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 1s8a_1_B DATA FIRST_RESID 1 DATA SEQUENCE MELTTRTLPA RKHIALVAHD HCKQMLMSWV ERHQPLLEQH VLYATGTTGN DATA SEQUENCE LISRATGMNV NAMLSGPMGG DQQVGALISE GKIDVLIFFW DPLNAVPQDP DATA SEQUENCE DVKALLRLAT VWNIPVATNV ATADFIIQSP HFNDAVDILI PDYQRYLADR DATA SEQUENCE LK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.312 55.300 0.019 0.000 0.988 1 M CB 0.000 32.610 32.600 0.017 0.000 1.302 2 E N 3.827 124.041 120.200 0.023 0.000 2.413 2 E HA 0.424 4.773 4.350 -0.000 0.000 0.263 2 E C -1.152 175.456 176.600 0.013 0.000 1.015 2 E CA 0.235 56.647 56.400 0.019 0.000 0.916 2 E CB 0.595 30.312 29.700 0.028 0.000 0.947 2 E HN 0.571 nan 8.360 nan 0.000 0.440 3 L N 1.395 122.624 121.223 0.011 0.000 2.381 3 L HA 0.461 4.801 4.340 -0.000 0.000 0.268 3 L C 0.472 177.358 176.870 0.026 0.000 0.997 3 L CA -0.568 54.278 54.840 0.010 0.000 0.818 3 L CB 2.207 44.265 42.059 -0.001 0.000 1.310 3 L HN 0.458 nan 8.230 nan 0.000 0.416 4 T N -0.319 114.259 114.554 0.041 0.000 2.633 4 T HA 0.727 5.077 4.350 -0.000 0.000 0.262 4 T C -0.634 174.097 174.700 0.052 0.000 0.920 4 T CA 0.007 62.137 62.100 0.050 0.000 1.062 4 T CB 1.951 70.861 68.868 0.069 0.000 1.390 4 T HN 0.789 nan 8.240 nan 0.000 0.549 5 T N -0.441 114.146 114.554 0.054 0.000 2.906 5 T HA 0.774 5.124 4.350 -0.000 0.000 0.295 5 T C -0.924 173.810 174.700 0.055 0.000 1.075 5 T CA -0.930 61.200 62.100 0.050 0.000 1.005 5 T CB 1.915 70.802 68.868 0.032 0.000 1.136 5 T HN 0.762 nan 8.240 nan 0.000 0.498 6 R N 0.119 120.650 120.500 0.051 0.000 2.698 6 R HA 0.608 4.948 4.340 -0.000 0.000 0.275 6 R C -1.408 174.909 176.300 0.027 0.000 1.001 6 R CA -0.545 55.581 56.100 0.043 0.000 0.896 6 R CB 2.231 32.566 30.300 0.058 0.000 1.218 6 R HN 0.799 nan 8.270 nan 0.000 0.462 7 T N 4.501 119.065 114.554 0.017 0.000 2.758 7 T HA 0.331 4.681 4.350 -0.000 0.000 0.285 7 T C -0.571 174.133 174.700 0.008 0.000 0.981 7 T CA -0.523 61.581 62.100 0.007 0.000 0.965 7 T CB 0.684 69.553 68.868 0.002 0.000 0.927 7 T HN 0.240 nan 8.240 nan 0.000 0.448 8 L N 7.472 128.696 121.223 0.002 0.000 2.361 8 L HA 0.292 4.631 4.340 -0.000 0.000 0.278 8 L C -1.618 175.244 176.870 -0.014 0.000 1.113 8 L CA -1.675 53.164 54.840 -0.002 0.000 0.849 8 L CB -0.132 41.918 42.059 -0.015 0.000 1.155 8 L HN 0.381 nan 8.230 nan 0.000 0.452 9 P HA 0.023 nan 4.420 nan 0.000 0.270 9 P C 0.135 177.409 177.300 -0.044 0.000 1.223 9 P CA -0.242 62.847 63.100 -0.017 0.000 0.785 9 P CB 0.891 32.589 31.700 -0.003 0.000 0.923 10 A N 3.589 126.388 122.820 -0.036 0.000 1.883 10 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 10 A C 1.346 178.911 177.584 -0.031 0.000 1.186 10 A CA 1.280 53.299 52.037 -0.030 0.000 0.624 10 A CB -0.726 18.258 19.000 -0.027 0.000 0.822 10 A HN 0.526 nan 8.150 nan 0.000 0.444 11 R N 1.237 121.693 120.500 -0.072 0.000 2.308 11 R HA 0.185 4.525 4.340 -0.000 0.000 0.325 11 R C -0.666 175.586 176.300 -0.079 0.000 1.161 11 R CA -0.424 55.627 56.100 -0.083 0.000 1.022 11 R CB 0.565 30.767 30.300 -0.164 0.000 1.091 11 R HN 0.254 nan 8.270 nan 0.000 0.497 12 K N 2.365 122.826 120.400 0.102 0.000 2.355 12 K HA 0.074 4.394 4.320 -0.000 0.000 0.270 12 K C 0.150 176.652 176.600 -0.162 0.000 1.003 12 K CA -0.003 56.189 56.287 -0.159 0.000 0.957 12 K CB 0.691 32.940 32.500 -0.417 0.000 0.939 12 K HN 0.460 nan 8.250 nan 0.000 0.482 13 H N 2.757 121.863 119.070 0.061 0.000 2.741 13 H HA 0.289 4.845 4.556 -0.000 0.000 0.282 13 H C 0.035 175.416 175.328 0.089 0.000 1.122 13 H CA -0.349 55.786 56.048 0.144 0.000 1.293 13 H CB 0.116 29.885 29.762 0.011 0.000 1.415 13 H HN 0.301 nan 8.280 nan 0.000 0.472 14 I N 2.343 123.071 120.570 0.265 0.000 2.336 14 I HA 0.356 4.526 4.170 -0.000 0.000 0.292 14 I C 0.462 176.714 176.117 0.226 0.000 0.991 14 I CA -0.790 60.630 61.300 0.199 0.000 1.227 14 I CB 1.513 39.637 38.000 0.206 0.000 1.366 14 I HN 0.445 nan 8.210 nan 0.000 0.466 15 A N 7.934 130.823 122.820 0.115 0.000 2.292 15 A HA 0.801 5.121 4.320 -0.000 0.000 0.319 15 A C -0.656 176.951 177.584 0.038 0.000 1.206 15 A CA -0.446 51.638 52.037 0.079 0.000 0.835 15 A CB 0.512 19.498 19.000 -0.023 0.000 1.164 15 A HN 0.715 nan 8.150 nan 0.000 0.505 16 L N 3.357 124.602 121.223 0.036 0.000 2.319 16 L HA 0.612 4.951 4.340 -0.000 0.000 0.281 16 L C -0.969 175.875 176.870 -0.043 0.000 1.005 16 L CA -0.660 54.170 54.840 -0.017 0.000 0.828 16 L CB 1.709 43.789 42.059 0.034 0.000 1.227 16 L HN 0.427 nan 8.230 nan 0.000 0.415 17 V N 1.988 121.858 119.914 -0.074 0.000 2.760 17 V HA 0.901 5.021 4.120 -0.000 0.000 0.309 17 V C -0.419 175.775 176.094 0.166 0.000 1.077 17 V CA -0.570 61.705 62.300 -0.042 0.000 0.910 17 V CB 1.876 33.472 31.823 -0.379 0.000 1.008 17 V HN 0.815 nan 8.190 nan 0.000 0.424 18 A N 2.227 125.180 122.820 0.222 0.000 2.488 18 A HA 0.722 5.042 4.320 -0.000 0.000 0.298 18 A C -0.844 176.969 177.584 0.383 0.000 1.044 18 A CA -0.584 51.637 52.037 0.308 0.000 0.693 18 A CB 0.915 20.041 19.000 0.209 0.000 1.272 18 A HN 0.962 nan 8.150 nan 0.000 0.402 19 H N 0.835 120.104 119.070 0.332 0.000 2.679 19 H HA 0.035 4.591 4.556 -0.000 0.000 0.369 19 H C 0.342 175.796 175.328 0.210 0.000 1.178 19 H CA -0.440 55.769 56.048 0.269 0.000 1.419 19 H CB 0.966 30.884 29.762 0.260 0.000 1.458 19 