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 1wc7_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVKLQESGGG LVQPGHSLRL ScATSGFTFT DYYMSWVRQP PGKALEWLGL DATA SEQUENCE IANGYTKEYS ASVKGRFTIS RDNSQSILYL QLRAEDSATY YcVRDKGSYF DATA SEQUENCE AYWGQGTTVT VSSAKTTPPS VYPLAPGSXX QTNSMVTLGc LVKGYFPEPV DATA SEQUENCE TVTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVPSSPRPS ETVTcNVAHP DATA SEQUENCE ASSTKVDKKI VPRD 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 0.000 176.617 176.600 0.028 0.000 1.382 1 E CA 0.000 56.425 56.400 0.041 0.000 0.976 1 E CB 0.000 29.728 29.700 0.047 0.000 0.812 2 V N 4.649 124.549 119.914 -0.024 0.000 2.441 2 V HA -0.028 4.092 4.120 -0.001 0.000 0.279 2 V C 0.314 176.419 176.094 0.017 0.000 0.990 2 V CA 1.022 63.254 62.300 -0.114 0.000 1.116 2 V CB 0.112 31.491 31.823 -0.741 0.000 0.977 2 V HN 0.447 nan 8.190 nan 0.000 0.470 3 K N 5.771 126.214 120.400 0.072 0.000 2.345 3 K HA 0.639 4.959 4.320 -0.001 0.000 0.255 3 K C -1.646 175.008 176.600 0.090 0.000 0.934 3 K CA -0.846 55.488 56.287 0.079 0.000 0.801 3 K CB 1.319 33.845 32.500 0.043 0.000 1.137 3 K HN 0.384 nan 8.250 nan 0.000 0.424 4 L N 2.901 124.176 121.223 0.087 0.000 2.385 4 L HA 0.475 4.814 4.340 -0.001 0.000 0.273 4 L C -0.523 176.376 176.870 0.049 0.000 0.990 4 L CA -0.228 54.649 54.840 0.062 0.000 0.821 4 L CB 0.946 43.039 42.059 0.057 0.000 1.279 4 L HN 0.892 nan 8.230 nan 0.000 0.412 5 Q N 1.804 121.612 119.800 0.015 0.000 2.337 5 Q HA 0.655 4.995 4.340 -0.001 0.000 0.260 5 Q C -0.695 175.321 176.000 0.027 0.000 0.982 5 Q CA -0.879 54.940 55.803 0.026 0.000 0.734 5 Q CB 1.249 29.990 28.738 0.005 0.000 1.272 5 Q HN 0.657 nan 8.270 nan 0.000 0.461 6 E N 0.949 121.193 120.200 0.073 0.000 2.200 6 E HA 0.600 4.949 4.350 -0.001 0.000 0.283 6 E C -0.139 176.511 176.600 0.082 0.000 1.015 6 E CA -0.281 56.184 56.400 0.109 0.000 0.819 6 E CB 1.657 31.479 29.700 0.204 0.000 1.081 6 E HN 0.698 nan 8.360 nan 0.000 0.397 7 S N 0.954 116.695 115.700 0.067 0.000 2.759 7 S HA 0.851 5.321 4.470 -0.001 0.000 0.310 7 S C 0.997 175.619 174.600 0.037 0.000 1.123 7 S CA -0.457 57.767 58.200 0.041 0.000 0.959 7 S CB 1.553 64.767 63.200 0.023 0.000 1.172 7 S HN 0.811 nan 8.310 nan 0.000 0.539 8 G N -0.261 108.545 108.800 0.010 0.000 2.349 8 G HA2 -0.078 3.882 3.960 -0.001 0.000 0.213 8 G HA3 -0.078 3.882 3.960 -0.001 0.000 0.213 8 G C 0.562 175.435 174.900 -0.046 0.000 1.044 8 G CA -0.090 44.999 45.100 -0.018 0.000 0.633 8 G HN 1.422 nan 8.290 nan 0.000 0.506 9 G N 0.739 109.515 108.800 -0.039 0.000 2.368 9 G HA2 0.594 4.554 3.960 -0.001 0.000 0.233 9 G HA3 0.594 4.554 3.960 -0.001 0.000 0.233 9 G C 0.665 175.545 174.900 -0.034 0.000 1.267 9 G CA 1.544 46.618 45.100 -0.042 0.000 0.873 9 G HN 1.862 nan 8.290 nan 0.000 0.539 10 G N 0.220 108.999 108.800 -0.035 0.000 2.325 10 G HA2 0.494 4.453 3.960 -0.001 0.000 0.295 10 G HA3 0.494 4.453 3.960 -0.001 0.000 0.295 10 G C -1.421 173.467 174.900 -0.019 0.000 1.274 10 G CA -0.457 44.625 45.100 -0.030 0.000 0.857 10 G HN 1.175 nan 8.290 nan 0.000 0.499 11 L N 0.026 121.247 121.223 -0.004 0.000 2.357 11 L HA 0.885 5.225 4.340 -0.001 0.000 0.273 11 L C -0.416 176.468 176.870 0.022 0.000 1.080 11 L CA -0.806 54.053 54.840 0.031 0.000 0.803 11 L CB 1.755 43.869 42.059 0.092 0.000 1.174 11 L HN 0.845 nan 8.230 nan 0.000 0.443 12 V N 4.771 124.703 119.914 0.030 0.000 2.733 12 V HA 0.372 4.491 4.120 -0.001 0.000 0.306 12 V C -0.565 175.520 176.094 -0.016 0.000 1.084 12 V CA -0.534 61.768 62.300 0.004 0.000 0.905 12 V CB 2.056 33.886 31.823 0.012 0.000 1.010 12 V HN 0.911 nan 8.190 nan 0.000 0.424 13 Q N 6.466 126.189 119.800 -0.127 0.000 2.361 13 Q HA 0.231 4.571 4.340 -0.001 0.000 0.276 13 Q C -2.337 173.617 176.000 -0.076 0.000 1.022 13 Q CA -1.304 54.367 55.803 -0.220 0.000 0.898 13 Q CB 0.813 29.182 28.738 -0.615 0.000 1.246 13 Q HN 0.523 nan 8.270 nan 0.000 0.410 14 P HA -0.053 nan 4.420 nan 0.000 0.265 14 P C 0.454 177.842 177.300 0.146 0.000 1.193 14 P CA 0.859 64.000 63.100 0.068 0.000 0.765 14 P CB 0.477 32.204 31.700 0.046 0.000 0.823 15 G N 0.641 109.523 108.800 0.136 0.000 2.179 15 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.260 15 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.260 15 G C 0.456 175.440 174.900 0.140 0.000 0.977 15 G CA -0.105 45.069 45.100 0.123 0.000 0.641 15 G HN 0.634 nan 8.290 nan 0.000 0.533 16 H N -0.043 119.037 119.070 0.016 0.000 2.344 16 H HA 0.578 5.133 4.556 -0.001 0.000 0.333 16 H C -0.091 175.240 175.328 0.005 0.000 1.607 16 H CA 0.386 56.438 56.048 0.007 0.000 1.455 16 H CB 1.165 30.929 29.762 0.003 0.000 1.716 16 H HN 0.205 nan 8.280 nan 0.000 0.646 17 S N -0.222 115.528 115.700 0.083 0.000 2.472 17 S HA 0.543 5.012 4.470 -0.001 0.000 0.303 17 S C -0.567 174.032 174.600 -0.002 0.000 1.099 17 S CA -0.626 57.583 58.200 0.014 0.000 1.077 17 S CB 1.030 64.212 63.200 -0.032 0.000 1.031 17 S HN 0.511 nan 8.310 nan 0.000 0.487 18 L N 1.778 122.961 121.223 -0.067 0.000 2.409 18 L HA 0.977 5.316 4.340 -0.001 0.000 0.272 18 L C -0.115 176.636 176.870 -0.199 0.000 0.980 18 L CA -1.090 53.674 54.840 -0.126 0.000 0.826 18 L CB 0.421 42.379 42.059 -0.167 0.000 1.268 18 L HN 0.862 nan 8.230 nan 0.000 0.407 19 R N 3.533 123.943 120.500 -0.150 0.000 2.265 19 R HA 0.814 5.154 4.340 -0.001 0.000 0.328 19 R C -0.673 175.554 176.300 -0.122 0.000 0.969 19 R CA -0.423 55.595 56.100 -0.138 0.000 0.832 19 R CB 0.591 30.850 30.300 -0.068 0.000 1.139 19 R HN 0.895 nan 8.270 nan 0.000 0.457 20 L N 1.964 123.060 121.223 -0.211 0.000 2.305 20 L HA 0.493 4.832 4.340 -0.001 0.000 0.281 20 L C 0.748 177.669 176.870 0.085 0.000 1.085 20 L CA -0.466 54.261 54.840 -0.187 0.000 0.813 20 L CB 1.771 43.484 42.059 -0.577 0.000 1.157 20 L HN 0.741 nan 8.230 nan 0.000 0.436 21 S N 1.766 117.554 115.700 0.146 0.000 2.766 21 S HA 0.679 5.148 4.470 -0.001 0.000 0.307 21 S C -0.978 173.716 174.600 0.157 0.000 1.121 21 S CA -0.495 57.781 58.200 0.127 0.000 0.980 21 S CB 1.775 65.005 63.200 0.052 0.000 1.159 21 S HN 0.788 nan 8.310 nan 0.000 0.546 22 c N 2.327 120.907 118.600 -0.033 0.000 3.098 22 c HA 0.636 5.205 4.570 -0.001 0.000 0.391 22 c C -0.228 173.763 174.090 -0.166 0.000 1.088 22 c CA -0.213 56.079 56.329 -0.063 0.000 1.294 22 c CB -0.898 41.538 42.510 -0.123 0.000 1.677 22 c HN 1.063 nan 8.230 nan 0.000 0.510 23 A N 4.452 127.190 122.820 -0.137 0.000 2.322 23 A HA 0.894 5.214 4.320 -0.001 0.000 0.269 23 A C 0.542 178.028 177.584 -0.164 0.000 1.094 23 A CA 0.614 52.539 52.037 -0.188 0.000 0.807 23 A CB 0.630 19.547 19.000 -0.138 0.000 1.047 23 A HN 1.933 nan 8.150 nan 0.000 0.487 24 T N -1.392 113.008 114.554 -0.256 0.000 2.906 24 T HA 0.824 5.173 4.350 -0.001 0.000 0.295 24 T C -0.611 173.927 174.700 -0.270 0.000 1.075 24 T CA 0.042 62.010 62.100 -0.220 0.000 1.005 24 T CB 1.471 70.103 68.868 -0.394 0.000 1.136 24 T HN 1.831 nan 8.240 nan 0.000 0.498 25 S N -0.685 114.906 115.700 -0.182 0.000 2.580 25 S HA 0.670 5.140 4.470 -0.001 0.000 0.281 25 S C 0.550 175.131 174.600 -0.031 0.000 1.129 25 S CA -0.346 57.756 58.200 -0.163 0.000 0.862 25 S CB 0.853 63.999 63.200 -0.090 0.000 1.090 25 S HN 2.461 nan 8.310 nan 0.000 0.451 26 G N 0.379 109.149 108.800 -0.051 0.000 2.157 26 G HA2 -0.019 3.941 3.960 -0.001 