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 1nd0_1_E DATA FIRST_RESID 1 DATA SEQUENCE DVVMTQSPKT ISVTIGQPAS IScKSSSNGK TFLNWLLQRP GQSPKRLIYL DATA SEQUENCE GTKLDSGVPD RFTGSGSGTD FTLKISRVEA EDLGVYYcWQ GTHFPYTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.282 176.300 -0.029 0.000 2.045 1 D CA 0.000 53.965 54.000 -0.059 0.000 0.868 1 D CB 0.000 40.751 40.800 -0.082 0.000 0.688 2 V N 1.213 121.119 119.914 -0.013 0.000 2.485 2 V HA 0.158 4.280 4.120 0.003 0.000 0.287 2 V C 0.297 176.415 176.094 0.040 0.000 1.022 2 V CA -0.072 62.244 62.300 0.026 0.000 1.067 2 V CB 0.761 32.642 31.823 0.097 0.000 0.967 2 V HN 0.260 nan 8.190 nan 0.000 0.479 3 V N 6.984 126.923 119.914 0.042 0.000 2.481 3 V HA 0.457 4.578 4.120 0.003 0.000 0.286 3 V C 0.184 176.319 176.094 0.068 0.000 1.042 3 V CA -0.713 61.617 62.300 0.050 0.000 0.928 3 V CB 1.695 33.542 31.823 0.041 0.000 0.986 3 V HN 0.704 nan 8.190 nan 0.000 0.462 4 M N 3.425 123.070 119.600 0.075 0.000 2.114 4 M HA 0.383 4.864 4.480 0.003 0.000 0.332 4 M C -0.234 176.119 176.300 0.089 0.000 1.014 4 M CA -0.224 55.123 55.300 0.080 0.000 0.956 4 M CB 1.009 33.650 32.600 0.069 0.000 1.551 4 M HN 0.557 nan 8.290 nan 0.000 0.427 5 T N 4.034 118.644 114.554 0.093 0.000 2.756 5 T HA 0.452 4.804 4.350 0.003 0.000 0.290 5 T C 0.150 174.918 174.700 0.113 0.000 0.985 5 T CA -0.513 61.644 62.100 0.094 0.000 0.955 5 T CB 1.064 69.981 68.868 0.082 0.000 0.930 5 T HN 0.483 nan 8.240 nan 0.000 0.451 6 Q N 1.944 121.815 119.800 0.119 0.000 2.235 6 Q HA 0.700 5.042 4.340 0.003 0.000 0.256 6 Q C -0.373 175.702 176.000 0.124 0.000 0.951 6 Q CA -0.822 55.069 55.803 0.146 0.000 0.890 6 Q CB 1.775 30.610 28.738 0.162 0.000 1.279 6 Q HN 0.802 nan 8.270 nan 0.000 0.444 7 S N 0.678 116.459 115.700 0.135 0.000 2.537 7 S HA 0.649 5.120 4.470 0.003 0.000 0.270 7 S C -2.861 171.795 174.600 0.093 0.000 1.142 7 S CA -1.315 56.943 58.200 0.098 0.000 0.870 7 S CB 2.032 65.280 63.200 0.081 0.000 1.112 7 S HN 0.344 nan 8.310 nan 0.000 0.466 8 P HA 0.367 nan 4.420 nan 0.000 0.279 8 P C 0.036 177.370 177.300 0.055 0.000 1.282 8 P CA -0.543 62.588 63.100 0.050 0.000 0.788 8 P CB 0.878 32.599 31.700 0.034 0.000 1.139 9 K N -0.900 119.527 120.400 0.045 0.000 2.062 9 K HA 0.014 4.335 4.320 0.003 0.000 0.205 9 K C 1.211 177.834 176.600 0.038 0.000 1.051 9 K CA 1.496 57.808 56.287 0.042 0.000 0.941 9 K CB -0.308 32.212 32.500 0.033 0.000 0.719 9 K HN 0.678 nan 8.250 nan 0.000 0.440 10 T N -2.105 112.469 114.554 0.035 0.000 2.865 10 T HA 0.664 5.015 4.350 0.003 0.000 0.294 10 T C -1.002 173.720 174.700 0.036 0.000 1.119 10 T CA -0.951 61.172 62.100 0.038 0.000 1.007 10 T CB 1.967 70.854 68.868 0.031 0.000 1.225 10 T HN 0.126 nan 8.240 nan 0.000 0.515 11 I N 0.230 120.826 120.570 0.044 0.000 2.741 11 I HA 0.554 4.726 4.170 0.003 0.000 0.288 11 I C -1.594 174.553 176.117 0.049 0.000 1.482 11 I CA -0.352 60.969 61.300 0.035 0.000 1.050 11 I CB 1.892 39.900 38.000 0.014 0.000 1.388 11 I HN 0.876 nan 8.210 nan 0.000 0.428 12 S N 5.955 121.684 115.700 0.049 0.000 2.451 12 S HA 0.885 5.357 4.470 0.003 0.000 0.301 12 S C -1.234 173.393 174.600 0.046 0.000 1.116 12 S CA -0.320 57.922 58.200 0.070 0.000 1.093 12 S CB 1.365 64.616 63.200 0.086 0.000 1.017 12 S HN 0.489 nan 8.310 nan 0.000 0.482 13 V N 3.925 123.867 119.914 0.045 0.000 2.808 13 V HA 0.421 4.543 4.120 0.003 0.000 0.308 13 V C 0.032 176.132 176.094 0.009 0.000 1.099 13 V CA -0.888 61.422 62.300 0.016 0.000 0.920 13 V CB 2.249 34.067 31.823 -0.009 0.000 1.014 13 V HN 0.915 nan 8.190 nan 0.000 0.425 14 T N 4.734 119.285 114.554 -0.004 0.000 2.913 14 T HA 0.481 4.833 4.350 0.003 0.000 0.297 14 T C 0.263 174.944 174.700 -0.033 0.000 1.029 14 T CA 0.010 62.098 62.100 -0.020 0.000 1.104 14 T CB 0.448 69.306 68.868 -0.017 0.000 0.964 14 T HN 0.398 nan 8.240 nan 0.000 0.532 15 I N 2.181 122.724 120.570 -0.045 0.000 2.648 15 I HA 0.280 4.451 4.170 0.003 0.000 0.284 15 I C 1.502 177.593 176.117 -0.043 0.000 1.153 15 I CA 0.661 61.934 61.300 -0.045 0.000 1.426 15 I CB 0.333 38.303 38.000 -0.051 0.000 1.381 15 I HN 0.991 nan 8.210 nan 0.000 0.571 16 G N 3.843 112.615 108.800 -0.047 0.000 2.157 16 G HA2 -0.172 3.789 3.960 0.003 0.000 0.239 16 G HA3 -0.172 3.789 3.960 0.003 0.000 0.239 16 G C 0.080 174.951 174.900 -0.050 0.000 0.982 16 G CA -0.483 44.588 45.100 -0.047 0.000 0.650 16 G HN 0.532 nan 8.290 nan 0.000 0.527 17 Q N 0.276 120.045 119.800 -0.052 0.000 2.297 17 Q HA 0.573 4.915 4.340 0.003 0.000 0.268 17 Q C -2.424 173.534 176.000 -0.071 0.000 1.045 17 Q CA -1.688 54.084 55.803 -0.052 0.000 0.861 17 Q CB 2.738 31.451 28.738 -0.040 0.000 1.344 17 Q HN 0.323 nan 8.270 nan 0.000 0.452 18 P HA 0.488 nan 4.420 nan 0.000 0.281 18 P C -1.476 175.768 177.300 -0.093 0.000 1.264 18 P CA -0.311 62.733 63.100 -0.093 0.000 0.824 18 P CB 1.371 33.022 31.700 -0.082 0.000 1.092 19 A N 0.467 123.213 122.820 -0.122 0.000 2.527 19 A HA 0.717 5.039 4.320 0.003 0.000 0.293 19 A C -0.955 176.541 177.584 -0.146 0.000 1.117 19 A CA -0.639 51.323 52.037 -0.125 0.000 0.723 19 A CB 1.442 20.352 19.000 -0.150 0.000 1.313 19 A HN 0.515 nan 8.150 nan 0.000 0.411 20 S N 0.284 115.902 115.700 -0.136 0.000 2.626 20 S HA 0.595 5.066 4.470 0.003 0.000 0.275 20 S C -0.965 173.566 174.600 -0.115 0.000 1.175 20 S CA -0.529 57.589 58.200 -0.138 0.000 0.982 20 S CB 0.120 63.266 63.200 -0.090 0.000 1.093 20 S HN 1.373 nan 8.310 nan 0.000 0.472 21 I N 1.496 121.974 120.570 -0.154 0.000 2.846 21 I HA 0.844 5.016 4.170 0.003 0.000 0.307 21 I C -0.186 175.976 176.117 0.076 0.000 1.053 21 I CA -0.835 60.436 61.300 -0.048 0.000 1.050 21 I CB 2.027 39.995 38.000 -0.053 0.000 1.239 21 I HN 0.539 nan 8.210 nan 0.000 0.439 22 S N 2.978 118.800 115.700 0.203 0.000 2.537 22 S HA 0.685 5.157 4.470 0.003 0.000 0.301 22 S C -1.008 173.840 174.600 0.413 0.000 1.092 22 S CA -0.466 57.913 58.200 0.299 0.000 1.048 22 S CB 1.604 64.906 63.200 0.171 0.000 1.053 22 S HN 0.928 nan 8.310 nan 0.000 0.501 23 c N 5.174 124.036 118.600 0.436 0.000 2.505 23 c HA 0.665 5.237 4.570 0.003 0.000 0.342 23 c C -1.269 172.991 174.090 0.284 0.000 1.121 23 c CA -0.585 55.914 56.329 0.282 0.000 1.306 23 c CB -0.123 42.411 42.510 0.041 0.000 1.897 23 c HN 0.983 nan 8.230 nan 0.000 0.446 24 K N 4.097 124.618 120.400 0.202 0.000 2.323 24 K HA 0.594 4.915 4.320 0.003 0.000 0.259 24 K C -0.256 176.445 176.600 0.168 0.000 0.947 24 K CA -0.065 56.335 56.287 0.189 0.000 0.819 24 K CB 2.077 34.653 32.500 0.125 0.000 1.109 24 K HN 0.819 nan 8.250 nan 0.000 0.429 25 S N 0.067 115.890 115.700 0.205 0.000 2.525 25 S HA 0.113 4.584 4.470 0.003 0.000 0.290 25 S C 0.966 175.642 174.600 0.126 0.000 1.152 25 S CA -0.732 57.566 58.200 0.164 0.000 1.072 25 S CB 1.620 64.942 63.200 0.204 0.000 1.027 25 S HN 0.609 nan 8.310 nan 0.000 0.500 26 S N 1.207 116.961 115.700 0.090 0.000 2.603 26 S HA -0.012 4.460 4.470 0.003 0.000 0.229 26 S C 1.146 175.775 174.600 0.049 0.000 0.972 26 S CA 0.565 58.801 58.200 0.059 0.000 0.935 26 S CB -0.694 62.529 63.200 0.038 0.000 0.769 26 S HN 1.184 nan 8.310 nan 0.000 0.536 27 S N -0.310 115.415 115.700 0.040 0.000 2.661 27 S HA 0.262 4.733 4.470 0.003 0.000 0.275 27 S C 0.534 175.143 174.600 0.015 0.000 1.075 27 S CA -0.528 57.690 58.200 0.030 0.000 1.251 27 S CB -0.748 62.475 63.200 0.038 0.000 1.167 27 S HN 0.498 nan 8.310 nan 0.000 0.648 28 N N 1.516 120.221 118.700 