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 2gsi_1_G DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAS LAVSLGQPAT IScGASTSGY SYMDWNQQKP GQPPRRLIYL DATA SEQUENCE VSNLESGVPA RFSGSGSGTD FTLNIHPVEE EDAATYYcSH IRELPRSSGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.280 176.300 -0.033 0.000 2.045 1 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 1 D CB 0.000 40.810 40.800 0.016 0.000 0.688 2 I N 1.493 122.020 120.570 -0.072 0.000 2.357 2 I HA 0.048 4.218 4.170 -0.000 0.000 0.300 2 I C 0.286 176.348 176.117 -0.093 0.000 1.159 2 I CA -0.271 60.926 61.300 -0.171 0.000 1.339 2 I CB 0.040 37.716 38.000 -0.541 0.000 1.458 2 I HN 0.012 nan 8.210 nan 0.000 0.577 3 V N 8.022 127.906 119.914 -0.050 0.000 2.450 3 V HA 0.011 4.130 4.120 -0.000 0.000 0.281 3 V C 0.439 176.523 176.094 -0.017 0.000 1.019 3 V CA 0.131 62.421 62.300 -0.017 0.000 1.062 3 V CB 0.119 31.940 31.823 -0.004 0.000 0.979 3 V HN 0.467 nan 8.190 nan 0.000 0.477 4 L N 5.687 126.910 121.223 -0.000 0.000 2.262 4 L HA 0.423 4.763 4.340 -0.000 0.000 0.288 4 L C 0.345 177.237 176.870 0.037 0.000 1.035 4 L CA -0.192 54.653 54.840 0.009 0.000 0.820 4 L CB 1.401 43.457 42.059 -0.005 0.000 1.204 4 L HN 0.615 nan 8.230 nan 0.000 0.424 5 T N 2.026 116.609 114.554 0.048 0.000 2.744 5 T HA 0.389 4.739 4.350 -0.000 0.000 0.291 5 T C -0.137 174.613 174.700 0.084 0.000 0.957 5 T CA -0.615 61.521 62.100 0.060 0.000 1.002 5 T CB 1.464 70.364 68.868 0.053 0.000 0.919 5 T HN 0.485 nan 8.240 nan 0.000 0.468 6 Q N 1.424 121.280 119.800 0.092 0.000 2.204 6 Q HA 0.717 5.057 4.340 -0.000 0.000 0.254 6 Q C -0.477 175.583 176.000 0.099 0.000 0.981 6 Q CA -0.805 55.071 55.803 0.121 0.000 0.897 6 Q CB 1.786 30.604 28.738 0.132 0.000 1.273 6 Q HN 0.702 nan 8.270 nan 0.000 0.464 7 S N 1.106 116.871 115.700 0.108 0.000 2.582 7 S HA 0.416 4.886 4.470 -0.000 0.000 0.287 7 S C -2.852 171.788 174.600 0.067 0.000 1.146 7 S CA -1.068 57.178 58.200 0.076 0.000 0.941 7 S CB 1.257 64.497 63.200 0.068 0.000 1.115 7 S HN 0.380 nan 8.310 nan 0.000 0.458 8 P HA 0.385 nan 4.420 nan 0.000 0.278 8 P C 0.653 177.978 177.300 0.042 0.000 1.266 8 P CA -0.386 62.737 63.100 0.038 0.000 0.807 8 P CB 0.842 32.558 31.700 0.027 0.000 1.094 9 A N 0.619 123.460 122.820 0.035 0.000 2.019 9 A HA 0.006 4.326 4.320 -0.000 0.000 0.219 9 A C 1.303 178.905 177.584 0.030 0.000 1.164 9 A CA 1.467 53.523 52.037 0.032 0.000 0.644 9 A CB -0.573 18.443 19.000 0.027 0.000 0.805 9 A HN 0.563 nan 8.150 nan 0.000 0.449 10 S N -2.358 113.360 115.700 0.030 0.000 2.588 10 S HA 0.707 5.177 4.470 -0.000 0.000 0.275 10 S C -1.716 172.906 174.600 0.037 0.000 1.130 10 S CA -0.409 57.813 58.200 0.036 0.000 0.855 10 S CB 1.546 64.763 63.200 0.028 0.000 1.116 10 S HN 0.548 nan 8.310 nan 0.000 0.472 11 L N 2.360 123.612 121.223 0.048 0.000 2.710 11 L HA 0.692 5.032 4.340 -0.000 0.000 0.262 11 L C -1.156 175.751 176.870 0.061 0.000 0.940 11 L CA 0.073 54.938 54.840 0.042 0.000 0.944 11 L CB 1.379 43.451 42.059 0.023 0.000 1.348 11 L HN 0.729 nan 8.230 nan 0.000 0.425 12 A N 4.885 127.743 122.820 0.063 0.000 2.328 12 A HA 0.742 5.062 4.320 -0.000 0.000 0.318 12 A C -0.573 177.055 177.584 0.073 0.000 1.347 12 A CA -0.122 51.969 52.037 0.091 0.000 0.842 12 A CB 0.791 19.859 19.000 0.114 0.000 1.148 12 A HN 0.991 nan 8.150 nan 0.000 0.499 13 V N 0.381 120.330 119.914 0.059 0.000 3.177 13 V HA 0.891 5.011 4.120 -0.000 0.000 0.319 13 V C 0.027 176.140 176.094 0.031 0.000 1.125 13 V CA -0.624 61.697 62.300 0.036 0.000 1.029 13 V CB 1.800 33.628 31.823 0.009 0.000 1.119 13 V HN 0.625 nan 8.190 nan 0.000 0.452 14 S N 1.659 117.367 115.700 0.014 0.000 2.549 14 S HA 0.726 5.196 4.470 -0.000 0.000 0.297 14 S C -0.576 174.005 174.600 -0.032 0.000 1.115 14 S CA -0.591 57.607 58.200 -0.003 0.000 1.059 14 S CB 1.200 64.403 63.200 0.006 0.000 1.046 14 S HN 0.728 nan 8.310 nan 0.000 0.506 15 L N 2.601 123.796 121.223 -0.047 0.000 2.601 15 L HA 0.298 4.638 4.340 -0.000 0.000 0.277 15 L C 1.590 178.408 176.870 -0.087 0.000 1.219 15 L CA 1.309 56.107 54.840 -0.070 0.000 0.915 15 L CB -1.071 40.947 42.059 -0.068 0.000 1.160 15 L HN 1.075 nan 8.230 nan 0.000 0.494 16 G N 1.050 109.768 108.800 -0.137 0.000 2.284 16 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.230 16 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.230 16 G C 0.454 175.228 174.900 -0.210 0.000 1.021 16 G CA -0.055 44.926 45.100 -0.199 0.000 0.619 16 G HN 0.578 nan 8.290 nan 0.000 0.510 17 Q N 1.813 121.562 119.800 -0.085 0.000 2.443 17 Q HA 0.415 4.755 4.340 -0.000 0.000 0.232 17 Q C -2.052 173.983 176.000 0.058 0.000 1.026 17 Q CA -1.081 54.733 55.803 0.017 0.000 0.924 17 Q CB 0.952 29.698 28.738 0.014 0.000 1.256 17 Q HN 0.351 nan 8.270 nan 0.000 0.519 18 P HA 0.242 nan 4.420 nan 0.000 0.276 18 P C -1.667 175.632 177.300 -0.002 0.000 1.244 18 P CA -0.212 62.956 63.100 0.114 0.000 0.801 18 P CB 1.105 32.836 31.700 0.052 0.000 1.006 19 A N 1.200 123.990 122.820 -0.051 0.000 2.475 19 A HA 0.744 5.064 4.320 -0.000 0.000 0.301 19 A C -0.870 176.641 177.584 -0.121 0.000 1.059 19 A CA -0.442 51.543 52.037 -0.087 0.000 0.710 19 A CB 1.304 20.235 19.000 -0.115 0.000 1.288 19 A HN 0.427 nan 8.150 nan 0.000 0.408 20 T N 1.702 116.189 114.554 -0.112 0.000 2.991 20 T HA 0.574 4.924 4.350 -0.000 0.000 0.303 20 T C -0.935 173.700 174.700 -0.108 0.000 1.015 20 T CA -0.009 62.017 62.100 -0.123 0.000 1.007 20 T CB 0.677 69.497 68.868 -0.081 0.000 1.034 20 T HN 0.470 nan 8.240 nan 0.000 0.446 21 I N 2.288 122.768 120.570 -0.149 0.000 2.509 21 I HA 0.493 4.663 4.170 -0.000 0.000 0.293 21 I C 0.040 176.184 176.117 0.045 0.000 1.020 21 I CA -0.510 60.756 61.300 -0.057 0.000 1.088 21 I CB 2.162 40.108 38.000 -0.091 0.000 1.267 21 I HN 0.502 nan 8.210 nan 0.000 0.430 22 S N 3.912 119.703 115.700 0.152 0.000 2.501 22 S HA 0.495 4.965 4.470 -0.000 0.000 0.301 22 S C -0.984 173.811 174.600 0.325 0.000 1.096 22 S CA -0.642 57.697 58.200 0.230 0.000 1.063 22 S CB 1.783 65.062 63.200 0.132 0.000 1.042 22 S HN 0.709 nan 8.310 nan 0.000 0.494 23 c N 3.240 122.081 118.600 0.400 0.000 2.344 23 c HA 0.764 5.333 4.570 -0.000 0.000 0.326 23 c C 0.509 174.766 174.090 0.279 0.000 1.201 23 c CA -0.300 56.203 56.329 0.290 0.000 1.410 23 c CB -0.810 41.803 42.510 0.172 0.000 2.070 23 c HN 1.019 nan 8.230 nan 0.000 0.445 24 G N 4.708 113.617 108.800 0.182 0.000 2.347 24 G HA2 0.619 4.579 3.960 -0.000 0.000 0.314 24 G HA3 0.619 4.579 3.960 -0.000 0.000 0.314 24 G C 0.039 175.012 174.900 0.121 0.000 1.126 24 G CA 0.032 45.226 45.100 0.157 0.000 0.929 24 G HN 1.332 nan 8.290 nan 0.000 0.441 25 A N 2.184 125.093 122.820 0.149 0.000 2.425 25 A HA 0.487 4.807 4.320 -0.000 0.000 0.249 25 A C 1.698 179.301 177.584 0.032 0.000 1.084 25 A CA 0.321 52.397 52.037 0.065 0.000 0.781 25 A CB 0.579 19.624 19.000 0.074 0.000 1.019 25 A HN 1.481 nan 8.150 nan 0.000 0.490 26 S N 1.056 116.751 115.700 -0.008 0.000 2.507 26 S HA 0.022 4.491 4.470 -0.000 0.000 0.235 26 S C 0.910 175.503 174.600 -0.012 0.000 0.988 26 S CA 1.237 59.431 58.200 -0.008 0.000 0.944 26 S CB -0.743 62.445 63.200 -0.019 0.000 0.762 26 S HN 1.447 nan 8.310 nan 0.000 0.526 27 T N -1.668 112.972 114.554 0.143 0.000 2.645 27 T HA 0.538 4.888 4.350 -0.000 0.000 0.273 27 T C -0.562 174.195 174.700 0.096 0.000 0.960 27 T CA -0.611 