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 3nig_1_L DATA FIRST_RESID 1 DATA SEQUENCE DILMTQSPSS MSVSLGDTVS ITcHASQGIS SNIGWLQQKP GKSFMGLIYY DATA SEQUENCE GTNLVDGVPS RFSGSGSGAD YSLTISSLDS EDFADYYcVQ YAQLPYTFGG 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 0.000 176.304 176.300 0.007 0.000 2.045 1 D CA 0.000 54.009 54.000 0.015 0.000 0.868 1 D CB 0.000 40.814 40.800 0.023 0.000 0.688 2 I N 1.254 121.822 120.570 -0.003 0.000 2.325 2 I HA 0.215 4.385 4.170 0.000 0.000 0.291 2 I C -0.117 175.989 176.117 -0.018 0.000 1.019 2 I CA -0.792 60.495 61.300 -0.023 0.000 1.302 2 I CB 0.918 38.887 38.000 -0.052 0.000 1.401 2 I HN 0.170 nan 8.210 nan 0.000 0.485 3 L N 8.622 129.840 121.223 -0.008 0.000 2.319 3 L HA 0.323 4.663 4.340 0.000 0.000 0.280 3 L C -0.277 176.589 176.870 -0.006 0.000 1.099 3 L CA 0.285 55.132 54.840 0.012 0.000 0.828 3 L CB 0.583 42.663 42.059 0.035 0.000 1.150 3 L HN 0.455 nan 8.230 nan 0.000 0.442 4 M N 4.766 124.370 119.600 0.006 0.000 2.047 4 M HA 0.276 4.756 4.480 0.000 0.000 0.342 4 M C -0.296 176.041 176.300 0.062 0.000 1.058 4 M CA -0.144 55.155 55.300 -0.001 0.000 0.991 4 M CB 0.564 33.139 32.600 -0.041 0.000 1.474 4 M HN 0.511 nan 8.290 nan 0.000 0.419 5 T N 3.401 118.013 114.554 0.097 0.000 2.727 5 T HA 0.307 4.657 4.350 0.000 0.000 0.298 5 T C 0.087 174.869 174.700 0.137 0.000 0.942 5 T CA -0.256 61.919 62.100 0.124 0.000 0.997 5 T CB 0.851 69.810 68.868 0.151 0.000 0.917 5 T HN 0.527 nan 8.240 nan 0.000 0.487 6 Q N 2.473 122.350 119.800 0.128 0.000 2.256 6 Q HA 0.583 4.923 4.340 0.000 0.000 0.257 6 Q C -1.009 175.067 176.000 0.127 0.000 0.936 6 Q CA -0.514 55.380 55.803 0.152 0.000 0.903 6 Q CB 0.849 29.684 28.738 0.162 0.000 1.263 6 Q HN 0.661 nan 8.270 nan 0.000 0.440 7 S N 4.026 119.806 115.700 0.133 0.000 2.595 7 S HA 0.656 5.126 4.470 0.000 0.000 0.281 7 S C -2.687 171.963 174.600 0.084 0.000 1.117 7 S CA -1.192 57.062 58.200 0.090 0.000 0.873 7 S CB 1.869 65.110 63.200 0.069 0.000 1.108 7 S HN 0.558 nan 8.310 nan 0.000 0.477 8 P HA 0.454 nan 4.420 nan 0.000 0.278 8 P C 0.184 177.513 177.300 0.048 0.000 1.266 8 P CA -0.607 62.520 63.100 0.045 0.000 0.807 8 P CB 0.517 32.236 31.700 0.032 0.000 1.094 9 S N -1.018 114.703 115.700 0.036 0.000 2.423 9 S HA 0.014 4.484 4.470 0.000 0.000 0.231 9 S C 0.836 175.454 174.600 0.030 0.000 1.014 9 S CA 1.051 59.268 58.200 0.029 0.000 0.965 9 S CB -0.475 62.736 63.200 0.017 0.000 0.785 9 S HN 0.758 nan 8.310 nan 0.000 0.495 10 S N 0.133 115.856 115.700 0.037 0.000 2.587 10 S HA 0.701 5.171 4.470 0.000 0.000 0.269 10 S C -1.094 173.545 174.600 0.065 0.000 1.154 10 S CA -1.246 56.988 58.200 0.057 0.000 0.824 10 S CB 1.530 64.757 63.200 0.044 0.000 1.118 10 S HN 0.299 nan 8.310 nan 0.000 0.462 11 M N -0.216 119.442 119.600 0.097 0.000 2.365 11 M HA 0.649 5.129 4.480 0.000 0.000 0.287 11 M C -1.464 174.934 176.300 0.163 0.000 1.154 11 M CA -0.650 54.711 55.300 0.102 0.000 0.941 11 M CB 2.179 34.822 32.600 0.072 0.000 1.704 11 M HN 0.379 nan 8.290 nan 0.000 0.479 12 S N 2.762 118.566 115.700 0.173 0.000 2.415 12 S HA 0.650 5.120 4.470 0.000 0.000 0.313 12 S C -0.068 174.661 174.600 0.215 0.000 1.067 12 S CA -0.676 57.668 58.200 0.240 0.000 1.099 12 S CB 0.361 63.741 63.200 0.300 0.000 0.991 12 S HN 0.561 nan 8.310 nan 0.000 0.491 13 V N 1.324 121.403 119.914 0.275 0.000 3.181 13 V HA 0.831 4.951 4.120 0.000 0.000 0.314 13 V C -0.002 176.276 176.094 0.306 0.000 1.173 13 V CA -0.897 61.541 62.300 0.231 0.000 1.052 13 V CB 1.783 33.698 31.823 0.153 0.000 1.123 13 V HN 0.520 nan 8.190 nan 0.000 0.454 14 S N 0.447 116.279 115.700 0.221 0.000 2.566 14 S HA 0.728 5.198 4.470 0.000 0.000 0.298 14 S C -0.433 174.299 174.600 0.220 0.000 1.083 14 S CA -0.731 57.599 58.200 0.217 0.000 0.978 14 S CB 1.484 64.740 63.200 0.093 0.000 1.073 14 S HN 0.726 nan 8.310 nan 0.000 0.491 15 L N 1.895 123.260 121.223 0.238 0.000 2.573 15 L HA 0.227 4.567 4.340 0.000 0.000 0.290 15 L C 1.618 178.519 176.870 0.051 0.000 1.247 15 L CA 0.972 55.899 54.840 0.146 0.000 0.876 15 L CB -0.429 41.706 42.059 0.126 0.000 1.123 15 L HN 1.115 nan 8.230 nan 0.000 0.505 16 G N 1.111 109.913 108.800 0.003 0.000 2.241 16 G HA2 -0.246 3.714 3.960 0.000 0.000 0.244 16 G HA3 -0.246 3.714 3.960 0.000 0.000 0.244 16 G C 0.114 174.990 174.900 -0.040 0.000 0.998 16 G CA 0.018 45.105 45.100 -0.021 0.000 0.621 16 G HN 0.636 nan 8.290 nan 0.000 0.519 17 D N 1.202 121.580 120.400 -0.037 0.000 2.382 17 D HA 0.518 5.158 4.640 0.000 0.000 0.240 17 D C 0.491 176.734 176.300 -0.096 0.000 1.146 17 D CA 0.795 54.765 54.000 -0.050 0.000 0.897 17 D CB 0.830 41.613 40.800 -0.028 0.000 1.197 17 D HN 0.098 nan 8.370 nan 0.000 0.432 18 T N 1.001 115.500 114.554 -0.091 0.000 2.758 18 T HA 0.524 4.874 4.350 0.000 0.000 0.285 18 T C -0.149 174.482 174.700 -0.115 0.000 0.981 18 T CA -0.716 61.312 62.100 -0.119 0.000 0.965 18 T CB 0.717 69.525 68.868 -0.101 0.000 0.927 18 T HN 0.222 nan 8.240 nan 0.000 0.448 19 V N 0.661 120.482 119.914 -0.154 0.000 3.001 19 V HA 0.958 5.078 4.120 0.000 0.000 0.314 19 V C -0.488 175.502 176.094 -0.173 0.000 1.099 19 V CA -0.842 61.373 62.300 -0.141 0.000 0.989 19 V CB 2.378 34.116 31.823 -0.141 0.000 1.040 19 V HN 0.727 nan 8.190 nan 0.000 0.434 20 S N 2.373 117.985 115.700 -0.146 0.000 2.571 20 S HA 0.738 5.208 4.470 0.000 0.000 0.284 20 S C -0.713 173.802 174.600 -0.142 0.000 1.128 20 S CA -0.398 57.702 58.200 -0.167 0.000 0.970 20 S CB 1.360 64.487 63.200 -0.123 0.000 1.039 20 S HN 0.721 nan 8.310 nan 0.000 0.485 21 I N 3.148 123.595 120.570 -0.205 0.000 2.354 21 I HA 0.396 4.566 4.170 0.000 0.000 0.292 21 I C 0.709 176.810 176.117 -0.027 0.000 0.989 21 I CA -0.303 60.928 61.300 -0.114 0.000 1.188 21 I CB 1.822 39.722 38.000 -0.167 0.000 1.342 21 I HN 0.647 nan 8.210 nan 0.000 0.457 22 T N 2.008 116.636 114.554 0.123 0.000 2.948 22 T HA 0.608 4.958 4.350 0.000 0.000 0.285 22 T C -0.711 174.213 174.700 0.374 0.000 1.019 22 T CA -0.730 61.511 62.100 0.234 0.000 1.013 22 T CB 1.878 70.830 68.868 0.141 0.000 1.117 22 T HN 0.633 nan 8.240 nan 0.000 0.533 23 c N 1.821 120.654 118.600 0.387 0.000 2.607 23 c HA 0.660 5.230 4.570 0.000 0.000 0.350 23 c C -1.165 173.085 174.090 0.266 0.000 1.101 23 c CA -0.552 55.953 56.329 0.292 0.000 1.282 23 c CB -0.119 42.498 42.510 0.177 0.000 1.825 23 c HN 1.194 nan 8.230 nan 0.000 0.460 24 H N 3.237 122.375 119.070 0.112 0.000 2.466 24 H HA 0.744 5.300 4.556 0.000 0.000 0.338 24 H C -0.173 175.192 175.328 0.062 0.000 1.091 24 H CA 0.341 56.440 56.048 0.086 0.000 1.207 24 H CB 1.555 31.350 29.762 0.055 0.000 1.466 24 H HN 0.907 nan 8.280 nan 0.000 0.493 25 A N 2.762 125.277 122.820 -0.508 0.000 2.312 25 A HA 0.358 4.678 4.320 0.000 0.000 0.328 25 A C 1.121 178.417 177.584 -0.480 0.000 1.158 25 A CA -0.125 51.699 52.037 -0.356 0.000 0.821 25 A CB 0.560 19.447 19.000 -0.189 0.000 1.170 25 A HN 0.956 nan 8.150 nan 0.000 0.490 26 S N 0.529 116.111 115.700 -0.197 0.000 2.474 26 S HA -0.019 4.451 4.470 0.000 0.000 0.235 26 S C 0.601 175.159 174.600 -0.070 0.000 0.997 26 S CA 1.100 59.250 58.200 -0.082 0.000 0.949 26 S CB -0.521 62.670 63.200 -0.014 0.000 0.766 26 S HN 0.925 nan 8.310 nan 0.000 0.517 27 Q N -0.833 118.908 119.800 -0.098 0.000 2.565 27 Q HA 0.630 4.970 4.340 0.000 0.000 0.294 27 Q C -0.258 175.702 176.000 -0.067 0.000 1.005 27 Q CA -1.092 54.674 55.803 -0.061 0.000 0.771 27 Q CB 0.718 29.436 28.738 -0.034 0.000 1.486 27 Q HN 0.110 nan 8.270 nan 0.000 0.422 28 G N 0.890 109.669 108.800 -0.035 0.000 2.414 28 G HA2 0.363 4.323 3.960 0.000 0.000 0.236 28 G HA3 0.363 4.323 3.960 0.000 0.000 0.236 28 G C 0.458 175.346 174.900 -0.019 0.000 1.293 28 G CA -0.249 44.843 45.100 -0.013 0.000 0.869 28 G HN 0.736 nan 8.290 nan 0.000 0.556 29 I N -0.457 120.112 120.570 -0.001 0.000 4.160 29 I HA 0.239 4.409 4.170 0.000 0.000 0.325 29 I C 1.031 177.100 176.117 -0.079 0.000 1.455 29 I CA 0.187 61.439 61.300 -0.080 0.000 1.142 29 I CB 0.300 38.182 38.000 -0.198 0.000 1.262 29 I HN 0.587 nan 8.210 nan 0.000 0.483 30 S N 0.478 116.188 115.700 0.017 0.000 3.317 30 S HA -0.308 4.162 4.470 0.000 0.000 0.358 30 S C 0.667 175.216 174.600 -0.085 0.000 0.945 30 S CA 0.661 58.872 58.200 0.018 0.000 1.279 30 S CB -2.456 60.760 63.200 0.027 0.000 0.905 30 S HN 0.983 nan 8.310 nan 0.000 0.507 31 S N -0.952 114.676 115.700 -0.119 0.000 3.261 31 S HA -0.187 4.283 4.470 0.000 0.000 0.287 31 S C 0.192 174.438 174.600 -0.590 0.000 1.281 31 S CA 0.953 58.905 58.200 -0.413 0.000 1.053 31 S CB -1.542 61.280 63.200 -0.629 0.000 1.251 31 S HN 0.950 nan 8.310 nan 0.000 0.659 32 N N 1.332 119.737 118.700 -0.491 0.000 3.178 32 N HA 0.429 5.169 4.740 0.000 0.000 0.300 32 N C -0.405 174.418 175.510 -1.145 0.000 1.242 32 N CA 0.292 52.913 53.050 -0.716 0.000 1.192 32 N CB 0.069 38.225 38.487 -0.552 0.000 1.463 32 N HN 0.685 nan 8.380 nan 0.000 0.539 33 I N -0.898 119.119 120.570 -0.922 0.000 2.686 33 I HA 0.583 4.753 4.170 0.000 0.000 0.295 33 I C -0.486 175.395 176.117 -0.394 0.000 1.114 33 I CA -0.842 59.986 61.300 -0.788 0.000 1.038 33 I CB 2.006 39.447 38.000 -0.932 0.000 1.238 33 I HN 0.163 nan 8.210 nan 0.000 0.420 34 G N 4.947 113.586 108.800 -0.269 0.000 2.481 34 G HA2 0.567 4.527 3.960 0.000 0.000 0.315 34 G HA3 0.567 4.527 3.960 0.000 0.000 0.315 34 G C -2.338 172.446 174.900 -0.194 0.000 1.231 34 G CA -0.474 44.615 45.100 -0.017 0.000 0.968 34 G HN 0.610 nan 8.290 nan 0.000 0.482 35 W N 0.406 121.779 121.300 0.123 0.000 2.666 35 W HA 0.717 5.377 4.660 0.000 0.000 0.334 35 W C -0.392 176.251 176.519 0.208 0.000 1.051 35 W CA -0.660 56.783 57.345 0.165 0.000 1.224 35 W CB 2.215 31.757 29.460 0.136 0.000 1.405 35 W HN 0.224 nan 8.180 nan 0.000 0.513 36 L N 1.911 123.468 121.223 0.556 0.000 2.393 36 L HA 0.533 4.873 4.340 0.000 0.000 0.260 36 L C -0.484 176.693 176.870 0.511 0.000 1.002 36 L CA -1.138 53.989 54.840 0.477 0.000 0.818 36 L CB 2.203 44.548 42.059 0.476 0.000 1.369 36 L HN 0.364 nan 8.230 nan 0.000 0.412 37 Q N 2.173 122.162 119.800 0.314 0.000 2.375 37 Q HA 0.470 4.810 4.340 0.000 0.000 0.271 37 Q C -1.636 174.326 176.000 -0.064 0.000 1.074 37 Q CA -0.651 55.148 55.803 -0.006 0.000 0.808 37 Q CB 2.650 31.330 28.738 -0.096 0.000 1.327 37 Q HN 0.640 nan 8.270 nan 0.000 0.441 38 Q N 3.485 123.135 119.800 -0.251 0.000 2.303 38 Q HA 0.351 4.691 4.340 0.000 0.000 0.267 38 Q C -1.383 174.456 176.000 -0.268 0.000 1.011 38 Q CA -0.499 55.055 55.803 -0.416 0.000 0.740 38 Q CB 1.456 29.735 28.738 -0.764 0.000 1.250 38 Q HN 0.515 nan 8.270 nan 0.000 0.458 39 K N 3.458 123.743 120.400 -0.192 0.000 2.168 39 K HA 0.321 4.641 4.320 0.000 0.000 0.258 39 K C -2.392 174.155 176.600 -0.088 0.000 1.010 39 K CA -1.687 54.537 56.287 -0.105 0.000 0.929 39 K CB 0.319 32.787 32.500 -0.053 0.000 0.998 39 K HN 0.430 nan 8.250 nan 0.000 0.479 40 P HA -0.051 nan 4.420 nan 0.000 0.261 40 P C 0.024 177.307 177.300 -0.029 0.000 1.183 40 P CA 0.708 63.797 63.100 -0.020 0.000 0.761 40 P CB 0.294 32.000 31.700 0.011 0.000 0.785 41 G N 2.120 110.900 108.800 -0.034 0.000 2.356 41 G HA2 -0.270 3.690 3.960 0.000 0.000 0.296 41 G HA3 -0.270 3.690 3.960 0.000 0.000 0.296 41 G C -0.025 174.848 174.900 -0.046 0.000 1.022 41 G CA 0.192 45.273 45.100 -0.030 0.000 0.961 41 G HN 0.554 nan 8.290 nan 0.000 0.510 42 K N -1.196 119.153 120.400 -0.085 0.000 2.430 42 K HA 0.663 4.983 4.320 0.000 0.000 0.268 42 K C 0.324 176.837 176.600 -0.146 0.000 1.043 42 K CA -0.499 55.736 56.287 -0.087 0.000 0.899 42 K CB 1.612 34.068 32.500 -0.073 0.000 1.472 42 K HN 0.122 nan 8.250 nan 0.000 0.451 43 S N -0.302 115.339 115.700 -0.097 0.000 2.607 43 S HA 0.494 4.964 4.470 0.000 0.000 0.272 43 S C -0.658 173.839 174.600 -0.171 0.000 1.166 43 S CA -0.526 57.628 58.200 -0.075 0.000 1.021 43 S CB 0.175 63.403 63.200 0.046 0.000 1.113 43 S HN 0.291 nan 8.310 nan 0.000 0.531 44 F N 1.316 121.255 119.950 -0.017 0.000 2.397 44 F HA 0.540 5.067 4.527 0.000 0.000 0.331 44 F C 0.563 176.367 175.800 0.007 0.000 1.090 44 F CA -0.547 57.450 58.000 -0.005 0.000 1.065 44 F CB 1.192 40.185 39.000 -0.011 0.000 1.184 44 F HN 0.228 nan 8.300 nan 0.000 0.499 45 M N 1.783 121.499 119.600 0.192 0.000 2.465 45 M HA 0.382 4.862 4.480 0.000 0.000 0.316 45 M C 0.058 176.450 176.300 0.154 0.000 1.121 45 M CA -0.717 54.659 55.300 0.127 0.000 0.934 45 M CB 1.617 34.249 32.600 0.054 0.000 1.692 45 M HN 0.673 nan 8.290 nan 0.000 0.444 46 G N 1.990 110.864 108.800 0.124 0.000 2.432 46 G HA2 0.530 4.490 3.960 0.000 0.000 0.257 46 G HA3 0.530 4.490 3.960 0.000 0.000 0.257 46 G C 0.409 175.373 174.900 0.106 0.000 1.238 46 G CA -0.396 44.787 45.100 0.139 0.000 0.838 46 G HN 0.778 nan 8.290 nan 0.000 0.547 47 L N 1.568 122.872 121.223 0.136 0.000 2.515 47 L HA 0.404 4.744 4.340 0.000 0.000 0.202 47 L C 0.264 177.216 176.870 0.137 0.000 1.056 47 L CA 0.310 55.175 54.840 0.041 0.000 0.847 47 L CB 0.113 42.146 42.059 -0.043 0.000 1.131 47 L HN 0.293 nan 8.230 nan 0.000 0.484 48 I N -0.243 120.478 120.570 0.252 0.000 2.619 48 I HA 0.283 4.453 4.170 0.000 0.000 0.292 48 I C -1.263 175.053 176.117 0.331 0.000 1.100 48 I CA -0.609 60.848 61.300 0.261 0.000 1.043 48 I CB 2.042 40.248 38.000 0.344 0.000 1.239 48 I HN 0.002 nan 8.210 nan 0.000 0.420 49 Y N 3.784 124.198 120.300 0.189 0.000 2.536 49 Y HA 0.543 5.093 4.550 0.000 0.000 0.347 49 Y C -0.021 176.048 175.900 0.281 0.000 1.000 49 Y CA -1.777 56.459 58.100 0.226 0.000 1.051 49 Y CB 0.579 39.146 38.460 0.178 0.000 1.259 49 Y HN 0.532 nan 8.280 nan 0.000 0.468 50 Y N 2.597 123.031 120.300 0.222 0.000 3.108 50 Y HA -0.135 4.415 4.550 0.000 0.000 0.208 50 Y C 1.195 177.061 175.900 -0.056 0.000 1.245 50 Y CA 1.977 60.103 58.100 0.043 0.000 1.171 50 Y CB -1.005 37.516 38.460 0.102 0.000 1.331 50 Y HN 1.644 nan 8.280 nan 0.000 0.534 51 G N -0.709 107.999 108.800 -0.154 0.000 2.900 51 G HA2 -0.394 3.566 3.960 0.000 0.000 0.223 51 G HA3 -0.394 3.566 3.960 0.000 0.000 0.223 51 G C 0.968 175.883 174.900 0.025 0.000 1.293 51 G CA 1.084 46.113 45.100 -0.118 0.000 0.792 51 G HN 1.631 nan 8.290 nan 0.000 0.527 52 T N -2.100 112.423 114.554 -0.050 0.000 3.087 52 T HA 0.364 4.714 4.350 0.000 0.000 0.283 52 T C 0.185 174.841 174.700 -0.073 0.000 0.956 52 T CA 0.651 62.736 62.100 -0.026 0.000 0.894 52 T CB 0.106 68.954 68.868 -0.032 0.000 1.160 52 T HN 0.470 nan 8.240 nan 0.000 0.532 53 N N 1.904 120.482 118.700 -0.205 0.000 2.426 53 N HA 0.531 5.271 4.740 0.000 0.000 0.257 53 N C -1.149 174.214 175.510 -0.245 0.000 1.002 53 N CA -0.705 52.122 53.050 -0.371 0.000 0.942 53 N CB 0.940 38.835 38.487 -0.986 0.000 1.112 53 N HN 0.063 nan 8.380 nan 0.000 0.499 54 L N 2.611 123.809 121.223 -0.040 0.000 2.559 54 L HA 0.024 4.364 4.340 0.000 0.000 0.274 54 L C 0.094 177.083 176.870 0.199 0.000 1.205 54 L CA 0.336 55.224 54.840 0.079 0.000 0.907 54 L CB 0.319 42.429 42.059 0.085 0.000 