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 2anu_1_D DATA FIRST_RESID 5 DATA SEQUENCE TEWLLCDFHV HTNXSDGHLP LGEVVDLFGK HGVDVVSITD HIVDRRTLEQ DATA SEQUENCE RKRNGEPLGA ITEDKFQDYL KRLWREQKRA WEEYGXILIP GVEITNNTDL DATA SEQUENCE YHIVAVDVKE YVDPSLPVEE IVEKLKEQNA LVIAAHPDRK XXXXXXXXWY DATA SEQUENCE LWANXERFKD TFDAWEIANR DDLFNSVGVK KYRYVANSDF HELWHVYSWK DATA SEQUENCE TLVKSEKNIE AIKEAIRKNT DVAIYLXR 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.681 174.700 -0.031 0.000 1.109 5 T CA 0.000 62.075 62.100 -0.041 0.000 1.349 5 T CB 0.000 68.806 68.868 -0.104 0.000 0.612 6 E N 1.200 121.397 120.200 -0.005 0.000 2.222 6 E HA 0.572 4.921 4.350 -0.000 0.000 0.272 6 E C -1.048 175.573 176.600 0.034 0.000 0.982 6 E CA -1.016 55.429 56.400 0.076 0.000 0.842 6 E CB 1.283 31.044 29.700 0.102 0.000 1.144 6 E HN 0.533 nan 8.360 nan 0.000 0.397 7 W N 2.046 123.364 121.300 0.029 0.000 2.287 7 W HA 0.319 4.979 4.660 -0.000 0.000 0.313 7 W C -0.474 176.053 176.519 0.014 0.000 1.267 7 W CA -0.384 56.978 57.345 0.030 0.000 1.201 7 W CB 0.612 30.090 29.460 0.030 0.000 1.196 7 W HN 0.330 nan 8.180 nan 0.000 0.536 8 L N 4.769 126.119 121.223 0.213 0.000 2.329 8 L HA 0.439 4.779 4.340 -0.000 0.000 0.279 8 L C -0.406 176.524 176.870 0.101 0.000 1.014 8 L CA -1.412 53.501 54.840 0.122 0.000 0.814 8 L CB 1.090 43.200 42.059 0.086 0.000 1.257 8 L HN 0.155 nan 8.230 nan 0.000 0.424 9 L N 3.155 124.393 121.223 0.026 0.000 2.278 9 L HA 0.395 4.735 4.340 -0.000 0.000 0.287 9 L C -0.693 176.151 176.870 -0.043 0.000 1.072 9 L CA 0.309 55.132 54.840 -0.028 0.000 0.819 9 L CB 0.405 42.403 42.059 -0.100 0.000 1.176 9 L HN 0.641 nan 8.230 nan 0.000 0.435 10 C N 3.334 122.579 119.300 -0.092 0.000 2.634 10 C HA 0.633 5.093 4.460 -0.000 0.000 0.313 10 C C -0.622 174.143 174.990 -0.375 0.000 1.198 10 C CA -0.937 57.870 59.018 -0.352 0.000 1.605 10 C CB 1.691 29.036 27.740 -0.659 0.000 2.196 10 C HN 0.745 nan 8.230 nan 0.000 0.486 11 D N 0.371 120.495 120.400 -0.459 0.000 2.575 11 D HA 0.441 5.081 4.640 -0.000 0.000 0.250 11 D C -0.612 175.502 176.300 -0.312 0.000 1.279 11 D CA -0.408 53.458 54.000 -0.224 0.000 0.925 11 D CB 0.720 41.564 40.800 0.073 0.000 1.261 11 D HN 0.418 nan 8.370 nan 0.000 0.567 12 F N 1.582 121.597 119.950 0.107 0.000 2.641 12 F HA 0.210 4.737 4.527 -0.000 0.000 0.302 12 F C 0.793 176.654 175.800 0.101 0.000 1.098 12 F CA -0.157 57.885 58.000 0.069 0.000 1.318 12 F CB 0.106 39.156 39.000 0.083 0.000 1.035 12 F HN 0.443 nan 8.300 nan 0.000 0.551 13 H N 0.084 119.212 119.070 0.096 0.000 3.021 13 H HA 0.580 5.135 4.556 -0.000 0.000 0.293 13 H C -1.875 173.427 175.328 -0.044 0.000 1.244 13 H CA -0.346 55.723 56.048 0.035 0.000 1.596 13 H CB 0.764 30.621 29.762 0.157 0.000 1.720 13 H HN -0.150 nan 8.280 nan 0.000 0.537 14 V N 5.179 125.042 119.914 -0.085 0.000 2.733 14 V HA 0.271 4.391 4.120 -0.000 0.000 0.306 14 V C -0.547 175.357 176.094 -0.317 0.000 1.084 14 V CA -0.797 61.402 62.300 -0.169 0.000 0.905 14 V CB 1.902 33.502 31.823 -0.373 0.000 1.010 14 V HN 0.746 nan 8.190 nan 0.000 0.424 15 H N 1.991 121.057 119.070 -0.006 0.000 2.616 15 H HA 0.802 5.358 4.556 -0.000 0.000 0.353 15 H C -0.169 175.193 175.328 0.056 0.000 1.170 15 H CA -0.264 55.736 56.048 -0.080 0.000 1.212 15 H CB 2.628 32.157 29.762 -0.389 0.000 1.653 15 H HN 0.770 nan 8.280 nan 0.000 0.537 16 T N -1.055 113.608 114.554 0.182 0.000 2.887 16 T HA 0.225 4.575 4.350 -0.000 0.000 0.292 16 T C 0.296 175.081 174.700 0.142 0.000 1.087 16 T CA -1.151 61.041 62.100 0.153 0.000 1.009 16 T CB 1.779 70.710 68.868 0.105 0.000 1.203 16 T HN 0.694 nan 8.240 nan 0.000 0.518 20 D N 2.224 122.768 120.400 0.239 0.000 2.513 20 D HA 0.328 4.968 4.640 -0.000 0.000 0.222 20 D C 0.822 177.286 176.300 0.272 0.000 1.210 20 D CA 0.476 54.599 54.000 0.205 0.000 0.825 20 D CB -0.009 40.883 40.800 0.154 0.000 1.037 20 D HN 0.723 nan 8.370 nan 0.000 0.506 21 G N -0.094 108.845 108.800 0.232 0.000 2.606 21 G HA2 0.069 4.029 3.960 -0.000 0.000 0.252 21 G HA3 0.069 4.029 3.960 -0.000 0.000 0.252 21 G C 0.284 175.301 174.900 0.194 0.000 1.206 21 G CA -0.335 44.893 45.100 0.214 0.000 0.861 21 G HN 0.245 nan 8.290 nan 0.000 0.561 22 H N -0.516 118.579 119.070 0.042 0.000 2.544 22 H HA 0.283 4.839 4.556 -0.000 0.000 0.269 22 H C 0.776 176.128 175.328 0.040 0.000 0.970 22 H CA 0.418 56.472 56.048 0.011 0.000 1.219 22 H CB 0.020 29.734 29.762 -0.081 0.000 1.421 22 H HN 0.152 nan 8.280 nan 0.000 0.555 23 L N 1.362 122.631 121.223 0.076 0.000 2.342 23 L HA 0.407 4.747 4.340 -0.000 0.000 0.271 23 L C -2.261 174.646 176.870 0.061 0.000 1.008 23 L CA -2.541 52.336 54.840 0.061 0.000 0.818 23 L CB 2.069 44.240 42.059 0.188 0.000 1.296 23 L HN -0.004 nan 8.230 nan 0.000 0.427 24 P HA -0.050 nan 4.420 nan 0.000 0.266 24 P C 0.505 177.829 177.300 0.041 0.000 1.195 24 P CA -0.244 62.874 63.100 0.031 0.000 0.768 24 P CB 0.618 32.330 31.700 0.019 0.000 0.838 25 L N 4.688 125.930 121.223 0.031 0.000 1.997 25 L HA -0.190 4.150 4.340 -0.000 0.000 0.216 25 L C 2.279 179.154 176.870 0.008 0.000 1.074 25 L CA 2.864 57.711 54.840 0.012 0.000 0.763 25 L CB -1.733 40.325 42.059 -0.003 0.000 0.890 25 L HN 0.540 nan 8.230 nan 0.000 0.434 26 G N -1.504 107.307 108.800 0.019 0.000 2.440 26 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.218 26 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.218 26 G C 1.488 176.415 174.900 0.045 0.000 1.154 26 G CA 0.908 46.028 45.100 0.033 0.000 0.767 26 G HN 0.571 nan 8.290 nan 0.000 0.552 27 E N -0.341 119.885 120.200 0.044 0.000 2.106 27 E HA -0.042 4.308 4.350 -0.000 0.000 0.192 27 E C 2.744 179.369 176.600 0.041 0.000 0.984 27 E CA 0.655 57.086 56.400 0.052 0.000 0.806 27 E CB -0.011 29.725 29.700 0.060 0.000 0.750 27 E HN 0.314 nan 8.360 nan 0.000 0.458 28 V N 0.647 120.578 119.914 0.028 0.000 2.358 28 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 28 V C 2.276 178.360 176.094 -0.017 0.000 1.047 28 V CA 1.202 63.483 62.300 -0.032 0.000 1.035 28 V CB -0.287 31.486 31.823 -0.082 0.000 0.658 28 V HN 0.140 nan 8.190 nan 0.000 0.452 29 V N 0.212 120.109 119.914 -0.029 0.000 2.343 29 V HA -0.254 3.866 4.120 -0.000 0.000 0.247 29 V C 2.306 178.379 176.094 -0.036 0.000 1.051 29 V CA 2.195 64.483 62.300 -0.021 0.000 1.036 29 V CB -0.673 31.166 31.823 0.027 0.000 0.654 29 V HN 0.564 nan 8.190 nan 0.000 0.451 30 D N -0.222 120.180 120.400 0.003 0.000 2.117 30 D HA -0.148 4.492 4.640 -0.000 0.000 0.197 30 D C 2.009 178.195 176.300 -0.189 0.000 0.987 30 D CA 1.148 55.110 54.000 -0.064 0.000 0.829 30 D CB -0.268 40.584 40.800 0.086 0.000 0.961 30 D HN 0.329 nan 8.370 nan 0.000 0.460 31 L N -0.042 121.137 121.223 -0.074 0.000 2.012 31 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 31 L C 2.158 178.932 176.870 -0.161 0.000 1.073 31 L CA 1.546 56.335 54.840 -0.084 0.000 0.748 31 L CB -0.632 41.350 42.059 -0.127 0.000 0.891 31 L HN -0.105 nan 8.230 nan 0.000 0.431 32 F N -0.307 119.468 119.950 -0.292 0.000 2.146 32 F HA -0.022 4.505 4.527 -0.000 0.000 0.298 32 F C 2.442 178.058 175.800 -0.305 0.000 1.096 32 F CA 1.421 59.252 58.000 -0.282 0.000 1.275 32 F CB -1.325 37.493 39.000 -0.303 0.000 1.008 32 F HN 0.177 nan 8.300 nan 0.000 0.480 33 G N -0.041 108.534 108.800 -0.375 0.000 2.491 33 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.218 