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_A 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 32.514 32.500 0.024 0.000 1.064 5 P HA 0.302 nan 4.420 nan 0.000 0.279 5 P C -1.460 175.826 177.300 -0.024 0.000 1.252 5 P CA -0.555 62.525 63.100 -0.034 0.000 0.811 5 P CB 1.453 33.073 31.700 -0.133 0.000 1.035 6 K N 1.321 121.707 120.400 -0.023 0.000 2.637 6 K HA 0.321 4.654 4.320 0.022 0.000 0.248 6 K C -1.097 175.506 176.600 0.006 0.000 0.971 6 K CA -0.722 55.565 56.287 -0.000 0.000 0.858 6 K CB 1.466 33.968 32.500 0.004 0.000 1.170 6 K HN 0.158 nan 8.250 nan 0.000 0.443 7 V N 3.742 123.681 119.914 0.042 0.000 2.485 7 V HA 0.073 4.206 4.120 0.022 0.000 0.287 7 V C 0.356 176.461 176.094 0.017 0.000 1.022 7 V CA -0.167 62.176 62.300 0.072 0.000 1.067 7 V CB 0.479 32.386 31.823 0.139 0.000 0.967 7 V HN 0.848 nan 8.190 nan 0.000 0.479 8 S N 6.142 121.836 115.700 -0.010 0.000 2.638 8 S HA 0.870 5.353 4.470 0.022 0.000 0.298 8 S C -0.724 173.820 174.600 -0.094 0.000 1.111 8 S CA -0.932 57.236 58.200 -0.053 0.000 1.027 8 S CB 1.869 65.031 63.200 -0.064 0.000 1.064 8 S HN 0.465 nan 8.310 nan 0.000 0.525 9 L N 0.938 122.086 121.223 -0.126 0.000 2.309 9 L HA 0.677 5.030 4.340 0.022 0.000 0.261 9 L C -0.875 175.873 176.870 -0.204 0.000 1.021 9 L CA -0.876 53.863 54.840 -0.168 0.000 0.823 9 L CB 2.084 44.048 42.059 -0.158 0.000 1.366 9 L HN 0.833 nan 8.230 nan 0.000 0.423 10 N N 0.756 119.323 118.700 -0.221 0.000 2.616 10 N HA 0.372 5.126 4.740 0.022 0.000 0.281 10 N C -2.798 172.572 175.510 -0.234 0.000 1.145 10 N CA -0.809 52.091 53.050 -0.249 0.000 0.919 10 N CB 2.154 40.513 38.487 -0.213 0.000 1.509 10 N HN 0.147 nan 8.380 nan 0.000 0.537 11 P HA 0.077 nan 4.420 nan 0.000 0.271 11 P C -2.006 174.998 177.300 -0.494 0.000 1.228 11 P CA -0.690 62.139 63.100 -0.452 0.000 0.797 11 P CB 0.444 31.875 31.700 -0.448 0.000 0.914 12 P HA -0.046 nan 4.420 nan 0.000 0.222 12 P C -0.408 176.738 177.300 -0.257 0.000 1.153 12 P CA 0.568 63.323 63.100 -0.575 0.000 0.798 12 P CB -0.087 31.124 31.700 -0.814 0.000 0.796 13 W N 2.797 124.017 121.300 -0.133 0.000 2.613 13 W HA -0.018 4.655 4.660 0.021 0.000 0.342 13 W C 1.114 177.576 176.519 -0.095 0.000 1.416 13 W CA -0.859 56.411 57.345 -0.126 0.000 1.335 13 W CB -0.394 28.954 29.460 -0.187 0.000 1.396 13 W HN 0.114 nan 8.180 nan 0.000 0.572 14 N N 3.311 122.142 118.700 0.217 0.000 2.279 14 N HA 0.070 4.823 4.740 0.022 0.000 0.226 14 N C -0.360 175.244 175.510 0.158 0.000 1.126 14 N CA -0.212 52.916 53.050 0.129 0.000 0.846 14 N CB 0.252 38.808 38.487 0.116 0.000 1.050 14 N HN 0.501 nan 8.380 nan 0.000 0.502 15 R N 1.174 121.768 120.500 0.156 0.000 2.521 15 R HA 0.454 4.807 4.340 0.022 0.000 0.295 15 R C -0.600 175.769 176.300 0.115 0.000 1.183 15 R CA -0.524 55.709 56.100 0.222 0.000 0.957 15 R CB 1.277 31.649 30.300 0.121 0.000 1.171 15 R HN 0.229 nan 8.270 nan 0.000 0.494 16 I N -1.744 118.939 120.570 0.188 0.000 2.846 16 I HA 0.569 4.752 4.170 0.022 0.000 0.307 16 I C -0.133 176.115 176.117 0.219 0.000 1.053 16 I CA -1.185 60.166 61.300 0.086 0.000 1.050 16 I CB 1.500 39.533 38.000 0.055 0.000 1.239 16 I HN 0.213 nan 8.210 nan 0.000 0.439 17 F N 1.326 121.350 119.950 0.122 0.000 2.456 17 F HA 0.224 4.764 4.527 0.021 0.000 0.306 17 F C 1.016 176.813 175.800 -0.004 0.000 1.278 17 F CA -0.479 57.555 58.000 0.056 0.000 1.264 17 F CB 0.546 39.398 39.000 -0.247 0.000 1.253 17 F HN 0.500 nan 8.300 nan 0.000 0.554 18 K N 0.300 120.815 120.400 0.192 0.000 2.258 18 K HA 0.356 4.689 4.320 0.022 0.000 0.284 18 K C 0.485 176.999 176.600 -0.144 0.000 1.051 18 K CA 0.688 56.996 56.287 0.035 0.000 0.923 18 K CB 0.614 33.161 32.500 0.078 0.000 1.046 18 K HN 0.790 nan 8.250 nan 0.000 0.474 19 G N 2.823 111.549 108.800 -0.123 0.000 2.213 19 G HA2 -0.235 3.738 3.960 0.022 0.000 0.236 19 G HA3 -0.235 3.738 3.960 0.022 0.000 0.236 19 G C -0.297 174.526 174.900 -0.129 0.000 0.991 19 G CA 0.014 45.027 45.100 -0.145 0.000 0.629 19 G HN 0.658 nan 8.290 nan 0.000 0.517 20 E N 0.968 121.107 120.200 -0.101 0.000 2.349 20 E HA 0.452 4.815 4.350 0.022 0.000 0.262 20 E C -0.291 176.261 176.600 -0.080 0.000 1.088 20 E CA -0.542 55.809 56.400 -0.081 0.000 0.899 20 E CB 0.491 30.170 29.700 -0.034 0.000 1.044 20 E HN 0.362 nan 8.360 nan 0.000 0.420 21 N N 0.772 119.420 118.700 -0.086 0.000 2.361 21 N HA 0.419 5.172 4.740 0.022 0.000 0.302 21 N C -1.222 174.219 175.510 -0.116 0.000 1.074 21 N CA -0.519 52.469 53.050 -0.104 0.000 0.850 21 N CB 2.287 40.711 38.487 -0.104 0.000 1.228 21 N HN 0.172 nan 8.380 nan 0.000 0.491 22 V N 0.564 120.390 119.914 -0.148 0.000 2.925 22 V HA 0.583 4.716 4.120 0.022 0.000 0.311 22 V C -1.002 174.959 176.094 -0.222 0.000 1.104 22 V CA -0.354 61.840 62.300 -0.177 0.000 0.954 22 V CB 2.353 34.067 31.823 -0.182 0.000 1.022 22 V HN 0.754 nan 8.190 nan 0.000 0.427 23 T N 7.063 121.482 114.554 -0.225 0.000 2.786 23 T HA 0.564 4.927 4.350 0.022 0.000 0.283 23 T C -0.637 173.901 174.700 -0.270 0.000 0.992 23 T CA -0.285 61.671 62.100 -0.240 0.000 0.954 23 T CB 0.914 69.673 68.868 -0.182 0.000 0.934 23 T HN 0.540 nan 8.240 nan 0.000 0.440 24 L N 3.552 124.557 121.223 -0.362 0.000 2.264 24 L HA 0.443 4.796 4.340 0.022 0.000 0.287 24 L C 0.233 176.998 176.870 -0.174 0.000 1.039 24 L CA -0.765 53.853 54.840 -0.369 0.000 0.829 24 L CB 0.487 42.136 42.059 -0.684 0.000 1.211 24 L HN 0.547 nan 8.230 nan 0.000 0.427 25 T N 1.472 116.006 114.554 -0.034 0.000 2.799 25 T HA 0.180 4.544 4.350 0.022 0.000 0.286 25 T C -0.094 174.693 174.700 0.144 0.000 0.973 25 T CA -0.303 61.840 62.100 0.072 0.000 1.035 25 T CB 1.642 70.491 68.868 -0.031 0.000 0.932 25 T HN 0.621 nan 8.240 nan 0.000 0.469 26 c N 4.322 123.008 118.600 0.143 0.000 2.536 26 c HA 0.314 4.897 4.570 0.022 0.000 