H HN 0.780 nan 8.280 nan 0.000 0.605 20 D N 1.071 121.649 120.400 0.296 0.000 2.154 20 D HA -0.192 4.448 4.640 -0.000 0.000 0.190 20 D C 1.692 178.063 176.300 0.119 0.000 1.003 20 D CA 1.749 55.849 54.000 0.167 0.000 0.849 20 D CB -0.383 40.475 40.800 0.097 0.000 0.942 20 D HN 0.606 nan 8.370 nan 0.000 0.446 21 H N -1.277 117.863 119.070 0.116 0.000 2.545 21 H HA 0.054 4.610 4.556 -0.000 0.000 0.282 21 H C 1.670 177.045 175.328 0.078 0.000 1.020 21 H CA 0.571 56.667 56.048 0.079 0.000 1.243 21 H CB -0.063 29.731 29.762 0.054 0.000 1.377 21 H HN 0.205 nan 8.280 nan 0.000 0.581 22 C N -0.563 118.868 119.300 0.218 0.000 3.038 22 C HA 0.143 4.603 4.460 -0.000 0.000 0.279 22 C C 2.103 177.223 174.990 0.216 0.000 1.276 22 C CA -0.610 58.519 59.018 0.185 0.000 1.697 22 C CB -0.059 27.798 27.740 0.195 0.000 2.032 22 C HN 0.498 nan 8.230 nan 0.000 0.636 23 K N 1.452 121.958 120.400 0.177 0.000 2.063 23 K HA -0.212 4.108 4.320 -0.000 0.000 0.208 23 K C 2.595 179.279 176.600 0.141 0.000 1.048 23 K CA 2.134 58.513 56.287 0.153 0.000 0.928 23 K CB -0.203 32.364 32.500 0.111 0.000 0.713 23 K HN 0.620 nan 8.250 nan 0.000 0.442 24 Q N 0.608 120.475 119.800 0.111 0.000 2.167 24 Q HA -0.098 4.242 4.340 -0.000 0.000 0.202 24 Q C 1.865 177.949 176.000 0.141 0.000 0.970 24 Q CA 1.805 57.669 55.803 0.100 0.000 0.855 24 Q CB -0.521 28.255 28.738 0.064 0.000 0.911 24 Q HN 0.255 nan 8.270 nan 0.000 0.438 25 M N -0.105 119.595 119.600 0.166 0.000 2.132 25 M HA 0.054 4.534 4.480 -0.000 0.000 0.263 25 M C 2.014 178.538 176.300 0.373 0.000 1.065 25 M CA 1.405 56.829 55.300 0.207 0.000 1.122 25 M CB -0.307 32.368 32.600 0.126 0.000 1.365 25 M HN 0.472 nan 8.290 nan 0.000 0.411 26 L N -0.494 120.968 121.223 0.399 0.000 2.072 26 L HA -0.114 4.226 4.340 -0.000 0.000 0.205 26 L C 2.055 179.111 176.870 0.311 0.000 1.079 26 L CA 1.590 56.632 54.840 0.336 0.000 0.752 26 L CB -0.583 41.541 42.059 0.107 0.000 0.906 26 L HN 0.255 nan 8.230 nan 0.000 0.436 27 M N -0.835 118.895 119.600 0.218 0.000 2.073 27 M HA -0.228 4.252 4.480 -0.000 0.000 0.258 27 M C 2.640 179.044 176.300 0.173 0.000 1.070 27 M CA 2.094 57.494 55.300 0.166 0.000 1.103 27 M CB -1.782 30.886 32.600 0.114 0.000 1.321 27 M HN 0.504 nan 8.290 nan 0.000 0.405 28 S N -0.793 115.014 115.700 0.177 0.000 2.383 28 S HA -0.222 4.248 4.470 -0.000 0.000 0.229 28 S C 1.771 176.480 174.600 0.180 0.000 1.030 28 S CA 1.566 59.852 58.200 0.143 0.000 1.002 28 S CB -0.491 62.790 63.200 0.135 0.000 0.829 28 S HN 0.589 nan 8.310 nan 0.000 0.467 29 W N 1.464 122.833 121.300 0.115 0.000 2.381 29 W HA -0.040 4.620 4.660 -0.000 0.000 0.301 29 W C 2.032 178.645 176.519 0.156 0.000 1.205 29 W CA 1.321 58.763 57.345 0.162 0.000 1.285 29 W CB -0.524 29.107 29.460 0.284 0.000 1.133 29 W HN 0.116 nan 8.180 nan 0.000 0.521 30 V N 0.969 121.044 119.914 0.269 0.000 2.358 30 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 30 V C 2.104 178.162 176.094 -0.060 0.000 1.047 30 V CA 2.371 64.718 62.300 0.079 0.000 1.035 30 V CB -0.813 31.116 31.823 0.176 0.000 0.658 30 V HN 0.191 nan 8.190 nan 0.000 0.452 31 E N 0.023 120.205 120.200 -0.030 0.000 2.106 31 E HA -0.253 4.097 4.350 -0.000 0.000 0.192 31 E C 2.371 178.878 176.600 -0.155 0.000 0.984 31 E CA 1.171 57.533 56.400 -0.064 0.000 0.806 31 E CB -0.223 29.460 29.700 -0.028 0.000 0.750 31 E HN 0.478 nan 8.360 nan 0.000 0.458 32 R N 0.610 120.954 120.500 -0.261 0.000 2.120 32 R HA -0.133 4.207 4.340 -0.000 0.000 0.234 32 R C 0.846 176.797 176.300 -0.582 0.000 1.123 32 R CA 1.423 57.259 56.100 -0.439 0.000 0.975 32 R CB -0.012 29.934 30.300 -0.590 0.000 0.866 32 R HN 0.274 nan 8.270 nan 0.000 0.446 33 H N -0.988 117.866 119.070 -0.360 0.000 2.528 33 H HA 0.127 4.683 4.556 -0.000 0.000 0.282 33 H C 1.192 176.383 175.328 -0.228 0.000 1.097 33 H CA -0.192 55.636 56.048 -0.367 0.000 1.121 33 H CB 0.696 30.059 29.762 -0.664 0.000 1.590 33 H HN 0.294 nan 8.280 nan 0.000 0.553 34 Q N 1.544 121.293 119.800 -0.084 0.000 2.077 34 Q HA -0.128 4.212 4.340 -0.000 0.000 0.206 34 Q C -0.776 175.220 176.000 -0.007 0.000 0.989 34 Q CA 1.892 57.675 55.803 -0.034 0.000 0.853 34 Q CB -0.413 28.304 28.738 -0.036 0.000 0.907 34 Q HN 0.341 nan 8.270 nan 0.000 0.418 35 P HA -0.172 nan 4.420 nan 0.000 0.218 35 P C 1.097 178.414 177.300 0.028 0.000 1.148 35 P CA 1.090 64.190 63.100 0.000 0.000 0.822 35 P CB -0.049 31.645 31.700 -0.010 0.000 0.784 36 L N -1.470 119.780 121.223 0.046 0.000 2.102 36 L HA -0.014 4.326 4.340 -0.000 0.000 0.202 36 L C 2.114 179.107 176.870 0.205 0.000 1.076 36 L CA 1.041 55.947 54.840 0.110 0.000 0.761 36 L CB -0.567 41.536 42.059 0.074 0.000 0.921 36 L HN -0.146 nan 8.230 nan 0.000 0.444 37 L N -0.178 121.133 121.223 0.147 0.000 2.191 37 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 37 L C 2.298 179.271 176.870 0.172 0.000 1.103 37 L CA 1.142 56.104 54.840 0.203 0.000 0.769 37 L CB -0.588 41.531 42.059 0.100 0.000 0.908 37 L HN 0.358 nan 8.230 nan 0.000 0.438 38 E N -0.016 120.236 120.200 0.087 0.000 2.333 38 E HA -0.227 4.123 4.350 -0.000 0.000 0.198 38 E C 1.781 178.379 176.600 -0.004 0.000 1.007 38 E CA 0.704 57.126 56.400 0.036 0.000 0.845 38 E CB -0.043 29.664 29.700 0.011 0.000 0.766 38 E HN 0.619 nan 8.360 nan 0.000 0.507 39 Q N -0.374 119.406 