175.450 174.600 0.071 0.000 1.334 182 S CA -0.483 57.740 58.200 0.037 0.000 1.015 182 S CB 1.311 64.533 63.200 0.037 0.000 0.912 182 S HN 0.734 nan 8.310 nan 0.000 0.541 183 K N 1.219 121.652 120.400 0.055 0.000 2.009 183 K HA -0.176 4.146 4.320 0.003 0.000 0.210 183 K C 2.347 179.026 176.600 0.132 0.000 1.049 183 K CA 1.469 57.813 56.287 0.095 0.000 0.929 183 K CB -1.003 31.531 32.500 0.056 0.000 0.714 183 K HN 0.810 nan 8.250 nan 0.000 0.440 184 A N 1.979 124.846 122.820 0.078 0.000 1.903 184 A HA -0.257 4.066 4.320 0.003 0.000 0.219 184 A C 1.754 179.372 177.584 0.058 0.000 1.191 184 A CA 2.338 54.408 52.037 0.054 0.000 0.638 184 A CB -0.769 18.250 19.000 0.032 0.000 0.823 184 A HN 0.448 nan 8.150 nan 0.000 0.451 185 D N -1.889 118.564 120.400 0.088 0.000 2.117 185 D HA -0.166 4.477 4.640 0.003 0.000 0.197 185 D C 1.708 178.115 176.300 0.178 0.000 0.987 185 D CA 1.676 55.743 54.000 0.111 0.000 0.829 185 D CB -0.517 40.369 40.800 0.143 0.000 0.961 185 D HN 0.633 nan 8.370 nan 0.000 0.460 186 Y N 1.970 122.334 120.300 0.107 0.000 2.224 186 Y HA -0.177 4.374 4.550 0.003 0.000 0.289 186 Y C 1.959 177.952 175.900 0.155 0.000 1.146 186 Y CA 1.383 59.584 58.100 0.168 0.000 1.182 186 Y CB 0.113 38.609 38.460 0.060 0.000 0.983 186 Y HN -0.139 nan 8.280 nan 0.000 0.524 187 E N 0.279 120.492 120.200 0.020 0.000 2.274 187 E HA -0.131 4.221 4.350 0.003 0.000 0.194 187 E C 1.811 178.330 176.600 -0.135 0.000 0.996 187 E CA 0.780 57.135 56.400 -0.076 0.000 0.840 187 E CB -0.133 29.571 29.700 0.007 0.000 0.772 187 E HN 0.545 nan 8.360 nan 0.000 0.491 188 K N -0.183 120.092 120.400 -0.209 0.000 2.365 188 K HA -0.024 4.298 4.320 0.003 0.000 0.199 188 K C 0.265 176.506 176.600 -0.599 0.000 1.045 188 K CA 0.601 56.627 56.287 -0.435 0.000 0.962 188 K CB 0.143 32.263 32.500 -0.634 0.000 0.759 188 K HN 0.228 nan 8.250 nan 0.000 0.469 189 H N -2.235 116.805 119.070 -0.050 0.000 2.894 189 H HA 0.196 4.754 4.556 0.003 0.000 0.368 189 H C 0.299 175.574 175.328 -0.087 0.000 1.181 189 H CA -0.836 55.149 56.048 -0.104 0.000 1.146 189 H CB 2.053 31.699 29.762 -0.193 0.000 1.839 189 H HN -0.293 nan 8.280 nan 0.000 0.557 190 K N 0.059 120.461 120.400 0.004 0.000 2.362 190 K HA 0.257 4.580 4.320 0.003 0.000 0.203 190 K C -0.656 175.923 176.600 -0.035 0.000 1.198 190 K CA 0.349 56.639 56.287 0.004 0.000 0.908 190 K CB 0.844 33.342 32.500 -0.004 0.000 1.236 190 K HN 0.317 nan 8.250 nan 0.000 0.487 191 V N 2.783 122.582 119.914 -0.191 0.000 2.370 191 V HA 0.329 4.451 4.120 0.003 0.000 0.279 191 V C -1.187 174.654 176.094 -0.421 0.000 1.029 191 V CA -0.678 61.494 62.300 -0.213 0.000 0.870 191 V CB 0.806 32.539 31.823 -0.149 0.000 0.984 191 V HN 0.094 nan 8.190 nan 0.000 0.451 192 Y N 3.243 123.291 120.300 -0.421 0.000 2.356 192 Y HA 0.729 5.281 4.550 0.003 0.000 0.334 192 Y C 0.390 176.208 175.900 -0.137 0.000 0.958 192 Y CA -0.431 57.478 58.100 -0.318 0.000 1.196 192 Y CB 1.793 39.905 