0.396 26 c C 1.197 175.171 174.090 -0.193 0.000 1.279 26 c CA -0.597 55.692 56.329 -0.066 0.000 2.148 26 c CB -0.816 41.471 42.510 -0.372 0.000 2.584 26 c HN 1.004 nan 8.230 nan 0.000 0.579 27 N N 2.481 121.092 118.700 -0.149 0.000 1.830 27 N HA 0.115 4.869 4.740 0.022 0.000 0.306 27 N C -0.193 175.213 175.510 -0.174 0.000 1.266 27 N CA 1.662 54.642 53.050 -0.117 0.000 0.920 27 N CB -0.403 38.045 38.487 -0.066 0.000 1.234 27 N HN 1.112 nan 8.380 nan 0.000 0.498 28 G N 2.400 111.133 108.800 -0.111 0.000 2.030 28 G HA2 0.038 4.011 3.960 0.022 0.000 0.309 28 G HA3 0.038 4.011 3.960 0.022 0.000 0.309 28 G C 0.277 175.155 174.900 -0.036 0.000 1.668 28 G CA -0.563 44.501 45.100 -0.061 0.000 0.926 28 G HN 0.427 nan 8.290 nan 0.000 0.652 29 N N 1.809 120.509 118.700 -0.000 0.000 2.109 29 N HA -0.040 4.713 4.740 0.022 0.000 0.188 29 N C 1.558 177.032 175.510 -0.060 0.000 1.034 29 N CA 2.131 55.167 53.050 -0.023 0.000 0.846 29 N CB 0.163 38.652 38.487 0.004 0.000 1.010 29 N HN 0.677 nan 8.380 nan 0.000 0.425 30 N N -2.563 116.115 118.700 -0.038 0.000 3.046 30 N HA 0.210 4.963 4.740 0.022 0.000 0.240 30 N C -0.829 174.448 175.510 -0.389 0.000 1.017 30 N CA -0.193 52.723 53.050 -0.225 0.000 1.126 30 N CB 0.547 38.980 38.487 -0.089 0.000 1.642 30 N HN -0.064 nan 8.380 nan 0.000 0.548 31 F N 0.780 120.775 119.950 0.075 0.000 2.444 31 F HA 0.490 5.030 4.527 0.022 0.000 0.342 31 F C -0.635 175.271 175.800 0.176 0.000 1.121 31 F CA -0.859 57.198 58.000 0.096 0.000 0.997 31 F CB 1.104 40.133 39.000 0.048 0.000 1.130 31 F HN -0.033 nan 8.300 nan 0.000 0.454 32 F N 1.714 121.740 119.950 0.127 0.000 2.639 32 F HA 0.535 5.074 4.527 0.020 0.000 0.339 32 F C 0.728 176.562 175.800 0.057 0.000 1.071 32 F CA -0.585 57.457 58.000 0.070 0.000 0.994 32 F CB 1.967 40.992 39.000 0.042 0.000 1.341 32 F HN 0.437 nan 8.300 nan 0.000 0.498 33 E N 0.333 120.059 120.200 -0.790 0.000 2.378 33 E HA 0.245 4.608 4.350 0.022 0.000 0.200 33 E C -0.396 175.981 176.600 -0.372 0.000 0.882 33 E CA 0.558 56.671 56.400 -0.477 0.000 1.061 33 E CB -0.097 29.333 29.700 -0.450 0.000 1.049 33 E HN 0.261 nan 8.360 nan 0.000 0.494 34 V N 2.449 121.999 119.914 -0.606 0.000 2.928 34 V HA -0.040 4.093 4.120 0.022 0.000 0.307 34 V C 1.299 177.440 176.094 0.080 0.000 1.105 34 V CA 1.219 63.414 62.300 -0.174 0.000 1.223 34 V CB 1.229 32.985 31.823 -0.111 0.000 0.930 34 V HN 0.482 nan 8.190 nan 0.000 0.499 35 S N 0.224 115.957 115.700 0.056 0.000 2.539 35 S HA 0.076 4.559 4.470 0.022 0.000 0.221 35 S C 0.722 175.364 174.600 0.070 0.000 0.987 35 S CA 0.218 58.463 58.200 0.074 0.000 0.929 35 S CB 0.206 63.428 63.200 0.037 0.000 0.832 35 S HN 0.932 nan 8.310 nan 0.000 0.492 36 S N 1.652 117.401 115.700 0.082 0.000 2.543 36 S HA 0.594 5.078 4.470 0.022 0.000 0.299 36 S C -0.480 174.181 174.600 0.101 0.000 1.125 36 S CA -0.471 57.769 58.200 0.066 0.000 1.098 36 S CB 0.406 63.640 63.200 0.056 0.000 1.063 36 S HN 0.199 nan 8.310 nan 0.000 0.493 37 T N 3.594 118.132 114.554 -0.026 0.000 2.861 37 T HA 0.469 4.832 4.350 0.022 0.000 0.287 37 T C -0.561 173.880 174.700 -0.432 0.000 1.003 37 T CA -0.885 61.075 62.100 -0.234 0.000 0.977 37 T CB 1.454 70.115 68.868 -0.344 0.000 0.996 37 T HN 0.545 nan 8.240 nan 0.000 0.448 38 K N 1.702 121.801 120.400 -0.503 0.000 2.164 38 K HA 0.538 4.871 4.320 0.022 0.000 0.258 38 K C -1.234 175.029 176.600 -0.563 0.000 0.951 38 K CA -0.685 55.330 56.287 -0.454 0.000 0.844 38 K CB 1.912 34.316 32.500 -0.160 0.000 1.099 38 K HN 0.554 nan 8.250 nan 0.000 0.435 39 W N 2.227 123.332 121.300 -0.324 0.000 2.739 39 W HA 0.372 5.043 4.660 0.019 0.000 0.331 39 W C -0.920 175.391 176.519 -0.346 0.000 1.049 39 W CA -0.753 56.509 57.345 -0.138 0.000 1.234 39 W CB 1.152 30.591 29.460 -0.034 0.000 1.404 39 W HN 0.424 nan 8.180 nan 0.000 0.477 40 F N 2.421 122.572 119.950 0.334 0.000 2.550 40 F HA 0.136 4.665 4.527 0.003 0.000 0.348 40 F C 0.296 176.137 175.800 0.068 0.000 1.219 40 F CA -0.978 57.118 58.000 0.161 0.000 1.203 40 F CB -0.014 39.043 39.000 0.095 0.000 1.436 40 F HN 0.298 nan 8.300 nan 0.000 0.541 41 H N 2.808 121.851 119.070 -0.044 0.000 3.215 41 H HA 0.147 4.716 4.556 0.022 0.000 0.253 41 H C 0.486 175.667 175.328 -0.245 0.000 1.102 41 H CA 0.155 55.940 56.048 -0.439 0.000 1.482 41 H CB -0.087 29.392 29.762 -0.472 0.000 1.542 41 H HN 0.572 nan 8.280 nan 0.000 0.498 42 N N 3.285 121.761 118.700 -0.374 0.000 2.829 42 N HA -0.188 4.566 4.740 0.022 0.000 0.250 42 N C 1.108 176.560 175.510 -0.095 0.000 1.090 42 N CA 1.610 54.492 53.050 -0.280 0.000 0.781 42 N CB -1.260 36.953 38.487 -0.457 0.000 1.124 42 N HN 0.964 nan 8.380 nan 0.000 0.559 43 G N -2.347 106.465 108.800 0.019 0.000 2.420 43 G HA2 -0.312 3.661 3.960 0.022 0.000 0.221 43 G HA3 -0.312 3.661 3.960 0.022 0.000 0.221 43 G C 0.134 175.164 174.900 0.216 0.000 1.117 43 G CA 0.164 45.325 45.100 0.102 0.000 0.657 43 G HN 0.636 nan 8.290 nan 0.000 0.512 44 S N 2.147 117.904 115.700 0.094 0.000 2.515 44 S HA 0.422 4.905 4.470 0.022 0.000 0.285 44 S C 0.514 175.171 174.600 0.095 0.000 1.265 44 S CA -0.039 58.213 58.200 0.087 0.000 1.079 44 S CB 1.299 64.504 63.200 0.008 0.000 0.877 44 S HN 1.007 nan 8.310 nan 0.000 0.493 45 L N 3.806 125.063 121.223 0.057 0.000 2.516 45 L HA 0.149 4.502 4.340 0.022 0.000 0.288 45 L C 0.603 177.415 176.870 -0.097 0.000 1.246 45 L CA 0.874 55.602 54.840 -0.187 0.000 0.844 45 L CB 0.580 42.530 42.059 -0.182 0.000 1.106 45 L HN 0.630 nan 8.230 nan 0.000 0.509 46 S N 1.652 117.282 115.700 -0.116 0.000 2.747 46 S HA 0.401 4.884 4.470 0.022 0.000 0.300 46 S C 0.663 175.271 174.600 0.012 0.000 1.121 46 S CA -0.388 57.819 58.200 0.012 0.000 0.995 46 S CB 1.006 64.277 63.200 0.118 0.000 1.113 46 S HN 0.780 nan 8.310 nan 0.000 0.547 47 E N 0.049 120.272 