119.800 -0.034 0.000 2.403 39 Q HA 0.037 4.377 4.340 -0.000 0.000 0.203 39 Q C 0.331 176.059 176.000 -0.454 0.000 0.932 39 Q CA 0.387 56.054 55.803 -0.227 0.000 0.945 39 Q CB 0.345 28.913 28.738 -0.283 0.000 1.045 39 Q HN 0.295 nan 8.270 nan 0.000 0.511 40 H N -1.237 117.837 119.070 0.006 0.000 2.824 40 H HA 0.386 4.942 4.556 -0.000 0.000 0.345 40 H C -0.713 174.604 175.328 -0.019 0.000 1.252 40 H CA -0.962 55.071 56.048 -0.025 0.000 1.246 40 H CB 1.476 31.243 29.762 0.008 0.000 1.908 40 H HN -0.209 nan 8.280 nan 0.000 0.601 41 V N 2.925 122.904 119.914 0.109 0.000 2.383 41 V HA 0.201 4.320 4.120 -0.000 0.000 0.275 41 V C 0.309 176.498 176.094 0.157 0.000 1.036 41 V CA -0.483 61.868 62.300 0.085 0.000 0.889 41 V CB 0.645 32.555 31.823 0.144 0.000 0.985 41 V HN 0.295 nan 8.190 nan 0.000 0.459 42 L N 5.722 126.956 121.223 0.019 0.000 2.325 42 L HA 0.627 4.967 4.340 -0.000 0.000 0.279 42 L C -0.928 175.869 176.870 -0.121 0.000 1.054 42 L CA -0.515 54.361 54.840 0.061 0.000 0.804 42 L CB 1.114 43.208 42.059 0.058 0.000 1.200 42 L HN 0.507 nan 8.230 nan 0.000 0.436 43 Y N 1.043 121.378 120.300 0.058 0.000 2.576 43 Y HA 0.827 5.376 4.550 -0.000 0.000 0.346 43 Y C 0.046 175.953 175.900 0.012 0.000 1.018 43 Y CA -0.777 57.341 58.100 0.030 0.000 1.050 43 Y CB 2.325 40.796 38.460 0.019 0.000 1.280 43 Y HN 0.661 nan 8.280 nan 0.000 0.474 44 A N 0.021 122.931 122.820 0.150 0.000 2.586 44 A HA 0.663 4.983 4.320 -0.000 0.000 0.291 44 A C -0.789 176.821 177.584 0.043 0.000 1.062 44 A CA -0.686 51.393 52.037 0.070 0.000 0.666 44 A CB 0.464 19.496 19.000 0.053 0.000 1.281 44 A HN 0.717 nan 8.150 nan 0.000 0.421 45 T N -0.505 114.056 114.554 0.012 0.000 2.868 45 T HA 0.479 4.829 4.350 -0.000 0.000 0.292 45 T C 1.620 176.335 174.700 0.025 0.000 1.028 45 T CA 0.248 62.352 62.100 0.007 0.000 1.059 45 T CB 0.939 69.804 68.868 -0.006 0.000 0.991 45 T HN 1.945 nan 8.240 nan 0.000 0.531 46 G N 1.674 110.488 108.800 0.024 0.000 2.802 46 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.222 46 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.222 46 G C 1.456 176.375 174.900 0.031 0.000 1.248 46 G CA 1.865 46.981 45.100 0.026 0.000 0.787 46 G HN 0.816 nan 8.290 nan 0.000 0.643 47 T N 0.483 115.061 114.554 0.039 0.000 2.643 47 T HA -0.122 4.228 4.350 -0.000 0.000 0.264 47 T C 2.556 177.284 174.700 0.047 0.000 1.045 47 T CA 2.084 64.209 62.100 0.043 0.000 1.155 47 T CB -0.967 67.933 68.868 0.052 0.000 0.863 47 T HN 0.344 nan 8.240 nan 0.000 0.420 48 T N 1.392 115.981 114.554 0.058 0.000 2.653 48 T HA -0.146 4.204 4.350 -0.000 0.000 0.268 48 T C 2.213 176.942 174.700 0.049 0.000 1.035 48 T CA 1.570 63.706 62.100 0.061 0.000 1.154 48 T CB -1.090 67.816 68.868 0.062 0.000 0.862 48 T HN 0.557 nan 8.240 nan 0.000 0.441 49 G N 2.151 110.975 108.800 0.040 0.000 2.480 49 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.216 49 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.216 49 G C 1.618 176.534 174.900 0.027 0.000 1.200 49 G CA 0.835 45.954 45.100 0.032 0.000 0.782 49 G HN 0.450 nan 8.290 nan 0.000 0.554 50 N N 0.510 119.225 118.700 0.024 0.000 2.120 50 N HA -0.051 4.689 4.740 -0.000 0.000 0.188 50 N C 2.354 177.878 175.510 0.024 0.000 1.024 50 N CA 0.893 53.955 53.050 0.020 0.000 0.852 50 N CB -0.258 38.240 38.487 0.018 0.000 1.003 50 N HN 0.287 nan 8.380 nan 0.000 0.424 51 L N 0.842 122.084 121.223 0.032 0.000 2.083 51 L HA -0.110 4.230 4.340 -0.000 0.000 0.209 51 L C 2.229 179.122 176.870 0.037 0.000 1.083 51 L CA 0.836 55.697 54.840 0.035 0.000 0.752 51 L CB -0.317 41.769 42.059 0.044 0.000 0.899 51 L HN 0.113 nan 8.230 nan 0.000 0.433 52 I N -0.554 120.041 120.570 0.042 0.000 2.193 52 I HA -0.243 3.927 4.170 -0.000 0.000 0.240 52 I C 2.788 178.924 176.117 0.031 0.000 1.084 52 I CA 1.440 62.767 61.300 0.045 0.000 1.365 52 I CB -0.332 37.702 38.000 0.056 0.000 1.064 52 I HN 0.291 nan 8.210 nan 0.000 0.410 53 S N 1.298 117.012 115.700 0.023 0.000 2.383 53 S HA -0.228 4.242 4.470 -0.000 0.000 0.229 53 S C 2.383 176.990 174.600 0.011 0.000 1.030 53 S CA 1.386 59.594 58.200 0.012 0.000 1.002 53 S CB -0.931 62.271 63.200 0.004 0.000 0.829 53 S HN 0.480 nan 8.310 nan 0.000 0.467 54 R N 0.974 121.482 120.500 0.014 0.000 2.235 54 R HA 0.523 4.863 4.340 -0.000 0.000 0.213 54 R C 2.338 178.645 176.300 0.013 0.000 1.059 54 R CA 1.359 57.466 56.100 0.012 0.000 0.997 54 R CB -1.451 28.857 30.300 0.013 0.000 0.884 54 R HN 0.754 nan 8.270 nan 0.000 0.462 55 A N -0.203 122.627 122.820 0.018 0.000 2.085 55 A HA 0.080 4.400 4.320 -0.000 0.000 0.208 55 A C 2.227 179.819 177.584 0.014 0.000 1.191 55 A CA 1.604 53.652 52.037 0.018 0.000 0.799 55 A CB 0.189 19.204 19.000 0.025 0.000 0.877 55 A HN 0.589 nan 8.150 nan 0.000 0.473 56 T N -6.057 108.505 114.554 0.015 0.000 2.959 56 T HA 0.419 4.769 4.350 -0.000 0.000 0.254 56 T C 1.485 176.188 174.700 0.005 0.000 1.003 56 T CA 1.158 63.264 62.100 0.010 0.000 0.950 56 T CB 0.422 69.299 68.868 0.015 0.000 1.090 56 T HN 1.595 nan 8.240 nan 0.000 0.503 57 G N 1.901 110.705 108.800 0.006 0.000 2.205 57 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.261 57 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.261 57 G C 0.147 175.046 174.900 -0.001 0.000 0.980 57 G CA 0.395 45.495 45.100 