0.000 0.239 26 G HA3 -0.019 3.941 3.960 -0.001 0.000 0.239 26 G C -0.283 174.687 174.900 0.117 0.000 0.982 26 G CA 0.538 45.657 45.100 0.030 0.000 0.650 26 G HN 2.027 nan 8.290 nan 0.000 0.527 27 F N -2.154 117.731 119.950 -0.108 0.000 2.711 27 F HA 0.768 5.295 4.527 -0.001 0.000 0.313 27 F C -0.326 175.530 175.800 0.094 0.000 1.141 27 F CA -1.062 56.886 58.000 -0.086 0.000 0.941 27 F CB 0.759 39.519 39.000 -0.400 0.000 1.349 27 F HN -0.036 nan 8.300 nan 0.000 0.464 28 T N 3.683 118.485 114.554 0.414 0.000 3.005 28 T HA 0.160 4.509 4.350 -0.001 0.000 0.323 28 T C 0.755 175.764 174.700 0.515 0.000 1.131 28 T CA -0.083 62.221 62.100 0.341 0.000 0.977 28 T CB -0.495 68.582 68.868 0.348 0.000 1.055 28 T HN 0.571 nan 8.240 nan 0.000 0.562 29 F N 3.764 123.698 119.950 -0.028 0.000 2.100 29 F HA -0.337 4.189 4.527 -0.001 0.000 0.293 29 F C 2.873 178.848 175.800 0.291 0.000 1.137 29 F CA 2.753 60.781 58.000 0.046 0.000 1.252 29 F CB -1.162 37.764 39.000 -0.122 0.000 0.934 29 F HN 0.584 nan 8.300 nan 0.000 0.524 30 T N -1.908 112.796 114.554 0.249 0.000 2.802 30 T HA -0.250 4.099 4.350 -0.001 0.000 0.269 30 T C 1.564 176.297 174.700 0.055 0.000 1.062 30 T CA 1.929 64.136 62.100 0.180 0.000 1.133 30 T CB -0.684 68.317 68.868 0.220 0.000 0.852 30 T HN 0.364 nan 8.240 nan 0.000 0.485 31 D N -0.072 120.350 120.400 0.037 0.000 2.347 31 D HA 0.118 4.757 4.640 -0.001 0.000 0.215 31 D C -0.305 175.784 176.300 -0.353 0.000 0.976 31 D CA 0.577 54.431 54.000 -0.244 0.000 0.884 31 D CB -0.063 40.495 40.800 -0.404 0.000 0.915 31 D HN 0.565 nan 8.370 nan 0.000 0.526 32 Y N -0.276 120.081 120.300 0.096 0.000 2.409 32 Y HA 0.252 4.802 4.550 -0.001 0.000 0.343 32 Y C 0.185 176.173 175.900 0.146 0.000 0.973 32 Y CA -1.349 56.826 58.100 0.126 0.000 1.064 32 Y CB 0.873 39.438 38.460 0.175 0.000 1.207 32 Y HN -0.217 nan 8.280 nan 0.000 0.452 33 Y N 2.388 122.722 120.300 0.057 0.000 2.385 33 Y HA 0.304 4.853 4.550 -0.001 0.000 0.346 33 Y C 0.195 176.085 175.900 -0.018 0.000 1.270 33 Y CA -1.313 56.793 58.100 0.010 0.000 1.472 33 Y CB 0.430 38.910 38.460 0.033 0.000 1.354 33 Y HN 0.354 nan 8.280 nan 0.000 0.611 34 M N 1.585 121.247 119.600 0.103 0.000 2.098 34 M HA 0.229 4.708 4.480 -0.001 0.000 0.265 34 M C -0.440 175.809 176.300 -0.084 0.000 0.940 34 M CA -0.476 54.787 55.300 -0.061 0.000 1.007 34 M CB 1.507 34.037 32.600 -0.116 0.000 1.823 34 M HN 0.540 nan 8.290 nan 0.000 0.453 35 S N 1.346 116.990 115.700 -0.093 0.000 2.625 35 S HA 0.536 5.006 4.470 -0.001 0.000 0.258 35 S C -0.947 173.529 174.600 -0.207 0.000 1.256 35 S CA -0.100 58.119 58.200 0.031 0.000 0.983 35 S CB 0.698 64.121 63.200 0.372 0.000 1.032 35 S HN 0.671 nan 8.310 nan 0.000 0.572 36 W N -0.240 121.008 121.300 -0.088 0.000 3.042 36 W HA 0.592 5.252 4.660 -0.000 0.000 0.337 36 W C -1.425 175.084 176.519 -0.018 0.000 1.086 36 W CA -0.515 56.798 57.345 -0.053 0.000 1.236 36 W CB 1.440 30.875 29.460 -0.041 0.000 1.381 36 W HN 0.332 nan 8.180 nan 0.000 0.472 37 V N 3.678 123.838 119.914 0.410 0.000 3.040 37 V HA 0.687 4.806 4.120 -0.001 0.000 0.312 37 V C -0.434 175.860 176.094 0.335 0.000 1.115 37 V CA -1.279 61.246 62.300 0.374 0.000 0.998 37 V CB 2.238 34.302 31.823 0.402 0.000 1.042 37 V HN 0.563 nan 8.190 nan 0.000 0.433 38 R N 2.018 122.619 120.500 0.168 0.000 2.808 38 R HA 0.815 5.155 4.340 -0.001 0.000 0.272 38 R C -1.395 174.902 176.300 -0.006 0.000 0.995 38 R CA -0.869 55.115 56.100 -0.193 0.000 0.917 38 R CB 2.381 32.174 30.300 -0.845 0.000 1.217 38 R HN 0.676 nan 8.270 nan 0.000 0.471 39 Q N 1.989 121.737 119.800 -0.086 0.000 2.285 39 Q HA 0.491 4.831 4.340 -0.001 0.000 0.269 39 Q C -2.674 173.306 176.000 -0.032 0.000 1.030 39 Q CA -2.213 53.616 55.803 0.043 0.000 0.788 39 Q CB 3.174 32.030 28.738 0.195 0.000 1.266 39 Q HN 0.472 nan 8.270 nan 0.000 0.438 40 P HA 0.308 nan 4.420 nan 0.000 0.292 40 P C -2.579 174.744 177.300 0.039 0.000 1.287 40 P CA -1.692 61.421 63.100 0.021 0.000 0.800 40 P CB 0.659 32.383 31.700 0.040 0.000 0.945 41 P HA -0.146 nan 4.420 nan 0.000 0.251 41 P C 1.086 178.413 177.300 0.044 0.000 1.116 41 P CA 2.135 65.257 63.100 0.037 0.000 0.776 41 P CB -0.704 31.020 31.700 0.041 0.000 0.701 42 G N 1.721 110.546 108.800 0.043 0.000 2.160 42 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.251 42 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.251 42 G C 0.163 175.090 174.900 0.045 0.000 1.008 42 G CA 0.532 45.657 45.100 0.043 0.000 0.724 42 G HN 0.553 nan 8.290 nan 0.000 0.514 43 K N -0.997 119.434 120.400 0.051 0.000 2.137 43 K HA 0.846 5.165 4.320 -0.001 0.000 0.251 43 K C 0.511 177.149 176.600 0.064 0.000 1.048 43 K CA -0.322 55.998 56.287 0.054 0.000 0.873 43 K CB 1.062 33.596 32.500 0.056 0.000 1.442 43 K HN 0.622 nan 8.250 nan 0.000 0.467 44 A N 0.870 123.732 122.820 0.070 0.000 2.351 44 A HA 0.432 4.752 4.320 -0.001 0.000 0.257 44 A C -0.438 177.216 177.584 0.116 0.000 1.087 44 A CA -0.338 51.750 52.037 0.084 0.000 0.798 44 A CB -0.213 18.834 19.000 0.078 0.000 1.033 44 A HN 0.516 nan 8.150 nan 0.000 0.488 45 L N 0.869 122.182 121.223 0.150 0.000 2.397 45 L HA 0.344 4.684 4.340 -0.001 0.000 0.271 45 L C 0.672 177.674 176.870 0.220 0.000 1.148 45 L CA 0.234 55.206 54.840 0.220 0.000 0.825 45 L CB 0.463 42.698 42.059 0.294 0.000 1.117 45 L HN 0.752 nan 8.230 nan 0.000 0.456 46 E N 1.927 122.273 120.200 0.243 0.000 2.255 46 E HA 0.112 4.461 4.350 -0.001 0.000 0.256 46 E C -1.576 175.221 176.600 0.330 0.000 0.887 46 E CA -0.748 55.800 56.400 0.246 0.000 0.782 46 E CB 1.129 30.929 29.700 0.167 0.000 1.214 46 E HN 0.468 nan 8.360 nan 0.000 0.417 47 W N 6.475 127.891 121.300 0.194 0.000 2.381 47 W HA 0.085 4.744 4.660 -0.001 0.000 0.321 47 W C -0.058 176.600 176.519 0.231 0.000 1.407 47 W CA 0.162 57.641 57.345 0.224 0.000 1.274 47 W CB 0.443 30.017 29.460 0.189 0.000 1.310 47 W HN 0.651 nan 8.180 nan 0.000 0.551 48 L N 5.598 126.660 121.223 -0.267 0.000 2.357 48 L HA 0.461 4.800 4.340 -0.001 0.000 0.211 48 L C 1.254 177.721 176.870 -0.672 0.000 1.075 48 L CA 0.551 55.255 54.840 -0.227 0.000 0.830 48 L CB -0.778 41.327 42.059 0.076 0.000 0.996 48 L HN 0.654 nan 8.230 nan 0.000 0.467 49 G N 0.624 108.568 108.800 -1.426 0.000 2.333 49 G HA2 0.196 4.156 3.960 -0.001 0.000 0.330 49 G HA3 0.196 4.156 3.960 -0.001 0.000 0.330 49 G C -1.405 173.220 174.900 -0.459 0.000 1.465 49 G CA -0.568 43.685 45.100 -1.413 0.000 0.996 49 G HN -0.030 nan 8.290 nan 0.000 0.655 50 L N -0.915 120.289 121.223 -0.033 0.000 2.343 50 L HA 1.016 5.355 4.340 -0.001 0.000 0.264 50 L C 0.081 176.934 176.870 -0.028 0.000 1.050 50 L CA -1.137 53.774 54.840 0.118 0.000 0.956 50 L CB 1.380 43.649 42.059 0.351 0.000 1.576 50 L HN 1.075 nan 8.230 nan 0.000 0.521 51 I N -2.192 118.369 120.570 -0.015 0.000 3.279 51 I HA 0.516 4.685 4.170 -0.001 0.000 0.315 51 I C 1.201 177.202 176.117 -0.194 0.000 1.225 51 I CA -0.034 61.219 61.300 -0.078 0.000 0.947 51 I CB 2.162 40.152 38.000 -0.016 0.000 1.293 51 I HN 0.885 nan 8.210 nan 0.000 0.468 52 A N 2.647 125.275 122.820 -0.320 0.000 2.365 52 A HA -0.307 4.013 4.320 -0.001 0.000 0.320 52 A C 0.782 178.251 177.584 -0.192 0.000 1.366 52 A CA 2.513 54.426 52.037 -0.206 0.000 1.248 52 A CB -1.649 17.259 19.000 -0.153 0.000 0.660 52 A HN 0.795 nan 8.150 nan 0.000 0.385 