120.200 0.038 0.000 2.442 47 E HA 0.078 4.441 4.350 0.022 0.000 0.195 47 E C -0.146 176.492 176.600 0.062 0.000 1.030 47 E CA 0.058 56.477 56.400 0.033 0.000 0.869 47 E CB 0.272 29.984 29.700 0.020 0.000 0.857 47 E HN 0.516 nan 8.360 nan 0.000 0.505 48 E N 0.608 120.885 120.200 0.129 0.000 2.319 48 E HA 0.047 4.410 4.350 0.022 0.000 0.268 48 E C 0.653 177.373 176.600 0.201 0.000 1.050 48 E CA 0.260 56.769 56.400 0.182 0.000 0.878 48 E CB 1.024 30.864 29.700 0.235 0.000 1.066 48 E HN 0.019 nan 8.360 nan 0.000 0.406 49 T N 0.163 114.801 114.554 0.140 0.000 2.980 49 T HA 0.183 4.546 4.350 0.022 0.000 0.252 49 T C 0.704 175.447 174.700 0.073 0.000 0.962 49 T CA -0.360 61.773 62.100 0.055 0.000 0.932 49 T CB -0.274 68.614 68.868 0.034 0.000 1.188 49 T HN 0.351 nan 8.240 nan 0.000 0.500 50 N N 2.718 121.502 118.700 0.139 0.000 2.374 50 N HA 0.020 4.773 4.740 0.022 0.000 0.241 50 N C 1.543 177.176 175.510 0.206 0.000 1.262 50 N CA 0.901 54.042 53.050 0.151 0.000 0.880 50 N CB 1.480 40.049 38.487 0.137 0.000 1.105 50 N HN 0.408 nan 8.380 nan 0.000 0.438 51 S N 0.178 115.980 115.700 0.169 0.000 2.474 51 S HA -0.004 4.479 4.470 0.022 0.000 0.235 51 S C 0.387 175.187 174.600 0.333 0.000 0.997 51 S CA 0.213 58.490 58.200 0.129 0.000 0.949 51 S CB -0.002 63.216 63.200 0.031 0.000 0.766 51 S HN 0.377 nan 8.310 nan 0.000 0.517 52 S N 2.465 118.324 115.700 0.265 0.000 2.474 52 S HA 0.525 5.008 4.470 0.022 0.000 0.320 52 S C -0.829 173.825 174.600 0.090 0.000 1.067 52 S CA -0.717 57.581 58.200 0.164 0.000 1.127 52 S CB 1.074 64.298 63.200 0.039 0.000 0.971 52 S HN 0.468 nan 8.310 nan 0.000 0.472 53 L N 5.321 126.477 121.223 -0.112 0.000 2.268 53 L HA 0.464 4.817 4.340 0.022 0.000 0.289 53 L C -0.275 176.352 176.870 -0.405 0.000 1.064 53 L CA -0.199 54.380 54.840 -0.435 0.000 0.824 53 L CB -0.227 41.019 42.059 -1.356 0.000 1.202 53 L HN 0.371 nan 8.230 nan 0.000 0.433 54 N N 5.511 124.061 118.700 -0.249 0.000 2.483 54 N HA 0.444 5.198 4.740 0.022 0.000 0.269 54 N C -0.760 174.605 175.510 -0.242 0.000 1.209 54 N CA -0.077 52.838 53.050 -0.224 0.000 0.969 54 N CB 1.635 40.034 38.487 -0.146 0.000 1.173 54 N HN 0.579 nan 8.380 nan 0.000 0.475 55 I N 1.446 121.883 120.570 -0.221 0.000 2.500 55 I HA 0.216 4.399 4.170 0.022 0.000 0.286 55 I C 0.021 176.048 176.117 -0.150 0.000 1.063 55 I CA -0.623 60.556 61.300 -0.201 0.000 1.062 55 I CB 1.710 39.563 38.000 -0.245 0.000 1.223 55 I HN 0.084 nan 8.210 nan 0.000 0.435 56 V N 4.139 123.980 119.914 -0.123 0.000 3.653 56 V HA 0.290 4.423 4.120 0.022 0.000 0.281 56 V C 0.664 176.699 176.094 -0.099 0.000 1.132 56 V CA -1.094 61.144 62.300 -0.103 0.000 0.915 56 V CB 0.607 32.377 31.823 -0.088 0.000 1.241 56 V HN 0.671 nan 8.190 nan 0.000 0.441 57 N N 2.072 120.716 118.700 -0.093 0.000 1.754 57 N HA -0.135 4.618 4.740 0.022 0.000 0.295 57 N C 0.256 175.705 175.510 -0.101 0.000 1.315 57 N CA 0.815 53.806 53.050 -0.098 0.000 0.950 57 N CB -0.425 38.005 38.487 -0.094 0.000 1.311 57 N HN 0.877 nan 8.380 nan 0.000 0.479 58 A N 3.417 126.180 122.820 -0.095 0.000 2.540 58 A HA -0.035 4.298 4.320 0.022 0.000 0.264 58 A C 0.627 178.150 177.584 -0.102 0.000 1.080 58 A CA 0.395 52.387 52.037 -0.075 0.000 0.776 58 A CB 0.034 19.014 19.000 -0.034 0.000 1.011 58 A HN 0.472 nan 8.150 nan 0.000 0.514 59 K N 2.452 122.795 120.400 -0.095 0.000 2.138 59 K HA 0.409 4.743 4.320 0.022 0.000 0.263 59 K C 0.156 176.756 176.600 -0.002 0.000 0.965 59 K CA -0.578 55.618 56.287 -0.152 0.000 0.868 59 K CB 1.121 33.556 32.500 -0.108 0.000 1.083 59 K HN 0.628 nan 8.250 nan 0.000 0.443 60 F N 1.396 121.347 119.950 0.003 0.000 2.176 60 F HA -0.292 4.248 4.527 0.021 0.000 0.301 60 F C 1.571 177.374 175.800 0.005 0.000 1.071 60 F CA 0.775 58.773 58.000 -0.004 0.000 1.289 60 F CB -0.023 38.977 39.000 -0.001 0.000 1.028 60 F HN 0.630 nan 8.300 nan 0.000 0.494 61 E N 0.169 120.483 120.200 0.191 0.000 2.268 61 E HA -0.159 4.204 4.350 0.022 0.000 0.195 61 E C 1.454 178.167 176.600 0.188 0.000 0.995 61 E CA 1.070 57.560 56.400 0.150 0.000 0.836 61 E CB -0.479 29.285 29.700 0.107 0.000 0.763 61 E HN 0.364 nan 8.360 nan 0.000 0.491 62 D N 0.279 120.749 120.400 0.116 0.000 2.264 62 D HA -0.026 4.627 4.640 0.022 0.000 0.208 62 D C 0.088 176.457 176.300 0.115 0.000 0.966 62 D CA 0.479 54.511 54.000 0.052 0.000 0.864 62 D CB -0.189 40.600 40.800 -0.017 0.000 0.933 62 D HN -0.040 nan 8.370 nan 0.000 0.499 63 S N 0.246 116.001 115.700 0.091 0.000 2.525 63 S HA 0.451 4.934 4.470 0.022 0.000 0.285 63 S C 0.736 175.282 174.600 -0.090 0.000 1.283 63 S CA 0.176 58.363 58.200 -0.022 0.000 1.072 63 S CB 1.147 64.336 63.200 -0.018 0.000 0.867 63 S HN 0.432 nan 8.310 nan 0.000 0.492 64 G N 1.921 110.470 108.800 -0.419 0.000 2.323 64 G HA2 0.318 4.291 3.960 0.022 0.000 0.291 64 G HA3 0.318 4.291 3.960 0.022 0.000 0.291 64 G C -1.866 172.722 174.900 -0.520 0.000 1.278 64 G CA -0.828 43.974 45.100 -0.497 0.000 0.860 64 G HN 0.570 nan 8.290 nan 0.000 0.504 65 E N -0.099 120.024 120.200 -0.129 0.000 2.133 65 E HA 0.615 4.978 4.350 0.022 0.000 0.274 65 E C -1.281 175.354 176.600 0.058 0.000 0.930 65 E CA -0.546 55.923 56.400 0.115 0.000 0.770 65 E CB 0.944 30.769 29.700 0.209 0.000 1.104 65 E HN 0.379 nan 8.360 nan 0.000 0.403 66 Y N 2.580 122.957 120.300 0.130 0.000 2.621 66 Y HA 0.500 5.064 4.550 0.025 0.000 0.334 66 Y C -0.156 175.877 175.900 0.222 0.000 1.074 66 Y CA -0.681 57.526 58.100 0.179 0.000 1.149 66 Y CB 1.850 40.354 38.460 0.074 0.000 1.302 66 Y HN 0.461 nan 8.280 nan 0.000 0.501 67 K N -0.497 120.232 120.400 0.548 0.000 2.639 67 K HA 0.685 5.019 4.320 0.022 0.000 0.279 67 K C -1.881 175.037 176.600 0.529 0.000 0.976 67 K CA -0.891 55.660 56.287 0.440 0.000 0.861 67 K CB 0.936 33.587 32.500 0.252 0.000 1.436 67 K HN 0.787 