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 2be6_1_B DATA FIRST_RESID 4 DATA SEQUENCE LTEEQIAEFK EAFSLFDKDG DGTITTKELG TVMRSLGQNP TEAELQDMIN DATA SEQUENCE EVDADGNGTI DFPEFLTMMA RKMKDXXXEE EIREAFRVFD KDGNGYISAA DATA SEQUENCE ELRHVMTNLG EKLTDEEVDE MIREADIDGD GQVNYEEFVQ MMT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.907 176.870 0.062 0.000 1.165 4 L CA 0.000 54.884 54.840 0.073 0.000 0.813 4 L CB 0.000 42.107 42.059 0.081 0.000 0.961 5 T N 0.044 114.633 114.554 0.057 0.000 2.944 5 T HA 0.699 5.083 4.350 0.057 0.000 0.284 5 T C 1.089 175.819 174.700 0.049 0.000 1.010 5 T CA 0.247 62.370 62.100 0.040 0.000 1.025 5 T CB 1.564 70.443 68.868 0.019 0.000 1.079 5 T HN 0.766 nan 8.240 nan 0.000 0.516 6 E N 0.858 121.082 120.200 0.039 0.000 2.085 6 E HA -0.184 4.200 4.350 0.057 0.000 0.194 6 E C 1.925 178.546 176.600 0.034 0.000 0.994 6 E CA 1.829 58.255 56.400 0.044 0.000 0.801 6 E CB -0.992 28.726 29.700 0.030 0.000 0.743 6 E HN 0.904 nan 8.360 nan 0.000 0.453 7 E N 0.391 120.596 120.200 0.009 0.000 2.107 7 E HA -0.216 4.168 4.350 0.057 0.000 0.191 7 E C 2.149 178.717 176.600 -0.053 0.000 0.982 7 E CA 1.345 57.736 56.400 -0.015 0.000 0.809 7 E CB -0.467 29.219 29.700 -0.024 0.000 0.756 7 E HN 0.714 nan 8.360 nan 0.000 0.459 8 Q N 0.716 120.478 119.800 -0.064 0.000 2.084 8 Q HA -0.056 4.318 4.340 0.057 0.000 0.202 8 Q C 2.460 178.370 176.000 -0.149 0.000 0.978 8 Q CA 1.461 57.152 55.803 -0.187 0.000 0.844 8 Q CB -0.270 28.416 28.738 -0.087 0.000 0.898 8 Q HN 0.287 nan 8.270 nan 0.000 0.426 9 I N 0.561 121.206 120.570 0.125 0.000 2.208 9 I HA -0.313 3.891 4.170 0.057 0.000 0.245 9 I C 2.381 178.667 176.117 0.281 0.000 1.097 9 I CA 1.084 62.586 61.300 0.337 0.000 1.363 9 I CB -0.409 37.755 38.000 0.273 0.000 1.051 9 I HN 0.193 nan 8.210 nan 0.000 0.413 10 A N 0.436 123.321 122.820 0.108 0.000 1.902 10 A HA -0.235 4.119 4.320 0.057 0.000 0.217 10 A C 2.199 179.811 177.584 0.047 0.000 1.181 10 A CA 1.805 53.874 52.037 0.053 0.000 0.623 10 A CB -0.620 18.388 19.000 0.014 0.000 0.818 10 A HN 0.469 nan 8.150 nan 0.000 0.443 11 E N -1.047 119.135 120.200 -0.031 0.000 2.153 11 E HA -0.139 4.245 4.350 0.057 0.000 0.194 11 E C 1.591 178.230 176.600 0.064 0.000 0.988 11 E CA 1.160 57.521 56.400 -0.065 0.000 0.811 11 E CB -0.298 29.271 29.700 -0.217 0.000 0.746 11 E HN 0.792 nan 8.360 nan 0.000 0.466 12 F N 0.942 121.060 119.950 0.281 0.000 2.259 12 F HA -0.071 4.489 4.527 0.056 0.000 0.298 12 F C 2.414 178.591 175.800 0.627 0.000 1.088 12 F CA 0.481 58.766 58.000 0.474 0.000 1.358 12 F CB 0.094 39.365 39.000 0.451 0.000 1.040 12 F HN -0.137 nan 8.300 nan 0.000 0.505 13 K N 0.695 121.413 120.400 0.530 0.000 2.209 13 K HA -0.172 4.182 4.320 0.057 0.000 0.204 13 K C 1.756 178.467 176.600 0.185 0.000 1.048 13 K CA 1.235 57.587 56.287 0.108 0.000 0.940 13 K CB -0.043 32.284 32.500 -0.289 0.000 0.729 13 K HN 0.240 nan 8.250 nan 0.000 0.451 14 E N -0.745 119.573 120.200 0.197 0.000 2.216 14 E HA -0.094 4.290 4.350 0.057 0.000 0.192 14 E C 1.766 178.487 176.600 0.203 0.000 0.988 14 E CA 0.711 57.200 56.400 0.147 0.000 0.834 14 E CB 0.126 29.883 29.700 0.096 0.000 0.772 14 E HN 0.395 nan 8.360 nan 0.000 0.479 15 A N 0.752 123.787 122.820 0.357 0.000 1.929 15 A HA -0.123 4.231 4.320 0.057 0.000 0.216 15 A C 1.874 179.694 177.584 0.394 0.000 1.176 15 A CA 0.563 52.873 52.037 0.455 0.000 0.628 15 A CB -0.613 18.830 19.000 0.737 0.000 0.816 15 A HN 0.309 nan 8.150 nan 0.000 0.444 16 F N 1.151 121.140 119.950 0.066 0.000 2.171 