53 N N -1.725 116.813 118.700 -0.270 0.000 2.433 53 N HA 0.332 5.072 4.740 -0.001 0.000 0.270 53 N C 0.973 176.333 175.510 -0.250 0.000 1.354 53 N CA 0.581 53.500 53.050 -0.218 0.000 0.889 53 N CB 0.502 38.866 38.487 -0.204 0.000 1.285 53 N HN 0.970 nan 8.380 nan 0.000 0.503 54 G N 1.307 109.939 108.800 -0.279 0.000 2.180 54 G HA2 -0.367 3.593 3.960 -0.001 0.000 0.263 54 G HA3 -0.367 3.593 3.960 -0.001 0.000 0.263 54 G C 0.025 174.862 174.900 -0.104 0.000 0.989 54 G CA 0.539 45.526 45.100 -0.188 0.000 0.692 54 G HN 0.501 nan 8.290 nan 0.000 0.526 55 Y N -0.958 119.266 120.300 -0.127 0.000 3.168 55 Y HA -0.251 4.298 4.550 -0.001 0.000 0.207 55 Y C 1.483 177.321 175.900 -0.103 0.000 1.280 55 Y CA 1.061 59.083 58.100 -0.131 0.000 1.235 55 Y CB -2.788 35.627 38.460 -0.075 0.000 1.370 55 Y HN 0.902 nan 8.280 nan 0.000 0.537 56 T N -0.473 114.061 114.554 -0.033 0.000 2.869 56 T HA 0.538 4.888 4.350 -0.001 0.000 0.295 56 T C 0.101 174.776 174.700 -0.042 0.000 0.987 56 T CA -1.225 60.866 62.100 -0.015 0.000 1.109 56 T CB 1.794 70.645 68.868 -0.029 0.000 0.932 56 T HN 0.257 nan 8.240 nan 0.000 0.518 57 K N 2.425 122.818 120.400 -0.011 0.000 2.183 57 K HA 0.544 4.864 4.320 -0.001 0.000 0.274 57 K C -0.564 175.922 176.600 -0.190 0.000 1.009 57 K CA -0.633 55.567 56.287 -0.146 0.000 0.888 57 K CB 1.827 34.257 32.500 -0.117 0.000 1.078 57 K HN 0.688 nan 8.250 nan 0.000 0.459 58 E N 1.569 121.586 120.200 -0.305 0.000 2.221 58 E HA 0.506 4.855 4.350 -0.001 0.000 0.268 58 E C -1.270 175.026 176.600 -0.507 0.000 0.933 58 E CA -0.503 55.813 56.400 -0.139 0.000 0.809 58 E CB 1.083 30.891 29.700 0.180 0.000 1.190 58 E HN 0.497 nan 8.360 nan 0.000 0.406 59 Y N -0.529 119.792 120.300 0.034 0.000 2.805 59 Y HA 0.500 5.049 4.550 -0.001 0.000 0.323 59 Y C -0.330 175.542 175.900 -0.046 0.000 1.279 59 Y CA -1.097 56.952 58.100 -0.085 0.000 1.103 59 Y CB 1.855 40.311 38.460 -0.006 0.000 1.324 59 Y HN 0.329 nan 8.280 nan 0.000 0.498 60 S N -0.080 115.701 115.700 0.135 0.000 2.451 60 S HA 0.555 5.025 4.470 -0.001 0.000 0.301 60 S C 0.758 175.436 174.600 0.130 0.000 1.116 60 S CA 0.021 58.324 58.200 0.171 0.000 1.093 60 S CB 1.119 64.409 63.200 0.149 0.000 1.017 60 S HN 0.838 nan 8.310 nan 0.000 0.482 61 A N 3.772 126.669 122.820 0.130 0.000 1.958 61 A HA -0.151 4.168 4.320 -0.001 0.000 0.221 61 A C 2.286 179.882 177.584 0.021 0.000 1.178 61 A CA 2.587 54.666 52.037 0.070 0.000 0.642 61 A CB -1.381 17.663 19.000 0.075 0.000 0.816 61 A HN 1.257 nan 8.150 nan 0.000 0.453 62 S N -0.630 115.090 115.700 0.034 0.000 2.420 62 S HA -0.110 4.360 4.470 -0.001 0.000 0.237 62 S C 1.335 175.882 174.600 -0.089 0.000 1.023 62 S CA 1.594 59.792 58.200 -0.003 0.000 0.991 62 S CB -0.783 62.439 63.200 0.037 0.000 0.792 62 S HN 1.442 nan 8.310 nan 0.000 0.488 63 V N -2.242 117.606 119.914 -0.109 0.000 3.252 63 V HA 0.498 4.618 4.120 -0.001 0.000 0.320 63 V C 0.024 175.973 176.094 -0.242 0.000 1.459 63 V CA -0.701 61.421 62.300 -0.297 0.000 1.095 63 V CB -0.445 31.227 31.823 -0.252 0.000 0.997 63 V HN 0.255 nan 8.190 nan 0.000 0.469 64 K N 1.074 121.393 120.400 -0.135 0.000 2.350 64 K HA 0.545 4.865 4.320 -0.001 0.000 0.279 64 K C 1.339 177.824 176.600 -0.193 0.000 1.027 64 K CA 1.225 57.417 56.287 -0.158 0.000 0.969 64 K CB 0.645 33.108 32.500 -0.063 0.000 0.954 64 K HN 0.760 nan 8.250 nan 0.000 0.474 65 G N 3.483 112.134 108.800 -0.248 0.000 2.268 65 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.240 65 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.240 65 G C 1.082 175.881 174.900 -0.169 0.000 1.010 65 G CA 0.369 45.356 45.100 -0.189 0.000 0.618 65 G HN 0.659 nan 8.290 nan 0.000 0.516 66 R N -1.160 119.216 120.500 -0.206 0.000 2.195 66 R HA 0.352 4.691 4.340 -0.001 0.000 0.197 66 R C -0.089 176.265 176.300 0.089 0.000 0.990 66 R CA 0.375 56.383 56.100 -0.154 0.000 1.048 66 R CB 0.204 30.291 30.300 -0.354 0.000 0.997 66 R HN 0.254 nan 8.270 nan 0.000 0.502 67 F N 0.636 120.500 119.950 -0.144 0.000 2.467 67 F HA 0.346 4.873 4.527 -0.001 0.000 0.336 67 F C -0.103 175.652 175.800 -0.076 0.000 1.123 67 F CA -1.122 56.821 58.000 -0.094 0.000 0.964 67 F CB 1.984 40.963 39.000 -0.035 0.000 1.136 67 F HN -0.294 nan 8.300 nan 0.000 0.447 68 T N 4.944 119.604 114.554 0.177 0.000 2.792 68 T HA 0.643 4.992 4.350 -0.001 0.000 0.280 68 T C 0.070 174.934 174.700 0.273 0.000 0.990 68 T CA -0.449 61.810 62.100 0.264 0.000 0.960 68 T CB 1.235 70.175 68.868 0.121 0.000 0.939 68 T HN 0.244 nan 8.240 nan 0.000 0.439 69 I N 3.068 123.869 120.570 0.385 0.000 2.385 69 I HA 0.561 4.731 4.170 -0.001 0.000 0.294 69 I C 0.669 176.912 176.117 0.210 0.000 0.988 69 I CA -0.374 61.069 61.300 0.238 0.000 1.265 69 I CB 1.321 39.430 38.000 0.181 0.000 1.388 69 I HN 0.770 nan 8.210 nan 0.000 0.480 70 S N 5.275 121.127 115.700 0.254 0.000 2.819 70 S HA 0.890 5.359 4.470 -0.001 0.000 0.299 70 S C -0.926 173.860 174.600 0.311 0.000 1.192 70 S CA -1.164 57.164 58.200 0.212 0.000 0.847 70 S CB 2.364 65.650 63.200 0.144 0.000 1.224 70 S HN 0.768 nan 8.310 nan 0.000 0.537 71 R N -0.466 120.198 120.500 0.274 0.000 2.633 71 R HA 0.544 4.884 4.340 -0.001 0.000 0.255 71 R C -2.475 173.989 176.300 0.274 0.000 1.106 71 R CA -0.615 55.693 56.100 0.347 0.000 0.959 71 R CB 0.571 31.034 30.300 0.272 0.000 1.259 71 R HN 0.508 nan 8.270 nan 0.000 0.453 72 D N 1.602 122.233 120.400 0.385 0.000 2.352 72 D HA 0.147 4.787 4.640 -0.001 0.000 0.245 72 D C -0.075 176.304 176.300 0.131 0.000 1.224 72 D CA -0.240 53.892 54.000 0.219 0.000 0.879 72 D CB 0.770 41.728 40.800 0.263 0.000 1.057 72 D HN 0.515 nan 8.370 nan 0.000 0.491 73 N N 1.864 120.614 118.700 0.083 0.000 2.515 73 N HA -0.080 4.660 4.740 -0.001 0.000 0.185 73 N C 1.212 176.763 175.510 0.069 0.000 1.109 73 N CA 0.182 53.305 53.050 0.122 0.000 0.903 73 N CB 0.336 38.838 38.487 0.025 0.000 0.969 73 N HN 0.336 nan 8.380 nan 0.000 0.450 74 S N 0.834 116.551 115.700 0.029 0.000 2.345 74 S HA -0.075 4.395 4.470 -0.001 0.000 0.219 74 S C 1.055 175.634 174.600 -0.034 0.000 1.031 74 S CA 0.940 59.143 58.200 0.005 0.000 0.984 74 S CB -0.047 63.156 63.200 0.005 0.000 0.874 74 S HN 0.270 nan 8.310 nan 0.000 0.451 75 Q N 1.041 120.798 119.800 -0.072 0.000 2.462 75 Q HA 0.454 4.793 4.340 -0.001 0.000 0.395 75 Q C -0.538 175.281 176.000 -0.302 0.000 0.911 75 Q CA -0.197 55.521 55.803 -0.143 0.000 1.112 75 Q CB 0.583 29.258 28.738 -0.106 0.000 1.350 75 Q HN 0.282 nan 8.270 nan 0.000 0.407 76 S N 0.645 116.097 115.700 -0.414 0.000 3.348 76 S HA -0.195 4.275 4.470 -0.001 0.000 0.366 76 S C 0.237 173.966 174.600 -1.451 0.000 0.953 76 S CA 0.689 58.227 58.200 -1.104 0.000 1.255 76 S CB -1.377 61.288 63.200 -0.891 0.000 0.906 76 S HN 0.484 nan 8.310 nan 0.000 0.495 77 I N -0.008 120.049 120.570 -0.855 0.000 2.750 77 I HA 0.632 4.802 4.170 -0.001 0.000 0.308 77 I C 0.122 176.059 176.117 -0.299 0.000 1.016 77 I CA -1.036 59.887 61.300 -0.628 0.000 1.098 77 I CB 1.556 39.250 38.000 -0.509 0.000 1.279 77 I HN 0.155 nan 8.210 nan 0.000 0.454 78 L N 3.735 124.818 121.223 -0.235 0.000 2.334 78 L HA 0.556 4.896 4.340 -0.001 0.000 0.273 78 L C -1.281 175.505 176.870 -0.140 0.000 1.013 78 L CA -0.121 54.719 54.840 0.000 0.000 0.816 78 L CB 1.609 43.684 42.059 0.026 0.000 1.278 78 L HN 0.327 nan 8.230 nan 