33 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.218 33 G C 1.738 176.253 174.900 -0.642 0.000 1.180 33 G CA 0.945 45.510 45.100 -0.891 0.000 0.774 33 G HN 0.261 nan 8.290 nan 0.000 0.562 34 K N -0.544 119.536 120.400 -0.535 0.000 2.155 34 K HA -0.030 4.290 4.320 -0.000 0.000 0.203 34 K C 1.963 178.423 176.600 -0.233 0.000 1.052 34 K CA 0.779 56.909 56.287 -0.261 0.000 0.948 34 K CB -0.111 32.285 32.500 -0.173 0.000 0.728 34 K HN 0.407 nan 8.250 nan 0.000 0.448 35 H N -0.512 118.435 119.070 -0.206 0.000 2.556 35 H HA 0.081 4.637 4.556 -0.000 0.000 0.273 35 H C 0.887 176.148 175.328 -0.111 0.000 1.030 35 H CA 0.683 56.637 56.048 -0.158 0.000 1.156 35 H CB 0.140 29.744 29.762 -0.263 0.000 1.326 35 H HN 0.431 nan 8.280 nan 0.000 0.609 36 G N 0.275 109.056 108.800 -0.032 0.000 2.160 36 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.251 36 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.251 36 G C 0.123 175.023 174.900 -0.000 0.000 1.008 36 G CA 0.311 45.402 45.100 -0.015 0.000 0.724 36 G HN 0.277 nan 8.290 nan 0.000 0.514 37 V N 0.727 120.648 119.914 0.011 0.000 2.655 37 V HA 0.152 4.272 4.120 -0.000 0.000 0.300 37 V C 1.332 177.444 176.094 0.029 0.000 1.044 37 V CA 0.656 62.978 62.300 0.037 0.000 1.095 37 V CB 1.261 33.169 31.823 0.141 0.000 0.952 37 V HN 0.346 nan 8.190 nan 0.000 0.485 38 D N 2.487 122.899 120.400 0.020 0.000 2.277 38 D HA 0.084 4.724 4.640 -0.000 0.000 0.209 38 D C 0.094 176.423 176.300 0.049 0.000 0.970 38 D CA 1.027 55.055 54.000 0.047 0.000 0.874 38 D CB 0.887 41.719 40.800 0.054 0.000 0.982 38 D HN 0.365 nan 8.370 nan 0.000 0.504 39 V N 1.314 121.218 119.914 -0.016 0.000 2.623 39 V HA 0.384 4.504 4.120 -0.000 0.000 0.304 39 V C -0.579 175.412 176.094 -0.171 0.000 1.054 39 V CA -0.849 61.421 62.300 -0.050 0.000 0.882 39 V CB 2.868 34.668 31.823 -0.038 0.000 1.002 39 V HN -0.177 nan 8.190 nan 0.000 0.424 40 V N 3.647 123.475 119.914 -0.144 0.000 2.841 40 V HA 0.808 4.928 4.120 -0.000 0.000 0.310 40 V C -0.588 175.414 176.094 -0.153 0.000 1.090 40 V CA -0.019 62.128 62.300 -0.255 0.000 0.930 40 V CB 2.613 34.190 31.823 -0.411 0.000 1.014 40 V HN 0.923 nan 8.190 nan 0.000 0.425 41 S N 6.560 122.186 115.700 -0.123 0.000 2.478 41 S HA 0.641 5.111 4.470 -0.000 0.000 0.312 41 S C -0.774 173.756 174.600 -0.117 0.000 1.094 41 S CA -0.742 57.443 58.200 -0.026 0.000 1.081 41 S CB 0.853 64.145 63.200 0.154 0.000 1.007 41 S HN 0.607 nan 8.310 nan 0.000 0.475 42 I N 5.247 125.741 120.570 -0.128 0.000 2.337 42 I HA 0.212 4.382 4.170 -0.000 0.000 0.291 42 I C 1.000 177.089 176.117 -0.047 0.000 1.046 42 I CA 0.009 61.230 61.300 -0.131 0.000 1.324 42 I CB 0.318 38.241 38.000 -0.127 0.000 1.409 42 I HN 0.764 nan 8.210 nan 0.000 0.494 43 T N 1.024 115.507 114.554 -0.118 0.000 3.444 43 T HA 0.308 4.658 4.350 -0.000 0.000 0.265 43 T C 0.029 174.587 174.700 -0.236 0.000 1.537 43 T CA -0.861 61.167 62.100 -0.121 0.000 1.530 43 T CB -0.039 68.732 68.868 -0.162 0.000 0.958 43 T HN 0.317 nan 8.240 nan 0.000 0.684 44 D N 2.324 122.702 120.400 -0.038 0.000 2.382 44 D HA 0.083 4.723 4.640 -0.000 0.000 0.240 44 D C 0.529 176.793 176.300 -0.060 0.000 1.146 44 D CA 0.016 53.998 54.000 -0.029 0.000 0.897 44 D CB 0.620 41.384 40.800 -0.060 0.000 1.197 44 D HN 0.494 nan 8.370 nan 0.000 0.432 45 H N 1.222 120.375 119.070 0.138 0.000 2.848 45 H HA 0.181 4.737 4.556 -0.000 0.000 0.341 45 H C 0.341 175.680 175.328 0.018 0.000 1.060 45 H CA 0.235 56.330 56.048 0.079 0.000 1.444 45 H CB 0.556 30.353 29.762 0.058 0.000 1.446 45 H HN 0.301 nan 8.280 nan 0.000 0.583 46 I N -0.102 120.550 120.570 0.136 0.000 2.530 46 I HA 0.567 4.737 4.170 -0.000 0.000 0.297 46 I C -0.637 175.516 176.117 0.060 0.000 1.011 46 I CA -1.009 60.351 61.300 0.100 0.000 1.107 46 I CB 1.981 39.993 38.000 0.019 0.000 1.285 46 I HN 0.075 nan 8.210 nan 0.000 0.436 47 V N 3.867 123.819 119.914 0.062 0.000 2.769 47 V HA 0.306 4.426 4.120 -0.000 0.000 0.312 47 V C -0.422 175.687 176.094 0.025 0.000 1.061 47 V CA -0.675 61.637 62.300 0.020 0.000 0.931 47 V CB 1.951 33.775 31.823 0.001 0.000 1.010 47 V HN 0.963 nan 8.190 nan 0.000 0.433 48 D N 2.482 122.879 120.400 -0.006 0.000 2.423 48 D HA -0.021 4.619 4.640 -0.000 0.000 0.238 48 D C 1.094 177.399 176.300 0.009 0.000 1.142 48 D CA -0.277 53.722 54.000 -0.001 0.000 0.884 48 D CB 1.237 42.013 40.800 -0.039 0.000 1.199 48 D HN 0.223 nan 8.370 nan 0.000 0.438 49 R N 1.972 122.484 120.500 0.020 0.000 2.091 49 R HA -0.167 4.173 4.340 -0.000 0.000 0.238 49 R C 2.482 178.782 176.300 0.000 0.000 1.136 49 R CA 1.946 58.056 56.100 0.017 0.000 0.959 49 R CB -1.124 29.187 30.300 0.019 0.000 0.856 49 R HN 0.757 nan 8.270 nan 0.000 0.437 50 R N -0.701 119.794 120.500 -0.009 0.000 2.103 50 R HA -0.138 4.202 4.340 -0.000 0.000 0.242 50 R C 2.250 178.538 176.300 -0.020 0.000 1.142 50 R CA 2.374 58.464 56.100 -0.017 0.000 0.960 50 R CB -0.748 29.535 30.300 -0.027 0.000 0.858 50 R HN 0.432 nan 8.270 nan 0.000 0.439 51 T N 1.336 115.876 114.554 -0.024 0.000 2.821 51 T HA -0.051 4.299 4.350 -0.000 0.000 0.267 51 T C 1.798 176.488 174.700 -0.016 0.000 1.046 51 T CA 1.022 63.107 62.100 -0.025 0.000 1.139 51 T CB -0.053 68.796 68.868 -0.031 0.000 0.871 51 T HN 0.167 nan 8.240 nan 0.000 0.454 52 L N 0.683 121.901 121.223 -0.008 0.000 2.017 52 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 52 L C 2.762 179.630 176.870 -0.003 0.000 1.073 52 L CA 1.566 56.405 54.840 -0.002 0.000 0.745 52 L CB -0.478 41.586 42.059 0.009 0.000 0.894 52 L HN 0.337 nan 8.230 nan 0.000 0.432 53 E N -0.568 119.629 120.200 -0.004 0.000 2.110 53 E HA -0.299 4.051 4.350 -0.000 0.000 0.193 53 E C 2.116 178.712 176.600 -0.007 0.000 0.988 53 E CA 1.104 57.501 56.400 -0.005 0.000 0.804 53 E CB -0.013 29.683 29.700 -0.006 0.000 0.745 53 E HN 0.450 nan 8.360 nan 0.000 0.458 54 Q N 0.813 120.607 119.800 -0.010 0.000 2.050 54 Q HA -0.193 4.147 4.340 -0.000 0.000 0.202 54 Q C 2.132 178.127 176.000 -0.009 0.000 0.980 54 Q CA 1.447 57.243 55.803 -0.011 0.000 0.840 54 Q CB 0.113 28.841 28.738 -0.016 0.000 0.898 54 Q HN 0.129 nan 8.270 nan 0.000 0.424 55 R N 0.127 120.622 120.500 -0.009 0.000 2.073 55 R HA -0.126 4.213 4.340 -0.000 0.000 0.234 55 R C 2.413 178.711 176.300 -0.003 0.000 1.134 55 R CA 1.536 57.633 56.100 -0.006 0.000 0.952 55 R CB -0.211 30.084 30.300 -0.008 0.000 0.850 55 R HN 0.131 nan 8.270 nan 0.000 0.433 56 K N 0.600 120.998 120.400 -0.002 0.000 2.074 56 K HA -0.226 4.094 4.320 -0.000 0.000 0.209 56 K C 2.218 178.817 176.600 -0.001 0.000 1.048 56 K CA 1.614 57.901 56.287 -0.001 0.000 0.926 56 K CB -0.046 32.453 32.500 -0.001 0.000 0.713 56 K HN 0.006 nan 8.250 nan 0.000 0.444 57 R N 0.300 120.798 120.500 -0.003 0.000 2.092 57 R HA -0.050 4.290 4.340 -0.000 0.000 0.231 57 R C 0.996 177.294 176.300 -0.002 0.000 1.119 57 R CA 1.589 57.688 56.100 -0.003 0.000 0.970 57 R CB 0.057 30.354 30.300 -0.005 0.000 0.864 57 R HN 0.200 nan 8.270 nan 0.000 0.440 58 N N -0.406 118.292 118.700 -0.002 0.000 2.370 58 N HA 0.076 4.816 4.740 -0.000 0.000 0.198 58 N C 0.422 175.932 175.510 0.001 0.000 1.156 58 N CA 0.917 53.966 53.050 -0.001 0.000 0.839 58 N CB 0.973 39.458 38.487 -0.003 0.000 0.989 58 N HN 0.419 nan 8.380 nan 0.000 0.468 59 G N 0.313 109.114 108.800 0.002 0.000 2.187 59 