0.009 0.000 2.251 28 N HA 0.351 5.093 4.740 0.003 0.000 0.217 28 N C 0.999 176.484 175.510 -0.043 0.000 1.124 28 N CA 0.246 53.292 53.050 -0.007 0.000 0.843 28 N CB 0.549 39.043 38.487 0.012 0.000 1.024 28 N HN 0.600 nan 8.380 nan 0.000 0.501 29 G N 1.327 110.099 108.800 -0.047 0.000 2.189 29 G HA2 -0.320 3.641 3.960 0.003 0.000 0.267 29 G HA3 -0.320 3.641 3.960 0.003 0.000 0.267 29 G C 0.078 174.905 174.900 -0.123 0.000 0.975 29 G CA 0.379 45.440 45.100 -0.065 0.000 0.644 29 G HN 0.283 nan 8.290 nan 0.000 0.537 30 K N 0.299 120.581 120.400 -0.196 0.000 2.098 30 K HA 0.584 4.906 4.320 0.003 0.000 0.258 30 K C -0.455 175.899 176.600 -0.411 0.000 0.973 30 K CA -0.206 55.852 56.287 -0.383 0.000 0.898 30 K CB 1.239 33.353 32.500 -0.642 0.000 1.057 30 K HN 0.053 nan 8.250 nan 0.000 0.447 31 T N 2.709 117.001 114.554 -0.436 0.000 3.060 31 T HA 0.275 4.626 4.350 0.003 0.000 0.367 31 T C -0.652 173.820 174.700 -0.381 0.000 1.229 31 T CA -0.583 61.345 62.100 -0.287 0.000 1.104 31 T CB -0.231 68.590 68.868 -0.077 0.000 1.083 31 T HN 0.248 nan 8.240 nan 0.000 0.524 32 F N 4.105 123.932 119.950 -0.205 0.000 2.662 32 F HA 0.283 4.811 4.527 0.002 0.000 0.343 32 F C 0.379 175.965 175.800 -0.357 0.000 1.302 32 F CA -0.700 57.134 58.000 -0.277 0.000 1.142 32 F CB 0.060 38.864 39.000 -0.326 0.000 1.524 32 F HN 0.239 nan 8.300 nan 0.000 0.668 33 L N 3.983 125.070 121.223 -0.228 0.000 2.406 33 L HA 0.540 4.881 4.340 0.003 0.000 0.272 33 L C -1.456 175.269 176.870 -0.242 0.000 0.980 33 L CA -0.348 54.267 54.840 -0.375 0.000 0.831 33 L CB 1.324 42.964 42.059 -0.700 0.000 1.253 33 L HN 0.291 nan 8.230 nan 0.000 0.406 34 N N 3.886 122.452 118.700 -0.224 0.000 2.319 34 N HA 0.531 5.273 4.740 0.003 0.000 0.305 34 N C -1.579 173.909 175.510 -0.036 0.000 1.103 34 N CA -0.120 52.914 53.050 -0.027 0.000 0.815 34 N CB 1.550 40.061 38.487 0.040 0.000 1.288 34 N HN 0.464 nan 8.380 nan 0.000 0.493 35 W N 1.211 122.604 121.300 0.155 0.000 2.573 35 W HA 0.660 5.322 4.660 0.003 0.000 0.326 35 W C -0.475 176.160 176.519 0.194 0.000 1.049 35 W CA -0.500 56.965 57.345 0.200 0.000 1.220 35 W CB 1.110 30.684 29.460 0.191 0.000 1.373 35 W HN 0.087 nan 8.180 nan 0.000 0.507 36 L N 3.903 125.414 121.223 0.479 0.000 2.371 36 L HA 0.658 5.000 4.340 0.003 0.000 0.262 36 L C -1.192 175.774 176.870 0.161 0.000 1.006 36 L CA -1.449 53.570 54.840 0.298 0.000 0.818 36 L CB 1.796 44.046 42.059 0.318 0.000 1.354 36 L HN 0.188 nan 8.230 nan 0.000 0.415 37 L N 2.011 123.194 121.223 -0.067 0.000 2.356 37 L HA 0.467 4.809 4.340 0.003 0.000 0.277 37 L C -0.781 175.983 176.870 -0.176 0.000 0.996 37 L CA 0.072 54.677 54.840 -0.390 0.000 0.822 37 L CB 1.803 43.521 42.059 -0.568 0.000 1.256 37 L HN 0.674 nan 8.230 nan 0.000 0.413 38 Q N 5.165 124.879 119.800 -0.142 0.000 2.413 38 Q HA 0.461 4.803 4.340 0.003 0.000 0.258 38 Q C -0.786 175.173 176.000 -0.068 0.000 1.037 38 Q CA -0.600 55.185 55.803 -0.029 0.000 0.764 38 Q CB 0.810 29.619 28.738 0.119 0.000 1.217 38 Q HN 0.694 nan 8.270 nan 0.000 0.490 39 R N 3.275 123.736 120.500 -0.064 0.000 2.679 39 R HA 0.260 4.601 4.340 0.003 0.000 0.269 39 R C -2.288 174.000 176.300 -0.020 0.000 1.076 39 R CA -1.675 54.398 56.100 -0.045 0.000 1.160 39 R CB -0.065 30.216 30.300 -0.033 0.000 1.054 39 R HN 0.486 nan 8.270 nan 0.000 0.507 40 P HA -0.053 nan 4.420 nan 0.000 0.260 40 P C 0.466 177.764 177.300 -0.003 0.000 1.185 40 P CA 1.166 64.266 63.100 -0.001 0.000 0.763 40 P CB 0.427 32.125 31.700 -0.003 0.000 0.776 41 G N 2.042 110.843 108.800 0.002 0.000 2.205 41 G HA2 -0.247 3.715 3.960 0.003 0.000 0.261 41 G HA3 -0.247 3.715 3.960 0.003 0.000 0.261 41 G C 0.166 175.061 174.900 -0.009 0.000 0.980 41 G CA -0.119 44.980 45.100 -0.002 0.000 0.632 41 G HN 0.564 nan 8.290 nan 0.000 0.533 42 Q N 0.017 119.811 119.800 -0.011 0.000 2.286 42 Q HA 0.677 5.019 4.340 0.003 0.000 0.250 42 Q C 0.437 176.427 176.000 -0.017 0.000 1.021 42 Q CA -0.156 55.638 55.803 -0.015 0.000 0.930 42 Q CB 1.490 30.218 28.738 -0.017 0.000 1.266 42 Q HN 0.596 nan 8.270 nan 0.000 0.491 43 S N -0.425 115.262 115.700 -0.021 0.000 2.654 43 S HA 0.540 5.012 4.470 0.003 0.000 0.283 43 S C -2.571 172.017 174.600 -0.021 0.000 1.180 43 S CA -1.496 56.686 58.200 -0.031 0.000 1.021 43 S CB 0.889 64.069 63.200 -0.033 0.000 1.018 43 S HN 0.221 nan 8.310 nan 0.000 0.532 44 P HA 0.211 nan 4.420 nan 0.000 0.265 44 P C -0.732 176.580 177.300 0.020 0.000 1.193 44 P CA 0.063 63.171 63.100 0.012 0.000 0.765 44 P CB 0.277 31.968 31.700 -0.015 0.000 0.823 45 K N 2.286 122.696 120.400 0.017 0.000 2.385 45 K HA 0.393 4.715 4.320 0.003 0.000 0.248 45 K C 0.134 176.748 176.600 0.022 0.000 0.955 45 K CA -1.090 55.203 56.287 0.009 0.000 0.816 45 K CB 2.206 34.691 32.500 -0.025 0.000 1.250 45 K HN 0.434 nan 8.250 nan 0.000 0.434 46 R N 1.743 122.260 120.500 0.028 0.000 2.734 46 R HA 0.179 4.521 4.340 0.003 0.000 0.266 46 R C 0.029 176.321 176.300 -0.013 0.000 1.044 46 R CA -0.062 56.064 56.100 0.043 0.000 1.128 46 R CB 0.312 30.628 30.300 0.027 0.000 1.010 46 R HN 0.619 nan 8.270 nan 0.000 0.461 47 L N 0.329 121.576 121.223 0.041 0.000 2.511 47 L HA 0.377 4.718 4.340 0.003 0.000 0.173 47 L C -0.103 176.846 176.870 0.131 0.000 1.160 47 L CA -0.355 54.469 54.840 -0.026 0.000 0.964 47 L CB 0.441 42.450 42.059 -0.084 0.000 1.892 47 L HN 0.533 nan 8.230 nan 0.000 0.497 48 I N 0.305 121.032 120.570 0.263 0.000 2.608 48 I HA 0.374 4.546 4.170 0.003 0.000 0.295 48 I C -1.134 175.207 176.117 0.374 0.000 1.049 48 I CA -0.600 60.902 61.300 0.338 0.000 1.063 48 I CB 1.751 39.996 38.000 0.409 0.000 1.248 48 I HN 0.079 nan 8.210 nan 0.000 0.424 49 Y N 3.372 123.734 120.300 0.102 0.000 2.605 49 Y HA 0.702 5.253 4.550 0.002 0.000 0.343 49 Y C 0.254 176.162 175.900 0.013 0.000 1.036 49 Y CA -1.906 56.217 58.100 0.039 0.000 1.065 49 Y CB 1.132 39.602 38.460 0.016 0.000 1.288 49 Y HN 0.449 nan 8.280 nan 0.000 0.481 50 L N 2.206 123.336 121.223 -0.154 0.000 3.843 50 L HA -0.328 4.014 4.340 0.003 0.000 0.411 50 L C 1.340 178.087 176.870 -0.205 0.000 1.205 50 L CA 1.115 55.762 54.840 -0.322 0.000 0.945 50 L CB -1.584 40.133 42.059 -0.570 0.000 1.929 50 L HN 1.494 nan 8.230 nan 0.000 0.934 51 G N -0.716 108.028 108.800 -0.093 0.000 2.746 51 G HA2 -0.478 3.483 3.960 0.003 0.000 0.236 51 G HA3 -0.478 3.483 3.960 0.003 0.000 0.236 51 G C 0.641 175.647 174.900 0.177 0.000 1.172 51 G CA 1.409 46.538 45.100 0.048 0.000 0.736 51 G HN 0.971 nan 8.290 nan 0.000 0.519 52 T N -2.679 111.904 114.554 0.048 0.000 3.332 52 T HA 0.531 4.883 4.350 0.003 0.000 0.304 52 T C 0.178 174.868 174.700 -0.017 0.000 0.971 52 T CA 0.164 62.301 62.100 0.061 0.000 0.954 52 T CB 0.593 69.490 68.868 0.049 0.000 1.175 52 T HN 0.404 nan 8.240 nan 0.000 0.519 53 K N 1.708 122.036 120.400 -0.121 0.000 2.235 53 K HA 0.446 4.768 4.320 0.003 0.000 0.266 53 K C -0.790 175.872 176.600 0.102 0.000 0.980 53 K CA -0.984 55.202 56.287 -0.169 0.000 0.849 53 K CB 2.395 34.471 32.500 -0.707 0.000 1.098 53 K HN 0.135 nan 8.250 nan 0.000 0.445 54 L N 3.585 124.907 121.223 0.165 0.000 2.534 54 L HA -0.004 4.338 4.340 0.003 0.000 0.271 54 L C 0.359 177.426 176.870 0.328 0.000 1.178 54 L CA 0.715 55.688 54.840 0.221 0.000 0.907 54 L CB -0.126 42.029 42.059 0.159 0.000 1.164 54 L HN 0.514 nan 8.230 nan 0.000 0.482 55 D N 2.192 122.760 120.400 0.281 0.000 2.377 55 D HA -0.003 4.638 4.640 0.003 0.000 0.245 55 D C -0.312 