61.571 62.100 0.136 0.000 1.051 27 T CB 0.871 69.853 68.868 0.191 0.000 1.366 27 T HN -0.017 nan 8.240 nan 0.000 0.536 28 S N 1.175 116.928 115.700 0.088 0.000 2.670 28 S HA 0.514 4.984 4.470 -0.000 0.000 0.328 28 S C 1.163 175.803 174.600 0.066 0.000 1.179 28 S CA 0.124 58.363 58.200 0.065 0.000 1.194 28 S CB -0.821 62.412 63.200 0.055 0.000 1.359 28 S HN 1.476 nan 8.310 nan 0.000 0.555 29 G N 1.330 110.157 108.800 0.046 0.000 2.591 29 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.226 29 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.226 29 G C 0.019 174.907 174.900 -0.020 0.000 1.598 29 G CA -0.257 44.858 45.100 0.025 0.000 1.349 29 G HN 0.950 nan 8.290 nan 0.000 0.493 30 Y N 0.184 120.435 120.300 -0.082 0.000 2.334 30 Y HA 0.780 5.330 4.550 -0.000 0.000 0.325 30 Y C 1.064 176.729 175.900 -0.391 0.000 1.308 30 Y CA 0.618 58.544 58.100 -0.290 0.000 1.389 30 Y CB 1.136 39.309 38.460 -0.479 0.000 1.328 30 Y HN 1.695 nan 8.280 nan 0.000 0.532 31 S N -0.144 115.296 115.700 -0.433 0.000 2.733 31 S HA 0.471 4.941 4.470 -0.000 0.000 0.307 31 S C -1.367 173.048 174.600 -0.308 0.000 1.127 31 S CA -0.390 57.666 58.200 -0.240 0.000 1.097 31 S CB -0.525 62.675 63.200 0.001 0.000 1.003 31 S HN 0.629 nan 8.310 nan 0.000 0.477 32 Y N 3.896 124.193 120.300 -0.006 0.000 2.960 32 Y HA 0.377 4.927 4.550 -0.000 0.000 0.393 32 Y C 0.414 176.244 175.900 -0.116 0.000 1.118 32 Y CA -0.684 57.397 58.100 -0.032 0.000 1.850 32 Y CB 0.026 38.465 38.460 -0.036 0.000 1.827 32 Y HN 0.595 nan 8.280 nan 0.000 0.463 33 M N 1.901 121.425 119.600 -0.126 0.000 2.185 33 M HA 0.290 4.769 4.480 -0.000 0.000 0.357 33 M C -1.178 174.998 176.300 -0.206 0.000 1.260 33 M CA -0.111 54.993 55.300 -0.325 0.000 1.124 33 M CB 0.279 32.456 32.600 -0.705 0.000 1.600 33 M HN 0.128 nan 8.290 nan 0.000 0.467 34 D N 3.955 124.176 120.400 -0.299 0.000 2.575 34 D HA 0.436 5.076 4.640 -0.000 0.000 0.236 34 D C -1.691 174.394 176.300 -0.359 0.000 1.075 34 D CA 0.210 54.111 54.000 -0.165 0.000 0.860 34 D CB 1.087 41.859 40.800 -0.047 0.000 1.475 34 D HN 0.656 nan 8.370 nan 0.000 0.474 35 W N 0.764 122.109 121.300 0.075 0.000 2.600 35 W HA 0.411 5.071 4.660 -0.000 0.000 0.325 35 W C 0.118 176.695 176.519 0.096 0.000 1.034 35 W CA -0.582 56.826 57.345 0.104 0.000 1.226 35 W CB 1.191 30.716 29.460 0.109 0.000 1.379 35 W HN 0.016 nan 8.180 nan 0.000 0.466 36 N N 2.350 121.263 118.700 0.355 0.000 2.269 36 N HA 0.296 5.036 4.740 -0.000 0.000 0.304 36 N C -1.291 174.339 175.510 0.200 0.000 1.072 36 N CA -0.946 52.239 53.050 0.225 0.000 0.802 36 N CB 2.144 40.740 38.487 0.181 0.000 1.348 36 N HN 0.417 nan 8.380 nan 0.000 0.484 37 Q N 2.076 121.871 119.800 -0.007 0.000 2.333 37 Q HA 0.209 4.549 4.340 -0.000 0.000 0.267 37 Q C -1.565 174.348 176.000 -0.145 0.000 1.012 37 Q CA -0.632 54.995 55.803 -0.294 0.000 0.824 37 Q CB 1.668 30.077 28.738 -0.548 0.000 1.290 37 Q HN 0.545 nan 8.270 nan 0.000 0.449 38 Q N 4.002 123.734 119.800 -0.113 0.000 2.425 38 Q HA 0.296 4.636 4.340 -0.000 0.000 0.254 38 Q C -1.149 174.810 176.000 -0.069 0.000 1.032 38 Q CA -0.428 55.360 55.803 -0.025 0.000 0.798 38 Q CB 0.984 29.790 28.738 0.112 0.000 1.210 38 Q HN 0.453 nan 8.270 nan 0.000 0.491 39 K N 4.355 124.712 120.400 -0.072 0.000 2.382 39 K HA 0.194 4.513 4.320 -0.000 0.000 0.275 39 K C -2.230 174.359 176.600 -0.019 0.000 1.009 39 K CA -1.535 54.722 56.287 -0.051 0.000 0.970 39 K CB 0.271 32.745 32.500 -0.042 0.000 0.934 39 K HN 0.477 nan 8.250 nan 0.000 0.479 40 P HA -0.136 nan 4.420 nan 0.000 0.262 40 P C 0.705 178.005 177.300 0.001 0.000 1.182 40 P CA 0.911 64.015 63.100 0.005 0.000 0.761 40 P CB 0.570 32.272 31.700 0.003 0.000 0.795 41 G N 2.319 111.125 108.800 0.010 0.000 2.320 41 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.242 41 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.242 41 G C 0.190 175.090 174.900 -0.000 0.000 1.033 41 G CA -0.110 44.993 45.100 0.005 0.000 0.620 41 G HN 0.596 nan 8.290 nan 0.000 0.517 42 Q N 1.332 121.130 119.800 -0.004 0.000 2.221 42 Q HA 0.508 4.847 4.340 -0.000 0.000 0.242 42 Q C -2.216 173.780 176.000 -0.007 0.000 0.940 42 Q CA -1.671 54.126 55.803 -0.009 0.000 0.896 42 Q CB 1.553 30.281 28.738 -0.017 0.000 1.226 42 Q HN 0.309 nan 8.270 nan 0.000 0.463 43 P HA 0.238 nan 4.420 nan 0.000 0.276 43 P C -2.598 174.693 177.300 -0.015 0.000 1.252 43 P CA -1.671 61.421 63.100 -0.014 0.000 0.802 43 P CB -0.377 31.311 31.700 -0.019 0.000 1.035 44 P HA 0.192 nan 4.420 nan 0.000 0.269 44 P C -0.261 177.029 177.300 -0.017 0.000 1.209 44 P CA 0.139 63.234 63.100 -0.008 0.000 0.776 44 P CB 0.413 32.104 31.700 -0.015 0.000 0.876 45 R N 2.093 122.582 120.500 -0.019 0.000 2.599 45 R HA 0.455 4.795 4.340 -0.000 0.000 0.295 45 R C -0.371 175.928 176.300 -0.001 0.000 0.963 45 R CA -0.937 55.152 56.100 -0.018 0.000 0.883 45 R CB 1.315 31.597 30.300 -0.030 0.000 1.171 45 R HN 0.346 nan 8.270 nan 0.000 0.450 46 R N 3.252 123.762 120.500 0.017 0.000 2.590 46 R HA 0.090 4.429 4.340 -0.000 0.000 0.274 46 R C 0.185 176.520 176.300 0.057 0.000 1.061 46 R CA 0.257 56.391 56.100 0.058 0.000 1.081 46 R CB 0.605 30.943 30.300 0.063 0.000 0.984 46 R HN 0.757 nan 8.270 nan 0.000 0.448 47 L N 3.524 124.802 121.223 0.092 0.000 2.541 47 L HA 0.300 4.639 4.340 -0.000 0.000 0.187 47 L C 0.134 177.074 176.870 0.116 0.000 1.098 47 L CA 0.183 55.037 54.840 0.024 0.000 0.846 47 L CB 0.299 42.292 42.059 -0.110 0.000 1.151 47 L HN 0.507 nan 8.230 nan 0.000 0.492 48 I N -0.570 120.123 120.570 0.205 0.000 2.530 48 I HA 0.299 4.468 4.170 -0.000 0.000 0.297 48 I C -1.001 175.272 176.117 0.260 0.000 1.011 48 I CA -0.826 60.591 61.300 0.194 0.000 1.107 48 I CB 1.786 39.941 38.000 0.259 0.000 1.285 48 I HN -0.023 nan 8.210 nan 0.000 0.436 49 Y N 2.527 122.900 120.300 0.121 0.000 2.633 49 Y HA 0.738 5.288 4.550 -0.000 0.000 0.339 49 Y C 0.144 176.090 175.900 0.076 0.000 1.045 49 Y CA -1.815 56.337 58.100 0.086 0.000 1.098 49 Y CB 0.824 39.324 38.460 0.065 0.000 1.296 49 Y HN 0.396 nan 8.280 nan 0.000 0.494 50 L N 1.902 123.213 121.223 0.147 0.000 3.833 50 L HA -0.397 3.943 4.340 -0.000 0.000 0.447 50 L C 0.589 177.441 176.870 -0.031 0.000 1.213 50 L CA 0.740 55.583 54.840 0.006 0.000 0.801 50 L CB -1.663 40.408 42.059 0.020 0.000 1.676 50 L HN 0.920 nan 8.230 nan 0.000 0.883 51 V N -3.500 116.435 119.914 0.035 0.000 0.441 51 V HA -0.502 3.618 4.120 -0.000 0.000 0.092 51 V C 1.532 177.717 176.094 0.152 0.000 2.557 51 V CA 2.427 64.819 62.300 0.153 0.000 3.721 51 V CB -1.121 30.820 31.823 0.197 0.000 0.992 51 V HN 0.653 nan 8.190 nan 0.000 1.042 52 S N -1.514 114.191 115.700 0.010 0.000 2.727 52 S HA 0.200 4.670 4.470 -0.000 0.000 0.249 52 S C 0.407 174.940 174.600 -0.110 0.000 1.079 52 S CA 0.005 58.194 58.200 -0.017 0.000 0.912 52 S CB 0.375 63.567 63.200 -0.012 0.000 0.861 52 S HN 0.711 nan 8.310 nan 0.000 0.484 53 N N 2.553 121.074 118.700 -0.298 0.000 2.488 53 N HA 0.322 5.061 4.740 -0.000 0.000 0.274 53 N C -0.674 174.612 175.510 -0.374 0.000 1.111 53 N CA 0.043 52.849 53.050 -0.407 0.000 0.974 53 N CB 1.037 39.106 38.487 -0.696 0.000 1.089 53 N HN 0.252 nan 8.380 nan 0.000 0.465 54 L N 1.036 122.192 121.223 -0.112 0.000 2.452 54 L HA 0.118 4.458 4.340 -0.000 0.000 0.267 54 L C 1.030 177.996 176.870 0.160 0.000 1.188 54 L CA -0.405 54.450 54.840 0.025 