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.261 59 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.261 59 G C -0.035 174.868 174.900 0.005 0.000 1.000 59 G CA 0.534 45.636 45.100 0.004 0.000 0.718 59 G HN 0.313 nan 8.290 nan 0.000 0.519 60 E N 0.748 120.950 120.200 0.004 0.000 2.349 60 E HA 0.502 4.852 4.350 -0.000 0.000 0.265 60 E C -1.415 175.189 176.600 0.006 0.000 1.064 60 E CA -0.754 55.649 56.400 0.005 0.000 0.886 60 E CB 1.154 30.855 29.700 0.002 0.000 1.036 60 E HN 0.437 nan 8.360 nan 0.000 0.413 61 P HA 0.041 nan 4.420 nan 0.000 0.268 61 P C 0.902 178.207 177.300 0.007 0.000 1.208 61 P CA 0.003 63.110 63.100 0.012 0.000 0.777 61 P CB 0.553 32.265 31.700 0.020 0.000 0.875 62 L N 0.890 122.118 121.223 0.010 0.000 2.072 62 L HA 0.064 4.404 4.340 -0.000 0.000 0.205 62 L C 2.021 178.893 176.870 0.002 0.000 1.079 62 L CA 1.621 56.465 54.840 0.007 0.000 0.752 62 L CB -2.426 39.642 42.059 0.014 0.000 0.906 62 L HN 0.987 nan 8.230 nan 0.000 0.436 63 G N -0.593 108.217 108.800 0.016 0.000 2.305 63 G HA2 0.016 3.976 3.960 -0.000 0.000 0.287 63 G HA3 0.016 3.976 3.960 -0.000 0.000 0.287 63 G C 0.089 175.017 174.900 0.047 0.000 1.036 63 G CA 0.614 45.730 45.100 0.026 0.000 0.887 63 G HN 1.457 nan 8.290 nan 0.000 0.505 64 A N -1.298 121.555 122.820 0.056 0.000 2.604 64 A HA 0.765 5.085 4.320 -0.000 0.000 0.295 64 A C -0.583 177.025 177.584 0.040 0.000 1.067 64 A CA -0.741 51.342 52.037 0.077 0.000 0.683 64 A CB 1.019 20.058 19.000 0.065 0.000 1.281 64 A HN 0.788 nan 8.150 nan 0.000 0.407 65 I N 2.077 122.656 120.570 0.015 0.000 2.416 65 I HA 0.320 4.490 4.170 -0.000 0.000 0.288 65 I C 1.311 177.494 176.117 0.111 0.000 1.051 65 I CA 0.498 61.799 61.300 0.000 0.000 1.375 65 I CB 1.481 39.373 38.000 -0.180 0.000 1.407 65 I HN 0.714 nan 8.210 nan 0.000 0.516 66 T N 1.205 115.802 114.554 0.072 0.000 2.898 66 T HA 0.122 4.472 4.350 -0.000 0.000 0.301 66 T C 1.079 175.787 174.700 0.014 0.000 1.049 66 T CA -0.523 61.604 62.100 0.044 0.000 1.095 66 T CB 0.874 69.745 68.868 0.005 0.000 0.976 66 T HN 0.760 nan 8.240 nan 0.000 0.539 67 E N 1.061 121.131 120.200 -0.216 0.000 2.097 67 E HA -0.260 4.089 4.350 -0.000 0.000 0.196 67 E C 1.157 177.620 176.600 -0.229 0.000 1.000 67 E CA 2.060 58.075 56.400 -0.641 0.000 0.804 67 E CB -0.303 28.778 29.700 -1.032 0.000 0.740 67 E HN 0.838 nan 8.360 nan 0.000 0.454 68 D N 0.021 120.343 120.400 -0.130 0.000 2.218 68 D HA -0.129 4.511 4.640 -0.000 0.000 0.204 68 D C 1.342 177.652 176.300 0.017 0.000 0.976 68 D CA 0.942 54.914 54.000 -0.048 0.000 0.853 68 D CB 0.090 40.867 40.800 -0.039 0.000 0.939 68 D HN 0.067 nan 8.370 nan 0.000 0.481 69 K N -0.605 119.824 120.400 0.048 0.000 2.358 69 K HA 0.106 4.426 4.320 -0.000 0.000 0.200 69 K C 0.987 177.659 176.600 0.120 0.000 1.030 69 K CA -0.286 56.040 56.287 0.065 0.000 1.097 69 K CB 0.201 32.727 32.500 0.044 0.000 0.862 69 K HN 0.177 nan 8.250 nan 0.000 0.534 70 F N 2.461 122.434 119.950 0.038 0.000 2.186 70 F HA -0.199 4.328 4.527 -0.000 0.000 0.299 70 F C 2.427 178.309 175.800 0.137 0.000 1.090 70 F CA 1.569 59.650 58.000 0.134 0.000 1.307 70 F CB 0.274 39.393 39.000 0.198 0.000 1.019 70 F HN 0.011 nan 8.300 nan 0.000 0.489 71 Q N 0.553 120.441 119.800 0.146 0.000 2.123 71 Q HA -0.154 4.186 4.340 -0.000 0.000 0.199 71 Q C 1.470 177.368 176.000 -0.170 0.000 0.966 71 Q CA 2.140 57.948 55.803 0.008 0.000 0.845 71 Q CB -0.322 28.487 28.738 0.118 0.000 0.907 71 Q HN 0.442 nan 8.270 nan 0.000 0.439 72 D N -1.299 119.052 120.400 -0.081 0.000 2.183 72 D HA -0.132 4.508 4.640 -0.000 0.000 0.203 72 D C 1.230 177.426 176.300 -0.173 0.000 0.969 72 D CA 0.938 54.876 54.000 -0.104 0.000 0.842 72 D CB -0.226 40.558 40.800 -0.027 0.000 0.957 72 D HN 0.353 nan 8.370 nan 0.000 0.484 73 Y N 1.355 121.464 120.300 -0.319 0.000 2.133 73 Y HA -0.112 4.438 4.550 -0.000 0.000 0.287 73 Y C 1.748 177.317 175.900 -0.552 0.000 1.134 73 Y CA 1.316 59.190 58.100 -0.376 0.000 1.133 73 Y CB -0.465 37.766 38.460 -0.382 0.000 0.987 73 Y HN -0.080 nan 8.280 nan 0.000 0.502 74 L N 0.406 121.026 121.223 -1.004 0.000 2.046 74 L HA -0.241 4.099 4.340 -0.000 0.000 0.208 74 L C 2.646 178.390 176.870 -1.877 0.000 1.077 74 L CA 1.625 55.627 54.840 -1.397 0.000 0.747 74 L CB -0.627 40.762 42.059 -1.117 0.000 0.896 74 L HN 0.202 nan 8.230 nan 0.000 0.432 75 K N 0.068 119.559 120.400 -1.515 0.000 2.034 75 K HA -0.231 4.089 4.320 -0.000 0.000 0.214 75 K C 2.252 178.578 176.600 -0.458 0.000 1.051 75 K CA 1.664 57.434 56.287 -0.863 0.000 0.931 75 K CB -0.160 32.149 32.500 -0.318 0.000 0.715 75 K HN 0.319 nan 8.250 nan 0.000 0.446 76 R N 0.519 120.769 120.500 -0.416 0.000 2.091 76 R HA -0.114 4.226 4.340 -0.000 0.000 0.238 76 R C 2.449 178.573 176.300 -0.293 0.000 1.136 76 R CA 1.210 57.151 56.100 -0.265 0.000 0.959 76 R CB -0.408 29.769 30.300 -0.206 0.000 0.856 76 R HN 0.230 nan 8.270 nan 0.000 0.437 77 L N -0.701 120.216 121.223 -0.510 0.000 2.056 77 L HA -0.166 4.173 4.340 -0.000 0.000 0.207 77 L C 2.413 179.183 176.870 -0.168 0.000 1.078 77 L CA 0.983 55.581 54.840 -0.403 0.000 0.749 77 L CB -0.580 41.124 42.059 -0.592 0.000 0.901 77 L HN 0.303 nan 8.230 nan 0.000 0.433 78 W N 0.913 122.124 121.300 -0.148 0.000 2.321 78 W HA -0.172 4.488 4.660 -0.000 0.000 0.306 78 W C 2.714 179.197 176.519 -0.060 0.000 1.217 78 W CA 0.840 58.130 57.345 -0.092 0.000 1.257 78 W CB -1.112 28.299 29.460 -0.081 0.000 1.145 78 W HN 0.184 nan 8.180 nan 0.000 0.509 79 R N -0.090 120.496 120.500 0.143 0.000 2.092 79 R HA -0.120 4.220 4.340 -0.000 0.000 0.231 79 R C 1.926 178.258 176.300 0.055 0.000 1.119 79 R CA 1.125 57.275 56.100 0.083 0.000 0.970 79 R CB -0.338 29.989 30.300 0.045 0.000 0.864 79 R HN 0.035 nan 8.270 nan 0.000 0.440 80 E N 0.930 121.143 120.200 0.021 0.000 2.150 80 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 80 E C 1.961 178.598 176.600 0.061 0.000 0.985 80 E CA 0.985 57.398 56.400 0.023 0.000 0.814 80 E CB 0.026 29.712 29.700 -0.025 0.000 0.752 80 E HN 0.440 nan 8.360 nan 0.000 0.466 81 Q N 0.500 120.345 119.800 0.075 0.000 2.096 81 Q HA -0.195 4.145 4.340 -0.000 0.000 0.204 81 Q C 2.226 178.314 176.000 0.146 0.000 0.982 81 Q CA 1.554 57.422 55.803 0.107 0.000 0.850 81 Q CB -0.199 28.601 28.738 0.104 0.000 0.901 81 Q HN 0.135 nan 8.270 nan 0.000 0.422 82 K N 1.009 121.482 120.400 0.121 0.000 2.026 82 K HA -0.197 4.123 4.320 -0.000 0.000 0.208 82 K C 2.184 178.868 176.600 0.140 0.000 1.048 82 K CA 1.272 57.639 56.287 0.133 0.000 0.929 82 K CB -0.040 32.513 32.500 0.088 0.000 0.713 82 K HN -0.004 nan 8.250 nan 0.000 0.439 83 R N -0.100 120.454 120.500 0.090 0.000 2.073 83 R HA -0.052 4.288 4.340 -0.000 0.000 0.229 83 R C 2.234 178.565 176.300 0.052 0.000 1.120 83 R CA 1.194 57.322 56.100 0.045 0.000 0.967 83 R CB -0.293 30.027 30.300 0.034 0.000 0.862 83 R HN 0.303 nan 8.270 nan 0.000 0.436 84 A N 1.173 124.074 122.820 0.136 0.000 1.917 84 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 84 A C 1.991 179.688 177.584 0.190 0.000 1.182 84 A CA 1.424 53.593 52.037 0.220 0.000 0.633 84 A CB -1.201 17.915 19.000 0.193 0.000 0.819 84 A HN 0.745 nan 8.150 nan 0.000 0.448 85 W N 0.736 122.063 121.300 0.044 0.000 2.378 85 W HA -0.156 4.504 4.660 -0.000 0.000 0.313 85 W C 1.860 178.371 176.519 -0.014 0.000 1.197 85 W CA 1.902 59.262 57.345 