0.000 0.431 79 Y N 3.619 124.145 120.300 0.377 0.000 2.662 79 Y HA 0.756 5.305 4.550 -0.001 0.000 0.335 79 Y C -1.005 175.114 175.900 0.365 0.000 1.066 79 Y CA -0.875 57.424 58.100 0.333 0.000 1.116 79 Y CB 1.862 40.401 38.460 0.132 0.000 1.308 79 Y HN 0.446 nan 8.280 nan 0.000 0.502 80 L N 1.726 122.986 121.223 0.062 0.000 2.541 80 L HA 0.428 4.767 4.340 -0.001 0.000 0.266 80 L C -1.113 175.524 176.870 -0.389 0.000 0.966 80 L CA -0.361 54.210 54.840 -0.448 0.000 0.871 80 L CB 1.729 42.928 42.059 -1.434 0.000 1.232 80 L HN 0.682 nan 8.230 nan 0.000 0.408 81 Q N 3.630 123.283 119.800 -0.245 0.000 2.259 81 Q HA 0.855 5.195 4.340 -0.001 0.000 0.246 81 Q C -1.665 174.149 176.000 -0.311 0.000 0.920 81 Q CA -0.053 55.627 55.803 -0.206 0.000 0.895 81 Q CB 1.177 29.870 28.738 -0.075 0.000 1.220 81 Q HN 0.720 nan 8.270 nan 0.000 0.439 82 L N 1.413 122.707 121.223 0.118 0.000 2.830 82 L HA 0.633 4.972 4.340 -0.001 0.000 0.259 82 L C -0.963 175.967 176.870 0.100 0.000 0.926 82 L CA -0.479 54.444 54.840 0.140 0.000 0.993 82 L CB 1.637 43.777 42.059 0.134 0.000 1.589 82 L HN 0.709 nan 8.230 nan 0.000 0.460 83 R N 1.222 121.780 120.500 0.097 0.000 2.832 83 R HA 0.882 5.222 4.340 -0.001 0.000 0.271 83 R C 0.830 177.187 176.300 0.095 0.000 0.996 83 R CA 0.152 56.298 56.100 0.078 0.000 0.977 83 R CB 1.128 31.460 30.300 0.054 0.000 1.168 83 R HN 0.891 nan 8.270 nan 0.000 0.482 84 A N 0.421 123.290 122.820 0.083 0.000 1.958 84 A HA -0.116 4.204 4.320 -0.001 0.000 0.221 84 A C 2.197 179.844 177.584 0.104 0.000 1.178 84 A CA 2.654 54.747 52.037 0.093 0.000 0.642 84 A CB -0.930 18.117 19.000 0.078 0.000 0.816 84 A HN 1.468 nan 8.150 nan 0.000 0.453 85 E N 0.000 120.255 120.200 0.092 0.000 2.516 85 E HA -0.071 4.278 4.350 -0.001 0.000 0.199 85 E C 1.062 177.738 176.600 0.127 0.000 1.069 85 E CA 1.093 57.549 56.400 0.094 0.000 0.876 85 E CB -0.672 29.070 29.700 0.070 0.000 0.843 85 E HN 0.770 nan 8.360 nan 0.000 0.530 86 D N -0.436 120.063 120.400 0.165 0.000 2.379 86 D HA 0.067 4.707 4.640 -0.001 0.000 0.208 86 D C 0.056 176.529 176.300 0.287 0.000 1.065 86 D CA 0.073 54.231 54.000 0.264 0.000 0.848 86 D CB 0.430 41.419 40.800 0.315 0.000 0.949 86 D HN 0.180 nan 8.370 nan 0.000 0.509 87 S N 0.974 116.791 115.700 0.194 0.000 2.555 87 S HA 0.379 4.849 4.470 -0.001 0.000 0.293 87 S C 0.345 175.046 174.600 0.168 0.000 1.248 87 S CA -0.089 58.218 58.200 0.179 0.000 1.096 87 S CB 0.663 63.948 63.200 0.142 0.000 0.881 87 S HN 0.398 nan 8.310 nan 0.000 0.498 88 A N 3.794 126.741 122.820 0.211 0.000 2.799 88 A HA 0.754 5.074 4.320 -0.001 0.000 0.308 88 A C -0.906 176.724 177.584 0.076 0.000 1.108 88 A CA -0.848 51.230 52.037 0.067 0.000 0.600 88 A CB 0.761 19.681 19.000 -0.132 0.000 1.452 88 A HN 0.505 nan 8.150 nan 0.000 0.617 89 T N 0.631 115.115 114.554 -0.116 0.000 2.848 89 T HA 0.645 4.994 4.350 -0.001 0.000 0.285 89 T C -1.790 172.691 174.700 -0.366 0.000 0.995 89 T CA 0.127 62.158 62.100 -0.116 0.000 0.970 89 T CB 0.633 69.400 68.868 -0.169 0.000 0.976 89 T HN 0.368 nan 8.240 nan 0.000 0.441 90 Y N 1.816 121.982 120.300 -0.224 0.000 2.352 90 Y HA 0.545 5.094 4.550 -0.001 0.000 0.339 90 Y C -0.628 175.285 175.900 0.022 0.000 0.992 90 Y CA -1.047 57.024 58.100 -0.047 0.000 1.100 90 Y CB 1.064 39.523 38.460 -0.002 0.000 1.192 90 Y HN 0.553 nan 8.280 nan 0.000 0.458 91 Y N 1.968 122.556 120.300 0.480 0.000 2.335 91 Y HA 0.450 4.999 4.550 -0.001 0.000 0.338 91 Y C 0.044 175.989 175.900 0.074 0.000 0.977 91 Y CA -1.745 56.547 58.100 0.320 0.000 1.114 91 Y CB 1.081 39.771 38.460 0.384 0.000 1.182 91 Y HN 0.693 nan 8.280 nan 0.000 0.463 92 c N 2.286 120.835 118.600 -0.085 0.000 2.388 92 c HA 0.920 5.490 4.570 -0.001 0.000 0.362 92 c C -0.150 173.683 174.090 -0.429 0.000 1.266 92 c CA -1.096 54.857 56.329 -0.628 0.000 2.028 92 c CB -0.357 41.604 42.510 -0.915 0.000 2.440 92 c HN 0.565 nan 8.230 nan 0.000 0.547 93 V N 3.680 123.222 119.914 -0.620 0.000 2.656 93 V HA 0.493 4.613 4.120 -0.001 0.000 0.307 93 V C 0.217 175.941 176.094 -0.617 0.000 1.051 93 V CA -0.620 61.207 62.300 -0.787 0.000 0.893 93 V CB 1.608 32.514 31.823 -1.528 0.000 0.999 93 V HN 0.917 nan 8.190 nan 0.000 0.426 94 R N 2.797 123.014 120.500 -0.471 0.000 2.399 94 R HA 0.116 4.455 4.340 -0.001 0.000 0.324 94 R C -0.002 176.119 176.300 -0.299 0.000 1.030 94 R CA 0.108 55.987 56.100 -0.367 0.000 0.984 94 R CB 0.207 30.189 30.300 -0.529 0.000 0.961 94 R HN 0.826 nan 8.270 nan 0.000 0.433 95 D N 2.406 122.719 120.400 -0.145 0.000 2.430 95 D HA 0.028 4.668 4.640 -0.001 0.000 0.285 95 D C -0.041 176.282 176.300 0.038 0.000 1.210 95 D CA -0.277 53.732 54.000 0.017 0.000 1.080 95 D CB 0.645 41.553 40.800 0.180 0.000 1.134 95 D HN 0.399 nan 8.370 nan 0.000 0.562 96 K N -1.047 119.306 120.400 -0.079 0.000 2.286 96 K HA 0.351 4.671 4.320 -0.001 0.000 0.256 96 K C 0.025 176.481 176.600 -0.241 0.000 0.999 96 K CA -0.260 55.878 56.287 -0.248 0.000 0.908 96 K CB 0.497 32.681 32.500 -0.526 0.000 0.981 96 K HN 0.329 nan 8.250 nan 0.000 0.500 97 G N -0.371 108.309 108.800 -0.201 0.000 2.949 97 G HA2 0.244 4.204 3.960 -0.001 0.000 0.285 97 G HA3 0.244 4.204 3.960 -0.001 0.000 0.285 97 G C -0.267 174.379 174.900 -0.423 0.000 1.395 97 G CA -0.713 44.223 45.100 -0.273 0.000 0.901 97 G HN 0.568 nan 8.290 nan 0.000 0.519 98 S N -0.989 114.273 115.700 -0.731 0.000 2.603 98 S HA 0.033 4.503 4.470 -0.001 0.000 0.229 98 S C 0.800 174.872 174.600 -0.880 0.000 0.972 98 S CA 0.846 58.563 58.200 -0.806 0.000 0.935 98 S CB -0.391 62.227 63.200 -0.969 0.000 0.769 98 S HN 0.570 nan 8.310 nan 0.000 0.536 99 Y N -2.129 118.094 120.300 -0.128 0.000 2.784 99 Y HA 0.462 5.012 4.550 -0.000 0.000 0.267 99 Y C 0.525 176.396 175.900 -0.049 0.000 1.117 99 Y CA -0.912 57.148 58.100 -0.067 0.000 1.231 99 Y CB 0.449 38.885 38.460 -0.040 0.000 1.441 99 Y HN 0.160 nan 8.280 nan 0.000 0.469 100 F N -0.780 119.145 119.950 -0.041 0.000 2.216 100 F HA -0.238 4.288 4.527 -0.001 0.000 0.278 100 F C 1.080 176.927 175.800 0.079 0.000 0.643 100 F CA -0.062 57.898 58.000 -0.066 0.000 1.931 100 F CB -1.140 37.843 39.000 -0.028 0.000 2.406 100 F HN 0.099 nan 8.300 nan 0.000 0.291 101 A N -1.332 121.582 122.820 0.156 0.000 1.920 101 A HA 0.244 4.564 4.320 -0.001 0.000 0.209 101 A C 0.332 177.947 177.584 0.052 0.000 1.229 101 A CA 0.708 52.806 52.037 0.102 0.000 0.671 101 A CB -0.197 18.771 19.000 -0.053 0.000 0.886 101 A HN 0.273 nan 8.150 nan 0.000 0.461 102 Y N -0.181 120.139 120.300 0.033 0.000 2.436 102 Y HA 0.325 4.875 4.550 -0.001 0.000 0.343 102 Y C -0.445 175.468 175.900 0.023 0.000 1.008 102 Y CA -0.413 57.698 58.100 0.018 0.000 1.241 102 Y CB 0.250 38.610 38.460 -0.166 0.000 1.153 102 Y HN 0.366 nan 8.280 nan 0.000 0.521 103 W N 1.282 122.548 121.300 -0.057 0.000 2.736 103 W HA 0.713 5.372 4.660 -0.001 0.000 0.355 103 W C 0.390 176.909 176.519 -0.000 0.000 1.102 103 W CA -1.567 55.730 57.345 -0.079 0.000 1.164 103 W CB 0.700 30.047 29.460 -0.187 0.000 1.422 103 W HN 0.572 nan 8.180 nan 0.000 0.572 104 G N 0.244 109.230 108.800 0.310 0.000 2.568 104 G HA2 0.324 4.283 3.960 -0.001 0.000 0.293 104 G HA3 0.324 4.283 3.960 -0.001 0.000 0.293 104 G C 0.437 175.552 174.900 0.358 0.000 1.347 104 G CA -0.435 44.822 45.100 0.261 0.000 1.039 104 G HN 0.447 nan 8.290 nan 