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 1jy7_1_V DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.160 176.094 0.111 0.000 1.182 1 V CA 0.000 62.327 62.300 0.044 0.000 1.235 1 V CB 0.000 31.843 31.823 0.033 0.000 1.184 2 H N -0.609 118.445 119.070 -0.027 0.000 1.904 2 H HA 0.275 4.832 4.556 0.000 0.000 0.125 2 H C 0.135 175.444 175.328 -0.032 0.000 1.002 2 H CA 0.008 56.041 56.048 -0.025 0.000 0.486 2 H CB -0.044 29.705 29.762 -0.022 0.000 0.412 2 H HN 0.311 nan 8.280 nan 0.000 0.282 3 L N 4.305 125.542 121.223 0.022 0.000 2.667 3 L HA 0.001 4.341 4.340 0.000 0.000 0.278 3 L C 0.642 177.489 176.870 -0.038 0.000 1.217 3 L CA 1.149 55.947 54.840 -0.070 0.000 0.935 3 L CB 0.404 42.415 42.059 -0.079 0.000 1.193 3 L HN 0.360 nan 8.230 nan 0.000 0.493 4 T N 1.019 115.532 114.554 -0.069 0.000 2.909 4 T HA 0.262 4.612 4.350 0.000 0.000 0.289 4 T C -1.647 173.028 174.700 -0.042 0.000 1.005 4 T CA -1.924 60.154 62.100 -0.035 0.000 1.084 4 T CB 1.588 70.430 68.868 -0.042 0.000 0.975 4 T HN 0.312 nan 8.240 nan 0.000 0.509 5 P HA -0.379 nan 4.420 nan 0.000 0.223 5 P C 1.824 179.104 177.300 -0.033 0.000 1.073 5 P CA 2.202 65.288 63.100 -0.025 0.000 1.008 5 P CB 0.024 31.714 31.700 -0.016 0.000 0.760 6 E N 0.223 120.402 120.200 -0.035 0.000 2.031 6 E HA -0.234 4.116 4.350 0.000 0.000 0.193 6 E C 1.862 178.430 176.600 -0.054 0.000 0.994 6 E CA 1.681 58.058 56.400 -0.037 0.000 0.800 6 E CB -1.322 28.357 29.700 -0.035 0.000 0.752 6 E HN 0.392 nan 8.360 nan 0.000 0.447 7 E N 1.111 121.266 120.200 -0.074 0.000 2.049 7 E HA -0.235 4.115 4.350 0.000 0.000 0.198 7 E C 2.112 178.643 176.600 -0.115 0.000 1.007 7 E CA 1.825 58.161 56.400 -0.107 0.000 0.809 7 E CB -0.168 29.453 29.700 -0.131 0.000 0.749 7 E HN 0.091 nan 8.360 nan 0.000 0.450 8 K N 0.949 121.294 120.400 -0.093 0.000 2.052 8 K HA -0.247 4.073 4.320 0.000 0.000 0.215 8 K C 2.225 178.781 176.600 -0.074 0.000 1.053 8 K CA 2.346 58.583 56.287 -0.084 0.000 0.934 8 K CB -0.462 32.006 32.500 -0.053 0.000 0.717 8 K HN 0.192 nan 8.250 nan 0.000 0.450 9 S N -0.581 115.089 115.700 -0.049 0.000 2.362 9 S HA 0.034 4.504 4.470 0.000 0.000 0.221 9 S C 2.240 176.831 174.600 -0.014 0.000 1.032 9 S CA 0.790 58.976 58.200 -0.024 0.000 0.973 9 S CB -0.711 62.481 63.200 -0.013 0.000 0.849 9 S HN 0.371 nan 8.310 nan 0.000 0.465 10 A N 1.879 124.682 122.820 -0.027 0.000 1.903 10 A HA -0.052 4.268 4.320 0.000 0.000 0.219 10 A C 2.433 180.027 177.584 0.017 0.000 1.191 10 A CA 2.090 54.124 52.037 -0.005 0.000 0.638 10 A CB -1.416 17.566 19.000 -0.030 0.000 0.823 10 A HN 0.482 nan 8.150 nan 0.000 0.451 11 V N 0.496 120.346 119.914 -0.107 0.000 2.295 11 V HA -0.266 3.854 4.120 0.000 0.000 0.246 11 V C 2.953 179.058 176.094 0.019 0.000 1.049 11 V CA 2.550 64.689 62.300 -0.270 0.000 1.024 11 V CB -1.521 29.984 31.823 -0.531 0.000 0.648 11 V HN 0.836 nan 8.190 nan 0.000 0.447 12 T N -1.054 113.514 114.554 0.023 0.000 2.915 12 T HA -0.074 4.276 4.350 0.000 0.000 0.269 12 T C 1.936 176.766 174.700 0.218 0.000 1.071 12 T CA 1.216 63.399 62.100 0.138 0.000 1.132 12 T CB -0.460 68.446 68.868 0.063 0.000 0.878 12 T HN 0.479 nan 8.240 nan 0.000 0.479 13 A N 2.215 125.128 122.820 0.155 0.000 1.859 13 A HA 0.020 4.340 4.320 0.000 0.000 0.217 13 A C 2.437 180.133 177.584 0.187 0.000 1.198 13 A CA 1.621 53.738 52.037 0.133 0.000 0.629 13 A CB -1.075 17.977 19.000 0.085 0.000 0.830 13 A HN 0.509 nan 8.150 nan 0.000 0.446 14 L N -2.265 119.138 121.223 0.301 0.000 1.994 14 L HA -0.220 4.120 4.340 0.000 0.000 0.208 14 L C 2.619 179.791 176.870 0.503 0.000 1.071 14 L CA 1.556 56.631 54.840 0.392 0.000 0.745 14 L CB -0.642 41.856 42.059 0.732 0.000 0.892 14 L HN 0.733 nan 8.230 nan 0.000 0.431 15 W N 1.090 122.606 121.300 0.359 0.000 2.285 15 W HA -0.262 4.398 4.660 0.000 0.000 0.290 15 W C 1.922 178.557 176.519 0.194 0.000 1.217 15 W CA 1.440 58.955 57.345 0.283 0.000 1.207 15 W CB -0.170 29.436 29.460 0.243 0.000 1.136 15 W HN 0.278 nan 8.180 nan 0.000 0.546 16 G N 0.050 108.980 108.800 0.217 0.000 2.408 16 G HA2 -0.218 3.742 3.960 0.000 0.000 0.215 16 G HA3 -0.218 3.742 3.960 0.000 0.000 0.215 16 G C 1.325 176.237 174.900 0.019 0.000 1.156 16 G CA 0.435 45.584 45.100 0.081 0.000 0.793 16 G HN 0.220 nan 8.290 nan 0.000 0.535 17 K N 0.447 120.873 120.400 0.044 0.000 2.522 17 K HA 0.199 4.520 4.320 0.000 0.000 0.194 17 K C -0.234 176.451 176.600 0.142 0.000 1.026 17 K CA -0.249 56.045 56.287 0.011 0.000 1.119 17 K CB 0.754 33.156 32.500 -0.163 0.000 0.856 17 K HN 0.113 nan 8.250 nan 0.000 0.513 18 V N 2.943 122.899 119.914 0.069 0.000 2.389 18 V HA -0.002 4.118 4.120 0.000 0.000 0.264 18 V C 0.374 176.387 176.094 -0.135 0.000 1.049 18 V CA -0.872 61.395 62.300 -0.055 0.000 0.932 18 V CB 0.597 32.118 31.823 -0.503 0.000 1.011 18 V HN 0.302 nan 8.190 nan 0.000 0.475 19 N N 4.536 123.208 118.700 -0.046 0.000 2.399 19 N HA -0.040 4.700 4.740 0.000 0.000 0.284 19 N C 1.049 176.496 175.510 -0.105 0.000 1.283 19 N CA 0.358 53.377 53.050 -0.053 0.000 