176.004 176.300 0.026 0.000 1.196 55 D CA -0.080 53.993 54.000 0.120 0.000 0.962 55 D CB 1.384 42.213 40.800 0.049 0.000 1.127 55 D HN 0.604 nan 8.370 nan 0.000 0.471 56 S N -0.111 115.540 115.700 -0.081 0.000 2.673 56 S HA 0.195 4.667 4.470 0.003 0.000 0.308 56 S C 1.145 175.738 174.600 -0.011 0.000 1.246 56 S CA 0.808 58.978 58.200 -0.050 0.000 1.077 56 S CB -0.568 62.577 63.200 -0.091 0.000 0.814 56 S HN 0.668 nan 8.310 nan 0.000 0.503 57 G N 3.219 112.027 108.800 0.013 0.000 2.187 57 G HA2 -0.227 3.735 3.960 0.003 0.000 0.261 57 G HA3 -0.227 3.735 3.960 0.003 0.000 0.261 57 G C 0.113 175.037 174.900 0.041 0.000 1.000 57 G CA 0.283 45.398 45.100 0.024 0.000 0.718 57 G HN 1.061 nan 8.290 nan 0.000 0.519 58 V N 1.052 121.000 119.914 0.056 0.000 2.509 58 V HA 0.418 4.539 4.120 0.003 0.000 0.284 58 V C -1.339 174.849 176.094 0.156 0.000 1.047 58 V CA -1.616 60.734 62.300 0.082 0.000 0.952 58 V CB 1.433 33.288 31.823 0.053 0.000 0.988 58 V HN 0.124 nan 8.190 nan 0.000 0.469 59 P HA 0.078 nan 4.420 nan 0.000 0.264 59 P C 0.148 177.597 177.300 0.248 0.000 1.193 59 P CA -0.119 63.117 63.100 0.227 0.000 0.763 59 P CB 0.335 32.190 31.700 0.258 0.000 0.810 60 D N 2.543 123.023 120.400 0.133 0.000 2.354 60 D HA -0.196 4.446 4.640 0.003 0.000 0.216 60 D C 1.149 177.479 176.300 0.049 0.000 0.970 60 D CA 0.984 55.044 54.000 0.099 0.000 0.905 60 D CB -0.448 40.385 40.800 0.055 0.000 0.903 60 D HN 0.348 nan 8.370 nan 0.000 0.508 61 R N -0.651 119.839 120.500 -0.017 0.000 2.193 61 R HA -0.001 4.340 4.340 0.003 0.000 0.229 61 R C -0.019 176.095 176.300 -0.311 0.000 1.110 61 R CA 0.404 56.382 56.100 -0.202 0.000 0.988 61 R CB -0.316 29.784 30.300 -0.333 0.000 0.871 61 R HN 0.234 nan 8.270 nan 0.000 0.458 62 F N 0.257 120.208 119.950 0.001 0.000 2.394 62 F HA 0.247 4.775 4.527 0.002 0.000 0.340 62 F C 0.350 176.136 175.800 -0.024 0.000 1.105 62 F CA -0.081 57.910 58.000 -0.014 0.000 1.124 62 F CB 1.823 40.842 39.000 0.032 0.000 1.145 62 F HN -0.291 nan 8.300 nan 0.000 0.505 63 T N 1.894 116.502 114.554 0.091 0.000 2.991 63 T HA 0.566 4.917 4.350 0.003 0.000 0.303 63 T C -0.139 174.545 174.700 -0.027 0.000 1.015 63 T CA -0.933 61.188 62.100 0.035 0.000 1.007 63 T CB 1.529 70.395 68.868 -0.005 0.000 1.034 63 T HN 0.832 nan 8.240 nan 0.000 0.446 64 G N 1.532 110.343 108.800 0.019 0.000 2.410 64 G HA2 0.748 4.709 3.960 0.003 0.000 0.330 64 G HA3 0.748 4.709 3.960 0.003 0.000 0.330 64 G C -0.526 174.433 174.900 0.099 0.000 1.142 64 G CA -0.586 44.533 45.100 0.032 0.000 0.902 64 G HN 0.969 nan 8.290 nan 0.000 0.491 65 S N -0.852 114.941 115.700 0.156 0.000 2.643 65 S HA 0.926 5.397 4.470 0.003 0.000 0.270 65 S C -0.076 174.619 174.600 0.159 0.000 1.166 65 S CA 0.052 58.328 58.200 0.126 0.000 0.815 65 S CB 1.456 64.683 63.200 0.044 0.000 1.139 65 S HN 2.630 nan 8.310 nan 0.000 0.472 66 G N -0.027 108.794 108.800 0.036 0.000 2.555 66 G HA2 0.444 4.406 3.960 0.003 0.000 0.686 66 G HA3 0.444 4.406 3.960 0.003 0.000 0.686 66 G C -0.469 174.288 174.900 -0.239 0.000 1.275 66 G CA 0.126 45.144 45.100 -0.137 0.000 0.871 66 G HN 2.380 nan 8.290 nan 0.000 0.603 67 S N -1.306 114.112 115.700 -0.471 0.000 2.636 67 S HA 0.990 5.461 4.470 0.003 0.000 0.268 67 S C 1.194 175.545 174.600 -0.415 0.000 1.159 67 S CA 0.663 58.656 58.200 -0.344 0.000 0.815 67 S CB 1.272 64.410 63.200 -0.104 0.000 1.130 67 S HN 3.068 nan 8.310 nan 0.000 0.471 68 G N 1.279 109.999 108.800 -0.133 0.000 3.274 68 G HA2 -0.340 3.621 3.960 0.003 0.000 0.313 68 G HA3 -0.340 3.621 3.960 0.003 0.000 0.313 68 G C 0.849 175.760 174.900 0.018 0.000 1.295 68 G CA 1.691 46.764 45.100 -0.046 0.000 1.004 68 G HN 2.264 nan 8.290 nan 0.000 0.614 69 T N -2.387 112.114 114.554 -0.088 0.000 3.041 69 T HA 0.462 4.813 4.350 0.003 0.000 0.276 69 T C -0.131 174.558 174.700 -0.019 0.000 0.948 69 T CA 1.044 63.194 62.100 0.083 0.000 0.885 69 T CB 0.800 69.721 68.868 0.088 0.000 1.175 69 T HN 0.411 nan 8.240 nan 0.000 0.529 70 D N 1.195 121.388 120.400 -0.344 0.000 2.349 70 D HA 0.613 5.255 4.640 0.003 0.000 0.232 70 D C -1.290 174.691 176.300 -0.532 0.000 1.071 70 D CA -0.208 53.648 54.000 -0.240 0.000 0.832 70 D CB 0.838 41.557 40.800 -0.135 0.000 1.086 70 D HN 0.256 nan 8.370 nan 0.000 0.504 71 F N 0.645 120.701 119.950 0.176 0.000 2.532 71 F HA 0.556 5.083 4.527 0.002 0.000 0.321 71 F C 0.514 176.564 175.800 0.417 0.000 1.089 71 F CA -0.699 57.473 58.000 0.286 0.000 0.926 71 F CB 2.291 41.471 39.000 0.300 0.000 1.168 71 F HN -0.033 nan 8.300 nan 0.000 0.459 72 T N 3.578 118.410 114.554 0.463 0.000 2.876 72 T HA 0.586 4.937 4.350 0.003 0.000 0.289 72 T C -1.595 173.025 174.700 -0.134 0.000 1.014 72 T CA -0.508 61.711 62.100 0.198 0.000 0.986 72 T CB 1.812 70.717 68.868 0.061 0.000 1.021 72 T HN 0.408 nan 8.240 nan 0.000 0.458 73 L N 3.127 123.988 121.223 -0.602 0.000 2.329 73 L HA 0.709 5.051 4.340 0.003 0.000 0.279 73 L C -0.796 175.810 176.870 -0.441 0.000 1.014 73 L CA -0.201 54.105 54.840 -0.890 0.000 0.814 73 L CB 1.049 42.110 42.059 -1.663 0.000 1.257 73 L HN 0.513 nan 8.230 nan 0.000 0.424 74 K N 5.360 125.590 120.400 -0.284 0.000 2.435 74 K HA 0.657 4.978 4.320 0.003 0.000 0.251 74 K C -1.476 175.007 176.600 -0.195 0.000 0.954 74 K CA -0.645 55.519 56.287 -0.204 0.000 0.820 74 K CB 2.466 34.882 32.500 -0.140 0.000 1.292 74 K HN 0.511 nan 8.250 nan 0.000 0.436 75 I N 2.015 122.445 120.570 -0.233 0.000 2.439 75 I HA 0.048 4.219 4.170 0.003 0.000 0.285 75 I C 1.256 177.226 176.117 -0.245 0.000 1.021 75 I CA -0.384 60.712 61.300 -0.338 0.000 1.091 75 I CB 1.970 39.747 38.000 -0.372 0.000 1.242 75 I HN 0.777 nan 8.210 nan 0.000 0.439 76 S N 6.041 121.603 115.700 -0.230 0.000 2.353 76 S HA -0.145 4.326 4.470 0.003 0.000 0.222 76 S C 0.811 175.326 174.600 -0.141 0.000 1.035 76 S CA 0.846 58.954 58.200 -0.154 0.000 1.025 76 S CB -0.189 62.935 63.200 -0.127 0.000 0.902 76 S HN 0.786 nan 8.310 nan 0.000 0.440 77 R N 0.329 120.730 120.500 -0.165 0.000 2.569 77 R HA 0.598 4.939 4.340 0.003 0.000 0.293 77 R C -1.558 174.659 176.300 -0.138 0.000 1.186 77 R CA -0.722 55.302 56.100 -0.127 0.000 0.956 77 R CB 0.831 31.076 30.300 -0.091 0.000 1.196 77 R HN 0.053 nan 8.270 nan 0.000 0.444 78 V N 2.649 122.489 119.914 -0.123 0.000 2.814 78 V HA -0.055 4.066 4.120 0.003 0.000 0.307 78 V C 0.620 176.677 176.094 -0.061 0.000 1.089 78 V CA 0.694 62.937 62.300 -0.095 0.000 1.212 78 V CB 0.350 32.136 31.823 -0.061 0.000 0.912 78 V HN 0.754 nan 8.190 nan 0.000 0.497 79 E N 1.953 122.132 120.200 -0.035 0.000 2.320 79 E HA 0.610 4.961 4.350 0.003 0.000 0.264 79 E C 0.931 177.534 176.600 0.006 0.000 0.923 79 E CA -0.345 56.046 56.400 -0.016 0.000 0.796 79 E CB 1.900 31.596 29.700 -0.006 0.000 1.262 79 E HN 0.611 nan 8.360 nan 0.000 0.428 80 A N 1.407 124.224 122.820 -0.005 0.000 1.917 80 A HA -0.246 4.076 4.320 0.003 0.000 0.219 80 A C 1.482 179.074 177.584 0.013 0.000 1.182 80 A CA 1.873 53.904 52.037 -0.009 0.000 0.633 80 A CB -0.541 18.444 19.000 -0.026 0.000 0.819 80 A HN 0.608 nan 8.150 nan 0.000 0.448 81 E N 0.564 120.782 120.200 0.030 0.000 2.512 81 E HA -0.009 4.343 4.350 0.003 0.000 0.195 81 E C 0.438 177.096 176.600 0.096 0.000 1.083 81 E CA 0.566 56.994 56.400 0.047 0.000 0.873 81 E CB -0.046 29.682 29.700 0.046 0.000 0.897 81 E HN 0.538 nan 8.360 nan 0.000 0.514 82 D N 0.160 120.638 120.400 0.131 0.000 2.349 82 D HA 0.021 4.663 4.640 0.003 0.000 