0.024 0.000 1.304 85 W CB -0.296 29.171 29.460 0.012 0.000 1.148 85 W HN 0.544 nan 8.180 nan 0.000 0.494 86 E N 0.143 120.260 120.200 -0.139 0.000 2.077 86 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 86 E C 2.007 178.388 176.600 -0.364 0.000 0.989 86 E CA 1.540 57.799 56.400 -0.236 0.000 0.800 86 E CB -0.306 29.352 29.700 -0.070 0.000 0.746 86 E HN 0.417 nan 8.360 nan 0.000 0.452 87 E N -0.707 119.240 120.200 -0.422 0.000 2.122 87 E HA -0.081 4.269 4.350 -0.000 0.000 0.190 87 E C 0.659 176.779 176.600 -0.801 0.000 0.977 87 E CA 0.749 56.723 56.400 -0.710 0.000 0.820 87 E CB 0.319 29.365 29.700 -1.090 0.000 0.770 87 E HN 0.311 nan 8.360 nan 0.000 0.462 88 Y N -0.897 119.278 120.300 -0.209 0.000 2.610 88 Y HA 0.306 4.856 4.550 0.000 0.000 0.254 88 Y C 0.816 176.536 175.900 -0.300 0.000 1.110 88 Y CA 0.026 58.013 58.100 -0.189 0.000 1.238 88 Y CB 0.842 39.247 38.460 -0.091 0.000 1.322 88 Y HN -0.002 nan 8.280 nan 0.000 0.547 92 L N 7.121 128.400 121.223 0.093 0.000 2.289 92 L HA 0.680 5.020 4.340 -0.000 0.000 0.285 92 L C -0.954 175.939 176.870 0.037 0.000 1.049 92 L CA -0.402 54.457 54.840 0.031 0.000 0.804 92 L CB 1.170 43.240 42.059 0.019 0.000 1.195 92 L HN 0.453 nan 8.230 nan 0.000 0.428 93 I N 6.066 126.650 120.570 0.023 0.000 2.418 93 I HA 0.381 4.551 4.170 -0.000 0.000 0.287 93 I C -2.254 173.870 176.117 0.012 0.000 1.008 93 I CA -2.247 59.080 61.300 0.046 0.000 1.104 93 I CB 1.771 39.825 38.000 0.091 0.000 1.264 93 I HN 0.439 nan 8.210 nan 0.000 0.438 94 P HA 0.159 nan 4.420 nan 0.000 0.267 94 P C -0.060 177.244 177.300 0.006 0.000 1.205 94 P CA 0.107 63.171 63.100 -0.060 0.000 0.765 94 P CB 0.800 32.470 31.700 -0.049 0.000 0.828 95 G N 0.964 109.770 108.800 0.010 0.000 2.866 95 G HA2 0.659 4.619 3.960 -0.000 0.000 0.289 95 G HA3 0.659 4.619 3.960 -0.000 0.000 0.289 95 G C -1.740 173.258 174.900 0.163 0.000 1.396 95 G CA -0.673 44.474 45.100 0.077 0.000 0.848 95 G HN 0.524 nan 8.290 nan 0.000 0.515 96 V N -1.037 118.952 119.914 0.126 0.000 3.147 96 V HA 0.681 4.801 4.120 -0.000 0.000 0.299 96 V C -1.619 174.483 176.094 0.014 0.000 1.302 96 V CA -0.769 61.615 62.300 0.139 0.000 1.015 96 V CB 2.184 34.178 31.823 0.285 0.000 1.086 96 V HN 0.910 nan 8.190 nan 0.000 0.437 97 E N 4.771 124.953 120.200 -0.029 0.000 2.073 97 E HA 0.472 4.822 4.350 -0.000 0.000 0.269 97 E C -0.849 175.758 176.600 0.012 0.000 0.917 97 E CA -0.584 55.790 56.400 -0.044 0.000 0.757 97 E CB 1.096 30.747 29.700 -0.082 0.000 1.111 97 E HN 0.658 nan 8.360 nan 0.000 0.410 98 I N 4.550 125.124 120.570 0.008 0.000 2.406 98 I HA 0.056 4.226 4.170 -0.000 0.000 0.293 98 I C -0.218 175.927 176.117 0.046 0.000 1.101 98 I CA 0.398 61.700 61.300 0.003 0.000 1.334 98 I CB 0.771 38.767 38.000 -0.008 0.000 1.421 98 I HN 0.419 nan 8.210 nan 0.000 0.513 99 T N 5.324 119.874 114.554 -0.006 0.000 2.842 99 T HA 0.196 4.546 4.350 -0.000 0.000 0.308 99 T C -0.015 174.649 174.700 -0.061 0.000 1.041 99 T CA -0.599 61.415 62.100 -0.143 0.000 0.964 99 T CB 0.330 69.110 68.868 -0.147 0.000 0.972 99 T HN 0.382 nan 8.240 nan 0.000 0.460 100 N N 3.183 121.872 118.700 -0.019 0.000 2.609 100 N HA 0.185 4.925 4.740 -0.000 0.000 0.234 100 N C 0.039 175.489 175.510 -0.101 0.000 1.001 100 N CA -0.469 52.466 53.050 -0.192 0.000 0.926 100 N CB 0.654 38.736 38.487 -0.675 0.000 1.130 100 N HN 0.273 nan 8.380 nan 0.000 0.510 101 N N 1.217 119.899 118.700 -0.030 0.000 2.398 101 N HA 0.042 4.782 4.740 -0.000 0.000 0.188 101 N C 0.837 176.275 175.510 -0.120 0.000 1.122 101 N CA 0.320 53.363 53.050 -0.012 0.000 0.866 101 N CB 0.541 39.052 38.487 0.040 0.000 0.970 101 N HN 0.453 nan 8.380 nan 0.000 0.462 102 T N -0.089 114.372 114.554 -0.154 0.000 2.901 102 T HA 0.022 4.372 4.350 -0.000 0.000 0.252 102 T C 0.617 175.201 174.700 -0.192 0.000 1.035 102 T CA 0.828 62.837 62.100 -0.152 0.000 1.142 102 T CB 0.152 68.946 68.868 -0.123 0.000 0.869 102 T HN 0.105 nan 8.240 nan 0.000 0.442 103 D N 0.626 120.858 120.400 -0.281 0.000 2.395 103 D HA 0.290 4.930 4.640 -0.000 0.000 0.213 103 D C 0.255 176.415 176.300 -0.233 0.000 1.110 103 D CA -0.067 53.769 54.000 -0.274 0.000 0.835 103 D CB 0.008 40.640 40.800 -0.281 0.000 0.965 103 D HN 0.241 nan 8.370 nan 0.000 0.505 104 L N 1.038 122.098 121.223 -0.272 0.000 3.632 104 L HA -0.272 4.068 4.340 -0.000 0.000 0.510 104 L C -1.301 175.758 176.870 0.316 0.000 1.299 104 L CA 0.331 55.066 54.840 -0.175 0.000 0.829 104 L CB -2.085 39.654 42.059 -0.534 0.000 1.559 104 L HN 0.216 nan 8.230 nan 0.000 0.857 105 Y N -2.214 118.327 120.300 0.401 0.000 2.406 105 Y HA 0.733 5.282 4.550 -0.000 0.000 0.340 105 Y C 0.105 176.339 175.900 0.557 0.000 0.975 105 Y CA -1.096 57.265 58.100 0.434 0.000 1.056 105 Y CB 0.924 39.569 38.460 0.309 0.000 1.210 105 Y HN 0.096 nan 8.280 nan 0.000 0.448 106 H N 4.457 123.776 119.070 0.415 0.000 2.505 106 H HA 0.669 5.225 4.556 -0.000 0.000 0.338 106 H C -1.081 174.332 175.328 0.142 0.000 1.057 106 H CA -0.972 55.236 56.048 0.268 0.000 1.202 106 H CB 2.205 32.108 29.762 0.236 0.000 1.466 106 H HN 0.621 nan 8.280 nan 0.000 0.499 107 I N 3.791 124.490 120.570 0.214 0.000 2.447 107 I HA 0.174 4.344 4.170 -0.000 0.000 0.287 107 I C -0.491 175.633 176.117 0.013 0.000 1.023 107 I CA -0.888 60.467 61.300 0.091 0.000 1.083 107 I CB 2.163 40.235 38.000 0.121 0.000 1.245 107 I HN 0.266 nan 8.210 nan 0.000 0.434 108 V N 5.623 125.505 119.914 -0.054 0.000 2.407 108 V HA 0.648 4.768 4.120 -0.000 0.000 0.278 108 V C 0.299 176.359 176.094 -0.056 0.000 1.037 108 V CA -0.361 61.879 62.300 -0.100 0.000 0.900 108 V CB 1.449 33.153 31.823 -0.197 0.000 0.983 108 V HN 0.812 nan 8.190 nan 0.000 0.459 109 A N 5.262 128.062 122.820 -0.033 0.000 2.318 109 A HA 0.831 5.151 4.320 -0.000 0.000 0.317 109 A C -0.862 176.722 177.584 0.001 0.000 1.159 109 A CA -0.505 51.519 52.037 -0.021 0.000 0.799 109 A CB 1.500 20.498 19.000 -0.004 0.000 1.194 109 A HN 0.616 nan 8.150 nan 0.000 0.479 110 V N 2.555 122.457 119.914 -0.021 0.000 2.417 110 V HA 0.481 4.601 4.120 -0.000 0.000 0.291 110 V C -0.117 175.983 176.094 0.009 0.000 1.024 110 V CA 0.087 62.388 62.300 0.002 0.000 0.861 110 V CB 1.164 32.956 31.823 -0.051 0.000 0.985 110 V HN 1.097 nan 8.190 nan 0.000 0.436 111 D N 2.883 123.309 120.400 0.044 0.000 2.760 111 D HA -0.161 4.479 4.640 -0.000 0.000 0.244 111 D C -0.625 175.717 176.300 0.070 0.000 1.096 111 D CA 0.842 54.874 54.000 0.053 0.000 0.716 111 D CB -0.526 40.289 40.800 0.026 0.000 1.075 111 D HN 0.413 nan 8.370 nan 0.000 0.434 112 V N 1.045 121.023 119.914 0.107 0.000 2.567 112 V HA 0.493 4.613 4.120 -0.000 0.000 0.289 112 V C 1.157 177.385 176.094 0.223 0.000 1.049 112 V CA 0.264 62.658 62.300 0.157 0.000 0.969 112 V CB 1.692 33.645 31.823 0.217 0.000 0.995 112 V HN 0.278 nan 8.190 nan 0.000 0.471 113 K N 3.236 123.775 120.400 0.231 0.000 2.425 113 K HA 0.413 4.733 4.320 -0.000 0.000 0.201 113 K C -0.223 176.587 176.600 0.350 0.000 1.128 113 K CA 0.222 56.676 56.287 0.279 0.000 1.000 113 K CB 0.687 33.294 32.500 0.178 0.000 0.961 113 K HN 0.769 nan 8.250 nan 0.000 0.555 114 E N -0.481 119.907 120.200 0.314 0.000 2.356 114 E HA 0.174 4.524 4.350 -0.000 0.000 0.275 114 E C -1.594 175.027 176.600 0.035 0.000 0.904 114 E CA -1.072 55.482 56.400 0.257 0.000 0.757 114 E CB 1.709 31.493 29.700 0.139 