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 1j89_1_D DATA FIRST_RESID 4 DATA SEQUENCE KPKVSLNPPW NRIFKGENVT LTcNGNNFFE VSSTKWFHNG SLSEETNSSL DATA SEQUENCE NIVNAKFEDS GEYKcQHQQV NESEPVYLEV FSDWLLLQAS AEVVMEGQPL DATA SEQUENCE FLRcHGWRNW DVYKVIYYKD GEALKYWYEN HNISITNATV EDSGTYYcTG DATA SEQUENCE KVWQLDYESE PLNITVIK 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.613 176.600 0.022 0.000 0.988 4 K CA 0.000 56.303 56.287 0.026 0.000 0.838 4 K CB 0.000 32.515 32.500 0.024 0.000 1.064 5 P HA 0.306 nan 4.420 nan 0.000 0.282 5 P C -1.468 175.818 177.300 -0.023 0.000 1.259 5 P CA -0.564 62.516 63.100 -0.033 0.000 0.826 5 P CB 1.468 33.089 31.700 -0.132 0.000 1.064 6 K N 1.287 121.674 120.400 -0.022 0.000 2.637 6 K HA 0.323 4.642 4.320 -0.001 0.000 0.248 6 K C -1.115 175.489 176.600 0.007 0.000 0.971 6 K CA -0.722 55.565 56.287 0.001 0.000 0.858 6 K CB 1.474 33.977 32.500 0.005 0.000 1.170 6 K HN 0.156 nan 8.250 nan 0.000 0.443 7 V N 3.792 123.732 119.914 0.043 0.000 2.485 7 V HA 0.077 4.197 4.120 -0.001 0.000 0.287 7 V C 0.368 176.472 176.094 0.017 0.000 1.022 7 V CA -0.179 62.164 62.300 0.071 0.000 1.067 7 V CB 0.456 32.360 31.823 0.135 0.000 0.967 7 V HN 0.852 nan 8.190 nan 0.000 0.479 8 S N 6.141 121.835 115.700 -0.010 0.000 2.690 8 S HA 0.874 5.344 4.470 -0.001 0.000 0.291 8 S C -0.692 173.853 174.600 -0.093 0.000 1.138 8 S CA -0.933 57.236 58.200 -0.053 0.000 1.013 8 S CB 1.877 65.039 63.200 -0.064 0.000 1.053 8 S HN 0.463 nan 8.310 nan 0.000 0.539 9 L N 0.763 121.911 121.223 -0.125 0.000 2.309 9 L HA 0.676 5.016 4.340 -0.001 0.000 0.261 9 L C -0.939 175.809 176.870 -0.203 0.000 1.021 9 L CA -0.880 53.859 54.840 -0.168 0.000 0.823 9 L CB 2.117 44.080 42.059 -0.159 0.000 1.366 9 L HN 0.832 nan 8.230 nan 0.000 0.423 10 N N 0.657 119.225 118.700 -0.221 0.000 2.697 10 N HA 0.373 5.112 4.740 -0.001 0.000 0.271 10 N C -2.813 172.555 175.510 -0.237 0.000 1.149 10 N CA -0.784 52.116 53.050 -0.250 0.000 0.939 10 N CB 2.202 40.562 38.487 -0.213 0.000 1.534 10 N HN 0.141 nan 8.380 nan 0.000 0.556 11 P HA 0.113 nan 4.420 nan 0.000 0.271 11 P C -1.986 175.015 177.300 -0.498 0.000 1.233 11 P CA -0.746 62.077 63.100 -0.461 0.000 0.795 11 P CB 0.463 31.871 31.700 -0.486 0.000 0.936 12 P HA -0.062 nan 4.420 nan 0.000 0.222 12 P C -0.399 176.758 177.300 -0.239 0.000 1.153 12 P CA 0.624 63.385 63.100 -0.565 0.000 0.798 12 P CB -0.124 31.098 31.700 -0.797 0.000 0.796 13 W N 2.828 124.049 121.300 -0.132 0.000 2.613 13 W HA -0.024 4.636 4.660 -0.001 0.000 0.342 13 W C 1.113 177.576 176.519 -0.094 0.000 1.416 13 W CA -0.859 56.411 57.345 -0.124 0.000 1.335 13 W CB -0.453 28.895 29.460 -0.185 0.000 1.396 13 W HN 0.120 nan 8.180 nan 0.000 0.572 14 N N 3.318 122.146 118.700 0.213 0.000 2.279 14 N HA 0.069 4.809 4.740 -0.001 0.000 0.226 14 N C -0.348 175.257 175.510 0.159 0.000 1.126 14 N CA -0.203 52.924 53.050 0.128 0.000 0.846 14 N CB 0.258 38.814 38.487 0.115 0.000 1.050 14 N HN 0.505 nan 8.380 nan 0.000 0.502 15 R N 1.178 121.774 120.500 0.161 0.000 2.521 15 R HA 0.447 4.787 4.340 -0.001 0.000 0.295 15 R C -0.623 175.752 176.300 0.125 0.000 1.183 15 R CA -0.519 55.719 56.100 0.230 0.000 0.957 15 R CB 1.254 31.626 30.300 0.119 0.000 1.171 15 R HN 0.228 nan 8.270 nan 0.000 0.494 16 I N -1.761 118.927 120.570 0.196 0.000 2.846 16 I HA 0.571 4.740 4.170 -0.001 0.000 0.307 16 I C -0.132 176.124 176.117 0.231 0.000 1.053 16 I CA -1.178 60.180 61.300 0.097 0.000 1.050 16 I CB 1.504 39.540 38.000 0.061 0.000 1.239 16 I HN 0.207 nan 8.210 nan 0.000 0.439 17 F N 1.317 121.347 119.950 0.133 0.000 2.331 17 F HA 0.236 4.763 4.527 -0.001 0.000 0.293 17 F C 1.008 176.815 175.800 0.011 0.000 1.277 17 F CA -0.486 57.560 58.000 0.077 0.000 1.204 17 F CB 0.552 39.423 39.000 -0.216 0.000 1.374 17 F HN 0.497 nan 8.300 nan 0.000 0.520 18 K N 0.253 120.779 120.400 0.210 0.000 2.258 18 K HA 0.357 4.676 4.320 -0.001 0.000 0.284 18 K C 0.472 176.990 176.600 -0.137 0.000 1.051 18 K CA 0.683 56.999 56.287 0.049 0.000 0.923 18 K CB 0.642 33.200 32.500 0.096 0.000 1.046 18 K HN 0.787 nan 8.250 nan 0.000 0.474 19 G N 2.788 111.517 108.800 -0.118 0.000 2.194 19 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.236 19 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.236 19 G C -0.290 174.534 174.900 -0.128 0.000 0.987 19 G CA 0.016 45.030 45.100 -0.142 0.000 0.635 19 G HN 0.658 nan 8.290 nan 0.000 0.520 20 E N 0.962 121.102 120.200 -0.099 0.000 2.374 20 E HA 0.441 4.791 4.350 -0.001 0.000 0.260 20 E C -0.264 176.289 176.600 -0.079 0.000 1.101 20 E CA -0.518 55.834 56.400 -0.080 0.000 0.907 20 E CB 0.481 30.163 29.700 -0.030 0.000 1.014 20 E HN 0.365 nan 8.360 nan 0.000 0.427 21 N N 0.744 119.392 118.700 -0.086 0.000 2.405 21 N HA 0.429 5.168 4.740 -0.001 0.000 0.299 21 N C -1.211 174.229 175.510 -0.116 0.000 1.075 21 N CA -0.527 52.462 53.050 -0.103 0.000 0.884 21 N CB 2.277 40.702 38.487 -0.104 0.000 1.194 21 N HN 0.171 nan 8.380 nan 0.000 0.491 22 V N 0.481 120.306 119.914 -0.148 0.000 2.925 22 V HA 0.572 4.692 4.120 -0.001 0.000 0.311 22 V C -1.020 174.941 176.094 -0.221 0.000 1.104 22 V CA -0.362 61.832 62.300 -0.176 0.000 0.954 22 V CB 2.356 34.071 31.823 -0.180 0.000 1.022 22 V HN 0.756 nan 8.190 nan 0.000 0.427 23 T N 7.093 121.513 114.554 -0.223 0.000 2.792 23 T HA 0.573 4.922 4.350 -0.001 0.000 0.280 23 T C -0.635 173.905 174.700 -0.267 0.000 0.990 23 T CA -0.291 61.667 62.100 -0.237 0.000 0.960 23 T CB 0.928 69.689 68.868 -0.179 0.000 0.939 23 T HN 0.539 nan 8.240 nan 0.000 0.439 24 L N 3.537 124.548 121.223 -0.354 0.000 2.277 24 L HA 0.444 4.784 4.340 -0.001 0.000 0.284 24 L C 0.211 176.982 176.870 -0.164 0.000 1.028 24 L CA -0.776 53.845 54.840 -0.365 0.000 0.835 24 L CB 0.546 42.193 42.059 -0.687 0.000 1.215 24 L HN 0.549 nan 8.230 nan 0.000 0.425 25 T N 1.431 115.968 114.554 -0.027 0.000 2.799 25 