0.000 0.821 54 L CB 0.350 42.449 42.059 0.067 0.000 1.102 54 L HN 0.558 nan 8.230 nan 0.000 0.470 55 E N 1.370 121.702 120.200 0.220 0.000 2.319 55 E HA 0.170 4.520 4.350 -0.000 0.000 0.268 55 E C -0.560 176.123 176.600 0.138 0.000 1.050 55 E CA -0.434 56.119 56.400 0.256 0.000 0.878 55 E CB 1.320 31.144 29.700 0.207 0.000 1.066 55 E HN 0.443 nan 8.360 nan 0.000 0.406 56 S N 1.914 117.679 115.700 0.108 0.000 2.558 56 S HA 0.328 4.798 4.470 -0.000 0.000 0.291 56 S C 1.121 175.755 174.600 0.056 0.000 1.306 56 S CA 0.983 59.226 58.200 0.072 0.000 1.056 56 S CB -0.013 63.217 63.200 0.049 0.000 0.836 56 S HN 0.993 nan 8.310 nan 0.000 0.504 57 G N 1.769 110.601 108.800 0.053 0.000 2.284 57 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.261 57 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.261 57 G C 0.231 175.167 174.900 0.059 0.000 0.997 57 G CA 0.161 45.290 45.100 0.047 0.000 0.621 57 G HN 0.803 nan 8.290 nan 0.000 0.534 58 V N 4.266 124.218 119.914 0.065 0.000 2.529 58 V HA 0.332 4.452 4.120 -0.000 0.000 0.292 58 V C -0.524 175.654 176.094 0.138 0.000 1.028 58 V CA -0.583 61.766 62.300 0.081 0.000 1.074 58 V CB 0.757 32.606 31.823 0.043 0.000 0.958 58 V HN 0.368 nan 8.190 nan 0.000 0.481 59 P HA 0.157 nan 4.420 nan 0.000 0.273 59 P C 0.537 177.943 177.300 0.177 0.000 1.250 59 P CA -0.263 62.944 63.100 0.177 0.000 0.793 59 P CB 0.874 32.685 31.700 0.185 0.000 1.011 60 A N 1.583 124.457 122.820 0.090 0.000 2.121 60 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 60 A C 2.204 179.806 177.584 0.029 0.000 1.154 60 A CA 1.030 53.102 52.037 0.058 0.000 0.679 60 A CB -0.779 18.238 19.000 0.028 0.000 0.795 60 A HN 0.496 nan 8.150 nan 0.000 0.458 61 R N -1.353 119.130 120.500 -0.029 0.000 2.096 61 R HA -0.034 4.306 4.340 -0.000 0.000 0.235 61 R C -0.340 175.813 176.300 -0.244 0.000 1.127 61 R CA 0.585 56.572 56.100 -0.187 0.000 0.968 61 R CB -0.293 29.792 30.300 -0.359 0.000 0.861 61 R HN 0.499 nan 8.270 nan 0.000 0.440 62 F N 0.902 120.838 119.950 -0.023 0.000 2.443 62 F HA 0.103 4.630 4.527 -0.000 0.000 0.353 62 F C 0.718 176.480 175.800 -0.064 0.000 1.101 62 F CA -0.164 57.803 58.000 -0.055 0.000 1.226 62 F CB 1.111 40.095 39.000 -0.026 0.000 1.140 62 F HN -0.080 nan 8.300 nan 0.000 0.557 63 S N 1.264 116.998 115.700 0.057 0.000 2.546 63 S HA 0.787 5.257 4.470 -0.000 0.000 0.272 63 S C -0.594 173.970 174.600 -0.060 0.000 1.140 63 S CA -0.845 57.361 58.200 0.009 0.000 0.920 63 S CB 1.383 64.580 63.200 -0.005 0.000 1.083 63 S HN 0.935 nan 8.310 nan 0.000 0.476 64 G N 1.238 110.022 108.800 -0.028 0.000 2.451 64 G HA2 0.667 4.627 3.960 -0.000 0.000 0.303 64 G HA3 0.667 4.627 3.960 -0.000 0.000 0.303 64 G C -0.419 174.526 174.900 0.075 0.000 1.166 64 G CA -0.517 44.581 45.100 -0.003 0.000 0.884 64 G HN 1.433 nan 8.290 nan 0.000 0.514 65 S N -1.202 114.587 115.700 0.147 0.000 2.638 65 S HA 0.950 5.420 4.470 -0.000 0.000 0.274 65 S C -0.028 174.688 174.600 0.194 0.000 1.157 65 S CA -0.193 58.084 58.200 0.127 0.000 0.826 65 S CB 1.670 64.891 63.200 0.035 0.000 1.139 65 S HN 2.451 nan 8.310 nan 0.000 0.474 66 G N 0.126 108.955 108.800 0.047 0.000 2.462 66 G HA2 0.437 4.396 3.960 -0.000 0.000 0.685 66 G HA3 0.437 4.396 3.960 -0.000 0.000 0.685 66 G C -0.570 174.169 174.900 -0.267 0.000 1.295 66 G CA 0.031 45.009 45.100 -0.202 0.000 0.941 66 G HN 2.242 nan 8.290 nan 0.000 0.554 67 S N -1.780 113.548 115.700 -0.620 0.000 2.661 67 S HA 0.939 5.408 4.470 -0.000 0.000 0.268 67 S C 1.354 175.706 174.600 -0.412 0.000 1.162 67 S CA 0.666 58.674 58.200 -0.320 0.000 0.817 67 S CB 1.141 64.296 63.200 -0.075 0.000 1.141 67 S HN 3.035 nan 8.310 nan 0.000 0.477 68 G N 1.515 110.310 108.800 -0.009 0.000 2.686 68 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.329 68 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.329 68 G C 0.967 175.955 174.900 0.146 0.000 1.187 68 G CA 2.185 47.312 45.100 0.046 0.000 0.965 68 G HN 2.292 nan 8.290 nan 0.000 0.549 69 T N -2.635 111.919 114.554 0.000 0.000 3.044 69 T HA 0.435 4.785 4.350 -0.000 0.000 0.260 69 T C 0.046 174.780 174.700 0.057 0.000 1.019 69 T CA 1.004 63.191 62.100 0.144 0.000 0.921 69 T CB 0.639 69.550 68.868 0.073 0.000 1.053 69 T HN 0.394 nan 8.240 nan 0.000 0.533 70 D N 1.026 121.191 120.400 -0.392 0.000 2.481 70 D HA 0.535 5.175 4.640 -0.000 0.000 0.246 70 D C -1.470 174.416 176.300 -0.691 0.000 1.109 70 D CA -0.305 53.507 54.000 -0.314 0.000 0.845 70 D CB 1.297 41.976 40.800 -0.202 0.000 1.160 70 D HN 0.250 nan 8.370 nan 0.000 0.534 71 F N 0.552 120.584 119.950 0.136 0.000 2.561 71 F HA 0.376 4.903 4.527 -0.000 0.000 0.313 71 F C 0.507 176.494 175.800 0.311 0.000 1.126 71 F CA -0.798 57.339 58.000 0.228 0.000 0.918 71 F CB 2.186 41.349 39.000 0.272 0.000 1.199 71 F HN -0.027 nan 8.300 nan 0.000 0.444 72 T N 0.665 115.436 114.554 0.360 0.000 2.893 72 T HA 0.734 5.084 4.350 -0.000 0.000 0.291 72 T C -1.407 173.238 174.700 -0.092 0.000 1.028 72 T CA -0.808 61.389 62.100 0.162 0.000 0.995 72 T CB 2.005 70.891 68.868 0.031 0.000 1.051 72 T HN 0.537 nan 8.240 nan 0.000 0.470 73 L N 2.222 123.123 121.223 -0.537 0.000 2.287 73 L HA 0.706 5.046 4.340 -0.000 0.000 0.287 73 L C -1.193 175.422 176.870 -0.425 0.000 1.022 73 L CA -0.429 53.930 54.840 -0.802 0.000 0.814 73 L CB 0.830 41.880 42.059 -1.683 0.000 1.217 73 L HN 0.712 nan 8.230 nan 0.000 0.420 74 N N 4.976 123.517 118.700 -0.265 0.000 2.361 74 N HA 0.717 5.457 4.740 -0.000 0.000 0.302 74 N C -1.215 174.189 175.510 -0.177 0.000 1.074 74 N CA -0.256 52.682 53.050 -0.187 0.000 0.850 74 N CB 1.839 40.250 38.487 -0.127 0.000 1.228 74 N HN 0.553 nan 8.380 nan 0.000 0.491 75 I N 1.193 121.643 120.570 -0.199 0.000 2.509 75 I HA 0.466 4.636 4.170 -0.000 0.000 0.293 75 I C -0.709 175.338 176.117 -0.116 0.000 1.020 75 I CA -0.702 60.431 61.300 -0.279 0.000 1.088 75 I CB 1.751 39.522 38.000 -0.382 0.000 1.267 75 I HN 0.455 nan 8.210 nan 0.000 0.430 76 H N 6.382 125.303 119.070 -0.248 0.000 3.120 76 H HA 0.245 4.801 4.556 -0.000 0.000 0.314 76 H C -3.157 172.074 175.328 -0.162 0.000 1.151 76 H CA -1.078 54.864 56.048 -0.177 0.000 1.404 76 H CB 2.271 31.958 29.762 -0.126 0.000 2.031 76 H HN 0.346 nan 8.280 nan 0.000 0.513 77 P HA 0.103 nan 4.420 nan 0.000 0.271 77 P C -0.131 176.965 177.300 -0.341 0.000 1.216 77 P CA -0.433 62.264 63.100 -0.672 0.000 0.776 77 P CB 1.302 32.668 31.700 -0.556 0.000 0.881 78 V N 4.116 123.878 119.914 -0.253 0.000 2.521 78 V HA 0.033 4.153 4.120 -0.000 0.000 0.286 78 V C 1.018 177.033 176.094 -0.133 0.000 1.034 78 V CA 0.207 62.398 62.300 -0.181 0.000 1.045 78 V CB 0.169 31.926 31.823 -0.111 0.000 0.974 78 V HN 0.546 nan 8.190 nan 0.000 0.480 79 E N 3.271 123.407 120.200 -0.107 0.000 2.292 79 E HA 0.235 4.585 4.350 -0.000 0.000 0.258 79 E C 0.864 177.451 176.600 -0.022 0.000 1.115 79 E CA -0.510 55.855 56.400 -0.058 0.000 0.929 79 E CB 0.956 30.632 29.700 -0.039 0.000 1.161 79 E HN 0.687 nan 8.360 nan 0.000 0.453 80 E N 0.572 120.757 120.200 -0.024 0.000 2.152 80 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 80 E C 1.260 177.858 176.600 -0.003 0.000 0.983 80 E CA 0.696 57.080 56.400 -0.027 0.000 0.818 80 E CB 0.213 29.885 29.700 -0.048 0.000 0.758 80 E HN 0.470 nan 8.360 nan 0.000 0.467 81 E N 0.143 120.354 120.200 0.018 0.000 2.515 81 E HA -0.175 4.175 4.350 -0.000 0.000 0.201 81 E C 0.342 176.993 176.600 0.084 0.000 1.071 81 E CA 0.799 57.221 56.400 0.037 0.000 0.880 81 E CB 0.086 29.814 29.700 0.045 0.000 0.828 81 E HN 0.234 nan 8.360 nan 0.000 0.540 82 D N 1.529 121.999 120.400 0.118 0.000 2.333 82 D HA 0.128 4.768 4.640 -0.000 0.000 0.208 82 D C 0.591 177.009 176.300 0.196 0.000 0.984 82 D CA 0.615 54.752 54.000 0.229 0.000 0.873 82 D CB 0.066 41.014 40.800 0.247 0.000 0.935 82 D HN 0.336 nan 8.370 nan 0.000 0.521 83 A N 0.605 123.484 122.820 0.098 0.000 2.609 83 A HA 0.385 4.705 4.320 -0.000 0.000 0.232 83 A C 0.642 178.249 177.584 0.038 0.000 1.041 83 A CA 0.896 52.975 52.037 0.069 0.000 0.753 83 A CB -0.106 18.896 19.000 0.004 0.000 0.966 83 A HN 0.437 nan 8.150 nan 0.000 0.510 84 A N 1.102 123.941 122.820 0.032 0.000 2.415 84 A HA 0.506 4.826 4.320 -0.000 0.000 0.300 84 A C -0.286 177.257 177.584 -0.067 0.000 0.932 84 A CA -0.090 51.905 52.037 -0.069 0.000 0.550 84 A CB -0.576 18.284 19.000 -0.233 0.000 1.480 84 A HN 1.554 nan 8.150 nan 0.000 0.524 85 T N 1.177 115.646 114.554 -0.142 0.000 2.795 85 T HA 0.628 4.977 4.350 -0.000 0.000 0.282 85 T C -1.085 173.410 174.700 -0.341 0.000 0.980 85 T CA 0.231 62.220 62.100 -0.184 0.000 1.012 85 T CB 0.375 69.123 68.868 -0.200 0.000 0.936 85 T HN 0.413 nan 8.240 nan 0.000 0.457 86 Y N 2.013 122.211 120.300 -0.171 0.000 2.330 86 Y HA 0.501 5.051 4.550 -0.000 0.000 0.336 86 Y C -0.303 175.517 175.900 -0.134 0.000 1.036 86 Y CA -0.808 57.277 58.100 -0.025 0.000 1.125 86 Y CB 0.838 39.362 38.460 0.107 0.000 1.194 86 Y HN 0.583 nan 8.280 nan 0.000 0.469 87 Y N 1.461 121.947 120.300 0.310 0.000 2.485 87 Y HA 0.543 5.093 4.550 -0.000 0.000 0.345 87 Y C -0.037 175.897 175.900 0.058 0.000 0.998 87 Y CA -1.437 56.766 58.100 0.173 0.000 1.059 87 Y CB 1.389 39.885 38.460 0.059 0.000 1.234 87 Y HN 0.691 nan 8.280 nan 0.000 0.461 88 c N 0.191 118.757 118.600 -0.056 0.000 2.358 88 c HA 0.861 5.431 4.570 -0.000 0.000 0.342 88 c C 0.119 174.045 174.090 -0.273 0.000 1.234 88 c CA -0.884 55.090 56.329 -0.591 0.000 1.969 88 c CB 0.724 42.606 42.510 -1.046 0.000 2.346 88 c HN 0.804 nan 8.230 nan 0.000 0.525 89 S N 0.966 116.479 115.700 -0.311 0.000 2.779 89 S HA 0.480 4.949 4.470 -0.000 0.000 0.293 89 S C -0.677 173.816 174.600 -0.177 0.000 1.150 89 S CA -0.410 57.687 58.200 -0.172 0.000 1.057 89 S CB 0.128 63.248 63.200 -0.134 0.000 1.021 89 S HN 1.183 nan 8.310 nan 0.000 0.485 90 H N 2.235 121.194 119.070 -0.185 0.000 2.562 90 H HA 0.702 5.257 4.556 -0.000 0.000 0.352 90 H C 0.791 176.071 175.328 -0.080 0.000 1.125 90 H CA -0.039 55.917 56.048 -0.153 0.000 1.379 90 H CB 1.107 30.788 29.762 -0.135 0.000 1.464 90 H HN 0.529 nan 8.280 nan 0.000 0.563 91 I N 1.367 121.718 120.570 -0.364 0.000 4.147 91 I HA 0.408 4.578 4.170 -0.000 0.000 0.329 91 I C 2.010 177.995 176.117 -0.220 0.000 1.424 91 I CA 0.457 61.520 61.300 -0.395 0.000 1.127 91 I CB -1.579 36.295 38.000 -0.209 0.000 1.128 91 I HN 0.892 nan 8.210 nan 0.000 0.417 92 R N 0.413 121.002 120.500 0.148 0.000 2.148 92 R HA 0.230 4.570 4.340 -0.000 0.000 0.223 92 R C 0.757 177.170 176.300 0.188 0.000 1.088 92 R CA 1.568 57.834 56.100 0.276 0.000 0.985 92 R CB -0.361 30.154 30.300 0.358 0.000 0.880 92 R HN 0.781 nan 8.270 nan 0.000 0.451 93 E N -1.369 119.049 120.200 0.362 0.000 2.272 93 E HA 0.536 4.885 4.350 -0.000 0.000 0.269 93 E C -1.636 175.041 176.600 0.129 0.000 0.877 93 E CA -0.806 55.753 56.400 0.266 0.000 0.755 93 E CB 2.220 32.068 29.700 0.246 0.000 1.192 93 E HN 0.251 nan 8.360 nan 0.000 0.422 94 L N 4.312 125.553 121.223 0.030 0.000 2.292 94 L HA 0.483 4.823 4.340 -0.000 0.000 0.284 94 L C -2.044 174.843 176.870 0.029 0.000 1.065 94 L CA -1.385 53.450 54.840 -0.007 0.000 0.806 94 L CB 0.559 42.595 42.059 -0.038 0.000 1.175 94 L HN 0.446 nan 8.230 nan 0.000 0.431 95 P HA 0.138 nan 4.420 nan 0.000 0.271 95 P C -0.999 176.321 177.300 0.034 0.000 1.216 95 P CA -0.242 62.865 63.100 0.010 0.000 0.771 95 P CB 0.533 32.241 31.700 0.013 0.000 0.864 96 R N 1.417 121.860 120.500 -0.096 0.000 2.489 96 R HA 0.313 4.653 4.340 -0.000 0.000 0.287 96 R C 0.256 176.508 176.300 -0.080 0.000 1.053 96 R CA 0.219 56.164 56.100 -0.259 0.000 1.036 96 R CB 0.339 30.465 30.300 -0.291 0.000 0.966 96 R HN 0.473 nan 8.270 nan 0.000 0.432 97 S N 0.684 116.428 115.700 0.073 0.000 2.532 97 S HA 0.385 4.855 4.470 -0.000 0.000 0.301 97 S C -0.777 173.868 174.600 0.075 0.000 1.083 97 S CA -0.561 57.726 58.200 0.145 0.000 1.025 97 S CB 2.144 65.473 63.200 0.216 0.000 1.056 97 S HN 0.517 nan 8.310 nan 0.000 0.494 98 S N 0.947 116.663 115.700 0.025 0.000 2.568 98 S HA 0.778 5.248 4.470 -0.000 0.000 0.302 98 S C 0.206 174.840 174.600 0.057 0.000 1.082 98 S CA -0.587 57.617 58.200 0.007 0.000 1.009 98 S CB 1.106 64.271 63.200 -0.058 0.000 1.069 98 S HN 0.850 nan 8.310 nan 0.000 0.500 99 G N 0.935 109.798 108.800 0.106 0.000 2.537 99 G HA2 0.445 4.404 3.960 -0.000 0.000 0.273 99 G HA3 0.445 4.404 3.960 -0.000 0.000 0.273 99 G C 1.069 176.102 174.900 0.222 0.000 1.189 99 G CA -0.169 45.012 45.100 0.135 0.000 0.881 99 G HN 0.949 nan 8.290 nan 0.000 0.535 100 G N -0.849 108.044 108.800 0.155 0.000 2.470 100 G HA2 0.412 4.372 3.960 -0.000 0.000 0.220 100 G HA3 0.412 4.372 3.960 -0.000 0.000 0.220 100 G C 1.049 176.050 174.900 0.168 0.000 1.121 100 G CA 1.070 46.261 45.100 0.153 0.000 0.766 100 G HN 2.032 nan 8.290 nan 0.000 0.553 101 G N -2.521 106.331 108.800 0.087 0.000 2.629 101 G HA2 0.254 4.214 3.960 -0.000 0.000 0.686 101 G HA3 0.254 4.214 3.960 -0.000 0.000 0.686 101 G C -0.663 174.170 174.900 -0.112 0.000 1.232 101 G CA -0.363 44.582 45.100 -0.258 0.000 0.803 101 G HN 0.722 nan 8.290 nan 0.000 0.638 102 T N 2.064 116.540 114.554 -0.130 0.000 2.937 102 T HA 0.491 4.841 4.350 -0.000 0.000 0.297 102 T C -0.220 174.505 174.700 0.042 0.000 0.991 102 T CA -0.758 61.348 62.100 0.010 0.000 0.990 102 T CB 1.790 70.710 68.868 0.086 0.000 0.991 102 T HN 0.595 nan 8.240 nan 0.000 0.440 103 K N 3.339 123.766 120.400 0.044 0.000 2.284 103 K HA 0.298 4.618 4.320 -0.000 0.000 0.287 103 K C -0.731 175.941 176.600 0.120 0.000 1.081 103 K CA -0.720 55.611 56.287 0.073 0.000 0.910 103 K CB 0.556 33.089 32.500 0.054 0.000 1.088 103 K HN 0.469 nan 8.250 nan 0.000 0.478 104 L N 4.828 126.165 121.223 0.190 0.000 2.261 104 L HA 0.210 4.549 4.340 -0.000 0.000 0.289 104 L C 0.071 177.033 176.870 0.153 0.000 1.059 104 L CA 0.159 55.114 54.840 0.190 0.000 0.816 104 L CB 0.634 42.889 42.059 0.326 0.000 1.191 104 L HN 0.580 nan 8.230 nan 0.000 0.431 105 E N 5.307 125.590 120.200 0.137 0.000 2.214 105 E HA 0.363 4.713 4.350 -0.000 0.000 0.274 105 E C -0.963 175.717 176.600 0.133 0.000 0.977 105 E CA -0.878 55.618 56.400 0.160 0.000 0.827 105 E CB 1.145 30.979 29.700 0.223 0.000 1.130 105 E HN 0.511 nan 8.360 nan 0.000 0.394 106 I N 3.579 124.210 120.570 0.102 0.000 2.365 106 I HA 0.187 4.357 4.170 -0.000 0.000 0.291 106 I C 0.464 176.627 176.117 0.076 0.000 1.004 106 I CA -0.408 60.916 61.300 0.039 0.000 1.311 106 I CB 1.000 38.967 38.000 -0.055 0.000 1.401 106 I HN 0.553 nan 8.210 nan 0.000 0.491 107 K N 6.202 126.659 120.400 0.095 0.000 2.270 107 K HA 0.410 4.730 4.320 -0.000 0.000 0.276 107 K C -0.199 176.352 176.600 -0.081 0.000 1.023 107 K CA -0.337 56.045 56.287 0.159 0.000 0.955 107 K CB 1.001 33.598 32.500 