nan 8.250 nan 0.000 0.400 68 c N -0.410 118.320 118.600 0.217 0.000 2.634 68 c HA 0.826 5.409 4.570 0.022 0.000 0.313 68 c C -0.890 173.095 174.090 -0.175 0.000 1.198 68 c CA -0.421 55.811 56.329 -0.162 0.000 1.605 68 c CB 1.390 43.457 42.510 -0.738 0.000 2.196 68 c HN 1.013 nan 8.230 nan 0.000 0.486 69 Q N 1.378 121.044 119.800 -0.223 0.000 2.377 69 Q HA 0.483 4.836 4.340 0.022 0.000 0.279 69 Q C -1.251 174.597 176.000 -0.254 0.000 1.049 69 Q CA -0.404 55.287 55.803 -0.186 0.000 0.825 69 Q CB 1.776 30.524 28.738 0.018 0.000 1.401 69 Q HN 0.962 nan 8.270 nan 0.000 0.404 70 H N 1.226 120.286 119.070 -0.016 0.000 2.748 70 H HA 0.110 4.679 4.556 0.022 0.000 0.288 70 H C 0.387 175.726 175.328 0.019 0.000 1.539 70 H CA -0.308 55.742 56.048 0.003 0.000 1.577 70 H CB 0.931 30.719 29.762 0.043 0.000 1.721 70 H HN 0.715 nan 8.280 nan 0.000 0.869 71 Q N 0.355 120.269 119.800 0.190 0.000 2.061 71 Q HA -0.163 4.190 4.340 0.022 0.000 0.204 71 Q C 0.738 176.786 176.000 0.079 0.000 0.984 71 Q CA 1.752 57.614 55.803 0.097 0.000 0.846 71 Q CB 0.203 28.977 28.738 0.061 0.000 0.902 71 Q HN 0.582 nan 8.270 nan 0.000 0.421 72 Q N -0.099 119.752 119.800 0.086 0.000 2.656 72 Q HA 0.418 4.771 4.340 0.022 0.000 0.389 72 Q C -1.746 174.297 176.000 0.071 0.000 0.883 72 Q CA -0.389 55.451 55.803 0.061 0.000 1.056 72 Q CB 0.787 29.549 28.738 0.041 0.000 1.391 72 Q HN 0.075 nan 8.270 nan 0.000 0.399 73 V N 0.983 120.947 119.914 0.083 0.000 2.971 73 V HA 0.410 4.543 4.120 0.022 0.000 0.309 73 V C -0.478 175.633 176.094 0.029 0.000 1.130 73 V CA -1.230 61.113 62.300 0.071 0.000 0.964 73 V CB 2.196 34.096 31.823 0.127 0.000 1.029 73 V HN 0.422 nan 8.190 nan 0.000 0.427 74 N N 2.957 121.664 118.700 0.011 0.000 2.470 74 N HA 0.165 4.918 4.740 0.022 0.000 0.268 74 N C 0.120 175.610 175.510 -0.034 0.000 1.136 74 N CA -0.277 52.764 53.050 -0.014 0.000 0.961 74 N CB 0.802 39.282 38.487 -0.012 0.000 1.067 74 N HN 0.909 nan 8.380 nan 0.000 0.468 75 E N 0.186 120.348 120.200 -0.063 0.000 2.760 75 E HA -0.062 4.302 4.350 0.022 0.000 0.268 75 E C 0.042 176.612 176.600 -0.050 0.000 0.935 75 E CA -0.008 56.344 56.400 -0.079 0.000 0.960 75 E CB 0.103 29.700 29.700 -0.173 0.000 0.931 75 E HN 0.555 nan 8.360 nan 0.000 0.483 76 S N 2.702 118.384 115.700 -0.030 0.000 2.584 76 S HA -0.010 4.473 4.470 0.022 0.000 0.270 76 S C 0.237 174.850 174.600 0.022 0.000 1.346 76 S CA -0.830 57.369 58.200 -0.001 0.000 1.018 76 S CB 0.814 64.021 63.200 0.012 0.000 0.899 76 S HN 0.525 nan 8.310 nan 0.000 0.542 77 E N 2.604 122.822 120.200 0.030 0.000 2.292 77 E HA 0.206 4.569 4.350 0.022 0.000 0.265 77 E C -2.031 174.614 176.600 0.075 0.000 1.093 77 E CA -1.557 54.868 56.400 0.041 0.000 0.922 77 E CB -0.427 29.296 29.700 0.038 0.000 1.001 77 E HN 0.489 nan 8.360 nan 0.000 0.444 78 P HA -0.106 nan 4.420 nan 0.000 0.269 78 P C -0.539 176.854 177.300 0.155 0.000 1.200 78 P CA 0.230 63.413 63.100 0.138 0.000 0.779 78 P CB 0.534 32.308 31.700 0.124 0.000 0.841 79 V N 2.057 122.091 119.914 0.200 0.000 2.789 79 V HA 0.315 4.448 4.120 0.022 0.000 0.311 79 V C -0.988 175.259 176.094 0.255 0.000 1.073 79 V CA -0.586 61.827 62.300 0.188 0.000 0.921 79 V CB 1.898 33.794 31.823 0.123 0.000 1.009 79 V HN 0.386 nan 8.190 nan 0.000 0.426 80 Y N 4.283 124.662 120.300 0.131 0.000 2.342 80 Y HA 0.736 5.298 4.550 0.020 0.000 0.334 80 Y C -0.614 175.370 175.900 0.141 0.000 1.067 80 Y CA -0.626 57.562 58.100 0.148 0.000 1.128 80 Y CB 1.735 40.258 38.460 0.105 0.000 1.200 80 Y HN 0.584 nan 8.280 nan 0.000 0.464 81 L N 5.876 126.922 121.223 -0.295 0.000 2.333 81 L HA 0.513 4.866 4.340 0.022 0.000 0.280 81 L C -1.124 175.637 176.870 -0.181 0.000 1.004 81 L CA -0.387 54.382 54.840 -0.119 0.000 0.820 81 L CB 1.619 43.626 42.059 -0.087 0.000 1.247 81 L HN 0.730 nan 8.230 nan 0.000 0.416 82 E N 3.376 123.617 120.200 0.068 0.000 2.199 82 E HA 0.632 4.995 4.350 0.022 0.000 0.269 82 E C -1.648 174.940 176.600 -0.020 0.000 0.899 82 E CA -0.783 55.637 56.400 0.034 0.000 0.772 82 E CB 2.025 31.818 29.700 0.156 0.000 1.155 82 E HN 0.514 nan 8.360 nan 0.000 0.408 83 V N 4.525 124.337 119.914 -0.171 0.000 2.581 83 V HA 0.532 4.665 4.120 0.022 0.000 0.303 83 V C -0.764 175.215 176.094 -0.192 0.000 1.041 83 V CA -0.530 61.780 62.300 0.017 0.000 0.907 83 V CB 1.020 32.959 31.823 0.194 0.000 0.994 83 V HN 0.546 nan 8.190 nan 0.000 0.442 84 F N 1.129 121.268 119.950 0.314 0.000 2.620 84 F HA 0.698 5.239 4.527 0.023 0.000 0.320 84 F C 0.246 176.447 175.800 0.668 0.000 1.069 84 F CA -0.722 57.507 58.000 0.381 0.000 0.953 84 F CB 2.265 41.447 39.000 0.304 0.000 1.322 84 F HN 0.367 nan 8.300 nan 0.000 0.479 85 S N 1.419 117.567 115.700 0.748 0.000 2.707 85 S HA 0.629 5.112 4.470 0.022 0.000 0.303 85 S C -1.678 173.139 174.600 0.361 0.000 1.132 85 S CA -0.234 58.348 58.200 0.636 0.000 1.046 85 S CB 0.556 64.014 63.200 0.431 0.000 1.004 85 S HN 0.733 nan 8.310 nan 0.000 0.483 86 D N 2.350 122.898 120.400 0.246 0.000 2.807 86 D HA 0.107 4.760 4.640 0.022 0.000 0.279 86 D C 0.114 176.414 176.300 -0.001 0.000 1.247 86 D CA -0.463 53.603 54.000 0.110 0.000 0.749 86 D CB 0.440 41.474 40.800 0.391 0.000 1.264 86 D HN 0.512 nan 8.370 nan 0.000 0.421 87 W N 0.614 121.911 121.300 -0.004 0.000 2.378 87 W HA 0.122 4.795 4.660 0.022 0.000 0.313 87 W C 0.696 177.322 176.519 0.177 0.000 1.197 87 W CA 0.771 58.056 57.345 -0.100 0.000 1.304 87 W CB 0.169 29.334 29.460 -0.492 0.000 1.148 87 W HN 0.170 nan 8.180 nan 0.000 0.494 88 L N 0.680 122.174 121.223 0.452 0.000 2.365 88 L HA 0.426 4.779 4.340 0.022 0.000 0.273 88 L C -0.914 176.104 176.870 0.245 0.000 1.000 88 L CA -1.005 54.045 54.840 0.350 0.000 0.819 88 L CB 2.047 44.239 42.059 0.221 0.000 1.284 88 L HN -0.309 nan 8.230 nan 0.000 0.418 89 L N 3.744 124.988 