16 F HA -0.156 4.405 4.527 0.057 0.000 0.300 16 F C 2.434 178.192 175.800 -0.070 0.000 1.090 16 F CA 1.823 59.616 58.000 -0.344 0.000 1.293 16 F CB 0.023 38.883 39.000 -0.233 0.000 1.013 16 F HN 0.200 nan 8.300 nan 0.000 0.486 17 S N 0.526 116.243 115.700 0.028 0.000 2.406 17 S HA -0.140 4.364 4.470 0.057 0.000 0.228 17 S C 1.825 176.364 174.600 -0.103 0.000 1.020 17 S CA 1.046 59.216 58.200 -0.051 0.000 0.965 17 S CB -0.494 62.717 63.200 0.019 0.000 0.798 17 S HN 0.418 nan 8.310 nan 0.000 0.488 18 L N 0.892 122.061 121.223 -0.089 0.000 2.046 18 L HA -0.009 4.365 4.340 0.057 0.000 0.208 18 L C 1.709 178.398 176.870 -0.302 0.000 1.077 18 L CA 1.806 56.529 54.840 -0.195 0.000 0.747 18 L CB -0.617 41.297 42.059 -0.242 0.000 0.896 18 L HN 0.221 nan 8.230 nan 0.000 0.432 19 F N -0.426 119.399 119.950 -0.208 0.000 2.128 19 F HA -0.068 4.495 4.527 0.059 0.000 0.295 19 F C 1.323 176.921 175.800 -0.337 0.000 1.100 19 F CA 1.073 58.916 58.000 -0.260 0.000 1.260 19 F CB -0.457 38.343 39.000 -0.334 0.000 1.009 19 F HN 0.067 nan 8.300 nan 0.000 0.476 20 D N 0.863 121.067 120.400 -0.326 0.000 2.600 20 D HA 0.010 4.684 4.640 0.057 0.000 0.226 20 D C 1.233 177.433 176.300 -0.167 0.000 1.119 20 D CA 0.159 53.952 54.000 -0.345 0.000 1.051 20 D CB 0.025 40.469 40.800 -0.593 0.000 1.106 20 D HN -0.095 nan 8.370 nan 0.000 0.491 21 K N 1.058 121.389 120.400 -0.115 0.000 2.063 21 K HA -0.152 4.202 4.320 0.057 0.000 0.208 21 K C 1.017 177.582 176.600 -0.059 0.000 1.048 21 K CA 1.220 57.458 56.287 -0.082 0.000 0.928 21 K CB -0.084 32.376 32.500 -0.067 0.000 0.713 21 K HN 0.512 nan 8.250 nan 0.000 0.442 22 D N -1.317 119.053 120.400 -0.049 0.000 2.340 22 D HA 0.083 4.757 4.640 0.057 0.000 0.217 22 D C 0.990 177.279 176.300 -0.019 0.000 1.081 22 D CA 0.562 54.545 54.000 -0.029 0.000 0.842 22 D CB -0.035 40.752 40.800 -0.021 0.000 0.934 22 D HN 0.217 nan 8.370 nan 0.000 0.511 23 G N 1.969 110.754 108.800 -0.025 0.000 2.175 23 G HA2 -0.362 3.632 3.960 0.057 0.000 0.265 23 G HA3 -0.362 3.632 3.960 0.057 0.000 0.265 23 G C 0.629 175.546 174.900 0.028 0.000 0.979 23 G CA 0.670 45.770 45.100 0.000 0.000 0.663 23 G HN 0.574 nan 8.290 nan 0.000 0.533 24 D N -0.407 120.009 120.400 0.027 0.000 2.328 24 D HA 0.364 5.038 4.640 0.057 0.000 0.226 24 D C 1.827 178.178 176.300 0.085 0.000 1.066 24 D CA 0.792 54.819 54.000 0.044 0.000 0.861 24 D CB -0.555 40.262 40.800 0.028 0.000 0.912 24 D HN 1.541 nan 8.370 nan 0.000 0.521 25 G N -0.254 108.634 108.800 0.148 0.000 2.213 25 G HA2 -0.222 3.772 3.960 0.057 0.000 0.236 25 G HA3 -0.222 3.772 3.960 0.057 0.000 0.236 25 G C 0.402 175.527 174.900 0.376 0.000 0.991 25 G CA 0.414 45.675 45.100 0.267 0.000 0.629 25 G HN 0.884 nan 8.290 nan 0.000 0.517 26 T N -0.946 113.737 114.554 0.214 0.000 2.893 26 T HA 0.749 5.133 4.350 0.057 0.000 0.291 26 T C -0.196 174.523 174.700 0.031 0.000 1.028 26 T CA -0.834 61.384 62.100 0.197 0.000 0.995 26 T CB 2.480 71.423 68.868 0.125 0.000 1.051 26 T HN 0.552 nan 8.240 nan 0.000 0.470 27 I N 3.318 123.886 120.570 -0.003 0.000 2.342 27 I HA 0.388 4.592 4.170 0.057 0.000 0.291 27 I C 1.121 177.235 176.117 -0.006 0.000 1.010 27 I CA -0.622 60.628 61.300 -0.083 0.000 1.308 27 I CB 1.526 39.440 38.000 -0.144 0.000 1.400 27 I HN 0.924 nan 8.210 nan 0.000 0.488 28 T N -0.200 114.352 114.554 -0.004 0.000 2.936 28 T HA 0.212 4.596 4.350 0.057 0.000 0.282 28 T C 1.300 176.011 174.700 0.020 0.000 1.003 28 T CA -0.133 61.974 62.100 0.012 0.000 1.005 28 T CB 1.505 70.379 68.868 0.010 0.000 