1.153 54 L HN 0.313 nan 8.230 nan 0.000 0.490 55 V N 3.634 123.692 119.914 0.240 0.000 2.740 55 V HA -0.021 4.099 4.120 0.000 0.000 0.303 55 V C 0.264 176.450 176.094 0.153 0.000 1.054 55 V CA -0.650 61.803 62.300 0.255 0.000 1.106 55 V CB 0.612 32.540 31.823 0.176 0.000 0.957 55 V HN 0.660 nan 8.190 nan 0.000 0.486 56 D N 3.296 123.774 120.400 0.130 0.000 2.533 56 D HA 0.317 4.957 4.640 0.000 0.000 0.236 56 D C 1.123 177.464 176.300 0.068 0.000 1.137 56 D CA 1.682 55.736 54.000 0.089 0.000 0.867 56 D CB 0.761 41.599 40.800 0.063 0.000 1.170 56 D HN 0.942 nan 8.370 nan 0.000 0.474 57 G N 0.999 109.838 108.800 0.065 0.000 2.258 57 G HA2 -0.269 3.691 3.960 0.000 0.000 0.233 57 G HA3 -0.269 3.691 3.960 0.000 0.000 0.233 57 G C 0.365 175.304 174.900 0.065 0.000 1.006 57 G CA 0.068 45.202 45.100 0.057 0.000 0.620 57 G HN 0.549 nan 8.290 nan 0.000 0.511 58 V N 3.711 123.663 119.914 0.065 0.000 2.521 58 V HA 0.399 4.519 4.120 0.000 0.000 0.286 58 V C -1.058 175.120 176.094 0.140 0.000 1.034 58 V CA -0.878 61.461 62.300 0.065 0.000 1.045 58 V CB 0.901 32.724 31.823 -0.001 0.000 0.974 58 V HN 0.262 nan 8.190 nan 0.000 0.480 59 P HA 0.094 nan 4.420 nan 0.000 0.268 59 P C 0.672 178.119 177.300 0.245 0.000 1.208 59 P CA -0.101 63.129 63.100 0.216 0.000 0.777 59 P CB 0.444 32.285 31.700 0.234 0.000 0.875 60 S N 1.428 117.206 115.700 0.129 0.000 2.603 60 S HA -0.071 4.399 4.470 0.000 0.000 0.220 60 S C 1.458 176.079 174.600 0.035 0.000 0.967 60 S CA -0.148 58.108 58.200 0.094 0.000 0.920 60 S CB -0.644 62.587 63.200 0.052 0.000 0.773 60 S HN 0.542 nan 8.310 nan 0.000 0.529 61 R N 0.360 120.843 120.500 -0.028 0.000 2.249 61 R HA 0.028 4.368 4.340 0.000 0.000 0.230 61 R C -0.391 175.736 176.300 -0.289 0.000 1.121 61 R CA 0.564 56.554 56.100 -0.184 0.000 0.997 61 R CB -0.720 29.415 30.300 -0.275 0.000 0.867 61 R HN 0.407 nan 8.270 nan 0.000 0.465 62 F N 2.048 121.964 119.950 -0.057 0.000 2.410 62 F HA 0.250 4.777 4.527 0.000 0.000 0.348 62 F C 0.580 176.331 175.800 -0.083 0.000 1.106 62 F CA -0.228 57.720 58.000 -0.086 0.000 1.163 62 F CB 1.476 40.448 39.000 -0.047 0.000 1.129 62 F HN 0.096 nan 8.300 nan 0.000 0.516 63 S N 1.445 117.167 115.700 0.036 0.000 2.564 63 S HA 0.913 5.383 4.470 0.000 0.000 0.274 63 S C -0.703 173.856 174.600 -0.069 0.000 1.124 63 S CA -0.833 57.364 58.200 -0.006 0.000 0.869 63 S CB 1.783 64.963 63.200 -0.033 0.000 1.105 63 S HN 0.920 nan 8.310 nan 0.000 0.472 64 G N 0.502 109.284 108.800 -0.029 0.000 2.542 64 G HA2 0.723 4.683 3.960 0.000 0.000 0.311 64 G HA3 0.723 4.683 3.960 0.000 0.000 0.311 64 G C -0.652 174.272 174.900 0.041 0.000 1.298 64 G CA -0.529 44.564 45.100 -0.011 0.000 0.973 64 G HN 1.440 nan 8.290 nan 0.000 0.487 65 S N -0.517 115.230 115.700 0.079 0.000 2.776 65 S HA 0.982 5.452 4.470 0.000 0.000 0.292 65 S C 0.024 174.694 174.600 0.117 0.000 1.187 65 S CA -0.245 57.993 58.200 0.064 0.000 0.834 65 S CB 1.669 64.867 63.200 -0.003 0.000 1.199 65 S HN 2.535 nan 8.310 nan 0.000 0.514 66 G N -0.259 108.529 108.800 -0.021 0.000 2.381 66 G HA2 0.467 4.427 3.960 0.000 0.000 0.672 66 G HA3 0.467 4.427 3.960 0.000 0.000 0.672 66 G C -0.588 174.085 174.900 -0.379 0.000 1.324 66 G CA 0.161 45.095 45.100 -0.277 0.000 0.975 66 G HN 2.266 nan 8.290 nan 0.000 0.593 67 S N -1.588 113.689 115.700 -0.705 0.000 2.661 67 S HA 0.943 5.414 4.470 0.000 0.000 0.268 67 S C 1.347 175.695 174.600 -0.420 0.000 1.162 67 S CA 0.698 58.664 58.200 -0.389 0.000 0.817 67 S CB 1.079 64.182 63.200 -0.162 0.000 1.141 67 S HN 3.038 nan 8.310 nan 0.000 0.477 68 G N 1.634 110.365 108.800 -0.115 0.000 2.646 68 G HA2 -0.047 3.913 3.960 0.000 0.000 0.324 68 G HA3 -0.047 3.913 3.960 0.000 0.000 0.324 68 G C 0.852 175.750 174.900 -0.003 0.000 1.195 68 G CA 1.486 46.550 45.100 -0.058 0.000 0.976 68 G HN 2.162 nan 8.290 nan 0.000 0.546 69 A N -0.247 122.528 122.820 -0.076 0.000 2.508 69 A HA 0.544 4.864 4.320 0.000 0.000 0.257 69 A C 0.164 177.719 177.584 -0.047 0.000 1.226 69 A CA 0.893 52.912 52.037 -0.029 0.000 0.947 69 A CB 0.491 19.407 19.000 -0.140 0.000 1.079 69 A HN 0.489 nan 8.150 nan 0.000 0.531 70 D N -0.543 119.679 120.400 -0.296 0.000 2.696 70 D HA 0.539 5.179 4.640 0.000 0.000 0.251 70 D C -1.652 174.330 176.300 -0.530 0.000 1.188 70 D CA 0.140 54.030 54.000 -0.184 0.000 0.876 70 D CB 1.490 42.257 40.800 -0.055 0.000 1.334 70 D HN 0.216 nan 8.370 nan 0.000 0.540 71 Y N -0.105 120.264 120.300 0.115 0.000 2.581 71 Y HA 0.494 5.044 4.550 0.000 0.000 0.345 71 Y C 0.064 176.143 175.900 0.298 0.000 1.036 71 Y CA -0.681 57.532 58.100 0.188 0.000 1.042 71 Y CB 2.315 40.895 38.460 0.200 0.000 1.289 71 Y HN 0.104 nan 8.280 nan 0.000 0.471 72 S N 1.661 117.589 115.700 0.380 0.000 2.540 72 S HA 0.594 5.064 4.470 0.000 0.000 0.275 72 S C -1.963 172.475 174.600 -0.271 0.000 1.123 72 S CA -0.648 57.603 58.200 0.085 0.000 0.907 72 S CB 2.122 65.313 63.200 -0.015 0.000 1.081 72 S HN 0.512 nan 8.310 nan 0.000 0.476 73 L N 2.344 123.078 121.223 -0.816 0.000 2.307 73 L HA 0.755 5.095 4.340 0.000 0.000 0.284 73 L C -0.690 175.880 176.870 -0.500 0.000 1.023 73 L CA 0.414 54.690 54.840 -0.941 0.000 0.810 73 L CB 1.482 42.608 42.059 -1.555 0.000 1.231 73 L HN 0.686 nan 8.230 nan 0.000 0.423 74 T N 6.357 120.711 114.554 -0.334 0.000 2.824 74 T HA 0.606 4.956 4.350 0.000 0.000 0.282 74 T C -0.376 174.160 174.700 -0.274 0.000 0.993 74 T CA -0.138 61.806 62.100 -0.260 0.000 0.967 74 T CB 0.992 69.751 68.868 -0.182 0.000 0.960 74 T HN 0.435 nan 8.240 nan 0.000 0.441 75 I N 2.612 122.982 120.570 -0.333 0.000 2.390 75 I HA 0.294 4.464 4.170 0.000 0.000 0.283 75 I C 0.269 176.181 176.117 -0.342 0.000 1.016 75 I CA -0.633 60.389 61.300 -0.463 0.000 1.151 75 I CB 1.428 39.077 38.000 -0.585 0.000 1.293 75 I HN 0.489 nan 8.210 nan 0.000 0.458 76 S N 3.680 119.203 115.700 -0.295 0.000 2.523 76 S HA 0.157 4.627 4.470 0.000 0.000 0.275 76 S C 0.465 174.941 174.600 -0.206 0.000 1.281 76 S CA -0.197 57.880 58.200 -0.205 0.000 1.050 76 S CB 1.065 64.174 63.200 -0.152 0.000 0.937 76 S HN 0.786 nan 8.310 nan 0.000 0.492 77 S N 2.701 118.309 115.700 -0.154 0.000 3.530 77 S HA -0.160 4.310 4.470 0.000 0.000 0.472 77 S C -0.020 174.489 174.600 -0.152 0.000 0.818 77 S CA -0.303 57.824 58.200 -0.123 0.000 1.367 77 S CB -1.501 61.641 63.200 -0.096 0.000 0.912 77 S HN 0.631 nan 8.310 nan 0.000 0.672 78 L N 3.922 125.049 121.223 -0.160 0.000 2.490 78 L HA 0.194 4.534 4.340 0.000 0.000 0.274 78 L C 1.010 177.811 176.870 -0.114 0.000 1.201 78 L CA 0.426 55.143 54.840 -0.204 0.000 0.869 78 L CB 0.340 42.249 42.059 -0.249 0.000 1.123 78 L HN 0.622 nan 8.230 nan 0.000 0.484 79 D N 0.862 121.192 120.400 -0.116 0.000 2.326 79 D HA 0.098 4.738 4.640 0.000 0.000 0.251 79 D C 0.903 177.248 176.300 0.075 0.000 1.023 79 D CA -0.103 53.893 54.000 -0.006 0.000 0.966 79 D CB 1.883 42.686 40.800 0.004 0.000 1.156 79 D HN 0.579 nan 8.370 nan 0.000 0.494 80 S N 1.355 117.154 115.700 0.165 0.000 2.419 80 S HA -0.149 4.321 4.470 0.000 0.000 0.233 80 S C 1.184 175.961 174.600 0.295 0.000 1.016 80 S CA 0.971 59.350 58.200 0.299 0.000 0.974 80 S CB -0.181 63.122 63.200 0.171 0.000 0.786 80 S HN 0.568 nan 8.310 nan 0.000 0.492 81 E N 0.668 120.971 120.200 0.171 0.000 2.502 81 E HA 0.022 4.372 4.350 0.000 0.000 0.194 81 E C 0.458 177.154 176.600 0.160 0.000 1.062 81 E CA 0.261 56.754 56.400 0.154 0.000 0.867 81 E CB 0.032 29.802 29.700 0.118 0.000 0.888 81 E HN 