0.162 0.000 0.975 107 K HN 0.619 nan 8.250 nan 0.000 0.471 108 R N 0.093 120.482 120.500 -0.185 0.000 2.781 108 R HA 0.561 4.901 4.340 -0.000 0.000 0.269 108 R C -1.431 174.900 176.300 0.052 0.000 1.025 108 R CA -1.019 54.958 56.100 -0.204 0.000 0.914 108 R CB 0.625 30.667 30.300 -0.429 0.000 1.236 108 R HN 0.488 nan 8.270 nan 0.000 0.465 109 A N 1.173 124.020 122.820 0.045 0.000 2.540 109 A HA 0.190 4.510 4.320 -0.000 0.000 0.239 109 A C -0.600 177.106 177.584 0.202 0.000 1.061 109 A CA 0.011 52.115 52.037 0.113 0.000 0.758 109 A CB -0.337 18.701 19.000 0.064 0.000 0.991 109 A HN 0.649 nan 8.150 nan 0.000 0.502 110 D N 0.703 121.243 120.400 0.232 0.000 2.423 110 D HA 0.424 5.064 4.640 -0.000 0.000 0.238 110 D C 0.228 176.690 176.300 0.271 0.000 1.142 110 D CA 1.226 55.405 54.000 0.298 0.000 0.884 110 D CB 0.859 41.770 40.800 0.185 0.000 1.199 110 D HN 0.717 nan 8.370 nan 0.000 0.438 111 A N 0.957 123.997 122.820 0.366 0.000 2.343 111 A HA 0.667 4.987 4.320 -0.000 0.000 0.316 111 A C -0.280 177.510 177.584 0.344 0.000 1.104 111 A CA -0.789 51.430 52.037 0.304 0.000 0.768 111 A CB 1.265 20.433 19.000 0.279 0.000 1.213 111 A HN 0.550 nan 8.150 nan 0.000 0.456 112 A N 4.735 127.698 122.820 0.239 0.000 2.451 112 A HA 0.606 4.926 4.320 -0.000 0.000 0.266 112 A C -2.122 175.559 177.584 0.161 0.000 1.119 112 A CA -1.179 50.976 52.037 0.197 0.000 0.786 112 A CB -0.531 18.550 19.000 0.135 0.000 1.061 112 A HN 0.616 nan 8.150 nan 0.000 0.503 113 P HA 0.107 nan 4.420 nan 0.000 0.268 113 P C -0.214 177.142 177.300 0.094 0.000 1.208 113 P CA 0.196 63.378 63.100 0.136 0.000 0.777 113 P CB 0.370 32.008 31.700 -0.104 0.000 0.875 114 T N 1.630 116.257 114.554 0.122 0.000 2.771 114 T HA 0.343 4.693 4.350 -0.000 0.000 0.291 114 T C 0.043 174.804 174.700 0.102 0.000 0.954 114 T CA -0.308 61.849 62.100 0.095 0.000 1.045 114 T CB 0.374 69.298 68.868 0.094 0.000 0.917 114 T HN 0.091 nan 8.240 nan 0.000 0.484 115 V N 3.459 123.413 119.914 0.066 0.000 2.495 115 V HA 0.658 4.778 4.120 -0.000 0.000 0.298 115 V C -0.185 175.941 176.094 0.052 0.000 1.031 115 V CA -0.856 61.478 62.300 0.056 0.000 0.871 115 V CB 1.758 33.573 31.823 -0.013 0.000 0.988 115 V HN 0.994 nan 8.190 nan 0.000 0.432 116 S N 5.024 120.782 115.700 0.096 0.000 2.547 116 S HA 0.758 5.228 4.470 -0.000 0.000 0.281 116 S C -0.676 173.873 174.600 -0.086 0.000 1.118 116 S CA -0.512 57.690 58.200 0.004 0.000 0.947 116 S CB 2.287 65.593 63.200 0.177 0.000 1.053 116 S HN 0.676 nan 8.310 nan 0.000 0.482 117 I N 2.059 122.440 120.570 -0.315 0.000 2.562 117 I HA 0.700 4.870 4.170 -0.000 0.000 0.301 117 I C -1.853 173.886 176.117 -0.629 0.000 1.003 117 I CA -1.161 59.993 61.300 -0.243 0.000 1.127 117 I CB 1.146 39.108 38.000 -0.063 0.000 1.304 117 I HN 0.634 nan 8.210 nan 0.000 0.446 118 F N 6.313 126.168 119.950 -0.158 0.000 2.573 118 F HA 0.495 5.022 4.527 -0.000 0.000 0.316 118 F C -2.325 173.234 175.800 -0.401 0.000 1.148 118 F CA -1.768 56.070 58.000 -0.270 0.000 0.940 118 F CB 1.502 40.359 39.000 -0.239 0.000 1.214 118 F HN 0.248 nan 8.300 nan 0.000 0.448 119 P HA 0.275 nan 4.420 nan 0.000 0.275 119 P C -2.649 174.479 177.300 -0.288 0.000 1.266 119 P CA -1.356 61.372 63.100 -0.620 0.000 0.793 119 P CB 0.045 31.291 31.700 -0.756 0.000 1.074 120 P HA 0.098 nan 4.420 nan 0.000 0.271 120 P C -0.375 176.822 177.300 -0.171 0.000 1.218 120 P CA 0.067 62.991 63.100 -0.293 0.000 0.780 120 P CB 0.201 31.608 31.700 -0.487 0.000 0.901 121 S N 0.312 115.936 115.700 -0.126 0.000 2.646 121 S HA 0.212 4.682 4.470 -0.000 0.000 0.276 121 S C 1.304 175.872 174.600 -0.054 0.000 1.222 121 S CA -0.505 57.651 58.200 -0.073 0.000 1.014 121 S CB 0.818 63.978 63.200 -0.066 0.000 0.991 121 S HN 0.303 nan 8.310 nan 0.000 0.533 122 S N 1.243 116.927 115.700 -0.026 0.000 2.380 122 S HA -0.205 4.265 4.470 -0.000 0.000 0.229 122 S C 1.756 176.344 174.600 -0.020 0.000 1.043 122 S CA 2.050 60.244 58.200 -0.011 0.000 1.038 122 S CB -0.607 62.592 63.200 -0.001 0.000 0.872 122 S HN 0.832 nan 8.310 nan 0.000 0.456 123 E N 0.985 121.168 120.200 -0.028 0.000 2.023 123 E HA -0.190 4.160 4.350 -0.000 0.000 0.196 123 E C 2.240 178.817 176.600 -0.037 0.000 1.003 123 E CA 1.291 57.674 56.400 -0.029 0.000 0.809 123 E CB -0.283 29.398 29.700 -0.032 0.000 0.755 123 E HN 0.516 nan 8.360 nan 0.000 0.449 124 Q N 0.201 119.967 119.800 -0.057 0.000 2.135 124 Q HA -0.162 4.177 4.340 -0.000 0.000 0.204 124 Q C 2.022 177.985 176.000 -0.061 0.000 0.981 124 Q CA 1.048 56.809 55.803 -0.069 0.000 0.856 124 Q CB -0.140 28.536 28.738 -0.104 0.000 0.902 124 Q HN 0.308 nan 8.270 nan 0.000 0.425 125 L N 0.308 121.498 121.223 -0.055 0.000 2.447 125 L HA -0.137 4.203 4.340 -0.000 0.000 0.225 125 L C 2.033 178.901 176.870 -0.004 0.000 1.148 125 L CA 1.449 56.273 54.840 -0.027 0.000 0.808 125 L CB -0.359 41.700 42.059 -0.000 0.000 0.928 125 L HN 0.428 nan 8.230 nan 0.000 0.448 126 T N -6.083 108.465 114.554 -0.011 0.000 3.054 126 T HA 0.042 4.392 4.350 -0.000 0.000 0.255 126 T C 1.579 176.275 174.700 -0.007 0.000 1.035 126 T CA 0.401 62.499 62.100 -0.003 0.000 0.941 126 T CB 0.171 69.038 68.868 -0.002 0.000 1.026 126 T HN 0.293 nan 8.240 nan 0.000 0.533 127 S N 0.359 116.049 115.700 -0.016 0.000 2.548 127 S HA 0.477 4.947 4.470 -0.000 0.000 0.215 127 S C 2.010 176.602 174.600 -0.012 0.000 0.976 127 S CA 0.286 58.476 58.200 -0.017 0.000 0.908 127 S CB -0.383 62.801 63.200 -0.026 0.000 0.781 127 S HN 1.103 nan 8.310 nan 0.000 0.519 128 G N 0.395 109.190 108.800 -0.008 0.000 2.195 128 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.246 128 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.246 128 G C 0.329 175.225 174.900 -0.006 0.000 0.984 128 G CA -0.231 44.870 45.100 0.001 0.000 0.633 128 G HN 1.083 nan 8.290 nan 0.000 0.525 129 G N -0.525 108.258 108.800 -0.029 0.000 2.461 129 G HA2 0.872 4.832 3.960 -0.000 0.000 0.329 129 G HA3 0.872 4.832 3.960 -0.000 0.000 0.329 129 G C -0.336 174.505 174.900 -0.098 0.000 1.170 129 G CA 0.108 45.177 45.100 -0.051 0.000 0.935 129 G HN 1.629 nan 8.290 nan 0.000 0.492 130 A N 0.236 122.972 122.820 -0.140 0.000 2.408 130 A HA 0.754 5.073 4.320 -0.000 0.000 0.295 130 A C -0.475 176.947 177.584 -0.269 0.000 1.040 130 A CA -0.507 51.360 52.037 -0.283 0.000 0.707 130 A CB 1.647 20.382 19.000 -0.443 0.000 1.235 130 A HN 0.814 nan 8.150 nan 0.000 0.418 131 S N 0.883 116.410 115.700 -0.288 0.000 2.561 131 S HA 0.576 5.046 4.470 -0.000 0.000 0.303 131 S C -0.518 173.927 174.600 -0.257 0.000 1.110 131 S CA -0.509 57.543 58.200 -0.247 0.000 1.034 131 S CB 1.546 64.633 63.200 -0.188 0.000 1.010 131 S HN 0.776 nan 8.310 nan 0.000 0.482 132 V N 3.258 123.021 119.914 -0.252 0.000 2.370 132 V HA 0.456 4.576 4.120 -0.000 0.000 0.279 132 V C -0.166 175.905 176.094 -0.039 0.000 1.029 132 V CA -0.728 61.502 62.300 -0.117 0.000 0.870 132 V CB 1.295 33.127 31.823 0.013 0.000 0.984 132 V HN 0.627 nan 8.190 nan 0.000 0.451 133 V N 4.860 124.784 119.914 0.017 0.000 2.347 133 V HA 0.304 4.424 4.120 -0.000 0.000 0.280 133 V C 0.030 176.150 176.094 0.044 0.000 1.021 133 V CA -0.286 61.974 62.300 -0.067 0.000 0.847 133 V CB 1.446 33.061 31.823 -0.347 0.000 0.990 133 V HN 1.072 nan 8.190 nan 0.000 0.444 134 c N 7.293 125.972 118.600 0.132 0.000 2.355 134 c HA 0.730 5.300 4.570 -0.000 0.000 0.332 134 c