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 1rpq_1_D DATA FIRST_RESID 4 DATA SEQUENCE KPKVSLNPPW NRIFKGENVT LTcNGNNFFX 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 0.000 176.619 176.600 0.032 0.000 0.988 4 K CA 0.000 56.305 56.287 0.030 0.000 0.838 4 K CB 0.000 32.524 32.500 0.040 0.000 1.064 5 P HA 0.263 nan 4.420 nan 0.000 0.281 5 P C -1.590 175.690 177.300 -0.033 0.000 1.249 5 P CA -0.015 63.074 63.100 -0.018 0.000 0.810 5 P CB 1.611 33.249 31.700 -0.102 0.000 1.008 6 K N 1.030 121.409 120.400 -0.034 0.000 2.553 6 K HA 0.367 4.687 4.320 0.000 0.000 0.250 6 K C -1.139 175.457 176.600 -0.006 0.000 0.953 6 K CA -0.748 55.531 56.287 -0.014 0.000 0.800 6 K CB 1.873 34.377 32.500 0.006 0.000 1.243 6 K HN 0.140 nan 8.250 nan 0.000 0.435 7 V N 2.948 122.874 119.914 0.020 0.000 2.686 7 V HA 0.338 4.458 4.120 0.000 0.000 0.295 7 V C 0.035 176.156 176.094 0.045 0.000 1.055 7 V CA -0.276 62.072 62.300 0.079 0.000 1.050 7 V CB 1.170 33.094 31.823 0.167 0.000 0.984 7 V HN 0.897 nan 8.190 nan 0.000 0.482 8 S N 4.985 120.707 115.700 0.037 0.000 2.570 8 S HA 0.823 5.293 4.470 0.000 0.000 0.286 8 S C -1.088 173.481 174.600 -0.051 0.000 1.099 8 S CA -0.931 57.261 58.200 -0.014 0.000 0.913 8 S CB 1.651 64.838 63.200 -0.022 0.000 1.085 8 S HN 0.464 nan 8.310 nan 0.000 0.480 9 L N 1.794 122.960 121.223 -0.094 0.000 2.331 9 L HA 0.674 5.014 4.340 0.000 0.000 0.275 9 L C -0.471 176.295 176.870 -0.173 0.000 1.022 9 L CA -0.847 53.910 54.840 -0.138 0.000 0.812 9 L CB 1.512 43.487 42.059 -0.140 0.000 1.257 9 L HN 0.864 nan 8.230 nan 0.000 0.435 10 N N 1.684 120.279 118.700 -0.174 0.000 2.571 10 N HA 0.404 5.144 4.740 0.000 0.000 0.286 10 N C -2.806 172.606 175.510 -0.165 0.000 1.138 10 N CA -1.038 51.901 53.050 -0.185 0.000 0.859 10 N CB 2.027 40.427 38.487 -0.144 0.000 1.414 10 N HN 0.184 nan 8.380 nan 0.000 0.529 11 P HA 0.178 nan 4.420 nan 0.000 0.270 11 P C -2.049 174.989 177.300 -0.436 0.000 1.223 11 P CA -1.006 61.896 63.100 -0.331 0.000 0.785 11 P CB 0.451 32.002 31.700 -0.250 0.000 0.923 12 P HA -0.081 nan 4.420 nan 0.000 0.231 12 P C -0.623 176.437 177.300 -0.400 0.000 1.158 12 P CA 0.643 63.401 63.100 -0.569 0.000 0.763 12 P CB -0.185 31.094 31.700 -0.701 0.000 0.805 13 W N 1.755 123.013 121.300 -0.071 0.000 2.529 13 W HA 0.080 4.740 4.660 0.000 0.000 0.319 13 W C 1.256 177.752 176.519 -0.038 0.000 1.362 13 W CA -1.037 56.273 57.345 -0.059 0.000 1.348 13 W CB -0.468 28.934 29.460 -0.096 0.000 1.403 13 W HN 0.014 nan 8.180 nan 0.000 0.519 14 N N 2.573 121.404 118.700 0.219 0.000 2.409 14 N HA -0.095 4.645 4.740 0.000 0.000 0.179 14 N C 0.043 175.672 175.510 0.198 0.000 1.032 14 N CA 0.542 53.687 53.050 0.159 0.000 0.898 14 N CB -0.073 38.511 38.487 0.161 0.000 0.971 14 N HN 0.395 nan 8.380 nan 0.000 0.441 15 R N 0.901 121.529 120.500 0.213 0.000 2.294 15 R HA 0.607 4.947 4.340 0.000 0.000 0.319 15 R C 0.031 176.384 176.300 0.089 0.000 0.984 15 R CA -0.622 55.612 56.100 0.224 0.000 0.861 15 R CB 1.545 31.880 30.300 0.057 0.000 1.104 15 R HN 0.286 nan 8.270 nan 0.000 0.451 16 I N -1.711 118.942 120.570 0.139 0.000 3.195 16 I HA 0.530 4.700 4.170 0.000 0.000 0.313 16 I C -1.146 175.004 176.117 0.055 0.000 1.237 16 I CA -1.323 59.986 61.300 0.017 0.000 0.963 16 I CB 1.902 39.940 38.000 0.064 0.000 1.278 16 I HN 0.347 nan 8.210 nan 0.000 0.460 17 F N 1.452 121.463 119.950 0.102 0.000 2.370 17 F HA 0.370 4.897 4.527 0.000 0.000 0.324 17 F C 0.819 176.567 175.800 -0.087 0.000 1.116 17 F CA -0.580 57.449 58.000 0.048 0.000 1.123 17 F CB 1.055 39.964 39.000 -0.152 0.000 1.238 17 F HN 0.455 nan 8.300 nan 0.000 0.536 18 K N 1.221 121.731 120.400 0.182 0.000 2.402 18 K HA 0.293 4.613 4.320 0.000 0.000 0.285 18 K C 0.687 177.179 176.600 -0.180 0.000 1.054 18 K CA 0.974 57.196 56.287 -0.108 0.000 1.001 18 K CB -0.126 32.274 32.500 -0.167 0.000 0.946 18 K HN 0.892 nan 8.250 nan 0.000 0.473 19 G N 3.042 111.740 108.800 -0.170 0.000 2.231 19 G HA2 -0.198 3.762 3.960 0.000 0.000 0.206 19 G HA3 -0.198 3.762 3.960 0.000 0.000 0.206 19 G C -0.142 174.656 174.900 -0.171 0.000 0.996 19 G CA -0.204 44.780 45.100 -0.194 0.000 0.645 19 G HN 0.645 nan 8.290 nan 0.000 0.498 20 E N 0.422 120.546 120.200 -0.127 0.000 2.385 20 E HA 0.491 4.841 4.350 0.000 0.000 0.254 20 E C -0.378 176.177 176.600 -0.075 0.000 1.228 20 E CA -0.565 55.784 56.400 -0.084 0.000 0.956 20 E CB 0.411 30.105 29.700 -0.010 0.000 1.116 20 E HN 0.257 nan 8.360 nan 0.000 0.507 21 N N 0.057 118.717 118.700 -0.066 0.000 2.272 21 N HA 0.494 5.234 4.740 0.000 0.000 0.305 21 N C -1.391 174.071 175.510 -0.081 0.000 1.103 21 N CA -0.513 52.489 53.050 -0.079 0.000 0.791 21 N CB 2.328 40.767 38.487 -0.080 0.000 1.356 21 N HN 0.192 nan 8.380 nan 0.000 0.486 22 V N 0.231 120.076 119.914 -0.115 0.000 3.087 22 V HA 0.649 4.769 4.120 0.000 0.000 0.306 22 V C -1.323 174.658 176.094 -0.188 0.000 1.187 22 V CA -0.329 61.888 62.300 -0.138 0.000 0.999 22 V CB 2.430 34.169 31.823 -0.141 0.000 1.049 22 V HN 0.733 nan 8.190 nan 0.000 0.431 23 T N 6.736 121.176 114.554 -0.191 0.000 2.890 23 T HA 0.543 4.893 4.350 0.000 0.000 0.295 23 T C -0.703 173.863 174.700 -0.223 0.000 0.993 23 T CA -0.304 61.669 62.100 -0.211 0.000 0.979 23 T CB 0.858 69.636 68.868 -0.150 0.000 0.967 23 T HN 0.592 nan 8.240 nan 0.000 0.441 24 L N 3.070 124.099 121.223 -0.325 0.000 2.292 24 L HA 0.575 4.915 4.340 0.000 0.000 0.284 24 L C 0.291 177.113 176.870 -0.080 0.000 1.065 24 L CA -0.684 53.995 54.840 -0.269 0.000 0.806 24 L CB 0.578 42.341 42.059 -0.493 0.000 1.175 24 L HN 0.509 nan 8.230 nan 0.000 0.431 25 T N 1.471 116.075 114.554 0.083 0.000 2.807 25 T HA 0.225 4.575 4.350 0.000 0.000 0.279 25 T C -0.475 174.366 174.700 