0.000 0.523 105 Q N -0.640 119.335 119.800 0.291 0.000 2.389 105 Q HA 0.243 4.582 4.340 -0.001 0.000 0.204 105 Q C 0.933 177.191 176.000 0.429 0.000 0.944 105 Q CA 0.923 56.906 55.803 0.300 0.000 0.908 105 Q CB -0.197 28.640 28.738 0.164 0.000 1.002 105 Q HN 1.766 nan 8.270 nan 0.000 0.493 106 G N 0.559 109.557 108.800 0.331 0.000 2.719 106 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.686 106 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.686 106 G C -1.057 173.836 174.900 -0.012 0.000 1.201 106 G CA -0.119 44.947 45.100 -0.057 0.000 0.768 106 G HN 0.313 nan 8.290 nan 0.000 0.629 107 T N 0.416 114.974 114.554 0.007 0.000 2.829 107 T HA 0.710 5.059 4.350 -0.001 0.000 0.280 107 T C 0.347 175.079 174.700 0.054 0.000 0.999 107 T CA 0.504 62.631 62.100 0.045 0.000 0.983 107 T CB 1.613 70.526 68.868 0.075 0.000 0.968 107 T HN 0.990 nan 8.240 nan 0.000 0.446 108 T N 3.474 118.047 114.554 0.032 0.000 2.837 108 T HA 0.638 4.987 4.350 -0.001 0.000 0.285 108 T C -0.939 173.790 174.700 0.048 0.000 0.984 108 T CA -0.360 61.766 62.100 0.045 0.000 1.049 108 T CB 0.573 69.445 68.868 0.006 0.000 0.947 108 T HN 0.433 nan 8.240 nan 0.000 0.472 109 V N 4.547 124.521 119.914 0.099 0.000 2.483 109 V HA 0.472 4.592 4.120 -0.001 0.000 0.297 109 V C -0.155 175.990 176.094 0.086 0.000 1.027 109 V CA -0.673 61.662 62.300 0.058 0.000 0.855 109 V CB 2.285 34.102 31.823 -0.009 0.000 0.995 109 V HN 0.979 nan 8.190 nan 0.000 0.424 110 T N 4.415 119.001 114.554 0.054 0.000 2.833 110 T HA 0.371 4.720 4.350 -0.001 0.000 0.297 110 T C -0.297 174.464 174.700 0.102 0.000 1.015 110 T CA -0.332 61.820 62.100 0.086 0.000 0.963 110 T CB 1.248 70.150 68.868 0.056 0.000 0.955 110 T HN 0.348 nan 8.240 nan 0.000 0.449 111 V N 3.436 123.418 119.914 0.113 0.000 2.356 111 V HA 0.656 4.776 4.120 -0.001 0.000 0.258 111 V C 0.436 176.593 176.094 0.106 0.000 1.065 111 V CA -0.249 62.110 62.300 0.098 0.000 0.935 111 V CB 0.250 32.134 31.823 0.101 0.000 1.061 111 V HN 0.893 nan 8.190 nan 0.000 0.484 112 S N 2.889 118.644 115.700 0.093 0.000 2.578 112 S HA 0.563 5.032 4.470 -0.001 0.000 0.285 112 S C 0.971 175.589 174.600 0.030 0.000 1.126 112 S CA 0.189 58.434 58.200 0.076 0.000 0.878 112 S CB 1.426 64.708 63.200 0.136 0.000 1.091 112 S HN 0.934 nan 8.310 nan 0.000 0.450 113 S N 2.895 118.583 115.700 -0.021 0.000 2.359 113 S HA 0.401 4.871 4.470 -0.001 0.000 0.224 113 S C 1.301 175.875 174.600 -0.044 0.000 1.035 113 S CA 1.497 59.663 58.200 -0.057 0.000 1.018 113 S CB -1.199 nan 63.200 nan 0.000 0.876 113 S HN 2.217 nan 8.310 nan 0.000 0.448 114 A N 0.876 123.650 122.820 -0.076 0.000 2.512 114 A HA -0.010 4.310 4.320 -0.001 0.000 0.247 114 A C 0.340 177.843 177.584 -0.136 0.000 1.210 114 A CA 0.835 52.765 52.037 -0.179 0.000 1.164 114 A CB -0.362 18.423 19.000 -0.358 0.000 0.909 114 A HN 0.652 nan 8.150 nan 0.000 0.429 115 K N 0.643 120.937 120.400 -0.176 0.000 2.185 115 K HA 0.351 4.671 4.320 -0.001 0.000 0.271 115 K C -0.090 176.526 176.600 0.028 0.000 1.013 115 K CA 0.163 56.412 56.287 -0.064 0.000 0.943 115 K CB 0.476 32.937 32.500 -0.066 0.000 0.998 115 K HN 0.774 nan 8.250 nan 0.000 0.468 116 T N 1.850 116.475 114.554 0.119 0.000 2.743 116 T HA 0.258 4.607 4.350 -0.001 0.000 0.293 116 T C -0.564 174.247 174.700 0.184 0.000 0.945 116 T CA -0.799 61.431 62.100 0.217 0.000 1.030 116 T CB 0.843 69.790 68.868 0.132 0.000 0.912 116 T HN 0.583 nan 8.240 nan 0.000 0.483 117 T N 2.344 117.073 114.554 0.291 0.000 2.937 117 T HA 0.501 4.851 4.350 -0.001 0.000 0.297 117 T C -2.979 171.958 174.700 0.395 0.000 0.991 117 T CA -1.970 60.279 62.100 0.248 0.000 0.990 117 T CB 1.836 70.795 68.868 0.152 0.000 0.991 117 T HN 0.248 nan 8.240 nan 0.000 0.440 118 P HA 0.253 nan 4.420 nan 0.000 0.271 118 P C -2.619 174.780 177.300 0.165 0.000 1.238 118 P CA -1.105 62.241 63.100 0.410 0.000 0.794 118 P CB -0.364 31.480 31.700 0.240 0.000 0.959 119 P HA 0.200 nan 4.420 nan 0.000 0.280 119 P C -0.631 176.646 177.300 -0.038 0.000 1.272 119 P CA -0.480 62.637 63.100 0.028 0.000 0.819 119 P CB 0.840 32.453 31.700 -0.145 0.000 1.122 120 S N -0.262 115.398 115.700 -0.067 0.000 2.456 120 S HA 0.428 4.898 4.470 -0.001 0.000 0.316 120 S C -0.476 173.843 174.600 -0.468 0.000 1.089 120 S CA -0.561 57.485 58.200 -0.257 0.000 1.101 120 S CB 0.178 63.286 63.200 -0.153 0.000 0.995 120 S HN 0.138 nan 8.310 nan 0.000 0.468 121 V N 5.751 125.305 119.914 -0.599 0.000 2.435 121 V HA 0.549 4.669 4.120 -0.001 0.000 0.290 121 V C -1.269 174.435 176.094 -0.650 0.000 1.030 121 V CA -0.506 61.508 62.300 -0.476 0.000 0.881 121 V CB 0.772 32.430 31.823 -0.274 0.000 0.983 121 V HN 0.792 nan 8.190 nan 0.000 0.445 122 Y N 4.916 125.230 120.300 0.023 0.000 2.492 122 Y HA 0.549 5.098 4.550 -0.001 0.000 0.346 122 Y C -2.459 173.476 175.900 0.057 0.000 0.997 122 Y CA -3.021 55.101 58.100 0.036 0.000 1.025 122 Y CB 2.398 40.881 38.460 0.039 0.000 1.263 122 Y HN 0.410 nan 8.280 nan 0.000 0.454 123 P HA 0.149 nan 4.420 nan 0.000 0.282 123 P C -0.860 176.541 177.300 0.169 0.000 1.262 123 P CA -0.264 62.950 63.100 0.191 0.000 0.773 123 P CB 1.096 32.892 31.700 0.161 0.000 0.879 124 L N 3.603 124.931 121.223 0.175 0.000 2.328 124 L HA 0.403 4.743 4.340 -0.001 0.000 0.280 124 L C 0.842 177.775 176.870 0.105 0.000 1.111 124 L CA -0.463 54.457 54.840 0.133 0.000 0.909 124 L CB -0.554 41.590 42.059 0.143 0.000 1.277 124 L HN 0.401 nan 8.230 nan 0.000 0.433 125 A N 6.271 129.138 122.820 0.080 0.000 2.292 125 A HA 0.834 5.154 4.320 -0.001 0.000 0.319 125 A C -1.684 175.924 177.584 0.041 0.000 1.206 125 A CA -0.961 51.111 52.037 0.058 0.000 0.835 125 A CB 0.305 19.337 19.000 0.054 0.000 1.164 125 A HN 0.531 nan 8.150 nan 0.000 0.505 126 P HA 0.380 nan 4.420 nan 0.000 0.330 126 P C 0.773 178.084 177.300 0.018 0.000 1.377 126 P CA 0.830 63.944 63.100 0.023 0.000 0.793 126 P CB 0.385 32.095 31.700 0.017 0.000 1.813 127 G N -1.554 107.254 108.800 0.013 0.000 3.038 127 G HA2 0.211 4.170 3.960 -0.001 0.000 0.168 127 G HA3 0.211 4.170 3.960 -0.001 0.000 0.168 127 G C 0.055 174.960 174.900 0.008 0.000 1.559 127 G CA 0.109 45.215 45.100 0.011 0.000 0.990 127 G HN 0.505 nan 8.290 nan 0.000 0.765 132 T N 0.225 114.778 114.554 -0.002 0.000 2.895 132 T HA 0.554 4.904 4.350 -0.001 0.000 0.386 132 T C 1.214 175.911 174.700 -0.004 0.000 1.112 132 T CA 2.069 64.168 62.100 -0.002 0.000 1.070 132 T CB -1.010 67.858 68.868 -0.000 0.000 1.319 132 T HN 2.412 nan 8.240 nan 0.000 0.519 133 N N -0.783 117.915 118.700 -0.003 0.000 2.889 133 N HA -0.009 4.730 4.740 -0.001 0.000 0.286 133 N C 1.168 176.673 175.510 -0.009 0.000 1.721 133 N CA 1.427 54.474 53.050 -0.005 0.000 1.506 133 N CB -1.834 36.652 38.487 -0.003 0.000 0.882 133 N HN 1.633 nan 8.380 nan 0.000 0.501 134 S N 0.747 116.441 115.700 -0.010 0.000 2.392 134 S HA -0.117 4.353 4.470 -0.001 0.000 0.232 134 S C 0.959 175.547 174.600 -0.019 0.000 1.041 134 S CA 1.983 60.175 58.200 -0.013 0.000 1.026 134 S CB -0.184 63.008 63.200 -0.012 0.000 0.845 134 S HN 0.821 nan 8.310 nan 0.000 0.465 135 M N 2.377 121.966 119.600 -0.019 0.000 2.289 135 M HA 0.416 4.896 4.480 -0.001 0.000 0.354 135 M C -0.646 175.638 176.300 -0.026 0.000 1.210 135 M CA -0.983 54.300 55.300 -0.028 0.000 1.174 135 M CB 0.231 32.815 32.600 -0.027 