121.223 0.036 0.000 2.385 89 L HA 0.536 4.889 4.340 0.022 0.000 0.273 89 L C -1.132 175.596 176.870 -0.235 0.000 0.990 89 L CA -0.516 54.165 54.840 -0.264 0.000 0.821 89 L CB 1.872 43.471 42.059 -0.765 0.000 1.279 89 L HN 0.454 nan 8.230 nan 0.000 0.412 90 L N 4.762 125.858 121.223 -0.210 0.000 2.283 90 L HA 0.459 4.812 4.340 0.022 0.000 0.287 90 L C -0.420 176.298 176.870 -0.253 0.000 1.073 90 L CA 0.458 55.208 54.840 -0.149 0.000 0.822 90 L CB 0.571 42.618 42.059 -0.020 0.000 1.186 90 L HN 0.719 nan 8.230 nan 0.000 0.436 91 Q N 4.098 123.673 119.800 -0.374 0.000 2.256 91 Q HA 0.786 5.139 4.340 0.022 0.000 0.257 91 Q C -0.793 174.925 176.000 -0.470 0.000 0.936 91 Q CA -0.686 54.805 55.803 -0.519 0.000 0.903 91 Q CB 1.866 30.013 28.738 -0.986 0.000 1.263 91 Q HN 0.834 nan 8.270 nan 0.000 0.440 92 A N 1.014 123.711 122.820 -0.206 0.000 2.365 92 A HA 0.457 4.790 4.320 0.022 0.000 0.318 92 A C 0.767 178.528 177.584 0.295 0.000 1.091 92 A CA -0.489 51.541 52.037 -0.013 0.000 0.763 92 A CB 1.266 20.265 19.000 -0.002 0.000 1.248 92 A HN 0.868 nan 8.150 nan 0.000 0.442 93 S N 1.649 117.631 115.700 0.470 0.000 2.365 93 S HA 0.159 4.642 4.470 0.022 0.000 0.221 93 S C 0.977 175.715 174.600 0.231 0.000 1.037 93 S CA 1.360 59.835 58.200 0.457 0.000 1.060 93 S CB -0.425 63.018 63.200 0.405 0.000 0.974 93 S HN 2.136 nan 8.310 nan 0.000 0.427 94 A N 0.024 122.945 122.820 0.168 0.000 2.454 94 A HA 0.706 5.039 4.320 0.022 0.000 0.302 94 A C 0.311 177.952 177.584 0.094 0.000 1.079 94 A CA -0.660 51.445 52.037 0.112 0.000 0.731 94 A CB 1.216 20.268 19.000 0.087 0.000 1.299 94 A HN 0.310 nan 8.150 nan 0.000 0.413 95 E N -0.273 119.979 120.200 0.086 0.000 2.340 95 E HA 0.162 4.525 4.350 0.022 0.000 0.194 95 E C -0.474 176.168 176.600 0.070 0.000 0.996 95 E CA 0.647 57.094 56.400 0.079 0.000 0.869 95 E CB 0.578 30.330 29.700 0.087 0.000 0.835 95 E HN 0.414 nan 8.360 nan 0.000 0.493 96 V N 1.782 121.735 119.914 0.064 0.000 2.588 96 V HA 0.355 4.488 4.120 0.022 0.000 0.304 96 V C -0.288 175.835 176.094 0.049 0.000 1.042 96 V CA -0.864 61.469 62.300 0.055 0.000 0.877 96 V CB 1.886 33.739 31.823 0.051 0.000 0.996 96 V HN -0.175 nan 8.190 nan 0.000 0.425 97 V N 3.892 123.832 119.914 0.043 0.000 2.962 97 V HA 0.543 4.676 4.120 0.022 0.000 0.313 97 V C -0.274 175.838 176.094 0.029 0.000 1.099 97 V CA -0.865 61.456 62.300 0.035 0.000 0.971 97 V CB 2.448 34.289 31.823 0.030 0.000 1.028 97 V HN 0.742 nan 8.190 nan 0.000 0.430 98 M N 2.090 121.705 119.600 0.025 0.000 2.146 98 M HA 0.307 4.800 4.480 0.022 0.000 0.352 98 M C 0.356 176.666 176.300 0.017 0.000 1.343 98 M CA 0.083 55.396 55.300 0.021 0.000 1.115 98 M CB 0.302 32.914 32.600 0.020 0.000 1.657 98 M HN 0.860 nan 8.290 nan 0.000 0.471 99 E N 1.308 121.517 120.200 0.016 0.000 2.900 99 E HA -0.001 4.362 4.350 0.022 0.000 0.259 99 E C 1.061 177.666 176.600 0.008 0.000 0.918 99 E CA 1.380 57.787 56.400 0.012 0.000 0.960 99 E CB 0.313 30.020 29.700 0.012 0.000 0.908 99 E HN 0.948 nan 8.360 nan 0.000 0.511 100 G N 3.268 112.070 108.800 0.003 0.000 2.254 100 G HA2 -0.225 3.748 3.960 0.022 0.000 0.225 100 G HA3 -0.225 3.748 3.960 0.022 0.000 0.225 100 G C 0.292 175.191 174.900 -0.002 0.000 1.003 100 G CA 0.068 45.168 45.100 0.000 0.000 0.622 100 G HN 0.516 nan 8.290 nan 0.000 0.507 101 Q N 1.354 121.155 119.800 0.002 0.000 2.526 101 Q HA 0.454 4.807 4.340 0.022 0.000 0.207 101 Q C -2.103 173.888 176.000 -0.015 0.000 1.078 101 Q CA -1.135 54.672 55.803 0.006 0.000 1.041 101 Q CB 0.442 29.192 28.738 0.019 0.000 1.228 101 Q HN 0.420 nan 8.270 nan 0.000 0.603 102 P HA 0.341 nan 4.420 nan 0.000 0.284 102 P C -1.137 176.103 177.300 -0.101 0.000 1.258 102 P CA -0.538 62.520 63.100 -0.070 0.000 0.824 102 P CB 1.127 32.868 31.700 0.069 0.000 1.038 103 L N 3.180 124.197 121.223 -0.345 0.000 2.439 103 L HA 0.558 4.911 4.340 0.022 0.000 0.270 103 L C -1.651 174.922 176.870 -0.494 0.000 0.972 103 L CA -0.452 54.237 54.840 -0.253 0.000 0.836 103 L CB 1.020 42.973 42.059 -0.178 0.000 1.255 103 L HN 0.140 nan 8.230 nan 0.000 0.404 104 F N 5.549 125.501 119.950 0.003 0.000 2.477 104 F HA 0.625 5.165 4.527 0.022 0.000 0.335 104 F C -0.481 175.295 175.800 -0.039 0.000 1.130 104 F CA -0.616 57.393 58.000 0.014 0.000 0.948 104 F CB 1.536 40.625 39.000 0.148 0.000 1.154 104 F HN 0.162 nan 8.300 nan 0.000 0.439 105 L N 3.624 124.814 121.223 -0.054 0.000 2.334 105 L HA 0.709 5.062 4.340 0.022 0.000 0.273 105 L C -0.356 176.401 176.870 -0.189 0.000 1.013 105 L CA -0.945 53.781 54.840 -0.190 0.000 0.816 105 L CB 2.447 44.321 42.059 -0.308 0.000 1.278 105 L HN 0.610 nan 8.230 nan 0.000 0.431 106 R N 1.329 121.680 120.500 -0.247 0.000 2.564 106 R HA 0.354 4.707 4.340 0.022 0.000 0.284 106 R C -1.568 174.691 176.300 -0.068 0.000 1.031 106 R CA -0.515 55.471 56.100 -0.190 0.000 0.904 106 R CB 1.989 31.967 30.300 -0.537 0.000 1.199 106 R HN 0.734 nan 8.270 nan 0.000 0.443 107 c N 4.823 123.476 118.600 0.089 0.000 2.289 107 c HA 0.335 4.918 4.570 0.022 0.000 0.340 107 c C -0.315 173.776 174.090 0.001 0.000 1.152 107 c CA -0.263 56.058 56.329 -0.013 0.000 1.650 107 c CB -1.169 41.232 42.510 -0.183 0.000 2.203 107 c HN 0.758 nan 8.230 nan 0.000 0.511 108 H N 3.212 122.189 119.070 -0.155 0.000 2.552 108 H HA 0.533 5.103 4.556 0.022 0.000 0.311 108 H C 0.597 175.955 175.328 0.049 0.000 1.071 108 H CA 0.846 56.813 56.048 -0.135 0.000 1.307 108 H CB 1.077 30.653 29.762 -0.310 0.000 1.416 108 H HN 0.819 nan 8.280 nan 0.000 0.464 109 G N 3.724 112.378 108.800 -0.245 0.000 2.562 109 G HA2 0.058 4.032 3.960 0.022 0.000 0.275 109 G HA3 0.058 4.032 3.960 0.022 0.000 0.275 109 G C -0.746 174.116 174.900 -0.064 0.000 1.196 109 G CA -0.822 44.246 45.100 -0.053 0.000 0.908 109 G HN 0.643 nan 8.290 nan 0.000 0.524 