0.234 0.000 0.993 25 T CA -0.373 61.833 62.100 0.177 0.000 0.970 25 T CB 1.690 70.593 68.868 0.058 0.000 0.950 25 T HN 0.656 nan 8.240 nan 0.000 0.441 26 c N 4.383 123.114 118.600 0.217 0.000 2.369 26 c HA 0.435 5.005 4.570 0.000 0.000 0.358 26 c C 0.975 175.044 174.090 -0.036 0.000 1.274 26 c CA -0.450 55.840 56.329 -0.067 0.000 1.935 26 c CB -1.047 41.184 42.510 -0.465 0.000 2.431 26 c HN 1.041 nan 8.230 nan 0.000 0.545 27 N N 3.266 121.934 118.700 -0.053 0.000 2.594 27 N HA -0.140 4.600 4.740 0.000 0.000 0.331 27 N C 0.428 175.970 175.510 0.053 0.000 1.147 27 N CA 1.205 54.264 53.050 0.014 0.000 0.757 27 N CB 0.229 38.734 38.487 0.031 0.000 1.015 27 N HN 0.986 nan 8.380 nan 0.000 0.574 28 G N 3.191 112.010 108.800 0.033 0.000 2.363 28 G HA2 0.071 4.031 3.960 0.000 0.000 0.285 28 G HA3 0.071 4.031 3.960 0.000 0.000 0.285 28 G C -0.300 174.611 174.900 0.020 0.000 1.084 28 G CA -0.313 44.799 45.100 0.020 0.000 1.216 28 G HN 0.668 nan 8.290 nan 0.000 0.429 29 N N 2.017 120.699 118.700 -0.030 0.000 2.576 29 N HA 0.150 4.890 4.740 0.000 0.000 0.269 29 N C -0.033 175.363 175.510 -0.189 0.000 1.058 29 N CA -0.713 52.294 53.050 -0.071 0.000 0.860 29 N CB 1.374 39.776 38.487 -0.141 0.000 1.249 29 N HN 0.288 nan 8.380 nan 0.000 0.525 30 N N 1.192 119.869 118.700 -0.038 0.000 2.416 30 N HA 0.018 4.758 4.740 0.000 0.000 0.215 30 N C -0.375 175.176 175.510 0.068 0.000 1.208 30 N CA -0.018 53.025 53.050 -0.012 0.000 0.834 30 N CB -0.512 37.998 38.487 0.038 0.000 1.072 30 N HN 0.460 nan 8.380 nan 0.000 0.472 31 F N 0.760 120.722 119.950 0.021 0.000 2.413 31 F HA 0.407 4.934 4.527 0.000 0.000 0.359 31 F C 0.595 176.368 175.800 -0.044 0.000 1.122 31 F CA -2.551 55.450 58.000 0.001 0.000 1.160 31 F CB -0.598 38.346 39.000 -0.093 0.000 1.146 31 F HN -0.040 nan 8.300 nan 0.000 0.514 35 S N 1.661 117.291 115.700 -0.116 0.000 6.091 35 S HA 0.542 5.012 4.470 0.000 0.000 0.111 35 S C 0.116 174.689 174.600 -0.046 0.000 1.151 35 S CA 0.564 58.720 58.200 -0.072 0.000 1.412 35 S CB 0.985 64.139 63.200 -0.077 0.000 2.012 35 S HN 2.325 nan 8.310 nan 0.000 0.574 36 S N 0.029 115.704 115.700 -0.041 0.000 2.611 36 S HA 0.668 5.138 4.470 0.000 0.000 0.270 36 S C -1.699 172.929 174.600 0.046 0.000 1.131 36 S CA -0.426 57.772 58.200 -0.004 0.000 0.826 36 S CB 1.423 64.619 63.200 -0.007 0.000 1.095 36 S HN 0.695 nan 8.310 nan 0.000 0.461 37 T N 1.670 116.222 114.554 -0.005 0.000 2.937 37 T HA 0.505 4.855 4.350 0.000 0.000 0.297 37 T C -1.220 173.300 174.700 -0.300 0.000 0.991 37 T CA -0.820 61.200 62.100 -0.134 0.000 0.990 37 T CB 1.361 70.126 68.868 -0.171 0.000 0.991 37 T HN 0.653 nan 8.240 nan 0.000 0.440 38 K N 2.193 122.351 120.400 -0.403 0.000 2.183 38 K HA 0.426 4.746 4.320 0.000 0.000 0.274 38 K C -1.100 175.067 176.600 -0.721 0.000 1.009 38 K CA -0.576 55.426 56.287 -0.474 0.000 0.888 38 K CB 1.578 33.848 32.500 -0.383 0.000 1.078 38 K HN 0.534 nan 8.250 nan 0.000 0.459 39 W N 3.198 124.210 121.300 -0.479 0.000 2.475 39 W HA 0.355 5.016 4.660 0.000 0.000 0.317 39 W C -0.761 175.454 176.519 -0.506 0.000 1.046 39 W CA -0.654 56.486 57.345 -0.342 0.000 1.215 39 W CB 0.904 30.291 29.460 -0.122 0.000 1.335 39 W HN 0.419 nan 8.180 nan 0.000 0.471 40 F N 3.235 123.357 119.950 0.287 0.000 2.375 40 F HA 0.176 4.703 4.527 0.000 0.000 0.361 40 F C 0.185 176.027 175.800 0.070 0.000 1.117 40 F CA -0.933 57.149 58.000 0.136 0.000 1.037 40 F CB 0.839 39.875 39.000 0.061 0.000 1.192 40 F HN 0.236 nan 8.300 nan 0.000 0.452 41 H N 4.793 123.849 119.070 -0.024 0.000 2.623 41 H HA 0.329 4.885 4.556 0.000 0.000 0.299 41 H C 0.103 175.315 175.328 -0.193 0.000 1.052 41 H CA -1.307 54.514 56.048 -0.379 0.000 1.231 41 H CB 0.193 29.677 29.762 -0.463 0.000 1.389 41 H HN 0.598 nan 8.280 nan 0.000 0.469 42 N N 3.800 122.463 118.700 -0.063 0.000 2.776 42 N HA -0.175 4.565 4.740 0.000 0.000 0.249 42 N C 1.110 176.594 175.510 -0.043 0.000 1.111 42 N CA 1.572 54.563 53.050 -0.098 0.000 0.711 42 N CB -1.364 36.952 38.487 -0.286 0.000 1.065 42 N HN 1.055 nan 8.380 nan 0.000 0.556 43 G N -2.450 106.365 108.800 0.024 0.000 2.336 43 G HA2 -0.319 3.641 3.960 0.000 0.000 0.233 43 G HA3 -0.319 3.641 3.960 0.000 0.000 0.233 43 G C 0.190 175.157 174.900 0.111 0.000 1.053 43 G CA 0.468 45.582 45.100 0.024 0.000 0.625 43 G HN 0.581 nan 8.290 nan 0.000 0.511 44 S N 0.763 116.520 115.700 0.095 0.000 2.580 44 S HA 0.569 5.039 4.470 0.000 0.000 0.274 44 S C 0.101 174.841 174.600 0.234 0.000 1.329 44 S CA -0.314 57.960 58.200 0.125 0.000 1.036 44 S CB 1.842 65.053 63.200 0.018 0.000 0.919 44 S HN 0.902 nan 8.310 nan 0.000 0.515 45 L N 3.072 124.422 121.223 0.212 0.000 2.319 45 L HA 0.372 4.712 4.340 0.000 0.000 0.280 45 L C 0.400 177.274 176.870 0.006 0.000 1.099 45 L CA 0.428 55.299 54.840 0.051 0.000 0.828 45 L CB 0.956 43.039 42.059 0.040 0.000 1.150 45 L HN 0.607 nan 8.230 nan 0.000 0.442 46 S N 2.838 118.528 115.700 -0.016 0.000 2.610 46 S HA 0.225 4.695 4.470 0.000 0.000 0.273 46 S C 0.790 175.407 174.600 0.028 0.000 1.274 46 S CA -0.436 57.789 58.200 0.042 0.000 1.023 46 S CB 0.647 63.905 63.200 0.096 0.000 0.962 46 S HN 0.801 nan 8.310 nan 0.000 0.523 47 E N 0.985 121.204 120.200 0.032 0.000 2.505 47 E HA -0.003 4.347 4.350 0.000 0.000 0.197 47 E C -0.246 176.380 176.600 0.042 0.000 1.111 47 E CA 0.118 56.535 56.400 0.027 0.000 0.887 47 E CB 0.141 29.853 29.700 0.020 0.000 0.913 47 E HN 0.452 nan 8.360 nan 0.000 0.517 48 E N 0.475 120.723 120.200 0.080 0.000 2.266 48 E HA 0.057 4.408 4.350 0.000 0.000 0.277 48 E C 0.646 177.374 176.600 0.213 0.000 1.018 48 E CA -0.033 56.447 56.400 0.133 0.000 0.840 48 E CB 0.998 30.753 29.700 0.092 0.000 1.082 48 E HN 0.035 nan 8.360 nan 0.000 0.395 49 