0.972 19 N CB 1.399 39.882 38.487 -0.006 0.000 1.328 19 N HN 0.545 nan 8.380 nan 0.000 0.486 20 V N 3.271 123.111 119.914 -0.124 0.000 2.568 20 V HA -0.173 3.947 4.120 0.000 0.000 0.253 20 V C 0.867 176.920 176.094 -0.069 0.000 1.072 20 V CA 1.821 64.048 62.300 -0.122 0.000 1.084 20 V CB -0.121 31.647 31.823 -0.092 0.000 0.676 20 V HN 0.582 nan 8.190 nan 0.000 0.469 21 D N -0.778 119.594 120.400 -0.047 0.000 2.325 21 D HA 0.059 4.699 4.640 0.000 0.000 0.225 21 D C 1.445 177.731 176.300 -0.024 0.000 1.096 21 D CA 0.195 54.177 54.000 -0.029 0.000 0.844 21 D CB 0.557 41.343 40.800 -0.023 0.000 0.925 21 D HN 0.587 nan 8.370 nan 0.000 0.513 22 E N -0.188 119.995 120.200 -0.027 0.000 2.870 22 E HA 0.029 4.379 4.350 0.000 0.000 0.185 22 E C 2.366 178.952 176.600 -0.023 0.000 1.084 22 E CA 0.113 56.512 56.400 -0.001 0.000 1.246 22 E CB -0.074 29.654 29.700 0.047 0.000 1.382 22 E HN -0.054 nan 8.360 nan 0.000 0.492 23 V N 2.065 121.935 119.914 -0.073 0.000 2.278 23 V HA -0.275 3.845 4.120 0.000 0.000 0.251 23 V C 2.409 178.435 176.094 -0.113 0.000 1.062 23 V CA 2.415 64.617 62.300 -0.164 0.000 1.038 23 V CB -1.343 30.320 31.823 -0.266 0.000 0.646 23 V HN 0.395 nan 8.190 nan 0.000 0.447 24 G N -0.070 108.689 108.800 -0.068 0.000 2.459 24 G HA2 -0.178 3.782 3.960 0.000 0.000 0.217 24 G HA3 -0.178 3.782 3.960 0.000 0.000 0.217 24 G C 1.600 176.497 174.900 -0.006 0.000 1.183 24 G CA 1.011 46.101 45.100 -0.017 0.000 0.776 24 G HN 0.624 nan 8.290 nan 0.000 0.552 25 G N -0.007 108.788 108.800 -0.009 0.000 2.421 25 G HA2 -0.079 3.881 3.960 0.000 0.000 0.217 25 G HA3 -0.079 3.881 3.960 0.000 0.000 0.217 25 G C 1.537 176.431 174.900 -0.012 0.000 1.143 25 G CA 1.068 46.168 45.100 0.001 0.000 0.784 25 G HN 0.534 nan 8.290 nan 0.000 0.541 26 E N 0.273 120.456 120.200 -0.028 0.000 2.106 26 E HA 0.028 4.378 4.350 0.000 0.000 0.192 26 E C 2.721 179.286 176.600 -0.058 0.000 0.984 26 E CA 0.833 57.211 56.400 -0.037 0.000 0.806 26 E CB -0.133 29.546 29.700 -0.036 0.000 0.750 26 E HN 0.344 nan 8.360 nan 0.000 0.458 27 A N 1.491 124.268 122.820 -0.070 0.000 1.897 27 A HA -0.109 4.211 4.320 0.000 0.000 0.215 27 A C 2.163 179.733 177.584 -0.023 0.000 1.181 27 A CA 0.755 52.752 52.037 -0.066 0.000 0.620 27 A CB -0.601 18.349 19.000 -0.082 0.000 0.821 27 A HN 0.402 nan 8.150 nan 0.000 0.443 28 L N -0.072 121.151 121.223 0.001 0.000 2.131 28 L HA -0.111 4.229 4.340 0.000 0.000 0.210 28 L C 2.233 179.083 176.870 -0.033 0.000 1.092 28 L CA 2.214 57.061 54.840 0.011 0.000 0.759 28 L CB -1.425 40.661 42.059 0.045 0.000 0.903 28 L HN 0.409 nan 8.230 nan 0.000 0.435 29 G N -0.257 108.524 108.800 -0.032 0.000 2.404 29 G HA2 -0.226 3.734 3.960 0.000 0.000 0.214 29 G HA3 -0.226 3.734 3.960 0.000 0.000 0.214 29 G C 1.625 176.489 174.900 -0.060 0.000 1.189 29 G CA 0.231 45.306 45.100 -0.041 0.000 0.789 29 G HN 0.306 nan 8.290 nan 0.000 0.533 30 R N -0.255 120.203 120.500 -0.069 0.000 2.117 30 R HA -0.071 4.269 4.340 0.000 0.000 0.243 30 R C 2.495 178.721 176.300 -0.124 0.000 1.143 30 R CA 1.194 57.232 56.100 -0.103 0.000 0.968 30 R CB -0.688 29.545 30.300 -0.113 0.000 0.863 30 R HN 0.398 nan 8.270 nan 0.000 0.444 31 L N 1.318 122.503 121.223 -0.065 0.000 2.012 31 L HA -0.159 4.181 4.340 0.000 0.000 0.210 31 L C 2.059 178.887 176.870 -0.070 0.000 1.073 31 L CA 1.670 56.502 54.840 -0.015 0.000 0.748 31 L CB -0.347 41.749 42.059 0.062 0.000 0.891 31 L HN 0.102 nan 8.230 nan 0.000 0.431 32 L N -1.778 119.406 121.223 -0.065 0.000 2.201 32 L HA -0.143 4.197 4.340 0.000 0.000 0.212 32 L C 2.251 179.060 176.870 -0.102 0.000 1.105 32 L CA 0.526 55.330 54.840 -0.061 0.000 0.775 32 L CB -0.516 41.519 42.059 -0.039 0.000 0.913 32 L HN 0.162 nan 8.230 nan 0.000 0.440 33 V N -1.180 118.655 119.914 -0.131 0.000 2.379 33 V HA -0.133 3.987 4.120 0.000 0.000 0.243 33 V C 2.276 178.231 176.094 -0.232 0.000 1.035 33 V CA 1.041 63.255 62.300 -0.144 0.000 1.035 33 V CB 0.235 31.985 31.823 -0.122 0.000 0.673 33 V HN 0.138 nan 8.190 nan 0.000 0.457 34 V N -1.311 118.381 119.914 -0.370 0.000 2.548 34 V HA -0.109 4.011 4.120 0.000 0.000 0.249 34 V C 0.711 176.305 176.094 -0.834 0.000 1.055 34 V CA 1.287 63.215 62.300 -0.619 0.000 1.065 34 V CB -0.583 30.735 31.823 -0.841 0.000 0.681 34 V HN 0.603 nan 8.190 nan 0.000 0.462 35 Y N -0.923 119.155 120.300 -0.369 0.000 2.837 35 Y HA 0.408 4.958 4.550 0.000 0.000 0.356 35 Y C -1.765 173.649 175.900 -0.809 0.000 1.035 35 Y CA -3.362 54.232 58.100 -0.842 0.000 1.165 35 Y CB 0.304 38.120 38.460 -1.074 0.000 1.147 35 Y HN 0.141 nan 8.280 nan 0.000 0.628 36 P HA -0.250 nan 4.420 nan 0.000 0.218 36 P C 1.338 178.641 177.300 0.004 0.000 1.154 36 P CA 2.291 65.335 63.100 -0.094 0.000 0.872 36 P CB -0.065 31.655 31.700 0.035 0.000 0.790 37 W N -0.174 121.215 121.300 0.147 0.000 2.538 37 W HA -0.082 4.578 4.660 0.000 0.000 0.254 37 W C 1.330 177.974 176.519 0.209 0.000 1.249 37 W CA 1.473 58.900 57.345 0.136 0.000 1.253 37 W CB -2.429 27.099 29.460 0.113 0.000 1.130 37 W HN -0.023 nan 8.180 