0.553 nan 8.360 nan 0.000 0.510 82 D N -0.184 120.281 120.400 0.108 0.000 2.348 82 D HA -0.019 4.621 4.640 0.000 0.000 0.211 82 D C -0.207 176.105 176.300 0.020 0.000 0.998 82 D CA 0.282 54.339 54.000 0.094 0.000 0.873 82 D CB 0.054 40.806 40.800 -0.080 0.000 0.925 82 D HN 0.090 nan 8.370 nan 0.000 0.524 83 F N 1.334 121.371 119.950 0.145 0.000 2.490 83 F HA 0.398 4.925 4.527 -0.000 0.000 0.357 83 F C 0.920 176.765 175.800 0.074 0.000 1.166 83 F CA -0.223 57.850 58.000 0.122 0.000 1.116 83 F CB 0.250 39.295 39.000 0.075 0.000 1.171 83 F HN -0.168 nan 8.300 nan 0.000 0.576 84 A N 2.122 125.039 122.820 0.162 0.000 2.483 84 A HA 0.570 4.890 4.320 0.000 0.000 0.306 84 A C -1.614 175.884 177.584 -0.144 0.000 1.137 84 A CA -1.043 50.967 52.037 -0.046 0.000 0.626 84 A CB 0.935 19.811 19.000 -0.207 0.000 1.352 84 A HN 0.296 nan 8.150 nan 0.000 0.508 85 D N -0.140 120.105 120.400 -0.258 0.000 2.163 85 D HA 0.646 5.286 4.640 0.000 0.000 0.248 85 D C -1.517 174.553 176.300 -0.382 0.000 1.035 85 D CA 0.727 54.609 54.000 -0.197 0.000 0.872 85 D CB 1.051 41.835 40.800 -0.027 0.000 1.183 85 D HN 0.356 nan 8.370 nan 0.000 0.445 86 Y N 0.604 120.887 120.300 -0.029 0.000 2.477 86 Y HA 0.442 4.992 4.550 0.000 0.000 0.347 86 Y C -0.714 175.186 175.900 0.000 0.000 0.981 86 Y CA -0.891 57.295 58.100 0.144 0.000 1.033 86 Y CB 1.633 40.197 38.460 0.173 0.000 1.245 86 Y HN 0.249 nan 8.280 nan 0.000 0.455 87 Y N 0.983 121.593 120.300 0.517 0.000 2.524 87 Y HA 0.577 5.127 4.550 0.000 0.000 0.347 87 Y C -0.167 175.910 175.900 0.294 0.000 1.005 87 Y CA -1.372 56.966 58.100 0.398 0.000 1.025 87 Y CB 1.605 40.283 38.460 0.364 0.000 1.275 87 Y HN 0.769 nan 8.280 nan 0.000 0.460 88 c N 0.864 119.549 118.600 0.143 0.000 2.358 88 c HA 0.926 5.496 4.570 0.000 0.000 0.354 88 c C -0.320 173.645 174.090 -0.208 0.000 1.183 88 c CA -1.078 55.007 56.329 -0.407 0.000 2.150 88 c CB 1.074 42.976 42.510 -1.013 0.000 2.361 88 c HN 0.743 nan 8.230 nan 0.000 0.535 89 V N 3.082 122.751 119.914 -0.409 0.000 2.733 89 V HA 0.630 4.750 4.120 0.000 0.000 0.306 89 V C -1.077 174.698 176.094 -0.531 0.000 1.084 89 V CA -0.051 61.916 62.300 -0.555 0.000 0.905 89 V CB 2.068 33.479 31.823 -0.688 0.000 1.010 89 V HN 1.208 nan 8.190 nan 0.000 0.424 90 Q N 5.639 125.123 119.800 -0.528 0.000 2.241 90 Q HA 0.532 4.872 4.340 0.000 0.000 0.254 90 Q C -0.770 174.904 176.000 -0.543 0.000 0.917 90 Q CA -0.200 55.282 55.803 -0.536 0.000 0.919 90 Q CB 1.283 29.779 28.738 -0.404 0.000 1.237 90 Q HN 0.923 nan 8.270 nan 0.000 0.434 91 Y N 0.028 119.962 120.300 -0.610 0.000 2.706 91 Y HA 0.695 5.245 4.550 0.000 0.000 0.255 91 Y C 1.212 176.946 175.900 -0.277 0.000 1.163 91 Y CA -0.472 57.140 58.100 -0.814 0.000 1.174 91 Y CB -0.218 37.433 38.460 -1.349 0.000 1.200 91 Y HN 0.680 nan 8.280 nan 0.000 0.544 92 A N 0.545 123.221 122.820 -0.240 0.000 1.940 92 A HA -0.080 4.240 4.320 0.000 0.000 0.219 92 A C 0.993 178.587 177.584 0.017 0.000 1.176 92 A CA 1.402 53.380 52.037 -0.099 0.000 0.631 92 A CB -0.210 18.707 19.000 -0.137 0.000 0.814 92 A HN 0.619 nan 8.150 nan 0.000 0.446 93 Q N -1.410 118.418 119.800 0.047 0.000 2.389 93 Q HA 0.548 4.888 4.340 0.000 0.000 0.277 93 Q C -1.841 174.269 176.000 0.184 0.000 1.082 93 Q CA -1.104 54.756 55.803 0.094 0.000 0.810 93 Q CB 1.867 30.628 28.738 0.038 0.000 1.374 93 Q HN 0.210 nan 8.270 nan 0.000 0.422 94 L N 2.879 124.180 121.223 0.129 0.000 2.349 94 L HA 0.371 4.711 4.340 0.000 0.000 0.275 94 L C -1.997 174.897 176.870 0.040 0.000 1.115 94 L CA -1.296 53.580 54.840 0.060 0.000 0.820 94 L CB -0.345 41.696 42.059 -0.031 0.000 1.135 94 L HN 0.450 nan 8.230 nan 0.000 0.445 95 P HA 0.205 nan 4.420 nan 0.000 0.278 95 P C -0.963 176.421 177.300 0.140 0.000 1.238 95 P CA -0.497 62.621 63.100 0.031 0.000 0.794 95 P CB 0.294 32.008 31.700 0.024 0.000 0.955 96 Y N 0.864 121.134 120.300 -0.050 0.000 2.578 96 Y HA 0.299 4.849 4.550 0.000 0.000 0.339 96 Y C 1.438 177.244 175.900 -0.157 0.000 1.231 96 Y CA -0.115 57.909 58.100 -0.126 0.000 1.461 96 Y CB -0.264 38.103 38.460 -0.156 0.000 1.323 96 Y HN 0.375 nan 8.280 nan 0.000 0.590 97 T N 0.183 114.657 114.554 -0.133 0.000 2.903 97 T HA 0.763 5.113 4.350 0.000 0.000 0.299 97 T C -1.066 173.448 174.700 -0.309 0.000 1.093 97 T CA -0.881 61.161 62.100 -0.096 0.000 1.002 97 T CB 1.510 70.372 68.868 -0.010 0.000 1.127 97 T HN 0.170 nan 8.240 nan 0.000 0.488 98 F N 0.208 120.158 119.950 0.001 0.000 2.538 98 F HA 0.721 5.248 4.527 0.000 0.000 0.325 98 F C 1.210 177.037 175.800 0.046 0.000 1.066 98 F CA -0.581 57.423 58.000 0.007 0.000 0.946 98 F CB 1.748 40.757 39.000 0.014 0.000 1.199 98 F HN 1.019 nan 8.300 nan 0.000 0.473 99 G N -0.045 108.911 108.800 0.259 0.000 2.599 99 G HA2 0.385 4.345 3.960 0.000 0.000 0.264 99 G HA3 0.385 4.345 3.960 0.000 0.000 0.264 99 G C 0.896 175.986 174.900 0.317 0.000 1.200 99 G CA -0.241 44.990 45.100 0.219 0.000 0.896 99 G HN 0.935 nan 8.290 nan 0.000 0.536 100 G N -1.257 107.672 108.800 0.215 0.000 2.744 100 G HA2 0.478 4.438 3.960 0.000 0.000 0.211 100 G HA3 0.478 4.438 3.960 0.000 0.000 0.211 100 G C 1.007 175.995 174.900 0.147 0.000 1.143 100 G CA 0.924 46.145 45.100 0.202 0.000 0.788 100 G HN 1.943 nan 8.290 nan 0.000 0.534 101 G N -1.781 107.034 108.800 0.025 0.000 2.707 101 G HA2 0.191 4.151 3.960 0.000 0.000 0.686 101 G HA3 0.191 4.151 3.960 0.000 0.000 0.686 101 G C -0.610 174.192 174.900 -0.163 0.000 1.315 101 G CA -0.349 44.503 45.100 -0.413 0.000 0.832 101 G HN 0.754 nan 8.290 nan 0.000 0.573 102 T N 0.651 115.103 114.554 -0.169 0.000 3.032 102 T HA 0.565 4.915 4.350 0.000 0.000 0.312 102 T C -0.437 174.295 174.700 0.052 0.000 1.078 102 T CA -0.626 61.482 62.100 0.014 0.000 1.028 102 T CB 1.887 70.822 68.868 0.111 0.000 1.091 102 T HN 0.727 nan 8.240 nan 0.000 0.457 103 K N 3.326 123.770 120.400 0.074 0.000 2.339 103 K HA 0.545 4.865 4.320 0.000 0.000 0.264 103 K C -1.101 175.605 176.600 0.176 0.000 0.986 103 K CA -0.824 55.531 56.287 0.113 0.000 0.866 103 K CB 0.686 33.236 32.500 0.083 0.000 1.103 103 K HN 0.283 nan 8.250 nan 0.000 0.441 104 L N 4.165 125.535 121.223 0.246 0.000 2.313 104 L HA 0.275 4.615 4.340 0.000 0.000 0.282 104 L C -0.074 177.060 176.870 0.439 0.000 1.092 104 L CA 0.514 55.527 54.840 0.289 0.000 0.831 104 L CB 1.048 43.230 42.059 0.205 0.000 1.159 104 L HN 0.674 nan 8.230 nan 0.000 0.442 105 E N 2.992 123.450 120.200 0.431 0.000 2.339 105 E HA 0.555 4.905 4.350 0.000 0.000 0.262 105 E C -0.908 175.849 176.600 0.262 0.000 0.934 105 E CA -0.937 55.675 56.400 0.353 0.000 0.802 105 E CB 2.221 32.115 29.700 0.323 0.000 1.275 105 E HN 0.349 nan 8.360 nan 0.000 0.427 106 I N 1.738 122.255 120.570 -0.089 0.000 2.395 106 I HA 0.161 4.331 4.170 0.000 0.000 0.289 106 I C 0.238 176.314 176.117 -0.070 0.000 1.023 106 I CA -0.379 60.733 61.300 -0.314 0.000 1.350 106 I CB 0.724 38.379 38.000 -0.575 0.000 1.409 106 I HN 0.254 nan 8.210 nan 0.000 0.507 107 K N 7.521 127.912 120.400 -0.015 0.000 2.249 107 K HA 0.412 4.732 4.320 0.000 0.000 0.280 107 K C -0.275 176.184 176.600 -0.235 0.000 1.033 107 K CA -0.317 55.962 56.287 -0.013 0.000 0.946 107 K CB 0.815 33.360 32.500 0.076 0.000 1.005 107 K HN 0.742 nan 8.250 nan 0.000 0.469 108 R N 1.636 121.820 120.500 -0.527 0.000 2.929 108 R HA 0.631 4.971 4.340 0.000 0.000 0.259 108 R C -1.485 174.576 176.300 -0.398 0.000 1.141 108 R CA -1.060 54.743 56.100 -0.496 0.000 0.991 108 R CB 0.546 