T N 0.196 114.846 114.554 0.160 0.000 2.959 49 T HA 0.256 4.606 4.350 0.000 0.000 0.254 49 T C 0.527 175.304 174.700 0.128 0.000 1.003 49 T CA -0.398 61.767 62.100 0.109 0.000 0.950 49 T CB -0.018 68.880 68.868 0.050 0.000 1.090 49 T HN 0.233 nan 8.240 nan 0.000 0.503 50 N N 2.672 121.478 118.700 0.177 0.000 2.399 50 N HA 0.134 4.874 4.740 0.000 0.000 0.250 50 N C 1.358 177.041 175.510 0.288 0.000 1.272 50 N CA 0.646 53.797 53.050 0.169 0.000 0.928 50 N CB 1.237 39.797 38.487 0.121 0.000 1.158 50 N HN 0.450 nan 8.380 nan 0.000 0.463 51 S N -1.173 114.650 115.700 0.205 0.000 2.555 51 S HA 0.031 4.501 4.470 0.000 0.000 0.230 51 S C 0.356 175.186 174.600 0.384 0.000 0.978 51 S CA 0.063 58.398 58.200 0.224 0.000 0.934 51 S CB 0.139 63.425 63.200 0.144 0.000 0.766 51 S HN 0.348 nan 8.310 nan 0.000 0.533 52 S N 1.737 117.623 115.700 0.311 0.000 2.659 52 S HA 0.563 5.033 4.470 0.000 0.000 0.312 52 S C -1.116 173.461 174.600 -0.039 0.000 1.114 52 S CA -0.735 57.559 58.200 0.158 0.000 1.063 52 S CB 1.486 64.712 63.200 0.044 0.000 0.996 52 S HN 0.416 nan 8.310 nan 0.000 0.478 53 L N 4.618 125.596 121.223 -0.408 0.000 2.260 53 L HA 0.503 4.843 4.340 0.000 0.000 0.289 53 L C -0.660 175.950 176.870 -0.433 0.000 1.057 53 L CA -0.119 54.327 54.840 -0.658 0.000 0.811 53 L CB 0.339 41.533 42.059 -1.441 0.000 1.184 53 L HN 0.453 nan 8.230 nan 0.000 0.429 54 N N 6.781 125.314 118.700 -0.278 0.000 2.426 54 N HA 0.363 5.103 4.740 0.000 0.000 0.257 54 N C -0.736 174.657 175.510 -0.196 0.000 1.002 54 N CA -0.133 52.792 53.050 -0.209 0.000 0.942 54 N CB 1.542 39.947 38.487 -0.136 0.000 1.112 54 N HN 0.583 nan 8.380 nan 0.000 0.499 55 I N 2.230 122.676 120.570 -0.206 0.000 2.331 55 I HA 0.299 4.469 4.170 0.000 0.000 0.292 55 I C -0.083 175.960 176.117 -0.124 0.000 0.998 55 I CA -0.745 60.454 61.300 -0.168 0.000 1.267 55 I CB 1.356 39.234 38.000 -0.204 0.000 1.386 55 I HN -0.039 nan 8.210 nan 0.000 0.476 56 V N 5.993 125.850 119.914 -0.095 0.000 2.735 56 V HA 0.340 4.460 4.120 0.000 0.000 0.310 56 V C 0.224 176.274 176.094 -0.073 0.000 1.061 56 V CA -0.761 61.490 62.300 -0.081 0.000 0.913 56 V CB 1.795 33.576 31.823 -0.070 0.000 1.005 56 V HN 0.864 nan 8.190 nan 0.000 0.428 57 N N 1.800 120.452 118.700 -0.080 0.000 2.727 57 N HA -0.189 4.551 4.740 0.000 0.000 0.249 57 N C 0.458 175.917 175.510 -0.086 0.000 1.048 57 N CA 0.954 53.953 53.050 -0.085 0.000 0.714 57 N CB -0.585 37.860 38.487 -0.069 0.000 0.959 57 N HN 1.196 nan 8.380 nan 0.000 0.544 58 A N 0.196 122.963 122.820 -0.088 0.000 2.610 58 A HA -0.057 4.263 4.320 0.000 0.000 0.250 58 A C 0.718 178.231 177.584 -0.119 0.000 0.978 58 A CA 0.909 52.895 52.037 -0.086 0.000 0.827 58 A CB 0.168 19.122 19.000 -0.078 0.000 0.867 58 A HN 0.365 nan 8.150 nan 0.000 0.495 59 K N 1.565 121.912 120.400 -0.088 0.000 2.238 59 K HA 0.550 4.870 4.320 0.000 0.000 0.239 59 K C 0.142 176.690 176.600 -0.086 0.000 0.987 59 K CA -0.687 55.534 56.287 -0.110 0.000 0.857 59 K CB 0.941 33.444 32.500 0.004 0.000 1.154 59 K HN 0.487 nan 8.250 nan 0.000 0.439 60 F N 1.427 121.407 119.950 0.050 0.000 2.120 60 F HA -0.222 4.305 4.527 0.000 0.000 0.300 60 F C 1.857 177.689 175.800 0.055 0.000 1.095 60 F CA 1.248 59.269 58.000 0.035 0.000 1.249 60 F CB -0.077 38.931 39.000 0.013 0.000 0.995 60 F HN 0.619 nan 8.300 nan 0.000 0.480 61 E N 0.265 120.611 120.200 0.244 0.000 2.187 61 E HA -0.216 4.134 4.350 0.000 0.000 0.199 61 E C 1.561 178.310 176.600 0.248 0.000 1.004 61 E CA 1.514 58.027 56.400 0.189 0.000 0.813 61 E CB -0.585 29.200 29.700 0.141 0.000 0.736 61 E HN 0.357 nan 8.360 nan 0.000 0.468 62 D N 0.207 120.730 120.400 0.205 0.000 2.350 62 D HA -0.005 4.635 4.640 0.000 0.000 0.216 62 D C 0.212 176.653 176.300 0.236 0.000 0.968 62 D CA 0.366 54.492 54.000 0.209 0.000 0.894 62 D CB -0.060 40.785 40.800 0.075 0.000 0.909 62 D HN 0.021 nan 8.370 nan 0.000 0.520 63 S N -0.337 115.507 115.700 0.240 0.000 2.589 63 S HA 0.477 4.947 4.470 0.000 0.000 0.265 63 S C 0.898 175.714 174.600 0.360 0.000 1.342 63 S CA 0.228 58.574 58.200 0.244 0.000 1.005 63 S CB 1.391 64.695 63.200 0.173 0.000 0.909 63 S HN 0.473 nan 8.310 nan 0.000 0.555 64 G N 0.446 109.456 108.800 0.349 0.000 2.331 64 G HA2 0.052 4.012 3.960 0.000 0.000 0.402 64 G HA3 0.052 4.012 3.960 0.000 0.000 0.402 64 G C -1.298 173.829 174.900 0.377 0.000 1.275 64 G CA -0.840 44.477 45.100 0.363 0.000 1.003 64 G HN 0.725 nan 8.290 nan 0.000 0.500 65 E N -0.454 119.900 120.200 0.256 0.000 2.283 65 E HA 0.602 4.953 4.350 0.000 0.000 0.278 65 E C -1.236 175.359 176.600 -0.009 0.000 1.027 65 E CA -0.544 55.880 56.400 0.040 0.000 0.843 65 E CB 0.705 30.431 29.700 0.044 0.000 1.062 65 E HN 0.407 nan 8.360 nan 0.000 0.401 66 Y N 2.587 122.857 120.300 -0.050 0.000 2.425 66 Y HA 0.433 4.983 4.550 0.000 0.000 0.344 66 Y C -0.256 175.718 175.900 0.124 0.000 0.969 66 Y CA -0.759 57.392 58.100 0.084 0.000 1.052 66 Y CB 2.167 40.641 38.460 0.024 0.000 1.215 66 Y HN 0.375 nan 8.280 nan 0.000 0.451 67 K N 2.133 122.782 120.400 0.415 0.000 2.508 67 K HA 0.762 5.082 4.320 0.000 0.000 0.260 67 K C -1.558 175.202 176.600 0.267 0.000 0.949 67 K CA -0.815 55.650 56.287 0.298 0.000 0.834 67 K CB 2.235 34.876 32.500 0.235 0.000 1.365 67 K HN 0.761 nan 8.250 nan 0.000 0.437 68 c N -0.339 118.210 118.600 -0.085 0.000 2.634 68 c HA 0.686 5.256 4.570 0.000 0.000 0.313 68 c C -0.927 172.957 174.090 -0.344 0.000 1.198 68 c CA -0.631 55.340 56.329 -0.596 0.000 1.605 68 c CB 1.372 43.066 42.510 -1.361 0.000 2.196 68 c HN 0.929 nan 8.230 nan 0.000 0.486 69 Q N 0.819 120.399 119.800 -0.366 0.000 2.323 69 Q HA 0.421 4.761 4.340 0.000 0.000 0.271 69 Q C -0.452 175.441 176.000 -0.177 0.000 1.048 69 Q CA -0.471 55.238 