C -0.655 173.428 174.090 -0.011 0.000 1.255 134 c CA -0.639 55.728 56.329 0.062 0.000 1.792 134 c CB 0.007 42.541 42.510 0.041 0.000 2.300 134 c HN 0.654 nan 8.230 nan 0.000 0.515 135 F N 5.711 125.769 119.950 0.179 0.000 2.444 135 F HA 0.658 5.185 4.527 -0.000 0.000 0.342 135 F C -0.175 175.679 175.800 0.091 0.000 1.121 135 F CA -0.982 57.098 58.000 0.133 0.000 0.997 135 F CB 1.448 40.548 39.000 0.168 0.000 1.130 135 F HN 0.301 nan 8.300 nan 0.000 0.454 136 L N 4.329 125.732 121.223 0.300 0.000 2.318 136 L HA 0.420 4.760 4.340 -0.000 0.000 0.277 136 L C -0.511 176.572 176.870 0.355 0.000 1.008 136 L CA -0.089 54.857 54.840 0.177 0.000 0.846 136 L CB 1.108 43.140 42.059 -0.044 0.000 1.220 136 L HN 0.528 nan 8.230 nan 0.000 0.423 137 N N 2.174 121.062 118.700 0.313 0.000 2.314 137 N HA 0.374 5.114 4.740 -0.000 0.000 0.304 137 N C -0.646 175.027 175.510 0.271 0.000 1.073 137 N CA -0.980 52.237 53.050 0.279 0.000 0.822 137 N CB 1.185 39.753 38.487 0.134 0.000 1.280 137 N HN 0.543 nan 8.380 nan 0.000 0.489 138 N N 0.729 119.512 118.700 0.140 0.000 2.688 138 N HA -0.221 4.519 4.740 -0.000 0.000 0.258 138 N C -1.413 174.189 175.510 0.154 0.000 1.016 138 N CA 0.598 53.688 53.050 0.065 0.000 0.747 138 N CB -1.283 37.236 38.487 0.053 0.000 0.895 138 N HN 0.369 nan 8.380 nan 0.000 0.543 139 F N -1.736 118.292 119.950 0.130 0.000 2.541 139 F HA 0.837 5.363 4.527 -0.000 0.000 0.331 139 F C -0.292 175.709 175.800 0.335 0.000 1.057 139 F CA -1.440 56.633 58.000 0.120 0.000 0.975 139 F CB 1.264 40.181 39.000 -0.139 0.000 1.246 139 F HN 0.018 nan 8.300 nan 0.000 0.484 140 Y N 1.863 122.395 120.300 0.387 0.000 2.480 140 Y HA 0.466 5.016 4.550 -0.000 0.000 0.329 140 Y C -2.968 173.212 175.900 0.468 0.000 1.127 140 Y CA -2.124 56.202 58.100 0.376 0.000 1.037 140 Y CB 2.427 41.032 38.460 0.240 0.000 1.320 140 Y HN 0.537 nan 8.280 nan 0.000 0.446 141 P HA 0.198 nan 4.420 nan 0.000 0.279 141 P C -0.536 176.750 177.300 -0.024 0.000 1.276 141 P CA -0.265 62.421 63.100 -0.690 0.000 0.801 141 P CB 1.223 32.511 31.700 -0.687 0.000 1.127 142 K N -0.620 119.547 120.400 -0.388 0.000 2.209 142 K HA -0.054 4.266 4.320 -0.000 0.000 0.204 142 K C 0.125 176.774 176.600 0.083 0.000 1.048 142 K CA 1.024 57.086 56.287 -0.375 0.000 0.940 142 K CB -0.763 31.024 32.500 -1.188 0.000 0.729 142 K HN 0.357 nan 8.250 nan 0.000 0.451 143 D N 2.140 122.535 120.400 -0.008 0.000 2.383 143 D HA 0.048 4.688 4.640 -0.000 0.000 0.275 143 D C -0.154 176.253 176.300 0.179 0.000 1.344 143 D CA 0.601 54.625 54.000 0.040 0.000 0.984 143 D CB 0.458 41.240 40.800 -0.029 0.000 1.104 143 D HN 0.267 nan 8.370 nan 0.000 0.524 144 I N 1.449 122.130 120.570 0.185 0.000 3.095 144 I HA 0.287 4.457 4.170 -0.000 0.000 0.310 144 I C -1.486 174.696 176.117 0.108 0.000 1.196 144 I CA -0.956 60.423 61.300 0.131 0.000 0.985 144 I CB 2.807 40.719 38.000 -0.145 0.000 1.250 144 I HN 0.027 nan 8.210 nan 0.000 0.446 145 N N 3.344 122.070 118.700 0.042 0.000 2.296 145 N HA 0.608 5.348 4.740 -0.000 0.000 0.294 145 N C -1.924 173.584 175.510 -0.004 0.000 1.033 145 N CA -0.324 52.754 53.050 0.046 0.000 0.839 145 N CB 2.337 40.843 38.487 0.032 0.000 1.395 145 N HN 0.334 nan 8.380 nan 0.000 0.479 146 V N 3.666 123.594 119.914 0.023 0.000 2.483 146 V HA 0.537 4.657 4.120 -0.000 0.000 0.297 146 V C -1.131 174.959 176.094 -0.005 0.000 1.027 146 V CA -0.596 61.680 62.300 -0.041 0.000 0.855 146 V CB 1.310 33.113 31.823 -0.034 0.000 0.995 146 V HN 0.590 nan 8.190 nan 0.000 0.424 147 K N 5.462 125.803 120.400 -0.098 0.000 2.324 147 K HA 0.449 4.769 4.320 -0.000 0.000 0.253 147 K C -1.819 174.709 176.600 -0.121 0.000 0.932 147 K CA -0.569 55.704 56.287 -0.023 0.000 0.799 147 K CB 1.685 34.175 32.500 -0.018 0.000 1.154 147 K HN 0.689 nan 8.250 nan 0.000 0.425 148 W N 2.929 124.234 121.300 0.008 0.000 2.469 148 W HA 0.394 5.054 4.660 -0.000 0.000 0.320 148 W C -0.099 176.411 176.519 -0.014 0.000 1.086 148 W CA -0.515 56.838 57.345 0.012 0.000 1.211 148 W CB 1.322 30.800 29.460 0.030 0.000 1.298 148 W HN 0.229 nan 8.180 nan 0.000 0.525 149 K N 4.459 124.960 120.400 0.167 0.000 2.604 149 K HA 0.404 4.724 4.320 -0.000 0.000 0.247 149 K C -0.923 175.654 176.600 -0.038 0.000 0.956 149 K CA -0.661 55.648 56.287 0.036 0.000 0.896 149 K CB 1.386 33.870 32.500 -0.028 0.000 1.131 149 K HN 0.362 nan 8.250 nan 0.000 0.440 150 I N 3.455 123.947 120.570 -0.131 0.000 2.337 150 I HA -0.017 4.153 4.170 -0.000 0.000 0.291 150 I C 0.483 176.374 176.117 -0.378 0.000 1.046 150 I CA 0.265 61.317 61.300 -0.412 0.000 1.324 150 I CB 0.613 38.304 38.000 -0.515 0.000 1.409 150 I HN 0.735 nan 8.210 nan 0.000 0.494 151 D N 4.934 125.096 120.400 -0.396 0.000 3.006 151 D HA -0.234 4.406 4.640 -0.000 0.000 0.208 151 D C 1.061 177.276 176.300 -0.141 0.000 1.116 151 D CA 1.894 55.756 54.000 -0.231 0.000 0.998 151 D CB -0.614 40.105 40.800 -0.135 0.000 1.124 151 D HN 1.057 nan 8.370 nan 0.000 0.413 152 G N -1.793 106.929 108.800 -0.130 0.000 2.672 152 G HA2 -0.115 3.844 3.960 -0.000 0.000 0.197 152 G HA3 -0.115 3.844 3.960 -0.000 0.000 0.197 152 G C 0.143 175.005 174.900 -0.063 0.000 0.995 152 G CA 0.439 45.489 45.100 -0.082 0.000 0.754 152 G HN 0.404 nan 8.290 nan 0.000 0.505 153 S N 0.751 116.406 115.700 -0.075 0.000 2.480 153 S HA 0.490 4.960 4.470 -0.000 0.000 0.286 153 S C 0.020 174.601 174.600 -0.031 0.000 1.180 153 S CA -0.403 57.767 58.200 -0.049 0.000 1.075 153 S CB 1.690 64.859 63.200 -0.051 0.000 0.996 153 S HN 0.421 nan 8.310 nan 0.000 0.487 154 E N 2.588 122.785 120.200 -0.005 0.000 2.328 154 E HA 0.053 4.403 4.350 -0.000 0.000 0.265 154 E C -0.017 176.601 176.600 0.031 0.000 1.057 154 E CA -0.245 56.171 56.400 0.027 0.000 0.916 154 E CB 0.395 30.113 29.700 0.029 0.000 0.993 154 E HN 0.315 nan 8.360 nan 0.000 0.446 155 R N 3.580 124.114 120.500 0.057 0.000 2.346 155 R HA 0.144 4.484 4.340 -0.000 0.000 0.311 155 R C 0.104 176.447 176.300 0.071 0.000 0.983 155 R CA 0.063 56.189 56.100 0.043 0.000 0.880 155 R CB 1.049 31.361 30.300 0.020 0.000 1.100 155 R HN 0.632 nan 8.270 nan 0.000 0.453 156 Q N 1.975 121.802 119.800 0.045 0.000 2.353 156 Q HA 0.196 4.536 4.340 -0.000 0.000 0.240 156 Q C -0.443 175.572 176.000 0.025 0.000 0.868 156 Q CA 0.104 55.938 55.803 0.051 0.000 0.944 156 Q CB 0.664 29.432 28.738 0.050 0.000 1.104 156 Q HN 0.640 nan 8.270 nan 0.000 0.531 157 N N 0.200 118.904 118.700 0.007 0.000 2.422 157 N HA 0.355 5.094 4.740 -0.000 0.000 0.264 157 N C 0.204 175.691 175.510 -0.038 0.000 1.063 157 N CA 0.465 53.511 53.050 -0.007 0.000 0.959 157 N CB 1.324 39.811 38.487 0.000 0.000 1.087 157 N HN 0.257 nan 8.380 nan 0.000 0.483 158 G N 0.528 109.296 108.800 -0.054 0.000 2.159 158 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.170 158 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.170 158 G C -0.407 174.397 174.900 -0.159 0.000 1.007 158 G CA -0.570 44.475 45.100 -0.092 0.000 0.672 158 G HN 0.436 nan 8.290 nan 0.000 0.507 159 V N 1.572 121.402 119.914 -0.139 0.000 2.394 159 V HA 0.710 4.830 4.120 -0.000 0.000 0.282 159 V C 0.501 176.546 176.094 -0.083 0.000 1.031 159 V CA -0.562 61.631 62.300 -0.178 0.000 0.881 159 V CB 1.713 33.465 31.823 -0.118 0.000 0.982 159 V HN 0.285 nan 8.190 nan 0.000 0.451 160 L N 5.087 126.251 121.223 -0.098 0.000 2.341 160 L HA 0.561 4.901 4.340 -0.000 