38.460 -0.580 0.000 1.137 192 Y HN 0.719 nan 8.280 nan 0.000 0.485 193 A N 2.179 125.072 122.820 0.121 0.000 2.365 193 A HA 0.771 5.093 4.320 0.003 0.000 0.318 193 A C -0.801 176.769 177.584 -0.023 0.000 1.091 193 A CA -0.771 51.300 52.037 0.057 0.000 0.763 193 A CB 0.503 19.488 19.000 -0.025 0.000 1.248 193 A HN 0.918 nan 8.150 nan 0.000 0.442 194 c N 0.935 119.369 118.600 -0.278 0.000 2.322 194 c HA 0.796 5.368 4.570 0.003 0.000 0.324 194 c C -0.219 173.661 174.090 -0.350 0.000 1.284 194 c CA -0.694 55.265 56.329 -0.617 0.000 1.606 194 c CB 0.164 41.961 42.510 -1.188 0.000 2.251 194 c HN 0.935 nan 8.230 nan 0.000 0.502 195 E N 2.363 122.389 120.200 -0.290 0.000 2.156 195 E HA 0.591 4.943 4.350 0.003 0.000 0.279 195 E C -1.112 175.371 176.600 -0.195 0.000 0.965 195 E CA -0.393 55.891 56.400 -0.192 0.000 0.789 195 E CB 1.498 31.120 29.700 -0.129 0.000 1.098 195 E HN 0.734 nan 8.360 nan 0.000 0.397 196 V N 4.081 123.892 119.914 -0.170 0.000 2.409 196 V HA 0.301 4.423 4.120 0.003 0.000 0.291 196 V C 0.115 176.139 176.094 -0.118 0.000 1.020 196 V CA -0.692 61.511 62.300 -0.161 0.000 0.848 196 V CB 1.505 33.217 31.823 -0.185 0.000 0.990 196 V HN 0.801 nan 8.190 nan 0.000 0.430 197 T N 1.836 116.331 114.554 -0.098 0.000 2.797 197 T HA 0.747 5.099 4.350 0.003 0.000 0.279 197 T C -0.904 173.774 174.700 -0.036 0.000 0.991 197 T CA -0.510 61.551 62.100 -0.065 0.000 0.979 197 T CB 1.302 70.132 68.868 -0.064 0.000 0.943 197 T HN 0.869 nan 8.240 nan 0.000 0.444 198 H N 1.319 120.310 119.070 -0.132 0.000 2.996 198 H HA 0.338 4.897 4.556 0.004 0.000 0.368 198 H C 1.006 176.290 175.328 -0.074 0.000 1.185 198 H CA -0.599 55.371 56.048 -0.131 0.000 1.160 198 H CB 2.272 31.916 29.762 -0.198 0.000 1.820 198 H HN 0.726 nan 8.280 nan 0.000 0.547 199 Q N 2.442 121.998 119.800 -0.406 0.000 2.234 199 Q HA -0.057 4.285 4.340 0.003 0.000 0.206 199 Q C 0.838 176.852 176.000 0.022 0.000 0.980 199 Q CA 1.785 57.478 55.803 -0.183 0.000 0.869 199 Q CB -0.169 28.418 28.738 -0.251 0.000 0.912 199 Q HN 0.807 nan 8.270 nan 0.000 0.436 200 G N 0.472 109.427 108.800 0.259 0.000 3.026 200 G HA2 0.077 4.039 3.960 0.003 0.000 0.208 200 G HA3 0.077 4.039 3.960 0.003 0.000 0.208 200 G C 0.962 175.938 174.900 0.127 0.000 1.169 200 G CA -0.186 45.049 45.100 0.225 0.000 0.788 200 G HN 0.175 nan 8.290 nan 0.000 0.533 201 L N -0.453 120.826 121.223 0.093 0.000 2.208 201 L HA 0.339 4.682 4.340 0.003 0.000 0.196 201 L C 2.033 178.910 176.870 0.013 0.000 1.130 201 L CA 1.585 56.444 54.840 0.033 0.000 0.791 201 L CB -0.680 41.385 42.059 0.009 0.000 0.969 201 L HN 0.267 nan 8.230 nan 0.000 0.468 202 S N -2.131 113.571 115.700 0.003 0.000 1.186 202 S HA -0.128 4.344 4.470 0.003 0.000 0.254 202 S C 0.425 175.016 174.600 -0.015 0.000 0.552 202 S CA 0.541 58.737 58.200 -0.006 0.000 0.931 202 S CB -0.958 62.239 63.200 -0.006 0.000 0.785 202 S HN 0.482 nan 8.310 nan 0.000 0.487 203 S N 2.958 118.645 115.700 -0.021 0.000 2.538 203 S HA 0.730 5.202 4.470 0.003 0.000 0.288 203 S C -3.293 171.284 174.600 -0.038 0.000 1.108 203 S CA -1.317 56.866 58.200 -0.029 0.000 0.971 203 S CB 1.637 64.820 63.200 -0.029 0.000 1.041 203 S HN 0.103 nan 8.310 nan 0.000 0.483 204 P HA 0.064 nan 4.420 nan 0.000 0.261 204 P C -0.968 176.291 177.300 -0.068 0.000 1.165 204 P CA -0.047 63.018 63.100 -0.059 0.000 0.759 204 P CB 0.295 31.959 31.700 -0.060 0.000 0.772 205 V N 4.389 124.252 119.914 -0.086 0.000 2.472 205 V HA 0.397 4.519 4.120 0.003 0.000 0.290 205 V C 0.350 176.375 176.094 -0.116 0.000 1.037 205 V CA 0.048 62.288 62.300 -0.098 0.000 0.908 205 V CB 1.924 33.681 31.823 -0.111 0.000 0.985 205 V HN 0.516 nan 8.190 nan 0.000 0.454 206 T N 5.301 119.792 114.554 -0.106 0.000 2.848 206 T HA 0.500 4.852 4.350 0.003 0.000 0.285 206 T C -0.652 173.990 174.700 -0.096 0.000 0.995 206 T CA -0.834 61.202 62.100 -0.107 0.000 0.970 206 T CB 1.336 70.154 68.868 -0.084 0.000 0.976 206 T HN 0.431 nan 8.240 nan 0.000 0.441 207 K N 1.670 122.010 120.400 -0.100 0.000 2.259 207 K HA 0.820 5.142 4.320 0.003 0.000 0.249 207 K C -0.481 176.123 176.600 0.008 0.000 0.942 207 K CA -0.785 55.471 56.287 -0.053 0.000 0.816 207 K CB 2.233 34.692 32.500 -0.068 0.000 1.155 207 K HN 0.615 nan 8.250 nan 0.000 0.428 208 S N 1.816 117.557 115.700 0.070 0.000 2.537 208 S HA 0.772 5.244 4.470 0.003 0.000 0.270 208 S C -1.557 173.171 174.600 0.214 0.000 1.142 208 S CA -0.812 57.443 58.200 0.092 0.000 0.870 208 S CB 0.599 63.812 63.200 0.022 0.000 1.112 208 S HN 0.480 nan 8.310 nan 0.000 0.466 209 F N 1.281 121.321 119.950 0.150 0.000 2.650 209 F HA 0.815 5.344 4.527 0.003 0.000 0.320 209 F C -1.107 174.796 175.800 0.171 0.000 1.091 209 F CA -1.090 56.992 58.000 0.137 0.000 0.962 209 F CB 0.969 40.050 39.000 0.134 0.000 1.363 209 F HN 0.419 nan 8.300 nan 0.000 0.482 210 N N 1.247 120.152 118.700 0.343 0.000 2.479 210 N HA 0.260 5.002 4.740 0.003 0.000 0.261 210 N C -1.176 174.551 175.510 0.362 0.000 0.979 210 N CA -0.689 52.496 53.050 0.225 0.000 0.930 210 N CB 1.691 40.256 38.487 0.129 0.000 1.172 210 N HN 0.706 nan 8.380 nan 0.000 0.499 211 R N 1.556 122.258 120.500 0.337 0.000 2.513 211 R HA 0.150 4.492 4.340 0.003 0.000 0.333 211 R C 0.733 177.133 176.300 0.167 0.000 0.925 211 R CA 1.494 57.770 56.100 0.293 0.000 1.072 211 R CB -0.629 29.692 30.300 0.035 0.000 0.914 211 R HN 0.852 nan 8.270 nan 0.000 0.408 212 G N 2.059 110.962 108.800 0.172 0.000 2.259 212 G HA2 -0.271 3.691 3.960 0.003 0.000 0.217 212 G HA3 -0.271 3.691 3.960 0.003 0.000 0.217 212 G C 0.089 175.047 174.900 0.097 0.000 1.001 212 G CA -0.011 45.154 45.100 0.109 0.000 0.627 212 G HN 0.917 nan 8.290 nan 0.000 0.501 213 A N 0.000 122.893 122.820 0.122 0.000 2.254 213 A HA 0.000 4.322 4.320 0.003 0.000 0.244 213 A CA 0.000 52.097 52.037 0.100 0.000 0.836 213 A CB 0.000 19.064 19.000 0.107 0.000 0.831 213 A HN 0.000 nan 8.150 nan 0.000 0.486