nan 0.000 0.618 38 T N -2.345 112.212 114.554 0.005 0.000 3.113 38 T HA -0.001 4.349 4.350 0.000 0.000 0.256 38 T C 1.492 176.426 174.700 0.391 0.000 1.131 38 T CA 0.924 63.185 62.100 0.269 0.000 1.074 38 T CB -0.300 68.615 68.868 0.078 0.000 0.944 38 T HN 0.448 nan 8.240 nan 0.000 0.516 39 Q N 0.690 120.633 119.800 0.240 0.000 2.230 39 Q HA 0.038 4.378 4.340 0.000 0.000 0.202 39 Q C 2.462 178.562 176.000 0.167 0.000 0.963 39 Q CA 0.702 56.644 55.803 0.231 0.000 0.866 39 Q CB -0.206 28.609 28.738 0.128 0.000 0.931 39 Q HN 0.573 nan 8.270 nan 0.000 0.452 40 R N 0.389 120.942 120.500 0.088 0.000 2.154 40 R HA -0.197 4.143 4.340 0.000 0.000 0.248 40 R C 1.327 177.466 176.300 -0.269 0.000 1.155 40 R CA 1.541 57.570 56.100 -0.119 0.000 0.979 40 R CB -0.183 29.970 30.300 -0.244 0.000 0.869 40 R HN 0.207 nan 8.270 nan 0.000 0.452 41 F N -0.832 119.013 119.950 -0.176 0.000 2.558 41 F HA 0.069 4.596 4.527 0.000 0.000 0.298 41 F C 0.479 175.820 175.800 -0.765 0.000 1.119 41 F CA 0.483 58.190 58.000 -0.488 0.000 1.451 41 F CB 0.277 38.855 39.000 -0.703 0.000 1.091 41 F HN -0.091 nan 8.300 nan 0.000 0.563 42 F N -0.160 119.748 119.950 -0.071 0.000 2.664 42 F HA 0.271 4.799 4.527 0.000 0.000 0.322 42 F C 1.163 176.850 175.800 -0.188 0.000 1.324 42 F CA -0.695 57.099 58.000 -0.343 0.000 1.154 42 F CB -0.390 38.235 39.000 -0.626 0.000 1.236 42 F HN -0.076 nan 8.300 nan 0.000 0.532 43 E N 0.426 120.630 120.200 0.008 0.000 2.028 43 E HA -0.172 4.178 4.350 0.000 0.000 0.191 43 E C 2.193 178.861 176.600 0.113 0.000 0.988 43 E CA 1.687 58.117 56.400 0.050 0.000 0.799 43 E CB -0.048 29.660 29.700 0.012 0.000 0.755 43 E HN 0.493 nan 8.360 nan 0.000 0.447 44 S N 0.808 116.582 115.700 0.122 0.000 2.441 44 S HA -0.174 4.296 4.470 0.000 0.000 0.242 44 S C 1.701 176.531 174.600 0.384 0.000 1.018 44 S CA 0.956 59.284 58.200 0.213 0.000 0.988 44 S CB -0.782 62.545 63.200 0.211 0.000 0.778 44 S HN 0.256 nan 8.310 nan 0.000 0.498 45 F N 2.432 122.441 119.950 0.099 0.000 2.604 45 F HA 0.234 4.761 4.527 0.000 0.000 0.298 45 F C 2.109 177.938 175.800 0.049 0.000 1.131 45 F CA -0.045 57.998 58.000 0.072 0.000 1.457 45 F CB -0.209 38.832 39.000 0.069 0.000 1.095 45 F HN 0.606 nan 8.300 nan 0.000 0.574 46 G N 0.398 109.338 108.800 0.234 0.000 2.601 46 G HA2 -0.264 3.697 3.960 0.000 0.000 0.224 46 G HA3 -0.264 3.697 3.960 0.000 0.000 0.224 46 G C -1.092 173.873 174.900 0.109 0.000 1.171 46 G CA -0.311 44.870 45.100 0.134 0.000 1.009 46 G HN 0.127 nan 8.290 nan 0.000 0.589 47 D N 1.407 121.855 120.400 0.080 0.000 2.325 47 D HA 0.563 5.203 4.640 0.000 0.000 0.251 47 D C 0.813 177.151 176.300 0.064 0.000 1.196 47 D CA 0.009 54.045 54.000 0.061 0.000 0.866 47 D CB 0.464 41.289 40.800 0.041 0.000 1.101 47 D HN 0.455 nan 8.370 nan 0.000 0.476 48 L N 3.324 124.583 121.223 0.060 0.000 3.393 48 L HA 0.124 4.465 4.340 0.000 0.000 0.319 48 L C 1.533 178.424 176.870 0.035 0.000 1.309 48 L CA -0.244 54.627 54.840 0.053 0.000 0.962 48 L CB 0.502 42.604 42.059 0.072 0.000 1.391 48 L HN 0.285 nan 8.230 nan 0.000 0.607 49 S N 0.163 115.881 115.700 0.029 0.000 2.329 49 S HA -0.039 4.431 4.470 0.000 0.000 0.215 49 S C 1.150 175.756 174.600 0.012 0.000 1.031 49 S CA 1.609 59.822 58.200 0.021 0.000 0.985 49 S CB 0.119 63.331 63.200 0.020 0.000 0.917 49 S HN 0.544 nan 8.310 nan 0.000 0.441 50 T N -0.209 114.350 114.554 0.008 0.000 2.907 50 T HA 0.480 4.830 4.350 0.000 0.000 0.284 50 T C -1.808 172.889 174.700 -0.005 0.000 1.004 50 T CA -1.769 60.331 62.100 0.000 0.000 1.063 50 T CB 1.410 70.278 68.868 0.000 0.000 0.992 50 T HN 0.100 nan 8.240 nan 0.000 0.483 51 P HA -0.125 nan 4.420 nan 0.000 0.218 51 P C 0.743 178.033 177.300 -0.017 0.000 1.146 51 P CA 1.147 64.233 63.100 -0.023 0.000 0.813 51 P CB 0.175 31.855 31.700 -0.033 0.000 0.778 52 D N -0.044 120.349 120.400 -0.011 0.000 2.162 52 D HA -0.029 4.611 4.640 0.000 0.000 0.203 52 D C 2.137 178.435 176.300 -0.002 0.000 0.967 52 D CA 1.139 55.135 54.000 -0.007 0.000 0.840 52 D CB -0.308 40.488 40.800 -0.006 0.000 0.972 52 D HN 0.116 nan 8.370 nan 0.000 0.482 53 A N 1.180 124.001 122.820 0.002 0.000 1.908 53 A HA -0.142 4.178 4.320 0.000 0.000 0.218 53 A C 2.552 180.144 177.584 0.013 0.000 1.181 53 A CA 1.207 53.249 52.037 0.009 0.000 0.627 53 A CB -0.742 18.267 19.000 0.015 0.000 0.818 53 A HN 0.113 nan 8.150 nan 0.000 0.445 54 V N -0.062 119.857 119.914 0.009 0.000 2.237 54 V HA -0.285 3.835 4.120 0.000 0.000 0.245 54 V C 2.589 178.685 176.094 0.003 0.000 1.046 54 V CA 2.006 64.312 62.300 0.010 0.000 1.007 54 V CB -0.754 31.066 31.823 -0.005 0.000 0.638 54 V HN 0.503 nan 8.190 nan 0.000 0.445 55 M N 0.623 120.220 119.600 -0.006 0.000 2.346 55 M HA -0.032 4.448 4.480 0.000 0.000 0.263 55 M C 1.663 177.960 176.300 -0.006 0.000 1.064 55 M CA 1.557 56.852 55.300 -0.007 0.000 1.083 55 M CB -1.422 31.172 32.600 -0.009 0.000 1.399 55 M HN 0.460 nan 8.290 nan 0.000 0.435 56 G N 0.632 109.429 108.800 -0.004 0.000 3.959 56 G HA2 0.065 4.026 3.960 0.000 0.000 0.298 56 G