0.000 0.278 160 L C -0.228 176.586 176.870 -0.093 0.000 1.005 160 L CA -0.319 54.485 54.840 -0.059 0.000 0.818 160 L CB 1.977 44.006 42.059 -0.050 0.000 1.259 160 L HN 0.684 nan 8.230 nan 0.000 0.418 161 N N 1.090 119.697 118.700 -0.154 0.000 2.370 161 N HA 0.528 5.268 4.740 -0.000 0.000 0.303 161 N C -1.234 173.958 175.510 -0.530 0.000 1.103 161 N CA -0.524 52.269 53.050 -0.428 0.000 0.848 161 N CB 2.139 40.182 38.487 -0.741 0.000 1.235 161 N HN 0.302 nan 8.380 nan 0.000 0.496 162 S N 0.963 116.344 115.700 -0.532 0.000 2.614 162 S HA 0.422 4.892 4.470 -0.000 0.000 0.288 162 S C -1.548 172.916 174.600 -0.227 0.000 1.137 162 S CA -0.677 57.372 58.200 -0.251 0.000 0.992 162 S CB 0.639 63.825 63.200 -0.023 0.000 1.026 162 S HN 0.432 nan 8.310 nan 0.000 0.486 163 W N 3.209 124.595 121.300 0.143 0.000 2.496 163 W HA 0.337 4.997 4.660 -0.000 0.000 0.327 163 W C 0.915 177.514 176.519 0.133 0.000 1.086 163 W CA -0.859 56.586 57.345 0.167 0.000 1.222 163 W CB 1.321 30.882 29.460 0.168 0.000 1.304 163 W HN 0.693 nan 8.180 nan 0.000 0.547 164 T N -1.201 113.544 114.554 0.318 0.000 2.732 164 T HA 0.161 4.511 4.350 -0.000 0.000 0.287 164 T C -0.045 174.789 174.700 0.224 0.000 0.993 164 T CA -0.464 61.755 62.100 0.199 0.000 0.966 164 T CB 1.219 70.143 68.868 0.093 0.000 1.047 164 T HN 0.165 nan 8.240 nan 0.000 0.527 165 D N 0.333 120.804 120.400 0.118 0.000 2.294 165 D HA 0.197 4.837 4.640 -0.000 0.000 0.250 165 D C 0.189 176.436 176.300 -0.089 0.000 1.058 165 D CA -0.375 53.674 54.000 0.083 0.000 0.950 165 D CB 0.934 41.767 40.800 0.054 0.000 1.158 165 D HN 0.632 nan 8.370 nan 0.000 0.453 166 Q N 1.002 120.656 119.800 -0.242 0.000 2.304 166 Q HA -0.065 4.275 4.340 -0.000 0.000 0.301 166 Q C -0.238 175.582 176.000 -0.300 0.000 1.063 166 Q CA 0.419 55.875 55.803 -0.578 0.000 0.947 166 Q CB 0.595 29.018 28.738 -0.526 0.000 1.201 166 Q HN 0.364 nan 8.270 nan 0.000 0.389 167 D N 1.834 122.049 120.400 -0.308 0.000 2.350 167 D HA 0.030 4.670 4.640 -0.000 0.000 0.249 167 D C 0.127 176.336 176.300 -0.151 0.000 1.119 167 D CA -0.006 53.885 54.000 -0.182 0.000 0.886 167 D CB 1.319 42.022 40.800 -0.163 0.000 1.195 167 D HN 0.574 nan 8.370 nan 0.000 0.437 168 S N 3.287 118.927 115.700 -0.100 0.000 2.355 168 S HA -0.144 4.325 4.470 -0.000 0.000 0.222 168 S C 1.737 176.292 174.600 -0.075 0.000 1.031 168 S CA 0.634 58.789 58.200 -0.075 0.000 0.993 168 S CB 0.026 63.197 63.200 -0.048 0.000 0.859 168 S HN 0.553 nan 8.310 nan 0.000 0.453 169 K N 1.637 121.995 120.400 -0.071 0.000 2.009 169 K HA -0.180 4.140 4.320 -0.000 0.000 0.210 169 K C 1.017 177.572 176.600 -0.076 0.000 1.049 169 K CA 2.110 58.360 56.287 -0.063 0.000 0.929 169 K CB -0.229 32.240 32.500 -0.053 0.000 0.714 169 K HN 0.504 nan 8.250 nan 0.000 0.440 170 D N -2.229 118.113 120.400 -0.096 0.000 2.520 170 D HA 0.090 4.729 4.640 -0.000 0.000 0.223 170 D C -0.043 176.164 176.300 -0.155 0.000 1.186 170 D CA 0.170 54.108 54.000 -0.104 0.000 0.821 170 D CB 0.436 41.190 40.800 -0.076 0.000 1.072 170 D HN 0.097 nan 8.370 nan 0.000 0.518 171 S N -0.743 114.839 115.700 -0.197 0.000 3.084 171 S HA -0.179 4.291 4.470 -0.000 0.000 0.277 171 S C 0.643 175.034 174.600 -0.350 0.000 1.295 171 S CA 1.127 59.154 58.200 -0.287 0.000 1.170 171 S CB -2.366 60.650 63.200 -0.307 0.000 1.412 171 S HN 0.857 nan 8.310 nan 0.000 0.669 172 T N -0.718 113.685 114.554 -0.252 0.000 2.816 172 T HA 0.651 5.001 4.350 -0.000 0.000 0.282 172 T C -0.193 174.272 174.700 -0.391 0.000 0.993 172 T CA -0.344 61.651 62.100 -0.176 0.000 0.994 172 T CB 0.656 69.476 68.868 -0.081 0.000 1.025 172 T HN 0.189 nan 8.240 nan 0.000 0.529 173 Y N -0.577 119.531 120.300 -0.321 0.000 2.487 173 Y HA 0.631 5.180 4.550 -0.000 0.000 0.337 173 Y C 0.630 176.142 175.900 -0.645 0.000 1.076 173 Y CA -0.859 56.974 58.100 -0.446 0.000 1.115 173 Y CB 2.434 40.570 38.460 -0.540 0.000 1.235 173 Y HN 0.756 nan 8.280 nan 0.000 0.468 174 S N 2.802 118.437 115.700 -0.109 0.000 2.638 174 S HA 0.742 5.212 4.470 -0.000 0.000 0.302 174 S C -1.196 173.585 174.600 0.302 0.000 1.096 174 S CA -0.882 57.377 58.200 0.099 0.000 0.953 174 S CB 1.826 65.063 63.200 0.061 0.000 1.107 174 S HN 0.665 nan 8.310 nan 0.000 0.503 175 M N 1.984 121.826 119.600 0.404 0.000 2.520 175 M HA 0.524 5.004 4.480 -0.000 0.000 0.283 175 M C -1.579 174.818 176.300 0.163 0.000 1.237 175 M CA -0.441 54.994 55.300 0.226 0.000 0.885 175 M CB 2.103 34.849 32.600 0.243 0.000 1.727 175 M HN 0.693 nan 8.290 nan 0.000 0.468 176 S N 2.098 117.821 115.700 0.037 0.000 2.473 176 S HA 0.695 5.165 4.470 -0.000 0.000 0.307 176 S C -1.249 173.333 174.600 -0.029 0.000 1.094 176 S CA -0.423 57.858 58.200 0.134 0.000 1.070 176 S CB 1.909 65.246 63.200 0.228 0.000 1.019 176 S HN 0.697 nan 8.310 nan 0.000 0.480 177 S N 2.351 118.099 115.700 0.080 0.000 2.502 177 S HA 0.752 5.222 4.470 -0.000 0.000 0.304 177 S C -1.119 173.601 174.600 0.200 0.000 1.097 177 S CA -0.367 57.929 58.200 0.161 0.000 1.045 177 S CB 1.340 64.765 63.200 0.375 0.000 1.019 177 S HN 0.836 nan 8.310 nan 0.000 0.481 178 T N 4.450 119.001 114.554 -0.005 0.000 2.937 178 T HA 0.404 4.754 4.350 -0.000 0.000 0.297 178 T C -1.366 173.078 174.700 -0.427 0.000 0.991 178 T CA -0.392 61.599 62.100 -0.182 0.000 0.990 178 T CB 1.071 69.859 68.868 -0.132 0.000 0.991 178 T HN 0.507 nan 8.240 nan 0.000 0.440 179 L N 4.026 124.799 121.223 -0.750 0.000 2.276 179 L HA 0.651 4.990 4.340 -0.000 0.000 0.286 179 L C -0.375 176.241 176.870 -0.423 0.000 1.024 179 L CA 0.188 54.569 54.840 -0.766 0.000 0.826 179 L CB 1.093 42.375 42.059 -1.295 0.000 1.211 179 L HN 0.526 nan 8.230 nan 0.000 0.422 180 T N 6.612 121.003 114.554 -0.272 0.000 2.756 180 T HA 0.620 4.970 4.350 -0.000 0.000 0.290 180 T C -0.164 174.469 174.700 -0.111 0.000 0.985 180 T CA -0.179 61.812 62.100 -0.182 0.000 0.955 180 T CB 0.551 69.333 68.868 -0.143 0.000 0.930 180 T HN 0.438 nan 8.240 nan 0.000 0.451 181 L N 2.384 123.562 121.223 -0.074 0.000 2.304 181 L HA 0.638 4.978 4.340 -0.000 0.000 0.268 181 L C 0.911 177.792 176.870 0.019 0.000 1.010 181 L CA -1.186 53.665 54.840 0.017 0.000 0.813 181 L CB 1.487 43.629 42.059 0.138 0.000 1.315 181 L HN 0.568 nan 8.230 nan 0.000 0.445 182 T N -2.998 111.592 114.554 0.059 0.000 2.897 182 T HA 0.155 4.505 4.350 -0.000 0.000 0.294 182 T C 0.849 175.618 174.700 0.114 0.000 1.004 182 T CA -0.734 61.400 62.100 0.056 0.000 1.106 182 T CB 1.432 70.329 68.868 0.049 0.000 0.949 182 T HN 0.678 nan 8.240 nan 0.000 0.520 183 K N 1.634 122.089 120.400 0.091 0.000 2.077 183 K HA -0.306 4.014 4.320 -0.000 0.000 0.213 183 K C 1.197 177.904 176.600 0.179 0.000 1.051 183 K CA 2.573 58.953 56.287 0.153 0.000 0.929 183 K CB -0.492 32.064 32.500 0.093 0.000 0.715 183 K HN 0.732 nan 8.250 nan 0.000 0.451 184 D N 0.495 120.961 120.400 0.110 0.000 2.137 184 D HA -0.195 4.445 4.640 -0.000 0.000 0.189 184 D C 1.999 178.358 176.300 0.099 0.000 0.998 184 D CA 1.547 55.596 54.000 0.083 0.000 0.839 184 D CB -0.262 40.571 40.800 0.054 0.000 0.962 184 D HN 0.260 nan 8.370 nan 0.000 0.446 185 E N -0.311 119.967 120.200 0.130 0.000 2.058 185 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 185 E C 2.088 178.857 176.600 0.282 0.000 0.997 185 E CA 0.729 57.235 56.400 0.177 0.000 0.801 185 E CB -0.694 29.110 29.700 0.175 0.000 0.746 185 E HN 0.472 nan 8.360 