55.803 -0.156 0.000 0.792 69 Q CB 1.435 30.234 28.738 0.102 0.000 1.280 69 Q HN 0.970 nan 8.270 nan 0.000 0.441 70 H N 1.442 120.453 119.070 -0.099 0.000 2.320 70 H HA 0.248 4.804 4.556 0.000 0.000 0.318 70 H C -0.205 175.097 175.328 -0.043 0.000 1.098 70 H CA 0.792 56.787 56.048 -0.088 0.000 1.569 70 H CB 0.681 30.400 29.762 -0.071 0.000 1.506 70 H HN 0.543 nan 8.280 nan 0.000 0.632 71 Q N 1.392 121.270 119.800 0.130 0.000 2.274 71 Q HA 0.276 4.616 4.340 0.000 0.000 0.260 71 Q C -0.539 175.489 176.000 0.048 0.000 0.974 71 Q CA -0.454 55.386 55.803 0.063 0.000 0.876 71 Q CB 1.829 30.597 28.738 0.050 0.000 1.297 71 Q HN 0.283 nan 8.270 nan 0.000 0.446 72 Q N 1.587 121.408 119.800 0.035 0.000 2.580 72 Q HA 0.031 4.371 4.340 0.000 0.000 0.232 72 Q C -0.008 176.004 176.000 0.019 0.000 1.326 72 Q CA 0.057 55.878 55.803 0.030 0.000 0.887 72 Q CB 0.062 28.815 28.738 0.025 0.000 1.617 72 Q HN 0.462 nan 8.270 nan 0.000 0.554 73 V N 0.539 120.464 119.914 0.019 0.000 4.060 73 V HA 0.142 4.262 4.120 0.000 0.000 0.170 73 V C -0.389 175.708 176.094 0.006 0.000 1.358 73 V CA -0.012 62.294 62.300 0.011 0.000 1.213 73 V CB 1.030 32.861 31.823 0.013 0.000 1.269 73 V HN 0.513 nan 8.190 nan 0.000 0.591 74 N N 0.337 119.043 118.700 0.009 0.000 2.331 74 N HA 0.461 5.201 4.740 0.000 0.000 0.280 74 N C -1.204 174.305 175.510 -0.002 0.000 1.155 74 N CA -0.487 52.563 53.050 -0.001 0.000 0.822 74 N CB 2.517 41.003 38.487 -0.001 0.000 1.619 74 N HN 0.357 nan 8.380 nan 0.000 0.476 75 E N -0.011 120.180 120.200 -0.015 0.000 2.312 75 E HA 0.379 4.729 4.350 0.000 0.000 0.259 75 E C 0.149 176.735 176.600 -0.023 0.000 1.122 75 E CA -0.671 55.720 56.400 -0.016 0.000 0.922 75 E CB 0.819 30.497 29.700 -0.037 0.000 1.109 75 E HN 0.613 nan 8.360 nan 0.000 0.442 76 S N 0.612 116.293 115.700 -0.032 0.000 2.632 76 S HA 0.172 4.642 4.470 0.000 0.000 0.267 76 S C 0.169 174.764 174.600 -0.007 0.000 1.276 76 S CA -0.981 57.201 58.200 -0.030 0.000 0.998 76 S CB 0.907 64.072 63.200 -0.059 0.000 0.953 76 S HN 0.302 nan 8.310 nan 0.000 0.547 77 E N 1.675 121.876 120.200 0.001 0.000 2.383 77 E HA 0.295 4.645 4.350 0.000 0.000 0.264 77 E C -2.300 174.297 176.600 -0.005 0.000 1.050 77 E CA -1.902 54.504 56.400 0.009 0.000 0.896 77 E CB -0.175 29.540 29.700 0.024 0.000 0.982 77 E HN 0.450 nan 8.360 nan 0.000 0.424 78 P HA 0.042 nan 4.420 nan 0.000 0.269 78 P C -0.801 176.355 177.300 -0.241 0.000 1.209 78 P CA -0.003 62.991 63.100 -0.177 0.000 0.776 78 P CB 0.598 32.149 31.700 -0.248 0.000 0.876 79 V N 4.147 123.884 119.914 -0.294 0.000 2.483 79 V HA 0.294 4.415 4.120 0.000 0.000 0.297 79 V C -0.856 175.095 176.094 -0.238 0.000 1.027 79 V CA -0.525 61.680 62.300 -0.158 0.000 0.855 79 V CB 0.935 32.755 31.823 -0.005 0.000 0.995 79 V HN 0.390 nan 8.190 nan 0.000 0.424 80 Y N 5.067 125.459 120.300 0.152 0.000 2.326 80 Y HA 0.670 5.220 4.550 0.000 0.000 0.337 80 Y C -0.092 175.898 175.900 0.150 0.000 1.023 80 Y CA -0.631 57.571 58.100 0.170 0.000 1.143 80 Y CB 1.633 40.176 38.460 0.138 0.000 1.183 80 Y HN 0.541 nan 8.280 nan 0.000 0.485 81 L N 3.763 125.163 121.223 0.294 0.000 2.341 81 L HA 0.550 4.890 4.340 0.000 0.000 0.278 81 L C -0.886 176.110 176.870 0.209 0.000 1.005 81 L CA -0.592 54.361 54.840 0.189 0.000 0.818 81 L CB 1.702 43.795 42.059 0.056 0.000 1.259 81 L HN 0.698 nan 8.230 nan 0.000 0.418 82 E N 3.532 123.854 120.200 0.203 0.000 2.199 82 E HA 0.537 4.888 4.350 0.000 0.000 0.265 82 E C -1.686 174.987 176.600 0.123 0.000 0.882 82 E CA -0.802 55.675 56.400 0.129 0.000 0.759 82 E CB 1.975 31.745 29.700 0.118 0.000 1.148 82 E HN 0.522 nan 8.360 nan 0.000 0.412 83 V N 5.615 125.526 119.914 -0.006 0.000 2.370 83 V HA 0.374 4.494 4.120 0.000 0.000 0.279 83 V C -0.532 175.560 176.094 -0.004 0.000 1.029 83 V CA -0.338 61.989 62.300 0.045 0.000 0.870 83 V CB 0.133 31.932 31.823 -0.039 0.000 0.984 83 V HN 0.532 nan 8.190 nan 0.000 0.451 84 F N 1.994 122.038 119.950 0.156 0.000 2.518 84 F HA 0.677 5.204 4.527 0.000 0.000 0.338 84 F C 0.779 176.837 175.800 0.431 0.000 1.065 84 F CA -0.953 57.222 58.000 0.292 0.000 1.012 84 F CB 1.908 41.010 39.000 0.170 0.000 1.297 84 F HN 0.335 nan 8.300 nan 0.000 0.489 85 S N 0.887 116.971 115.700 0.640 0.000 2.564 85 S HA 0.221 4.691 4.470 0.000 0.000 0.141 85 S C -1.533 173.075 174.600 0.014 0.000 1.474 85 S CA -0.503 57.913 58.200 0.360 0.000 1.236 85 S CB -0.427 62.952 63.200 0.298 0.000 1.481 85 S HN 0.681 nan 8.310 nan 0.000 0.397 86 D N 0.199 120.694 120.400 0.158 0.000 2.585 86 D HA 0.399 5.039 4.640 0.000 0.000 0.254 86 D C 0.261 176.456 176.300 -0.175 0.000 1.067 86 D CA -0.636 53.368 54.000 0.007 0.000 1.090 86 D CB 1.172 42.120 40.800 0.247 0.000 1.408 86 D HN 0.449 nan 8.370 nan 0.000 0.554 87 W N -0.042 121.137 121.300 -0.203 0.000 2.443 87 W HA 0.221 4.881 4.660 0.000 0.000 0.296 87 W C 0.599 177.120 176.519 0.004 0.000 1.202 87 W CA 0.221 57.384 57.345 -0.303 0.000 1.312 87 W CB 0.353 29.365 29.460 -0.747 0.000 1.120 87 W HN -0.017 nan 8.180 nan 0.000 0.536 88 L N 0.743 122.184 121.223 0.363 0.000 2.381 88 L HA 0.509 4.849 4.340 0.000 0.000 0.268 88 L C -1.260 175.740 176.870 0.217 0.000 0.997 88 L CA -1.300 53.727 54.840 0.312 0.000 0.818 88 L CB 2.074 44.257 42.059 0.207 0.000 1.310 88 L HN -0.333 nan 8.230 nan 0.000 0.416 89 L N 3.724 124.970 121.223 0.037 0.000 2.441 89 L HA 0.499 4.839 4.340 0.000 0.000 0.270 89 L C -1.197 175.516 176.870 -0.261 0.000 0.973 89 L CA -0.404 54.259 54.840 -0.296 0.000 0.842 89 L CB 1.778 43.321 42.059 -0.861 0.000 1.239 89 L HN 0.466 nan 8.230 nan 0.000 0.406 90 L N 4.767 125.865 121.223 -0.207 0.000 2.369 90 L HA 0.400 4.740 4.340 0.000 0.000 0.279 90 L C -0.311 176.434 176.870 -0.208 0.000 