T HA 0.185 4.535 4.350 -0.001 0.000 0.286 25 T C -0.096 174.694 174.700 0.149 0.000 0.973 25 T CA -0.298 61.849 62.100 0.079 0.000 1.035 25 T CB 1.674 70.525 68.868 -0.028 0.000 0.932 25 T HN 0.620 nan 8.240 nan 0.000 0.469 26 c N 4.263 122.950 118.600 0.144 0.000 2.536 26 c HA 0.322 4.892 4.570 -0.001 0.000 0.396 26 c C 1.193 175.168 174.090 -0.193 0.000 1.279 26 c CA -0.602 55.688 56.329 -0.064 0.000 2.148 26 c CB -0.775 41.509 42.510 -0.377 0.000 2.584 26 c HN 1.004 nan 8.230 nan 0.000 0.579 27 N N 2.420 121.031 118.700 -0.150 0.000 1.830 27 N HA 0.122 4.861 4.740 -0.001 0.000 0.306 27 N C -0.199 175.204 175.510 -0.178 0.000 1.266 27 N CA 1.663 54.642 53.050 -0.119 0.000 0.920 27 N CB -0.410 38.036 38.487 -0.069 0.000 1.234 27 N HN 1.114 nan 8.380 nan 0.000 0.498 28 G N 2.393 111.125 108.800 -0.114 0.000 2.174 28 G HA2 0.039 3.998 3.960 -0.001 0.000 0.312 28 G HA3 0.039 3.998 3.960 -0.001 0.000 0.312 28 G C 0.269 175.146 174.900 -0.039 0.000 1.663 28 G CA -0.563 44.498 45.100 -0.066 0.000 0.920 28 G HN 0.427 nan 8.290 nan 0.000 0.664 29 N N 1.785 120.484 118.700 -0.002 0.000 2.109 29 N HA -0.037 4.703 4.740 -0.001 0.000 0.188 29 N C 1.554 177.027 175.510 -0.062 0.000 1.034 29 N CA 2.124 55.160 53.050 -0.024 0.000 0.846 29 N CB 0.162 38.651 38.487 0.003 0.000 1.010 29 N HN 0.677 nan 8.380 nan 0.000 0.425 30 N N -2.545 116.130 118.700 -0.041 0.000 3.046 30 N HA 0.210 4.949 4.740 -0.001 0.000 0.240 30 N C -0.826 174.444 175.510 -0.401 0.000 1.017 30 N CA -0.203 52.707 53.050 -0.233 0.000 1.126 30 N CB 0.531 38.959 38.487 -0.099 0.000 1.642 30 N HN -0.065 nan 8.380 nan 0.000 0.548 31 F N 0.841 120.835 119.950 0.074 0.000 2.426 31 F HA 0.484 5.011 4.527 -0.001 0.000 0.348 31 F C -0.631 175.273 175.800 0.173 0.000 1.124 31 F CA -0.838 57.218 58.000 0.095 0.000 1.008 31 F CB 1.042 40.070 39.000 0.046 0.000 1.139 31 F HN -0.026 nan 8.300 nan 0.000 0.452 32 F N 1.780 121.803 119.950 0.121 0.000 2.594 32 F HA 0.528 5.055 4.527 -0.001 0.000 0.335 32 F C 0.736 176.568 175.800 0.053 0.000 1.058 32 F CA -0.614 57.426 58.000 0.066 0.000 0.981 32 F CB 1.978 41.000 39.000 0.037 0.000 1.289 32 F HN 0.436 nan 8.300 nan 0.000 0.490 33 E N 0.406 120.117 120.200 -0.816 0.000 2.378 33 E HA 0.244 4.593 4.350 -0.001 0.000 0.200 33 E C -0.384 175.979 176.600 -0.395 0.000 0.882 33 E CA 0.562 56.666 56.400 -0.494 0.000 1.061 33 E CB -0.097 29.329 29.700 -0.455 0.000 1.049 33 E HN 0.264 nan 8.360 nan 0.000 0.494 34 V N 2.437 121.971 119.914 -0.634 0.000 2.928 34 V HA -0.043 4.076 4.120 -0.001 0.000 0.307 34 V C 1.288 177.421 176.094 0.065 0.000 1.105 34 V CA 1.216 63.401 62.300 -0.192 0.000 1.223 34 V CB 1.228 32.976 31.823 -0.126 0.000 0.930 34 V HN 0.483 nan 8.190 nan 0.000 0.499 35 S N 0.179 115.907 115.700 0.047 0.000 2.539 35 S HA 0.074 4.544 4.470 -0.001 0.000 0.221 35 S C 0.732 175.371 174.600 0.065 0.000 0.987 35 S CA 0.217 58.458 58.200 0.067 0.000 0.929 35 S CB 0.203 63.423 63.200 0.032 0.000 0.832 35 S HN 0.930 nan 8.310 nan 0.000 0.492 36 S N 1.682 117.428 115.700 0.077 0.000 2.695 36 S HA 0.583 5.052 4.470 -0.001 0.000 0.275 36 S C -0.463 174.196 174.600 0.098 0.000 1.203 36 S CA -0.473 57.764 58.200 0.062 0.000 1.061 36 S CB 0.334 63.566 63.200 0.054 0.000 1.152 36 S HN 0.200 nan 8.310 nan 0.000 0.495 37 T N 3.573 118.108 114.554 -0.032 0.000 2.841 37 T HA 0.472 4.821 4.350 -0.001 0.000 0.283 37 T C -0.531 173.908 174.700 -0.435 0.000 1.000 37 T CA -0.879 61.077 62.100 -0.239 0.000 0.977 37 T CB 1.452 70.101 68.868 -0.365 0.000 0.979 37 T HN 0.540 nan 8.240 nan 0.000 0.446 38 K N 1.656 121.757 120.400 -0.498 0.000 2.164 38 K HA 0.545 4.865 4.320 -0.001 0.000 0.258 38 K C -1.228 175.055 176.600 -0.528 0.000 0.951 38 K CA -0.694 55.328 56.287 -0.441 0.000 0.844 38 K CB 1.940 34.350 32.500 -0.149 0.000 1.099 38 K HN 0.557 nan 8.250 nan 0.000 0.435 39 W N 2.119 123.228 121.300 -0.318 0.000 2.739 39 W HA 0.378 5.037 4.660 -0.001 0.000 0.331 39 W C -0.928 175.382 176.519 -0.348 0.000 1.049 39 W CA -0.766 56.499 57.345 -0.133 0.000 1.234 39 W CB 1.178 30.619 29.460 -0.033 0.000 1.404 39 W HN 0.420 nan 8.180 nan 0.000 0.477 40 F N 2.326 122.480 119.950 0.339 0.000 2.550 40 F HA 0.135 4.662 4.527 -0.001 0.000 0.348 40 F C 0.262 176.102 175.800 0.068 0.000 1.219 40 F CA -0.978 57.120 58.000 0.163 0.000 1.203 40 F CB -0.020 39.039 39.000 0.098 0.000 1.436 40 F HN 0.298 nan 8.300 nan 0.000 0.541 41 H N 2.777 121.820 119.070 -0.046 0.000 3.215 41 H HA 0.148 4.703 4.556 -0.001 0.000 0.253 41 H C 0.484 175.661 175.328 -0.251 0.000 1.102 41 H CA 0.187 55.965 56.048 -0.450 0.000 1.482 41 H CB -0.073 29.400 29.762 -0.482 0.000 1.542 41 H HN 0.567 nan 8.280 nan 0.000 0.498 42 N N 3.330 121.794 118.700 -0.393 0.000 2.818 42 N HA -0.188 4.552 4.740 -0.001 0.000 0.250 42 N C 1.118 176.568 175.510 -0.100 0.000 1.108 42 N CA 1.596 54.473 53.050 -0.289 0.000 0.745 42 N CB -1.264 36.947 38.487 -0.460 0.000 1.104 42 N HN 0.973 nan 8.380 nan 0.000 0.557 43 G N -2.337 106.473 108.800 0.017 0.000 2.420 43 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.221 43 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.221 43 G C 0.153 175.185 174.900 0.219 0.000 1.117 43 G CA 0.197 45.359 45.100 0.103 0.000 0.657 43 G HN 0.653 nan 8.290 nan 0.000 0.512 44 S N 2.145 117.902 115.700 0.095 0.000 2.515 44 S HA 0.417 4.887 4.470 -0.001 0.000 0.285 44 S C 0.517 175.173 174.600 0.094 0.000 1.265 44 S CA -0.026 58.226 58.200 0.087 0.000 1.079 44 S CB 1.302 64.507 63.200 0.008 0.000 0.877 44 S HN 1.002 nan 8.310 nan 0.000 0.493 45 L N 3.777 125.034 121.223 0.057 0.000 2.516 45 L HA 0.156 4.496 4.340 -0.001 0.000 0.288 45 L C 0.606 177.419 176.870 -0.095 0.000 1.246 45 L CA 0.873 55.602 54.840 -0.185 0.000 0.844 45 L CB 0.598 42.549 42.059 -0.180 0.000 1.106 45 L HN 0.632 nan 8.230 nan 0.000 0.509 46 S N 1.580 117.212 115.700 -0.113 0.000 2.747 46 S HA 0.407 4.876 4.470 -0.001 0.000 0.300 46 S C 0.663 175.271 174.600 0.013 0.000 1.121 46 S CA -0.381 57.827 58.200 0.012 0.000 0.995 46 S CB 1.016 64.286 63.200 0.116 0.000 1.113 46 S HN 0.779 nan 8.310 nan 0.000 0.547 47 E N 0.032 120.255 120.200 0.039 0.000 2.447 47 E HA 0.077 4.427 4.350 -0.001 0.000 0.195 47 E C -0.106 176.532 176.600 0.063 0.000 1.028 47 E CA 0.054 56.474 56.400 0.034 0.000 0.876 47 E CB 0.256 29.968 29.700 0.021 0.000 0.885 47 E HN 0.524 nan 8.360 nan 0.000 0.500 48 E N 0.645 120.922 120.200 0.129 0.000 2.349 48 E HA 0.039 4.388 4.350 -0.001 0.000 0.262 48 E C 0.667 177.380 176.600 0.188 0.000 1.088 48 E CA 0.348 56.856 56.400 0.180 0.000 0.899 48 E CB 0.990 30.836 29.700 0.244 0.000 1.044 48 E HN 0.023 nan 8.360 nan 0.000 0.420 49 T N -0.016 114.616 114.554 0.131 0.000 2.980 49 T HA 0.183 4.533 4.350 -0.001 0.000 0.252 49 T C 0.683 175.416 174.700 0.056 0.000 0.962 49 T CA -0.355 61.771 62.100 0.044 0.000 0.932 49 T CB -0.285 68.599 68.868 0.027 0.000 1.188 49 T HN 0.351 nan 8.240 nan 0.000 0.500 50 N N 2.725 121.501 118.700 0.126 0.000 2.374 50 N HA 0.026 4.766 4.740 -0.001 0.000 0.241 50 N C 1.541 177.161 175.510 0.183 0.000 1.262 50 N CA 0.899 54.033 53.050 0.140 0.000 0.880 50 N CB 1.482 40.049 38.487 0.133 0.000 1.105 50 N HN 0.406 nan 8.380 nan 0.000 0.438 51 S N 0.114 115.906 115.700 0.154 0.000 2.474 51 S HA -0.000 4.469 4.470 -0.001 0.000 0.235 51 S C 0.372 175.162 174.600 0.316 0.000 0.997 51 S CA 0.196 58.461 58.200 0.108 0.000 0.949 51 S CB -0.001 63.215 63.200 0.026 0.000 0.766 51 S HN 0.374 nan 8.310 nan 0.000 0.517 52 S N 2.473 118.332 115.700 0.265 0.000 2.461 52 S HA 0.529 4.998 4.470 -0.001 0.000 0.322 52 S C -0.836 173.836 174.600 0.120 0.000 1.063 52 S CA -0.724 57.584 58.200 0.180 0.000 1.120 52 S CB 1.105 64.332 63.200 0.046 0.000 0.968 52 S HN 0.468 nan 8.310 nan 0.000 0.467 53 L N 5.281 126.470 121.223 -0.058 0.000 2.268 53 L HA 0.470 4.810 4.340 -0.001 0.000 0.289 53 L C -0.301 176.338 176.870 -0.385 0.000 1.064 53 L CA -0.202 54.406 54.840 -0.387 0.000 0.824 53 L CB -0.221 41.048 42.059 -1.317 0.000 1.202 53 L HN 0.372 nan 8.230 nan 0.000 0.433 54 N N 5.551 124.110 118.700 -0.235 0.000 2.483 54 N HA 0.442 5.181 4.740 -0.001 0.000 0.269 54 N C -0.769 174.599 175.510 -0.236 0.000 1.209 54 N CA -0.085 52.836 53.050 -0.216 0.000 0.969 54 N CB 1.694 40.097 38.487 -0.140 0.000 1.173 54 N HN 0.586 nan 8.380 nan 0.000 0.475 55 I N 1.595 122.033 120.570 -0.219 0.000 2.497 55 I HA 0.211 4.380 4.170 -0.001 0.000 0.284 55 I C 0.060 176.088 176.117 -0.149 0.000 1.060 55 I CA -0.610 60.570 61.300 -0.200 0.000 1.071 55 I CB 1.623 39.476 38.000 -0.245 0.000 1.216 55 I HN 0.085 nan 8.210 nan 0.000 0.442 56 V N 4.235 124.076 119.914 -0.122 0.000 3.653 56 V HA 0.278 4.397 4.120 -0.001 0.000 0.281 56 V C 0.709 176.744 176.094 -0.098 0.000 1.132 56 V CA -1.086 61.152 62.300 -0.102 0.000 0.915 56 V CB 0.540 32.311 31.823 -0.087 0.000 1.241 56 V HN 0.665 nan 8.190 nan 0.000 0.441 57 N N 2.041 120.686 118.700 -0.092 0.000 1.754 57 N HA -0.134 4.606 4.740 -0.001 0.000 0.295 57 N C 0.238 175.689 175.510 -0.100 0.000 1.315 57 N CA 0.811 53.803 53.050 -0.097 0.000 0.950 57 N CB -0.387 38.044 38.487 -0.093 0.000 1.311 57 N HN 0.876 nan 8.380 nan 0.000 0.479 58 A N 3.520 126.284 122.820 -0.093 0.000 2.524 58 A HA -0.025 4.295 4.320 -0.001 0.000 0.271 58 A C 0.621 178.147 177.584 -0.096 0.000 1.097 58 A CA 0.348 52.342 52.037 -0.072 0.000 0.791 58 A CB 0.034 19.016 19.000 -0.031 0.000 1.028 58 A HN 0.471 nan 8.150 nan 0.000 0.518 59 K N 2.484 122.830 120.400 -0.090 0.000 2.138 59 K HA 0.399 4.719 4.320 -0.001 0.000 0.263 59 K C 0.166 176.768 176.600 0.004 0.000 0.965 59 K CA -0.565 55.635 56.287 -0.145 0.000 0.868 59 K CB 1.082 33.519 32.500 -0.104 0.000 1.083 59 K HN 0.634 nan 8.250 nan 0.000 0.443 60 F N 1.415 121.367 119.950 0.003 0.000 2.176 60 F HA -0.301 4.225 4.527 -0.001 0.000 0.301 60 F C 1.567 177.369 175.800 0.003 0.000 1.071 60 F CA 0.786 58.783 58.000 -0.004 0.000 1.289 60 F CB -0.032 38.967 39.000 -0.001 0.000 1.028 60 F HN 0.631 nan 8.300 nan 0.000 0.494 61 E N 0.143 120.458 120.200 0.192 0.000 2.268 61 E HA -0.156 4.193 4.350 -0.001 0.000 0.195 61 E C 1.445 178.157 176.600 0.187 0.000 0.995 61 E CA 1.057 57.546 56.400 0.148 0.000 0.836 61 E CB -0.483 29.281 29.700 0.107 0.000 0.763 61 E HN 0.374 nan 8.360 nan 0.000 0.491 62 D N 0.269 120.739 120.400 0.117 0.000 2.264 62 D HA -0.024 4.616 4.640 -0.001 0.000 0.208 62 D C 0.102 176.472 176.300 0.117 0.000 0.966 62 D CA 0.473 54.505 54.000 0.054 0.000 0.864 62 D CB -0.172 40.618 40.800 -0.016 0.000 0.933 62 D HN -0.040 nan 8.370 nan 0.000 0.499 63 S N 0.203 115.956 115.700 0.088 0.000 2.525 63 S HA 0.458 4.927 4.470 -0.001 0.000 0.285 63 S C 0.735 175.276 174.600 -0.098 0.000 1.283 63 S CA 0.162 58.343 58.200 -0.031 0.000 1.072 63 S CB 1.215 64.396 63.200 -0.032 0.000 0.867 63 S HN 0.434 nan 8.310 nan 0.000 0.492 64 G N 1.877 110.420 108.800 -0.427 0.000 2.323 64 G HA2 0.313 4.273 3.960 -0.001 0.000 0.291 64 G HA3 0.313 4.273 3.960 -0.001 0.000 0.291 64 G C -1.866 172.726 174.900 -0.513 0.000 1.278 64 G CA -0.826 43.969 45.100 -0.509 0.000 0.860 64 G HN 0.577 nan 8.290 nan 0.000 0.504 65 E N -0.097 120.024 120.200 -0.131 0.000 2.133 65 E HA 0.618 4.967 4.350 -0.001 0.000 0.274 65 E C -1.275 175.360 176.600 0.058 0.000 0.930 65 E CA -0.551 55.918 56.400 0.115 0.000 0.770 65 E CB 0.951 30.774 29.700 0.205 0.000 1.104 65 E HN 0.381 nan 8.360 nan 0.000 0.403 66 Y N 2.582 122.958 120.300 0.126 0.000 2.650 66 Y HA 0.505 5.055 4.550 -0.001 0.000 0.331 66 Y C -0.152 175.877 175.900 0.216 0.000 1.082 66 Y CA -0.665 57.539 58.100 0.172 0.000 1.171 66 Y CB 1.837 40.334 38.460 0.062 0.000 1.326 66 Y HN 0.466 nan 8.280 nan 0.000 0.513 67 K N -0.531 120.194 120.400 0.542 0.000 2.639 67 