0.000 1.232 114 E HN -0.006 nan 8.360 nan 0.000 0.442 115 Y N 1.921 121.994 120.300 -0.379 0.000 2.717 115 Y HA 0.134 4.683 4.550 -0.000 0.000 0.330 115 Y C -0.775 174.912 175.900 -0.355 0.000 1.217 115 Y CA 0.379 57.990 58.100 -0.815 0.000 1.506 115 Y CB 0.445 38.517 38.460 -0.647 0.000 1.268 115 Y HN 0.180 nan 8.280 nan 0.000 0.561 116 V N 6.439 125.891 119.914 -0.769 0.000 2.540 116 V HA 0.126 4.245 4.120 -0.000 0.000 0.302 116 V C -0.643 175.059 176.094 -0.654 0.000 1.035 116 V CA -1.197 60.828 62.300 -0.457 0.000 0.873 116 V CB 1.684 33.343 31.823 -0.272 0.000 0.992 116 V HN 0.740 nan 8.190 nan 0.000 0.428 117 D N 6.474 126.717 120.400 -0.261 0.000 2.363 117 D HA 0.161 4.801 4.640 -0.000 0.000 0.263 117 D C -1.629 174.614 176.300 -0.095 0.000 1.258 117 D CA -1.577 52.372 54.000 -0.086 0.000 0.907 117 D CB 1.749 42.592 40.800 0.072 0.000 1.107 117 D HN 0.223 nan 8.370 nan 0.000 0.495 118 P HA -0.034 nan 4.420 nan 0.000 0.226 118 P C 0.836 178.180 177.300 0.073 0.000 1.153 118 P CA 0.539 63.636 63.100 -0.005 0.000 0.777 118 P CB 0.303 31.985 31.700 -0.031 0.000 0.794 119 S N -0.867 114.860 115.700 0.045 0.000 2.515 119 S HA 0.032 4.502 4.470 -0.000 0.000 0.231 119 S C 0.903 175.555 174.600 0.086 0.000 0.987 119 S CA 0.301 58.533 58.200 0.053 0.000 0.936 119 S CB -0.701 62.517 63.200 0.030 0.000 0.766 119 S HN 0.138 nan 8.310 nan 0.000 0.528 120 L N 1.991 123.260 121.223 0.076 0.000 2.473 120 L HA 0.211 4.551 4.340 -0.000 0.000 0.268 120 L C -2.223 174.697 176.870 0.082 0.000 1.215 120 L CA -2.111 52.761 54.840 0.053 0.000 0.823 120 L CB -0.348 41.715 42.059 0.008 0.000 1.099 120 L HN -0.081 nan 8.230 nan 0.000 0.483 121 P HA -0.067 nan 4.420 nan 0.000 0.267 121 P C 0.868 178.080 177.300 -0.147 0.000 1.201 121 P CA -0.119 62.972 63.100 -0.015 0.000 0.775 121 P CB 0.495 32.197 31.700 0.003 0.000 0.854 122 V N 2.064 121.790 119.914 -0.314 0.000 2.252 122 V HA -0.281 3.839 4.120 -0.000 0.000 0.249 122 V C 2.364 178.269 176.094 -0.315 0.000 1.056 122 V CA 2.379 64.387 62.300 -0.487 0.000 1.022 122 V CB -1.092 30.336 31.823 -0.657 0.000 0.641 122 V HN 0.541 nan 8.190 nan 0.000 0.445 123 E N -1.030 119.072 120.200 -0.163 0.000 2.077 123 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 123 E C 2.171 178.694 176.600 -0.129 0.000 0.989 123 E CA 1.206 57.528 56.400 -0.131 0.000 0.800 123 E CB -0.322 29.369 29.700 -0.016 0.000 0.746 123 E HN 0.804 nan 8.360 nan 0.000 0.452 124 E N -0.217 119.927 120.200 -0.093 0.000 2.077 124 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 124 E C 2.278 178.818 176.600 -0.101 0.000 0.989 124 E CA 1.208 57.562 56.400 -0.077 0.000 0.800 124 E CB -0.278 29.394 29.700 -0.046 0.000 0.746 124 E HN 0.388 nan 8.360 nan 0.000 0.452 125 I N 0.678 121.173 120.570 -0.125 0.000 2.127 125 I HA -0.287 3.883 4.170 -0.000 0.000 0.241 125 I C 2.427 178.447 176.117 -0.161 0.000 1.075 125 I CA 0.985 62.206 61.300 -0.132 0.000 1.334 125 I CB -0.305 37.616 38.000 -0.132 0.000 1.040 125 I HN -0.005 nan 8.210 nan 0.000 0.405 126 V N 0.617 120.394 119.914 -0.229 0.000 2.343 126 V HA -0.272 3.848 4.120 -0.000 0.000 0.247 126 V C 2.519 178.497 176.094 -0.194 0.000 1.051 126 V CA 2.118 64.255 62.300 -0.271 0.000 1.036 126 V CB -0.677 30.873 31.823 -0.455 0.000 0.654 126 V HN 0.430 nan 8.190 nan 0.000 0.451 127 E N 0.753 120.857 120.200 -0.160 0.000 2.110 127 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 127 E C 2.037 178.582 176.600 -0.092 0.000 0.988 127 E CA 1.523 57.854 56.400 -0.116 0.000 0.804 127 E CB -0.253 29.393 29.700 -0.090 0.000 0.745 127 E HN 0.472 nan 8.360 nan 0.000 0.458 128 K N -0.343 120.003 120.400 -0.089 0.000 2.057 128 K HA 0.008 4.327 4.320 -0.000 0.000 0.206 128 K C 2.096 178.655 176.600 -0.068 0.000 1.050 128 K CA 1.165 57.410 56.287 -0.070 0.000 0.935 128 K CB -0.199 32.259 32.500 -0.070 0.000 0.715 128 K HN 0.160 nan 8.250 nan 0.000 0.439 129 L N 0.139 121.309 121.223 -0.088 0.000 2.056 129 L HA -0.177 4.163 4.340 -0.000 0.000 0.207 129 L C 2.069 178.898 176.870 -0.068 0.000 1.078 129 L CA 1.092 55.887 54.840 -0.075 0.000 0.749 129 L CB -0.257 41.747 42.059 -0.093 0.000 0.901 129 L HN 0.006 nan 8.230 nan 0.000 0.433 130 K N 0.452 120.799 120.400 -0.088 0.000 2.103 130 K HA -0.185 4.135 4.320 -0.000 0.000 0.207 130 K C 1.940 178.506 176.600 -0.057 0.000 1.048 130 K CA 1.258 57.497 56.287 -0.080 0.000 0.930 130 K CB -0.150 32.293 32.500 -0.095 0.000 0.716 130 K HN 0.266 nan 8.250 nan 0.000 0.444 131 E N 0.115 120.284 120.200 -0.051 0.000 2.204 131 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 131 E C 1.445 178.031 176.600 -0.023 0.000 0.990 131 E CA 0.985 57.364 56.400 -0.035 0.000 0.821 131 E CB 0.054 29.735 29.700 -0.031 0.000 0.750 131 E HN 0.388 nan 8.360 nan 0.000 0.477 132 Q N 0.273 120.062 119.800 -0.019 0.000 2.403 132 Q HA 0.008 4.348 4.340 -0.000 0.000 0.203 132 Q C -0.036 175.960 176.000 -0.007 0.000 0.932 132 Q CA -0.111 55.691 55.803 -0.001 0.000 0.945 132 Q CB 0.136 28.885 28.738 0.018 0.000 1.045 132 Q HN 0.134 nan 8.270 nan 0.000 0.511 133 N N 0.272 118.957 118.700 -0.024 0.000 2.727 133 N HA -0.192 4.548 4.740 -0.000 0.000 0.251 133 N C -1.468 174.025 175.510 -0.028 0.000 1.040 133 N CA 0.733 53.765 53.050 -0.031 0.000 0.712 133 N CB -0.912 37.559 38.487 -0.027 0.000 0.912 133 N HN 0.391 nan 8.380 nan 0.000 0.545 134 A N 0.213 123.012 122.820 -0.035 0.000 2.306 134 A HA 0.706 5.026 4.320 -0.000 0.000 0.330 134 A C -0.080 177.464 177.584 -0.068 0.000 1.146 134 A CA -0.703 51.312 52.037 -0.037 0.000 0.827 134 A CB 0.983 19.971 19.000 -0.021 0.000 1.178 134 A HN 0.494 nan 8.150 nan 0.000 0.490 135 L N 2.204 123.378 121.223 -0.082 0.000 2.305 135 L HA 0.586 4.926 4.340 -0.000 0.000 0.281 135 L C -0.762 176.039 176.870 -0.115 0.000 1.085 135 L CA 0.148 54.915 54.840 -0.121 0.000 0.813 135 L CB 1.298 43.249 42.059 -0.180 0.000 1.157 135 L HN 0.362 nan 8.230 nan 0.000 0.436 136 V N 7.065 126.913 119.914 -0.110 0.000 2.378 136 V HA 0.480 4.600 4.120 -0.000 0.000 0.288 136 V C 0.031 176.114 176.094 -0.019 0.000 1.016 136 V CA -0.411 61.844 62.300 -0.075 0.000 0.840 136 V CB 1.221 32.967 31.823 -0.129 0.000 0.994 136 V HN 0.630 nan 8.190 nan 0.000 0.431 137 I N 3.306 123.861 120.570 -0.025 0.000 2.474 137 I HA 0.672 4.842 4.170 -0.000 0.000 0.294 137 I C 0.519 176.492 176.117 -0.240 0.000 1.005 137 I CA -0.733 60.510 61.300 -0.096 0.000 1.113 137 I CB 2.066 40.025 38.000 -0.068 0.000 1.289 137 I HN 0.661 nan 8.210 nan 0.000 0.436 138 A N 5.530 127.945 122.820 -0.675 0.000 2.415 138 A HA 0.679 4.999 4.320 -0.000 0.000 0.309 138 A C 0.350 177.819 177.584 -0.191 0.000 1.356 138 A CA -0.388 51.045 52.037 -1.006 0.000 0.998 138 A CB -0.176 17.527 19.000 -2.163 0.000 1.145 138 A HN 0.773 nan 8.150 nan 0.000 0.545 139 A N 2.695 125.505 122.820 -0.016 0.000 2.440 139 A HA 0.445 4.765 4.320 -0.000 0.000 0.251 139 A C 0.071 177.903 177.584 0.414 0.000 1.089 139 A CA -0.100 52.063 52.037 0.211 0.000 0.779 139 A CB -0.193 18.890 19.000 0.138 0.000 1.022 139 A HN 0.974 nan 8.150 nan 0.000 0.492 140 H N 3.200 122.425 119.070 0.259 0.000 2.473 140 H HA 0.470 5.026 4.556 -0.000 0.000 0.327 140 H C -2.305 172.708 175.328 -0.525 0.000 1.105 140 H CA -1.572 54.278 56.048 -0.329 0.000 1.280 140 H CB 1.143 30.365 29.762 -0.900 0.000 