0.001 0.000 0.632 57 G HN 0.589 nan 8.290 nan 0.000 0.533 58 M N 0.418 120.020 119.600 0.004 0.000 2.240 58 M HA 0.214 4.694 4.480 -0.000 0.000 0.333 58 M C 0.675 176.971 176.300 -0.006 0.000 1.110 58 M CA -0.247 55.054 55.300 0.002 0.000 1.173 58 M CB 0.406 33.014 32.600 0.013 0.000 1.458 58 M HN 0.248 nan 8.290 nan 0.000 0.458 59 N N 1.438 120.128 118.700 -0.017 0.000 2.458 59 N HA 0.369 5.109 4.740 -0.000 0.000 0.270 59 N C -1.763 173.717 175.510 -0.051 0.000 1.102 59 N CA -0.232 52.797 53.050 -0.034 0.000 0.967 59 N CB 0.716 39.178 38.487 -0.042 0.000 1.078 59 N HN 0.373 nan 8.380 nan 0.000 0.471 60 V N 3.430 123.310 119.914 -0.056 0.000 2.531 60 V HA 0.344 4.464 4.120 -0.000 0.000 0.301 60 V C -0.471 175.559 176.094 -0.107 0.000 1.034 60 V CA -1.156 61.099 62.300 -0.075 0.000 0.865 60 V CB 1.716 33.526 31.823 -0.021 0.000 0.995 60 V HN 0.668 nan 8.190 nan 0.000 0.424 61 N N 3.817 122.391 118.700 -0.211 0.000 2.448 61 N HA 0.343 5.083 4.740 -0.000 0.000 0.250 61 N C 0.158 175.645 175.510 -0.037 0.000 1.136 61 N CA 0.042 52.982 53.050 -0.184 0.000 0.953 61 N CB 1.561 39.793 38.487 -0.425 0.000 1.251 61 N HN 0.873 nan 8.380 nan 0.000 0.502 62 A N 3.740 126.554 122.820 -0.011 0.000 2.362 62 A HA 0.396 4.716 4.320 -0.000 0.000 0.276 62 A C 0.764 178.367 177.584 0.030 0.000 1.153 62 A CA -0.331 51.717 52.037 0.019 0.000 0.813 62 A CB 0.504 19.511 19.000 0.011 0.000 1.081 62 A HN 0.472 nan 8.150 nan 0.000 0.507 63 M N 1.588 121.212 119.600 0.040 0.000 2.513 63 M HA 0.425 4.905 4.480 -0.000 0.000 0.250 63 M C 0.345 176.655 176.300 0.017 0.000 1.145 63 M CA -0.438 54.880 55.300 0.030 0.000 0.948 63 M CB -0.198 32.417 32.600 0.025 0.000 1.405 63 M HN 0.546 nan 8.290 nan 0.000 0.546 64 L N 0.238 121.467 121.223 0.009 0.000 2.472 64 L HA 0.119 4.459 4.340 -0.000 0.000 0.260 64 L C 0.931 177.808 176.870 0.011 0.000 1.209 64 L CA -0.141 54.704 54.840 0.009 0.000 0.817 64 L CB 0.546 42.607 42.059 0.005 0.000 1.106 64 L HN 0.678 nan 8.230 nan 0.000 0.479 65 S N 0.449 116.160 115.700 0.017 0.000 2.568 65 S HA 0.105 4.575 4.470 -0.000 0.000 0.282 65 S C 1.274 175.889 174.600 0.026 0.000 1.338 65 S CA 0.024 58.240 58.200 0.026 0.000 1.045 65 S CB 1.197 64.415 63.200 0.030 0.000 0.873 65 S HN 0.748 nan 8.310 nan 0.000 0.516 66 G N 5.134 113.958 108.800 0.039 0.000 2.631 66 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.219 66 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.219 66 G C -1.055 173.870 174.900 0.042 0.000 1.214 66 G CA 1.202 46.329 45.100 0.044 0.000 0.785 66 G HN 0.671 nan 8.290 nan 0.000 0.596 67 P HA -0.074 nan 4.420 nan 0.000 0.217 67 P C 1.883 179.197 177.300 0.023 0.000 1.148 67 P CA 1.255 64.375 63.100 0.033 0.000 0.828 67 P CB 0.016 31.733 31.700 0.028 0.000 0.783 68 M N -2.868 116.744 119.600 0.020 0.000 2.561 68 M HA 0.303 4.783 4.480 -0.000 0.000 0.238 68 M C 1.296 177.601 176.300 0.008 0.000 1.131 68 M CA 0.859 56.167 55.300 0.013 0.000 1.046 68 M CB -0.883 31.724 32.600 0.013 0.000 1.532 68 M HN 0.149 nan 8.290 nan 0.000 0.497 69 G N -1.006 107.798 108.800 0.007 0.000 2.273 69 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.162 69 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.162 69 G C 1.013 175.906 174.900 -0.012 0.000 1.006 69 G CA 0.031 45.130 45.100 -0.002 0.000 0.704 69 G HN 0.457 nan 8.290 nan 0.000 0.487 70 G N 0.981 109.776 108.800 -0.010 0.000 2.469 70 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.219 70 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.219 70 G C 1.238 176.105 174.900 -0.055 0.000 1.150 70 G CA 1.894 46.980 45.100 -0.024 0.000 0.763 70 G HN 0.425 nan 8.290 nan 0.000 0.561 71 D N 0.337 120.702 120.400 -0.059 0.000 2.117 71 D HA -0.084 4.556 4.640 -0.000 0.000 0.197 71 D C 2.667 178.919 176.300 -0.079 0.000 0.987 71 D CA 0.948 54.888 54.000 -0.100 0.000 0.829 71 D CB -0.269 40.497 40.800 -0.056 0.000 0.961 71 D HN 0.422 nan 8.370 nan 0.000 0.460 72 Q N 0.031 119.803 119.800 -0.047 0.000 2.172 72 Q HA -0.069 4.271 4.340 -0.000 0.000 0.200 72 Q C 2.203 178.169 176.000 -0.056 0.000 0.964 72 Q CA 0.640 56.418 55.803 -0.041 0.000 0.855 72 Q CB -0.002 28.722 28.738 -0.023 0.000 0.918 72 Q HN 0.418 nan 8.270 nan 0.000 0.444 73 Q N -0.115 119.652 119.800 -0.055 0.000 2.084 73 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 73 Q C 2.186 178.132 176.000 -0.090 0.000 0.978 73 Q CA 1.376 57.142 55.803 -0.062 0.000 0.844 73 Q CB 0.052 28.764 28.738 -0.043 0.000 0.898 73 Q HN 0.209 nan 8.270 nan 0.000 0.426 74 V N 0.251 120.106 119.914 -0.100 0.000 2.358 74 V HA -0.180 3.940 4.120 -0.000 0.000 0.246 74 V C 2.221 178.236 176.094 -0.131 0.000 1.047 74 V CA 1.905 64.128 62.300 -0.130 0.000 1.035 74 V CB -1.130 30.604 31.823 -0.148 0.000 0.658 74 V HN 0.519 nan 8.190 nan 0.000 0.452 75 G N -0.215 108.523 108.800 -0.103 0.000 2.440 75 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.218 75 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.218 75 G C 1.787 176.621 174.900 -0.111 0.000 1.154 75 G CA 1.149 46.202 45.100 -0.079 0.000 0.767 75 G HN 0.599 nan 8.290 nan 0.000 0.552 76 A N 0.734 123.485 122.820 -0.114 0.000 1.865 76 A HA 0.028 4.348 4.320 -0.000 0.000 0.217 76 A C 2.462 179.920 177.584 -0.210 0.000 1.191 76 A CA 1.453 53.404 