nan 0.000 0.450 186 Y N 2.010 122.418 120.300 0.179 0.000 2.151 186 Y HA -0.197 4.353 4.550 -0.000 0.000 0.284 186 Y C 1.820 177.868 175.900 0.247 0.000 1.166 186 Y CA 1.933 60.178 58.100 0.241 0.000 1.163 186 Y CB -0.067 38.453 38.460 0.100 0.000 0.974 186 Y HN 0.071 nan 8.280 nan 0.000 0.511 187 E N -0.007 120.206 120.200 0.022 0.000 2.478 187 E HA -0.107 4.242 4.350 -0.000 0.000 0.198 187 E C 1.253 177.775 176.600 -0.131 0.000 1.046 187 E CA 0.384 56.724 56.400 -0.101 0.000 0.870 187 E CB -0.049 29.669 29.700 0.029 0.000 0.818 187 E HN 0.574 nan 8.360 nan 0.000 0.527 188 R N 0.331 120.738 120.500 -0.154 0.000 2.426 188 R HA 0.167 4.507 4.340 -0.000 0.000 0.263 188 R C 0.193 176.126 176.300 -0.612 0.000 0.961 188 R CA 0.151 56.048 56.100 -0.338 0.000 1.086 188 R CB 0.290 30.362 30.300 -0.379 0.000 1.186 188 R HN 0.071 nan 8.270 nan 0.000 0.537 189 H N -1.594 117.402 119.070 -0.122 0.000 2.985 189 H HA 0.205 4.761 4.556 -0.000 0.000 0.360 189 H C -0.203 175.010 175.328 -0.192 0.000 1.221 189 H CA -0.818 55.122 56.048 -0.180 0.000 1.121 189 H CB 2.030 31.633 29.762 -0.264 0.000 1.854 189 H HN -0.134 nan 8.280 nan 0.000 0.551 190 N N -0.388 118.250 118.700 -0.105 0.000 2.831 190 N HA -0.019 4.721 4.740 -0.000 0.000 0.233 190 N C -0.051 175.328 175.510 -0.219 0.000 1.031 190 N CA 0.232 53.209 53.050 -0.120 0.000 1.198 190 N CB 0.485 38.917 38.487 -0.090 0.000 1.595 190 N HN 0.303 nan 8.380 nan 0.000 0.588 191 S N -0.334 115.201 115.700 -0.275 0.000 2.499 191 S HA 0.327 4.797 4.470 -0.000 0.000 0.275 191 S C -1.397 172.922 174.600 -0.469 0.000 1.257 191 S CA -0.303 57.718 58.200 -0.297 0.000 1.050 191 S CB -0.242 62.848 63.200 -0.183 0.000 0.937 191 S HN 0.249 nan 8.310 nan 0.000 0.490 192 Y N 1.988 122.048 120.300 -0.400 0.000 2.377 192 Y HA 0.435 4.985 4.550 -0.000 0.000 0.339 192 Y C 0.448 176.318 175.900 -0.049 0.000 1.011 192 Y CA -0.610 57.379 58.100 -0.186 0.000 1.093 192 Y CB 2.240 40.577 38.460 -0.206 0.000 1.201 192 Y HN 0.487 nan 8.280 nan 0.000 0.455 193 T N 1.278 115.918 114.554 0.143 0.000 2.965 193 T HA 0.302 4.651 4.350 -0.000 0.000 0.306 193 T C -0.901 173.589 174.700 -0.350 0.000 0.991 193 T CA -0.786 61.282 62.100 -0.055 0.000 1.001 193 T CB -0.050 68.770 68.868 -0.079 0.000 0.984 193 T HN 0.788 nan 8.240 nan 0.000 0.446 194 c N 2.933 121.140 118.600 -0.656 0.000 2.325 194 c HA 0.639 5.209 4.570 -0.000 0.000 0.347 194 c C 0.149 173.928 174.090 -0.518 0.000 1.263 194 c CA -0.729 54.954 56.329 -1.077 0.000 1.806 194 c CB -0.683 41.067 42.510 -1.267 0.000 2.405 194 c HN 0.854 nan 8.230 nan 0.000 0.537 195 E N 2.591 122.536 120.200 -0.425 0.000 2.175 195 E HA 0.563 4.913 4.350 -0.000 0.000 0.278 195 E C -0.395 176.093 176.600 -0.188 0.000 0.969 195 E CA -0.237 56.024 56.400 -0.231 0.000 0.796 195 E CB 1.984 31.591 29.700 -0.155 0.000 1.104 195 E HN 0.915 nan 8.360 nan 0.000 0.395 196 A N 2.773 125.509 122.820 -0.139 0.000 2.328 196 A HA 0.323 4.642 4.320 -0.000 0.000 0.318 196 A C -0.287 177.261 177.584 -0.060 0.000 1.347 196 A CA -0.754 51.213 52.037 -0.117 0.000 0.842 196 A CB 0.319 19.236 19.000 -0.138 0.000 1.148 196 A HN 0.480 nan 8.150 nan 0.000 0.499 197 T N 2.720 117.251 114.554 -0.037 0.000 2.747 197 T HA 0.406 4.756 4.350 -0.000 0.000 0.301 197 T C -0.271 174.460 174.700 0.052 0.000 0.952 197 T CA 0.074 62.174 62.100 -0.000 0.000 0.983 197 T CB -0.055 68.810 68.868 -0.004 0.000 0.930 197 T HN 0.707 nan 8.240 nan 0.000 0.494 198 H N 2.126 121.156 119.070 -0.067 0.000 2.928 198 H HA 0.276 4.831 4.556 -0.000 0.000 0.371 198 H C 0.786 176.099 175.328 -0.026 0.000 1.186 198 H CA -0.924 55.088 56.048 -0.059 0.000 1.134 198 H CB 1.890 31.597 29.762 -0.091 0.000 1.824 198 H HN 0.607 nan 8.280 nan 0.000 0.554 199 K N 0.467 120.528 120.400 -0.565 0.000 2.442 199 K HA -0.044 4.276 4.320 -0.000 0.000 0.198 199 K C 0.773 177.257 176.600 -0.194 0.000 1.042 199 K CA 1.651 57.743 56.287 -0.326 0.000 0.958 199 K CB -0.067 32.245 32.500 -0.313 0.000 0.766 199 K HN 0.439 nan 8.250 nan 0.000 0.474 200 T N -1.573 112.897 114.554 -0.140 0.000 3.163 200 T HA 0.012 4.362 4.350 -0.000 0.000 0.260 200 T C 0.547 175.273 174.700 0.043 0.000 1.156 200 T CA 0.104 62.228 62.100 0.041 0.000 1.072 200 T CB -0.028 68.965 68.868 0.207 0.000 0.937 200 T HN 0.220 nan 8.240 nan 0.000 0.528 201 S N -1.211 114.498 115.700 0.016 0.000 2.587 201 S HA 0.423 4.893 4.470 -0.000 0.000 0.269 201 S C 0.591 175.188 174.600 -0.005 0.000 1.154 201 S CA -0.464 57.743 58.200 0.012 0.000 0.824 201 S CB 1.248 64.463 63.200 0.023 0.000 1.118 201 S HN 0.094 nan 8.310 nan 0.000 0.462 202 T N 1.737 116.287 114.554 -0.006 0.000 2.901 202 T HA 0.149 4.499 4.350 -0.000 0.000 0.252 202 T C 0.877 175.570 174.700 -0.011 0.000 1.035 202 T CA 0.994 63.087 62.100 -0.011 0.000 1.142 202 T CB -0.399 68.464 68.868 -0.010 0.000 0.869 202 T HN 0.828 nan 8.240 nan 0.000 0.442 203 S N 2.354 118.049 115.700 -0.008 0.000 2.554 203 S HA 0.526 4.995 4.470 -0.000 0.000 0.278 203 S C -2.906 171.687 174.600 -0.012 0.000 1.242 203 S CA -1.606 56.587 58.200 -0.011 0.000 1.051 203 S CB 0.872 64.065 63.200 -0.011 0.000 0.986 203 S HN -0.011 nan 8.310 nan 0.000 0.502 204 P HA 0.219 nan 4.420 nan 0.000 0.269 204 P C -0.682 176.600 177.300 -0.031 0.000 1.215 204 P CA -0.341 62.742 63.100 -0.027 0.000 0.780 204 P CB 0.166 31.840 31.700 -0.043 0.000 0.898 205 I N 1.185 121.733 120.570 -0.036 0.000 2.379 205 I HA 0.162 4.332 4.170 -0.000 0.000 0.290 205 I C 0.086 176.161 176.117 -0.070 0.000 1.063 205 I CA -0.370 60.905 61.300 -0.042 0.000 1.351 205 I CB 0.384 38.361 38.000 -0.037 0.000 1.410 205 I HN -0.037 nan 8.210 nan 0.000 0.505 206 V N 7.539 127.415 119.914 -0.064 0.000 2.435 206 V HA 0.458 4.577 4.120 -0.000 0.000 0.290 206 V C 0.047 176.096 176.094 -0.075 0.000 1.030 206 V CA -0.613 61.638 62.300 -0.082 0.000 0.881 206 V CB 1.776 33.560 31.823 -0.066 0.000 0.983 206 V HN 0.578 nan 8.190 nan 0.000 0.445 207 K N 3.139 123.479 120.400 -0.100 0.000 2.443 207 K HA 0.740 5.060 4.320 -0.000 0.000 0.252 207 K C -1.076 175.500 176.600 -0.040 0.000 0.933 207 K CA -0.429 55.816 56.287 -0.070 0.000 0.792 207 K CB 2.288 34.737 32.500 -0.086 0.000 1.185 207 K HN 0.693 nan 8.250 nan 0.000 0.425 208 S N 1.518 117.235 115.700 0.029 0.000 2.651 208 S HA 0.794 5.264 4.470 -0.000 0.000 0.279 208 S C -1.064 173.677 174.600 0.235 0.000 1.148 208 S CA -0.917 57.337 58.200 0.089 0.000 0.837 208 S CB 1.376 64.586 63.200 0.017 0.000 1.138 208 S HN 0.569 nan 8.310 nan 0.000 0.478 209 F N -0.886 119.114 119.950 0.082 0.000 2.711 209 F HA 0.676 5.203 4.527 -0.000 0.000 0.313 209 F C -1.747 174.133 175.800 0.134 0.000 1.141 209 F CA -0.985 57.065 58.000 0.084 0.000 0.941 209 F CB 1.183 40.225 39.000 0.070 0.000 1.349 209 F HN 0.380 nan 8.300 nan 0.000 0.464 210 N N 2.612 121.372 118.700 0.100 0.000 2.476 210 N HA 0.292 5.032 4.740 -0.000 0.000 0.257 210 N C -0.451 175.149 175.510 0.151 0.000 0.970 210 N CA -0.643 52.404 53.050 -0.004 0.000 0.938 210 N CB 2.174 40.681 38.487 0.035 0.000 1.144 210 N HN 0.686 nan 8.380 nan 0.000 0.500 211 R N 0.000 120.537 120.500 0.062 0.000 2.786 211 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 211 R CA 0.000 56.253 56.100 0.255 0.000 0.921 211 R CB 0.000 30.337 30.300 0.061 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535