HA3 0.065 4.026 3.960 0.000 0.000 0.298 56 G C -0.114 174.781 174.900 -0.008 0.000 1.211 56 G CA -0.312 44.784 45.100 -0.006 0.000 1.001 56 G HN 0.295 nan 8.290 nan 0.000 0.561 57 N N 0.758 119.452 118.700 -0.010 0.000 2.479 57 N HA 0.299 5.039 4.740 0.000 0.000 0.261 57 N C -1.951 173.527 175.510 -0.053 0.000 0.979 57 N CA -1.749 51.288 53.050 -0.021 0.000 0.930 57 N CB 2.967 41.456 38.487 0.004 0.000 1.172 57 N HN -0.190 nan 8.380 nan 0.000 0.499 58 P HA -0.125 nan 4.420 nan 0.000 0.216 58 P C 0.869 178.085 177.300 -0.139 0.000 1.153 58 P CA 1.568 64.620 63.100 -0.081 0.000 0.858 58 P CB 0.494 32.153 31.700 -0.069 0.000 0.789 59 K N -0.769 119.483 120.400 -0.246 0.000 2.057 59 K HA -0.067 4.253 4.320 0.000 0.000 0.206 59 K C 2.007 178.300 176.600 -0.512 0.000 1.050 59 K CA 1.052 57.037 56.287 -0.503 0.000 0.935 59 K CB -0.884 31.094 32.500 -0.870 0.000 0.715 59 K HN -0.009 nan 8.250 nan 0.000 0.439 60 V N 2.934 122.680 119.914 -0.279 0.000 2.220 60 V HA -0.319 3.801 4.120 0.000 0.000 0.246 60 V C 2.270 178.387 176.094 0.039 0.000 1.049 60 V CA 2.233 64.541 62.300 0.015 0.000 1.003 60 V CB -0.503 31.354 31.823 0.057 0.000 0.634 60 V HN 0.439 nan 8.190 nan 0.000 0.444 61 K N 0.923 121.319 120.400 -0.007 0.000 2.283 61 K HA 0.016 4.336 4.320 0.000 0.000 0.202 61 K C 1.983 178.586 176.600 0.005 0.000 1.048 61 K CA 1.421 57.710 56.287 0.004 0.000 0.948 61 K CB -0.369 32.125 32.500 -0.011 0.000 0.742 61 K HN 0.382 nan 8.250 nan 0.000 0.458 62 A N 1.426 124.237 122.820 -0.015 0.000 1.930 62 A HA -0.146 4.174 4.320 0.000 0.000 0.215 62 A C 2.000 179.615 177.584 0.051 0.000 1.176 62 A CA 1.462 53.496 52.037 -0.005 0.000 0.632 62 A CB -0.682 18.291 19.000 -0.046 0.000 0.819 62 A HN 0.559 nan 8.150 nan 0.000 0.445 63 H N -0.547 118.525 119.070 0.003 0.000 2.403 63 H HA 0.096 4.652 4.556 0.000 0.000 0.298 63 H C 2.092 177.492 175.328 0.120 0.000 1.059 63 H CA 1.509 57.624 56.048 0.112 0.000 1.363 63 H CB -0.414 29.509 29.762 0.269 0.000 1.410 63 H HN 0.321 nan 8.280 nan 0.000 0.528 64 G N 0.488 109.341 108.800 0.087 0.000 2.450 64 G HA2 -0.331 3.629 3.960 0.000 0.000 0.220 64 G HA3 -0.331 3.629 3.960 0.000 0.000 0.220 64 G C 1.682 176.584 174.900 0.003 0.000 1.130 64 G CA 0.826 45.948 45.100 0.037 0.000 0.760 64 G HN 0.435 nan 8.290 nan 0.000 0.557 65 K N 0.437 120.836 120.400 -0.001 0.000 2.209 65 K HA -0.022 4.298 4.320 0.000 0.000 0.204 65 K C 2.350 178.955 176.600 0.010 0.000 1.048 65 K CA 0.996 57.287 56.287 0.006 0.000 0.940 65 K CB -0.083 32.420 32.500 0.005 0.000 0.729 65 K HN 0.212 nan 8.250 nan 0.000 0.451 66 K N -0.060 120.311 120.400 -0.049 0.000 2.228 66 K HA -0.043 4.277 4.320 0.000 0.000 0.202 66 K C 1.880 178.476 176.600 -0.007 0.000 1.051 66 K CA 0.871 57.127 56.287 -0.052 0.000 0.960 66 K CB 0.216 32.638 32.500 -0.131 0.000 0.743 66 K HN -0.006 nan 8.250 nan 0.000 0.458 67 V N 1.897 121.804 119.914 -0.011 0.000 2.358 67 V HA -0.198 3.922 4.120 0.000 0.000 0.246 67 V C 2.205 178.510 176.094 0.352 0.000 1.047 67 V CA 1.408 63.798 62.300 0.150 0.000 1.035 67 V CB -0.360 31.576 31.823 0.188 0.000 0.658 67 V HN 0.279 nan 8.190 nan 0.000 0.452 68 L N 0.474 121.882 121.223 0.309 0.000 2.201 68 L HA -0.073 4.267 4.340 0.000 0.000 0.212 68 L C 2.562 179.684 176.870 0.420 0.000 1.105 68 L CA 1.422 56.522 54.840 0.433 0.000 0.775 68 L CB -0.954 41.244 42.059 0.232 0.000 0.913 68 L HN 0.497 nan 8.230 nan 0.000 0.440 69 G N -0.411 108.538 108.800 0.247 0.000 2.442 69 G HA2 -0.281 3.679 3.960 0.000 0.000 0.219 69 G HA3 -0.281 3.679 3.960 0.000 0.000 0.219 69 G C 1.730 176.745 174.900 0.191 0.000 1.141 69 G CA 0.787 46.002 45.100 0.191 0.000 0.763 69 G HN 0.483 nan 8.290 nan 0.000 0.554 70 A N 0.034 122.960 122.820 0.177 0.000 1.969 70 A HA 0.204 4.524 4.320 0.000 0.000 0.218 70 A C 2.137 179.800 177.584 0.132 0.000 1.169 70 A CA 1.115 53.213 52.037 0.102 0.000 0.635 70 A CB -0.407 18.649 19.000 0.094 0.000 0.810 70 A HN 0.310 nan 8.150 nan 0.000 0.445 71 F N 0.389 120.484 119.950 0.242 0.000 2.098 71 F HA -0.098 4.430 4.527 0.000 0.000 0.294 71 F C 2.832 178.702 175.800 0.117 0.000 1.107 71 F CA 1.621 59.731 58.000 0.184 0.000 1.234 71 F CB -0.532 38.561 39.000 0.154 0.000 1.002 71 F HN 0.113 nan 8.300 nan 0.000 0.472 72 S N -0.247 115.742 115.700 0.482 0.000 2.392 72 S HA -0.272 4.198 4.470 0.000 0.000 0.232 72 S C 1.789 176.498 174.600 0.181 0.000 1.041 72 S CA 1.643 60.107 58.200 0.438 0.000 1.026 72 S CB -0.467 63.037 63.200 0.507 0.000 0.845 72 S HN 0.402 nan 8.310 nan 0.000 0.465 73 D N 0.975 121.461 120.400 0.143 0.000 2.081 73 D HA -0.069 4.571 4.640 0.000 0.000 0.194 73 D C 2.243 178.569 176.300 0.042 0.000 0.986 73 D CA 1.422 55.457 54.000 0.059 0.000 0.837 73 D CB -0.639 40.151 40.800 -0.016 0.000 0.985 73 D HN 0.436 nan 8.370 nan 0.000 0.448 74 G N 0.710 109.525 108.800 0.025 0.000 2.501 74 G HA2 -0.212 3.748 3.960 0.000 0.000 0.220 74 G HA3 -0.212 3.748 3.960 0.000 0.000 0.220 74 G C 1.587 176.539 174.900 0.086 0.000 1.114 74 G CA 0.333 45.499 45.100 