K HA 0.681 5.001 4.320 -0.001 0.000 0.279 67 K C -1.890 175.040 176.600 0.550 0.000 0.976 67 K CA -0.899 55.654 56.287 0.442 0.000 0.861 67 K CB 0.915 33.568 32.500 0.254 0.000 1.436 67 K HN 0.790 nan 8.250 nan 0.000 0.400 68 c N -0.486 118.263 118.600 0.247 0.000 2.802 68 c HA 0.833 5.402 4.570 -0.001 0.000 0.307 68 c C -0.932 173.065 174.090 -0.155 0.000 1.222 68 c CA -0.419 55.843 56.329 -0.112 0.000 1.580 68 c CB 1.435 43.540 42.510 -0.676 0.000 2.119 68 c HN 1.018 nan 8.230 nan 0.000 0.479 69 Q N 1.255 120.926 119.800 -0.215 0.000 2.377 69 Q HA 0.488 4.828 4.340 -0.001 0.000 0.279 69 Q C -1.293 174.551 176.000 -0.260 0.000 1.049 69 Q CA -0.408 55.283 55.803 -0.186 0.000 0.825 69 Q CB 1.803 30.553 28.738 0.019 0.000 1.401 69 Q HN 0.963 nan 8.270 nan 0.000 0.404 70 H N 1.164 120.226 119.070 -0.013 0.000 2.748 70 H HA 0.119 4.675 4.556 -0.001 0.000 0.288 70 H C 0.362 175.702 175.328 0.020 0.000 1.539 70 H CA -0.330 55.720 56.048 0.004 0.000 1.577 70 H CB 0.939 30.727 29.762 0.044 0.000 1.721 70 H HN 0.713 nan 8.280 nan 0.000 0.869 71 Q N 0.353 120.268 119.800 0.190 0.000 2.061 71 Q HA -0.162 4.177 4.340 -0.001 0.000 0.204 71 Q C 0.726 176.774 176.000 0.079 0.000 0.984 71 Q CA 1.750 57.612 55.803 0.097 0.000 0.846 71 Q CB 0.211 28.986 28.738 0.061 0.000 0.902 71 Q HN 0.577 nan 8.270 nan 0.000 0.421 72 Q N -0.113 119.739 119.800 0.087 0.000 2.719 72 Q HA 0.418 4.757 4.340 -0.001 0.000 0.376 72 Q C -1.753 174.290 176.000 0.072 0.000 0.856 72 Q CA -0.387 55.453 55.803 0.062 0.000 1.038 72 Q CB 0.795 29.558 28.738 0.041 0.000 1.418 72 Q HN 0.072 nan 8.270 nan 0.000 0.395 73 V N 0.990 120.953 119.914 0.083 0.000 2.971 73 V HA 0.408 4.527 4.120 -0.001 0.000 0.309 73 V C -0.474 175.638 176.094 0.029 0.000 1.130 73 V CA -1.229 61.114 62.300 0.072 0.000 0.964 73 V CB 2.193 34.092 31.823 0.127 0.000 1.029 73 V HN 0.424 nan 8.190 nan 0.000 0.427 74 N N 2.976 121.683 118.700 0.012 0.000 2.470 74 N HA 0.162 4.902 4.740 -0.001 0.000 0.268 74 N C 0.129 175.619 175.510 -0.033 0.000 1.136 74 N CA -0.268 52.774 53.050 -0.013 0.000 0.961 74 N CB 0.805 39.285 38.487 -0.012 0.000 1.067 74 N HN 0.909 nan 8.380 nan 0.000 0.468 75 E N 0.172 120.335 120.200 -0.061 0.000 2.604 75 E HA -0.059 4.291 4.350 -0.001 0.000 0.267 75 E C 0.037 176.609 176.600 -0.047 0.000 0.970 75 E CA -0.014 56.340 56.400 -0.076 0.000 0.956 75 E CB 0.107 29.705 29.700 -0.169 0.000 0.939 75 E HN 0.554 nan 8.360 nan 0.000 0.465 76 S N 2.678 118.362 115.700 -0.026 0.000 2.584 76 S HA -0.009 4.460 4.470 -0.001 0.000 0.270 76 S C 0.237 174.852 174.600 0.025 0.000 1.346 76 S CA -0.833 57.369 58.200 0.002 0.000 1.018 76 S CB 0.818 64.029 63.200 0.017 0.000 0.899 76 S HN 0.524 nan 8.310 nan 0.000 0.542 77 E N 2.629 122.848 120.200 0.032 0.000 2.292 77 E HA 0.203 4.553 4.350 -0.001 0.000 0.265 77 E C -2.025 174.620 176.600 0.075 0.000 1.093 77 E CA -1.545 54.880 56.400 0.042 0.000 0.922 77 E CB -0.417 29.306 29.700 0.038 0.000 1.001 77 E HN 0.491 nan 8.360 nan 0.000 0.444 78 P HA -0.105 nan 4.420 nan 0.000 0.269 78 P C -0.540 176.851 177.300 0.153 0.000 1.200 78 P CA 0.226 63.408 63.100 0.136 0.000 0.779 78 P CB 0.536 32.309 31.700 0.122 0.000 0.841 79 V N 1.943 121.976 119.914 0.198 0.000 2.789 79 V HA 0.317 4.437 4.120 -0.001 0.000 0.311 79 V C -1.010 175.238 176.094 0.256 0.000 1.073 79 V CA -0.586 61.827 62.300 0.188 0.000 0.921 79 V CB 1.928 33.825 31.823 0.123 0.000 1.009 79 V HN 0.385 nan 8.190 nan 0.000 0.426 80 Y N 4.212 124.589 120.300 0.130 0.000 2.342 80 Y HA 0.741 5.290 4.550 -0.001 0.000 0.334 80 Y C -0.620 175.363 175.900 0.138 0.000 1.067 80 Y CA -0.634 57.553 58.100 0.145 0.000 1.128 80 Y CB 1.746 40.267 38.460 0.102 0.000 1.200 80 Y HN 0.583 nan 8.280 nan 0.000 0.464 81 L N 5.865 126.922 121.223 -0.278 0.000 2.333 81 L HA 0.515 4.854 4.340 -0.001 0.000 0.280 81 L C -1.140 175.618 176.870 -0.187 0.000 1.004 81 L CA -0.393 54.378 54.840 -0.116 0.000 0.820 81 L CB 1.625 43.635 42.059 -0.081 0.000 1.247 81 L HN 0.728 nan 8.230 nan 0.000 0.416 82 E N 3.406 123.639 120.200 0.055 0.000 2.199 82 E HA 0.627 4.976 4.350 -0.001 0.000 0.269 82 E C -1.648 174.930 176.600 -0.036 0.000 0.899 82 E CA -0.782 55.628 56.400 0.016 0.000 0.772 82 E CB 2.034 31.818 29.700 0.139 0.000 1.155 82 E HN 0.515 nan 8.360 nan 0.000 0.408 83 V N 4.567 124.372 119.914 -0.181 0.000 2.581 83 V HA 0.525 4.644 4.120 -0.001 0.000 0.303 83 V C -0.762 175.212 176.094 -0.200 0.000 1.041 83 V CA -0.527 61.777 62.300 0.006 0.000 0.907 83 V CB 0.997 32.934 31.823 0.190 0.000 0.994 83 V HN 0.540 nan 8.190 nan 0.000 0.442 84 F N 1.218 121.356 119.950 0.313 0.000 2.603 84 F HA 0.689 5.215 4.527 -0.001 0.000 0.317 84 F C 0.255 176.471 175.800 0.692 0.000 1.066 84 F CA -0.710 57.523 58.000 0.388 0.000 0.941 84 F CB 2.269 41.447 39.000 0.297 0.000 1.291 84 F HN 0.365 nan 8.300 nan 0.000 0.472 85 S N 1.566 117.722 115.700 0.760 0.000 2.756 85 S HA 0.621 5.091 4.470 -0.001 0.000 0.303 85 S C -1.645 173.166 174.600 0.353 0.000 1.135 85 S CA -0.234 58.342 58.200 0.626 0.000 1.066 85 S CB 0.477 63.930 63.200 0.421 0.000 1.008 85 S HN 0.734 nan 8.310 nan 0.000 0.482 86 D N 2.346 122.894 120.400 0.246 0.000 2.807 86 D HA 0.116 4.755 4.640 -0.001 0.000 0.279 86 D C 0.101 176.405 176.300 0.007 0.000 1.247 86 D CA -0.462 53.611 54.000 0.122 0.000 0.749 86 D CB 0.475 41.514 40.800 0.398 0.000 1.264 86 D HN 0.509 nan 8.370 nan 0.000 0.421 87 W N 0.589 121.884 121.300 -0.008 0.000 2.378 87 W HA 0.136 4.796 4.660 -0.001 0.000 0.313 87 W C 0.666 177.286 176.519 0.169 0.000 1.197 87 W CA 0.753 58.034 57.345 -0.106 0.000 1.304 87 W CB 0.208 29.360 29.460 -0.513 0.000 1.148 87 W HN 0.165 nan 8.180 nan 0.000 0.494 88 L N 0.665 122.159 121.223 0.450 0.000 2.386 88 L HA 0.433 4.773 4.340 -0.001 0.000 0.271 88 L C -0.954 176.060 176.870 0.240 0.000 0.993 88 L CA -1.006 54.044 54.840 