1.097 28 T HN 0.734 nan 8.240 nan 0.000 0.532 29 T N -0.971 113.595 114.554 0.021 0.000 2.803 29 T HA -0.123 4.261 4.350 0.057 0.000 0.269 29 T C 1.676 176.393 174.700 0.028 0.000 1.052 29 T CA 1.062 63.177 62.100 0.026 0.000 1.136 29 T CB -0.533 68.347 68.868 0.021 0.000 0.864 29 T HN 0.662 nan 8.240 nan 0.000 0.467 30 K N 1.032 121.444 120.400 0.019 0.000 2.057 30 K HA -0.030 4.324 4.320 0.057 0.000 0.206 30 K C 2.618 179.228 176.600 0.017 0.000 1.050 30 K CA 1.622 57.918 56.287 0.015 0.000 0.935 30 K CB -0.092 32.412 32.500 0.007 0.000 0.715 30 K HN 0.548 nan 8.250 nan 0.000 0.439 31 E N 0.725 120.936 120.200 0.018 0.000 2.106 31 E HA -0.135 4.249 4.350 0.057 0.000 0.192 31 E C 1.997 178.638 176.600 0.069 0.000 0.984 31 E CA 0.536 56.947 56.400 0.019 0.000 0.806 31 E CB 0.022 29.721 29.700 -0.001 0.000 0.750 31 E HN 0.214 nan 8.360 nan 0.000 0.458 32 L N 0.584 121.869 121.223 0.104 0.000 2.046 32 L HA -0.118 4.256 4.340 0.057 0.000 0.208 32 L C 2.379 179.322 176.870 0.122 0.000 1.077 32 L CA 1.618 56.565 54.840 0.177 0.000 0.747 32 L CB -0.691 41.441 42.059 0.121 0.000 0.896 32 L HN 0.237 nan 8.230 nan 0.000 0.432 33 G N -1.403 107.438 108.800 0.068 0.000 2.450 33 G HA2 -0.260 3.734 3.960 0.057 0.000 0.220 33 G HA3 -0.260 3.734 3.960 0.057 0.000 0.220 33 G C 1.445 176.359 174.900 0.024 0.000 1.130 33 G CA 1.244 46.370 45.100 0.043 0.000 0.760 33 G HN 0.352 nan 8.290 nan 0.000 0.557 34 T N 0.405 114.965 114.554 0.011 0.000 2.904 34 T HA -0.017 4.367 4.350 0.057 0.000 0.267 34 T C 2.530 177.207 174.700 -0.039 0.000 1.059 34 T CA 0.964 63.054 62.100 -0.017 0.000 1.137 34 T CB 0.008 68.859 68.868 -0.028 0.000 0.879 34 T HN 0.093 nan 8.240 nan 0.000 0.467 35 V N 1.573 121.465 119.914 -0.037 0.000 2.346 35 V HA -0.076 4.078 4.120 0.057 0.000 0.244 35 V C 2.564 178.636 176.094 -0.036 0.000 1.037 35 V CA 1.123 63.362 62.300 -0.102 0.000 1.029 35 V CB -0.458 31.212 31.823 -0.255 0.000 0.663 35 V HN 0.405 nan 8.190 nan 0.000 0.454 36 M N 0.329 119.952 119.600 0.039 0.000 2.159 36 M HA -0.182 4.332 4.480 0.057 0.000 0.263 36 M C 2.665 178.978 176.300 0.022 0.000 1.063 36 M CA 2.421 57.754 55.300 0.056 0.000 1.110 36 M CB -1.349 31.300 32.600 0.081 0.000 1.374 36 M HN 0.503 nan 8.290 nan 0.000 0.411 37 R N 0.894 121.399 120.500 0.008 0.000 2.073 37 R HA -0.116 4.258 4.340 0.057 0.000 0.234 37 R C 2.298 178.584 176.300 -0.022 0.000 1.134 37 R CA 2.268 58.365 56.100 -0.004 0.000 0.952 37 R CB -2.080 28.215 30.300 -0.009 0.000 0.850 37 R HN 0.701 nan 8.270 nan 0.000 0.433 38 S N 0.996 116.671 115.700 -0.042 0.000 2.383 38 S HA -0.072 4.432 4.470 0.057 0.000 0.229 38 S C 1.956 176.516 174.600 -0.066 0.000 1.030 38 S CA 1.548 59.706 58.200 -0.070 0.000 1.002 38 S CB -0.416 62.730 63.200 -0.091 0.000 0.829 38 S HN 0.523 nan 8.310 nan 0.000 0.467 39 L N 1.408 122.607 121.223 -0.040 0.000 2.711 39 L HA 0.253 4.627 4.340 0.057 0.000 0.242 39 L C 1.866 178.736 176.870 -0.001 0.000 1.153 39 L CA 0.347 55.174 54.840 -0.022 0.000 0.898 39 L CB -1.186 40.882 42.059 0.015 0.000 1.044 39 L HN 0.671 nan 8.230 nan 0.000 0.437 40 G N -0.606 108.194 108.800 -0.000 0.000 2.157 40 G HA2 -0.239 3.755 3.960 0.057 0.000 0.248 40 G HA3 -0.239 3.755 3.960 0.057 0.000 0.248 40 G C 0.190 175.103 174.900 0.020 0.000 0.979 40 G CA -0.179 44.933 45.100 0.020 0.000 0.650 40 G HN 0.470 nan 8.290 nan 0.000 0.529 41 Q N -0.643 119.169 119.800 0.021 0.000 2.204 41 Q HA 0.605 4.979 4.340 0.057 0.000 0.254 41 Q C -0.515 175.499 176.000 0.023 0.000 0.981 41 Q CA -0.645 55.174 55.803 0.026 0.000 0.897 41 Q CB 0.783 29.544 28.738 0.039 0.000 1.273 41 Q HN 0.273 nan 8.270 nan 0.000 0.464 42 N N 1.459 120.173 118.700 0.023 0.000 2.844 42 N HA 0.245 5.019 4.740 0.057 0.000 0.268 42 N C -2.610 172.913 175.510 0.021 0.000 1.574 42 N CA -0.919 52.142 53.050 0.019 0.000 0.838 42 N CB 0.792 39.288 38.487 0.015 0.000 1.177 42 N HN 0.317 nan 8.380 nan 0.000 0.495 43 P HA 0.194 nan 4.420 nan 0.000 0.284 43 P C 0.079 177.392 177.300 0.022 0.000 1.253 43 P CA -0.331 62.786 63.100 0.027 0.000 0.800 43 P CB 0.928 32.650 31.700 0.037 0.000 0.961 44 T N -1.537 113.029 114.554 0.019 0.000 2.816 44 T HA 0.112 4.496 4.350 0.057 0.000 0.282 44 T C 1.224 175.935 174.700 0.017 0.000 0.993 44 T CA -0.295 61.815 62.100 0.016 0.000 0.994 44 T CB 0.845 69.721 68.868 0.013 0.000 1.025 44 T HN 0.321 nan 8.240 nan 0.000 0.529 45 E N 0.806 121.014 120.200 0.014 0.000 2.130 45 E HA -0.118 4.266 4.350 0.057 0.000 0.196 45 E C 2.195 178.803 176.600 0.015 0.000 0.998 45 E CA 1.829 58.238 56.400 0.014 0.000 0.806 45 E CB -0.935 28.772 29.700 0.011 0.000 0.738 45 E HN 0.787 nan 8.360 nan 0.000 0.459 46 A N 0.320 123.148 122.820 0.013 0.000 1.929 46 A HA -0.143 4.211 4.320 0.057 0.000 0.216 46 A C 2.043 179.635 177.584 0.014 0.000 1.176 46 A CA 1.503 53.547 52.037 0.012 0.000 0.628 46 A CB -0.413 18.593 19.000 0.010 0.000 0.816 46 A HN 0.314 nan 8.150 nan 0.000 0.444 47 E N -0.169 120.041 120.200 0.017 0.000 2.107 47 E HA -0.082 4.302 4.350 0.057 0.000 0.191 47 E C 1.905 178.519 176.600 0.024 0.000 0.982 47 E CA 0.900 57.312 56.400 0.020 0.000 0.809 47 E CB -0.237 29.477 29.700 0.023 0.000 0.756 47 E HN 0.618 nan 8.360 nan 0.000 0.459 48 L N 0.679 121.918 121.223 0.026 0.000 2.046 48 L HA -0.226 4.148 4.340 0.057 0.000 0.208 48 L C 2.655 179.539 176.870 0.024 0.000 1.077 48 L CA 1.035 55.894 54.840 0.031 0.000 0.747 48 L CB -0.248 41.831 42.059 0.032 0.000 0.896 48 L HN 0.111 nan 8.230 nan 0.000 0.432 49 Q N 0.147 119.958 119.800 0.019 0.000 2.123 49 Q HA -0.184 4.190 4.340 0.057 0.000 0.199 49 Q C 1.728 177.735 176.000 0.012 0.000 0.966 49 Q CA 1.501 57.313 55.803 0.015 0.000 0.845 49 Q CB -0.040 28.706 28.738 0.012 0.000 0.907 49 Q HN 0.365 nan 8.270 nan 0.000 0.439 50 D N -0.491 119.916 120.400 0.012 0.000 2.123 50 D HA -0.189 4.485 4.640 0.057 0.000 0.196 50 D C 1.753 178.058 176.300 0.008 0.000 0.992 50 D CA 1.432 55.437 54.000 0.009 0.000 0.833 50 D CB -0.164 40.642 40.800 0.010 0.000 0.954 50 D HN 0.381 nan 8.370 nan 0.000 0.455 51 M N -0.092 119.516 119.600 0.013 0.000 2.132 51 M HA -0.112 4.403 4.480 0.057 0.000 0.263 51 M C 2.105 178.407 176.300 0.002 0.000 1.065 51 M CA 0.852 56.158 55.300 0.010 0.000 1.122 51 M CB -0.025 32.588 32.600 0.022 0.000 1.365 51 M HN 0.006 nan 8.290 nan 0.000 0.411 52 I N 0.805 121.379 120.570 0.007 0.000 2.179 52 I HA -0.283 3.921 4.170 0.057 0.000 0.242 52 I C 1.909 178.030 176.117 0.005 0.000 1.088 52 I CA 1.509 62.814 61.300 0.008 0.000 1.357 52 I CB -1.609 36.400 38.000 0.014 0.000 1.051 52 I HN 0.346 nan 8.210 nan 0.000 0.409 53 N N 1.410 120.113 118.700 0.004 0.000 2.137 53 N HA -0.209 4.565 4.740 0.057 0.000 0.190 53 N C 1.951 177.457 175.510 -0.006 0.000 1.017 53 N CA 1.930 54.981 53.050 0.001 0.000 0.859 53 N CB -0.553 37.935 38.487 0.002 0.000 1.002 53 N HN 0.590 nan 8.380 nan 0.000 0.428 54 E N 0.634 120.829 120.200 -0.009 0.000 2.072 54 E HA -0.037 4.347 4.350 0.057 0.000 0.191 54 E C 2.265 178.848 176.600 -0.028 0.000 0.985 54 E CA 1.470 57.858 56.400 -0.019 