0.111 0.000 0.757 74 G HN 0.276 nan 8.290 nan 0.000 0.559 75 L N 0.741 121.970 121.223 0.010 0.000 2.376 75 L HA 0.346 4.687 4.340 0.000 0.000 0.219 75 L C 2.624 179.422 176.870 -0.120 0.000 1.133 75 L CA 1.446 56.226 54.840 -0.100 0.000 0.816 75 L CB -0.172 41.726 42.059 -0.269 0.000 0.933 75 L HN 0.181 nan 8.230 nan 0.000 0.449 76 A N -2.717 120.006 122.820 -0.162 0.000 2.308 76 A HA 0.107 4.427 4.320 0.000 0.000 0.217 76 A C 0.639 177.940 177.584 -0.473 0.000 1.216 76 A CA 0.099 51.949 52.037 -0.311 0.000 0.864 76 A CB -0.363 18.404 19.000 -0.389 0.000 0.902 76 A HN 0.531 nan 8.150 nan 0.000 0.499 77 H N -0.179 118.874 119.070 -0.029 0.000 2.674 77 H HA 0.277 4.833 4.556 0.000 0.000 0.235 77 H C 0.794 176.113 175.328 -0.016 0.000 1.330 77 H CA -0.356 55.672 56.048 -0.033 0.000 1.052 77 H CB -0.025 29.699 29.762 -0.063 0.000 1.954 77 H HN 0.299 nan 8.280 nan 0.000 0.566 78 L N -0.342 120.912 121.223 0.052 0.000 2.189 78 L HA -0.200 4.140 4.340 0.000 0.000 0.214 78 L C 1.651 178.544 176.870 0.039 0.000 1.097 78 L CA 1.080 55.942 54.840 0.037 0.000 0.764 78 L CB -0.065 41.993 42.059 -0.001 0.000 0.900 78 L HN 0.160 nan 8.230 nan 0.000 0.436 79 D N 0.149 120.574 120.400 0.042 0.000 2.088 79 D HA -0.187 4.454 4.640 0.000 0.000 0.191 79 D C 1.285 177.597 176.300 0.020 0.000 0.992 79 D CA 1.384 55.401 54.000 0.027 0.000 0.831 79 D CB -0.387 40.431 40.800 0.030 0.000 0.973 79 D HN 0.196 nan 8.370 nan 0.000 0.447 80 N N 0.276 118.990 118.700 0.025 0.000 3.301 80 N HA 0.059 4.799 4.740 0.000 0.000 0.289 80 N C 0.372 175.889 175.510 0.012 0.000 1.343 80 N CA -0.076 52.971 53.050 -0.004 0.000 1.136 80 N CB 0.128 38.594 38.487 -0.035 0.000 1.402 80 N HN -0.095 nan 8.380 nan 0.000 0.516 81 L N 1.213 122.461 121.223 0.042 0.000 2.095 81 L HA 0.237 4.577 4.340 0.000 0.000 0.204 81 L C 1.250 178.192 176.870 0.121 0.000 1.080 81 L CA 1.426 56.336 54.840 0.117 0.000 0.759 81 L CB -0.105 42.012 42.059 0.096 0.000 0.914 81 L HN 0.195 nan 8.230 nan 0.000 0.439 82 K N -0.149 120.250 120.400 -0.002 0.000 2.668 82 K HA 0.180 4.500 4.320 0.000 0.000 0.204 82 K C 1.192 177.756 176.600 -0.061 0.000 1.016 82 K CA 0.708 56.940 56.287 -0.093 0.000 1.131 82 K CB -0.584 31.762 32.500 -0.257 0.000 0.891 82 K HN 0.397 nan 8.250 nan 0.000 0.499 83 G N -2.306 106.487 108.800 -0.012 0.000 2.800 83 G HA2 -0.060 3.900 3.960 0.000 0.000 0.180 83 G HA3 -0.060 3.900 3.960 0.000 0.000 0.180 83 G C 1.068 175.918 174.900 -0.085 0.000 1.297 83 G CA -0.238 44.840 45.100 -0.038 0.000 0.884 83 G HN 0.219 nan 8.290 nan 0.000 0.869 84 T N 0.984 115.464 114.554 -0.124 0.000 2.942 84 T HA 0.070 4.420 4.350 0.000 0.000 0.265 84 T C 1.423 175.853 174.700 -0.450 0.000 1.062 84 T CA 0.659 62.555 62.100 -0.339 0.000 1.139 84 T CB -0.246 68.337 68.868 -0.475 0.000 0.883 84 T HN 0.206 nan 8.240 nan 0.000 0.468 85 F N 0.990 120.868 119.950 -0.120 0.000 2.693 85 F HA 0.488 5.015 4.527 0.000 0.000 0.303 85 F C 2.105 177.838 175.800 -0.111 0.000 1.097 85 F CA -0.581 57.339 58.000 -0.133 0.000 1.330 85 F CB -0.561 38.324 39.000 -0.193 0.000 1.067 85 F HN 0.069 nan 8.300 nan 0.000 0.565 86 A N 0.181 123.015 122.820 0.023 0.000 1.915 86 A HA -0.282 4.038 4.320 0.000 0.000 0.220 86 A C 2.332 179.911 177.584 -0.008 0.000 1.198 86 A CA 2.805 54.844 52.037 0.003 0.000 0.647 86 A CB -1.195 17.793 19.000 -0.020 0.000 0.825 86 A HN 0.340 nan 8.150 nan 0.000 0.456 87 T N -0.067 114.478 114.554 -0.015 0.000 2.809 87 T HA 0.037 4.387 4.350 0.000 0.000 0.260 87 T C 1.776 176.490 174.700 0.024 0.000 1.039 87 T CA 1.234 63.329 62.100 -0.009 0.000 1.141 87 T CB -0.323 68.534 68.868 -0.018 0.000 0.869 87 T HN 0.367 nan 8.240 nan 0.000 0.437 88 L N 1.018 122.279 121.223 0.063 0.000 2.265 88 L HA -0.088 4.252 4.340 0.000 0.000 0.215 88 L C 2.770 179.729 176.870 0.149 0.000 1.117 88 L CA 0.712 55.648 54.840 0.161 0.000 0.782 88 L CB -0.514 41.664 42.059 0.199 0.000 0.914 88 L HN 0.279 nan 8.230 nan 0.000 0.441 89 S N 0.046 115.763 115.700 0.028 0.000 2.338 89 S HA -0.249 4.221 4.470 0.000 0.000 0.218 89 S C 1.968 176.518 174.600 -0.083 0.000 1.032 89 S CA 1.623 59.780 58.200 -0.072 0.000 0.999 89 S CB -0.103 63.043 63.200 -0.090 0.000 0.905 89 S HN 0.511 nan 8.310 nan 0.000 0.439 90 E N 0.061 120.220 120.200 -0.069 0.000 2.130 90 E HA -0.210 4.140 4.350 0.000 0.000 0.196 90 E C 2.072 178.641 176.600 -0.052 0.000 0.998 90 E CA 1.490 57.845 56.400 -0.075 0.000 0.806 90 E CB -0.313 29.357 29.700 -0.050 0.000 0.738 90 E HN 0.462 nan 8.360 nan 0.000 0.459 91 L N 0.742 121.956 121.223 -0.015 0.000 1.948 91 L HA -0.172 4.168 4.340 0.000 0.000 0.212 91 L C 2.024 178.865 176.870 -0.048 0.000 1.074 91 L CA 2.385 57.200 54.840 -0.040 0.000 0.753 91 L CB -1.035 41.001 42.059 -0.038 0.000 0.888 91 L HN 0.183 nan 8.230 nan 0.000 0.432 92 H N -1.532 117.539 119.070 0.003 0.000 2.489 92 H HA -0.111 4.445 4.556 0.000 0.000 0.293 92 H C 2.194 177.592 175.328 0.115 0.000 1.066 92 H CA 1.526 57.621 56.048 0.079 0.000 1.305 92 H CB -0.429 29.438 29.762 