1.108 90 L CA 0.744 55.508 54.840 -0.125 0.000 0.852 90 L CB 0.439 42.503 42.059 0.010 0.000 1.169 90 L HN 0.722 nan 8.230 nan 0.000 0.452 91 Q N 4.052 123.680 119.800 -0.287 0.000 2.274 91 Q HA 0.797 5.137 4.340 0.000 0.000 0.260 91 Q C -0.925 174.985 176.000 -0.149 0.000 0.974 91 Q CA -0.802 54.782 55.803 -0.365 0.000 0.876 91 Q CB 1.962 30.111 28.738 -0.981 0.000 1.297 91 Q HN 0.825 nan 8.270 nan 0.000 0.446 92 A N 0.733 123.656 122.820 0.172 0.000 2.386 92 A HA 0.409 4.729 4.320 0.000 0.000 0.311 92 A C 0.652 178.543 177.584 0.512 0.000 1.068 92 A CA -0.587 51.632 52.037 0.303 0.000 0.743 92 A CB 1.252 20.332 19.000 0.133 0.000 1.258 92 A HN 0.849 nan 8.150 nan 0.000 0.429 93 S N 0.834 116.816 115.700 0.470 0.000 2.419 93 S HA 0.306 4.776 4.470 0.000 0.000 0.233 93 S C 0.763 175.434 174.600 0.117 0.000 1.016 93 S CA 1.070 59.391 58.200 0.202 0.000 0.974 93 S CB -0.274 63.099 63.200 0.289 0.000 0.786 93 S HN 2.335 nan 8.310 nan 0.000 0.492 94 A N -0.148 122.751 122.820 0.131 0.000 2.583 94 A HA 0.650 4.970 4.320 0.000 0.000 0.298 94 A C -0.269 177.367 177.584 0.088 0.000 1.055 94 A CA -0.643 51.450 52.037 0.094 0.000 0.714 94 A CB 0.482 19.519 19.000 0.062 0.000 1.277 94 A HN 0.011 nan 8.150 nan 0.000 0.406 95 E N -0.187 120.072 120.200 0.097 0.000 2.400 95 E HA 0.240 4.590 4.350 0.000 0.000 0.195 95 E C -0.106 176.543 176.600 0.081 0.000 1.012 95 E CA 0.965 57.421 56.400 0.094 0.000 0.875 95 E CB 0.735 30.503 29.700 0.112 0.000 0.859 95 E HN 0.470 nan 8.360 nan 0.000 0.498 96 V N 1.464 121.422 119.914 0.075 0.000 2.380 96 V HA 0.348 4.468 4.120 0.000 0.000 0.286 96 V C -0.622 175.501 176.094 0.049 0.000 1.015 96 V CA -0.949 61.390 62.300 0.065 0.000 0.834 96 V CB 1.522 33.387 31.823 0.071 0.000 1.009 96 V HN -0.211 nan 8.190 nan 0.000 0.428 97 V N 4.888 124.824 119.914 0.038 0.000 2.555 97 V HA 0.518 4.638 4.120 0.000 0.000 0.302 97 V C 0.106 176.211 176.094 0.019 0.000 1.038 97 V CA -0.665 61.647 62.300 0.020 0.000 0.887 97 V CB 1.943 33.765 31.823 -0.002 0.000 0.991 97 V HN 0.805 nan 8.190 nan 0.000 0.434 98 M N 2.541 122.149 119.600 0.014 0.000 2.216 98 M HA 0.296 4.776 4.480 0.000 0.000 0.356 98 M C 0.472 176.776 176.300 0.006 0.000 1.205 98 M CA -0.125 55.184 55.300 0.014 0.000 1.122 98 M CB 0.772 33.381 32.600 0.015 0.000 1.571 98 M HN 0.771 nan 8.290 nan 0.000 0.464 99 E N 1.753 121.958 120.200 0.009 0.000 2.752 99 E HA 0.035 4.385 4.350 0.000 0.000 0.241 99 E C 0.831 177.432 176.600 0.001 0.000 1.016 99 E CA 1.108 57.512 56.400 0.006 0.000 0.952 99 E CB 0.018 29.725 29.700 0.011 0.000 0.921 99 E HN 0.886 nan 8.360 nan 0.000 0.515 100 G N 3.345 112.141 108.800 -0.008 0.000 2.380 100 G HA2 -0.237 3.723 3.960 0.000 0.000 0.197 100 G HA3 -0.237 3.723 3.960 0.000 0.000 0.197 100 G C -0.028 174.861 174.900 -0.019 0.000 1.001 100 G CA 0.072 45.166 45.100 -0.009 0.000 0.668 100 G HN 0.639 nan 8.290 nan 0.000 0.483 101 Q N 1.419 121.204 119.800 -0.025 0.000 2.193 101 Q HA 0.718 5.058 4.340 0.000 0.000 0.246 101 Q C -2.711 173.236 176.000 -0.089 0.000 0.959 101 Q CA -2.084 53.698 55.803 -0.036 0.000 0.904 101 Q CB 2.203 30.930 28.738 -0.017 0.000 1.238 101 Q HN 0.273 nan 8.270 nan 0.000 0.469 102 P HA 0.132 nan 4.420 nan 0.000 0.274 102 P C -1.256 175.776 177.300 -0.446 0.000 1.231 102 P CA -0.385 62.510 63.100 -0.341 0.000 0.790 102 P CB 0.821 32.294 31.700 -0.377 0.000 0.951 103 L N 3.393 124.244 121.223 -0.619 0.000 2.376 103 L HA 0.547 4.887 4.340 0.000 0.000 0.275 103 L C -1.544 174.955 176.870 -0.619 0.000 0.987 103 L CA -0.673 53.900 54.840 -0.446 0.000 0.828 103 L CB 0.760 42.673 42.059 -0.242 0.000 1.249 103 L HN 0.150 nan 8.230 nan 0.000 0.409 104 F N 5.652 125.612 119.950 0.016 0.000 2.467 104 F HA 0.644 5.171 4.527 0.000 0.000 0.336 104 F C -0.377 175.492 175.800 0.114 0.000 1.123 104 F CA -0.620 57.417 58.000 0.061 0.000 0.964 104 F CB 1.604 40.672 39.000 0.114 0.000 1.136 104 F HN 0.203 nan 8.300 nan 0.000 0.447 105 L N 3.728 125.048 121.223 0.161 0.000 2.362 105 L HA 0.677 5.018 4.340 0.000 0.000 0.271 105 L C -0.529 176.368 176.870 0.045 0.000 1.002 105 L CA -0.912 53.964 54.840 0.059 0.000 0.818 105 L CB 2.523 44.553 42.059 -0.049 0.000 1.298 105 L HN 0.609 nan 8.230 nan 0.000 0.420 106 R N 1.867 122.330 120.500 -0.062 0.000 2.514 106 R HA 0.329 4.669 4.340 0.000 0.000 0.296 106 R C -1.231 175.040 176.300 -0.047 0.000 1.012 106 R CA -0.500 55.532 56.100 -0.113 0.000 0.897 106 R CB 1.783 31.740 30.300 -0.572 0.000 1.184 106 R HN 0.749 nan 8.270 nan 0.000 0.440 107 c N 5.836 124.491 118.600 0.090 0.000 2.400 107 c HA 0.275 4.845 4.570 0.000 0.000 0.457 107 c C -0.028 174.065 174.090 0.006 0.000 1.020 107 c CA -0.406 55.891 56.329 -0.054 0.000 1.258 107 c CB -1.829 40.510 42.510 -0.286 0.000 1.532 107 c HN 0.775 nan 8.230 nan 0.000 0.537 108 H N 1.966 120.946 119.070 -0.150 0.000 2.929 108 H HA 0.413 4.970 4.556 0.000 0.000 0.317 108 H C 0.641 176.075 175.328 0.178 0.000 1.031 108 H CA 1.258 57.259 56.048 -0.078 0.000 1.466 108 H CB 0.795 30.402 29.762 -0.258 0.000 1.482 108 H HN 0.725 nan 8.280 nan 0.000 0.561 109 G N 5.030 113.818 108.800 -0.021 0.000 2.367 109 G HA2 0.136 4.096 3.960 0.000 0.000 0.314 109 G HA3 0.136 4.096 3.960 0.000 0.000 0.314 109 G C -0.616 174.167 174.900 -0.194 0.000 1.130 109 G CA -0.919 44.200 45.100 0.031 0.000 0.864 109 G HN 0.768 nan 8.290 nan 0.000 0.486 110 W N 3.316 124.290 121.300 -0.543 0.000 2.409 110 W HA -0.006 4.654 4.660 0.000 0.000 0.338 110 W C 0.734 176.683 176.519 -0.950 0.000 1.273 110 W CA 0.365 56.969 57.345 -1.235 0.000 1.299 110 W CB 0.119 28.866 29.460 -1.188 0.000 1.192 110 W HN 0.812 nan 8.180 nan 0.000 0.565 111 R N 3.546 123.163 120.500 -1.471 0.000 