1.450 140 H HN 0.432 nan 8.280 nan 0.000 0.492 141 P HA -0.027 nan 4.420 nan 0.000 0.268 141 P C -0.554 176.511 177.300 -0.390 0.000 1.204 141 P CA -0.068 62.491 63.100 -0.903 0.000 0.768 141 P CB 0.672 31.380 31.700 -1.653 0.000 0.842 142 D N 2.944 123.260 120.400 -0.140 0.000 2.382 142 D HA -0.042 4.598 4.640 -0.000 0.000 0.240 142 D C 0.948 177.271 176.300 0.038 0.000 1.146 142 D CA -0.416 53.608 54.000 0.041 0.000 0.897 142 D CB 1.256 42.075 40.800 0.032 0.000 1.197 142 D HN 0.340 nan 8.370 nan 0.000 0.432 143 R N 0.785 121.367 120.500 0.136 0.000 2.200 143 R HA -0.103 4.236 4.340 -0.000 0.000 0.234 143 R C 0.497 176.838 176.300 0.068 0.000 1.127 143 R CA 0.956 57.125 56.100 0.116 0.000 0.989 143 R CB 0.178 30.562 30.300 0.140 0.000 0.869 143 R HN 0.452 nan 8.270 nan 0.000 0.459 154 Y N 2.164 122.704 120.300 0.400 0.000 2.181 154 Y HA -0.212 4.338 4.550 -0.000 0.000 0.288 154 Y C 1.665 177.820 175.900 0.426 0.000 1.146 154 Y CA 2.396 60.719 58.100 0.370 0.000 1.164 154 Y CB 0.036 38.741 38.460 0.409 0.000 0.982 154 Y HN 0.463 nan 8.280 nan 0.000 0.515 155 L N -1.874 119.554 121.223 0.341 0.000 2.056 155 L HA -0.224 4.116 4.340 -0.000 0.000 0.207 155 L C 2.046 178.974 176.870 0.096 0.000 1.078 155 L CA 1.532 56.456 54.840 0.140 0.000 0.749 155 L CB -0.845 41.069 42.059 -0.241 0.000 0.901 155 L HN 0.306 nan 8.230 nan 0.000 0.433 156 W N -0.349 121.121 121.300 0.284 0.000 2.678 156 W HA 0.063 4.723 4.660 -0.000 0.000 0.256 156 W C 2.412 178.991 176.519 0.101 0.000 1.280 156 W CA 0.557 58.009 57.345 0.179 0.000 1.345 156 W CB -0.199 29.292 29.460 0.052 0.000 1.118 156 W HN 0.025 nan 8.180 nan 0.000 0.629 157 A N -0.390 122.585 122.820 0.257 0.000 2.208 157 A HA 0.094 4.414 4.320 -0.000 0.000 0.209 157 A C 0.730 178.322 177.584 0.013 0.000 1.161 157 A CA 0.580 52.697 52.037 0.132 0.000 0.782 157 A CB -0.347 18.737 19.000 0.140 0.000 0.816 157 A HN 0.159 nan 8.150 nan 0.000 0.477 161 R N 0.578 120.991 120.500 -0.146 0.000 2.103 161 R HA -0.057 4.282 4.340 -0.000 0.000 0.242 161 R C 0.426 176.588 176.300 -0.230 0.000 1.142 161 R CA 1.594 57.507 56.100 -0.312 0.000 0.960 161 R CB -0.210 29.704 30.300 -0.644 0.000 0.858 161 R HN 0.064 nan 8.270 nan 0.000 0.439 162 F N 1.038 121.105 119.950 0.194 0.000 2.713 162 F HA 0.278 4.805 4.527 -0.000 0.000 0.294 162 F C 1.559 177.578 175.800 0.366 0.000 1.152 162 F CA -0.304 57.872 58.000 0.294 0.000 1.385 162 F CB 0.114 39.424 39.000 0.516 0.000 0.981 162 F HN 0.034 nan 8.300 nan 0.000 0.514 163 K N 0.393 120.960 120.400 0.279 0.000 2.062 163 K HA -0.116 4.204 4.320 -0.000 0.000 0.205 163 K C 0.908 177.519 176.600 0.018 0.000 1.051 163 K CA 1.519 57.822 56.287 0.027 0.000 0.941 163 K CB 0.112 32.583 32.500 -0.048 0.000 0.719 163 K HN 0.044 nan 8.250 nan 0.000 0.440 164 D N -0.193 120.230 120.400 0.038 0.000 2.340 164 D HA -0.012 4.628 4.640 -0.000 0.000 0.220 164 D C 1.119 177.398 176.300 -0.035 0.000 1.039 164 D CA 0.551 54.549 54.000 -0.004 0.000 0.866 164 D CB 0.490 41.282 40.800 -0.012 0.000 0.913 164 D HN 0.218 nan 8.370 nan 0.000 0.523 165 T N -0.074 114.469 114.554 -0.019 0.000 2.852 165 T HA 0.045 4.395 4.350 -0.000 0.000 0.256 165 T C 0.628 175.007 174.700 -0.535 0.000 1.038 165 T CA 0.497 62.426 62.100 -0.286 0.000 1.141 165 T CB 0.046 68.716 68.868 -0.330 0.000 0.869 165 T HN -0.024 nan 8.240 nan 0.000 0.439 166 F N 1.884 121.715 119.950 -0.199 0.000 2.397 166 F HA 0.334 4.861 4.527 -0.000 0.000 0.331 166 F C 1.267 176.938 175.800 -0.215 0.000 1.090 166 F CA -1.177 56.614 58.000 -0.348 0.000 1.065 166 F CB 0.777 39.306 39.000 -0.786 0.000 1.184 166 F HN -0.068 nan 8.300 nan 0.000 0.499 167 D N 1.304 121.679 120.400 -0.042 0.000 2.144 167 D HA 0.086 4.726 4.640 -0.000 0.000 0.200 167 D C 0.478 176.780 176.300 0.002 0.000 0.978 167 D CA 1.143 55.117 54.000 -0.043 0.000 0.833 167 D CB 0.215 40.964 40.800 -0.086 0.000 0.961 167 D HN 0.465 nan 8.370 nan 0.000 0.470 168 A N -0.765 122.054 122.820 -0.000 0.000 2.601 168 A HA 0.512 4.832 4.320 -0.000 0.000 0.291 168 A C -2.027 175.565 177.584 0.013 0.000 1.075 168 A CA -0.799 51.300 52.037 0.103 0.000 0.671 168 A CB 0.717 19.764 19.000 0.078 0.000 1.277 168 A HN 0.037 nan 8.150 nan 0.000 0.417 169 W N 0.626 122.013 121.300 0.145 0.000 2.632 169 W HA 0.566 5.226 4.660 0.000 0.000 0.328 169 W C 0.096 176.819 176.519 0.340 0.000 1.044 169 W CA -0.270 57.172 57.345 0.161 0.000 1.225 169 W CB 1.362 30.936 29.460 0.189 0.000 1.396 169 W HN 0.696 nan 8.180 nan 0.000 0.499 170 E N 2.804 123.379 120.200 0.626 0.000 2.292 170 E HA -0.002 4.348 4.350 -0.000 0.000 0.265 170 E C 0.890 177.871 176.600 0.636 0.000 1.093 170 E CA 0.073 56.826 56.400 0.588 0.000 0.922 170 E CB 0.606 30.636 29.700 0.550 0.000 1.001 170 E HN 0.539 nan 8.360 nan 0.000 0.444 171 I N 2.709 123.555 120.570 0.461 0.000 3.226 171 I HA 0.053 4.223 4.170 -0.000 0.000 0.277 171 I C 0.179 176.299 176.117 0.005 0.000 1.243 171 I CA 0.420 61.870 61.300 0.250 0.000 1.459 171 I CB 0.344 38.392 38.000 0.079 0.000 1.093 171 I HN 0.433 nan 8.210 nan 0.000 0.453 172 A N 0.524 123.388 122.820 0.074 0.000 2.604 172 A HA 0.592 4.911 4.320 -0.000 0.000 0.295 172 A C -1.308 176.381 177.584 0.175 0.000 1.067 172 A CA -0.634 51.276 52.037 -0.213 0.000 0.683 172 A CB 1.266 19.948 19.000 -0.528 0.000 1.281 172 A HN 0.147 nan 8.150 nan 0.000 0.407 173 N N 0.813 119.602 118.700 0.149 0.000 2.367 173 N HA 0.375 5.115 4.740 -0.000 0.000 0.278 173 N C 0.404 176.035 175.510 0.202 0.000 1.117 173 N CA -0.459 52.766 53.050 0.291 0.000 0.867 173 N CB 1.437 40.234 38.487 0.516 0.000 1.649 173 N HN 0.768 nan 8.380 nan 0.000 0.479 174 R N 1.043 121.636 120.500 0.156 0.000 3.731 174 R HA -0.235 4.105 4.340 -0.000 0.000 0.488 174 R C -0.356 176.043 176.300 0.164 0.000 0.241 174 R CA 1.796 57.955 56.100 0.099 0.000 1.531 174 R CB -1.348 28.964 30.300 0.020 0.000 0.923 174 R HN 0.714 nan 8.270 nan 0.000 0.596 175 D N 2.048 122.522 120.400 0.124 0.000 2.463 175 D HA 0.222 4.862 4.640 -0.000 0.000 0.224 175 D C -0.553 175.876 176.300 0.215 0.000 1.174 175 D CA 0.293 54.361 54.000 0.114 0.000 0.829 175 D CB 0.143 40.959 40.800 0.025 0.000 0.993 175 D HN 0.189 nan 8.370 nan 0.000 0.497 176 D N 0.731 121.190 120.400 0.098 0.000 2.505 176 D HA 0.305 4.945 4.640 -0.000 0.000 0.249 176 D C 0.141 175.968 176.300 -0.788 0.000 1.082 176 D CA -0.428 53.408 54.000 -0.274 0.000 0.839 176 D CB 2.685 43.268 40.800 -0.362 0.000 1.317 176 D HN -0.053 nan 8.370 nan 0.000 0.497 177 L N 1.434 122.205 121.223 -0.753 0.000 2.343 177 L HA 0.439 4.778 4.340 -0.000 0.000 0.275 177 L C -0.602 175.693 176.870 -0.959 0.000 1.056 177 L CA -0.743 53.555 54.840 -0.903 0.000 0.804 177 L CB 0.679 42.381 42.059 -0.595 0.000 1.203 177 L HN 0.224 nan 8.230 nan 0.000 0.440 178 F N 1.150 120.889 119.950 -0.352 0.000 2.430 178 F HA 0.293 4.820 4.527 -0.000 0.000 0.362 178 F C 0.943 176.602 175.800 -0.235 0.000 1.103 178 F CA -0.937 56.835 58.000 -0.379 0.000 1.045 178 F CB 0.741 39.298 39.000 -0.738 0.000 1.276 178 F HN 0.385 nan 8.300 nan 0.000 0.444 179 N N 1.267 119.940 118.700 -0.044 0.000 2.223 179 N HA -0.194 4.546 4.740 -0.000 0.000 0.185 179 N C 2.021 177.507 175.510 -0.040 0.000 1.016 179 N CA 1.706 54.715 53.050 -0.068 0.000 0.863 179 N CB 0.222 38.670 38.487 -0.065 0.000 0.983 179 