110 W N 0.575 121.797 121.300 -0.131 0.000 2.237 110 W HA 0.352 5.025 4.660 0.022 0.000 0.335 110 W C 0.703 176.802 176.519 -0.699 0.000 1.230 110 W CA -0.724 56.290 57.345 -0.551 0.000 1.253 110 W CB 0.290 29.291 29.460 -0.765 0.000 1.129 110 W HN 0.726 nan 8.180 nan 0.000 0.590 111 R N 3.606 123.273 120.500 -1.389 0.000 3.610 111 R HA -0.340 4.013 4.340 0.022 0.000 0.274 111 R C 0.719 176.611 176.300 -0.680 0.000 1.123 111 R CA 1.095 56.547 56.100 -1.081 0.000 0.747 111 R CB -1.708 27.814 30.300 -1.297 0.000 1.149 111 R HN 0.662 nan 8.270 nan 0.000 0.471 112 N N -0.824 117.610 118.700 -0.444 0.000 2.696 112 N HA -0.219 4.534 4.740 0.022 0.000 0.249 112 N C 0.028 175.478 175.510 -0.100 0.000 1.090 112 N CA 1.449 54.377 53.050 -0.203 0.000 0.716 112 N CB -0.448 37.988 38.487 -0.086 0.000 1.020 112 N HN 0.381 nan 8.380 nan 0.000 0.548 113 W N 0.430 121.632 121.300 -0.164 0.000 1.624 113 W HA 0.250 4.924 4.660 0.023 0.000 0.380 113 W C 0.925 177.308 176.519 -0.226 0.000 1.766 113 W CA 0.197 57.417 57.345 -0.208 0.000 1.952 113 W CB -0.192 29.092 29.460 -0.292 0.000 1.468 113 W HN 0.047 nan 8.180 nan 0.000 0.784 114 D N 0.137 120.525 120.400 -0.019 0.000 2.278 114 D HA 0.340 4.993 4.640 0.022 0.000 0.245 114 D C -0.855 175.238 176.300 -0.346 0.000 1.052 114 D CA -0.289 53.577 54.000 -0.224 0.000 0.834 114 D CB 2.225 42.864 40.800 -0.269 0.000 1.194 114 D HN -0.205 nan 8.370 nan 0.000 0.481 115 V N 2.932 122.607 119.914 -0.399 0.000 2.581 115 V HA 0.436 4.569 4.120 0.022 0.000 0.303 115 V C -0.613 175.147 176.094 -0.556 0.000 1.041 115 V CA -0.680 61.433 62.300 -0.313 0.000 0.907 115 V CB 1.031 32.783 31.823 -0.118 0.000 0.994 115 V HN 0.435 nan 8.190 nan 0.000 0.442 116 Y N 0.704 120.931 120.300 -0.123 0.000 2.659 116 Y HA 0.489 5.053 4.550 0.022 0.000 0.333 116 Y C 0.761 176.568 175.900 -0.154 0.000 1.064 116 Y CA -1.407 56.537 58.100 -0.261 0.000 1.141 116 Y CB 1.079 39.267 38.460 -0.453 0.000 1.316 116 Y HN 0.514 nan 8.280 nan 0.000 0.509 117 K N 0.412 120.809 120.400 -0.005 0.000 3.490 117 K HA -0.157 4.176 4.320 0.022 0.000 0.273 117 K C -1.187 175.529 176.600 0.194 0.000 0.916 117 K CA 0.047 56.441 56.287 0.178 0.000 0.718 117 K CB -1.261 31.389 32.500 0.250 0.000 1.477 117 K HN 0.283 nan 8.250 nan 0.000 0.452 118 V N 1.754 121.709 119.914 0.070 0.000 2.649 118 V HA 0.400 4.533 4.120 0.022 0.000 0.292 118 V C 0.523 176.740 176.094 0.205 0.000 1.055 118 V CA -0.104 62.248 62.300 0.087 0.000 1.023 118 V CB 1.194 33.019 31.823 0.004 0.000 0.992 118 V HN 0.220 nan 8.190 nan 0.000 0.480 119 I N 4.694 125.372 120.570 0.179 0.000 2.571 119 I HA 0.404 4.587 4.170 0.022 0.000 0.289 119 I C -1.285 174.930 176.117 0.165 0.000 1.115 119 I CA -0.535 60.921 61.300 0.260 0.000 1.045 119 I CB 1.909 40.116 38.000 0.346 0.000 1.238 119 I HN 0.418 nan 8.210 nan 0.000 0.424 120 Y N 4.616 125.047 120.300 0.219 0.000 2.376 120 Y HA 0.564 5.127 4.550 0.022 0.000 0.325 120 Y C -0.748 175.216 175.900 0.107 0.000 1.199 120 Y CA -0.221 58.007 58.100 0.213 0.000 1.206 120 Y CB 1.236 39.810 38.460 0.189 0.000 1.229 120 Y HN 0.302 nan 8.280 nan 0.000 0.480 121 Y N 1.131 121.351 120.300 -0.133 0.000 2.406 121 Y HA 0.406 4.969 4.550 0.022 0.000 0.340 121 Y C -0.397 175.326 175.900 -0.295 0.000 0.975 121 Y CA -1.694 56.180 58.100 -0.377 0.000 1.056 121 Y CB 2.043 39.863 38.460 -1.068 0.000 1.210 121 Y HN 0.350 nan 8.280 nan 0.000 0.448 122 K N 3.200 123.516 120.400 -0.141 0.000 2.450 122 K HA 0.281 4.614 4.320 0.022 0.000 0.257 122 K C -1.105 175.365 176.600 -0.216 0.000 0.953 122 K CA -0.357 55.683 56.287 -0.412 0.000 0.844 122 K CB 0.679 32.819 32.500 -0.599 0.000 1.103 122 K HN 0.782 nan 8.250 nan 0.000 0.429 123 D N 3.701 124.010 120.400 -0.151 0.000 2.705 123 D HA -0.172 4.482 4.640 0.022 0.000 0.240 123 D C 0.665 176.990 176.300 0.042 0.000 1.137 123 D CA 1.670 55.647 54.000 -0.038 0.000 0.677 123 D CB -1.027 39.731 40.800 -0.069 0.000 1.049 123 D HN 1.126 nan 8.370 nan 0.000 0.427 124 G N -0.542 108.344 108.800 0.142 0.000 2.196 124 G HA2 -0.352 3.622 3.960 0.022 0.000 0.268 124 G HA3 -0.352 3.622 3.960 0.022 0.000 0.268 124 G C 0.178 175.201 174.900 0.205 0.000 0.975 124 G CA 0.805 46.040 45.100 0.225 0.000 0.648 124 G HN 0.453 nan 8.290 nan 0.000 0.538 125 E N 0.430 120.680 120.200 0.084 0.000 2.231 125 E HA 0.625 4.988 4.350 0.022 0.000 0.277 125 E C 0.599 177.085 176.600 -0.189 0.000 0.999 125 E CA 0.121 56.512 56.400 -0.016 0.000 0.827 125 E CB 1.559 31.230 29.700 -0.048 0.000 1.101 125 E HN 0.640 nan 8.360 nan 0.000 0.393 126 A N 2.684 125.312 122.820 -0.320 0.000 2.440 126 A HA 0.188 4.521 4.320 0.022 0.000 0.251 126 A C 0.417 177.809 177.584 -0.320 0.000 1.089 126 A CA -0.055 51.608 52.037 -0.622 0.000 0.779 126 A CB 0.274 19.012 19.000 -0.436 0.000 1.022 126 A HN 0.536 nan 8.150 nan 0.000 0.492 127 L N 0.934 122.000 121.223 -0.261 0.000 2.738 127 L HA 0.422 4.775 4.340 0.022 0.000 0.175 127 L C 0.343 177.219 176.870 0.010 0.000 1.125 127 L CA 1.350 56.152 54.840 -0.064 0.000 0.857 127 L CB -0.013 42.068 42.059 0.036 0.000 1.300 127 L HN 0.601 nan 8.230 nan 0.000 0.499 128 K N -1.036 119.435 120.400 0.117 0.000 2.444 128 K HA 0.447 4.780 4.320 0.022 0.000 0.252 128 K C -1.868 174.874 176.600 0.235 0.000 0.993 128 K CA -0.526 55.857 56.287 0.159 0.000 0.847 128 K CB 2.403 35.091 32.500 0.312 0.000 1.340 128 K HN -0.023 nan 8.250 nan 0.000 0.446 129 Y N -0.083 120.143 120.300 -0.123 0.000 2.519 129 Y HA 0.542 5.105 4.550 0.022 0.000 0.336 129 Y C -2.148 173.576 175.900 -0.294 0.000 1.089 129 Y CA -0.682 57.382 58.100 -0.060 0.000 1.025 129 Y CB 1.336 39.756 38.460 -0.068 0.000 1.318 129 Y HN 0.685 nan 8.280 nan 0.000 0.452 130 W N 4.216 124.951 121.300 -0.942 0.000 3.025 130 W HA 0.419 5.092 4.660 