0.000 1.297 135 M HN 0.039 nan 8.290 nan 0.000 0.423 136 V N 4.902 124.797 119.914 -0.032 0.000 2.530 136 V HA 0.468 4.588 4.120 -0.001 0.000 0.282 136 V C -0.135 175.932 176.094 -0.044 0.000 1.048 136 V CA 0.171 62.453 62.300 -0.029 0.000 0.997 136 V CB 1.158 32.966 31.823 -0.026 0.000 0.987 136 V HN 0.892 nan 8.190 nan 0.000 0.477 137 T N 8.475 123.011 114.554 -0.030 0.000 2.779 137 T HA 0.629 4.979 4.350 -0.001 0.000 0.280 137 T C -0.400 174.282 174.700 -0.031 0.000 0.987 137 T CA -0.404 61.673 62.100 -0.038 0.000 0.966 137 T CB 0.946 69.816 68.868 0.004 0.000 0.933 137 T HN 0.593 nan 8.240 nan 0.000 0.442 138 L N 1.369 122.544 121.223 -0.079 0.000 2.322 138 L HA 0.994 5.333 4.340 -0.001 0.000 0.269 138 L C 0.506 177.378 176.870 0.002 0.000 1.012 138 L CA -1.181 53.635 54.840 -0.039 0.000 0.815 138 L CB 1.558 43.577 42.059 -0.067 0.000 1.295 138 L HN 0.781 nan 8.230 nan 0.000 0.438 139 G N -0.762 108.122 108.800 0.140 0.000 2.642 139 G HA2 0.567 4.526 3.960 -0.001 0.000 0.293 139 G HA3 0.567 4.526 3.960 -0.001 0.000 0.293 139 G C -2.021 173.120 174.900 0.402 0.000 1.341 139 G CA -0.436 44.832 45.100 0.280 0.000 0.916 139 G HN 0.646 nan 8.290 nan 0.000 0.474 140 c N 1.484 120.352 118.600 0.447 0.000 2.340 140 c HA 0.642 5.212 4.570 -0.001 0.000 0.323 140 c C -0.222 173.980 174.090 0.186 0.000 1.260 140 c CA -0.741 55.749 56.329 0.269 0.000 1.464 140 c CB 0.158 42.717 42.510 0.082 0.000 2.156 140 c HN 0.648 nan 8.230 nan 0.000 0.476 141 L N 7.387 128.700 121.223 0.150 0.000 2.264 141 L HA 0.525 4.864 4.340 -0.001 0.000 0.287 141 L C -0.633 176.292 176.870 0.092 0.000 1.039 141 L CA 0.006 54.930 54.840 0.140 0.000 0.829 141 L CB 1.111 43.273 42.059 0.171 0.000 1.211 141 L HN 0.559 nan 8.230 nan 0.000 0.427 142 V N 4.740 124.707 119.914 0.088 0.000 2.294 142 V HA 0.367 4.486 4.120 -0.001 0.000 0.272 142 V C 0.088 176.311 176.094 0.215 0.000 1.027 142 V CA -0.750 61.580 62.300 0.050 0.000 0.823 142 V CB 0.840 32.619 31.823 -0.073 0.000 1.030 142 V HN 0.745 nan 8.190 nan 0.000 0.457 143 K N 3.275 123.777 120.400 0.171 0.000 2.259 143 K HA 0.769 5.089 4.320 -0.001 0.000 0.252 143 K C 0.378 177.094 176.600 0.193 0.000 0.936 143 K CA 0.069 56.471 56.287 0.192 0.000 0.810 143 K CB 1.919 34.511 32.500 0.154 0.000 1.143 143 K HN 1.146 nan 8.250 nan 0.000 0.427 144 G N 3.067 111.946 108.800 0.131 0.000 2.473 144 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.289 144 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.289 144 G C -0.999 173.995 174.900 0.156 0.000 1.084 144 G CA 0.595 45.747 45.100 0.087 0.000 1.215 144 G HN 0.807 nan 8.290 nan 0.000 0.527 145 Y N -1.866 118.457 120.300 0.037 0.000 2.644 145 Y HA 0.885 5.435 4.550 -0.001 0.000 0.338 145 Y C -0.669 175.383 175.900 0.253 0.000 1.119 145 Y CA -2.797 55.285 58.100 -0.030 0.000 1.060 145 Y CB 1.515 39.687 38.460 -0.480 0.000 1.294 145 Y HN 0.622 nan 8.280 nan 0.000 0.472 146 F N 2.181 122.348 119.950 0.362 0.000 2.680 146 F HA 0.545 5.072 4.527 -0.001 0.000 0.315 146 F C -2.984 173.104 175.800 0.481 0.000 1.099 146 F CA -1.482 56.742 58.000 0.372 0.000 1.033 146 F CB 2.216 41.272 39.000 0.092 0.000 1.285 146 F HN 0.445 nan 8.300 nan 0.000 0.457 147 P HA 0.298 nan 4.420 nan 0.000 0.336 147 P C -1.054 176.276 177.300 0.050 0.000 1.288 147 P CA -0.185 62.508 63.100 -0.680 0.000 0.766 147 P CB 1.218 32.387 31.700 -0.885 0.000 1.461 148 E N -0.086 120.054 120.200 -0.101 0.000 2.349 148 E HA 0.324 4.674 4.350 -0.001 0.000 0.262 148 E C -1.833 174.763 176.600 -0.008 0.000 1.088 148 E CA -1.145 55.240 56.400 -0.024 0.000 0.899 148 E CB 0.075 29.622 29.700 -0.256 0.000 1.044 148 E HN 0.415 nan 8.360 nan 0.000 0.420 149 P HA 0.315 nan 4.420 nan 0.000 0.293 149 P C -0.998 176.320 177.300 0.030 0.000 1.305 149 P CA -0.629 62.480 63.100 0.016 0.000 0.874 149 P CB 1.136 32.826 31.700 -0.017 0.000 1.288 150 V N -4.482 115.387 119.914 -0.076 0.000 2.769 150 V HA 0.656 4.776 4.120 -0.001 0.000 0.312 150 V C -0.183 175.824 176.094 -0.144 0.000 1.061 150 V CA -0.533 61.659 62.300 -0.180 0.000 0.931 150 V CB 1.308 32.815 31.823 -0.527 0.000 1.010 150 V HN 0.536 nan 8.190 nan 0.000 0.433 151 T N 2.867 117.343 114.554 -0.129 0.000 2.806 151 T HA 0.635 4.985 4.350 -0.001 0.000 0.290 151 T C -0.781 173.819 174.700 -0.166 0.000 0.966 151 T CA -0.076 61.955 62.100 -0.116 0.000 1.060 151 T CB 0.980 69.797 68.868 -0.084 0.000 0.927 151 T HN 0.783 nan 8.240 nan 0.000 0.485 152 V N 5.461 125.275 119.914 -0.166 0.000 2.569 152 V HA 0.704 4.823 4.120 -0.001 0.000 0.301 152 V C -0.076 175.873 176.094 -0.240 0.000 1.044 152 V CA -0.505 61.647 62.300 -0.247 0.000 0.874 152 V CB 2.101 33.776 31.823 -0.247 0.000 1.002 152 V HN 1.155 nan 8.190 nan 0.000 0.424 153 T N 0.995 115.356 114.554 -0.322 0.000 2.816 153 T HA 0.697 5.047 4.350 -0.001 0.000 0.299 153 T C -1.450 173.028 174.700 -0.370 0.000 1.230 153 T CA -0.775 61.183 62.100 -0.236 0.000 1.007 153 T CB 1.696 70.525 68.868 -0.065 0.000 1.289 153 T HN 0.384 nan 8.240 nan 0.000 0.508 154 W N 0.178 121.466 121.300 -0.020 0.000 2.627 154 W HA 0.639 5.299 4.660 -0.001 0.000 0.339 154 W C 0.358 176.868 176.519 -0.015 0.000 1.058 154 W CA -0.229 57.107 57.345 -0.016 0.000 1.223 154 W CB 0.529 29.979 29.460 -0.017 0.000 1.389 154 W HN 1.000 nan 8.180 nan 0.000 0.541 155 N N 1.895 120.723 118.700 0.214 0.000 2.667 155 N HA -0.245 4.495 4.740 -0.001 0.000 0.263 155 N C 0.083 175.633 175.510 0.067 0.000 1.038 155 N CA 1.172 54.294 53.050 0.120 0.000 0.749 155 N CB -0.717 37.840 38.487 0.116 0.000 0.892 155 N HN 0.539 nan 8.380 nan 0.000 0.546 156 S N -0.340 115.380 115.700 0.032 0.000 3.486 156 S HA -0.196 4.273 4.470 -0.001 0.000 0.371 156 S C 1.452 176.062 174.600 0.016 0.000 1.001 156 S CA 1.718 59.923 58.200 0.009 0.000 1.164 156 S CB -1.505 61.700 63.200 0.008 0.000 0.911 156 S HN 1.339 nan 8.310 nan 0.000 0.472 157 G N -1.098 107.720 108.800 0.029 0.000 2.179 157 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.260 157 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.260 157 G C 0.976 175.906 174.900 0.051 0.000 0.977 157 G CA 1.260 46.382 45.100 0.037 0.000 0.641 157 G HN 1.460 nan 8.290 nan 0.000 0.533 158 S N -0.869 114.866 115.700 0.058 0.000 2.402 158 S HA 0.519 4.989 4.470 -0.001 0.000 0.229 158 S C 1.828 176.460 174.600 0.055 0.000 1.021 158 S CA 2.154 60.383 58.200 0.048 0.000 0.974 158 S CB -0.343 62.883 63.200 0.043 0.000 0.800 158 S HN 2.039 nan 8.310 nan 0.000 0.484 159 L N 2.369 123.650 121.223 0.098 0.000 2.389 159 L HA 0.709 5.048 4.340 -0.001 0.000 0.265 159 L C 1.285 178.212 176.870 0.096 0.000 1.167 159 L CA 0.225 55.115 54.840 0.083 0.000 1.045 159 L CB -0.600 41.522 42.059 0.105 0.000 1.351 159 L HN 0.411 nan 8.230 nan 0.000 0.419 160 S N -0.812 114.913 115.700 0.043 0.000 2.441 160 S HA 0.043 4.513 4.470 -0.001 0.000 0.224 160 S C 1.258 175.852 174.600 -0.011 0.000 1.043 160 S CA 0.726 58.947 58.200 0.034 0.000 0.948 160 S CB -0.032 63.180 63.200 0.019 0.000 0.810 160 S HN 0.706 nan 8.310 nan 0.000 0.504 161 S N 0.876 116.553 115.700 -0.039 0.000 2.549 161 S HA 0.437 4.906 4.470 -0.001 0.000 0.286 161 S C 1.205 175.724 174.600 -0.135 0.000 1.314 161 S CA 0.528 58.683 58.200 -0.075 0.000 1.062 161 S CB 0.212 63.373 63.200 -0.065 0.000 0.865 