0.000 0.801 54 E CB -0.752 28.936 29.700 -0.020 0.000 0.750 54 E HN 0.209 nan 8.360 nan 0.000 0.452 55 V N 1.375 121.273 119.914 -0.025 0.000 2.725 55 V HA 0.009 4.163 4.120 0.057 0.000 0.247 55 V C 1.415 177.499 176.094 -0.016 0.000 1.058 55 V CA 0.938 63.218 62.300 -0.032 0.000 1.080 55 V CB -0.124 31.684 31.823 -0.024 0.000 0.713 55 V HN 0.584 nan 8.190 nan 0.000 0.465 56 D N 1.101 121.500 120.400 -0.001 0.000 2.441 56 D HA 0.287 4.961 4.640 0.057 0.000 0.243 56 D C 1.257 177.555 176.300 -0.003 0.000 1.257 56 D CA 0.619 54.623 54.000 0.008 0.000 1.027 56 D CB 0.944 41.755 40.800 0.017 0.000 1.084 56 D HN 0.223 nan 8.370 nan 0.000 0.514 57 A N 3.840 126.652 122.820 -0.013 0.000 2.015 57 A HA -0.158 4.196 4.320 0.057 0.000 0.219 57 A C 1.740 179.317 177.584 -0.012 0.000 1.163 57 A CA 1.454 53.479 52.037 -0.019 0.000 0.646 57 A CB -0.200 18.781 19.000 -0.032 0.000 0.806 57 A HN 0.672 nan 8.150 nan 0.000 0.448 58 D N -2.481 117.917 120.400 -0.005 0.000 2.360 58 D HA 0.245 4.919 4.640 0.057 0.000 0.210 58 D C 1.148 177.449 176.300 0.003 0.000 1.047 58 D CA 0.859 54.858 54.000 -0.001 0.000 0.854 58 D CB -0.603 40.198 40.800 0.001 0.000 0.936 58 D HN 0.766 nan 8.370 nan 0.000 0.514 59 G N 1.960 110.763 108.800 0.005 0.000 2.147 59 G HA2 -0.358 3.636 3.960 0.057 0.000 0.244 59 G HA3 -0.358 3.636 3.960 0.057 0.000 0.244 59 G C 0.656 175.561 174.900 0.010 0.000 1.005 59 G CA 0.456 45.560 45.100 0.006 0.000 0.713 59 G HN 0.569 nan 8.290 nan 0.000 0.515 60 N N 0.421 119.129 118.700 0.014 0.000 2.449 60 N HA 0.347 5.121 4.740 0.057 0.000 0.191 60 N C 1.648 177.170 175.510 0.020 0.000 1.161 60 N CA 0.773 53.833 53.050 0.017 0.000 0.863 60 N CB -0.291 38.208 38.487 0.020 0.000 0.980 60 N HN 1.665 nan 8.380 nan 0.000 0.458 61 G N -0.914 107.898 108.800 0.019 0.000 2.159 61 G HA2 -0.262 3.732 3.960 0.057 0.000 0.256 61 G HA3 -0.262 3.732 3.960 0.057 0.000 0.256 61 G C 0.022 174.937 174.900 0.025 0.000 0.977 61 G CA 0.704 45.816 45.100 0.019 0.000 0.652 61 G HN 0.897 nan 8.290 nan 0.000 0.531 62 T N -2.001 112.573 114.554 0.033 0.000 2.864 62 T HA 0.737 5.121 4.350 0.057 0.000 0.299 62 T C -0.414 174.325 174.700 0.065 0.000 1.166 62 T CA -0.905 61.222 62.100 0.046 0.000 1.007 62 T CB 2.425 71.324 68.868 0.052 0.000 1.219 62 T HN 0.585 nan 8.240 nan 0.000 0.506 63 I N 2.730 123.355 120.570 0.091 0.000 2.330 63 I HA 0.377 4.581 4.170 0.057 0.000 0.289 63 I C -0.255 176.022 176.117 0.267 0.000 1.001 63 I CA -0.736 60.652 61.300 0.147 0.000 1.193 63 I CB 1.134 39.227 38.000 0.154 0.000 1.345 63 I HN 0.790 nan 8.210 nan 0.000 0.461 64 D N 4.975 125.502 120.400 0.213 0.000 2.478 64 D HA 0.089 4.763 4.640 0.057 0.000 0.263 64 D C 0.727 177.058 176.300 0.052 0.000 1.153 64 D CA -0.568 53.567 54.000 0.225 0.000 1.038 64 D CB 0.764 41.635 40.800 0.117 0.000 1.120 64 D HN 0.381 nan 8.370 nan 0.000 0.564 65 F N 0.451 120.119 119.950 -0.470 0.000 2.146 65 F HA 0.082 4.642 4.527 0.056 0.000 0.298 65 F C -1.132 174.526 175.800 -0.236 0.000 1.096 65 F CA 0.638 58.173 58.000 -0.775 0.000 1.275 65 F CB -1.270 37.154 39.000 -0.959 0.000 1.008 65 F HN 0.260 nan 8.300 nan 0.000 0.480 66 P HA -0.197 nan 4.420 nan 0.000 0.216 66 P C 1.238 178.375 177.300 -0.272 0.000 1.150 66 P CA 2.211 65.131 63.100 -0.299 0.000 0.843 66 P CB -0.096 31.537 31.700 -0.112 0.000 0.787 67 E N -1.696 118.413 120.200 -0.152 0.000 2.077 67 E HA -0.186 4.198 4.350 0.057 0.000 0.193 67 E C 1.848 178.376 176.600 -0.120 0.000 0.989 67 E CA 0.832 57.172 56.400 -0.101 0.000 