0.175 0.000 1.386 92 H HN 0.433 nan 8.280 nan 0.000 0.551 93 C N 0.367 119.732 119.300 0.107 0.000 2.587 93 C HA -0.059 4.401 4.460 0.000 0.000 0.282 93 C C 2.015 177.085 174.990 0.134 0.000 1.277 93 C CA 1.115 60.163 59.018 0.050 0.000 1.702 93 C CB -0.218 27.208 27.740 -0.524 0.000 2.113 93 C HN 0.757 nan 8.230 nan 0.000 0.490 94 D N -0.671 119.701 120.400 -0.046 0.000 2.433 94 D HA 0.031 4.671 4.640 0.000 0.000 0.211 94 D C 1.449 177.528 176.300 -0.368 0.000 1.114 94 D CA 0.233 54.159 54.000 -0.124 0.000 0.837 94 D CB -0.211 40.601 40.800 0.020 0.000 0.984 94 D HN 0.367 nan 8.370 nan 0.000 0.505 95 K N 0.482 120.695 120.400 -0.312 0.000 2.190 95 K HA 0.247 4.567 4.320 0.000 0.000 0.202 95 K C 2.076 178.501 176.600 -0.292 0.000 1.045 95 K CA 0.278 56.419 56.287 -0.243 0.000 0.976 95 K CB 0.464 32.887 32.500 -0.128 0.000 0.849 95 K HN 0.161 nan 8.250 nan 0.000 0.468 96 L N -0.101 120.988 121.223 -0.223 0.000 2.515 96 L HA 0.141 4.481 4.340 0.000 0.000 0.223 96 L C -0.337 176.629 176.870 0.160 0.000 1.079 96 L CA 0.037 54.862 54.840 -0.026 0.000 0.857 96 L CB -0.169 41.884 42.059 -0.010 0.000 1.050 96 L HN 0.282 nan 8.230 nan 0.000 0.476 97 H N -0.359 118.845 119.070 0.223 0.000 2.827 97 H HA -0.092 4.464 4.556 0.000 0.000 0.330 97 H C -0.594 174.906 175.328 0.287 0.000 1.236 97 H CA 0.073 56.263 56.048 0.236 0.000 1.165 97 H CB -1.924 27.933 29.762 0.158 0.000 1.532 97 H HN 0.024 nan 8.280 nan 0.000 0.434 98 V N 1.135 121.229 119.914 0.301 0.000 2.407 98 V HA 0.075 4.195 4.120 0.000 0.000 0.278 98 V C 0.967 177.040 176.094 -0.034 0.000 1.037 98 V CA -0.510 61.841 62.300 0.085 0.000 0.900 98 V CB 1.848 33.599 31.823 -0.121 0.000 0.983 98 V HN 0.393 nan 8.190 nan 0.000 0.459 99 D N 7.251 127.601 120.400 -0.082 0.000 2.425 99 D HA 0.135 4.775 4.640 0.000 0.000 0.247 99 D C -1.005 175.028 176.300 -0.445 0.000 1.147 99 D CA -1.061 52.819 54.000 -0.200 0.000 0.879 99 D CB 1.401 42.126 40.800 -0.124 0.000 1.179 99 D HN 0.297 nan 8.370 nan 0.000 0.456 100 P HA -0.223 nan 4.420 nan 0.000 0.217 100 P C 1.060 178.115 177.300 -0.408 0.000 1.148 100 P CA 0.973 63.700 63.100 -0.623 0.000 0.828 100 P CB 0.259 31.968 31.700 0.015 0.000 0.783 101 E N 1.233 121.304 120.200 -0.215 0.000 2.147 101 E HA -0.229 4.121 4.350 0.000 0.000 0.199 101 E C 1.698 178.233 176.600 -0.108 0.000 1.005 101 E CA 1.887 58.221 56.400 -0.109 0.000 0.810 101 E CB -1.275 28.372 29.700 -0.087 0.000 0.736 101 E HN 0.354 nan 8.360 nan 0.000 0.460 102 N N -1.303 117.281 118.700 -0.194 0.000 2.381 102 N HA -0.105 4.636 4.740 0.000 0.000 0.182 102 N C 1.025 176.517 175.510 -0.031 0.000 1.025 102 N CA 0.773 53.756 53.050 -0.112 0.000 0.888 102 N CB -0.134 38.282 38.487 -0.117 0.000 0.965 102 N HN 0.146 nan 8.380 nan 0.000 0.438 103 F N 1.196 121.152 119.950 0.009 0.000 2.163 103 F HA 0.041 4.568 4.527 0.000 0.000 0.297 103 F C 2.201 178.008 175.800 0.011 0.000 1.094 103 F CA 0.648 58.642 58.000 -0.010 0.000 1.290 103 F CB -0.609 38.369 39.000 -0.037 0.000 1.017 103 F HN -0.080 nan 8.300 nan 0.000 0.483 104 R N 0.320 120.925 120.500 0.176 0.000 2.091 104 R HA -0.150 4.190 4.340 0.000 0.000 0.238 104 R C 2.239 178.582 176.300 0.073 0.000 1.136 104 R CA 1.381 57.545 56.100 0.107 0.000 0.959 104 R CB -0.783 29.554 30.300 0.060 0.000 0.856 104 R HN 0.304 nan 8.270 nan 0.000 0.437 105 L N 0.366 121.602 121.223 0.022 0.000 1.970 105 L HA -0.225 4.115 4.340 0.000 0.000 0.212 105 L C 2.478 179.397 176.870 0.082 0.000 1.071 105 L CA 1.076 55.898 54.840 -0.030 0.000 0.751 105 L CB -0.643 41.289 42.059 -0.212 0.000 0.889 105 L HN 0.211 nan 8.230 nan 0.000 0.432 106 L N 0.591 121.885 121.223 0.119 0.000 2.127 106 L HA -0.082 4.258 4.340 0.000 0.000 0.211 106 L C 2.295 179.242 176.870 0.127 0.000 1.089 106 L CA 1.950 56.877 54.840 0.145 0.000 0.757 106 L CB -0.983 41.191 42.059 0.191 0.000 0.899 106 L HN 0.154 nan 8.230 nan 0.000 0.434 107 G N -0.788 108.099 108.800 0.144 0.000 2.418 107 G HA2 -0.309 3.652 3.960 0.000 0.000 0.217 107 G HA3 -0.309 3.652 3.960 0.000 0.000 0.217 107 G C 1.447 176.383 174.900 0.061 0.000 1.158 107 G CA 0.999 46.175 45.100 0.127 0.000 0.771 107 G HN 0.581 nan 8.290 nan 0.000 0.545 108 N N 0.164 118.906 118.700 0.069 0.000 2.216 108 N HA -0.083 4.657 4.740 0.000 0.000 0.183 108 N C 2.398 177.920 175.510 0.021 0.000 1.017 108 N CA 1.191 54.274 53.050 0.055 0.000 0.861 108 N CB -0.050 38.483 38.487 0.076 0.000 0.986 108 N HN 0.320 nan 8.380 nan 0.000 0.428 109 V N -0.519 119.416 119.914 0.034 0.000 2.809 109 V HA -0.067 4.053 4.120 0.000 0.000 0.256 109 V C 1.940 177.978 176.094 -0.094 0.000 1.080 109 V CA 1.090 63.382 62.300 -0.013 0.000 1.102 109 V CB -0.759 31.078 31.823 0.024 0.000 0.705 109 V HN 0.290 nan 8.190 nan 0.000 0.475 110 L N -0.140 121.021 121.223 -0.104 0.000 2.056 110 L HA -0.078 4.262 4.340 0.000 0.000 0.207 110 L C 2.617 179.340 176.870 -0.245 0.000 1.078 110 L CA 1.666 56.388 54.840 -0.196 0.000 0.749 110 L CB -0.077 41.823 42.059 -0.265 0.000 0.901 110 L HN 0.279 nan 