161 S HN 0.885 nan 8.310 nan 0.000 0.498 162 G N 2.568 111.259 108.800 -0.181 0.000 2.225 162 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.267 162 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.267 162 G C 0.013 174.678 174.900 -0.392 0.000 1.024 162 G CA 0.257 45.180 45.100 -0.295 0.000 0.784 162 G HN 0.756 nan 8.290 nan 0.000 0.507 163 V N 0.700 120.446 119.914 -0.280 0.000 2.567 163 V HA 0.558 4.677 4.120 -0.001 0.000 0.289 163 V C 0.199 176.184 176.094 -0.181 0.000 1.049 163 V CA -0.779 61.421 62.300 -0.166 0.000 0.969 163 V CB 1.666 33.547 31.823 0.096 0.000 0.995 163 V HN 0.352 nan 8.190 nan 0.000 0.471 164 H N 1.799 120.850 119.070 -0.032 0.000 2.569 164 H HA 0.368 4.924 4.556 -0.001 0.000 0.247 164 H C -0.170 174.966 175.328 -0.320 0.000 1.346 164 H CA -0.410 55.500 56.048 -0.230 0.000 1.502 164 H CB 1.159 30.765 29.762 -0.259 0.000 1.512 164 H HN 0.600 nan 8.280 nan 0.000 0.502 165 T N 3.324 117.820 114.554 -0.098 0.000 2.806 165 T HA 0.331 4.680 4.350 -0.001 0.000 0.290 165 T C 0.387 174.952 174.700 -0.224 0.000 0.966 165 T CA -0.251 61.810 62.100 -0.066 0.000 1.060 165 T CB 0.423 69.309 68.868 0.029 0.000 0.927 165 T HN 0.111 nan 8.240 nan 0.000 0.485 166 F N 3.451 123.454 119.950 0.088 0.000 2.378 166 F HA 0.458 4.985 4.527 -0.000 0.000 0.325 166 F C -1.806 174.021 175.800 0.046 0.000 1.097 166 F CA -2.651 55.383 58.000 0.058 0.000 1.079 166 F CB 0.306 39.339 39.000 0.055 0.000 1.240 166 F HN 0.318 nan 8.300 nan 0.000 0.519 167 P HA 0.251 nan 4.420 nan 0.000 0.280 167 P C -0.870 176.504 177.300 0.124 0.000 1.244 167 P CA -0.468 62.704 63.100 0.120 0.000 0.784 167 P CB 0.628 32.380 31.700 0.086 0.000 0.913 168 A N 3.166 126.028 122.820 0.069 0.000 2.507 168 A HA 0.246 4.566 4.320 -0.001 0.000 0.235 168 A C 0.008 177.645 177.584 0.088 0.000 1.070 168 A CA 0.070 52.150 52.037 0.071 0.000 0.768 168 A CB -0.101 18.858 19.000 -0.070 0.000 1.011 168 A HN 0.407 nan 8.150 nan 0.000 0.502 169 V N 2.644 122.648 119.914 0.149 0.000 2.459 169 V HA 0.319 4.439 4.120 -0.001 0.000 0.295 169 V C -0.282 175.974 176.094 0.270 0.000 1.029 169 V CA -0.537 61.861 62.300 0.164 0.000 0.874 169 V CB 1.360 33.239 31.823 0.094 0.000 0.985 169 V HN 0.785 nan 8.190 nan 0.000 0.438 170 L N 5.142 126.536 121.223 0.285 0.000 2.281 170 L HA 0.506 4.845 4.340 -0.001 0.000 0.285 170 L C -0.233 176.652 176.870 0.025 0.000 1.074 170 L CA 0.792 55.728 54.840 0.160 0.000 0.817 170 L CB 0.786 42.954 42.059 0.181 0.000 1.168 170 L HN 0.769 nan 8.230 nan 0.000 0.434 171 Q N 3.354 123.122 119.800 -0.053 0.000 2.263 171 Q HA 0.219 4.558 4.340 -0.001 0.000 0.262 171 Q C -0.274 175.671 176.000 -0.092 0.000 0.984 171 Q CA -0.314 55.460 55.803 -0.049 0.000 0.813 171 Q CB 1.700 30.427 28.738 -0.019 0.000 1.299 171 Q HN 0.755 nan 8.270 nan 0.000 0.428 172 S N 2.454 118.102 115.700 -0.086 0.000 3.682 172 S HA -0.271 4.198 4.470 -0.001 0.000 0.354 172 S C 0.170 174.669 174.600 -0.169 0.000 1.034 172 S CA 2.148 60.285 58.200 -0.104 0.000 1.084 172 S CB -2.052 61.098 63.200 -0.083 0.000 0.903 172 S HN 1.208 nan 8.310 nan 0.000 0.470 173 D N -1.234 119.042 120.400 -0.207 0.000 2.708 173 D HA -0.166 4.473 4.640 -0.001 0.000 0.236 173 D C -0.150 175.881 176.300 -0.448 0.000 1.146 173 D CA 1.490 55.284 54.000 -0.343 0.000 0.662 173 D CB -1.706 38.881 40.800 -0.354 0.000 1.059 173 D HN 0.696 nan 8.370 nan 0.000 0.428 174 L N -1.374 119.632 121.223 -0.361 0.000 2.506 174 L HA 0.696 5.035 4.340 -0.001 0.000 0.257 174 L C -1.041 175.640 176.870 -0.316 0.000 0.964 174 L CA -0.916 53.742 54.840 -0.303 0.000 0.836 174 L CB 2.171 44.126 42.059 -0.173 0.000 1.384 174 L HN 0.317 nan 8.230 nan 0.000 0.410 175 Y N 0.530 120.724 120.300 -0.177 0.000 2.487 175 Y HA 0.684 5.234 4.550 -0.001 0.000 0.337 175 Y C 0.361 176.015 175.900 -0.410 0.000 1.076 175 Y CA -0.740 57.160 58.100 -0.333 0.000 1.115 175 Y CB 2.277 40.403 38.460 -0.556 0.000 1.235 175 Y HN 0.352 nan 8.280 nan 0.000 0.468 176 T N 3.469 118.041 114.554 0.030 0.000 3.041 176 T HA 0.691 5.041 4.350 -0.001 0.000 0.321 176 T C -1.656 173.165 174.700 0.201 0.000 1.184 176 T CA -0.615 61.567 62.100 0.137 0.000 1.050 176 T CB 0.773 69.698 68.868 0.095 0.000 1.159 176 T HN 0.503 nan 8.240 nan 0.000 0.469 177 L N 0.798 122.182 121.223 0.269 0.000 2.389 177 L HA 1.027 5.367 4.340 -0.001 0.000 0.249 177 L C -0.302 176.686 176.870 0.197 0.000 1.083 177 L CA -1.023 53.947 54.840 0.216 0.000 0.876 177 L CB 1.208 43.414 42.059 0.245 0.000 1.489 177 L HN 0.568 nan 8.230 nan 0.000 0.412 178 S N -1.452 114.403 115.700 0.259 0.000 2.677 178 S HA 0.862 5.332 4.470 -0.001 0.000 0.304 178 S C -0.561 174.306 174.600 0.444 0.000 1.108 178 S CA -0.742 57.637 58.200 0.297 0.000 0.944 178 S CB 1.565 64.887 63.200 0.203 0.000 1.127 178 S HN 0.763 nan 8.310 nan 0.000 0.511 179 S N 1.317 117.266 115.700 0.416 0.000 2.789 179 S HA 0.616 5.085 4.470 -0.001 0.000 0.286 179 S C -0.663 174.341 174.600 0.673 0.000 1.153 179 S CA -0.588 57.913 58.200 0.503 0.000 1.084 179 S CB 0.642 64.043 63.200 0.336 0.000 1.036 179 S HN 0.958 nan 8.310 nan 0.000 0.484 180 S N 3.443 119.440 115.700 0.495 0.000 2.525 180 S HA 0.846 5.315 4.470 -0.001 0.000 0.290 180 S C -0.512 174.071 174.600 -0.028 0.000 1.152 180 S CA -0.604 57.761 58.200 0.276 0.000 1.072 180 S CB 1.641 65.052 63.200 0.350 0.000 1.027 180 S HN 0.739 nan 8.310 nan 0.000 0.500 181 V N 2.442 122.144 119.914 -0.354 0.000 2.841 181 V HA 0.710 4.829 4.120 -0.001 0.000 0.310 181 V C -0.880 175.001 176.094 -0.356 0.000 1.090 181 V CA -0.297 61.666 62.300 -0.561 0.000 0.930 181 V CB 2.437 33.554 31.823 -1.176 0.000 1.014 181 V HN 1.076 nan 8.190 nan 0.000 0.425 182 T N 6.103 120.487 114.554 -0.283 0.000 3.253 182 T HA 0.418 4.768 4.350 -0.001 0.000 0.391 182 T C -0.342 174.259 174.700 -0.164 0.000 1.527 182 T CA -0.137 61.857 62.100 -0.178 0.000 1.268 182 T CB 0.386 69.183 68.868 -0.118 0.000 1.126 182 T HN 0.981 nan 8.240 nan 0.000 0.620 183 V N 1.322 121.135 119.914 -0.168 0.000 2.837 183 V HA 0.767 4.886 4.120 -0.001 0.000 0.310 183 V C -2.677 173.366 176.094 -0.084 0.000 1.059 183 V CA -2.891 59.334 62.300 -0.125 0.000 1.004 183 V CB 1.039 32.784 31.823 -0.130 0.000 1.045 183 V HN 0.255 nan 8.190 nan 0.000 0.465 184 P HA 0.392 nan 4.420 nan 0.000 0.277 184 P C 0.983 178.261 177.300 -0.037 0.000 1.276 184 P CA 0.389 63.463 63.100 -0.044 0.000 0.788 184 P CB 0.561 32.240 31.700 -0.036 0.000 1.114 185 S N -0.164 115.520 115.700 -0.027 0.000 2.399 185 S HA -0.157 4.313 4.470 -0.001 0.000 0.231 185 S C 2.210 176.799 174.600 -0.017 0.000 1.022 185 S CA 2.173 60.362 58.200 -0.020 0.000 0.983 185 S CB -1.743 61.449 63.200 -0.014 0.000 0.803 185 S HN 0.579 nan 8.310 nan 0.000 0.480 186 S N 2.208 117.898 115.700 -0.018 0.000 2.353 186 S HA -0.006 4.463 4.470 -0.001 0.000 0.222 186 S C 0.498 175.089 174.600 -0.014 0.000 1.035 186 S CA 1.995 60.187 58.200 -0.014 0.000 1.025 186 S CB -1.634 61.557 63.200 -0.015 0.000 0.902 186 S HN 0.486 nan 8.310 nan 0.000 0.440 187 P HA 0.126 nan 4.420 nan 0.000 0.216 187 P C 0.797 178.089 177.300 -0.014 0.000 1.153 187 P CA 1.964 65.053 63.100 -0.019 0.000 0.848 187 P CB -0.078 31.601 31.700 -0.034 0.000 0.787 188 R N -0.471 120.017 120.500 -0.021 0.000 2.795 188 R HA 0.555 4.895 4.340 -0.001 0.000 0.275 188 R C -2.941 173.353 176.300 -0.011 0.000 0.981 188 R CA -1.975 54.117 56.100 -0.013 0.000 0.917 188 R CB -0.686 29.601 30.300 -0.022 0.000 1.202 188 R HN -0.035 nan 8.270 nan 0.000 0.469 189 P HA 0.217 nan 4.420 nan 0.000 0.219 189 P C -0.425 176.880 177.300 0.009 0.000 1.847 189 P CA 0.114 63.218 63.100 0.007 0.000 1.059 189 P CB 0.466 32.173 31.700 0.012 0.000 1.900 190 S N 0.158 115.861 115.700 0.006 0.000 3.039 190 S HA 0.071 4.541 4.470 -0.001 0.000 0.251 190 S C 1.960 176.566 174.600 0.009 0.000 1.064 190 S CA 0.469 58.673 58.200 0.006 0.000 0.822 190 S CB -0.646 62.556 63.200 0.002 0.000 0.802 190 S HN 0.272 nan 8.310 nan 0.000 0.519 191 E N 1.451 121.655 120.200 0.007 0.000 2.347 191 E HA 0.254 4.603 4.350 -0.001 0.000 0.196 191 E C 0.463 177.075 176.600 0.020 0.000 1.008 191 E CA 0.974 57.380 56.400 0.011 0.000 0.852 191 E CB -1.217 28.487 29.700 0.006 0.000 0.783 191 E HN 0.526 nan 8.360 nan 0.000 0.505 192 T N -0.817 113.752 114.554 0.024 0.000 0.564 192 T HA -0.098 4.251 4.350 -0.001 0.000 0.771 192 T C -0.289 174.443 174.700 0.054 0.000 0.992 192 T CA 0.400 62.522 62.100 0.037 0.000 4.064 192 T CB -0.987 67.903 68.868 0.036 0.000 2.295 192 T HN 0.743 nan 8.240 nan 0.000 0.396 193 V N 4.924 124.884 119.914 0.075 0.000 2.384 193 V HA 0.668 4.787 4.120 -0.001 0.000 0.287 193 V C 0.612 176.824 176.094 0.197 0.000 1.020 193 V CA -0.631 61.744 62.300 0.125 0.000 0.850 193 V CB 2.100 33.977 31.823 0.088 0.000 0.987 193 V HN 1.005 nan 8.190 nan 0.000 0.436 194 T N 2.940 117.624 114.554 0.216 0.000 2.888 194 T HA 0.364 4.713 4.350 -0.001 0.000 0.284 194 T C -0.479 174.325 174.700 0.173 0.000 1.017 194 T CA -0.397 61.803 62.100 0.168 0.000 1.022 194 T CB 1.691 70.602 68.868 0.072 0.000 1.013 194 T HN 0.786 nan 8.240 nan 0.000 0.465 195 c N 4.197 122.763 118.600 -0.058 0.000 2.301 195 c HA 0.475 5.045 4.570 -0.001 0.000 0.313 195 c C -0.344 173.526 174.090 -0.366 0.000 1.121 195 c CA -1.038 54.978 56.329 -0.521 0.000 1.507 195 c CB -2.136 39.939 42.510 -0.725 0.000 1.975 195 c HN 0.899 nan 8.230 nan 0.000 0.425 196 N N 4.146 122.652 118.700 -0.324 0.000 2.437 196 N HA 0.443 5.182 4.740 -0.001 0.000 0.243 196 N C -0.555 174.809 175.510 -0.243 0.000 1.041 196 N CA -0.413 52.507 53.050 -0.215 0.000 0.940 196 N CB 1.240 39.644 38.487 -0.139 0.000 1.133 196 N HN 0.423 nan 8.380 nan 0.000 0.506 197 V N 0.956 120.738 119.914 -0.220 0.000 2.617 197 V HA 0.853 4.972 4.120 -0.001 0.000 0.298 197 V C 0.241 176.238 176.094 -0.162 0.000 1.048 197 V CA -0.729 61.439 62.300 -0.220 0.000 0.964 197 V CB 1.310 32.990 31.823 -0.239 0.000 1.004 197 V HN 0.782 nan 8.190 nan 0.000 0.466 198 A N 1.984 124.708 122.820 -0.159 0.000 2.520 198 A HA 0.664 4.984 4.320 -0.001 0.000 0.298 198 A C -1.088 176.461 177.584 -0.057 0.000 1.051 198 A CA -0.518 51.464 52.037 -0.090 0.000 0.690 198 A CB 1.315 20.274 19.000 -0.068 0.000 1.281 198 A HN 0.982 nan 8.150 nan 0.000 0.402 199 H N 3.239 122.237 119.070 -0.121 0.000 2.736 199 H HA 0.299 4.855 4.556 -0.001 0.000 0.271 199 H C -2.087 173.214 175.328 -0.045 0.000 1.184 199 H CA -2.310 53.685 56.048 -0.089 0.000 1.378 199 H CB 1.478 31.210 29.762 -0.050 0.000 1.428 199 H HN 0.382 nan 8.280 nan 0.000 0.500 200 P HA -0.198 nan 4.420 nan 0.000 0.215 200 P C 1.332 178.552 177.300 -0.135 0.000 1.157 200 P CA 1.703 64.772 63.100 -0.052 0.000 0.874 200 P CB 0.296 31.979 31.700 -0.029 0.000 0.790 201 A N 0.293 122.963 122.820 -0.250 0.000 1.834 201 A HA -0.211 4.109 4.320 -0.001 0.000 0.216 201 A C 2.337 179.718 177.584 -0.338 0.000 1.203 201 A CA 2.907 54.759 52.037 -0.308 0.000 0.621 201 A CB -1.732 17.050 19.000 -0.364 0.000 0.841 201 A HN 0.340 nan 8.150 nan 0.000 0.446 202 S N -0.827 114.501 115.700 -0.621 0.000 2.650 202 S HA 0.175 4.645 4.470 -0.001 0.000 0.219 202 S C 0.681 175.223 174.600 -0.097 0.000 0.960 202 S CA 1.026 59.074 58.200 -0.254 0.000 0.925 202 S CB -0.736 62.424 63.200 -0.066 0.000 0.775 202 S HN 1.629 nan 8.310 nan 0.000 0.525 203 S N 0.358 115.991 115.700 -0.111 0.000 3.484 203 S HA -0.157 4.312 4.470 -0.001 0.000 0.384 203 S C -0.238 174.365 174.600 0.005 0.000 0.932 203 S CA 0.901 59.077 58.200 -0.039 0.000 1.293 203 S CB -1.943 61.237 63.200 -0.034 0.000 0.919 203 S HN 0.720 nan 8.310 nan 0.000 0.540 204 T N 3.398 117.981 114.554 0.048 0.000 2.912 204 T HA 0.402 4.751 4.350 -0.001 0.000 0.326 204 T C -0.407 174.298 174.700 0.008 0.000 1.080 204 T CA -0.552 61.579 62.100 0.051 0.000 1.000 204 T CB 1.028 69.962 68.868 0.110 0.000 1.008 204 T HN 0.569 nan 8.240 nan 0.000 0.473 205 K N 3.389 123.778 120.400 -0.018 0.000 2.293 205 K HA 0.708 5.028 4.320 -0.001 0.000 0.267 205 K C -0.943 175.626 176.600 -0.052 0.000 1.010 205 K CA -0.632 55.629 56.287 -0.042 0.000 0.875 205 K CB 1.000 33.479 32.500 -0.035 0.000 1.106 205 K HN 0.380 nan 8.250 nan 0.000 0.450 206 V N 2.466 122.333 119.914 -0.078 0.000 2.932 206 V HA 0.501 4.620 4.120 -0.001 0.000 0.307 206 V C -2.072 173.964 176.094 -0.097 0.000 1.147 206 V CA -0.701 61.552 62.300 -0.078 0.000 0.951 206 V CB 2.223 33.995 31.823 -0.085 0.000 1.031 206 V HN 0.835 nan 8.190 nan 0.000 0.426 207 D N 4.257 124.613 120.400 -0.073 0.000 2.349 207 D HA 0.409 5.048 4.640 -0.001 0.000 0.232 207 D C -0.770 175.502 176.300 -0.047 0.000 1.071 207 D CA -0.387 53.571 54.000 -0.070 0.000 0.832 207 D CB 1.996 42.770 40.800 -0.043 0.000 1.086 207 D HN 0.441 nan 8.370 nan 0.000 0.504 208 K N 1.495 121.862 120.400 -0.055 0.000 2.250 208 K HA 0.255 4.574 4.320 -0.001 0.000 0.280 208 K C -0.002 176.623 176.600 0.042 0.000 1.098 208 K CA -0.528 55.756 56.287 -0.005 0.000 0.916 208 K CB 0.055 32.550 32.500 -0.008 0.000 1.209 208 K HN 0.368 nan 8.250 nan 0.000 0.461 209 K N 5.822 126.252 120.400 0.050 0.000 2.319 209 K HA 0.032 4.352 4.320 -0.001 0.000 0.277 209 K C 0.340 176.994 176.600 0.090 0.000 1.111 209 K CA 0.072 56.400 56.287 0.067 0.000 1.093 209 K CB -0.867 31.664 32.500 0.051 0.000 0.910 209 K HN 0.583 nan 8.250 nan 0.000 0.452 210 I N 4.293 124.938 120.570 0.124 0.000 2.705 210 I HA -0.057 4.112 4.170 -0.001 0.000 0.291 210 I C 0.688 176.859 176.117 0.091 0.000 1.146 210 I CA 0.010 61.390 61.300 0.135 0.000 1.383 210 I CB -0.887 37.224 38.000 0.185 0.000 1.454 210 I HN 0.482 nan 8.210 nan 0.000 0.581 211 V N 7.126 127.087 119.914 0.079 0.000 2.614 211 V HA 0.255 4.375 4.120 -0.001 0.000 0.291 211 V C -1.881 174.242 176.094 0.048 0.000 1.049 211 V CA -1.723 60.612 62.300 0.057 0.000 1.038 211 V CB 0.339 32.193 31.823 0.052 0.000 0.980 211 V HN 0.551 nan 8.190 nan 0.000 0.481 212 P HA 0.512 nan 4.420 nan 0.000 0.263 212 P C -0.063 177.251 177.300 0.024 0.000 1.601 212 P CA 0.823 63.940 63.100 0.028 0.000 1.161 212 P CB 0.129 31.842 31.700 0.022 0.000 1.730 213 R N -0.213 120.303 120.500 0.027 0.000 3.517 213 R HA 0.641 4.981 4.340 -0.001 0.000 0.263 213 R C -1.093 175.223 176.300 0.026 0.000 0.880 213 R CA 0.100 56.213 56.100 0.022 0.000 0.773 213 R CB -0.855 29.456 30.300 0.019 0.000 1.647 213 R HN 0.520 nan 8.270 nan 0.000 0.461 214 D N 0.000 120.412 120.400 0.020 0.000 6.856 214 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 214 D CA 0.000 nan 54.000 nan 0.000 0.868 214 D CB 0.000 nan 40.800 nan 0.000 0.688 214 D HN 0.000 nan 8.370 nan 0.000 0.683