0.215 82 D C 0.369 176.816 176.300 0.245 0.000 1.016 82 D CA 0.041 54.190 54.000 0.249 0.000 0.870 82 D CB 0.000 40.955 40.800 0.258 0.000 0.917 82 D HN 0.222 nan 8.370 nan 0.000 0.524 83 L N -0.755 120.549 121.223 0.134 0.000 2.439 83 L HA 0.604 4.946 4.340 0.003 0.000 0.269 83 L C 0.690 177.599 176.870 0.064 0.000 1.179 83 L CA 0.141 55.051 54.840 0.117 0.000 0.828 83 L CB 0.812 42.902 42.059 0.051 0.000 1.106 83 L HN 0.032 nan 8.230 nan 0.000 0.467 84 G N 1.147 109.988 108.800 0.069 0.000 2.340 84 G HA2 0.304 4.266 3.960 0.003 0.000 0.282 84 G HA3 0.304 4.266 3.960 0.003 0.000 0.282 84 G C -1.636 173.254 174.900 -0.017 0.000 1.312 84 G CA -0.452 44.639 45.100 -0.014 0.000 0.942 84 G HN 0.736 nan 8.290 nan 0.000 0.495 85 V N 0.812 120.657 119.914 -0.114 0.000 2.398 85 V HA 0.573 4.695 4.120 0.003 0.000 0.286 85 V C -0.751 175.137 176.094 -0.343 0.000 1.026 85 V CA -0.668 61.521 62.300 -0.185 0.000 0.868 85 V CB 0.933 32.577 31.823 -0.298 0.000 0.982 85 V HN 0.563 nan 8.190 nan 0.000 0.443 86 Y N 4.141 124.328 120.300 -0.188 0.000 2.308 86 Y HA 0.618 5.169 4.550 0.002 0.000 0.329 86 Y C -0.277 175.554 175.900 -0.115 0.000 1.111 86 Y CA -0.321 57.774 58.100 -0.008 0.000 1.179 86 Y CB 1.053 39.619 38.460 0.175 0.000 1.201 86 Y HN 0.528 nan 8.280 nan 0.000 0.483 87 Y N 0.943 121.461 120.300 0.364 0.000 2.536 87 Y HA 0.572 5.122 4.550 0.001 0.000 0.347 87 Y C -0.228 175.779 175.900 0.179 0.000 1.000 87 Y CA -1.545 56.708 58.100 0.256 0.000 1.051 87 Y CB 1.558 40.136 38.460 0.197 0.000 1.259 87 Y HN 0.723 nan 8.280 nan 0.000 0.468 88 c N -0.036 118.637 118.600 0.122 0.000 2.435 88 c HA 0.796 5.367 4.570 0.003 0.000 0.333 88 c C -1.299 172.783 174.090 -0.012 0.000 1.202 88 c CA -0.858 55.278 56.329 -0.321 0.000 1.830 88 c CB 0.973 42.933 42.510 -0.916 0.000 2.326 88 c HN 0.893 nan 8.230 nan 0.000 0.507 89 W N 4.177 125.262 121.300 -0.358 0.000 2.900 89 W HA 0.581 5.242 4.660 0.002 0.000 0.336 89 W C -1.250 175.023 176.519 -0.411 0.000 1.064 89 W CA -0.795 56.256 57.345 -0.490 0.000 1.237 89 W CB 1.543 30.612 29.460 -0.652 0.000 1.391 89 W HN 0.953 nan 8.180 nan 0.000 0.468 90 Q N 3.264 122.983 119.800 -0.136 0.000 2.271 90 Q HA 0.733 5.074 4.340 0.003 0.000 0.258 90 Q C 0.082 175.906 176.000 -0.294 0.000 0.936 90 Q CA -0.500 55.161 55.803 -0.237 0.000 0.909 90 Q CB 1.991 30.666 28.738 -0.104 0.000 1.253 90 Q HN 0.629 nan 8.270 nan 0.000 0.440 91 G N 1.410 109.975 108.800 -0.391 0.000 3.993 91 G HA2 0.158 4.119 3.960 0.003 0.000 0.294 91 G HA3 0.158 4.119 3.960 0.003 0.000 0.294 91 G C 0.106 174.806 174.900 -0.334 0.000 1.043 91 G CA -0.122 44.606 45.100 -0.620 0.000 0.839 91 G HN 0.653 nan 8.290 nan 0.000 0.516 92 T N -0.056 114.457 114.554 -0.067 0.000 3.010 92 T HA 0.122 4.473 4.350 0.003 0.000 0.252 92 T C 0.361 174.944 174.700 -0.194 0.000 1.047 92 T CA 0.568 62.594 62.100 -0.123 0.000 1.140 92 T CB 0.103 68.785 68.868 -0.310 0.000 0.885 92 T HN 0.259 nan 8.240 nan 0.000 0.464 93 H N 0.242 119.465 119.070 0.256 0.000 2.539 93 H HA 0.350 4.908 4.556 0.003 0.000 0.332 93 H C -1.142 174.219 175.328 0.054 0.000 1.031 93 H CA -1.589 54.567 56.048 0.181 0.000 1.206 93 H CB 0.644 30.462 29.762 0.092 0.000 1.446 93 H HN 0.160 nan 8.280 nan 0.000 0.496 94 F N 6.545 126.441 119.950 -0.090 0.000 2.456 94 F HA 0.273 4.803 4.527 0.005 0.000 0.358 94 F C -1.868 173.779 175.800 -0.256 0.000 1.095 94 F CA -1.587 56.100 58.000 -0.522 0.000 1.216 94 F CB 0.764 39.557 39.000 -0.345 0.000 1.125 94 F HN 0.322 nan 8.300 nan 0.000 0.549 95 P HA 0.141 nan 4.420 nan 0.000 0.284 95 P C -1.569 175.372 177.300 -0.598 0.000 1.253 95 P CA -0.240 62.144 63.100 -1.193 0.000 0.800 95 P CB 0.540 31.676 31.700 -0.941 0.000 0.961 96 Y N 0.776 121.066 120.300 -0.017 0.000 2.526 96 Y HA 0.314 4.866 4.550 0.003 0.000 0.330 96 Y C 1.567 177.545 175.900 0.129 0.000 1.156 96 Y CA 0.046 58.196 58.100 0.083 0.000 1.419 96 Y CB -0.155 38.385 38.460 0.134 0.000 1.250 96 Y HN 0.336 nan 8.280 nan 0.000 0.540 97 T N 0.120 114.807 114.554 0.223 0.000 2.906 97 T HA 0.765 5.117 4.350 0.003 0.000 0.295 97 T C -0.893 173.846 174.700 0.064 0.000 1.061 97 T CA -0.979 61.206 62.100 0.142 0.000 1.000 97 T CB 1.311 70.237 68.868 0.096 0.000 1.103 97 T HN 0.215 nan 8.240 nan 0.000 0.486 98 F N 0.318 120.263 119.950 -0.009 0.000 2.450 98 F HA 0.721 5.248 4.527 0.001 0.000 0.328 98 F C 1.321 177.135 175.800 0.023 0.000 1.068 98 F CA -0.512 57.462 58.000 -0.044 0.000 1.007 98 F CB 1.054 39.896 39.000 -0.263 0.000 1.251 98 F HN 0.991 nan 8.300 nan 0.000 0.492 99 G N -0.272 108.693 108.800 0.274 0.000 2.588 99 G HA2 0.394 4.355 3.960 0.003 0.000 0.281 99 G HA3 0.394 4.355 3.960 0.003 0.000 0.281 99 G C 0.919 175.979 174.900 0.266 0.000 1.236 99 G CA -0.302 44.922 45.100 0.206 0.000 0.969 99 G HN 0.911 nan 8.290 nan 0.000 0.504 100 G N -1.568 107.351 108.800 0.198 0.000 2.744 100 G HA2 0.473 4.435 3.960 0.003 0.000 0.211 100 G HA3 0.473 4.435 3.960 0.003 0.000 0.211 100 G C 0.983 176.003 174.900 0.200 0.000 1.143 100 G CA 0.956 46.168 45.100 0.187 0.000 0.788 100 G HN 1.947 nan 8.290 nan 0.000 0.534 101 G N -1.600 107.301 108.800 0.169 0.000 2.705 101 G HA2 0.119 4.081 3.960 0.003 0.000 0.686 101 G HA3 0.119 4.081 3.960 0.003 0.000 0.686 101 G C -0.553 174.320 174.900 -0.046 0.000 1.285 101 G CA -0.329 44.680 45.100 -0.151 0.000 0.800 101 G HN 0.649 nan 8.290 nan 0.000 0.611 102 T N 1.662 116.195 114.554 -0.034 0.000 2.879 102 T HA 0.529 4.881 4.350 0.003 0.000 0.290 102 T C 0.059 174.808 174.700 0.082 0.000 0.993 102 T CA -0.623 61.515 62.100 0.062 0.000 0.975 102 T CB 1.710 70.655 68.868 0.129 0.000 0.981 102 T HN 0.717 nan 8.240 nan 0.000 0.439 103 K N 3.279 123.716 120.400 0.062 0.000 2.248 103 K HA 0.508 4.829 4.320 0.003 0.000 0.281 103 K C -0.853 175.815 176.600 0.114 0.000 1.054 103 K CA -0.820 55.518 56.287 0.086 0.000 0.903 103 K CB 0.517 33.048 32.500 0.053 0.000 1.077 103 K HN 0.325 nan 8.250 nan 0.000 0.474 104 L N 4.681 126.008 121.223 0.174 0.000 2.265 104 L HA 0.333 4.674 4.340 0.003 0.000 0.289 104 L C -0.915 176.036 176.870 0.135 0.000 1.033 104 L CA 0.175 55.103 54.840 0.147 0.000 0.814 104 L CB 1.071 43.251 42.059 0.200 0.000 1.203 104 L HN 0.649 nan 8.230 nan 0.000 0.423 105 E N 5.523 125.794 120.200 0.119 0.000 2.202 105 E HA 0.431 4.782 4.350 0.003 0.000 0.272 105 E C -0.834 175.842 176.600 0.127 0.000 0.951 105 E CA -0.964 55.524 56.400 0.147 0.000 0.813 105 E CB 2.271 32.088 29.700 0.194 0.000 1.151 105 E HN 0.438 nan 8.360 nan 0.000 0.398 106 I N 2.169 122.810 120.570 0.118 0.000 2.385 106 I HA 0.205 4.377 4.170 0.003 0.000 0.294 106 I C 0.113 176.258 176.117 0.047 0.000 0.988 106 I CA -0.819 60.513 61.300 0.053 0.000 1.265 106 I CB 1.185 39.179 38.000 -0.010 0.000 1.388 106 I HN 0.338 nan 8.210 nan 0.000 0.480 107 K N 7.010 127.404 120.400 -0.011 0.000 2.211 107 K HA 0.516 4.838 4.320 0.003 0.000 0.275 107 K C -0.523 175.933 176.600 -0.242 0.000 1.024 107 K CA -0.380 55.868 56.287 -0.065 0.000 0.887 107 K CB 0.834 33.350 32.500 0.027 0.000 1.084 107 K HN 0.727 nan 8.250 nan 0.000 0.463 108 R N 2.084 122.246 120.500 -0.564 0.000 2.831 108 R HA 0.796 5.137 4.340 0.003 0.000 0.266 108 R C -0.934 175.158 176.300 -0.347 0.000 1.051 108 R CA -1.206 54.631 56.100 -0.437 0.000 0.943 108 R CB 0.609 30.634 30.300 -0.458 0.000 1.228 108 R HN 0.446 nan 8.270 nan 0.000 0.467 109 A N 0.975 123.706 122.820 -0.148 0.000 2.466 109 A HA 0.143 4.464 4.320 0.003 0.000 0.238 109 A C -0.426 177.215 177.584 0.094 0.000 1.074 109 A CA -0.083 51.948 52.037 -0.009 0.000 0.774 109 A CB -0.153 18.852 19.000 0.008 0.000 1.015 109 A HN 0.690 nan 8.150 nan 0.000 0.498 110 D N 0.122 120.643 120.400 0.201 0.000 2.400 110 D HA 0.430 5.071 4.640 0.003 0.000 0.238 110 D C 0.080 176.535 176.300 0.258 0.000 1.157 110 D CA 1.493 55.688 54.000 0.324 0.000 0.889 110 D CB 0.923 41.882 40.800 0.265 0.000 1.199 110 D HN 0.771 nan 8.370 nan 0.000 0.436 111 A N 0.686 123.697 122.820 0.318 0.000 2.429 111 A HA 0.612 4.934 4.320 0.003 0.000 0.289 111 A C -0.378 177.289 177.584 0.138 0.000 1.043 111 A CA -0.654 51.507 52.037 0.207 0.000 0.722 111 A CB 1.277 20.395 19.000 0.197 0.000 1.243 111 A HN 0.546 nan 8.150 nan 0.000 0.415 112 A N 3.923 126.779 122.820 0.061 0.000 2.386 112 A HA 0.722 5.043 4.320 0.003 0.000 0.248 112 A C -2.212 175.350 177.584 -0.037 0.000 1.082 112 A CA -1.088 50.912 52.037 -0.061 0.000 0.789 112 A CB -0.285 18.713 19.000 -0.004 0.000 1.025 112 A HN 0.595 nan 8.150 nan 0.000 0.490 113 P HA 0.238 nan 4.420 nan 0.000 0.282 113 P C -0.635 176.681 177.300 0.027 0.000 1.249 113 P CA -0.099 63.004 63.100 0.006 0.000 0.806 113 P CB 0.977 32.565 31.700 -0.188 0.000 0.984 114 T N 2.233 116.840 114.554 0.089 0.000 2.762 114 T HA 0.270 4.621 4.350 0.003 0.000 0.303 114 T C 0.239 174.998 174.700 0.098 0.000 0.977 114 T CA -0.211 61.935 62.100 0.076 0.000 0.961 114 T CB -0.060 68.858 68.868 0.083 0.000 0.944 114 T HN 0.085 nan 8.240 nan 0.000 0.481 115 V N 3.669 123.620 119.914 0.061 0.000 2.539 115 V HA 0.613 4.735 4.120 0.003 0.000 0.292 115 V C 0.222 176.365 176.094 0.082 0.000 1.045 115 V CA -0.567 61.775 62.300 0.069 0.000 0.945 115 V CB 1.708 33.527 31.823 -0.007 0.000 0.993 115 V HN 0.884 nan 8.190 nan 0.000 0.464 116 S N 4.236 120.027 115.700 0.152 0.000 2.540 116 S HA 0.688 5.160 4.470 0.003 0.000 0.275 116 S C -0.746 173.894 174.600 0.068 0.000 1.123 116 S CA -0.434 57.825 58.200 0.098 0.000 0.907 116 S CB 2.038 65.424 63.200 0.309 0.000 1.081 116 S HN 0.677 nan 8.310 nan 0.000 0.476 117 I N 2.230 122.664 120.570 -0.227 0.000 2.646 117 I HA 0.707 4.878 4.170 0.003 0.000 0.299 117 I C -1.955 173.851 176.117 -0.519 0.000 1.036 117 I CA -1.090 60.139 61.300 -0.117 0.000 1.074 117 I CB 1.149 39.166 38.000 0.028 0.000 1.258 117 I HN 0.585 nan 8.210 nan 0.000 0.430 118 F N 6.228 126.108 119.950 -0.116 0.000 2.557 118 F HA 0.541 5.070 4.527 0.003 0.000 0.316 118 F C -2.407 173.192 175.800 -0.336 0.000 1.141 118 F CA -2.200 55.664 58.000 -0.226 0.000 0.922 118 F CB 1.369 40.284 39.000 -0.142 0.000 1.194 118 F HN 0.217 nan 8.300 nan 0.000 0.443 119 P HA 0.292 nan 4.420 nan 0.000 0.274 119 P C -2.535 174.639 177.300 -0.210 0.000 1.246 119 P CA -1.201 61.633 63.100 -0.443 0.000 0.795 119 P CB 0.225 31.581 31.700 -0.574 0.000 1.006 120 P HA 0.045 nan 4.420 nan 0.000 0.271 120 P C -0.277 176.942 177.300 -0.136 0.000 1.233 120 P CA 0.039 62.982 63.100 -0.261 0.000 0.789 120 P CB 0.184 31.609 31.700 -0.458 0.000 0.951 121 S N -0.617 115.022 115.700 -0.102 0.000 2.616 121 S HA 0.223 4.694 4.470 0.003 0.000 0.277 121 S C 1.148 175.727 174.600 -0.036 0.000 1.234 121 S CA -0.356 57.813 58.200 -0.052 0.000 1.028 121 S CB 0.835 64.009 63.200 -0.044 0.000 0.988 121 S HN 0.294 nan 8.310 nan 0.000 0.522 122 S N 1.909 117.603 115.700 -0.010 0.000 2.365 122 S HA -0.175 4.296 4.470 0.003 0.000 0.225 122 S C 1.666 176.263 174.600 -0.005 0.000 1.039 122 S CA 1.986 60.188 58.200 0.004 0.000 1.033 122 S CB -0.662 62.545 63.200 0.011 0.000 0.887 122 S HN 0.874 nan 8.310 nan 0.000 0.447 123 E N 1.376 121.568 120.200 -0.012 0.000 2.058 123 E HA -0.205 4.147 4.350 0.003 0.000 0.194 123 E C 2.199 178.785 176.600 -0.023 0.000 0.997 123 E CA 1.285 57.676 56.400 -0.015 0.000 0.801 123 E CB -0.313 29.377 29.700 -0.017 0.000 0.746 123 E HN 0.627 nan 8.360 nan 0.000 0.450 124 Q N 0.478 120.255 119.800 -0.038 0.000 2.124 124 Q HA -0.170 4.172 4.340 0.003 0.000 0.202 124 Q C 2.114 178.087 176.000 -0.045 0.000 0.977 124 Q CA 1.034 56.806 55.803 -0.051 0.000 0.850 124 Q CB -0.090 28.599 28.738 -0.080 0.000 0.901 124 Q HN 0.309 nan 8.270 nan 0.000 0.429 125 L N 0.561 121.761 121.223 -0.038 0.000 1.970 125 L HA -0.208 4.134 4.340 0.003 0.000 0.212 125 L C 2.820 179.691 176.870 0.002 0.000 1.071 125 L CA 1.961 56.793 54.840 -0.012 0.000 0.751 125 L CB -1.108 40.962 42.059 0.019 0.000 0.889 125 L HN 0.466 nan 8.230 nan 0.000 0.432 126 T N -4.260 110.296 114.554 0.003 0.000 2.969 126 T HA -0.198 4.154 4.350 0.003 0.000 0.271 126 T C 1.803 176.503 174.700 -0.001 0.000 1.127 126 T CA 1.449 63.552 62.100 0.005 0.000 1.102 126 T CB -0.319 68.551 68.868 0.004 0.000 0.855 126 T HN 0.257 nan 8.240 nan 0.000 0.536 127 S N -0.136 115.559 115.700 -0.008 0.000 2.558 127 S HA 0.403 4.875 4.470 0.003 0.000 0.217 127 S C 1.660 176.254 174.600 -0.010 0.000 0.975 127 S CA 0.654 58.847 58.200 -0.011 0.000 0.912 127 S CB -0.816 62.373 63.200 -0.019 0.000 0.776 127 S HN 1.216 nan 8.310 nan 0.000 0.526 128 G N -0.315 108.481 108.800 -0.006 0.000 2.144 128 G HA2 -0.076 3.885 3.960 0.003 0.000 0.218 128 G HA3 -0.076 3.885 3.960 0.003 0.000 0.218 128 G C 0.251 175.145 174.900 -0.010 0.000 0.988 128 G CA -0.141 44.958 45.100 -0.002 0.000 0.659 128 G HN 0.981 nan 8.290 nan 0.000 0.522 129 G N -1.109 107.674 108.800 -0.028 0.000 2.600 129 G HA2 0.967 4.929 3.960 0.003 0.000 0.303 129 G HA3 0.967 4.929 3.960 0.003 0.000 0.303 129 G C -0.532 174.313 174.900 -0.092 0.000 1.253 129 G CA -0.134 44.935 45.100 -0.052 0.000 0.974 129 G HN 1.713 nan 8.290 nan 0.000 0.483 130 A N 0.146 122.881 122.820 -0.141 0.000 2.466 130 A HA 0.725 5.047 4.320 0.003 0.000 0.284 130 A C -0.600 176.800 177.584 -0.307 0.000 1.049 130 A CA -0.426 51.442 52.037 -0.282 0.000 0.760 130 A CB 1.341 20.148 19.000 -0.321 0.000 1.274 130 A HN 0.849 nan 8.150 nan 0.000 0.412 131 S N 0.929 116.434 115.700 -0.325 0.000 2.561 131 S HA 0.584 5.056 4.470 0.003 0.000 0.303 131 S C -0.510 173.904 174.600 -0.311 0.000 1.110 131 S CA -0.487 57.538 58.200 -0.291 0.000 1.034 131 S CB 1.617 64.693 63.200 -0.208 0.000 1.010 131 S HN 0.779 nan 8.310 nan 0.000 0.482 132 V N 3.957 123.672 119.914 -0.332 0.000 2.328 132 V HA 0.412 4.533 4.120 0.003 0.000 0.278 132 V C -0.156 175.877 176.094 -0.101 0.000 1.021 132 V CA -0.675 61.504 62.300 -0.202 0.000 0.838 132 V CB 1.011 32.717 31.823 -0.196 0.000 0.999 132 V HN 0.655 nan 8.190 nan 0.000 0.447 133 V N 4.010 123.916 119.914 -0.012 0.000 2.481 133 V HA 0.461 4.583 4.120 0.003 0.000 0.286 133 V C 0.036 176.154 176.094 0.039 0.000 1.042 133 V CA -0.386 61.863 62.300 -0.085 0.000 0.928 133 V CB 1.682 33.290 31.823 -0.358 0.000 0.986 133 V HN 0.993 nan 8.190 nan 0.000 0.462 134 c N 6.190 124.768 118.600 -0.036 0.000 2.482 134 c HA 0.766 5.338 4.570 0.003 0.000 0.317 134 c C -0.967 173.006 174.090 -0.196 0.000 1.197 134 c CA -0.665 55.648 56.329 -0.025 0.000 1.432 134 c CB 0.251 42.760 42.510 -0.003 0.000 2.062 134 c HN 0.685 nan 8.230 nan 0.000 0.471 135 F N 5.494 125.562 119.950 0.197 0.000 2.469 135 F HA 0.735 5.264 4.527 0.002 0.000 0.332 135 F C -0.183 175.681 175.800 0.106 0.000 1.103 135 F CA -1.017 57.062 58.000 0.133 0.000 0.979 135 F CB 1.548 40.636 39.000 0.146 0.000 1.137 135 F HN 0.268 nan 8.300 nan 0.000 0.463 136 L N 4.438 125.858 121.223 