0.022 0.000 0.343 130 W C -0.774 175.351 176.519 -0.657 0.000 1.246 130 W CA -0.742 56.202 57.345 -0.668 0.000 1.178 130 W CB 0.427 29.784 29.460 -0.172 0.000 1.463 130 W HN 0.581 nan 8.180 nan 0.000 0.578 131 Y N 0.669 120.940 120.300 -0.049 0.000 2.380 131 Y HA 0.238 4.801 4.550 0.022 0.000 0.255 131 Y C 0.935 176.957 175.900 0.204 0.000 1.051 131 Y CA 1.252 59.411 58.100 0.099 0.000 1.097 131 Y CB -0.264 38.292 38.460 0.161 0.000 1.034 131 Y HN 0.165 nan 8.280 nan 0.000 0.479 132 E N 3.055 123.473 120.200 0.364 0.000 2.366 132 E HA -0.027 4.336 4.350 0.022 0.000 0.266 132 E C -0.088 176.524 176.600 0.019 0.000 1.015 132 E CA -0.119 56.353 56.400 0.121 0.000 0.906 132 E CB 0.100 29.929 29.700 0.215 0.000 0.979 132 E HN 0.477 nan 8.360 nan 0.000 0.443 133 N N 3.021 121.650 118.700 -0.118 0.000 2.235 133 N HA -0.086 4.667 4.740 0.022 0.000 0.231 133 N C -0.145 175.280 175.510 -0.142 0.000 1.330 133 N CA 0.404 53.403 53.050 -0.084 0.000 0.898 133 N CB 0.707 39.136 38.487 -0.096 0.000 1.151 133 N HN 0.533 nan 8.380 nan 0.000 0.472 134 H N -1.655 117.213 119.070 -0.336 0.000 3.476 134 H HA 0.468 5.037 4.556 0.022 0.000 0.317 134 H C -1.293 173.935 175.328 -0.167 0.000 1.674 134 H CA -0.734 55.024 56.048 -0.483 0.000 1.247 134 H CB 0.983 29.967 29.762 -1.297 0.000 1.740 134 H HN 0.598 nan 8.280 nan 0.000 0.667 135 N N 1.357 119.490 118.700 -0.943 0.000 2.762 135 N HA 0.156 4.910 4.740 0.022 0.000 0.252 135 N C -0.793 174.491 175.510 -0.376 0.000 1.269 135 N CA -0.390 52.375 53.050 -0.475 0.000 0.799 135 N CB 1.077 39.349 38.487 -0.359 0.000 1.173 135 N HN 0.598 nan 8.380 nan 0.000 0.516 136 I N 1.361 121.719 120.570 -0.353 0.000 3.136 136 I HA -0.151 4.032 4.170 0.022 0.000 0.298 136 I C 0.144 176.135 176.117 -0.209 0.000 1.232 136 I CA 0.930 62.056 61.300 -0.289 0.000 1.379 136 I CB 0.063 37.657 38.000 -0.677 0.000 1.411 136 I HN 0.236 nan 8.210 nan 0.000 0.532 137 S N 7.474 123.113 115.700 -0.103 0.000 2.549 137 S HA 0.707 5.190 4.470 0.022 0.000 0.297 137 S C -0.574 173.848 174.600 -0.297 0.000 1.115 137 S CA -0.742 57.322 58.200 -0.228 0.000 1.059 137 S CB 1.239 64.400 63.200 -0.064 0.000 1.046 137 S HN 0.584 nan 8.310 nan 0.000 0.506 138 I N 3.529 123.778 120.570 -0.535 0.000 2.512 138 I HA 0.225 4.408 4.170 0.022 0.000 0.287 138 I C 1.154 177.031 176.117 -0.399 0.000 1.069 138 I CA -0.555 60.530 61.300 -0.358 0.000 1.056 138 I CB 2.390 40.231 38.000 -0.265 0.000 1.229 138 I HN 0.913 nan 8.210 nan 0.000 0.429 139 T N 2.039 116.461 114.554 -0.219 0.000 2.764 139 T HA -0.001 4.362 4.350 0.022 0.000 0.243 139 T C 0.924 175.570 174.700 -0.091 0.000 1.065 139 T CA 0.503 62.521 62.100 -0.136 0.000 1.219 139 T CB -0.155 68.678 68.868 -0.058 0.000 0.918 139 T HN 0.448 nan 8.240 nan 0.000 0.409 140 N N 2.609 121.274 118.700 -0.059 0.000 2.411 140 N HA 0.416 5.169 4.740 0.022 0.000 0.259 140 N C -1.056 174.429 175.510 -0.041 0.000 1.103 140 N CA -0.172 52.857 53.050 -0.035 0.000 0.954 140 N CB 1.035 39.510 38.487 -0.020 0.000 1.085 140 N HN 0.666 nan 8.380 nan 0.000 0.485 141 A N 3.411 126.211 122.820 -0.034 0.000 2.274 141 A HA 0.492 4.825 4.320 0.022 0.000 0.309 141 A C 0.238 177.818 177.584 -0.007 0.000 1.226 141 A CA -0.479 51.542 52.037 -0.027 0.000 0.853 141 A CB 0.392 19.376 19.000 -0.027 0.000 1.146 141 A HN 0.632 nan 8.150 nan 0.000 0.518 142 T N 1.476 116.029 114.554 -0.000 0.000 2.918 142 T HA 0.254 4.617 4.350 0.022 0.000 0.283 142 T C 1.364 176.075 174.700 0.018 0.000 1.001 142 T CA -0.207 61.898 62.100 0.008 0.000 1.041 142 T CB 1.698 70.572 68.868 0.009 0.000 1.028 142 T HN 0.612 nan 8.240 nan 0.000 0.511 143 V N 1.091 121.016 119.914 0.018 0.000 2.809 143 V HA -0.058 4.075 4.120 0.022 0.000 0.256 143 V C 1.843 177.954 176.094 0.029 0.000 1.080 143 V CA 1.689 64.003 62.300 0.024 0.000 1.102 143 V CB -0.581 31.253 31.823 0.020 0.000 0.705 143 V HN 0.848 nan 8.190 nan 0.000 0.475 144 E N -0.221 119.994 120.200 0.024 0.000 2.418 144 E HA -0.135 4.228 4.350 0.022 0.000 0.197 144 E C 1.633 178.256 176.600 0.038 0.000 1.026 144 E CA 0.935 57.349 56.400 0.023 0.000 0.862 144 E CB -0.116 29.593 29.700 0.015 0.000 0.799 144 E HN 0.606 nan 8.360 nan 0.000 0.518 145 D N 0.359 120.793 120.400 0.057 0.000 2.312 145 D HA -0.011 4.642 4.640 0.022 0.000 0.211 145 D C 0.031 176.432 176.300 0.168 0.000 0.964 145 D CA 0.437 54.503 54.000 0.111 0.000 0.877 145 D CB 0.102 40.954 40.800 0.087 0.000 0.924 145 D HN 0.002 nan 8.370 nan 0.000 0.515 146 S N 0.186 115.951 115.700 0.108 0.000 2.516 146 S HA 0.448 4.931 4.470 0.022 0.000 0.282 146 S C 0.657 175.306 174.600 0.082 0.000 1.286 146 S CA -0.127 58.142 58.200 0.116 0.000 1.066 146 S CB 1.473 64.716 63.200 0.071 0.000 0.884 146 S HN 0.371 nan 8.310 nan 0.000 0.491 147 G N 1.386 110.252 108.800 0.111 0.000 2.428 147 G HA2 0.502 4.475 3.960 0.022 0.000 0.305 147 G HA3 0.502 4.475 3.960 0.022 0.000 0.305 147 G C -0.960 173.940 174.900 -0.000 0.000 1.260 147 G CA -0.277 44.803 45.100 -0.033 0.000 0.853 147 G HN 0.731 nan 8.290 nan 0.000 0.480 148 T N -1.069 113.420 114.554 -0.109 0.000 2.809 148 T HA 0.715 5.078 4.350 0.022 0.000 0.296 148 T C -1.119 173.567 174.700 -0.023 0.000 1.015 148 T CA -0.472 61.646 62.100 0.030 0.000 0.954 148 T CB 0.499 69.406 68.868 0.064 0.000 0.950 148 T HN 0.417 nan 8.240 nan 0.000 0.450 149 Y N 2.964 123.339 120.300 0.124 0.000 2.488 149 Y HA 0.716 5.279 4.550 0.022 0.000 0.325 149 Y C -0.138 175.898 175.900 0.227 0.000 1.204 149 Y CA -0.903 57.277 58.100 0.133 0.000 1.229 149 Y CB 1.368 39.895 38.460 0.111 0.000 1.274 149 Y HN 0.873 nan 8.280 nan 0.000 0.493 150 Y N -1.274 119.209 120.300 0.305 0.000 2.620 150 Y HA 0.594 5.157 4.550 0.022 0.000 0.331 150 Y C -1.430 174.574 175.900 0.173 0.000 1.173 150 Y CA -2.270 55.924 