30.490 30.300 -0.592 0.000 1.287 108 R HN 0.438 nan 8.270 nan 0.000 0.450 109 A N 0.986 123.672 122.820 -0.223 0.000 2.354 109 A HA 0.329 4.649 4.320 0.000 0.000 0.269 109 A C -0.705 176.929 177.584 0.083 0.000 1.109 109 A CA -0.478 51.536 52.037 -0.039 0.000 0.800 109 A CB 0.060 19.050 19.000 -0.016 0.000 1.045 109 A HN 0.651 nan 8.150 nan 0.000 0.489 110 D N 0.357 120.895 120.400 0.231 0.000 2.474 110 D HA 0.385 5.025 4.640 0.000 0.000 0.232 110 D C 0.147 176.604 176.300 0.262 0.000 1.177 110 D CA 1.835 56.042 54.000 0.346 0.000 0.876 110 D CB 0.589 41.538 40.800 0.248 0.000 1.208 110 D HN 0.839 nan 8.370 nan 0.000 0.464 111 A N 0.646 123.667 122.820 0.334 0.000 2.480 111 A HA 0.629 4.949 4.320 0.000 0.000 0.289 111 A C -0.532 177.207 177.584 0.257 0.000 1.044 111 A CA -0.500 51.681 52.037 0.240 0.000 0.761 111 A CB 1.074 20.189 19.000 0.191 0.000 1.289 111 A HN 0.558 nan 8.150 nan 0.000 0.401 112 A N 3.850 126.780 122.820 0.183 0.000 2.386 112 A HA 0.735 5.055 4.320 0.000 0.000 0.248 112 A C -2.200 175.433 177.584 0.081 0.000 1.082 112 A CA -1.161 50.948 52.037 0.121 0.000 0.789 112 A CB -0.351 18.711 19.000 0.103 0.000 1.025 112 A HN 0.588 nan 8.150 nan 0.000 0.490 113 P HA 0.184 nan 4.420 nan 0.000 0.275 113 P C -0.530 176.806 177.300 0.060 0.000 1.227 113 P CA 0.066 63.206 63.100 0.066 0.000 0.781 113 P CB 0.598 32.212 31.700 -0.144 0.000 0.906 114 T N 2.473 117.088 114.554 0.101 0.000 2.727 114 T HA 0.269 4.619 4.350 0.000 0.000 0.298 114 T C 0.268 175.018 174.700 0.083 0.000 0.942 114 T CA -0.246 61.900 62.100 0.076 0.000 0.997 114 T CB 0.036 68.950 68.868 0.076 0.000 0.917 114 T HN 0.088 nan 8.240 nan 0.000 0.487 115 V N 3.388 123.328 119.914 0.043 0.000 2.472 115 V HA 0.716 4.836 4.120 0.000 0.000 0.290 115 V C 0.262 176.368 176.094 0.020 0.000 1.037 115 V CA -0.611 61.707 62.300 0.029 0.000 0.908 115 V CB 1.685 33.489 31.823 -0.032 0.000 0.985 115 V HN 0.850 nan 8.190 nan 0.000 0.454 116 S N 4.993 120.718 115.700 0.041 0.000 2.575 116 S HA 0.736 5.206 4.470 0.000 0.000 0.278 116 S C -1.270 173.216 174.600 -0.190 0.000 1.139 116 S CA -0.521 57.647 58.200 -0.053 0.000 0.954 116 S CB 1.375 64.648 63.200 0.122 0.000 1.054 116 S HN 0.704 nan 8.310 nan 0.000 0.483 117 I N 4.121 124.429 120.570 -0.437 0.000 2.608 117 I HA 0.673 4.843 4.170 0.000 0.000 0.295 117 I C -1.908 173.820 176.117 -0.648 0.000 1.049 117 I CA -1.174 59.942 61.300 -0.306 0.000 1.063 117 I CB 1.310 39.323 38.000 0.021 0.000 1.248 117 I HN 0.706 nan 8.210 nan 0.000 0.424 118 F N 6.987 126.968 119.950 0.052 0.000 2.499 118 F HA 0.529 5.056 4.527 0.000 0.000 0.333 118 F C -2.284 173.416 175.800 -0.167 0.000 1.138 118 F CA -2.183 55.773 58.000 -0.073 0.000 0.945 118 F CB 1.176 40.150 39.000 -0.044 0.000 1.181 118 F HN 0.230 nan 8.300 nan 0.000 0.435 119 P HA 0.112 nan 4.420 nan 0.000 0.271 119 P C -2.439 174.748 177.300 -0.188 0.000 1.238 119 P CA -0.767 62.044 63.100 -0.482 0.000 0.794 119 P CB -0.033 31.200 31.700 -0.779 0.000 0.959 120 P HA 0.053 nan 4.420 nan 0.000 0.271 120 P C -0.270 176.934 177.300 -0.159 0.000 1.233 120 P CA -0.047 62.906 63.100 -0.245 0.000 0.789 120 P CB 0.166 31.597 31.700 -0.448 0.000 0.951 121 S N -0.629 114.994 115.700 -0.128 0.000 2.632 121 S HA 0.212 4.682 4.470 0.000 0.000 0.271 121 S C 1.178 175.733 174.600 -0.074 0.000 1.260 121 S CA -0.288 57.861 58.200 -0.084 0.000 1.010 121 S CB 0.563 63.719 63.200 -0.072 0.000 0.965 121 S HN 0.310 nan 8.310 nan 0.000 0.534 122 S N 1.602 117.274 115.700 -0.047 0.000 2.370 122 S HA -0.154 4.316 4.470 0.000 0.000 0.226 122 S C 1.673 176.252 174.600 -0.035 0.000 1.033 122 S CA 1.829 60.010 58.200 -0.031 0.000 1.011 122 S CB -0.669 62.520 63.200 -0.018 0.000 0.852 122 S HN 0.859 nan 8.310 nan 0.000 0.457 123 E N 1.316 121.493 120.200 -0.038 0.000 2.051 123 E HA -0.193 4.157 4.350 0.000 0.000 0.192 123 E C 2.226 178.799 176.600 -0.045 0.000 0.991 123 E CA 1.197 57.575 56.400 -0.036 0.000 0.799 123 E CB -0.249 29.430 29.700 -0.035 0.000 0.748 123 E HN 0.579 nan 8.360 nan 0.000 0.449 124 Q N 0.367 120.129 119.800 -0.063 0.000 2.084 124 Q HA -0.167 4.173 4.340 0.000 0.000 0.202 124 Q C 2.127 178.082 176.000 -0.075 0.000 0.978 124 Q CA 1.098 56.855 55.803 -0.076 0.000 0.844 124 Q CB -0.073 28.603 28.738 -0.104 0.000 0.898 124 Q HN 0.313 nan 8.270 nan 0.000 0.426 125 L N 0.360 121.536 121.223 -0.078 0.000 2.046 125 L HA -0.161 4.179 4.340 0.000 0.000 0.208 125 L C 2.615 179.469 176.870 -0.028 0.000 1.077 125 L CA 1.727 56.531 54.840 -0.061 0.000 0.747 125 L CB -0.628 41.404 42.059 -0.044 0.000 0.896 125 L HN 0.458 nan 8.230 nan 0.000 0.432 126 T N -4.150 110.391 114.554 -0.023 0.000 3.035 126 T HA -0.092 4.258 4.350 0.000 0.000 0.268 126 T C 1.721 176.413 174.700 -0.014 0.000 1.109 126 T CA 0.957 63.050 62.100 -0.012 0.000 1.119 126 T CB -0.281 68.581 68.868 -0.010 0.000 0.900 126 T HN 0.414 nan 8.240 nan 0.000 0.503 127 S N 0.110 115.797 115.700 -0.023 0.000 2.575 127 S HA 0.495 4.965 4.470 0.000 0.000 0.215 127 S C 1.769 176.356 174.600 -0.021 0.000 0.966 127 S CA 0.232 58.418 58.200 -0.022 0.000 0.911 127 S CB -0.269 62.914 63.200 -0.027 0.000 0.780 127 S HN 1.123 nan 8.310 nan 0.000 0.514 128 G N -0.320 108.467 108.800 -0.022 0.000 2.163 128 G HA2 0.030 3.990 3.960 0.000 0.000 0.213 128 G HA3 0.030 3.990 3.960 0.000 0.000 0.213 128 G C 0.250 175.135 174.900 -0.025 0.000 0.991 128 G CA -0.340 44.752 45.100 -0.014 0.000 0.653 128 G HN 1.112 nan 8.290 nan 0.000 0.518 129 G N -0.983 107.787 108.800 -0.050 0.000 2.537 129 G HA2 0.927 4.887 3.960 0.000 0.000 0.308 129 G HA3 0.927 4.887 3.960 0.000 0.000 0.308 129 G C -0.520 174.299 174.900 -0.134 0.000 1.237 129 G CA -0.145 44.911 45.100 -0.073 0.000 0.968 129 G HN 1.685 nan 8.290 nan 0.000 0.481 130 A N 0.331 123.045 122.820 -0.177 0.000 2.530 130 A HA 0.692 5.012 4.320 0.000 0.000 0.279 130 A C -0.481 176.919 177.584 -0.307 0.000 1.109 130 A CA -0.425 51.410 52.037 -0.337 0.000 0.763 130 A CB 1.194 19.881 19.000 -0.522 0.000 1.257 130 A HN 0.736 nan 8.150 nan 0.000 0.424 131 S N 1.157 116.688 115.700 -0.283 0.000 2.456 131 S HA 0.573 5.043 4.470 0.000 0.000 0.316 131 S C -0.134 174.333 174.600 -0.221 0.000 1.089 131 S CA -0.461 57.599 58.200 -0.234 0.000 1.101 131 S CB 1.357 64.454 63.200 -0.172 0.000 0.995 131 S HN 0.648 nan 8.310 nan 0.000 0.468 132 V N 4.111 123.892 119.914 -0.222 0.000 2.427 132 V HA 0.509 4.629 4.120 0.000 0.000 0.286 132 V C -0.110 175.999 176.094 0.024 0.000 1.034 132 V CA -0.629 61.639 62.300 -0.053 0.000 0.893 132 V CB 1.484 33.321 31.823 0.024 0.000 0.982 132 V HN 0.629 nan 8.190 nan 0.000 0.452 133 V N 3.311 123.333 119.914 0.179 0.000 2.555 133 V HA 0.467 4.587 4.120 0.000 0.000 0.302 133 V C -0.285 175.955 176.094 0.244 0.000 1.038 133 V CA -0.412 61.964 62.300 0.126 0.000 0.887 133 V CB 1.918 33.657 31.823 -0.141 0.000 0.991 133 V HN 0.994 nan 8.190 nan 0.000 0.434 134 c N 4.723 123.403 118.600 0.132 0.000 2.369 134 c HA 0.689 5.259 4.570 0.000 0.000 0.322 134 c C -0.525 173.488 174.090 -0.129 0.000 1.258 134 c CA -0.788 55.538 56.329 -0.006 0.000 1.487 134 c CB 0.628 43.045 42.510 -0.154 0.000 2.165 134 c HN 0.685 nan 8.230 nan 0.000 0.483 135 F N 3.651 123.719 119.950 0.196 0.000 2.436 135 F HA 0.647 5.174 4.527 0.000 0.000 0.340 135 F C -0.076 175.780 175.800 0.093 0.000 1.113 135 F CA -0.886 57.206 58.000 0.153 0.000 1.022 135 F CB 1.058 40.184 39.000 0.210 0.000 