3.953 111 R HA -0.338 4.002 4.340 0.000 0.000 0.340 111 R C 0.815 176.773 176.300 -0.571 0.000 1.195 111 R CA 1.090 56.474 56.100 -1.193 0.000 0.929 111 R CB -1.837 27.442 30.300 -1.701 0.000 1.402 111 R HN 0.792 nan 8.270 nan 0.000 0.540 112 N N -1.943 116.590 118.700 -0.277 0.000 2.909 112 N HA -0.178 4.562 4.740 0.000 0.000 0.242 112 N C -0.418 175.179 175.510 0.146 0.000 0.975 112 N CA 1.549 54.629 53.050 0.049 0.000 0.921 112 N CB -0.692 37.842 38.487 0.078 0.000 1.112 112 N HN 0.294 nan 8.380 nan 0.000 0.581 113 W N 2.203 123.517 121.300 0.024 0.000 2.209 113 W HA 0.081 4.741 4.660 0.000 0.000 0.344 113 W C 0.909 177.334 176.519 -0.156 0.000 1.285 113 W CA -0.036 57.315 57.345 0.010 0.000 1.267 113 W CB -0.046 29.532 29.460 0.196 0.000 1.167 113 W HN 0.023 nan 8.180 nan 0.000 0.574 114 D N 1.155 121.489 120.400 -0.109 0.000 2.488 114 D HA 0.116 4.756 4.640 0.000 0.000 0.238 114 D C -0.188 175.809 176.300 -0.506 0.000 1.138 114 D CA 0.403 54.178 54.000 -0.376 0.000 0.873 114 D CB 0.913 41.372 40.800 -0.568 0.000 1.183 114 D HN -0.141 nan 8.370 nan 0.000 0.458 115 V N 3.297 122.912 119.914 -0.499 0.000 2.448 115 V HA 0.343 4.463 4.120 0.000 0.000 0.295 115 V C -0.526 175.232 176.094 -0.560 0.000 1.025 115 V CA -0.738 61.329 62.300 -0.389 0.000 0.859 115 V CB 0.827 32.557 31.823 -0.156 0.000 0.988 115 V HN 0.399 nan 8.190 nan 0.000 0.431 116 Y N 2.283 122.442 120.300 -0.235 0.000 2.621 116 Y HA 0.522 5.072 4.550 0.000 0.000 0.334 116 Y C 0.713 176.420 175.900 -0.322 0.000 1.074 116 Y CA -1.382 56.488 58.100 -0.384 0.000 1.149 116 Y CB 1.271 39.404 38.460 -0.545 0.000 1.302 116 Y HN 0.495 nan 8.280 nan 0.000 0.501 117 K N -0.554 119.721 120.400 -0.210 0.000 3.257 117 K HA -0.134 4.186 4.320 0.000 0.000 0.270 117 K C -1.188 175.173 176.600 -0.398 0.000 0.984 117 K CA 0.171 56.247 56.287 -0.352 0.000 0.739 117 K CB -2.372 30.040 32.500 -0.147 0.000 1.351 117 K HN 0.369 nan 8.250 nan 0.000 0.463 118 V N 1.786 121.516 119.914 -0.306 0.000 2.508 118 V HA 0.289 4.409 4.120 0.000 0.000 0.281 118 V C 1.086 177.031 176.094 -0.247 0.000 1.041 118 V CA -0.103 62.076 62.300 -0.202 0.000 1.016 118 V CB 0.864 32.666 31.823 -0.034 0.000 0.984 118 V HN 0.219 nan 8.190 nan 0.000 0.478 119 I N 5.056 125.475 120.570 -0.252 0.000 2.498 119 I HA 0.428 4.599 4.170 0.000 0.000 0.290 119 I C -1.141 174.771 176.117 -0.342 0.000 1.032 119 I CA -0.655 60.480 61.300 -0.275 0.000 1.073 119 I CB 1.963 39.742 38.000 -0.367 0.000 1.251 119 I HN 0.462 nan 8.210 nan 0.000 0.426 120 Y N 5.273 125.431 120.300 -0.235 0.000 2.328 120 Y HA 0.481 5.031 4.550 0.000 0.000 0.337 120 Y C -0.572 175.144 175.900 -0.307 0.000 1.008 120 Y CA -0.359 57.676 58.100 -0.108 0.000 1.129 120 Y CB 1.058 39.561 38.460 0.072 0.000 1.185 120 Y HN 0.313 nan 8.280 nan 0.000 0.476 121 Y N 1.502 121.695 120.300 -0.178 0.000 2.487 121 Y HA 0.559 5.109 4.550 0.000 0.000 0.337 121 Y C -0.132 175.641 175.900 -0.211 0.000 1.076 121 Y CA -1.597 56.311 58.100 -0.320 0.000 1.115 121 Y CB 1.782 39.738 38.460 -0.840 0.000 1.235 121 Y HN 0.335 nan 8.280 nan 0.000 0.468 122 K N 1.739 122.103 120.400 -0.060 0.000 2.578 122 K HA 0.239 4.559 4.320 0.000 0.000 0.250 122 K C -1.317 175.205 176.600 -0.131 0.000 0.955 122 K CA -0.427 55.660 56.287 -0.333 0.000 0.825 122 K CB 0.807 32.946 32.500 -0.602 0.000 1.151 122 K HN 0.779 nan 8.250 nan 0.000 0.432 123 D N 3.293 123.656 120.400 -0.061 0.000 2.837 123 D HA -0.199 4.441 4.640 0.000 0.000 0.230 123 D C 0.676 177.024 176.300 0.081 0.000 1.152 123 D CA 1.897 55.906 54.000 0.014 0.000 0.736 123 D CB -1.111 39.671 40.800 -0.030 0.000 1.084 123 D HN 1.108 nan 8.370 nan 0.000 0.429 124 G N -0.583 108.326 108.800 0.182 0.000 2.217 124 G HA2 -0.325 3.635 3.960 0.000 0.000 0.246 124 G HA3 -0.325 3.635 3.960 0.000 0.000 0.246 124 G C 0.050 175.078 174.900 0.214 0.000 0.990 124 G CA 0.403 45.628 45.100 0.208 0.000 0.627 124 G HN 0.476 nan 8.290 nan 0.000 0.522 125 E N 0.696 120.987 120.200 0.152 0.000 2.175 125 E HA 0.598 4.948 4.350 0.000 0.000 0.278 125 E C 0.409 177.056 176.600 0.079 0.000 0.969 125 E CA -0.129 56.341 56.400 0.117 0.000 0.796 125 E CB 1.533 31.255 29.700 0.036 0.000 1.104 125 E HN 0.583 nan 8.360 nan 0.000 0.395 126 A N 4.345 127.165 122.820 0.000 0.000 2.438 126 A HA 0.097 4.417 4.320 0.000 0.000 0.280 126 A C 0.771 178.245 177.584 -0.184 0.000 1.160 126 A CA 0.036 51.885 52.037 -0.313 0.000 0.821 126 A CB -0.091 18.722 19.000 -0.312 0.000 1.101 126 A HN 0.757 nan 8.150 nan 0.000 0.515 127 L N 1.329 122.453 121.223 -0.164 0.000 2.084 127 L HA 0.123 4.463 4.340 0.000 0.000 0.202 127 L C 1.030 177.826 176.870 -0.122 0.000 1.074 127 L CA 1.154 55.946 54.840 -0.080 0.000 0.757 127 L CB -0.138 41.928 42.059 0.012 0.000 0.918 127 L HN 0.647 nan 8.230 nan 0.000 0.444 128 K N -1.767 118.548 120.400 -0.142 0.000 2.512 128 K HA 0.395 4.715 4.320 0.000 0.000 0.263 128 K C -1.809 174.667 176.600 -0.207 0.000 0.966 128 K CA -0.613 55.497 56.287 -0.294 0.000 0.851 128 K CB 2.736 34.906 32.500 -0.551 0.000 1.395 128 K HN -0.183 nan 8.250 nan 0.000 0.440 129 Y N 1.152 121.143 120.300 -0.515 0.000 2.396 129 Y HA 0.435 4.985 4.550 0.000 0.000 0.332 129 Y C -1.867 173.837 175.900 -0.327 0.000 1.034 129 Y CA -0.622 57.310 58.100 -0.281 0.000 1.057 129 Y CB 1.285 39.631 38.460 -0.191 0.000 1.220 129 Y HN 0.510 nan 8.280 nan 0.000 0.440 130 W N 7.834 129.207 121.300 0.123 0.000 2.647 130 W HA 0.122 4.782 4.660 0.000 0.000 0.328 130 W C 0.058 176.614 176.519 0.063 0.000 1.018 130 W CA -1.336 56.114 57.345 0.175 0.000 1.245 130 W CB 1.142 30.686 29.460 0.141 0.000 1.356 130 W HN 0.819 nan 8.180 nan 0.000 0.443 131 Y N 2.480 122.996 120.300 0.360 0.000 2.114 131 