0.800 67 E CB -0.670 29.020 29.700 -0.017 0.000 0.746 67 E HN 0.212 nan 8.360 nan 0.000 0.452 68 F N 1.482 121.280 119.950 -0.254 0.000 2.102 68 F HA -0.200 4.360 4.527 0.055 0.000 0.298 68 F C 2.142 177.689 175.800 -0.421 0.000 1.105 68 F CA 1.067 58.926 58.000 -0.235 0.000 1.239 68 F CB -0.195 38.798 39.000 -0.012 0.000 0.991 68 F HN -0.014 nan 8.300 nan 0.000 0.474 69 L N 0.010 120.879 121.223 -0.590 0.000 2.042 69 L HA -0.193 4.181 4.340 0.057 0.000 0.210 69 L C 2.283 178.835 176.870 -0.531 0.000 1.076 69 L CA 2.482 56.902 54.840 -0.700 0.000 0.749 69 L CB -1.276 40.284 42.059 -0.832 0.000 0.893 69 L HN 0.183 nan 8.230 nan 0.000 0.432 70 T N -0.198 114.123 114.554 -0.388 0.000 2.652 70 T HA -0.268 4.116 4.350 0.057 0.000 0.267 70 T C 1.897 176.419 174.700 -0.296 0.000 1.039 70 T CA 1.971 63.905 62.100 -0.276 0.000 1.153 70 T CB -0.310 68.440 68.868 -0.196 0.000 0.863 70 T HN 0.358 nan 8.240 nan 0.000 0.428 71 M N 0.448 119.847 119.600 -0.335 0.000 2.065 71 M HA -0.095 4.419 4.480 0.057 0.000 0.259 71 M C 2.076 178.120 176.300 -0.427 0.000 1.069 71 M CA 1.778 56.878 55.300 -0.333 0.000 1.110 71 M CB -0.425 31.975 32.600 -0.333 0.000 1.328 71 M HN 0.197 nan 8.290 nan 0.000 0.405 72 M N -0.122 119.067 119.600 -0.685 0.000 2.175 72 M HA -0.078 4.436 4.480 0.057 0.000 0.264 72 M C 2.370 178.256 176.300 -0.689 0.000 1.063 72 M CA 1.652 56.444 55.300 -0.845 0.000 1.119 72 M CB -1.756 29.956 32.600 -1.480 0.000 1.377 72 M HN 0.399 nan 8.290 nan 0.000 0.415 73 A N 0.068 122.531 122.820 -0.596 0.000 1.930 73 A HA -0.172 4.183 4.320 0.057 0.000 0.217 73 A C 2.386 179.891 177.584 -0.133 0.000 1.175 73 A CA 1.703 53.591 52.037 -0.249 0.000 0.627 73 A CB -0.670 18.228 19.000 -0.170 0.000 0.815 73 A HN 0.472 nan 8.150 nan 0.000 0.443 74 R N -0.381 120.018 120.500 -0.168 0.000 2.073 74 R HA -0.183 4.191 4.340 0.057 0.000 0.234 74 R C 2.194 178.443 176.300 -0.085 0.000 1.134 74 R CA 1.960 57.995 56.100 -0.110 0.000 0.952 74 R CB -0.216 30.012 30.300 -0.119 0.000 0.850 74 R HN 0.319 nan 8.270 nan 0.000 0.433 75 K N 0.814 121.146 120.400 -0.113 0.000 2.057 75 K HA -0.118 4.236 4.320 0.057 0.000 0.207 75 K C 2.034 178.624 176.600 -0.017 0.000 1.049 75 K CA 1.797 58.044 56.287 -0.067 0.000 0.931 75 K CB -0.343 32.107 32.500 -0.085 0.000 0.714 75 K HN 0.202 nan 8.250 nan 0.000 0.440 76 M N 0.267 119.869 119.600 0.003 0.000 2.202 76 M HA -0.250 4.264 4.480 0.057 0.000 0.262 76 M C 1.516 177.843 176.300 0.045 0.000 1.063 76 M CA 1.678 57.022 55.300 0.073 0.000 1.097 76 M CB 0.063 32.770 32.600 0.178 0.000 1.382 76 M HN -0.053 nan 8.290 nan 0.000 0.413 77 K N 0.686 121.097 120.400 0.018 0.000 2.288 77 K HA 0.023 4.377 4.320 0.057 0.000 0.201 77 K C 0.804 177.408 176.600 0.006 0.000 1.048 77 K CA 1.020 57.313 56.287 0.010 0.000 0.956 77 K CB -1.711 30.788 32.500 -0.002 0.000 0.746 77 K HN 0.793 nan 8.250 nan 0.000 0.461 83 E N 0.511 120.761 120.200 0.082 0.000 2.371 83 E HA -0.071 4.313 4.350 0.057 0.000 0.194 83 E C 1.281 177.947 176.600 0.110 0.000 1.012 83 E CA 1.455 57.902 56.400 0.079 0.000 0.860 83 E CB -0.190 29.540 29.700 0.050 0.000 0.811 83 E HN 0.393 nan 8.360 nan 0.000 0.502 84 E N 0.245 120.516 120.200 0.119 0.000 2.046 84 E HA 0.029 4.413 4.350 0.057 0.000 0.190 84 E C 2.039 178.762 176.600 0.205 0.000 0.982 84 E CA 1.057 57.543 56.400 0.142 0.000 0.800 84 E CB -0.151 29.622 29.700 0.120 0.000 0.756 84 E HN 0.647 nan 8.360 nan 0.000 0.449 85 I N 0.281 120.987 120.570 0.227 0.000 2.315 85 I HA -0.224 3.980 4.170 0.057 0.000 