1.128 135 F HN 0.191 nan 8.300 nan 0.000 0.466 136 L N 4.734 126.133 121.223 0.293 0.000 2.366 136 L HA 0.405 4.745 4.340 0.000 0.000 0.266 136 L C -0.614 176.486 176.870 0.382 0.000 1.010 136 L CA -0.399 54.569 54.840 0.214 0.000 0.879 136 L CB 0.440 42.530 42.059 0.051 0.000 1.228 136 L HN 0.429 nan 8.230 nan 0.000 0.439 137 N N 2.242 121.125 118.700 0.304 0.000 2.405 137 N HA 0.358 5.098 4.740 0.000 0.000 0.299 137 N C -0.269 175.373 175.510 0.221 0.000 1.075 137 N CA -0.700 52.493 53.050 0.239 0.000 0.884 137 N CB 1.360 39.919 38.487 0.120 0.000 1.194 137 N HN 0.440 nan 8.380 nan 0.000 0.491 138 N N -0.001 118.750 118.700 0.085 0.000 2.708 138 N HA -0.209 4.531 4.740 0.000 0.000 0.255 138 N C -1.225 174.345 175.510 0.099 0.000 1.046 138 N CA 0.482 53.539 53.050 0.012 0.000 0.715 138 N CB -1.455 37.048 38.487 0.026 0.000 0.895 138 N HN 0.465 nan 8.380 nan 0.000 0.545 139 F N -1.625 118.378 119.950 0.088 0.000 2.594 139 F HA 0.862 5.389 4.527 0.000 0.000 0.335 139 F C -0.314 175.651 175.800 0.276 0.000 1.058 139 F CA -1.414 56.620 58.000 0.058 0.000 0.981 139 F CB 1.215 40.092 39.000 -0.205 0.000 1.289 139 F HN 0.015 nan 8.300 nan 0.000 0.490 140 Y N 1.074 121.617 120.300 0.404 0.000 2.409 140 Y HA 0.477 5.028 4.550 0.000 0.000 0.321 140 Y C -3.118 173.103 175.900 0.536 0.000 1.209 140 Y CA -2.069 56.292 58.100 0.434 0.000 1.086 140 Y CB 2.148 40.748 38.460 0.234 0.000 1.320 140 Y HN 0.451 nan 8.280 nan 0.000 0.440 141 P HA 0.246 nan 4.420 nan 0.000 0.289 141 P C -0.258 177.060 177.300 0.031 0.000 1.299 141 P CA -0.242 62.455 63.100 -0.671 0.000 0.766 141 P CB 0.865 32.231 31.700 -0.557 0.000 1.226 142 K N -0.863 119.355 120.400 -0.303 0.000 2.217 142 K HA -0.031 4.289 4.320 0.000 0.000 0.202 142 K C -0.498 176.136 176.600 0.057 0.000 1.051 142 K CA 0.964 57.012 56.287 -0.398 0.000 0.952 142 K CB -0.908 30.936 32.500 -1.093 0.000 0.736 142 K HN 0.304 nan 8.250 nan 0.000 0.453 143 D N 1.540 121.940 120.400 -0.000 0.000 2.417 143 D HA 0.300 4.940 4.640 0.000 0.000 0.250 143 D C -0.512 175.866 176.300 0.129 0.000 1.166 143 D CA 0.365 54.375 54.000 0.016 0.000 0.881 143 D CB 0.921 41.688 40.800 -0.055 0.000 1.164 143 D HN 0.252 nan 8.370 nan 0.000 0.467 144 I N 1.354 121.975 120.570 0.085 0.000 2.800 144 I HA 0.214 4.384 4.170 0.000 0.000 0.294 144 I C -1.906 174.236 176.117 0.042 0.000 1.538 144 I CA -0.739 60.576 61.300 0.025 0.000 1.010 144 I CB 1.651 39.489 38.000 -0.270 0.000 1.381 144 I HN 0.288 nan 8.210 nan 0.000 0.462 145 N N 5.349 124.051 118.700 0.003 0.000 2.284 145 N HA 0.543 5.283 4.740 0.000 0.000 0.300 145 N C -1.525 173.973 175.510 -0.021 0.000 1.047 145 N CA -0.390 52.675 53.050 0.025 0.000 0.821 145 N CB 3.111 41.607 38.487 0.015 0.000 1.337 145 N HN 0.285 nan 8.380 nan 0.000 0.482 146 V N 1.322 121.236 119.914 -0.000 0.000 2.628 146 V HA 0.507 4.627 4.120 0.000 0.000 0.306 146 V C -0.733 175.319 176.094 -0.069 0.000 1.045 146 V CA -0.549 61.700 62.300 -0.084 0.000 0.905 146 V CB 1.854 33.619 31.823 -0.096 0.000 0.997 146 V HN 0.600 nan 8.190 nan 0.000 0.436 147 K N 5.301 125.600 120.400 -0.170 0.000 2.507 147 K HA 0.391 4.711 4.320 0.000 0.000 0.251 147 K C -1.960 174.527 176.600 -0.188 0.000 0.943 147 K CA -0.574 55.662 56.287 -0.086 0.000 0.794 147 K CB 1.490 33.959 32.500 -0.052 0.000 1.188 147 K HN 0.693 nan 8.250 nan 0.000 0.428 148 W N 3.373 124.668 121.300 -0.007 0.000 2.438 148 W HA 0.417 5.077 4.660 0.000 0.000 0.324 148 W C -0.084 176.415 176.519 -0.034 0.000 1.119 148 W CA -0.460 56.879 57.345 -0.009 0.000 1.221 148 W CB 1.373 30.839 29.460 0.010 0.000 1.253 148 W HN 0.247 nan 8.180 nan 0.000 0.555 149 K N 3.607 124.121 120.400 0.191 0.000 2.378 149 K HA 0.603 4.923 4.320 0.000 0.000 0.252 149 K C -1.085 175.502 176.600 -0.022 0.000 0.931 149 K CA -0.879 55.436 56.287 0.047 0.000 0.794 149 K CB 2.244 34.728 32.500 -0.027 0.000 1.181 149 K HN 0.332 nan 8.250 nan 0.000 0.425 150 I N 2.559 123.033 120.570 -0.160 0.000 2.389 150 I HA 0.116 4.286 4.170 0.000 0.000 0.288 150 I C -0.569 175.320 176.117 -0.379 0.000 0.999 150 I CA -0.481 60.565 61.300 -0.423 0.000 1.129 150 I CB 1.574 39.247 38.000 -0.545 0.000 1.288 150 I HN 0.661 nan 8.210 nan 0.000 0.444 151 D N 5.487 125.663 120.400 -0.373 0.000 2.708 151 D HA -0.199 4.441 4.640 0.000 0.000 0.236 151 D C 1.159 177.373 176.300 -0.144 0.000 1.146 151 D CA 1.695 55.566 54.000 -0.214 0.000 0.662 151 D CB -0.876 39.843 40.800 -0.136 0.000 1.059 151 D HN 1.147 nan 8.370 nan 0.000 0.428 152 G N -1.573 107.145 108.800 -0.136 0.000 2.205 152 G HA2 -0.312 3.648 3.960 0.000 0.000 0.261 152 G HA3 -0.312 3.648 3.960 0.000 0.000 0.261 152 G C 0.404 175.260 174.900 -0.073 0.000 0.980 152 G CA 0.517 45.563 45.100 -0.090 0.000 0.632 152 G HN 0.587 nan 8.290 nan 0.000 0.533 153 S N 0.495 116.143 115.700 -0.087 0.000 2.437 153 S HA 0.508 4.978 4.470 0.000 0.000 0.305 153 S C 0.113 174.685 174.600 -0.047 0.000 1.109 153 S CA -0.471 57.691 58.200 -0.062 0.000 1.099 153 S CB 1.978 65.138 63.200 -0.066 0.000 1.004 153 S HN 0.516 nan 8.310 nan 0.000 0.475 154 E N 1.615 121.805 120.200 -0.017 0.000 2.467 154 E HA 0.041 4.391 4.350 0.000 0.000 0.264 154 E C -0.070 176.544 176.600 0.022 0.000 1.020 154 E CA 0.181 56.591 56.400 0.017 0.000 0.945 154 E CB 0.456 30.169 29.700 0.021 0.000 0.942 154 E HN 0.342 nan 8.360 nan 0.000 0.449 155 R N 2.160 122.703 120.500 0.071 0.000 2.574 155 R HA 0.180 4.520 4.340 0.000 0.000 0.288 155 R C -0.512 175.843 176.300 0.091 0.000 1.004 155 R CA -0.102 56.032 56.100 0.057 0.000 0.895 155 R CB 1.193 31.517 30.300 0.040 0.000 1.191 155 R HN 0.674 nan 8.270 nan 0.000 0.444 156 Q N 1.293 121.123 119.800 0.050 0.000 2.459 156 Q HA 0.318 4.658 4.340 0.000 0.000 0.260 156 Q C -0.307 175.709 176.000 0.027 0.000 0.828 156 Q CA -0.417 55.422 55.803 0.059 0.000 0.987 156 Q CB 0.493 29.264 28.738 0.054 0.000 1.216 156 Q HN 0.480 nan 8.270 nan 0.000 0.558 157 N N 1.014 119.718 118.700 0.007 0.000 2.492 157 N HA 0.169 4.909 4.740 0.000 0.000 0.262 157 N C 0.743 176.228 175.510 -0.041 0.000 1.202 157 N CA 1.468 54.514 53.050 -0.007 0.000 0.926 157 N CB 1.048 39.533 38.487 -0.003 0.000 1.078 157 N HN 0.486 nan 8.380 nan 0.000 0.454 158 G N -0.165 108.608 108.800 -0.045 0.000 2.141 158 G HA2 -0.229 3.731 3.960 0.000 0.000 0.242 158 G HA3 -0.229 3.731 3.960 0.000 0.000 0.242 158 G C -0.322 174.501 174.900 -0.129 0.000 0.982 158 G CA -0.036 45.017 45.100 -0.080 0.000 0.662 158 G HN 0.461 nan 8.290 nan 0.000 0.527 159 V N 1.282 121.139 119.914 -0.095 0.000 2.427 159 V HA 0.727 4.847 4.120 0.000 0.000 0.286 159 V C 0.467 176.544 176.094 -0.028 0.000 1.034 159 V CA -0.550 61.692 62.300 -0.097 0.000 0.893 159 V CB 1.706 33.524 31.823 -0.008 0.000 0.982 159 V HN 0.302 nan 8.190 nan 0.000 0.452 160 L N 5.187 126.385 121.223 -0.042 0.000 2.376 160 L HA 0.603 4.943 4.340 0.000 0.000 0.275 160 L C -0.563 176.265 176.870 -0.071 0.000 0.987 160 L CA -0.521 54.301 54.840 -0.031 0.000 0.828 160 L CB 2.006 44.041 42.059 -0.040 0.000 1.249 160 L HN 0.548 nan 8.230 nan 0.000 0.409 161 N N 1.315 119.935 118.700 -0.134 0.000 2.370 161 N HA 0.563 5.303 4.740 0.000 0.000 0.303 161 N C -1.085 174.061 175.510 -0.606 0.000 1.103 161 N CA -0.393 52.396 53.050 -0.435 0.000 0.848 161 N CB 2.360 40.475 38.487 -0.620 0.000 1.235 161 N HN 0.439 nan 8.380 nan 0.000 0.496 162 S N 0.719 115.979 115.700 -0.732 0.000 2.548 162 S HA 0.635 5.105 4.470 