N HN 0.511 nan 8.380 nan 0.000 0.429 180 S N -0.908 114.793 115.700 0.002 0.000 2.383 180 S HA -0.140 4.329 4.470 -0.000 0.000 0.229 180 S C 2.088 176.642 174.600 -0.076 0.000 1.030 180 S CA 1.444 59.634 58.200 -0.017 0.000 1.002 180 S CB -0.912 62.326 63.200 0.063 0.000 0.829 180 S HN 0.086 nan 8.310 nan 0.000 0.467 181 V N 2.506 122.441 119.914 0.035 0.000 2.255 181 V HA -0.084 4.036 4.120 -0.000 0.000 0.247 181 V C 2.963 179.035 176.094 -0.037 0.000 1.051 181 V CA 2.006 64.319 62.300 0.021 0.000 1.018 181 V CB -1.758 30.221 31.823 0.260 0.000 0.641 181 V HN 0.651 nan 8.190 nan 0.000 0.445 182 G N -0.436 108.337 108.800 -0.044 0.000 2.404 182 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.215 182 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.215 182 G C 1.699 176.562 174.900 -0.062 0.000 1.174 182 G CA 1.071 46.130 45.100 -0.069 0.000 0.780 182 G HN 0.343 nan 8.290 nan 0.000 0.537 183 V N 0.932 120.797 119.914 -0.083 0.000 2.324 183 V HA -0.219 3.901 4.120 -0.000 0.000 0.250 183 V C 2.668 178.704 176.094 -0.098 0.000 1.060 183 V CA 2.244 64.496 62.300 -0.081 0.000 1.042 183 V CB -0.332 31.441 31.823 -0.083 0.000 0.650 183 V HN 0.395 nan 8.190 nan 0.000 0.450 184 K N -0.481 119.810 120.400 -0.182 0.000 2.459 184 K HA 0.009 4.329 4.320 -0.000 0.000 0.193 184 K C 0.520 177.093 176.600 -0.046 0.000 1.030 184 K CA 0.049 56.187 56.287 -0.248 0.000 1.026 184 K CB 0.116 32.178 32.500 -0.729 0.000 0.809 184 K HN 0.297 nan 8.250 nan 0.000 0.504 185 K N -0.308 120.110 120.400 0.030 0.000 3.230 185 K HA -0.183 4.137 4.320 -0.000 0.000 0.285 185 K C -0.556 176.228 176.600 0.307 0.000 1.196 185 K CA 0.793 57.173 56.287 0.155 0.000 0.838 185 K CB -2.426 30.150 32.500 0.127 0.000 1.262 185 K HN 0.149 nan 8.250 nan 0.000 0.492 186 Y N 1.475 121.810 120.300 0.059 0.000 2.457 186 Y HA 0.102 4.652 4.550 -0.000 0.000 0.341 186 Y C 1.551 177.595 175.900 0.240 0.000 1.240 186 Y CA -0.709 57.436 58.100 0.075 0.000 1.437 186 Y CB 0.448 38.814 38.460 -0.158 0.000 1.328 186 Y HN -0.036 nan 8.280 nan 0.000 0.588 187 R N 2.410 123.115 120.500 0.342 0.000 2.570 187 R HA 0.154 4.494 4.340 -0.000 0.000 0.277 187 R C -1.173 175.356 176.300 0.383 0.000 1.039 187 R CA 0.156 56.396 56.100 0.234 0.000 1.065 187 R CB 0.024 30.399 30.300 0.125 0.000 0.964 187 R HN 0.597 nan 8.270 nan 0.000 0.428 188 Y N -1.006 119.448 120.300 0.258 0.000 2.576 188 Y HA 0.729 5.279 4.550 -0.000 0.000 0.346 188 Y C -0.605 175.439 175.900 0.242 0.000 1.018 188 Y CA -1.443 56.823 58.100 0.276 0.000 1.050 188 Y CB 1.175 39.769 38.460 0.225 0.000 1.280 188 Y HN 0.306 nan 8.280 nan 0.000 0.474 189 V N -1.537 118.654 119.914 0.461 0.000 3.181 189 V HA 1.044 5.164 4.120 -0.000 0.000 0.308 189 V C -1.096 175.260 176.094 0.437 0.000 1.214 189 V CA -0.996 61.559 62.300 0.425 0.000 1.053 189 V CB 1.380 33.421 31.823 0.363 0.000 1.069 189 V HN 1.577 nan 8.190 nan 0.000 0.441 190 A N 1.844 124.918 122.820 0.423 0.000 2.398 190 A HA 0.941 5.261 4.320 -0.000 0.000 0.301 190 A C -0.890 176.925 177.584 0.386 0.000 1.041 190 A CA -0.661 51.599 52.037 0.372 0.000 0.711 190 A CB 1.252 20.448 19.000 0.328 0.000 1.240 190 A HN 0.947 nan 8.150 nan 0.000 0.420 191 N N 0.181 119.105 118.700 0.374 0.000 2.647 191 N HA 0.346 5.086 4.740 -0.000 0.000 0.266 191 N C 0.892 176.570 175.510 0.280 0.000 1.373 191 N CA 0.081 53.331 53.050 0.333 0.000 0.807 191 N CB 1.921 40.648 38.487 0.400 0.000 1.513 191 N HN 0.602 nan 8.380 nan 0.000 0.505 192 S N -0.614 115.231 115.700 0.243 0.000 2.395 192 S HA -0.107 4.363 4.470 -0.000 0.000 0.225 192 S C 0.442 175.096 174.600 0.090 0.000 1.027 192 S CA 1.177 59.507 58.200 0.216 0.000 0.965 192 S CB -0.169 63.239 63.200 0.347 0.000 0.812 192 S HN 0.744 nan 8.310 nan 0.000 0.482 193 D N 0.153 120.508 120.400 -0.076 0.000 2.705 193 D HA -0.207 4.433 4.640 -0.000 0.000 0.240 193 D C -0.587 175.808 176.300 0.158 0.000 1.137 193 D CA 0.227 54.015 54.000 -0.353 0.000 0.677 193 D CB -2.191 38.411 40.800 -0.331 0.000 1.049 193 D HN 0.480 nan 8.370 nan 0.000 0.427 194 F N 0.665 120.673 119.950 0.097 0.000 2.538 194 F HA 0.345 4.872 4.527 -0.000 0.000 0.371 194 F C 1.231 177.145 175.800 0.191 0.000 1.087 194 F CA 0.609 58.758 58.000 0.248 0.000 1.250 194 F CB 0.622 39.774 39.000 0.254 0.000 1.110 194 F HN 0.203 nan 8.300 nan 0.000 0.570 195 H N 1.374 120.348 119.070 -0.160 0.000 2.916 195 H HA 0.282 4.838 4.556 -0.000 0.000 0.229 195 H C -0.500 174.358 175.328 -0.783 0.000 0.917 195 H CA -0.039 55.879 56.048 -0.217 0.000 1.048 195 H CB 0.365 30.118 29.762 -0.015 0.000 1.417 195 H HN 0.426 nan 8.280 nan 0.000 0.445 196 E N 0.786 120.107 120.200 -1.466 0.000 2.277 196 E HA 0.117 4.467 4.350 -0.000 0.000 0.266 196 E C 0.700 176.255 176.600 -1.742 0.000 0.901 196 E CA -0.485 54.890 56.400 -1.708 0.000 0.782 196 E CB 2.937 31.122 29.700 -2.526 0.000 1.228 196 E HN 0.078 nan 8.360 nan 0.000 0.424 197 L N 1.404 122.089 121.223 -0.898 0.000 2.010 197 L HA -0.239 4.101 4.340 -0.000 0.000 0.219 197 L C 2.160 178.905 176.870 -0.209 0.000 1.077 197 L CA 2.347 57.046 54.840 -0.235 0.000 0.773 197 L CB -0.251 41.818 42.059 0.017 0.000 0.892 197 L HN 0.731 nan 8.230 nan 0.000 0.436 198 W N -1.190 120.034 121.300 -0.127 0.000 2.468 198 W HA -0.141 4.519 4.660 -0.000 0.000 0.262 198 W C 1.890 178.465 176.519 0.093 0.000 1.241 198 W CA 0.846 58.209 57.345 0.031 0.000 1.232 198 W CB -1.499 27.985 29.460 0.040 0.000 1.124 198 W HN 0.229 nan 8.180 nan 0.000 0.597 199 H N 0.048 118.921 119.070 -0.327 0.000 2.560 199 H HA -0.069 4.487 4.556 -0.000 0.000 0.283 199 H C 2.170 177.539 175.328 0.068 0.000 1.028 199 H CA 0.614 56.587 56.048 -0.125 0.000 1.221 199 H CB 0.145 29.709 29.762 -0.331 0.000 1.363 199 H HN 0.212 nan 8.280 nan 0.000 0.594 200 V N 0.525 120.472 119.914 0.056 0.000 2.667 200 V HA -0.195 3.925 4.120 -0.000 0.000 0.252 200 V C 0.037 175.820 176.094 -0.518 0.000 1.065 200 V CA 1.031 63.097 62.300 -0.391 0.000 1.083 200 V CB -0.329 30.929 31.823 -0.941 0.000 0.692 200 V HN 0.255 nan 8.190 nan 0.000 0.468 201 Y N 1.859 122.121 120.300 -0.063 0.000 2.539 201 Y HA 0.527 5.077 4.550 -0.000 0.000 0.352 201 Y C 0.532 176.417 175.900 -0.026 0.000 1.004 201 Y CA 0.355 58.420 58.100 -0.058 0.000 1.278 201 Y CB 0.364 38.805 38.460 -0.033 0.000 1.136 201 Y HN 0.301 nan 8.280 nan 0.000 0.528 202 S N 1.412 117.141 115.700 0.048 0.000 2.615 202 S HA 0.426 4.895 4.470 -0.000 0.000 0.268 202 S C -1.413 173.157 174.600 -0.049 0.000 1.146 202 S CA -1.438 56.768 58.200 0.009 0.000 0.818 202 S CB 0.327 63.602 63.200 0.124 0.000 1.111 202 S HN 0.513 nan 8.310 nan 0.000 0.465 203 W N 2.275 123.619 121.300 0.073 0.000 2.295 203 W HA 0.362 5.021 4.660 -0.000 0.000 0.335 203 W C 0.951 177.563 176.519 0.156 0.000 1.351 203 W CA 0.158 57.556 57.345 0.088 0.000 1.273 203 W CB 0.506 29.990 29.460 0.041 0.000 1.214 203 W HN 0.496 nan 8.180 nan 0.000 0.563 204 K N 1.815 122.514 120.400 0.500 0.000 2.372 204 K HA 0.551 4.871 4.320 -0.000 0.000 0.251 204 K C -0.775 176.063 176.600 0.396 0.000 1.055 204 K CA -1.067 55.448 56.287 0.380 0.000 0.879 204 K CB 1.496 34.174 32.500 0.297 0.000 1.384 204 K HN 0.097 nan 8.250 nan 0.000 0.465 205 T N 1.542 116.270 114.554 0.290 0.000 2.795 205 T HA 0.369 4.719 4.350 -0.000 0.000 0.282 205 T C -0.615 174.241 174.700 