8.230 nan 0.000 0.433 111 V N -0.588 119.222 119.914 -0.173 0.000 2.287 111 V HA -0.362 3.758 4.120 0.000 0.000 0.248 111 V C 2.640 178.534 176.094 -0.333 0.000 1.053 111 V CA 1.988 64.171 62.300 -0.195 0.000 1.027 111 V CB -0.700 31.119 31.823 -0.008 0.000 0.646 111 V HN 0.596 nan 8.190 nan 0.000 0.447 112 C N -0.532 118.636 119.300 -0.220 0.000 2.413 112 C HA -0.107 4.353 4.460 0.000 0.000 0.277 112 C C 2.736 177.544 174.990 -0.302 0.000 1.265 112 C CA 0.924 59.805 59.018 -0.229 0.000 1.752 112 C CB -0.902 26.746 27.740 -0.153 0.000 1.998 112 C HN 0.465 nan 8.230 nan 0.000 0.489 113 V N 0.760 120.480 119.914 -0.323 0.000 2.379 113 V HA -0.181 3.939 4.120 0.000 0.000 0.245 113 V C 2.332 178.079 176.094 -0.578 0.000 1.044 113 V CA 1.629 63.703 62.300 -0.378 0.000 1.036 113 V CB -0.639 30.965 31.823 -0.364 0.000 0.664 113 V HN 0.540 nan 8.190 nan 0.000 0.453 114 L N 0.409 121.223 121.223 -0.682 0.000 2.017 114 L HA -0.147 4.193 4.340 0.000 0.000 0.208 114 L C 2.699 178.963 176.870 -1.010 0.000 1.073 114 L CA 1.690 55.969 54.840 -0.935 0.000 0.745 114 L CB -0.800 40.719 42.059 -0.901 0.000 0.894 114 L HN 0.367 nan 8.230 nan 0.000 0.432 115 A N -1.528 120.596 122.820 -1.160 0.000 2.121 115 A HA -0.240 4.080 4.320 0.000 0.000 0.218 115 A C 2.148 179.581 177.584 -0.252 0.000 1.154 115 A CA 1.286 52.799 52.037 -0.873 0.000 0.679 115 A CB -0.891 17.688 19.000 -0.702 0.000 0.795 115 A HN 0.543 nan 8.150 nan 0.000 0.458 116 H N -1.723 117.137 119.070 -0.350 0.000 2.333 116 H HA -0.087 4.469 4.556 0.000 0.000 0.302 116 H C 1.968 177.326 175.328 0.050 0.000 1.075 116 H CA 1.557 57.526 56.048 -0.132 0.000 1.348 116 H CB 0.014 29.691 29.762 -0.141 0.000 1.393 116 H HN 0.760 nan 8.280 nan 0.000 0.509 117 H N -0.911 118.003 119.070 -0.260 0.000 2.384 117 H HA -0.025 4.531 4.556 0.000 0.000 0.300 117 H C 1.351 176.754 175.328 0.125 0.000 1.057 117 H CA 0.438 56.366 56.048 -0.201 0.000 1.370 117 H CB 0.072 29.686 29.762 -0.246 0.000 1.417 117 H HN 0.331 nan 8.280 nan 0.000 0.527 118 F N 1.703 121.680 119.950 0.044 0.000 2.754 118 F HA 0.022 4.549 4.527 0.000 0.000 0.303 118 F C 2.031 177.882 175.800 0.085 0.000 1.196 118 F CA -0.327 57.715 58.000 0.071 0.000 1.416 118 F CB -0.194 38.887 39.000 0.136 0.000 1.092 118 F HN 0.297 nan 8.300 nan 0.000 0.541 119 G N 2.097 111.033 108.800 0.227 0.000 2.714 119 G HA2 -0.439 3.521 3.960 0.000 0.000 0.368 119 G HA3 -0.439 3.521 3.960 0.000 0.000 0.368 119 G C 1.245 176.255 174.900 0.183 0.000 1.034 119 G CA 1.236 46.431 45.100 0.158 0.000 0.867 119 G HN 0.410 nan 8.290 nan 0.000 0.751 120 K N 0.919 121.405 120.400 0.145 0.000 2.444 120 K HA 0.182 4.502 4.320 0.000 0.000 0.193 120 K C 2.216 178.899 176.600 0.139 0.000 1.024 120 K CA 0.535 56.900 56.287 0.129 0.000 1.077 120 K CB 0.305 32.853 32.500 0.081 0.000 0.833 120 K HN 0.586 nan 8.250 nan 0.000 0.517 121 E N 0.035 120.338 120.200 0.173 0.000 2.299 121 E HA -0.051 4.300 4.350 0.000 0.000 0.193 121 E C -0.299 176.436 176.600 0.226 0.000 0.998 121 E CA 0.178 56.666 56.400 0.146 0.000 0.851 121 E CB 0.196 29.939 29.700 0.073 0.000 0.795 121 E HN 0.093 nan 8.360 nan 0.000 0.492 122 F N 2.743 122.789 119.950 0.160 0.000 2.652 122 F HA 0.030 4.557 4.527 0.000 0.000 0.352 122 F C 0.538 176.402 175.800 0.105 0.000 1.259 122 F CA -0.263 57.832 58.000 0.158 0.000 1.249 122 F CB -0.239 38.845 39.000 0.140 0.000 1.628 122 F HN -0.213 nan 8.300 nan 0.000 0.654 123 T N 2.139 116.655 114.554 -0.062 0.000 2.849 123 T HA 0.278 4.628 4.350 0.000 0.000 0.284 123 T C -1.660 172.962 174.700 -0.131 0.000 1.004 123 T CA -1.701 60.369 62.100 -0.050 0.000 1.021 123 T CB 1.405 70.256 68.868 -0.029 0.000 1.013 123 T HN 0.163 nan 8.240 nan 0.000 0.527 124 P HA -0.030 nan 4.420 nan 0.000 0.216 124 P C -1.499 175.755 177.300 -0.077 0.000 1.153 124 P CA 1.302 64.375 63.100 -0.044 0.000 0.858 124 P CB -1.083 30.612 31.700 -0.008 0.000 0.789 125 P HA -0.092 nan 4.420 nan 0.000 0.220 125 P C 1.416 178.652 177.300 -0.107 0.000 1.148 125 P CA 1.027 64.083 63.100 -0.074 0.000 0.803 125 P CB -0.322 31.345 31.700 -0.056 0.000 0.782 126 V N -0.363 119.451 119.914 -0.167 0.000 2.302 126 V HA -0.225 3.895 4.120 0.000 0.000 0.243 126 V C 2.651 178.594 176.094 -0.252 0.000 1.036 126 V CA 1.635 63.808 62.300 -0.212 0.000 1.020 126 V CB -1.258 30.362 31.823 -0.338 0.000 0.657 126 V HN 0.136 nan 8.190 nan 0.000 0.453 127 Q N 0.220 119.753 119.800 -0.445 0.000 2.077 127 Q HA -0.277 4.063 4.340 0.000 0.000 0.206 127 Q C 2.292 178.294 176.000 0.004 0.000 0.989 127 Q CA 2.328 58.003 55.803 -0.214 0.000 0.853 127 Q CB -0.329 28.386 28.738 -0.037 0.000 0.907 127 Q HN 0.618 nan 8.270 nan 0.000 0.418 128 A N 0.672 123.471 122.820 -0.035 0.000 1.917 128 A HA -0.206 4.114 4.320 0.000 0.000 0.219 128 A C 2.229 179.796 177.584 -0.029 0.000 1.182 128 A CA 2.012 54.038 52.037 -0.018 0.000 0.633 128 A CB -0.934 18.043 19.000 -0.039 0.000 0.819 128 A HN 0.586 nan 8.150 nan 0.000 0.448 129 A N -1.572 121.213 122.820 -0.058 0.000 1.841 129 A HA -0.038 4.282 4.320 0.000 0.000 0.214 129 A C 2.077 179.607 177.584 -0.090 0.000 1.195 129 A CA 1.494 53.465 52.037 -0.110 0.000 0.611 129 A CB -0.941 17.961 19.000 -0.164 0.000 0.835 129 A HN 0.527 nan 8.150 nan 0.000 0.443 130 Y N 0.628 120.907 120.300 -0.035 0.000 2.193 130 Y HA -0.260 4.290 4.550 0.000 0.000 0.285 130 Y C 2.834 178.749 175.900 0.026 0.000 1.166 130 Y CA 1.913 60.022 58.100 0.015 0.000 1.181 130 Y CB -0.141 38.385 38.460 0.110 0.000 0.976 130 Y HN 0.347 nan 8.280 nan 0.000 0.520 131 Q N 0.293 120.197 119.800 0.174 0.000 2.181 131 Q HA -0.212 4.128 4.340 0.000 0.000 0.205 131 Q C 2.031 178.076 176.000 0.075 0.000 0.980 131 Q CA 1.475 57.350 55.803 0.121 0.000 0.862 131 Q CB -0.252 28.540 28.738 0.090 0.000 0.905 131 Q HN 0.540 nan 8.270 nan 0.000 0.429 132 K N -0.165 120.255 120.400 0.033 0.000 2.062 132 K HA -0.049 4.271 4.320 0.000 0.000 0.205 132 K C 2.245 178.854 176.600 0.016 0.000 1.051 132 K CA 0.885 57.182 56.287 0.016 0.000 0.941 132 K CB 0.009 32.495 32.500 -0.025 0.000 0.719 132 K HN -0.020 nan 8.250 nan 0.000 0.440 133 V N 1.260 121.171 119.914 -0.004 0.000 2.220 133 V HA -0.264 3.857 4.120 0.000 0.000 0.246 133 V C 2.324 178.454 176.094 0.060 0.000 1.049 133 V CA 1.661 63.960 62.300 -0.002 0.000 1.003 133 V CB -0.476 31.317 31.823 -0.049 0.000 0.634 133 V HN 0.075 nan 8.190 nan 0.000 0.444 134 V N 0.254 120.240 119.914 0.120 0.000 2.317 134 V HA -0.371 3.749 4.120 0.000 0.000 0.251 134 V C 2.699 178.846 176.094 0.089 0.000 1.065 134 V CA 2.418 64.815 62.300 0.161 0.000 1.049 134 V CB -1.184 30.729 31.823 0.150 0.000 0.651 134 V HN 0.607 nan 8.190 nan 0.000 0.450 135 A N -0.010 122.848 122.820 0.063 0.000 1.902 135 A HA -0.097 4.223 4.320 0.000 0.000 0.217 135 A C 2.417 180.003 177.584 0.004 0.000 1.181 135 A CA 2.012 54.074 52.037 0.042 0.000 0.623 135 A CB -1.190 17.837 19.000 0.045 0.000 0.818 135 A HN 0.557 nan 8.150 nan 0.000 0.443 136 G N -0.533 108.260 108.800 -0.012 0.000 2.402 136 G HA2 -0.088 3.872 3.960 0.000 0.000 0.216 136 G HA3 -0.088 3.872 3.960 0.000 0.000 0.216 136 G C 1.496 176.308 174.900 -0.148 0.000 1.162 136 G CA 1.195 46.267 45.100 -0.048 0.000 0.777 136 G HN 0.325 nan 8.290 nan 0.000 0.539 137 V N 1.593 121.386 119.914 -0.201 0.000 2.324 137 V HA -0.195 3.925 4.120 0.000 0.000 0.250 137 V C 3.264 179.015 176.094 -0.572 0.000 1.060 137 V CA 2.186 64.174 62.300 -0.521 0.000 1.042 137 V CB -0.909 30.657 31.823 -0.428 0.000 0.650 137 V HN 0.491 nan 8.190 nan 0.000 0.450 138 A N 0.041 122.701 122.820 -0.267 0.000 1.874 138 A HA -0.193 4.127 4.320 0.000 0.000 0.214 138 A C 2.213 179.737 177.584 -0.101 0.000 1.189 138 A CA 1.540 53.471 52.037 -0.177 0.000 0.615 138 A CB -0.769 18.262 19.000 0.052 0.000 0.830 138 A HN 0.527 nan 8.150 nan 0.000 0.443 139 N N 0.728 119.410 118.700 -0.030 0.000 2.192 139 N HA -0.188 4.552 4.740 0.000 0.000 0.188 139 N C 1.800 177.334 175.510 0.040 0.000 1.013 139 N CA 1.600 54.683 53.050 0.055 0.000 0.863 139 N CB -0.252 38.254 38.487 0.032 0.000 0.990 139 N HN 0.404 nan 8.380 nan 0.000 0.430 140 A N 1.344 124.087 122.820 -0.129 0.000 1.855 140 A HA -0.043 4.277 4.320 0.000 0.000 0.215 140 A C 2.476 179.971 177.584 -0.149 0.000 1.191 140 A CA 0.860 52.807 52.037 -0.150 0.000 0.613 140 A CB -0.816 18.034 19.000 -0.250 0.000 0.829 140 A HN 0.321 nan 8.150 nan 0.000 0.442 141 L N -0.744 120.254 121.223 -0.375 0.000 2.187 141 L HA -0.199 4.141 4.340 0.000 0.000 0.213 141 L C 2.808 179.559 176.870 -0.198 0.000 1.100 141 L CA 1.005 55.564 54.840 -0.468 0.000 0.765 141 L CB -0.453 40.907 42.059 -1.165 0.000 0.904 141 L HN 0.457 nan 8.230 nan 0.000 0.437 142 A N -1.504 121.366 122.820 0.083 0.000 2.169 142 A HA -0.158 4.162 4.320 0.000 0.000 0.212 142 A C 1.925 179.464 177.584 -0.075 0.000 1.153 142 A CA 0.541 52.780 52.037 0.337 0.000 0.756 142 A CB -0.613 18.766 19.000 0.632 0.000 0.813 142 A HN 0.389 nan 8.150 nan 0.000 0.471 143 H N 0.889 119.810 119.070 -0.248 0.000 2.426 143 H HA -0.209 4.347 4.556 0.000 0.000 0.298 143 H C 1.991 176.992 175.328 -0.545 0.000 1.107 143 H CA 2.150 57.882 56.048 -0.526 0.000 1.298 143 H CB 0.002 29.689 29.762 -0.125 0.000 1.377 143 H HN 0.474 nan 8.280 nan 0.000 0.519 144 K N -0.193 119.968 120.400 -0.398 0.000 2.044 144 K HA -0.220 4.100 4.320 0.000 0.000 0.210 144 K C 1.599 177.978 176.600 -0.368 0.000 1.049 144 K CA 1.957 58.011 56.287 -0.389 0.000 0.927 144 K CB -0.742 31.498 32.500 -0.434 0.000 0.713 144 K HN 0.322 nan 8.250 nan 0.000 0.443 145 Y N 0.455 120.627 120.300 -0.214 0.000 2.034 145 Y HA -0.100 4.450 4.550 0.000 0.000 0.269 145 Y C 1.635 177.444 175.900 -0.152 0.000 1.125 145 Y CA 1.628 59.652 58.100 -0.126 0.000 1.097 145 Y CB -1.655 36.793 38.460 -0.020 0.000 0.978 145 Y HN 0.409 nan 8.280 nan 0.000 0.480 146 H N 0.000 119.159 119.070 0.149 0.000 2.539 146 H HA 0.000 4.556 4.556 0.000 0.000 0.296 146 H CA 0.000 56.065 56.048 0.028 0.000 1.023 146 H CB 0.000 29.796 29.762 0.057 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496