0.000 0.000 0.276 162 S C -1.796 172.555 174.600 -0.415 0.000 1.129 162 S CA -0.721 57.241 58.200 -0.395 0.000 0.931 162 S CB 0.723 63.867 63.200 -0.093 0.000 1.068 162 S HN 0.400 nan 8.310 nan 0.000 0.480 163 W N 2.865 124.243 121.300 0.130 0.000 2.736 163 W HA 0.380 5.040 4.660 0.000 0.000 0.335 163 W C 0.348 176.943 176.519 0.127 0.000 1.059 163 W CA -0.767 56.667 57.345 0.148 0.000 1.226 163 W CB 1.659 31.201 29.460 0.137 0.000 1.416 163 W HN 0.768 nan 8.180 nan 0.000 0.505 164 T N -1.201 113.547 114.554 0.323 0.000 2.902 164 T HA 0.257 4.607 4.350 0.000 0.000 0.280 164 T C -0.126 174.719 174.700 0.242 0.000 0.992 164 T CA -0.562 61.666 62.100 0.213 0.000 1.015 164 T CB 1.569 70.508 68.868 0.119 0.000 1.044 164 T HN 0.117 nan 8.240 nan 0.000 0.520 165 D N 0.872 121.369 120.400 0.161 0.000 2.344 165 D HA 0.165 4.805 4.640 0.000 0.000 0.244 165 D C 0.362 176.694 176.300 0.053 0.000 1.134 165 D CA -0.254 53.839 54.000 0.155 0.000 0.930 165 D CB 0.479 41.335 40.800 0.095 0.000 1.175 165 D HN 0.703 nan 8.370 nan 0.000 0.437 166 Q N 0.990 120.778 119.800 -0.021 0.000 2.368 166 Q HA -0.104 4.236 4.340 0.000 0.000 0.331 166 Q C -0.308 175.543 176.000 -0.249 0.000 1.086 166 Q CA 0.401 55.954 55.803 -0.417 0.000 1.031 166 Q CB 0.476 28.966 28.738 -0.413 0.000 1.125 166 Q HN 0.308 nan 8.270 nan 0.000 0.389 167 D N 1.954 122.182 120.400 -0.286 0.000 2.348 167 D HA -0.015 4.625 4.640 0.000 0.000 0.253 167 D C 0.856 177.057 176.300 -0.165 0.000 1.161 167 D CA 0.483 54.377 54.000 -0.177 0.000 0.876 167 D CB 1.171 41.872 40.800 -0.164 0.000 1.160 167 D HN 0.703 nan 8.370 nan 0.000 0.459 168 S N 4.280 119.911 115.700 -0.115 0.000 2.380 168 S HA -0.225 4.245 4.470 0.000 0.000 0.229 168 S C 1.264 175.795 174.600 -0.114 0.000 1.043 168 S CA 1.116 59.254 58.200 -0.103 0.000 1.038 168 S CB -0.051 63.109 63.200 -0.067 0.000 0.872 168 S HN 0.613 nan 8.310 nan 0.000 0.456 169 K N 0.561 120.897 120.400 -0.106 0.000 2.387 169 K HA 0.135 4.455 4.320 0.000 0.000 0.203 169 K C 0.102 176.637 176.600 -0.108 0.000 1.030 169 K CA 0.660 56.889 56.287 -0.097 0.000 1.099 169 K CB 0.600 33.057 32.500 -0.070 0.000 0.863 169 K HN 0.640 nan 8.250 nan 0.000 0.529 170 D N -1.659 118.660 120.400 -0.133 0.000 2.516 170 D HA 0.022 4.662 4.640 0.000 0.000 0.241 170 D C 0.071 176.255 176.300 -0.194 0.000 1.246 170 D CA -0.048 53.869 54.000 -0.139 0.000 0.808 170 D CB 0.341 41.076 40.800 -0.109 0.000 1.147 170 D HN -0.159 nan 8.370 nan 0.000 0.527 171 S N -0.212 115.344 115.700 -0.240 0.000 3.445 171 S HA -0.182 4.288 4.470 0.000 0.000 0.319 171 S C 0.639 175.007 174.600 -0.387 0.000 1.209 171 S CA 1.226 59.229 58.200 -0.329 0.000 0.934 171 S CB -2.486 60.514 63.200 -0.333 0.000 0.999 171 S HN 0.869 nan 8.310 nan 0.000 0.582 172 T N -1.391 112.963 114.554 -0.332 0.000 2.897 172 T HA 0.739 5.089 4.350 0.000 0.000 0.278 172 T C -0.245 174.127 174.700 -0.547 0.000 0.981 172 T CA -0.590 61.328 62.100 -0.304 0.000 0.973 172 T CB 0.932 69.705 68.868 -0.159 0.000 1.092 172 T HN 0.192 nan 8.240 nan 0.000 0.543 173 Y N -0.954 119.103 120.300 -0.405 0.000 2.562 173 Y HA 0.668 5.218 4.550 0.000 0.000 0.343 173 Y C 0.474 175.922 175.900 -0.755 0.000 1.025 173 Y CA -0.863 56.917 58.100 -0.534 0.000 1.082 173 Y CB 2.684 40.777 38.460 -0.611 0.000 1.264 173 Y HN 0.796 nan 8.280 nan 0.000 0.478 174 S N 2.002 117.633 115.700 -0.114 0.000 2.661 174 S HA 0.755 5.225 4.470 0.000 0.000 0.285 174 S C -1.403 173.413 174.600 0.359 0.000 1.138 174 S CA -0.943 57.337 58.200 0.134 0.000 0.855 174 S CB 2.252 65.516 63.200 0.106 0.000 1.136 174 S HN 0.654 nan 8.310 nan 0.000 0.484 175 M N 1.485 121.320 119.600 0.392 0.000 2.465 175 M HA 0.621 5.101 4.480 0.000 0.000 0.284 175 M C -1.835 174.545 176.300 0.133 0.000 1.212 175 M CA -0.278 55.126 55.300 0.173 0.000 0.910 175 M CB 2.101 34.812 32.600 0.185 0.000 1.725 175 M HN 0.615 nan 8.290 nan 0.000 0.477 176 S N 1.997 117.680 115.700 -0.029 0.000 2.532 176 S HA 0.706 5.176 4.470 0.000 0.000 0.299 176 S C -1.540 172.991 174.600 -0.114 0.000 1.105 176 S CA -0.430 57.785 58.200 0.024 0.000 1.018 176 S CB 1.810 65.092 63.200 0.136 0.000 1.021 176 S HN 0.736 nan 8.310 nan 0.000 0.483 177 S N 3.147 118.826 115.700 -0.035 0.000 2.519 177 S HA 0.718 5.188 4.470 0.000 0.000 0.309 177 S C -1.006 173.716 174.600 0.203 0.000 1.100 177 S CA -0.354 57.907 58.200 0.102 0.000 1.059 177 S CB 1.208 64.552 63.200 0.241 0.000 1.008 177 S HN 0.760 nan 8.310 nan 0.000 0.478 178 T N 4.875 119.462 114.554 0.056 0.000 2.812 178 T HA 0.475 4.825 4.350 0.000 0.000 0.282 178 T C -1.118 173.402 174.700 -0.299 0.000 0.990 178 T CA -0.426 61.620 62.100 -0.089 0.000 0.960 178 T CB 1.175 69.977 68.868 -0.111 0.000 0.948 178 T HN 0.515 nan 8.240 nan 0.000 0.438 179 L N 3.871 124.731 121.223 -0.606 0.000 2.280 179 L HA 0.611 4.951 4.340 0.000 0.000 0.287 179 L C -0.374 176.257 176.870 -0.399 0.000 1.023 179 L CA 0.144 54.558 54.840 -0.710 0.000 0.819 179 L CB 1.066 42.340 42.059 -1.308 0.000 1.212 179 L HN 0.583 nan 8.230 nan 0.000 0.420 180 T N 6.600 120.999 114.554 -0.258 0.000 2.779 180 T HA 0.683 5.033 4.350 0.000 0.000 0.280 180 T C -0.309 174.321 174.700 -0.116 0.000 0.987 180 T CA -0.281 61.715 62.100 -0.174 0.000 0.966 180 T CB 0.802 69.592 68.868 -0.130 0.000 0.933 180 T HN 0.457 nan 8.240 nan 0.000 0.442 181 L N 1.954 123.124 121.223 -0.089 0.000 2.309 181 L HA 0.638 4.979 4.340 0.000 0.000 0.261 181 L C 0.880 177.744 176.870 -0.010 0.000 1.021 181 L CA -1.376 53.457 54.840 -0.012 0.000 0.823 181 L CB 1.931 44.037 42.059 0.079 0.000 1.366 181 L HN 0.637 nan 8.230 nan 0.000 0.423 182 T N -2.894 111.677 114.554 0.027 0.000 2.900 182 T HA 0.076 4.426 4.350 0.000 0.000 0.307 182 T C 0.898 175.636 174.700 0.063 0.000 1.065 182 T CA -0.367 61.750 62.100 0.027 0.000 1.105 182 T CB 1.124 70.013 68.868 0.034 0.000 0.979 182 T HN 0.765 nan 8.240 nan 0.000 0.544 183 K N 1.091 121.516 120.400 0.041 0.000 2.074 183 K HA -0.264 4.056 4.320 0.000 0.000 0.209 183 K C 1.800 178.486 176.600 0.144 0.000 1.048 183 K CA 2.316 58.655 56.287 0.086 0.000 0.926 183 K CB -0.528 31.999 32.500 0.045 0.000 0.713 183 K HN 0.855 nan 8.250 nan 0.000 0.444 184 D N 0.269 120.722 120.400 0.089 0.000 2.123 184 D HA -0.227 4.413 4.640 0.000 0.000 0.196 184 D C 1.921 178.273 176.300 0.087 0.000 0.992 184 D CA 1.676 55.720 54.000 0.072 0.000 0.833 184 D CB 0.018 40.844 40.800 0.043 0.000 0.954 184 D HN 0.447 nan 8.370 nan 0.000 0.455 185 E N -1.718 118.551 120.200 0.115 0.000 2.158 185 E HA -0.190 4.160 4.350 0.000 0.000 0.191 185 E C 1.805 178.552 176.600 0.245 0.000 0.982 185 E CA 0.289 56.775 56.400 0.143 0.000 0.823 185 E CB -0.285 29.503 29.700 0.148 0.000 0.766 185 E HN 0.500 nan 8.360 nan 0.000 0.468 186 Y N 1.746 122.130 120.300 0.140 0.000 2.256 186 Y HA -0.152 4.398 4.550 0.000 0.000 0.288 186 Y C 1.454 177.493 175.900 0.232 0.000 1.155 186 Y CA 1.842 60.066 58.100 0.208 0.000 1.203 186 Y CB 0.119 38.616 38.460 0.062 0.000 0.980 186 Y HN 0.059 nan 8.280 nan 0.000 0.530 187 E N -0.423 119.818 120.200 0.068 0.000 2.435 187 E HA -0.036 4.314 4.350 0.000 0.000 0.195 187 E C 1.812 178.344 176.600 -0.114 0.000 1.029 187 E CA 0.056 56.421 56.400 -0.058 0.000 0.865 187 E CB 0.026 29.743 29.700 0.028 0.000 0.833 187 E HN 0.482 nan 8.360 nan 0.000 0.510 188 R N 0.046 120.437 120.500 -0.181 0.000 2.316 188 R HA 0.025 4.365 4.340 0.000 0.000 0.202 188 R C 0.050 175.960 