0.248 85 I C 2.313 178.684 176.117 0.422 0.000 1.117 85 I CA 0.816 62.316 61.300 0.334 0.000 1.404 85 I CB -0.153 38.000 38.000 0.256 0.000 1.071 85 I HN -0.005 nan 8.210 nan 0.000 0.419 86 R N 1.241 121.940 120.500 0.332 0.000 2.081 86 R HA -0.175 4.199 4.340 0.057 0.000 0.235 86 R C 2.625 179.052 176.300 0.212 0.000 1.131 86 R CA 2.031 58.278 56.100 0.246 0.000 0.960 86 R CB -0.750 29.593 30.300 0.072 0.000 0.856 86 R HN 0.460 nan 8.270 nan 0.000 0.436 87 E N -0.035 120.275 120.200 0.183 0.000 2.085 87 E HA -0.149 4.235 4.350 0.057 0.000 0.194 87 E C 1.951 178.674 176.600 0.206 0.000 0.994 87 E CA 1.527 58.023 56.400 0.161 0.000 0.801 87 E CB -0.941 28.844 29.700 0.142 0.000 0.743 87 E HN 0.569 nan 8.360 nan 0.000 0.453 88 A N -0.573 122.420 122.820 0.289 0.000 1.898 88 A HA 0.155 4.509 4.320 0.057 0.000 0.216 88 A C 2.192 179.966 177.584 0.316 0.000 1.181 88 A CA 1.464 53.741 52.037 0.400 0.000 0.620 88 A CB -0.524 18.797 19.000 0.534 0.000 0.819 88 A HN 0.550 nan 8.150 nan 0.000 0.442 89 F N 0.594 120.443 119.950 -0.169 0.000 2.126 89 F HA -0.154 4.413 4.527 0.068 0.000 0.299 89 F C 2.346 178.034 175.800 -0.186 0.000 1.096 89 F CA 1.926 59.527 58.000 -0.664 0.000 1.255 89 F CB -0.207 38.492 39.000 -0.503 0.000 0.997 89 F HN 0.174 nan 8.300 nan 0.000 0.479 90 R N -0.170 120.339 120.500 0.016 0.000 2.152 90 R HA -0.129 4.245 4.340 0.057 0.000 0.232 90 R C 1.998 178.272 176.300 -0.044 0.000 1.117 90 R CA 1.543 57.625 56.100 -0.030 0.000 0.981 90 R CB -0.386 29.941 30.300 0.045 0.000 0.870 90 R HN 0.292 nan 8.270 nan 0.000 0.451 91 V N 0.251 120.190 119.914 0.041 0.000 2.453 91 V HA -0.186 3.968 4.120 0.057 0.000 0.247 91 V C 1.744 177.814 176.094 -0.040 0.000 1.048 91 V CA 1.510 63.830 62.300 0.034 0.000 1.049 91 V CB -0.455 31.425 31.823 0.096 0.000 0.672 91 V HN 0.199 nan 8.190 nan 0.000 0.457 92 F N 0.089 119.924 119.950 -0.191 0.000 2.179 92 F HA 0.073 4.617 4.527 0.028 0.000 0.292 92 F C 1.470 177.088 175.800 -0.304 0.000 1.089 92 F CA 1.021 58.901 58.000 -0.199 0.000 1.295 92 F CB -0.119 38.755 39.000 -0.209 0.000 1.041 92 F HN 0.129 nan 8.300 nan 0.000 0.487 93 D N 0.615 120.806 120.400 -0.348 0.000 2.619 93 D HA 0.034 4.708 4.640 0.057 0.000 0.224 93 D C 1.370 177.545 176.300 -0.209 0.000 1.133 93 D CA 0.182 53.947 54.000 -0.391 0.000 1.017 93 D CB -0.024 40.307 40.800 -0.783 0.000 1.077 93 D HN 0.052 nan 8.370 nan 0.000 0.503 94 K N 0.690 120.997 120.400 -0.154 0.000 2.074 94 K HA -0.197 4.157 4.320 0.057 0.000 0.209 94 K C 1.015 177.552 176.600 -0.105 0.000 1.048 94 K CA 1.768 57.972 56.287 -0.140 0.000 0.926 94 K CB 0.219 32.593 32.500 -0.210 0.000 0.713 94 K HN 0.407 nan 8.250 nan 0.000 0.444 95 D N -1.610 118.739 120.400 -0.085 0.000 2.340 95 D HA 0.022 4.696 4.640 0.057 0.000 0.220 95 D C 0.860 177.144 176.300 -0.026 0.000 1.039 95 D CA 0.740 54.711 54.000 -0.049 0.000 0.866 95 D CB 0.022 40.802 40.800 -0.033 0.000 0.913 95 D HN 0.291 nan 8.370 nan 0.000 0.523 96 G N 1.945 110.721 108.800 -0.039 0.000 2.249 96 G HA2 -0.369 3.625 3.960 0.057 0.000 0.273 96 G HA3 -0.369 3.625 3.960 0.057 0.000 0.273 96 G C 0.709 175.625 174.900 0.027 0.000 1.036 96 G CA 0.558 45.651 45.100 -0.013 0.000 0.824 96 G HN 0.577 nan 8.290 nan 0.000 0.504 97 N N -0.159 118.574 118.700 0.055 0.000 2.412 97 N HA 0.326 5.100 4.740 0.057 0.000 0.184 97 N C 1.709 177.288 175.510 0.116 0.000 1.101 97 N CA 1.042 54.163 53.050 0.119 0.000 0.881 97 N CB -0.121 38.470 38.487 0.174 0.000 0.969 97 N HN 1.616 nan 8.380 nan 0.000 0.459 