0.260 0.000 0.980 205 T CA -0.580 61.713 62.100 0.321 0.000 1.012 205 T CB 0.667 69.766 68.868 0.385 0.000 0.936 205 T HN 0.205 nan 8.240 nan 0.000 0.457 206 L N 4.538 125.957 121.223 0.327 0.000 2.287 206 L HA 0.730 5.070 4.340 -0.000 0.000 0.287 206 L C -0.721 176.457 176.870 0.513 0.000 1.022 206 L CA -0.497 54.558 54.840 0.359 0.000 0.814 206 L CB 1.308 43.553 42.059 0.309 0.000 1.217 206 L HN 0.489 nan 8.230 nan 0.000 0.420 207 V N 5.672 125.821 119.914 0.391 0.000 2.638 207 V HA 0.452 4.572 4.120 -0.000 0.000 0.306 207 V C -0.541 175.470 176.094 -0.139 0.000 1.052 207 V CA -0.832 61.570 62.300 0.170 0.000 0.885 207 V CB 1.945 33.859 31.823 0.153 0.000 0.999 207 V HN 0.790 nan 8.190 nan 0.000 0.424 208 K N 4.120 124.069 120.400 -0.751 0.000 2.316 208 K HA 0.629 4.948 4.320 -0.000 0.000 0.289 208 K C -0.551 175.782 176.600 -0.446 0.000 1.070 208 K CA 0.231 55.914 56.287 -1.006 0.000 0.928 208 K CB 0.755 32.284 32.500 -1.619 0.000 1.039 208 K HN 0.828 nan 8.250 nan 0.000 0.480 209 S N 3.250 118.792 115.700 -0.264 0.000 2.565 209 S HA 0.155 4.625 4.470 -0.000 0.000 0.274 209 S C -1.699 172.853 174.600 -0.079 0.000 1.144 209 S CA -0.967 57.150 58.200 -0.137 0.000 0.849 209 S CB 0.827 63.983 63.200 -0.074 0.000 1.103 209 S HN 0.618 nan 8.310 nan 0.000 0.455 210 E N 1.891 122.057 120.200 -0.057 0.000 2.415 210 E HA 0.163 4.513 4.350 -0.000 0.000 0.262 210 E C -0.288 176.307 176.600 -0.008 0.000 1.038 210 E CA 0.144 56.526 56.400 -0.029 0.000 0.921 210 E CB 0.293 29.974 29.700 -0.031 0.000 0.950 210 E HN 0.419 nan 8.360 nan 0.000 0.438 211 K N 2.832 123.239 120.400 0.011 0.000 2.307 211 K HA 0.086 4.406 4.320 -0.000 0.000 0.240 211 K C -1.063 175.535 176.600 -0.004 0.000 1.214 211 K CA -0.095 56.214 56.287 0.036 0.000 1.149 211 K CB -0.688 31.866 32.500 0.090 0.000 1.668 211 K HN 0.535 nan 8.250 nan 0.000 0.314 212 N N 0.164 118.857 118.700 -0.012 0.000 2.504 212 N HA 0.121 4.861 4.740 -0.000 0.000 0.268 212 N C 0.290 175.790 175.510 -0.017 0.000 1.184 212 N CA -0.762 52.264 53.050 -0.041 0.000 0.875 212 N CB 0.685 39.133 38.487 -0.065 0.000 1.630 212 N HN 0.013 nan 8.380 nan 0.000 0.486 213 I N 0.276 120.834 120.570 -0.021 0.000 2.208 213 I HA -0.200 3.970 4.170 -0.000 0.000 0.245 213 I C 1.693 177.806 176.117 -0.007 0.000 1.097 213 I CA 1.096 62.398 61.300 0.003 0.000 1.363 213 I CB -0.129 37.871 38.000 0.000 0.000 1.051 213 I HN 0.647 nan 8.210 nan 0.000 0.413 214 E N 0.871 121.055 120.200 -0.026 0.000 2.072 214 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 214 E C 2.337 178.918 176.600 -0.031 0.000 0.985 214 E CA 1.448 57.829 56.400 -0.032 0.000 0.801 214 E CB -0.331 29.346 29.700 -0.039 0.000 0.750 214 E HN 0.499 nan 8.360 nan 0.000 0.452 215 A N 1.120 123.923 122.820 -0.029 0.000 1.902 215 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 215 A C 2.367 179.937 177.584 -0.024 0.000 1.181 215 A CA 1.155 53.173 52.037 -0.032 0.000 0.623 215 A CB -0.672 18.308 19.000 -0.033 0.000 0.818 215 A HN 0.177 nan 8.150 nan 0.000 0.443 216 I N -0.352 120.219 120.570 0.002 0.000 2.127 216 I HA -0.311 3.859 4.170 -0.000 0.000 0.241 216 I C 2.493 178.609 176.117 -0.002 0.000 1.075 216 I CA 1.798 63.120 61.300 0.037 0.000 1.334 216 I CB -0.303 37.765 38.000 0.113 0.000 1.040 216 I HN 0.294 nan 8.210 nan 0.000 0.405 217 K N 0.345 120.727 120.400 -0.030 0.000 2.063 217 K HA -0.268 4.052 4.320 -0.000 0.000 0.208 217 K C 2.074 178.628 176.600 -0.076 0.000 1.048 217 K CA 1.732 57.970 56.287 -0.081 0.000 0.928 217 K CB -0.261 32.195 32.500 -0.073 0.000 0.713 217 K HN 0.375 nan 8.250 nan 0.000 0.442 218 E N 0.700 120.866 120.200 -0.057 0.000 2.110 218 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 218 E C 1.890 178.455 176.600 -0.059 0.000 0.988 218 E CA 1.043 57.410 56.400 -0.056 0.000 0.804 218 E CB -0.003 29.668 29.700 -0.049 0.000 0.745 218 E HN 0.328 nan 8.360 nan 0.000 0.458 219 A N 0.971 123.758 122.820 -0.056 0.000 1.929 219 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 219 A C 2.055 179.604 177.584 -0.059 0.000 1.176 219 A CA 0.784 52.784 52.037 -0.063 0.000 0.628 219 A CB -0.287 18.671 19.000 -0.070 0.000 0.816 219 A HN 0.275 nan 8.150 nan 0.000 0.444 220 I N -0.248 120.285 120.570 -0.062 0.000 2.202 220 I HA -0.171 3.999 4.170 -0.000 0.000 0.242 220 I C 2.516 178.581 176.117 -0.087 0.000 1.091 220 I CA 1.340 62.589 61.300 -0.085 0.000 1.368 220 I CB -1.354 36.542 38.000 -0.173 0.000 1.058 220 I HN 0.352 nan 8.210 nan 0.000 0.410 221 R N 0.815 121.264 120.500 -0.085 0.000 2.094 221 R HA -0.211 4.129 4.340 -0.000 0.000 0.239 221 R C 2.357 178.626 176.300 -0.052 0.000 1.137 221 R CA 1.756 57.816 56.100 -0.067 0.000 0.943 221 R CB -0.166 30.095 30.300 -0.066 0.000 0.850 221 R HN 0.310 nan 8.270 nan 0.000 0.433 222 K N -0.201 120.168 120.400 -0.051 0.000 2.032 222 K HA -0.156 4.164 4.320 -0.000 0.000 0.209 222 K C 0.973 177.547 176.600 -0.042 0.000 1.048 222 K CA 1.306 57.568 56.287 -0.041 0.000 0.927 222 K CB -0.083 32.391 32.500 -0.043 0.000 0.712 222 K HN 0.282 nan 8.250 nan 0.000 0.441 223 N N -0.119 118.543 118.700 -0.065 0.000 2.753 223 N HA -0.189 4.551 4.740 -0.000 0.000 0.251 223 N C 0.460 175.929 175.510 -0.069 0.000 1.097 223 N CA 1.101 54.089 53.050 -0.104 0.000 0.786 223 N CB -0.814 37.596 38.487 -0.129 0.000 1.137 223 N HN 0.458 nan 8.380 nan 0.000 0.566 224 T N -4.249 110.291 114.554 -0.023 0.000 3.054 224 T HA 0.064 4.414 4.350 -0.000 0.000 0.259 224 T C 0.484 175.226 174.700 0.070 0.000 1.092 224 T CA 0.593 62.709 62.100 0.027 0.000 1.121 224 T CB 0.295 69.176 68.868 0.023 0.000 0.912 224 T HN 0.087 nan 8.240 nan 0.000 0.489 225 D N 1.697 122.112 120.400 0.025 0.000 2.943 225 D HA 0.418 5.058 4.640 -0.000 0.000 0.347 225 D C -1.075 175.289 176.300 0.106 0.000 1.305 225 D CA -0.082 53.944 54.000 0.044 0.000 0.870 225 D CB 1.496 42.134 40.800 -0.270 0.000 1.081 225 D HN 0.218 nan 8.370 nan 0.000 0.492 226 V N 0.733 120.799 119.914 0.253 0.000 2.577 226 V HA 0.761 4.881 4.120 -0.000 0.000 0.303 226 V C -0.040 176.307 176.094 0.422 0.000 1.042 226 V CA -0.739 61.723 62.300 0.270 0.000 0.872 226 V CB 1.812 33.614 31.823 -0.035 0.000 0.998 226 V HN 0.330 nan 8.190 nan 0.000 0.423 227 A N 5.248 128.374 122.820 0.511 0.000 2.435 227 A HA 1.013 5.333 4.320 -0.000 0.000 0.296 227 A C -0.744 177.104 177.584 0.440 0.000 1.147 227 A CA -0.767 51.539 52.037 0.448 0.000 0.775 227 A CB 1.801 20.942 19.000 0.235 0.000 1.340 227 A HN 1.074 nan 8.150 nan 0.000 0.427 228 I N -2.109 118.671 120.570 0.350 0.000 2.530 228 I HA 0.809 4.979 4.170 -0.000 0.000 0.297 228 I C -1.187 175.243 176.117 0.520 0.000 1.011 228 I CA -0.785 60.740 61.300 0.375 0.000 1.107 228 I CB 1.873 39.964 38.000 0.152 0.000 1.285 228 I HN 0.698 nan 8.210 nan 0.000 0.436 229 Y N 5.633 126.228 120.300 0.491 0.000 2.421 229 Y HA 0.648 5.198 4.550 -0.000 0.000 0.339 229 Y C -1.462 174.575 175.900 0.228 0.000 0.996 229 Y CA -0.892 57.415 58.100 0.346 0.000 1.046 229 Y CB 1.849 40.424 38.460 0.192 0.000 1.226 229 Y HN 0.781 nan 8.280 nan 0.000 0.445 232 R N 0.000 120.499 120.500 -0.002 0.000 2.786 232 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 232 R CA 0.000 56.045 56.100 -0.092 0.000 0.921 232 R CB 0.000 30.193 30.300 -0.179 0.000 0.687 232 R HN 0.000 nan 8.270 nan 0.000 0.535