176.300 -0.650 0.000 1.029 188 R CA 0.629 56.471 56.100 -0.430 0.000 1.018 188 R CB 0.007 29.953 30.300 -0.591 0.000 0.888 188 R HN 0.238 nan 8.270 nan 0.000 0.471 189 H N -2.810 116.209 119.070 -0.085 0.000 2.949 189 H HA 0.259 4.815 4.556 0.000 0.000 0.356 189 H C 0.200 175.424 175.328 -0.172 0.000 1.212 189 H CA -0.873 55.078 56.048 -0.162 0.000 1.136 189 H CB 1.486 31.085 29.762 -0.271 0.000 1.869 189 H HN -0.194 nan 8.280 nan 0.000 0.556 190 N N -0.264 118.387 118.700 -0.082 0.000 2.612 190 N HA 0.026 4.766 4.740 0.000 0.000 0.224 190 N C -0.112 175.304 175.510 -0.156 0.000 1.051 190 N CA 0.326 53.332 53.050 -0.073 0.000 0.889 190 N CB 0.704 39.161 38.487 -0.049 0.000 1.449 190 N HN 0.329 nan 8.380 nan 0.000 0.442 191 S N -0.004 115.511 115.700 -0.309 0.000 2.499 191 S HA 0.429 4.899 4.470 0.000 0.000 0.279 191 S C -1.550 172.643 174.600 -0.678 0.000 1.219 191 S CA -0.354 57.633 58.200 -0.355 0.000 1.062 191 S CB 0.190 63.248 63.200 -0.237 0.000 0.978 191 S HN 0.190 nan 8.310 nan 0.000 0.489 192 Y N 1.931 121.958 120.300 -0.455 0.000 2.346 192 Y HA 0.434 4.984 4.550 0.000 0.000 0.332 192 Y C 0.344 176.108 175.900 -0.226 0.000 0.985 192 Y CA -0.655 57.232 58.100 -0.355 0.000 1.112 192 Y CB 2.322 40.460 38.460 -0.537 0.000 1.170 192 Y HN 0.469 nan 8.280 nan 0.000 0.447 193 T N 2.558 117.162 114.554 0.082 0.000 2.912 193 T HA 0.525 4.875 4.350 0.000 0.000 0.299 193 T C -1.192 173.415 174.700 -0.155 0.000 1.052 193 T CA -0.729 61.355 62.100 -0.027 0.000 0.996 193 T CB 0.971 69.795 68.868 -0.073 0.000 1.070 193 T HN 0.757 nan 8.240 nan 0.000 0.465 194 c N 1.881 120.256 118.600 -0.375 0.000 2.441 194 c HA 0.817 5.387 4.570 0.000 0.000 0.318 194 c C -0.612 173.242 174.090 -0.393 0.000 1.222 194 c CA -0.764 55.144 56.329 -0.701 0.000 1.474 194 c CB 0.499 42.249 42.510 -1.267 0.000 2.125 194 c HN 0.933 nan 8.230 nan 0.000 0.479 195 E N 2.235 122.237 120.200 -0.330 0.000 2.176 195 E HA 0.609 4.959 4.350 0.000 0.000 0.267 195 E C -0.496 175.993 176.600 -0.185 0.000 0.893 195 E CA -0.350 55.930 56.400 -0.200 0.000 0.761 195 E CB 2.139 31.757 29.700 -0.136 0.000 1.133 195 E HN 0.970 nan 8.360 nan 0.000 0.409 196 A N 2.774 125.502 122.820 -0.152 0.000 2.276 196 A HA 0.464 4.784 4.320 0.000 0.000 0.316 196 A C -0.276 177.256 177.584 -0.087 0.000 1.229 196 A CA -0.518 51.435 52.037 -0.140 0.000 0.851 196 A CB 0.806 19.707 19.000 -0.165 0.000 1.165 196 A HN 0.483 nan 8.150 nan 0.000 0.513 197 T N 3.434 117.949 114.554 -0.065 0.000 2.756 197 T HA 0.438 4.788 4.350 0.000 0.000 0.290 197 T C -0.472 174.242 174.700 0.023 0.000 0.985 197 T CA -0.009 62.078 62.100 -0.023 0.000 0.955 197 T CB 0.046 68.898 68.868 -0.026 0.000 0.930 197 T HN 0.724 nan 8.240 nan 0.000 0.451 198 H N 1.953 120.967 119.070 -0.092 0.000 2.865 198 H HA 0.289 4.845 4.556 0.000 0.000 0.372 198 H C 0.953 176.256 175.328 -0.042 0.000 1.173 198 H CA -0.876 55.120 56.048 -0.087 0.000 1.147 198 H CB 1.872 31.571 29.762 -0.105 0.000 1.805 198 H HN 0.608 nan 8.280 nan 0.000 0.553 199 K N 0.152 120.213 120.400 -0.564 0.000 2.280 199 K HA -0.098 4.222 4.320 0.000 0.000 0.202 199 K C 1.239 177.729 176.600 -0.183 0.000 1.047 199 K CA 1.959 58.045 56.287 -0.335 0.000 0.942 199 K CB -0.093 32.189 32.500 -0.364 0.000 0.739 199 K HN 0.507 nan 8.250 nan 0.000 0.457 200 T N -2.296 112.190 114.554 -0.114 0.000 2.995 200 T HA -0.034 4.316 4.350 0.000 0.000 0.269 200 T C 0.919 175.652 174.700 0.054 0.000 1.091 200 T CA 0.511 62.653 62.100 0.070 0.000 1.128 200 T CB 0.041 69.064 68.868 0.257 0.000 0.891 200 T HN 0.166 nan 8.240 nan 0.000 0.492 201 S N 0.394 116.118 115.700 0.041 0.000 2.548 201 S HA 0.459 4.929 4.470 0.000 0.000 0.276 201 S C 1.036 175.638 174.600 0.004 0.000 1.129 201 S CA -0.174 58.041 58.200 0.025 0.000 0.931 201 S CB 1.798 65.019 63.200 0.034 0.000 1.068 201 S HN 0.402 nan 8.310 nan 0.000 0.480 202 T N 0.593 115.146 114.554 -0.002 0.000 3.035 202 T HA 0.091 4.441 4.350 0.000 0.000 0.268 202 T C 0.799 175.493 174.700 -0.009 0.000 1.109 202 T CA 0.817 62.912 62.100 -0.009 0.000 1.119 202 T CB -0.448 68.415 68.868 -0.008 0.000 0.900 202 T HN 0.701 nan 8.240 nan 0.000 0.503 203 S N 1.708 117.405 115.700 -0.006 0.000 2.475 203 S HA 0.658 5.128 4.470 0.000 0.000 0.298 203 S C -3.119 171.474 174.600 -0.013 0.000 1.119 203 S CA -1.799 56.395 58.200 -0.011 0.000 1.085 203 S CB 1.361 64.555 63.200 -0.009 0.000 1.028 203 S HN 0.052 nan 8.310 nan 0.000 0.489 204 P HA 0.244 nan 4.420 nan 0.000 0.268 204 P C -0.621 176.656 177.300 -0.037 0.000 1.205 204 P CA -0.260 62.819 63.100 -0.035 0.000 0.771 204 P CB 0.240 31.911 31.700 -0.048 0.000 0.858 205 I N 2.422 122.965 120.570 -0.044 0.000 2.416 205 I HA 0.140 4.310 4.170 0.000 0.000 0.288 205 I C 0.021 176.095 176.117 -0.071 0.000 1.051 205 I CA -0.290 60.981 61.300 -0.047 0.000 1.375 205 I CB 0.665 38.638 38.000 -0.045 0.000 1.407 205 I HN -0.007 nan 8.210 nan 0.000 0.516 206 V N 7.182 127.059 119.914 -0.062 0.000 2.495 206 V HA 0.495 4.615 4.120 0.000 0.000 0.298 206 V C -0.150 175.904 176.094 -0.067 0.000 1.031 206 V CA -0.810 61.444 62.300 -0.077 0.000 0.871 206 V CB 1.881 33.667 31.823 -0.061 0.000 0.988 206 V HN 0.554 nan 8.190 nan 0.000 0.432 207 K N 2.557 122.906 120.400 -0.085 0.000 2.443 207 K HA 0.777 5.098 4.320 0.000 0.000 0.252 207 K C -0.936 175.648 176.600 -0.026 0.000 0.933 207 K CA -0.399 55.857 56.287 -0.052 0.000 0.792 207 K CB 2.343 34.805 32.500 -0.062 0.000 1.185 207 K HN 0.711 nan 8.250 nan 0.000 0.425 208 S N 1.254 116.968 115.700 0.024 0.000 2.697 208 S HA 0.838 5.308 4.470 0.000 0.000 0.289 208 S C -1.291 173.418 174.600 0.180 0.000 1.149 208 S CA -0.799 57.426 58.200 0.041 0.000 0.850 208 S CB 1.327 64.514 63.200 -0.021 0.000 1.151 208 S HN 0.530 nan 8.310 nan 0.000 0.491 209 F N -0.725 119.281 119.950 0.093 0.000 2.725 209 F HA 0.626 5.153 4.527 0.000 0.000 0.309 209 F C -1.921 173.964 175.800 0.141 0.000 1.132 209 F CA -0.978 57.079 58.000 0.096 0.000 0.957 209 F CB 0.772 39.828 39.000 0.094 0.000 1.286 209 F HN 0.353 nan 8.300 nan 0.000 0.440 210 N N 2.346 121.241 118.700 0.325 0.000 2.400 210 N HA 0.358 5.098 4.740 0.000 0.000 0.288 210 N C -0.810 174.933 175.510 0.388 0.000 1.024 210 N CA -0.732 52.443 53.050 0.208 0.000 0.894 210 N CB 2.393 40.944 38.487 0.108 0.000 1.173 210 N HN 0.800 nan 8.380 nan 0.000 0.487 211 R N 1.531 122.228 120.500 0.328 0.000 2.784 211 R HA -0.043 4.297 4.340 0.000 0.000 0.266 211 R C 0.419 176.820 176.300 0.169 0.000 1.044 211 R CA 0.304 56.582 56.100 0.297 0.000 1.151 211 R CB 0.321 30.680 30.300 0.098 0.000 1.037 211 R HN 0.600 nan 8.270 nan 0.000 0.478 212 N N 0.181 118.966 118.700 0.143 0.000 3.788 212 N HA -0.342 4.398 4.740 0.000 0.000 0.214 212 N C -0.520 175.047 175.510 0.095 0.000 0.294 212 N CA 2.061 55.168 53.050 0.096 0.000 2.466 212 N CB -1.268 37.257 38.487 0.063 0.000 1.407 212 N HN 0.830 nan 8.380 nan 0.000 0.362 213 E N 1.594 121.848 120.200 0.090 0.000 2.598 213 E HA 0.151 4.501 4.350 0.000 0.000 0.273 213 E C -0.019 176.641 176.600 0.101 0.000 1.029 213 E CA 1.031 57.482 56.400 0.084 0.000 0.985 213 E CB 0.309 30.057 29.700 0.080 0.000 0.988 213 E HN 0.546 nan 8.360 nan 0.000 0.460 214 C N 0.000 119.345 119.300 0.075 0.000 2.653 214 C HA 0.000 4.460 4.460 0.000 0.000 0.325 214 C CA 0.000 59.058 59.018 0.067 0.000 1.963 214 C CB 0.000 27.772 27.740 0.053 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568