52.037 -0.142 0.000 0.623 76 A CB -0.533 18.400 19.000 -0.111 0.000 0.826 76 A HN 0.352 nan 8.150 nan 0.000 0.444 77 L N -0.635 120.464 121.223 -0.207 0.000 2.042 77 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 77 L C 2.544 179.227 176.870 -0.312 0.000 1.076 77 L CA 1.395 56.078 54.840 -0.262 0.000 0.749 77 L CB -0.605 41.285 42.059 -0.281 0.000 0.893 77 L HN 0.410 nan 8.230 nan 0.000 0.432 78 I N -0.200 120.203 120.570 -0.277 0.000 2.142 78 I HA -0.309 3.861 4.170 -0.000 0.000 0.240 78 I C 2.817 178.601 176.117 -0.555 0.000 1.078 78 I CA 1.721 62.846 61.300 -0.292 0.000 1.343 78 I CB -0.344 37.566 38.000 -0.151 0.000 1.046 78 I HN 0.363 nan 8.210 nan 0.000 0.405 79 S N 0.252 115.567 115.700 -0.643 0.000 2.419 79 S HA -0.204 4.265 4.470 -0.000 0.000 0.233 79 S C 1.616 175.552 174.600 -1.108 0.000 1.016 79 S CA 1.180 58.655 58.200 -1.207 0.000 0.974 79 S CB -0.520 62.376 63.200 -0.507 0.000 0.786 79 S HN 0.510 nan 8.310 nan 0.000 0.492 80 E N 0.843 120.661 120.200 -0.637 0.000 2.502 80 E HA 0.274 4.624 4.350 -0.000 0.000 0.194 80 E C 1.134 177.475 176.600 -0.431 0.000 1.062 80 E CA 0.156 56.269 56.400 -0.479 0.000 0.867 80 E CB -0.269 29.237 29.700 -0.322 0.000 0.888 80 E HN 0.729 nan 8.360 nan 0.000 0.510 81 G N 1.892 110.401 108.800 -0.486 0.000 2.143 81 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.248 81 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.248 81 G C 0.751 175.496 174.900 -0.259 0.000 0.991 81 G CA 0.600 45.505 45.100 -0.326 0.000 0.689 81 G HN 0.264 nan 8.290 nan 0.000 0.522 82 K N -0.837 119.376 120.400 -0.312 0.000 2.367 82 K HA 0.338 4.658 4.320 -0.000 0.000 0.194 82 K C 0.587 176.941 176.600 -0.410 0.000 1.027 82 K CA 0.152 56.214 56.287 -0.375 0.000 1.075 82 K CB 0.622 32.891 32.500 -0.386 0.000 0.845 82 K HN 0.344 nan 8.250 nan 0.000 0.529 83 I N 1.358 121.758 120.570 -0.284 0.000 2.436 83 I HA 0.098 4.268 4.170 -0.000 0.000 0.289 83 I C -0.016 176.057 176.117 -0.075 0.000 1.010 83 I CA -0.208 60.971 61.300 -0.203 0.000 1.098 83 I CB 1.828 39.695 38.000 -0.222 0.000 1.266 83 I HN -0.007 nan 8.210 nan 0.000 0.434 84 D N 4.214 124.619 120.400 0.008 0.000 2.388 84 D HA 0.136 4.776 4.640 -0.000 0.000 0.208 84 D C 0.225 176.544 176.300 0.032 0.000 1.035 84 D CA 0.823 54.835 54.000 0.020 0.000 0.875 84 D CB 1.650 42.463 40.800 0.022 0.000 0.984 84 D HN 0.172 nan 8.370 nan 0.000 0.508 85 V N 1.597 121.538 119.914 0.046 0.000 2.808 85 V HA 0.325 4.445 4.120 -0.000 0.000 0.308 85 V C -1.228 174.911 176.094 0.075 0.000 1.099 85 V CA -0.969 61.384 62.300 0.089 0.000 0.920 85 V CB 2.982 34.899 31.823 0.156 0.000 1.014 85 V HN -0.079 nan 8.190 nan 0.000 0.425 86 L N 5.921 127.189 121.223 0.074 0.000 2.325 86 L HA 0.686 5.026 4.340 -0.000 0.000 0.281 86 L C -0.990 175.911 176.870 0.052 0.000 1.004 86 L CA -0.108 54.764 54.840 0.053 0.000 0.823 86 L CB 1.386 43.481 42.059 0.060 0.000 1.236 86 L HN 0.473 nan 8.230 nan 0.000 0.415 87 I N 6.527 127.091 120.570 -0.010 0.000 2.359 87 I HA 0.297 4.467 4.170 -0.000 0.000 0.284 87 I C -0.889 175.190 176.117 -0.062 0.000 1.018 87 I CA -0.172 61.042 61.300 -0.143 0.000 1.173 87 I CB 0.675 38.444 38.000 -0.385 0.000 1.326 87 I HN 0.600 nan 8.210 nan 0.000 0.462 88 F N 6.739 126.633 119.950 -0.094 0.000 2.532 88 F HA 0.457 4.984 4.527 -0.000 0.000 0.365 88 F C -0.777 175.176 175.800 0.254 0.000 1.112 88 F CA -0.726 57.286 58.000 0.020 0.000 1.082 88 F CB 0.922 39.970 39.000 0.079 0.000 1.319 88 F HN 0.248 nan 8.300 nan 0.000 0.457 89 F N 7.112 127.149 119.950 0.146 0.000 2.451 89 F HA 0.120 4.647 4.527 -0.000 0.000 0.356 89 F C 0.213 175.857 175.800 -0.261 0.000 1.178 89 F CA -0.885 57.034 58.000 -0.134 0.000 1.210 89 F CB 0.230 39.177 39.000 -0.088 0.000 1.504 89 F HN 0.439 nan 8.300 nan 0.000 0.598 90 W N 2.388 123.351 121.300 -0.563 0.000 2.359 90 W HA 0.314 4.974 4.660 -0.000 0.000 0.344 90 W C -0.597 175.747 176.519 -0.292 0.000 1.170 90 W CA -1.070 55.738 57.345 -0.894 0.000 1.296 90 W CB 0.394 29.111 29.460 -1.239 0.000 1.197 90 W HN 0.236 nan 8.180 nan 0.000 0.618 91 D N 3.473 123.979 120.400 0.176 0.000 2.336 91 D HA 0.144 4.784 4.640 -0.000 0.000 0.249 91 D C -1.187 175.067 176.300 -0.077 0.000 1.213 91 D CA -2.196 51.832 54.000 0.048 0.000 0.870 91 D CB 1.521 42.455 40.800 0.224 0.000 1.076 91 D HN 0.103 nan 8.370 nan 0.000 0.483 92 P HA 0.055 nan 4.420 nan 0.000 0.249 92 P C 0.749 177.972 177.300 -0.128 0.000 1.229 92 P CA 0.250 63.105 63.100 -0.409 0.000 0.788 92 P CB 0.481 31.795 31.700 -0.644 0.000 1.072 93 L N -1.165 119.991 121.223 -0.112 0.000 3.122 93 L HA 0.360 4.700 4.340 -0.000 0.000 0.274 93 L C 0.066 176.883 176.870 -0.088 0.000 1.222 93 L CA 0.028 54.816 54.840 -0.087 0.000 1.028 93 L CB 0.035 42.029 42.059 -0.108 0.000 1.386 93 L HN -0.128 nan 8.230 nan 0.000 0.578 94 N N 0.816 119.488 118.700 -0.048 0.000 2.369 94 N HA 0.438 5.178 4.740 -0.000 0.000 0.287 94 N C -0.858 174.664 175.510 0.020 0.000 1.067 94 N CA -0.215 52.796 53.050 -0.064 0.000 0.888 94 N CB 2.727 41.100 38.487 -0.190 0.000 1.616 94 N HN -0.038 nan 8.380 nan 0.000 0.482 95 A N 1.413 124.238 122.820 0.007 0.000 2.363 95 A HA 0.554 4.874 4.320 -0.000 0.000 0.270 95 A C 0.428 178.013 177.584 0.002 0.000 1.121 95 A CA -0.390 51.662 52.037 0.026 0.000 