0.350 0.000 0.819 88 L CB 2.086 44.278 42.059 0.222 0.000 1.294 88 L HN -0.319 nan 8.230 nan 0.000 0.414 89 L N 3.689 124.932 121.223 0.032 0.000 2.385 89 L HA 0.539 4.879 4.340 -0.001 0.000 0.273 89 L C -1.163 175.563 176.870 -0.239 0.000 0.990 89 L CA -0.501 54.177 54.840 -0.270 0.000 0.821 89 L CB 1.885 43.485 42.059 -0.765 0.000 1.279 89 L HN 0.459 nan 8.230 nan 0.000 0.412 90 L N 4.737 125.831 121.223 -0.216 0.000 2.283 90 L HA 0.461 4.800 4.340 -0.001 0.000 0.287 90 L C -0.445 176.270 176.870 -0.259 0.000 1.073 90 L CA 0.451 55.199 54.840 -0.153 0.000 0.822 90 L CB 0.612 42.656 42.059 -0.024 0.000 1.186 90 L HN 0.710 nan 8.230 nan 0.000 0.436 91 Q N 4.253 123.825 119.800 -0.379 0.000 2.271 91 Q HA 0.766 5.105 4.340 -0.001 0.000 0.258 91 Q C -0.780 174.918 176.000 -0.502 0.000 0.936 91 Q CA -0.656 54.825 55.803 -0.537 0.000 0.909 91 Q CB 1.841 29.972 28.738 -1.011 0.000 1.253 91 Q HN 0.834 nan 8.270 nan 0.000 0.440 92 A N 1.193 123.876 122.820 -0.228 0.000 2.365 92 A HA 0.451 4.770 4.320 -0.001 0.000 0.318 92 A C 0.826 178.568 177.584 0.263 0.000 1.091 92 A CA -0.492 51.519 52.037 -0.043 0.000 0.763 92 A CB 1.229 20.217 19.000 -0.020 0.000 1.248 92 A HN 0.873 nan 8.150 nan 0.000 0.442 93 S N 1.726 117.700 115.700 0.456 0.000 2.365 93 S HA 0.132 4.602 4.470 -0.001 0.000 0.221 93 S C 0.975 175.716 174.600 0.235 0.000 1.037 93 S CA 1.378 59.862 58.200 0.474 0.000 1.060 93 S CB -0.435 63.017 63.200 0.420 0.000 0.974 93 S HN 2.132 nan 8.310 nan 0.000 0.427 94 A N 0.014 122.934 122.820 0.168 0.000 2.454 94 A HA 0.703 5.023 4.320 -0.001 0.000 0.302 94 A C 0.335 177.974 177.584 0.092 0.000 1.079 94 A CA -0.659 51.445 52.037 0.112 0.000 0.731 94 A CB 1.227 20.280 19.000 0.088 0.000 1.299 94 A HN 0.310 nan 8.150 nan 0.000 0.413 95 E N -0.223 120.028 120.200 0.085 0.000 2.340 95 E HA 0.153 4.503 4.350 -0.001 0.000 0.194 95 E C -0.447 176.194 176.600 0.069 0.000 0.996 95 E CA 0.678 57.124 56.400 0.076 0.000 0.869 95 E CB 0.552 30.303 29.700 0.085 0.000 0.835 95 E HN 0.415 nan 8.360 nan 0.000 0.493 96 V N 1.854 121.806 119.914 0.063 0.000 2.531 96 V HA 0.351 4.471 4.120 -0.001 0.000 0.301 96 V C -0.277 175.847 176.094 0.049 0.000 1.034 96 V CA -0.846 61.487 62.300 0.055 0.000 0.865 96 V CB 1.867 33.720 31.823 0.050 0.000 0.995 96 V HN -0.169 nan 8.190 nan 0.000 0.424 97 V N 3.919 123.859 119.914 0.044 0.000 2.962 97 V HA 0.544 4.664 4.120 -0.001 0.000 0.313 97 V C -0.285 175.827 176.094 0.030 0.000 1.099 97 V CA -0.867 61.455 62.300 0.037 0.000 0.971 97 V CB 2.455 34.298 31.823 0.032 0.000 1.028 97 V HN 0.737 nan 8.190 nan 0.000 0.430 98 M N 2.064 121.680 119.600 0.027 0.000 2.120 98 M HA 0.310 4.790 4.480 -0.001 0.000 0.354 98 M C 0.350 176.660 176.300 0.018 0.000 1.287 98 M CA 0.061 55.375 55.300 0.022 0.000 1.103 98 M CB 0.345 32.958 32.600 0.021 0.000 1.623 98 M HN 0.854 nan 8.290 nan 0.000 0.471 99 E N 1.317 121.527 120.200 0.017 0.000 2.900 99 E HA 0.009 4.359 4.350 -0.001 0.000 0.259 99 E C 1.043 177.648 176.600 0.010 0.000 0.918 99 E CA 1.363 57.771 56.400 0.013 0.000 0.960 99 E CB 0.300 30.007 29.700 0.013 0.000 0.908 99 E HN 0.950 nan 8.360 nan 0.000 0.511 100 G N 3.354 112.156 108.800 0.005 0.000 2.284 100 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.216 100 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.216 100 G C 0.287 175.188 174.900 0.001 0.000 1.009 100 G CA -0.013 45.088 45.100 0.003 0.000 0.625 100 G HN 0.515 nan 8.290 nan 0.000 0.501 101 Q N 1.442 121.246 119.800 0.005 0.000 2.526 101 Q HA 0.441 4.781 4.340 -0.001 0.000 0.207 101 Q C -2.131 173.864 176.000 -0.008 0.000 1.078 101 Q CA -1.034 54.776 55.803 0.011 0.000 1.041 101 Q CB 0.383 29.136 28.738 0.024 0.000 1.228 101 Q HN 0.428 nan 8.270 nan 0.000 0.603 102 P HA 0.349 nan 4.420 nan 0.000 0.290 102 P C -1.158 176.095 177.300 -0.078 0.000 1.275 102 P CA -0.550 62.518 63.100 -0.053 0.000 0.841 102 P CB 1.155 32.913 31.700 0.096 0.000 1.042 103 L N 3.457 124.482 121.223 -0.330 0.000 2.439 103 L HA 0.558 4.897 4.340 -0.001 0.000 0.270 103 L C -1.671 174.907 176.870 -0.487 0.000 0.972 103 L CA -0.438 54.259 54.840 -0.238 0.000 0.836 103 L CB 0.993 42.948 42.059 -0.173 0.000 1.255 103 L HN 0.134 nan 8.230 nan 0.000 0.404 104 F N 5.601 125.552 119.950 0.001 0.000 2.477 104 F HA 0.616 5.143 4.527 -0.001 0.000 0.335 104 F C -0.464 175.303 175.800 -0.056 0.000 1.130 104 F CA -0.630 57.374 58.000 0.007 0.000 0.948 104 F CB 1.489 40.577 39.000 0.146 0.000 1.154 104 F HN 0.164 nan 8.300 nan 0.000 0.439 105 L N 3.634 124.812 121.223 -0.075 0.000 2.334 105 L HA 0.708 5.048 4.340 -0.001 0.000 0.273 105 L C -0.319 176.420 176.870 -0.218 0.000 1.013 105 L CA -0.948 53.761 54.840 -0.220 0.000 0.816 105 L CB 2.410 44.264 42.059 -0.341 0.000 1.278 105 L HN 0.610 nan 8.230 nan 0.000 0.431 106 R N 1.322 121.659 120.500 -0.272 0.000 2.533 106 R HA 0.337 4.676 4.340 -0.001 0.000 0.288 106 R C -1.551 174.707 176.300 -0.070 0.000 1.039 106 R CA -0.520 55.458 56.100 -0.203 0.000 0.909 106 R CB 1.953 31.924 30.300 -0.547 0.000 1.195 106 R HN 0.733 nan 8.270 nan 0.000 0.438 107 c N 4.936 123.597 118.600 0.100 0.000 2.289 107 c HA 0.318 4.888 4.570 -0.001 0.000 0.340 107 c C -0.248 173.848 174.090 0.011 0.000 1.152 107 c CA -0.251 56.079 56.329 0.002 0.000 1.650 107 c CB -1.272 41.139 42.510 -0.165 0.000 2.203 107 c HN 0.752 nan 8.230 nan 0.000 0.511 108 H N 3.113 122.095 119.070 -0.147 0.000 2.562 108 H HA 0.529 5.085 4.556 -0.001 0.000 0.314 108 H C 0.613 175.977 175.328 0.059 0.000 1.079 108 H CA 0.921 56.896 56.048 -0.122 0.000 1.349 108 H CB 1.087 30.674 29.762 -0.291 0.000 1.432 108 H HN 0.808 nan 8.280 nan 0.000 0.479 109 G N 3.742 112.401 108.800 -0.234 0.000 2.562 109 G HA2 0.073 4.032 3.960 -0.001 0.000 0.275 109 G HA3 0.073 4.032 3.960 -0.001 0.000 0.275 109 G C -0.800 174.051 174.900 -0.081 0.000 1.196 109 G CA -0.825 44.242 45.100 -0.054 0.000 0.908 109 G HN 0.646 nan 8.290 nan 0.000 0.524 110 W N 0.665 121.884 121.300 -0.134 0.000 2.237 110 W HA 0.369 5.028 4.660 -0.001 0.000 0.335 110 W C 0.687 176.778 176.519 -0.713 0.000 1.230 110 W CA -0.755 56.258 57.345 -0.553 0.000 1.253 110 W CB 0.315 29.320 29.460 -0.758 0.000 1.129 110 W HN 0.726 nan 8.180 nan 0.000 0.590 111 R N 3.672 123.320 120.500 -1.420 0.000 3.610 111 R HA -0.339 4.001 4.340 -0.001 0.000 0.274 111 R C 0.733 176.607 176.300 -0.711 0.000 1.123 111 R CA 1.095 56.520 56.100 -1.124 0.000 0.747 111 R CB -1.701 27.785 30.300 -1.358 0.000 1.149 111 R HN 0.672 nan 8.270 nan 0.000 0.471 112 N N -0.838 117.583 118.700 -0.465 0.000 2.696 112 N HA -0.221 4.519 4.740 -0.001 0.000 0.249 112 N C 0.059 175.505 175.510 -0.108 0.000 1.090 112 N CA 1.477 54.396 53.050 -0.218 0.000 0.716 112 N CB -0.455 37.974 38.487 -0.097 0.000 1.020 112 N HN 0.384 nan 8.380 nan 0.000 0.548 113 W N 0.461 121.657 121.300 -0.174 0.000 1.624 113 W HA 0.236 4.896 4.660 -0.000 0.000 0.380 113 W C 0.927 177.308 176.519 -0.230 0.000 1.766 113 W CA 0.236 57.452 57.345 -0.214 0.000 1.952 113 W CB -0.221 29.060 29.460 -0.298 0.000 1.468 113 W HN 0.045 nan 8.180 nan 0.000 0.784 114 D N 0.087 120.472 120.400 -0.025 0.000 2.278 114 D HA 0.343 4.983 4.640 -0.001 0.000 0.245 114 D C -0.861 175.226 176.300 -0.355 0.000 1.052 114 D CA -0.296 53.565 54.000 -0.231 0.000 0.834 114 D CB 2.236 42.869 40.800 -0.278 0.000 1.194 114 D HN -0.206 nan 8.370 nan 0.000 0.481 115 V N 2.894 122.564 119.914 -0.407 0.000 2.581 115 V HA 0.443 4.562 4.120 -0.001 0.000 0.303 115 V C -0.644 175.116 176.094 -0.557 0.000 1.041 115 V CA -0.684 61.424 62.300 -0.320 0.000 0.907 115 V CB 1.052 32.802 31.823 -0.122 0.000 0.994 115 V HN 0.433 nan 8.190 nan 0.000 0.442 116 Y N 0.746 120.973 120.300 -0.122 0.000 2.630 116 Y HA 0.496 5.046 4.550 -0.001 0.000 0.337 116 Y C 0.722 176.532 175.900 -0.151 0.000 1.051 116 Y CA -1.397 56.547 58.100 -0.260 0.000 1.121 116 Y CB 1.224 39.414 38.460 -0.450 0.000 1.299 116 Y HN 0.525 nan 8.280 nan 0.000 0.498 117 K N 0.399 120.801 120.400 0.004 0.000 3.278 117 K HA -0.153 4.166 4.320 -0.001 0.000 0.270 117 K C -1.206 175.510 176.600 0.194 0.000 0.955 117 K CA 0.049 56.444 56.287 0.181 0.000 0.723 117 K CB -1.248 31.400 32.500 0.248 0.000 1.382 117 K HN 0.293 nan 8.250 nan 0.000 0.461 118 V N 1.743 121.699 119.914 0.070 0.000 2.607 118 V HA 0.405 4.525 4.120 -0.001 0.000 0.289 118 V C 0.522 176.731 176.094 0.190 0.000 1.053 118 V CA -0.096 62.252 62.300 0.081 0.000 0.996 118 V CB 1.191 33.012 31.823 -0.004 0.000 0.995 118 V HN 0.217 nan 8.190 nan 0.000 0.476 119 I N 4.711 125.383 120.570 0.170 0.000 2.571 119 I HA 0.407 4.577 4.170 -0.001 0.000 0.289 119 I C -1.293 174.917 176.117 0.155 0.000 1.115 119 I CA -0.530 60.920 61.300 0.250 0.000 1.045 119 I CB 1.951 40.153 38.000 0.337 0.000 1.238 119 I HN 0.419 nan 8.210 nan 0.000 0.424 120 Y N 4.622 125.053 120.300 0.218 0.000 2.352 120 Y HA 0.568 5.117 4.550 -0.001 0.000 0.326 120 Y C -0.781 175.177 175.900 0.096 0.000 1.166 120 Y CA -0.253 57.977 58.100 0.215 0.000 1.182 120 Y CB 1.273 39.849 38.460 0.192 0.000 1.216 120 Y HN 0.302 nan 8.280 nan 0.000 0.474 121 Y N 1.294 121.525 120.300 -0.115 0.000 2.406 121 Y HA 0.402 4.951 4.550 -0.001 0.000 0.340 121 Y C -0.383 175.333 175.900 -0.307 0.000 0.975 121 Y CA -1.657 56.225 58.100 -0.364 0.000 1.056 121 Y CB 2.016 39.863 38.460 -1.022 0.000 1.210 121 Y HN 0.353 nan 8.280 nan 0.000 0.448 122 K N 3.225 123.537 120.400 -0.147 0.000 2.450 122 K HA 0.280 4.600 4.320 -0.001 0.000 0.257 122 K C -1.069 175.402 176.600 -0.215 0.000 0.953 122 K CA -0.367 55.678 56.287 -0.404 0.000 0.844 122 K CB 0.704 32.847 32.500 -0.594 0.000 1.103 122 K HN 0.778 nan 8.250 nan 0.000 0.429 123 D N 3.707 124.014 120.400 -0.155 0.000 2.705 123 D HA -0.174 4.466 4.640 -0.001 0.000 0.240 123 D C 0.674 176.993 176.300 0.032 0.000 1.137 123 D CA 1.679 55.653 54.000 -0.044 0.000 0.677 123 D CB -1.023 39.734 40.800 -0.072 0.000 1.049 123 D HN 1.126 nan 8.370 nan 0.000 0.427 124 G N -0.532 108.342 108.800 0.123 0.000 2.196 124 G HA2 -0.355 3.605 3.960 -0.001 0.000 0.268 124 G HA3 -0.355 3.605 3.960 -0.001 0.000 0.268 124 G C 0.193 175.210 174.900 0.194 0.000 0.975 124 G CA 0.835 46.060 45.100 0.210 0.000 0.648 124 G HN 0.458 nan 8.290 nan 0.000 0.538 125 E N 0.400 120.645 120.200 0.074 0.000 2.231 125 E HA 0.623 4.973 4.350 -0.001 0.000 0.277 125 E C 0.597 177.084 176.600 -0.189 0.000 0.999 125 E CA 0.117 56.506 56.400 -0.018 0.000 0.827 125 E CB 1.551 31.221 29.700 -0.050 0.000 1.101 125 E HN 0.630 nan 8.360 nan 0.000 0.393 126 A N 2.675 125.301 122.820 -0.324 0.000 2.440 126 A HA 0.185 4.505 4.320 -0.001 0.000 0.251 126 A C 0.427 177.817 177.584 -0.324 0.000 1.089 126 A CA -0.066 51.590 52.037 -0.636 0.000 0.779 126 A CB 0.270 19.006 19.000 -0.441 0.000 1.022 126 A HN 0.534 nan 8.150 nan 0.000 0.492 127 L N 0.988 122.052 121.223 -0.264 0.000 2.675 127 L HA 0.418 4.757 4.340 -0.001 0.000 0.178 127 L C 0.354 177.233 176.870 0.015 0.000 1.135 127 L CA 1.378 56.180 54.840 -0.062 0.000 0.855 127 L CB -0.015 42.067 42.059 0.038 0.000 1.235 127 L HN 0.600 nan 8.230 nan 0.000 0.499 128 K N -1.051 119.424 120.400 0.124 0.000 2.444 128 K HA 0.439 4.758 4.320 -0.001 0.000 0.252 128 K C -1.874 174.869 176.600 0.238 0.000 0.993 128 K CA -0.525 55.861 56.287 0.165 0.000 0.847 128 K CB 2.407 35.101 32.500 0.323 0.000 1.340 128 K HN -0.033 nan 8.250 nan 0.000 0.446 129 Y N 0.041 120.264 120.300 -0.127 0.000 2.479 129 Y HA 0.542 5.092 4.550 -0.001 0.000 0.338 129 Y C -2.132 173.597 175.900 -0.284 0.000 1.055 129 Y CA -0.682 57.378 58.100 -0.065 0.000 1.023 129 Y CB 1.316 39.733 38.460 -0.073 0.000 1.287 129 Y HN 0.682 nan 8.280 nan 0.000 0.447 130 W N 4.323 125.065 121.300 -0.929 0.000 3.042 130 W HA 0.425 5.085 4.660 -0.001 0.000 0.342 130 W C -0.742 175.400 176.519 -0.630 0.000 1.240 130 W CA -0.739 56.208 57.345 -0.663 0.000 1.166 130 W CB 0.441 29.799 29.460 -0.170 0.000 1.469 130 W HN 0.577 nan 8.180 nan 0.000 0.579 131 Y N 0.675 120.950 120.300 -0.041 0.000 2.380 131 Y HA 0.232 4.781 4.550 -0.001 0.000 0.255 131 Y C 0.937 176.963 175.900 0.209 0.000 1.051 131 Y CA 1.244 59.406 58.100 0.103 0.000 1.097 131 Y CB -0.286 38.270 38.460 0.161 0.000 1.034 131 Y HN 0.166 nan 8.280 nan 0.000 0.479 132 E N 3.050 123.467 120.200 0.362 0.000 2.417 132 E HA -0.029 4.321 4.350 -0.001 0.000 0.261 132 E C -0.064 176.550 176.600 0.023 0.000 1.000 132 E CA -0.106 56.367 56.400 0.122 0.000 0.919 132 E CB 0.096 29.927 29.700 0.217 0.000 0.955 132 E HN 0.481 nan 8.360 nan 0.000 0.455 133 N N 2.994 121.625 118.700 -0.114 0.000 2.235 133 N HA -0.084 4.656 4.740 -0.001 0.000 0.231 133 N C -0.117 175.310 175.510 -0.138 0.000 1.330 133 N CA 0.395 53.397 53.050 -0.079 0.000 0.898 133 N CB 0.668 39.101 38.487 -0.090 0.000 1.151 133 N HN 0.537 nan 8.380 nan 0.000 0.472 134 H N -1.821 117.053 119.070 -0.327 0.000 3.199 134 H HA 0.465 5.020 4.556 -0.001 0.000 0.292 134 H C -1.327 173.907 175.328 -0.157 0.000 1.600 134 H CA -0.746 55.016 56.048 -0.477 0.000 1.235 134 H CB 0.993 29.971 29.762 -1.307 0.000 1.839 134 H HN 0.594 nan 8.280 nan 0.000 0.623 135 N N 1.392 119.549 118.700 -0.905 0.000 2.762 135 N HA 0.159 4.899 4.740 -0.001 0.000 0.252 135 N C -0.779 174.506 175.510 -0.375 0.000 1.269 135 N CA -0.400 52.374 53.050 -0.459 0.000 0.799 135 N CB 1.107 39.385 38.487 -0.349 0.000 1.173 135 N HN 0.600 nan 8.380 nan 0.000 0.516 136 I N 1.346 121.707 120.570 -0.349 0.000 3.136 136 I HA -0.152 4.018 4.170 -0.001 0.000 0.298 136 I C 0.167 176.157 176.117 -0.212 0.000 1.232 136 I CA 0.936 62.068 61.300 -0.280 0.000 1.379 136 I CB 0.080 37.676 38.000 -0.673 0.000 1.411 136 I HN 0.243 nan 8.210 nan 0.000 0.532 137 S N 7.431 123.067 115.700 -0.105 0.000 2.593 137 S HA 0.721 5.191 4.470 -0.001 0.000 0.297 137 S C -0.573 173.845 174.600 -0.304 0.000 1.112 137 S CA -0.742 57.314 58.200 -0.241 0.000 1.043 137 S CB 1.265 64.414 63.200 -0.086 0.000 1.054 137 S HN 0.584 nan 8.310 nan 0.000 0.516 138 I N 3.315 123.557 120.570 -0.546 0.000 2.512 138 I HA 0.222 4.392 4.170 -0.001 0.000 0.287 138 I C 1.112 176.988 176.117 -0.402 0.000 1.069 138 I CA -0.555 60.526 61.300 -0.364 0.000 1.056 138 I CB 2.398 40.236 38.000 -0.269 0.000 1.229 138 I HN 0.912 nan 8.210 nan 0.000 0.429 139 T N 1.963 116.387 114.554 -0.218 0.000 2.764 139 T HA 0.005 4.355 4.350 -0.001 0.000 0.243 139 T C 0.917 175.565 174.700 -0.086 0.000 1.065 139 T CA 0.497 62.518 62.100 -0.131 0.000 1.219 139 T CB -0.151 68.684 68.868 -0.055 0.000 0.918 139 T HN 0.447 nan 8.240 nan 0.000 0.409 140 N N 2.609 121.275 118.700 -0.056 0.000 2.408 140 N HA 0.415 5.155 4.740 -0.001 0.000 0.257 140 N C -1.047 174.440 175.510 -0.039 0.000 1.064 140 N CA -0.183 52.848 53.050 -0.032 0.000 0.952 140 N CB 1.025 39.501 38.487 -0.018 0.000 1.093 140 N HN 0.663 nan 8.380 nan 0.000 0.490 141 A N 3.450 126.251 122.820 -0.031 0.000 2.274 141 A HA 0.479 4.798 4.320 -0.001 0.000 0.309 141 A C 0.285 177.866 177.584 -0.005 0.000 1.226 141 A CA -0.465 51.557 52.037 -0.024 0.000 0.853 141 A CB 0.340 19.325 19.000 -0.024 0.000 1.146 141 A HN 0.636 nan 8.150 nan 0.000 0.518 142 T N 1.467 116.021 114.554 0.001 0.000 2.902 142 T HA 0.246 4.596 4.350 -0.001 0.000 0.280 142 T C 1.378 176.089 174.700 0.018 0.000 0.992 142 T CA -0.200 61.905 62.100 0.008 0.000 1.015 142 T CB 1.678 70.551 68.868 0.009 0.000 1.044 142 T HN 0.600 nan 8.240 nan 0.000 0.520 143 V N 0.963 120.887 119.914 0.018 0.000 2.871 143 V HA -0.051 4.068 4.120 -0.001 0.000 0.256 143 V C 1.823 177.933 176.094 0.027 0.000 1.082 143 V CA 1.660 63.974 62.300 0.023 0.000 1.105 143 V CB -0.582 31.252 31.823 0.019 0.000 0.713 143 V HN 0.841 nan 8.190 nan 0.000 0.473 144 E N -0.232 119.982 120.200 0.022 0.000 2.478 144 E HA -0.124 4.225 4.350 -0.001 0.000 0.198 144 E C 1.601 178.221 176.600 0.033 0.000 1.046 144 E CA 0.866 57.278 56.400 0.020 0.000 0.870 144 E CB -0.106 29.601 29.700 0.011 0.000 0.818 144 E HN 0.601 nan 8.360 nan 0.000 0.527 145 D N 0.348 120.780 120.400 0.053 0.000 2.348 145 D HA -0.006 4.633 4.640 -0.001 0.000 0.216 145 D C 0.006 176.401 176.300 0.158 0.000 0.970 145 D CA 0.422 54.484 54.000 0.104 0.000 0.889 145 D CB 0.126 40.978 40.800 0.086 0.000 0.912 145 D HN 0.006 nan 8.370 nan 0.000 0.524 146 S N 0.189 115.949 115.700 0.102 0.000 2.516 146 S HA 0.462 4.931 4.470 -0.001 0.000 0.282 146 S C 0.666 175.308 174.600 0.071 0.000 1.286 146 S CA -0.166 58.100 58.200 0.110 0.000 1.066 146 S CB 1.565 64.805 63.200 0.068 0.000 0.884 146 S HN 0.369 nan 8.310 nan 0.000 0.491 147 G N 1.333 110.189 108.800 0.093 0.000 2.348 147 G HA2 0.504 4.463 3.960 -0.001 0.000 0.296 147 G HA3 0.504 4.463 3.960 -0.001 0.000 0.296 147 G C -0.978 173.916 174.900 -0.011 0.000 1.258 147 G CA -0.248 44.826 45.100 -0.044 0.000 0.868 147 G HN 0.756 nan 8.290 nan 0.000 0.488 148 T N -1.104 113.383 114.554 -0.111 0.000 2.809 148 T HA 0.720 5.070 4.350 -0.001 0.000 0.296 148 T C -1.164 173.521 174.700 -0.025 0.000 1.015 148 T CA -0.477 61.639 62.100 0.028 0.000 0.954 148 T CB 0.600 69.506 68.868 0.064 0.000 0.950 148 T HN 0.429 nan 8.240 nan 0.000 0.450 149 Y N 2.953 123.321 120.300 0.114 0.000 2.488 149 Y HA 0.726 5.276 4.550 -0.001 0.000 0.325 149 Y C -0.144 175.884 175.900 0.213 0.000 1.204 149 Y CA -0.890 57.282 58.100 0.120 0.000 1.229 149 Y CB 1.383 39.905 38.460 0.103 0.000 1.274 149 Y HN 0.878 nan 8.280 nan 0.000 0.493 150 Y N -1.292 119.192 120.300 0.306 0.000 2.662 150 Y HA 0.606 5.156 4.550 -0.001 0.000 0.334 150 Y C -1.411 174.598 175.900 0.182 0.000 1.185 150 Y CA -2.292 55.905 58.100 0.161 0.000 1.074 150 Y CB 0.278 38.768 38.460 0.050 0.000 