58.100 0.157 0.000 1.076 150 Y CB 0.268 38.756 38.460 0.047 0.000 1.336 150 Y HN 0.854 nan 8.280 nan 0.000 0.459 151 c N 0.714 119.499 118.600 0.308 0.000 2.779 151 c HA 1.025 5.608 4.570 0.022 0.000 0.314 151 c C -0.156 174.038 174.090 0.173 0.000 1.231 151 c CA -0.115 56.279 56.329 0.110 0.000 1.652 151 c CB 1.309 43.688 42.510 -0.219 0.000 2.198 151 c HN 1.361 nan 8.230 nan 0.000 0.483 152 T N -0.569 114.068 114.554 0.139 0.000 2.876 152 T HA 0.900 5.263 4.350 0.022 0.000 0.289 152 T C -0.240 174.538 174.700 0.131 0.000 1.014 152 T CA 0.271 62.463 62.100 0.153 0.000 0.986 152 T CB 1.477 70.453 68.868 0.180 0.000 1.021 152 T HN 2.285 nan 8.240 nan 0.000 0.458 153 G N 0.905 109.789 108.800 0.140 0.000 2.576 153 G HA2 0.537 4.510 3.960 0.022 0.000 0.290 153 G HA3 0.537 4.510 3.960 0.022 0.000 0.290 153 G C -1.926 173.077 174.900 0.171 0.000 1.442 153 G CA -1.056 44.124 45.100 0.132 0.000 0.792 153 G HN 0.832 nan 8.290 nan 0.000 0.491 154 K N 0.633 121.126 120.400 0.156 0.000 2.263 154 K HA 0.613 4.946 4.320 0.022 0.000 0.272 154 K C -0.862 175.870 176.600 0.221 0.000 1.033 154 K CA -0.481 55.913 56.287 0.178 0.000 0.884 154 K CB 1.472 34.049 32.500 0.129 0.000 1.107 154 K HN 0.228 nan 8.250 nan 0.000 0.460 155 V N 6.135 126.242 119.914 0.321 0.000 2.398 155 V HA 0.266 4.399 4.120 0.022 0.000 0.286 155 V C 0.073 176.332 176.094 0.275 0.000 1.026 155 V CA -0.421 62.003 62.300 0.207 0.000 0.868 155 V CB 0.257 32.208 31.823 0.213 0.000 0.982 155 V HN 1.136 nan 8.190 nan 0.000 0.443 156 W N 1.901 123.232 121.300 0.051 0.000 2.081 156 W HA -0.316 4.357 4.660 0.022 0.000 0.296 156 W C 1.380 177.910 176.519 0.018 0.000 1.868 156 W CA 1.425 58.753 57.345 -0.029 0.000 2.096 156 W CB -0.805 28.607 29.460 -0.080 0.000 0.942 156 W HN 0.476 nan 8.180 nan 0.000 0.449 157 Q N -0.474 119.521 119.800 0.326 0.000 2.055 157 Q HA 0.429 4.782 4.340 0.022 0.000 0.226 157 Q C -0.604 175.435 176.000 0.065 0.000 0.805 157 Q CA 0.269 56.159 55.803 0.145 0.000 1.072 157 Q CB 0.780 29.571 28.738 0.088 0.000 1.219 157 Q HN 0.272 nan 8.270 nan 0.000 0.451 158 L N 0.523 121.792 121.223 0.077 0.000 2.354 158 L HA 0.523 4.876 4.340 0.022 0.000 0.264 158 L C -0.429 176.217 176.870 -0.372 0.000 1.008 158 L CA -0.792 53.929 54.840 -0.198 0.000 0.819 158 L CB 2.214 44.056 42.059 -0.362 0.000 1.339 158 L HN -0.058 nan 8.230 nan 0.000 0.420 159 D N 1.030 121.122 120.400 -0.513 0.000 2.264 159 D HA 0.476 5.129 4.640 0.022 0.000 0.249 159 D C -1.257 174.586 176.300 -0.762 0.000 1.070 159 D CA 0.231 54.000 54.000 -0.386 0.000 0.912 159 D CB 1.677 42.360 40.800 -0.195 0.000 1.193 159 D HN 0.200 nan 8.370 nan 0.000 0.427 160 Y N -0.337 119.927 120.300 -0.060 0.000 2.534 160 Y HA 0.248 4.811 4.550 0.022 0.000 0.345 160 Y C 0.140 176.039 175.900 -0.002 0.000 1.031 160 Y CA -1.009 57.051 58.100 -0.066 0.000 1.022 160 Y CB 1.942 40.372 38.460 -0.049 0.000 1.292 160 Y HN 0.235 nan 8.280 nan 0.000 0.459 161 E N 1.303 121.593 120.200 0.150 0.000 2.207 161 E HA 0.642 5.005 4.350 0.022 0.000 0.270 161 E C -0.923 175.739 176.600 0.103 0.000 0.927 161 E CA -0.737 55.700 56.400 0.063 0.000 0.799 161 E CB 1.306 30.956 29.700 -0.083 0.000 1.172 161 E HN 0.644 nan 8.360 nan 0.000 0.404 162 S N 2.972 118.729 115.700 0.094 0.000 2.654 162 S HA 0.344 4.827 4.470 0.022 0.000 0.283 162 S C 0.033 174.654 174.600 0.035 0.000 1.180 162 S CA -1.017 57.241 58.200 0.096 0.000 1.021 162 S CB 1.345 64.611 63.200 0.111 0.000 1.018 162 S HN 0.511 nan 8.310 nan 0.000 0.532 163 E N 2.372 122.586 120.200 0.024 0.000 2.415 163 E HA 0.220 4.583 4.350 0.022 0.000 0.262 163 E C -2.094 174.528 176.600 0.036 0.000 1.038 163 E CA -1.416 54.988 56.400 0.008 0.000 0.921 163 E CB 0.132 29.827 29.700 -0.008 0.000 0.950 163 E HN 0.527 nan 8.360 nan 0.000 0.438 164 P HA 0.194 nan 4.420 nan 0.000 0.278 164 P C -0.773 176.603 177.300 0.127 0.000 1.238 164 P CA -0.530 62.646 63.100 0.127 0.000 0.794 164 P CB 0.859 32.607 31.700 0.081 0.000 0.955 165 L N 3.219 124.550 121.223 0.180 0.000 2.410 165 L HA 0.508 4.861 4.340 0.022 0.000 0.270 165 L C -0.663 176.323 176.870 0.193 0.000 0.983 165 L CA -0.818 54.115 54.840 0.155 0.000 0.822 165 L CB 1.295 43.427 42.059 0.122 0.000 1.285 165 L HN 0.222 nan 8.230 nan 0.000 0.409 166 N N 4.818 123.606 118.700 0.146 0.000 2.518 166 N HA 0.584 5.337 4.740 0.022 0.000 0.283 166 N C -1.056 174.547 175.510 0.155 0.000 1.119 166 N CA -0.008 53.128 53.050 0.143 0.000 0.983 166 N CB 1.461 40.006 38.487 0.097 0.000 1.139 166 N HN 0.566 nan 8.380 nan 0.000 0.465 167 I N 0.953 121.630 120.570 0.179 0.000 2.571 167 I HA 0.195 4.379 4.170 0.022 0.000 0.289 167 I C -0.640 175.555 176.117 0.130 0.000 1.115 167 I CA -0.491 60.906 61.300 0.161 0.000 1.045 167 I CB 2.252 40.382 38.000 0.216 0.000 1.238 167 I HN 0.181 nan 8.210 nan 0.000 0.424 168 T N 5.211 119.820 114.554 0.091 0.000 2.812 168 T HA 0.424 4.787 4.350 0.022 0.000 0.282 168 T C -0.467 174.269 174.700 0.059 0.000 0.990 168 T CA -0.475 61.668 62.100 0.072 0.000 0.960 168 T CB 2.164 71.066 68.868 0.057 0.000 0.948 168 T HN 0.148 nan 8.240 nan 0.000 0.438 169 V N 5.877 125.824 119.914 0.055 0.000 2.311 169 V HA 0.448 4.581 4.120 0.022 0.000 0.275 169 V C 0.359 176.473 176.094 0.034 0.000 1.022 169 V CA -0.760 61.565 62.300 0.042 0.000 0.830 169 V CB 0.309 32.156 31.823 0.041 0.000 1.012 169 V HN 0.780 nan 8.190 nan 0.000 0.452 170 I N 3.718 124.306 120.570 0.030 0.000 2.918 170 I HA 0.708 4.892 4.170 0.022 0.000 0.316 170 I C 0.029 176.158 176.117 0.021 0.000 1.001 170 I CA -0.685 60.630 61.300 0.025 0.000 1.142 170 I CB 1.443 39.458 38.000 0.025 0.000 1.356 170 I HN 0.594 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 4.333 4.320 0.022 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