0.800 95 A CB 0.215 19.225 19.000 0.016 0.000 1.052 95 A HN 0.421 nan 8.150 nan 0.000 0.493 96 V N 0.578 120.494 119.914 0.004 0.000 2.815 96 V HA 0.610 4.730 4.120 -0.000 0.000 0.314 96 V C -2.328 173.760 176.094 -0.010 0.000 1.064 96 V CA -1.774 60.502 62.300 -0.040 0.000 0.952 96 V CB 1.383 33.117 31.823 -0.149 0.000 1.020 96 V HN 0.595 nan 8.190 nan 0.000 0.439 97 P HA -0.034 nan 4.420 nan 0.000 0.217 97 P C 0.621 177.928 177.300 0.012 0.000 1.151 97 P CA 1.137 64.238 63.100 0.002 0.000 0.828 97 P CB 0.023 31.724 31.700 0.002 0.000 0.788 98 Q N -0.553 119.259 119.800 0.019 0.000 2.247 98 Q HA 0.063 4.403 4.340 -0.000 0.000 0.234 98 Q C 0.896 176.933 176.000 0.062 0.000 0.899 98 Q CA 0.248 56.076 55.803 0.042 0.000 0.951 98 Q CB -0.966 27.808 28.738 0.060 0.000 1.057 98 Q HN 0.267 nan 8.270 nan 0.000 0.444 99 D N 1.554 121.978 120.400 0.041 0.000 2.123 99 D HA -0.140 4.500 4.640 -0.000 0.000 0.196 99 D C -0.621 175.684 176.300 0.008 0.000 0.992 99 D CA 1.168 55.188 54.000 0.032 0.000 0.833 99 D CB -0.163 40.644 40.800 0.012 0.000 0.954 99 D HN 0.249 nan 8.370 nan 0.000 0.455 100 P HA -0.108 nan 4.420 nan 0.000 0.217 100 P C 0.587 177.893 177.300 0.009 0.000 1.150 100 P CA 1.370 64.470 63.100 -0.001 0.000 0.832 100 P CB -0.017 31.685 31.700 0.003 0.000 0.787 101 D N -0.100 120.318 120.400 0.030 0.000 2.144 101 D HA -0.112 4.528 4.640 -0.000 0.000 0.199 101 D C 2.104 178.444 176.300 0.067 0.000 0.984 101 D CA 0.801 54.825 54.000 0.040 0.000 0.834 101 D CB -1.014 39.816 40.800 0.049 0.000 0.955 101 D HN -0.004 nan 8.370 nan 0.000 0.465 102 V N 0.484 120.462 119.914 0.107 0.000 2.261 102 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 102 V C 2.165 178.270 176.094 0.019 0.000 1.047 102 V CA 1.599 63.999 62.300 0.167 0.000 1.015 102 V CB -0.336 31.545 31.823 0.097 0.000 0.642 102 V HN 0.053 nan 8.190 nan 0.000 0.446 103 K N 0.555 120.911 120.400 -0.074 0.000 2.147 103 K HA -0.004 4.316 4.320 -0.000 0.000 0.205 103 K C 2.119 178.694 176.600 -0.042 0.000 1.049 103 K CA 1.430 57.652 56.287 -0.108 0.000 0.936 103 K CB -0.850 31.586 32.500 -0.106 0.000 0.722 103 K HN 0.482 nan 8.250 nan 0.000 0.446 104 A N 0.255 123.068 122.820 -0.010 0.000 1.968 104 A HA -0.071 4.249 4.320 -0.000 0.000 0.217 104 A C 2.023 179.618 177.584 0.018 0.000 1.169 104 A CA 1.019 53.058 52.037 0.004 0.000 0.638 104 A CB -0.455 18.550 19.000 0.007 0.000 0.812 104 A HN 0.236 nan 8.150 nan 0.000 0.446 105 L N -0.112 121.129 121.223 0.030 0.000 2.027 105 L HA -0.033 4.307 4.340 -0.000 0.000 0.206 105 L C 2.180 179.088 176.870 0.063 0.000 1.074 105 L CA 1.668 56.528 54.840 0.034 0.000 0.745 105 L CB -0.568 41.498 42.059 0.012 0.000 0.898 105 L HN 0.378 nan 8.230 nan 0.000 0.433 106 L N -0.718 120.550 121.223 0.075 0.000 2.201 106 L HA -0.161 4.179 4.340 -0.000 0.000 0.212 106 L C 2.762 179.649 176.870 0.029 0.000 1.105 106 L CA 1.162 56.038 54.840 0.060 0.000 0.775 106 L CB -0.590 41.460 42.059 -0.015 0.000 0.913 106 L HN 0.335 nan 8.230 nan 0.000 0.440 107 R N 0.707 121.213 120.500 0.010 0.000 2.066 107 R HA -0.142 4.198 4.340 -0.000 0.000 0.232 107 R C 2.334 178.646 176.300 0.020 0.000 1.131 107 R CA 1.335 57.435 56.100 0.001 0.000 0.955 107 R CB -0.153 30.142 30.300 -0.009 0.000 0.851 107 R HN 0.311 nan 8.270 nan 0.000 0.432 108 L N 0.213 121.470 121.223 0.058 0.000 2.093 108 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 108 L C 2.587 179.570 176.870 0.189 0.000 1.085 108 L CA 1.139 56.062 54.840 0.138 0.000 0.755 108 L CB -0.441 41.719 42.059 0.168 0.000 0.904 108 L HN 0.346 nan 8.230 nan 0.000 0.435 109 A N -0.765 122.129 122.820 0.124 0.000 2.015 109 A HA -0.164 4.155 4.320 -0.000 0.000 0.219 109 A C 2.287 179.931 177.584 0.101 0.000 1.163 109 A CA 2.078 54.189 52.037 0.124 0.000 0.646 109 A CB -0.618 18.440 19.000 0.097 0.000 0.806 109 A HN 0.367 nan 8.150 nan 0.000 0.448 110 T N -0.603 113.984 114.554 0.056 0.000 2.770 110 T HA -0.071 4.279 4.350 -0.000 0.000 0.263 110 T C 1.901 176.582 174.700 -0.031 0.000 1.039 110 T CA 1.417 63.527 62.100 0.017 0.000 1.142 110 T CB -0.336 68.530 68.868 -0.003 0.000 0.868 110 T HN 0.143 nan 8.240 nan 0.000 0.435 111 V N -0.074 119.789 119.914 -0.085 0.000 2.295 111 V HA -0.158 3.961 4.120 -0.000 0.000 0.246 111 V C 1.804 177.667 176.094 -0.385 0.000 1.049 111 V CA 1.388 63.524 62.300 -0.273 0.000 1.024 111 V CB -0.637 30.947 31.823 -0.399 0.000 0.648 111 V HN 0.633 nan 8.190 nan 0.000 0.447 112 W N -0.428 120.848 121.300 -0.041 0.000 3.292 112 W HA 0.232 4.892 4.660 -0.000 0.000 0.263 112 W C 1.175 177.681 176.519 -0.022 0.000 1.318 112 W CA 0.275 57.596 57.345 -0.040 0.000 1.663 112 W CB -0.616 28.812 29.460 -0.053 0.000 1.114 112 W HN 0.377 nan 8.180 nan 0.000 0.706 113 N N 1.479 120.241 118.700 0.104 0.000 2.705 113 N HA -0.222 4.518 4.740 -0.000 0.000 0.255 113 N C -0.590 174.981 175.510 0.103 0.000 1.008 113 N CA 1.127 54.224 53.050 0.079 0.000 0.742 113 N CB -1.355 37.160 38.487 0.046 0.000 0.906 113 N HN 0.401 nan 8.380 nan 0.000 0.541 114 I N -2.995 117.642 120.570 0.111 0.000 2.750 114 I HA 0.755 4.925 4.170 -0.000 0.000 0.308 114 I C -2.078 174.095 176.117 0.093 0.000 1.016 114 I CA -2.579 58.779 61.300 0.097 0.000 1.098 114 I CB 1.702 39.755 38.000 0.088 0.000 1.279 114 I