1.330 150 Y HN 0.856 nan 8.280 nan 0.000 0.458 151 c N 0.582 119.379 118.600 0.327 0.000 2.848 151 c HA 1.030 5.599 4.570 -0.001 0.000 0.317 151 c C -0.195 174.008 174.090 0.187 0.000 1.260 151 c CA -0.142 56.265 56.329 0.130 0.000 1.656 151 c CB 1.339 43.727 42.510 -0.204 0.000 2.174 151 c HN 1.382 nan 8.230 nan 0.000 0.479 152 T N -0.728 113.913 114.554 0.146 0.000 2.900 152 T HA 0.900 5.249 4.350 -0.001 0.000 0.295 152 T C -0.271 174.508 174.700 0.131 0.000 1.044 152 T CA 0.300 62.493 62.100 0.155 0.000 0.995 152 T CB 1.478 70.456 68.868 0.183 0.000 1.072 152 T HN 2.309 nan 8.240 nan 0.000 0.473 153 G N 0.870 109.753 108.800 0.139 0.000 2.559 153 G HA2 0.547 4.507 3.960 -0.001 0.000 0.291 153 G HA3 0.547 4.507 3.960 -0.001 0.000 0.291 153 G C -1.945 173.055 174.900 0.167 0.000 1.424 153 G CA -1.051 44.127 45.100 0.131 0.000 0.786 153 G HN 0.830 nan 8.290 nan 0.000 0.485 154 K N 0.584 121.076 120.400 0.153 0.000 2.293 154 K HA 0.615 4.935 4.320 -0.001 0.000 0.267 154 K C -0.900 175.832 176.600 0.219 0.000 1.010 154 K CA -0.483 55.909 56.287 0.174 0.000 0.875 154 K CB 1.512 34.089 32.500 0.128 0.000 1.106 154 K HN 0.232 nan 8.250 nan 0.000 0.450 155 V N 6.091 126.199 119.914 0.323 0.000 2.398 155 V HA 0.266 4.385 4.120 -0.001 0.000 0.286 155 V C 0.091 176.355 176.094 0.283 0.000 1.026 155 V CA -0.402 62.025 62.300 0.211 0.000 0.868 155 V CB 0.273 32.229 31.823 0.222 0.000 0.982 155 V HN 1.136 nan 8.190 nan 0.000 0.443 156 W N 1.880 123.212 121.300 0.054 0.000 2.081 156 W HA -0.318 4.341 4.660 -0.001 0.000 0.296 156 W C 1.395 177.927 176.519 0.021 0.000 1.868 156 W CA 1.449 58.780 57.345 -0.024 0.000 2.096 156 W CB -0.817 28.598 29.460 -0.074 0.000 0.942 156 W HN 0.479 nan 8.180 nan 0.000 0.449 157 Q N -0.544 119.450 119.800 0.323 0.000 2.023 157 Q HA 0.428 4.767 4.340 -0.001 0.000 0.221 157 Q C -0.582 175.455 176.000 0.060 0.000 0.806 157 Q CA 0.272 56.161 55.803 0.143 0.000 1.052 157 Q CB 0.785 29.575 28.738 0.087 0.000 1.229 157 Q HN 0.274 nan 8.270 nan 0.000 0.440 158 L N 0.538 121.802 121.223 0.069 0.000 2.354 158 L HA 0.525 4.865 4.340 -0.001 0.000 0.264 158 L C -0.427 176.213 176.870 -0.383 0.000 1.008 158 L CA -0.796 53.917 54.840 -0.212 0.000 0.819 158 L CB 2.179 44.007 42.059 -0.384 0.000 1.339 158 L HN -0.061 nan 8.230 nan 0.000 0.420 159 D N 0.998 121.088 120.400 -0.517 0.000 2.264 159 D HA 0.482 5.122 4.640 -0.001 0.000 0.249 159 D C -1.252 174.608 176.300 -0.735 0.000 1.070 159 D CA 0.217 53.987 54.000 -0.384 0.000 0.912 159 D CB 1.703 42.385 40.800 -0.197 0.000 1.193 159 D HN 0.201 nan 8.370 nan 0.000 0.427 160 Y N -0.350 119.912 120.300 -0.063 0.000 2.534 160 Y HA 0.254 4.803 4.550 -0.001 0.000 0.345 160 Y C 0.111 176.006 175.900 -0.009 0.000 1.031 160 Y CA -1.018 57.038 58.100 -0.072 0.000 1.022 160 Y CB 1.965 40.392 38.460 -0.055 0.000 1.292 160 Y HN 0.234 nan 8.280 nan 0.000 0.459 161 E N 1.258 121.542 120.200 0.139 0.000 2.207 161 E HA 0.633 4.983 4.350 -0.001 0.000 0.270 161 E C -0.947 175.707 176.600 0.089 0.000 0.927 161 E CA -0.747 55.683 56.400 0.049 0.000 0.799 161 E CB 1.319 30.959 29.700 -0.100 0.000 1.172 161 E HN 0.642 nan 8.360 nan 0.000 0.404 162 S N 3.025 118.775 115.700 0.083 0.000 2.654 162 S HA 0.338 4.807 4.470 -0.001 0.000 0.283 162 S C 0.087 174.705 174.600 0.030 0.000 1.180 162 S CA -1.008 57.246 58.200 0.090 0.000 1.021 162 S CB 1.315 64.581 63.200 0.112 0.000 1.018 162 S HN 0.516 nan 8.310 nan 0.000 0.532 163 E N 2.278 122.491 120.200 0.021 0.000 2.418 163 E HA 0.222 4.572 4.350 -0.001 0.000 0.261 163 E C -2.106 174.517 176.600 0.038 0.000 1.070 163 E CA -1.409 54.995 56.400 0.007 0.000 0.931 163 E CB 0.120 29.814 29.700 -0.009 0.000 0.954 163 E HN 0.530 nan 8.360 nan 0.000 0.439 164 P HA 0.213 nan 4.420 nan 0.000 0.284 164 P C -0.819 176.558 177.300 0.129 0.000 1.253 164 P CA -0.556 62.626 63.100 0.135 0.000 0.800 164 P CB 0.907 32.663 31.700 0.094 0.000 0.961 165 L N 3.385 124.716 121.223 0.180 0.000 2.385 165 L HA 0.511 4.850 4.340 -0.001 0.000 0.273 165 L C -0.616 176.369 176.870 0.191 0.000 0.990 165 L CA -0.816 54.116 54.840 0.153 0.000 0.821 165 L CB 1.240 43.371 42.059 0.119 0.000 1.279 165 L HN 0.227 nan 8.230 nan 0.000 0.412 166 N N 4.786 123.572 118.700 0.144 0.000 2.524 166 N HA 0.604 5.343 4.740 -0.001 0.000 0.283 166 N C -1.055 174.547 175.510 0.152 0.000 1.142 166 N CA -0.018 53.117 53.050 0.142 0.000 0.984 166 N CB 1.465 40.010 38.487 0.096 0.000 1.155 166 N HN 0.569 nan 8.380 nan 0.000 0.467 167 I N 0.750 121.423 120.570 0.172 0.000 2.571 167 I HA 0.182 4.352 4.170 -0.001 0.000 0.289 167 I C -0.726 175.466 176.117 0.126 0.000 1.115 167 I CA -0.483 60.910 61.300 0.156 0.000 1.045 167 I CB 2.306 40.434 38.000 0.213 0.000 1.238 167 I HN 0.180 nan 8.210 nan 0.000 0.424 168 T N 5.152 119.760 114.554 0.089 0.000 2.809 168 T HA 0.420 4.769 4.350 -0.001 0.000 0.284 168 T C -0.482 174.253 174.700 0.058 0.000 0.992 168 T CA -0.466 61.676 62.100 0.070 0.000 0.957 168 T CB 2.082 70.983 68.868 0.056 0.000 0.942 168 T HN 0.147 nan 8.240 nan 0.000 0.439 169 V N 5.993 125.940 119.914 0.054 0.000 2.328 169 V HA 0.452 4.572 4.120 -0.001 0.000 0.278 169 V C 0.386 176.500 176.094 0.034 0.000 1.021 169 V CA -0.750 61.576 62.300 0.042 0.000 0.838 169 V CB 0.296 32.143 31.823 0.040 0.000 0.999 169 V HN 0.779 nan 8.190 nan 0.000 0.447 170 I N 3.671 124.259 120.570 0.030 0.000 2.918 170 I HA 0.715 4.884 4.170 -0.001 0.000 0.316 170 I C 0.021 176.150 176.117 0.021 0.000 1.001 170 I CA -0.724 60.591 61.300 0.025 0.000 1.142 170 I CB 1.501 39.515 38.000 0.025 0.000 1.356 170 I HN 0.596 nan 8.210 nan 0.000 0.524 171 K N 0.000 120.411 120.400 0.018 0.000 2.780 171 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 171 K CA 0.000 56.296 56.287 0.015 0.000 0.838 171 K CB 0.000 32.508 32.500 0.014 0.000 1.064 171 K HN 0.000 nan 8.250 nan 0.000 0.543