0.328 0.000 2.417 136 L HA 0.416 4.758 4.340 0.003 0.000 0.259 136 L C -0.670 176.448 176.870 0.414 0.000 1.023 136 L CA -0.459 54.524 54.840 0.239 0.000 0.901 136 L CB 0.467 42.561 42.059 0.059 0.000 1.227 136 L HN 0.414 nan 8.230 nan 0.000 0.454 137 N N 1.757 120.645 118.700 0.315 0.000 2.466 137 N HA 0.333 5.074 4.740 0.003 0.000 0.294 137 N C -0.193 175.469 175.510 0.252 0.000 1.129 137 N CA -0.780 52.424 53.050 0.256 0.000 0.931 137 N CB 0.983 39.538 38.487 0.113 0.000 1.193 137 N HN 0.416 nan 8.380 nan 0.000 0.500 138 N N -0.294 118.479 118.700 0.121 0.000 2.642 138 N HA -0.218 4.523 4.740 0.003 0.000 0.269 138 N C -1.308 174.296 175.510 0.157 0.000 1.073 138 N CA 0.628 53.715 53.050 0.062 0.000 0.748 138 N CB -1.534 36.986 38.487 0.056 0.000 0.894 138 N HN 0.478 nan 8.380 nan 0.000 0.548 139 F N -1.848 118.185 119.950 0.138 0.000 2.598 139 F HA 0.856 5.384 4.527 0.002 0.000 0.327 139 F C -0.435 175.560 175.800 0.324 0.000 1.057 139 F CA -1.515 56.548 58.000 0.106 0.000 0.957 139 F CB 1.404 40.340 39.000 -0.108 0.000 1.278 139 F HN 0.030 nan 8.300 nan 0.000 0.484 140 Y N 2.254 122.819 120.300 0.442 0.000 2.482 140 Y HA 0.532 5.084 4.550 0.003 0.000 0.334 140 Y C -2.997 173.204 175.900 0.502 0.000 1.091 140 Y CA -2.346 56.017 58.100 0.440 0.000 1.027 140 Y CB 2.566 41.188 38.460 0.270 0.000 1.306 140 Y HN 0.539 nan 8.280 nan 0.000 0.446 141 P HA 0.121 nan 4.420 nan 0.000 0.277 141 P C -0.160 176.984 177.300 -0.261 0.000 1.271 141 P CA -0.192 62.359 63.100 -0.914 0.000 0.795 141 P CB 1.194 32.454 31.700 -0.733 0.000 1.101 142 K N -0.192 119.821 120.400 -0.644 0.000 2.160 142 K HA -0.199 4.123 4.320 0.003 0.000 0.206 142 K C 0.343 176.901 176.600 -0.071 0.000 1.047 142 K CA 1.350 57.249 56.287 -0.646 0.000 0.930 142 K CB -0.917 30.901 32.500 -1.136 0.000 0.720 142 K HN 0.285 nan 8.250 nan 0.000 0.450 143 D N 1.049 121.364 120.400 -0.141 0.000 2.434 143 D HA 0.188 4.830 4.640 0.003 0.000 0.252 143 D C -0.752 175.545 176.300 -0.006 0.000 1.185 143 D CA 0.283 54.229 54.000 -0.089 0.000 0.886 143 D CB 0.372 41.077 40.800 -0.158 0.000 1.148 143 D HN 0.362 nan 8.370 nan 0.000 0.483 144 I N 2.667 123.262 120.570 0.042 0.000 2.785 144 I HA 0.273 4.445 4.170 0.003 0.000 0.293 144 I C -1.691 174.450 176.117 0.039 0.000 1.446 144 I CA -0.742 60.568 61.300 0.017 0.000 1.028 144 I CB 1.520 39.438 38.000 -0.136 0.000 1.349 144 I HN 0.381 nan 8.210 nan 0.000 0.438 145 N N 5.727 124.427 118.700 0.000 0.000 2.442 145 N HA 0.512 5.254 4.740 0.003 0.000 0.274 145 N C -1.480 174.018 175.510 -0.019 0.000 1.002 145 N CA -0.524 52.536 53.050 0.018 0.000 0.910 145 N CB 2.908 41.398 38.487 0.006 0.000 1.244 145 N HN 0.220 nan 8.380 nan 0.000 0.492 146 V N 2.658 122.567 119.914 -0.008 0.000 2.483 146 V HA 0.442 4.564 4.120 0.003 0.000 0.295 146 V C -0.702 175.350 176.094 -0.072 0.000 1.035 146 V CA -0.341 61.907 62.300 -0.087 0.000 0.896 146 V CB 1.397 33.150 31.823 -0.117 0.000 0.986 146 V HN 0.587 nan 8.190 nan 0.000 0.447 147 K N 5.560 125.871 120.400 -0.147 0.000 2.378 147 K HA 0.430 4.752 4.320 0.003 0.000 0.252 147 K C -1.850 174.652 176.600 -0.164 0.000 0.931 147 K CA -0.664 55.579 56.287 -0.073 0.000 0.794 147 K CB 1.545 34.023 32.500 -0.036 0.000 1.181 147 K HN 0.710 nan 8.250 nan 0.000 0.425 148 W N 3.114 124.420 121.300 0.011 0.000 2.469 148 W HA 0.415 5.077 4.660 0.002 0.000 0.320 148 W C -0.263 176.254 176.519 -0.003 0.000 1.086 148 W CA -0.523 56.834 57.345 0.019 0.000 1.211 148 W CB 1.528 31.009 29.460 0.034 0.000 1.298 148 W HN 0.268 nan 8.180 nan 0.000 0.525 149 K N 4.095 124.640 120.400 0.242 0.000 2.507 149 K HA 0.469 4.791 4.320 0.003 0.000 0.252 149 K C -1.006 175.607 176.600 0.022 0.000 0.943 149 K CA -0.717 55.622 56.287 0.087 0.000 0.808 149 K CB 1.782 34.287 32.500 0.008 0.000 1.142 149 K HN 0.361 nan 8.250 nan 0.000 0.426 150 I N 3.459 123.971 120.570 -0.096 0.000 2.330 150 I HA 0.087 4.259 4.170 0.003 0.000 0.286 150 I C -0.383 175.521 176.117 -0.354 0.000 1.025 150 I CA -0.252 60.843 61.300 -0.342 0.000 1.197 150 I CB 0.884 38.650 38.000 -0.390 0.000 1.358 150 I HN 0.686 nan 8.210 nan 0.000 0.467 151 D N 5.622 125.816 120.400 -0.343 0.000 2.723 151 D HA -0.187 4.455 4.640 0.003 0.000 0.236 151 D C 1.136 177.354 176.300 -0.136 0.000 1.138 151 D CA 1.473 55.344 54.000 -0.215 0.000 0.676 151 D CB -0.754 39.954 40.800 -0.154 0.000 1.069 151 D HN 1.112 nan 8.370 nan 0.000 0.430 152 G N -0.894 107.836 108.800 -0.117 0.000 2.320 152 G HA2 -0.318 3.644 3.960 0.003 0.000 0.242 152 G HA3 -0.318 3.644 3.960 0.003 0.000 0.242 152 G C 0.399 175.262 174.900 -0.060 0.000 1.033 152 G CA 0.684 45.740 45.100 -0.074 0.000 0.620 152 G HN 0.879 nan 8.290 nan 0.000 0.517 153 S N 0.813 116.467 115.700 -0.077 0.000 2.537 153 S HA 0.491 4.963 4.470 0.003 0.000 0.275 153 S C 0.275 174.854 174.600 -0.034 0.000 1.272 153 S CA 0.209 58.375 58.200 -0.056 0.000 1.050 153 S CB 1.187 64.343 63.200 -0.072 0.000 0.961 153 S HN 0.500 nan 8.310 nan 0.000 0.496 154 E N 2.227 122.423 120.200 -0.006 0.000 2.384 154 E HA 0.172 4.524 4.350 0.003 0.000 0.266 154 E C -0.342 176.280 176.600 0.037 0.000 1.012 154 E CA -0.305 56.112 56.400 0.029 0.000 0.901 154 E CB 0.491 30.209 29.700 0.030 0.000 0.967 154 E HN 0.409 nan 8.360 nan 0.000 0.435 155 R N 2.869 123.421 120.500 0.086 0.000 2.476 155 R HA 0.166 4.507 4.340 0.003 0.000 0.305 155 R C -0.215 176.145 176.300 0.099 0.000 0.965 155 R CA -0.066 56.074 56.100 0.068 0.000 0.867 155 R CB 1.048 31.379 30.300 0.052 0.000 1.176 155 R HN 0.662 nan 8.270 nan 0.000 0.447 156 Q N 1.645 121.481 119.800 0.060 0.000 2.431 156 Q HA 0.235 4.576 4.340 0.003 0.000 0.244 156 Q C -0.391 175.629 176.000 0.032 0.000 0.880 156 Q CA 0.015 55.858 55.803 0.067 0.000 0.954 156 Q CB 0.542 29.317 28.738 0.061 0.000 1.105 156 Q HN 0.543 nan 8.270 nan 0.000 0.558 157 N N 0.417 119.124 118.700 0.012 0.000 2.520 157 N HA 0.310 5.052 4.740 0.003 0.000 0.273 157 N C 0.525 176.015 175.510 -0.034 0.000 1.155 157 N CA 1.003 54.051 53.050 -0.003 0.000 0.967 157 N CB 0.909 39.395 38.487 -0.000 0.000 1.092 157 N HN 0.298 nan 8.380 nan 0.000 0.457 158 G N -0.418 108.359 108.800 -0.039 0.000 2.159 158 G HA2 -0.245 3.716 3.960 0.003 0.000 0.256 158 G HA3 -0.245 3.716 3.960 0.003 0.000 0.256 158 G C -0.274 174.555 174.900 -0.118 0.000 0.977 158 G CA 0.020 45.077 45.100 -0.072 0.000 0.652 158 G HN 0.466 nan 8.290 nan 0.000 0.531 159 V N 1.299 121.158 119.914 -0.091 0.000 2.481 159 V HA 0.729 4.850 4.120 0.003 0.000 0.286 159 V C 0.529 176.601 176.094 -0.038 0.000 1.042 159 V CA -0.440 61.797 62.300 -0.104 0.000 0.928 159 V CB 1.668 33.481 31.823 -0.018 0.000 0.986 159 V HN 0.310 nan 8.190 nan 0.000 0.462 160 L N 5.158 126.349 121.223 -0.053 0.000 2.410 160 L HA 0.573 4.914 4.340 0.003 0.000 0.270 160 L C -0.422 176.403 176.870 -0.075 0.000 0.983 160 L CA -0.388 54.428 54.840 -0.040 0.000 0.822 160 L CB 2.039 44.068 42.059 -0.051 0.000 1.285 160 L HN 0.641 nan 8.230 nan 0.000 0.409 161 N N 0.936 119.553 118.700 -0.139 0.000 2.335 161 N HA 0.667 5.408 4.740 0.003 0.000 0.304 161 N C -1.227 173.896 175.510 -0.645 0.000 1.135 161 N CA -0.647 52.152 53.050 -0.419 0.000 0.817 161 N CB 2.291 40.454 38.487 -0.540 0.000 1.294 161 N HN 0.384 nan 8.380 nan 0.000 0.497 162 S N 0.817 116.023 115.700 -0.824 0.000 2.603 162 S HA 0.417 4.889 4.470 0.003 0.000 0.274 162 S C -1.882 172.469 174.600 -0.414 0.000 1.168 162 S CA -0.693 57.227 58.200 -0.467 0.000 0.963 162 S CB 0.608 63.739 63.200 -0.116 0.000 1.078 162 S HN 0.500 nan 8.310 nan 0.000 0.477 163 W N 2.906 124.283 121.300 0.128 0.000 2.627 163 W HA 0.430 5.092 4.660 0.003 0.000 0.339 163 W C 0.396 176.986 176.519 0.119 0.000 1.058 163 W CA -0.932 56.502 57.345 0.149 0.000 1.223 163 W CB 1.572 31.123 29.460 0.153 0.000 1.389 163 W HN 0.710 nan 8.180 nan 0.000 0.541 164 T N -1.294 113.456 114.554 0.328 0.000 2.922 164 T HA 0.201 4.553 4.350 0.003 0.000 0.285 164 T C 0.065 174.892 174.700 0.213 0.000 1.005 164 T CA -0.697 61.520 62.100 0.196 0.000 1.061 164 T CB 1.775 70.701 68.868 0.098 0.000 1.007 164 T HN 0.197 nan 8.240 nan 0.000 0.502 165 D N 1.111 121.590 120.400 0.132 0.000 2.363 165 D HA 0.046 4.687 4.640 0.003 0.000 0.240 165 D C 0.502 176.772 176.300 -0.049 0.000 1.236 165 D CA -0.073 53.992 54.000 0.107 0.000 0.927 165 D CB 0.491 41.327 40.800 0.060 0.000 1.150 165 D HN 0.730 nan 8.370 nan 0.000 0.458 166 Q N 0.822 120.497 119.800 -0.209 0.000 2.315 166 Q HA -0.078 4.264 4.340 0.003 0.000 0.289 166 Q C -0.235 175.582 176.000 -0.306 0.000 1.044 166 Q CA 0.120 55.540 55.803 -0.638 0.000 0.920 166 Q CB 0.597 28.993 28.738 -0.569 0.000 1.214 166 Q HN 0.275 nan 8.270 nan 0.000 0.392 167 D N 1.718 121.936 120.400 -0.303 0.000 2.390 167 D HA -0.036 4.605 4.640 0.003 0.000 0.249 167 D C 0.390 176.617 176.300 -0.122 0.000 1.144 167 D CA 0.289 54.192 54.000 -0.162 0.000 0.880 167 D CB 0.965 41.682 40.800 -0.138 0.000 1.182 167 D HN 0.691 nan 8.370 nan 0.000 0.451 168 S N 3.144 118.798 115.700 -0.076 0.000 2.607 168 S HA -0.056 4.415 4.470 0.003 0.000 0.224 168 S C 1.304 175.881 174.600 -0.039 0.000 0.969 168 S CA 0.296 58.468 58.200 -0.047 0.000 0.927 168 S CB 0.379 63.563 63.200 -0.025 0.000 0.772 168 S HN 0.550 nan 8.310 nan 0.000 0.533 169 K N 1.455 121.826 120.400 -0.049 0.000 2.273 169 K HA 0.019 4.340 4.320 0.003 0.000 0.206 169 K C 0.804 177.376 176.600 -0.046 0.000 1.072 169 K CA 1.244 57.508 56.287 -0.038 0.000 0.953 169 K CB 0.048 32.528 32.500 -0.033 0.000 1.043 169 K HN 0.459 nan 8.250 nan 0.000 0.477 170 D N -0.966 119.400 120.400 -0.058 0.000 2.369 170 D HA 0.089 4.730 4.640 0.003 0.000 0.211 170 D C -0.037 176.213 176.300 -0.085 0.000 1.077 170 D CA 0.157 54.122 54.000 -0.059 0.000 0.842 170 D CB 0.725 41.499 40.800 -0.043 0.000 0.947 170 D HN 0.069 nan 8.370 nan 0.000 0.509 171 S N -1.059 114.575 115.700 -0.111 0.000 3.382 171 S HA -0.196 4.276 4.470 0.003 0.000 0.293 171 S C 0.604 175.115 174.600 -0.149 0.000 1.262 171 S CA 1.071 59.182 58.200 -0.148 0.000 0.969 171 S CB -2.666 60.446 63.200 -0.147 0.000 1.136 171 S HN 0.843 nan 8.310 nan 0.000 0.635 172 T N -1.258 113.212 114.554 -0.139 0.000 2.897 172 T HA 0.745 5.097 4.350 0.003 0.000 0.278 172 T C -0.313 174.194 174.700 -0.321 0.000 0.981 172 T CA -0.551 61.506 62.100 -0.073 0.000 0.973 172 T CB 0.972 69.829 68.868 -0.019 0.000 1.092 172 T HN 0.172 nan 8.240 nan 0.000 0.543 173 Y N -0.854 119.245 120.300 -0.335 0.000 2.562 173 Y HA 0.673 5.224 4.550 0.002 0.000 0.343 173 Y C 0.448 175.879 175.900 -0.782 0.000 1.025 173 Y CA -0.855 56.938 58.100 -0.511 0.000 1.082 173 Y CB 2.672 40.764 38.460 -0.614 0.000 1.264 173 Y HN 0.786 nan 8.280 nan 0.000 0.478 174 S N 2.497 118.091 115.700 -0.177 0.000 2.595 174 S HA 0.766 5.238 4.470 0.003 0.000 0.281 174 S C -1.356 173.422 174.600 0.297 0.000 1.117 174 S CA -0.882 57.359 58.200 0.067 0.000 0.873 174 S CB 2.024 65.263 63.200 0.065 0.000 1.108 174 S HN 0.656 nan 8.310 nan 0.000 0.477 175 M N 2.126 121.970 119.600 0.405 0.000 2.520 175 M HA 0.553 5.034 4.480 0.003 0.000 0.280 175 M C -1.830 174.576 176.300 0.177 0.000 1.232 175 M CA -0.387 55.041 55.300 0.214 0.000 0.892 175 M CB 2.027 34.768 32.600 0.235 0.000 1.728 175 M HN 0.719 nan 8.290 nan 0.000 0.475 176 S N 1.993 117.712 115.700 0.031 0.000 2.532 176 S HA 0.706 5.178 4.470 0.003 0.000 0.299 176 S C -1.170 173.383 174.600 -0.079 0.000 1.105 176 S CA -0.572 57.685 58.200 0.095 0.000 1.018 176 S CB 1.946 65.283 63.200 0.227 0.000 1.021 176 S HN 0.715 nan 8.310 nan 0.000 0.483 177 S N 2.181 117.872 115.700 -0.015 0.000 2.478 177 S HA 0.728 5.200 4.470 0.003 0.000 0.312 177 S C -0.886 173.833 174.600 0.199 0.000 1.094 177 S CA -0.351 57.914 58.200 0.108 0.000 1.081 177 S CB 1.028 64.375 63.200 0.244 0.000 1.007 177 S HN 0.836 nan 8.310 nan 0.000 0.475 178 T N 4.974 119.561 114.554 0.055 0.000 2.841 178 T HA 0.459 4.810 4.350 0.003 0.000 0.285 178 T C -1.152 173.354 174.700 -0.323 0.000 0.991 178 T CA -0.442 61.594 62.100 -0.108 0.000 0.966 178 T CB 1.202 69.989 68.868 -0.135 0.000 0.962 178 T HN 0.534 nan 8.240 nan 0.000 0.438 179 L N 3.965 124.797 121.223 -0.653 0.000 2.280 179 L HA 0.615 4.957 4.340 0.003 0.000 0.287 179 L C -0.352 176.249 176.870 -0.448 0.000 1.023 179 L CA 0.151 54.532 54.840 -0.765 0.000 0.819 179 L CB 0.928 42.156 42.059 -1.385 0.000 1.212 179 L HN 0.605 nan 8.230 nan 0.000 0.420 180 T N 6.463 120.841 114.554 -0.293 0.000 2.794 180 T HA 0.719 5.070 4.350 0.003 0.000 0.280 180 T C -0.294 174.319 174.700 -0.144 0.000 0.987 180 T CA -0.376 61.602 62.100 -0.203 0.000 0.993 180 T CB 1.001 69.781 68.868 -0.147 0.000 0.939 180 T HN 0.481 nan 8.240 nan 0.000 0.449 181 L N 1.667 122.822 121.223 -0.113 0.000 2.341 181 L HA 0.627 4.969 4.340 0.003 0.000 0.254 181 L C 0.676 177.541 176.870 -0.008 0.000 1.040 181 L CA -1.420 53.402 54.840 -0.030 0.000 0.837 181 L CB 2.176 44.262 42.059 0.045 0.000 1.425 181 L HN 0.672 nan 8.230 nan 0.000 0.414 182 T N -3.033 111.540 114.554 0.032 0.000 2.898 182 T HA 0.104 4.456 4.350 0.003 0.000 0.301 182 T C 0.846 175.592 174.700 0.076 0.000 1.049 182 T CA -0.465 61.656 62.100 0.035 0.000 1.095 182 T CB 1.364 70.255 68.868 0.038 0.000 0.976 182 T HN 0.751 nan 8.240 nan 0.000 0.539 183 K N 1.098 121.536 120.400 0.063 0.000 2.074 183 K HA -0.231 4.091 4.320 0.003 0.000 0.209 183 K C 1.392 178.077 176.600 0.140 0.000 1.048 183 K CA 2.187 58.540 56.287 0.109 0.000 0.926 183 K CB -0.358 32.183 32.500 0.069 0.000 0.713 183 K HN 0.723 nan 8.250 nan 0.000 0.444 184 D N 0.160 120.613 120.400 0.087 0.000 2.097 184 D HA -0.164 4.478 4.640 0.003 0.000 0.195 184 D C 1.800 178.146 176.300 0.076 0.000 0.989 184 D CA 1.316 55.354 54.000 0.064 0.000 0.827 184 D CB 0.059 40.882 40.800 0.037 0.000 0.966 184 D HN 0.376 nan 8.370 nan 0.000 0.456 185 E N -1.011 119.256 120.200 0.112 0.000 2.150 185 E HA -0.229 4.123 4.350 0.003 0.000 0.193 185 E C 1.815 178.570 176.600 0.259 0.000 0.985 185 E CA 0.563 57.059 56.400 0.159 0.000 0.814 185 E CB -0.088 29.709 29.700 0.162 0.000 0.752 185 E HN 0.371 nan 8.360 nan 0.000 0.466 186 Y N 1.745 122.125 120.300 0.134 0.000 2.145 186 Y HA -0.132 4.420 4.550 0.003 0.000 0.286 186 Y C 1.501 177.519 175.900 0.196 0.000 1.145 186 Y CA 1.998 60.202 58.100 0.172 0.000 1.148 186 Y CB -0.074 38.401 38.460 0.026 0.000 0.981 186 Y HN 0.046 nan 8.280 nan 0.000 0.507 187 E N -0.241 119.912 120.200 -0.078 0.000 2.478 187 E HA -0.080 4.272 4.350 0.003 0.000 0.198 187 E C 1.752 178.263 176.600 -0.149 0.000 1.046 187 E CA 0.202 56.502 56.400 -0.166 0.000 0.870 187 E CB -0.033 29.645 29.700 -0.036 0.000 0.818 187 E HN 0.477 nan 8.360 nan 0.000 0.527 188 R N 0.208 120.615 120.500 -0.155 0.000 2.317 188 R HA 0.105 4.447 4.340 0.003 0.000 0.208 188 R C 0.375 176.322 176.300 -0.588 0.000 