Y HA -0.218 4.332 4.550 0.000 0.000 0.282 131 Y C 0.869 176.947 175.900 0.295 0.000 1.165 131 Y CA 2.159 60.417 58.100 0.263 0.000 1.148 131 Y CB 0.422 39.035 38.460 0.255 0.000 0.972 131 Y HN 0.136 nan 8.280 nan 0.000 0.504 132 E N 1.475 121.845 120.200 0.283 0.000 2.216 132 E HA 0.054 4.404 4.350 0.000 0.000 0.279 132 E C -0.725 175.941 176.600 0.110 0.000 0.997 132 E CA -0.837 55.673 56.400 0.185 0.000 0.817 132 E CB 0.774 30.643 29.700 0.281 0.000 1.096 132 E HN 0.254 nan 8.360 nan 0.000 0.393 133 N N 2.744 121.433 118.700 -0.017 0.000 2.357 133 N HA -0.124 4.616 4.740 0.000 0.000 0.257 133 N C -0.933 174.590 175.510 0.021 0.000 1.250 133 N CA 0.939 53.991 53.050 0.003 0.000 0.862 133 N CB 0.164 38.611 38.487 -0.068 0.000 1.066 133 N HN 0.455 nan 8.380 nan 0.000 0.468 134 H N 2.776 121.760 119.070 -0.142 0.000 2.954 134 H HA 0.241 4.797 4.556 0.000 0.000 0.361 134 H C -0.792 174.327 175.328 -0.348 0.000 1.122 134 H CA -0.678 55.094 56.048 -0.460 0.000 1.217 134 H CB 0.964 29.986 29.762 -1.233 0.000 1.776 134 H HN 0.531 nan 8.280 nan 0.000 0.533 135 N N 2.714 121.046 118.700 -0.613 0.000 2.444 135 N HA 0.179 4.919 4.740 0.000 0.000 0.255 135 N C -0.119 175.133 175.510 -0.430 0.000 1.255 135 N CA -0.130 52.719 53.050 -0.335 0.000 0.933 135 N CB 1.125 39.465 38.487 -0.245 0.000 1.143 135 N HN 0.458 nan 8.380 nan 0.000 0.453 136 I N 0.088 120.465 120.570 -0.321 0.000 2.377 136 I HA 0.330 4.500 4.170 0.000 0.000 0.293 136 I C -0.709 175.370 176.117 -0.063 0.000 0.987 136 I CA -0.360 60.817 61.300 -0.206 0.000 1.185 136 I CB 0.882 38.550 38.000 -0.554 0.000 1.341 136 I HN 0.339 nan 8.210 nan 0.000 0.455 137 S N 8.018 123.737 115.700 0.033 0.000 2.659 137 S HA 0.549 5.019 4.470 0.000 0.000 0.312 137 S C -0.593 173.965 174.600 -0.071 0.000 1.114 137 S CA -0.680 57.534 58.200 0.025 0.000 1.063 137 S CB 0.747 64.070 63.200 0.206 0.000 0.996 137 S HN 0.543 nan 8.310 nan 0.000 0.478 138 I N 5.665 126.110 120.570 -0.209 0.000 2.276 138 I HA 0.142 4.312 4.170 0.000 0.000 0.290 138 I C 1.906 177.887 176.117 -0.227 0.000 1.109 138 I CA -0.404 60.798 61.300 -0.164 0.000 1.229 138 I CB 0.874 38.788 38.000 -0.144 0.000 1.452 138 I HN 0.841 nan 8.210 nan 0.000 0.497 139 T N 1.863 116.339 114.554 -0.130 0.000 2.665 139 T HA -0.198 4.152 4.350 0.000 0.000 0.268 139 T C 1.019 175.664 174.700 -0.092 0.000 1.035 139 T CA 1.221 63.260 62.100 -0.103 0.000 1.151 139 T CB -0.138 68.717 68.868 -0.021 0.000 0.862 139 T HN 0.436 nan 8.240 nan 0.000 0.438 140 N N 1.621 120.283 118.700 -0.062 0.000 2.626 140 N HA 0.549 5.289 4.740 0.000 0.000 0.249 140 N C -0.876 174.609 175.510 -0.041 0.000 1.021 140 N CA -0.324 52.700 53.050 -0.043 0.000 0.886 140 N CB 1.153 39.629 38.487 -0.018 0.000 1.149 140 N HN 0.604 nan 8.380 nan 0.000 0.517 141 A N 2.465 125.252 122.820 -0.054 0.000 2.520 141 A HA 0.402 4.722 4.320 0.000 0.000 0.245 141 A C 0.193 177.773 177.584 -0.008 0.000 1.072 141 A CA 0.374 52.389 52.037 -0.036 0.000 0.761 141 A CB -0.063 18.910 19.000 -0.045 0.000 1.004 141 A HN 0.576 nan 8.150 nan 0.000 0.499 142 T N 1.850 116.409 114.554 0.009 0.000 2.908 142 T HA 0.311 4.662 4.350 0.000 0.000 0.290 142 T C 1.280 175.999 174.700 0.031 0.000 1.034 142 T CA -0.042 62.069 62.100 0.019 0.000 1.010 142 T CB 1.701 70.581 68.868 0.020 0.000 1.068 142 T HN 0.730 nan 8.240 nan 0.000 0.481 143 V N 1.679 121.610 119.914 0.029 0.000 2.568 143 V HA -0.153 3.967 4.120 0.000 0.000 0.253 143 V C 2.018 178.137 176.094 0.042 0.000 1.072 143 V CA 2.025 64.347 62.300 0.035 0.000 1.084 143 V CB -0.579 31.260 31.823 0.028 0.000 0.676 143 V HN 0.894 nan 8.190 nan 0.000 0.469 144 E N -0.613 119.610 120.200 0.037 0.000 2.153 144 E HA -0.201 4.149 4.350 0.000 0.000 0.194 144 E C 1.637 178.271 176.600 0.056 0.000 0.988 144 E CA 1.261 57.683 56.400 0.037 0.000 0.811 144 E CB -0.191 29.526 29.700 0.029 0.000 0.746 144 E HN 0.628 nan 8.360 nan 0.000 0.466 145 D N 0.878 121.326 120.400 0.079 0.000 2.392 145 D HA -0.005 4.635 4.640 0.000 0.000 0.228 145 D C 0.241 176.669 176.300 0.214 0.000 1.003 145 D CA 0.419 54.506 54.000 0.145 0.000 0.917 145 D CB 0.070 40.943 40.800 0.122 0.000 0.890 145 D HN -0.032 nan 8.370 nan 0.000 0.532 146 S N -0.494 115.289 115.700 0.139 0.000 2.600 146 S HA 0.557 5.027 4.470 0.000 0.000 0.265 146 S C 0.781 175.452 174.600 0.119 0.000 1.325 146 S CA 0.026 58.318 58.200 0.153 0.000 1.002 146 S CB 1.696 64.952 63.200 0.093 0.000 0.921 146 S HN 0.429 nan 8.310 nan 0.000 0.554 147 G N 0.301 109.179 108.800 0.130 0.000 2.361 147 G HA2 0.258 4.219 3.960 0.000 0.000 0.331 147 G HA3 0.258 4.219 3.960 0.000 0.000 0.331 147 G C -0.609 174.342 174.900 0.085 0.000 1.324 147 G CA -0.400 44.715 45.100 0.026 0.000 0.984 147 G HN 0.938 nan 8.290 nan 0.000 0.586 148 T N -0.758 113.814 114.554 0.030 0.000 2.733 148 T HA 0.696 5.046 4.350 0.000 0.000 0.294 148 T C -0.558 174.227 174.700 0.142 0.000 0.956 148 T CA -0.332 61.853 62.100 0.142 0.000 0.987 148 T CB 0.409 69.351 68.868 0.123 0.000 0.920 148 T HN 0.579 nan 8.240 nan 0.000 0.470 149 Y N 3.405 123.825 120.300 0.200 0.000 2.453 149 Y HA 0.658 5.208 4.550 0.000 0.000 0.326 149 Y C 0.006 176.106 175.900 0.333 0.000 1.186 149 Y CA -0.702 57.537 58.100 0.232 0.000 1.200 149 Y CB 1.451 40.021 38.460 0.184 0.000 1.247 149 Y HN 0.878 nan 8.280 nan 0.000 0.482 150 Y N -1.261 119.245 120.300 0.345 0.000 2.741 150 Y HA 0.634 5.185 4.550 0.000 0.000 0.339 150 Y C -1.348 174.717 175.900 0.275 0.000 1.226 150 Y CA -2.154 56.075 58.100 0.215 0.000 1.072 150 Y CB 0.551 39.068 38.460 0.095 0.000 1.331 150 Y HN 0.838 nan 8.280 nan 0.000 0.453 151 c N 0.243 118.969 118.600 0.210 0.000 3.080 151 c HA 1.023 5.593 4.570 0.000 0.000 0.307 