HN -0.149 nan 8.210 nan 0.000 0.454 115 P HA 0.178 nan 4.420 nan 0.000 0.264 115 P C -1.042 176.323 177.300 0.109 0.000 1.193 115 P CA 0.020 63.189 63.100 0.115 0.000 0.763 115 P CB 0.737 32.529 31.700 0.154 0.000 0.810 116 V N 2.247 122.221 119.914 0.101 0.000 2.760 116 V HA 0.771 4.891 4.120 -0.000 0.000 0.309 116 V C -0.264 175.889 176.094 0.098 0.000 1.077 116 V CA -0.915 61.447 62.300 0.103 0.000 0.910 116 V CB 1.972 33.859 31.823 0.106 0.000 1.008 116 V HN 0.607 nan 8.190 nan 0.000 0.424 117 A N 2.054 124.935 122.820 0.102 0.000 2.356 117 A HA 0.756 5.076 4.320 -0.000 0.000 0.310 117 A C 0.450 178.141 177.584 0.177 0.000 1.075 117 A CA 0.115 52.212 52.037 0.099 0.000 0.746 117 A CB 1.744 20.775 19.000 0.052 0.000 1.221 117 A HN 1.057 nan 8.150 nan 0.000 0.443 118 T N -1.391 113.249 114.554 0.143 0.000 3.044 118 T HA 0.231 4.581 4.350 -0.000 0.000 0.260 118 T C 0.317 174.952 174.700 -0.108 0.000 1.019 118 T CA 0.339 62.522 62.100 0.139 0.000 0.921 118 T CB -0.761 68.219 68.868 0.185 0.000 1.053 118 T HN 0.860 nan 8.240 nan 0.000 0.533 119 N N -0.799 117.798 118.700 -0.171 0.000 2.774 119 N HA 0.412 5.152 4.740 -0.000 0.000 0.264 119 N C 0.244 175.490 175.510 -0.438 0.000 1.415 119 N CA -0.934 51.795 53.050 -0.536 0.000 0.815 119 N CB 1.843 40.100 38.487 -0.384 0.000 1.514 119 N HN -0.210 nan 8.380 nan 0.000 0.523 120 V N 0.275 119.854 119.914 -0.558 0.000 2.343 120 V HA -0.212 3.908 4.120 -0.000 0.000 0.247 120 V C 2.627 178.731 176.094 0.018 0.000 1.051 120 V CA 2.549 64.722 62.300 -0.211 0.000 1.036 120 V CB -1.229 30.527 31.823 -0.112 0.000 0.654 120 V HN 0.863 nan 8.190 nan 0.000 0.451 121 A N -0.077 122.734 122.820 -0.016 0.000 1.877 121 A HA -0.233 4.087 4.320 -0.000 0.000 0.216 121 A C 2.411 180.066 177.584 0.118 0.000 1.186 121 A CA 2.601 54.685 52.037 0.079 0.000 0.620 121 A CB -1.006 17.977 19.000 -0.029 0.000 0.822 121 A HN 0.509 nan 8.150 nan 0.000 0.443 122 T N 0.304 114.857 114.554 -0.001 0.000 2.777 122 T HA 0.020 4.370 4.350 -0.000 0.000 0.266 122 T C 2.242 177.013 174.700 0.120 0.000 1.040 122 T CA 1.518 63.628 62.100 0.017 0.000 1.141 122 T CB -0.493 68.363 68.868 -0.020 0.000 0.868 122 T HN 0.599 nan 8.240 nan 0.000 0.444 123 A N 2.147 125.010 122.820 0.072 0.000 1.883 123 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 123 A C 2.141 179.879 177.584 0.258 0.000 1.186 123 A CA 1.834 53.893 52.037 0.036 0.000 0.624 123 A CB -0.724 18.043 19.000 -0.389 0.000 0.822 123 A HN 0.341 nan 8.150 nan 0.000 0.444 124 D N -1.003 119.620 120.400 0.372 0.000 2.117 124 D HA -0.115 4.525 4.640 -0.000 0.000 0.197 124 D C 1.595 177.992 176.300 0.162 0.000 0.987 124 D CA 1.055 55.248 54.000 0.323 0.000 0.829 124 D CB -0.423 40.593 40.800 0.360 0.000 0.961 124 D HN 0.431 nan 8.370 nan 0.000 0.460 125 F N 0.878 120.853 119.950 0.042 0.000 2.171 125 F HA -0.076 4.451 4.527 -0.000 0.000 0.300 125 F C 2.380 178.173 175.800 -0.012 0.000 1.090 125 F CA 0.582 58.590 58.000 0.014 0.000 1.293 125 F CB -0.371 38.642 39.000 0.022 0.000 1.013 125 F HN -0.050 nan 8.300 nan 0.000 0.486 126 I N 0.314 120.979 120.570 0.159 0.000 2.163 126 I HA -0.284 3.886 4.170 -0.000 0.000 0.240 126 I C 2.381 178.394 176.117 -0.173 0.000 1.081 126 I CA 1.526 62.865 61.300 0.065 0.000 1.353 126 I CB -0.591 37.464 38.000 0.090 0.000 1.054 126 I HN 0.099 nan 8.210 nan 0.000 0.407 127 I N -1.112 119.183 120.570 -0.459 0.000 2.614 127 I HA -0.234 3.936 4.170 -0.000 0.000 0.258 127 I C 1.921 177.748 176.117 -0.483 0.000 1.189 127 I CA 1.387 62.076 61.300 -1.018 0.000 1.462 127 I CB -0.603 36.839 38.000 -0.931 0.000 1.092 127 I HN 0.296 nan 8.210 nan 0.000 0.442 128 Q N 1.085 120.730 119.800 -0.257 0.000 2.425 128 Q HA 0.165 4.505 4.340 -0.000 0.000 0.204 128 Q C 0.952 176.898 176.000 -0.090 0.000 0.933 128 Q CA -0.055 55.653 55.803 -0.159 0.000 0.939 128 Q CB 0.231 28.861 28.738 -0.181 0.000 1.044 128 Q HN 0.426 nan 8.270 nan 0.000 0.513 129 S N 1.864 117.540 115.700 -0.040 0.000 2.549 129 S HA 0.036 4.506 4.470 -0.000 0.000 0.283 129 S C -1.304 173.317 174.600 0.035 0.000 1.320 129 S CA -1.373 56.838 58.200 0.018 0.000 1.058 129 S CB 0.723 63.983 63.200 0.101 0.000 0.882 129 S HN 0.127 nan 8.310 nan 0.000 0.498 130 P HA -0.174 nan 4.420 nan 0.000 0.217 130 P C 0.489 177.722 177.300 -0.110 0.000 1.151 130 P CA 1.495 64.508 63.100 -0.144 0.000 0.849 130 P CB -0.136 31.383 31.700 -0.301 0.000 0.787 131 H N -2.506 116.631 119.070 0.112 0.000 2.536 131 H HA 0.125 4.681 4.556 -0.000 0.000 0.276 131 H C 1.475 176.872 175.328 0.114 0.000 1.019 131 H CA -0.271 55.834 56.048 0.095 0.000 1.159 131 H CB -0.861 28.942 29.762 0.070 0.000 1.373 131 H HN 0.147 nan 8.280 nan 0.000 0.584 132 F N 1.814 121.825 119.950 0.103 0.000 2.293 132 F HA -0.096 4.431 4.527 -0.000 0.000 0.300 132 F C 1.296 177.168 175.800 0.120 0.000 1.086 132 F CA 0.978 59.021 58.000 0.071 0.000 1.375 132 F CB 0.309 39.322 39.000 0.021 0.000 1.045 132 F HN 0.041 nan 8.300 nan 0.000 0.516 133 N N 0.006 118.813 118.700 0.179 0.000 2.230 133 N HA 0.043 4.783 4.740 -0.000 0.000 0.202 133 N C -0.654 174.907 175.510 0.085 0.000 1.119 133 N CA 0.218 53.359 53.050 0.151 0.000 0.851 133 N CB 0.172 38.771 38.487 0.186 0.000 0.990 133 N HN 0.261 nan 8.380 nan 0.000 0.497 134 D N 0.212 