0.914 188 R CA 0.386 56.288 56.100 -0.329 0.000 1.060 188 R CB 0.338 30.416 30.300 -0.370 0.000 1.015 188 R HN 0.195 nan 8.270 nan 0.000 0.498 189 H N -1.558 117.456 119.070 -0.094 0.000 2.834 189 H HA 0.169 4.727 4.556 0.003 0.000 0.369 189 H C 0.014 175.226 175.328 -0.194 0.000 1.174 189 H CA -0.646 55.306 56.048 -0.160 0.000 1.165 189 H CB 2.125 31.755 29.762 -0.219 0.000 1.820 189 H HN -0.146 nan 8.280 nan 0.000 0.558 190 N N -0.532 118.091 118.700 -0.128 0.000 2.557 190 N HA -0.055 4.686 4.740 0.003 0.000 0.217 190 N C -0.113 175.244 175.510 -0.254 0.000 1.062 190 N CA 0.184 53.150 53.050 -0.139 0.000 0.863 190 N CB 0.780 39.210 38.487 -0.095 0.000 1.390 190 N HN 0.315 nan 8.380 nan 0.000 0.445 191 S N -0.393 115.078 115.700 -0.381 0.000 2.480 191 S HA 0.405 4.876 4.470 0.003 0.000 0.286 191 S C -1.624 172.553 174.600 -0.705 0.000 1.180 191 S CA -0.393 57.563 58.200 -0.407 0.000 1.075 191 S CB 0.050 63.103 63.200 -0.246 0.000 0.996 191 S HN 0.229 nan 8.310 nan 0.000 0.487 192 Y N 2.461 122.542 120.300 -0.364 0.000 2.329 192 Y HA 0.385 4.936 4.550 0.002 0.000 0.328 192 Y C 0.319 176.202 175.900 -0.028 0.000 0.992 192 Y CA -0.617 57.367 58.100 -0.194 0.000 1.151 192 Y CB 2.109 40.358 38.460 -0.351 0.000 1.150 192 Y HN 0.535 nan 8.280 nan 0.000 0.450 193 T N 1.917 116.578 114.554 0.179 0.000 2.887 193 T HA 0.381 4.732 4.350 0.003 0.000 0.288 193 T C -1.230 173.416 174.700 -0.091 0.000 1.021 193 T CA -0.607 61.533 62.100 0.068 0.000 1.000 193 T CB 1.584 70.443 68.868 -0.014 0.000 1.034 193 T HN 0.666 nan 8.240 nan 0.000 0.467 194 c N 3.124 121.556 118.600 -0.279 0.000 2.293 194 c HA 0.527 5.099 4.570 0.003 0.000 0.323 194 c C -0.202 173.665 174.090 -0.371 0.000 1.240 194 c CA -0.451 55.486 56.329 -0.653 0.000 1.497 194 c CB -0.812 41.289 42.510 -0.681 0.000 2.171 194 c HN 0.919 nan 8.230 nan 0.000 0.465 195 E N 3.545 123.534 120.200 -0.353 0.000 2.145 195 E HA 0.603 4.955 4.350 0.003 0.000 0.270 195 E C -0.607 175.880 176.600 -0.188 0.000 0.906 195 E CA -0.180 56.097 56.400 -0.205 0.000 0.761 195 E CB 1.790 31.407 29.700 -0.137 0.000 1.116 195 E HN 0.829 nan 8.360 nan 0.000 0.408 196 A N 2.635 125.367 122.820 -0.146 0.000 2.303 196 A HA 0.526 4.848 4.320 0.003 0.000 0.320 196 A C -0.216 177.321 177.584 -0.079 0.000 1.192 196 A CA -0.703 51.258 52.037 -0.128 0.000 0.821 196 A CB 0.969 19.878 19.000 -0.151 0.000 1.188 196 A HN 0.542 nan 8.150 nan 0.000 0.492 197 T N 0.250 114.770 114.554 -0.056 0.000 2.779 197 T HA 0.695 5.046 4.350 0.003 0.000 0.280 197 T C -0.704 174.009 174.700 0.023 0.000 0.987 197 T CA -0.481 61.607 62.100 -0.020 0.000 0.966 197 T CB 1.012 69.864 68.868 -0.027 0.000 0.933 197 T HN 0.786 nan 8.240 nan 0.000 0.442 198 H N 2.273 121.293 119.070 -0.085 0.000 3.046 198 H HA 0.254 4.812 4.556 0.003 0.000 0.363 198 H C 0.622 175.929 175.328 -0.035 0.000 1.203 198 H CA -0.696 55.304 56.048 -0.081 0.000 1.169 198 H CB 2.328 32.014 29.762 -0.126 0.000 1.851 198 H HN 0.854 nan 8.280 nan 0.000 0.546 199 K N 0.837 121.044 120.400 -0.322 0.000 2.520 199 K HA -0.099 4.223 4.320 0.003 0.000 0.197 199 K C 0.779 177.413 176.600 0.057 0.000 1.044 199 K CA 1.952 58.164 56.287 -0.125 0.000 0.938 199 K CB -0.169 32.222 32.500 -0.183 0.000 0.767 199 K HN 0.448 nan 8.250 nan 0.000 0.481 200 T N -2.464 112.254 114.554 0.273 0.000 3.148 200 T HA 0.030 4.382 4.350 0.003 0.000 0.253 200 T C 0.469 175.242 174.700 0.122 0.000 1.134 200 T CA -0.003 62.235 62.100 0.230 0.000 1.051 200 T CB 0.139 69.175 68.868 0.280 0.000 0.959 200 T HN 0.188 nan 8.240 nan 0.000 0.525 201 S N -0.732 115.024 115.700 0.093 0.000 2.570 201 S HA 0.357 4.828 4.470 0.003 0.000 0.286 201 S C 0.537 175.156 174.600 0.031 0.000 1.143 201 S CA -0.192 58.038 58.200 0.050 0.000 0.921 201 S CB 1.463 64.687 63.200 0.039 0.000 1.108 201 S HN 0.109 nan 8.310 nan 0.000 0.456 202 T N 2.327 116.892 114.554 0.018 0.000 2.995 202 T HA 0.111 4.462 4.350 0.003 0.000 0.269 202 T C 0.767 175.468 174.700 0.002 0.000 1.091 202 T CA 1.391 63.495 62.100 0.007 0.000 1.128 202 T CB -0.433 68.437 68.868 0.004 0.000 0.891 202 T HN 0.870 nan 8.240 nan 0.000 0.492 203 S N 3.092 118.794 115.700 0.003 0.000 2.457 203 S HA 0.563 5.034 4.470 0.003 0.000 0.289 203 S C -2.685 171.911 174.600 -0.007 0.000 1.163 203 S CA -1.528 56.669 58.200 -0.004 0.000 1.078 203 S CB 1.360 64.558 63.200 -0.004 0.000 0.987 203 S HN 0.234 nan 8.310 nan 0.000 0.482 204 P HA 0.166 nan 4.420 nan 0.000 0.267 204 P C -0.518 176.762 177.300 -0.034 0.000 1.200 204 P CA -0.285 62.799 63.100 -0.027 0.000 0.772 204 P CB 0.434 32.111 31.700 -0.038 0.000 0.855 205 I N 2.216 122.759 120.570 -0.044 0.000 2.396 205 I HA 0.137 4.308 4.170 0.003 0.000 0.289 205 I C 0.362 176.440 176.117 -0.065 0.000 1.056 205 I CA -0.468 60.804 61.300 -0.048 0.000 1.365 205 I CB 0.865 38.831 38.000 -0.056 0.000 1.407 205 I HN 0.029 nan 8.210 nan 0.000 0.509 206 V N 7.415 127.297 119.914 -0.053 0.000 2.555 206 V HA 0.503 4.624 4.120 0.003 0.000 0.302 206 V C -0.062 176.003 176.094 -0.048 0.000 1.038 206 V CA -0.765 61.498 62.300 -0.061 0.000 0.887 206 V CB 1.920 33.714 31.823 -0.048 0.000 0.991 206 V HN 0.571 nan 8.190 nan 0.000 0.434 207 K N 2.989 123.354 120.400 -0.058 0.000 2.482 207 K HA 0.776 5.098 4.320 0.003 0.000 0.251 207 K C -0.740 175.872 176.600 0.021 0.000 0.936 207 K CA -0.339 55.934 56.287 -0.024 0.000 0.791 207 K CB 2.369 34.845 32.500 -0.040 0.000 1.213 207 K HN 0.952 nan 8.250 nan 0.000 0.428 208 S N 1.041 116.793 115.700 0.088 0.000 2.672 208 S HA 0.842 5.314 4.470 0.003 0.000 0.271 208 S C -1.173 173.606 174.600 0.299 0.000 1.171 208 S CA -0.908 57.399 58.200 0.179 0.000 0.817 208 S CB 1.473 64.707 63.200 0.057 0.000 1.150 208 S HN 0.525 nan 8.310 nan 0.000 0.478 209 F N -1.195 118.816 119.950 0.102 0.000 2.719 209 F HA 0.752 5.281 4.527 0.002 0.000 0.309 209 F C -1.895 173.995 175.800 0.150 0.000 1.138 209 F CA -0.959 57.101 58.000 0.100 0.000 0.943 209 F CB 0.855 39.912 39.000 0.094 0.000 1.304 209 F HN 0.598 nan 8.300 nan 0.000 0.445 210 N N 1.617 120.351 118.700 0.056 0.000 2.284 210 N HA 0.431 5.173 4.740 0.003 0.000 0.300 210 N C -0.958 174.645 175.510 0.155 0.000 1.047 210 N CA -0.856 52.175 53.050 -0.032 0.000 0.821 210 N CB 2.479 40.960 38.487 -0.010 0.000 1.337 210 N HN 0.619 nan 8.380 nan 0.000 0.482 211 R N 0.988 121.566 120.500 0.130 0.000 2.756 211 R HA 0.003 4.344 4.340 0.003 0.000 0.264 211 R C -0.297 176.077 176.300 0.125 0.000 1.026 211 R CA 0.336 56.551 56.100 0.191 0.000 1.121 211 R CB -0.075 30.274 30.300 0.082 0.000 0.999 211 R HN 0.612 nan 8.270 nan 0.000 0.449 212 N N 1.306 120.082 118.700 0.126 0.000 2.483 212 N HA -0.179 4.562 4.740 0.003 0.000 0.280 212 N C -0.516 175.044 175.510 0.083 0.000 1.315 212 N CA 1.292 54.392 53.050 0.083 0.000 0.637 212 N CB -0.570 37.947 38.487 0.049 0.000 0.893 212 N HN 0.858 nan 8.380 nan 0.000 0.535 213 E N -1.171 119.080 120.200 0.086 0.000 2.198 213 E HA 0.124 4.475 4.350 0.003 0.000 0.284 213 E C -0.918 175.721 176.600 0.066 0.000 1.064 213 E CA 0.376 56.821 56.400 0.074 0.000 2.132 213 E CB -0.114 29.640 29.700 0.090 0.000 2.672 213 E HN 0.543 nan 8.360 nan 0.000 1.133 214 C N 0.000 119.347 119.300 0.078 0.000 2.653 214 C HA 0.000 4.462 4.460 0.003 0.000 0.325 214 C CA 0.000 59.046 59.018 0.047 0.000 1.963 214 C CB 0.000 27.759 27.740 0.031 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568