151 c C -0.484 173.712 174.090 0.176 0.000 1.311 151 c CA -0.035 56.319 56.329 0.042 0.000 1.533 151 c CB 1.419 43.721 42.510 -0.346 0.000 1.970 151 c HN 1.353 nan 8.230 nan 0.000 0.467 152 T N -0.744 113.904 114.554 0.156 0.000 2.906 152 T HA 0.955 5.305 4.350 0.000 0.000 0.295 152 T C -0.176 174.544 174.700 0.034 0.000 1.075 152 T CA 0.245 62.441 62.100 0.160 0.000 1.005 152 T CB 1.564 70.585 68.868 0.254 0.000 1.136 152 T HN 2.389 nan 8.240 nan 0.000 0.498 153 G N 0.659 109.482 108.800 0.038 0.000 2.548 153 G HA2 0.606 4.566 3.960 0.000 0.000 0.301 153 G HA3 0.606 4.566 3.960 0.000 0.000 0.301 153 G C -2.111 172.787 174.900 -0.004 0.000 1.349 153 G CA -1.128 43.960 45.100 -0.020 0.000 0.792 153 G HN 0.777 nan 8.290 nan 0.000 0.481 154 K N -0.176 120.204 120.400 -0.033 0.000 2.345 154 K HA 0.673 4.993 4.320 0.000 0.000 0.255 154 K C -1.326 175.247 176.600 -0.043 0.000 0.934 154 K CA -0.770 55.494 56.287 -0.039 0.000 0.801 154 K CB 2.874 35.354 32.500 -0.034 0.000 1.137 154 K HN 0.269 nan 8.250 nan 0.000 0.424 155 V N 2.226 122.133 119.914 -0.012 0.000 2.577 155 V HA 0.230 4.350 4.120 0.000 0.000 0.303 155 V C -0.690 175.354 176.094 -0.083 0.000 1.042 155 V CA -0.871 61.369 62.300 -0.100 0.000 0.872 155 V CB 0.869 32.747 31.823 0.091 0.000 0.998 155 V HN 0.986 nan 8.190 nan 0.000 0.423 156 W N 4.849 126.140 121.300 -0.015 0.000 5.538 156 W HA -0.269 4.391 4.660 0.000 0.000 0.377 156 W C 1.224 177.711 176.519 -0.053 0.000 1.406 156 W CA 0.813 58.122 57.345 -0.060 0.000 0.940 156 W CB -1.570 27.817 29.460 -0.122 0.000 2.536 156 W HN 0.912 nan 8.180 nan 0.000 1.504 157 Q N -3.995 115.836 119.800 0.051 0.000 2.424 157 Q HA -0.228 4.112 4.340 0.000 0.000 0.234 157 Q C 0.030 175.992 176.000 -0.064 0.000 0.748 157 Q CA 1.542 57.353 55.803 0.012 0.000 1.286 157 Q CB -2.061 26.700 28.738 0.038 0.000 1.494 157 Q HN 0.585 nan 8.270 nan 0.000 0.683 158 L N 1.087 122.226 121.223 -0.139 0.000 2.330 158 L HA 0.493 4.834 4.340 0.000 0.000 0.271 158 L C 0.379 176.888 176.870 -0.602 0.000 1.013 158 L CA -0.915 53.707 54.840 -0.363 0.000 0.816 158 L CB 1.196 42.996 42.059 -0.431 0.000 1.287 158 L HN -0.123 nan 8.230 nan 0.000 0.435 159 D N 0.904 120.909 120.400 -0.659 0.000 2.256 159 D HA 0.422 5.062 4.640 0.000 0.000 0.250 159 D C -1.171 174.623 176.300 -0.842 0.000 1.093 159 D CA 0.307 53.984 54.000 -0.538 0.000 0.882 159 D CB 1.457 42.095 40.800 -0.270 0.000 1.185 159 D HN 0.246 nan 8.370 nan 0.000 0.437 160 Y N -0.185 120.072 120.300 -0.071 0.000 2.571 160 Y HA 0.256 4.806 4.550 0.000 0.000 0.341 160 Y C 0.117 176.041 175.900 0.039 0.000 1.076 160 Y CA -0.983 57.100 58.100 -0.029 0.000 1.029 160 Y CB 2.219 40.652 38.460 -0.045 0.000 1.308 160 Y HN 0.212 nan 8.280 nan 0.000 0.461 161 E N 1.071 121.414 120.200 0.238 0.000 2.277 161 E HA 0.615 4.965 4.350 0.000 0.000 0.266 161 E C -1.153 175.556 176.600 0.182 0.000 0.901 161 E CA -0.776 55.733 56.400 0.182 0.000 0.782 161 E CB 1.646 31.406 29.700 0.100 0.000 1.228 161 E HN 0.610 nan 8.360 nan 0.000 0.424 162 S N 2.657 118.467 115.700 0.183 0.000 2.651 162 S HA 0.353 4.823 4.470 0.000 0.000 0.291 162 S C -0.038 174.617 174.600 0.091 0.000 1.141 162 S CA -0.961 57.321 58.200 0.136 0.000 1.027 162 S CB 1.417 64.684 63.200 0.112 0.000 1.043 162 S HN 0.472 nan 8.310 nan 0.000 0.530 163 E N 2.549 122.782 120.200 0.056 0.000 2.415 163 E HA 0.234 4.584 4.350 0.000 0.000 0.262 163 E C -2.008 174.625 176.600 0.054 0.000 1.038 163 E CA -1.438 54.988 56.400 0.043 0.000 0.921 163 E CB 0.138 29.892 29.700 0.089 0.000 0.950 163 E HN 0.550 nan 8.360 nan 0.000 0.438 164 P HA 0.178 nan 4.420 nan 0.000 0.274 164 P C -0.658 176.721 177.300 0.132 0.000 1.237 164 P CA -0.451 62.712 63.100 0.105 0.000 0.793 164 P CB 0.781 32.490 31.700 0.015 0.000 0.977 165 L N 2.143 123.478 121.223 0.188 0.000 2.439 165 L HA 0.453 4.793 4.340 0.000 0.000 0.270 165 L C -0.947 176.049 176.870 0.210 0.000 0.972 165 L CA -0.608 54.334 54.840 0.171 0.000 0.836 165 L CB 1.372 43.516 42.059 0.142 0.000 1.255 165 L HN 0.121 nan 8.230 nan 0.000 0.404 166 N N 5.678 124.478 118.700 0.166 0.000 2.470 166 N HA 0.478 5.218 4.740 0.000 0.000 0.268 166 N C -0.936 174.677 175.510 0.172 0.000 1.136 166 N CA 0.222 53.371 53.050 0.165 0.000 0.961 166 N CB 1.070 39.626 38.487 0.114 0.000 1.067 166 N HN 0.552 nan 8.380 nan 0.000 0.468 167 I N 1.502 122.205 120.570 0.221 0.000 2.436 167 I HA 0.250 4.420 4.170 0.000 0.000 0.289 167 I C -0.326 175.892 176.117 0.167 0.000 1.010 167 I CA -0.474 60.935 61.300 0.182 0.000 1.098 167 I CB 1.829 39.931 38.000 0.169 0.000 1.266 167 I HN 0.222 nan 8.210 nan 0.000 0.434 168 T N 5.465 120.086 114.554 0.113 0.000 2.824 168 T HA 0.452 4.802 4.350 0.000 0.000 0.282 168 T C -0.402 174.341 174.700 0.072 0.000 0.993 168 T CA -0.493 61.662 62.100 0.092 0.000 0.967 168 T CB 2.083 70.996 68.868 0.074 0.000 0.960 168 T HN 0.153 nan 8.240 nan 0.000 0.441 169 V N 5.532 125.487 119.914 0.067 0.000 2.313 169 V HA 0.448 4.568 4.120 0.000 0.000 0.278 169 V C 0.458 176.576 176.094 0.040 0.000 1.017 169 V CA -0.824 61.505 62.300 0.048 0.000 0.823 169 V CB 0.155 32.006 31.823 0.046 0.000 1.010 169 V HN 0.805 nan 8.190 nan 0.000 0.443 170 I N 1.640 122.231 120.570 0.035 0.000 3.674 170 I HA 0.639 4.809 4.170 0.000 0.000 0.287 170 I C 0.306 176.437 176.117 0.024 0.000 1.270 170 I CA -0.951 60.367 61.300 0.030 0.000 0.949 170 I CB 0.907 38.926 38.000 0.031 0.000 1.474 170 I HN 0.473 nan 8.210 nan 0.000 0.636 171 K N 0.000 120.413 120.400 0.022 0.000 2.780 171 K HA 0.000 4.320 4.320 0.000 0.000 0.191 171 K CA 0.000 56.298 56.287 0.018 0.000 0.838 171 K CB 0.000 32.510 32.500 0.016 0.000 1.064 171 K HN 0.000 nan 8.250 nan 0.000 0.543