120.671 120.400 0.097 0.000 2.414 134 D HA 0.415 5.055 4.640 -0.000 0.000 0.241 134 D C -0.222 176.095 176.300 0.028 0.000 1.008 134 D CA -0.546 53.504 54.000 0.083 0.000 1.001 134 D CB 1.898 42.801 40.800 0.172 0.000 1.277 134 D HN -0.046 nan 8.370 nan 0.000 0.538 135 A N 0.415 123.236 122.820 0.003 0.000 2.366 135 A HA 0.543 4.863 4.320 -0.000 0.000 0.272 135 A C -0.022 177.532 177.584 -0.050 0.000 1.135 135 A CA -0.320 51.705 52.037 -0.021 0.000 0.804 135 A CB 0.160 19.150 19.000 -0.017 0.000 1.064 135 A HN 0.368 nan 8.150 nan 0.000 0.499 136 V N -0.002 119.880 119.914 -0.053 0.000 2.971 136 V HA 0.591 4.711 4.120 -0.000 0.000 0.309 136 V C -1.102 174.967 176.094 -0.043 0.000 1.130 136 V CA -1.208 61.040 62.300 -0.087 0.000 0.964 136 V CB 1.898 33.657 31.823 -0.107 0.000 1.029 136 V HN 0.686 nan 8.190 nan 0.000 0.427 137 D N 2.900 123.273 120.400 -0.044 0.000 2.304 137 D HA 0.730 5.370 4.640 -0.000 0.000 0.247 137 D C -0.061 176.241 176.300 0.003 0.000 1.089 137 D CA 0.240 54.232 54.000 -0.013 0.000 0.910 137 D CB 1.663 42.456 40.800 -0.012 0.000 1.199 137 D HN 0.910 nan 8.370 nan 0.000 0.426 138 I N -2.097 118.487 120.570 0.023 0.000 2.828 138 I HA 0.454 4.624 4.170 -0.000 0.000 0.302 138 I C -0.922 175.220 176.117 0.043 0.000 1.101 138 I CA -1.182 60.140 61.300 0.037 0.000 1.031 138 I CB 1.628 39.659 38.000 0.053 0.000 1.231 138 I HN 0.006 nan 8.210 nan 0.000 0.427 139 L N 5.279 126.525 121.223 0.038 0.000 2.331 139 L HA 0.573 4.912 4.340 -0.000 0.000 0.278 139 L C -0.132 176.763 176.870 0.042 0.000 1.106 139 L CA -0.504 54.356 54.840 0.034 0.000 0.824 139 L CB 1.129 43.198 42.059 0.018 0.000 1.142 139 L HN 0.599 nan 8.230 nan 0.000 0.443 140 I N 1.067 121.669 120.570 0.053 0.000 2.969 140 I HA 0.637 4.807 4.170 -0.000 0.000 0.307 140 I C -2.679 173.435 176.117 -0.005 0.000 1.149 140 I CA -2.656 58.681 61.300 0.062 0.000 1.008 140 I CB 2.390 40.523 38.000 0.223 0.000 1.232 140 I HN 0.269 nan 8.210 nan 0.000 0.435 141 P HA 0.010 nan 4.420 nan 0.000 0.271 141 P C -1.024 176.273 177.300 -0.005 0.000 1.218 141 P CA 0.167 63.171 63.100 -0.161 0.000 0.780 141 P CB 0.704 32.157 31.700 -0.410 0.000 0.901 142 D N 2.013 122.437 120.400 0.039 0.000 2.422 142 D HA -0.009 4.630 4.640 -0.000 0.000 0.227 142 D C 0.878 177.275 176.300 0.162 0.000 1.190 142 D CA -0.391 53.674 54.000 0.110 0.000 0.905 142 D CB -0.190 40.655 40.800 0.074 0.000 1.034 142 D HN 0.272 nan 8.370 nan 0.000 0.507 143 Y N 3.860 124.235 120.300 0.126 0.000 2.128 143 Y HA -0.303 4.247 4.550 -0.000 0.000 0.284 143 Y C 2.469 178.492 175.900 0.204 0.000 1.154 143 Y CA 3.050 61.260 58.100 0.183 0.000 1.149 143 Y CB -0.509 38.095 38.460 0.239 0.000 0.976 143 Y HN 0.504 nan 8.280 nan 0.000 0.505 144 Q N 0.267 120.118 119.800 0.086 0.000 2.045 144 Q HA -0.291 4.049 4.340 -0.000 0.000 0.206 144 Q C 2.392 178.353 176.000 -0.066 0.000 0.991 144 Q CA 3.363 59.155 55.803 -0.018 0.000 0.851 144 Q CB -1.634 27.141 28.738 0.062 0.000 0.911 144 Q HN 0.656 nan 8.270 nan 0.000 0.418 145 R N -0.691 119.807 120.500 -0.003 0.000 2.096 145 R HA -0.080 4.260 4.340 -0.000 0.000 0.235 145 R C 2.165 178.445 176.300 -0.032 0.000 1.127 145 R CA 1.872 57.965 56.100 -0.011 0.000 0.968 145 R CB -1.554 28.758 30.300 0.020 0.000 0.861 145 R HN 0.911 nan 8.270 nan 0.000 0.440 146 Y N 0.399 120.610 120.300 -0.149 0.000 2.181 146 Y HA -0.100 4.450 4.550 -0.000 0.000 0.288 146 Y C 2.102 177.866 175.900 -0.227 0.000 1.146 146 Y CA 1.865 59.866 58.100 -0.165 0.000 1.164 146 Y CB -0.280 38.092 38.460 -0.147 0.000 0.982 146 Y HN 0.203 nan 8.280 nan 0.000 0.515 147 L N 0.577 121.579 121.223 -0.368 0.000 2.072 147 L HA 0.040 4.380 4.340 -0.000 0.000 0.205 147 L C 2.494 179.199 176.870 -0.275 0.000 1.079 147 L CA 1.915 56.504 54.840 -0.417 0.000 0.752 147 L CB -1.298 40.465 42.059 -0.493 0.000 0.906 147 L HN 0.271 nan 8.230 nan 0.000 0.436 148 A N -0.630 122.071 122.820 -0.199 0.000 1.908 148 A HA -0.280 4.040 4.320 -0.000 0.000 0.218 148 A C 1.971 179.471 177.584 -0.140 0.000 1.181 148 A CA 2.195 54.154 52.037 -0.130 0.000 0.627 148 A CB -0.965 17.983 19.000 -0.086 0.000 0.818 148 A HN 0.519 nan 8.150 nan 0.000 0.445 149 D N -0.951 119.345 120.400 -0.174 0.000 2.117 149 D HA -0.096 4.544 4.640 -0.000 0.000 0.197 149 D C 2.234 178.420 176.300 -0.191 0.000 0.987 149 D CA 0.841 54.742 54.000 -0.166 0.000 0.829 149 D CB -0.143 40.551 40.800 -0.176 0.000 0.961 149 D HN 0.215 nan 8.370 nan 0.000 0.460 150 R N 0.027 120.360 120.500 -0.279 0.000 2.105 150 R HA -0.032 4.308 4.340 -0.000 0.000 0.239 150 R C 1.825 178.037 176.300 -0.147 0.000 1.135 150 R CA 0.669 56.620 56.100 -0.249 0.000 0.967 150 R CB -0.501 29.604 30.300 -0.326 0.000 0.861 150 R HN 0.330 nan 8.270 nan 0.000 0.442 151 L N 0.705 121.850 121.223 -0.129 0.000 2.628 151 L HA 0.157 4.497 4.340 -0.000 0.000 0.229 151 L C 1.213 178.042 176.870 -0.068 0.000 1.137 151 L CA -0.105 54.685 54.840 -0.083 0.000 0.909 151 L CB -0.095 41.922 42.059 -0.070 0.000 1.137 151 L HN 0.036 nan 8.230 nan 0.000 0.470 152 K N 0.000 120.353 120.400 -0.078 0.000 2.780 152 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 152 K CA 0.000 56.250 56.287 -0.061 0.000 0.838 152 K CB 0.000 32.460 32.500 -0.067 0.000 1.064 152 K HN 0.000 nan 8.250 nan 0.000 0.543