98 G N -1.235 107.605 108.800 0.066 0.000 2.176 98 G HA2 -0.230 3.764 3.960 0.057 0.000 0.232 98 G HA3 -0.230 3.764 3.960 0.057 0.000 0.232 98 G C -0.697 174.081 174.900 -0.203 0.000 0.986 98 G CA 0.130 45.203 45.100 -0.045 0.000 0.643 98 G HN 0.403 nan 8.290 nan 0.000 0.522 99 Y N -0.002 120.429 120.300 0.218 0.000 2.391 99 Y HA 0.671 5.243 4.550 0.037 0.000 0.341 99 Y C 0.576 176.518 175.900 0.071 0.000 0.965 99 Y CA -1.214 56.994 58.100 0.180 0.000 1.067 99 Y CB 1.416 39.943 38.460 0.112 0.000 1.199 99 Y HN 0.100 nan 8.280 nan 0.000 0.450 100 I N 3.456 124.156 120.570 0.215 0.000 2.325 100 I HA 0.279 4.483 4.170 0.057 0.000 0.291 100 I C 0.337 176.550 176.117 0.161 0.000 1.019 100 I CA -0.352 61.023 61.300 0.125 0.000 1.302 100 I CB 0.855 38.941 38.000 0.144 0.000 1.401 100 I HN 0.655 nan 8.210 nan 0.000 0.485 101 S N 4.813 120.582 115.700 0.114 0.000 2.707 101 S HA 0.544 5.048 4.470 0.057 0.000 0.276 101 S C 1.182 175.836 174.600 0.090 0.000 1.179 101 S CA -0.193 58.061 58.200 0.090 0.000 0.992 101 S CB 1.750 64.983 63.200 0.055 0.000 1.030 101 S HN 0.684 nan 8.310 nan 0.000 0.554 102 A N 1.113 123.976 122.820 0.072 0.000 1.902 102 A HA 0.143 4.497 4.320 0.057 0.000 0.217 102 A C 2.374 179.996 177.584 0.062 0.000 1.181 102 A CA 1.862 53.940 52.037 0.069 0.000 0.623 102 A CB -1.729 17.302 19.000 0.051 0.000 0.818 102 A HN 1.363 nan 8.150 nan 0.000 0.443 103 A N -0.429 122.419 122.820 0.047 0.000 1.972 103 A HA -0.152 4.202 4.320 0.057 0.000 0.219 103 A C 1.919 179.533 177.584 0.050 0.000 1.169 103 A CA 1.637 53.699 52.037 0.042 0.000 0.635 103 A CB -0.452 18.562 19.000 0.023 0.000 0.810 103 A HN 0.649 nan 8.150 nan 0.000 0.446 104 E N -0.904 119.319 120.200 0.038 0.000 2.107 104 E HA -0.127 4.257 4.350 0.057 0.000 0.191 104 E C 1.887 178.525 176.600 0.062 0.000 0.982 104 E CA 0.902 57.315 56.400 0.021 0.000 0.809 104 E CB -0.179 29.521 29.700 -0.001 0.000 0.756 104 E HN 0.472 nan 8.360 nan 0.000 0.459 105 L N 1.422 122.709 121.223 0.105 0.000 2.046 105 L HA -0.162 4.212 4.340 0.057 0.000 0.208 105 L C 2.092 178.995 176.870 0.054 0.000 1.077 105 L CA 1.695 56.610 54.840 0.126 0.000 0.747 105 L CB -0.197 41.971 42.059 0.182 0.000 0.896 105 L HN -0.054 nan 8.230 nan 0.000 0.432 106 R N -1.743 118.793 120.500 0.060 0.000 2.081 106 R HA -0.212 4.162 4.340 0.057 0.000 0.235 106 R C 2.269 178.582 176.300 0.021 0.000 1.131 106 R CA 1.457 57.579 56.100 0.036 0.000 0.960 106 R CB -0.680 29.645 30.300 0.042 0.000 0.856 106 R HN 0.490 nan 8.270 nan 0.000 0.436 107 H N 0.466 119.502 119.070 -0.057 0.000 2.319 107 H HA -0.119 4.470 4.556 0.055 0.000 0.297 107 H C 1.941 177.196 175.328 -0.122 0.000 1.097 107 H CA 2.016 58.017 56.048 -0.078 0.000 1.285 107 H CB -0.040 29.677 29.762 -0.076 0.000 1.368 107 H HN -0.087 nan 8.280 nan 0.000 0.495 108 V N 0.319 120.183 119.914 -0.084 0.000 2.261 108 V HA -0.323 3.831 4.120 0.057 0.000 0.246 108 V C 2.523 178.498 176.094 -0.198 0.000 1.047 108 V CA 2.189 64.339 62.300 -0.250 0.000 1.015 108 V CB -0.549 30.919 31.823 -0.593 0.000 0.642 108 V HN 0.484 nan 8.190 nan 0.000 0.446 109 M N 0.482 120.004 119.600 -0.130 0.000 2.080 109 M HA -0.199 4.315 4.480 0.057 0.000 0.260 109 M C 2.467 178.709 176.300 -0.097 0.000 1.068 109 M CA 2.541 57.791 55.300 -0.084 0.000 1.109 109 M CB -0.950 31.630 32.600 -0.033 0.000 1.342 109 M HN 0.639 nan 8.290 nan 0.000 0.405 110 T N -1.546 112.939 114.554 -0.114 0.000 2.788 110 T HA -0.134 4.250 4.350 0.057 0.000 0.268 110 T C 1.365 175.969 174.700 -0.161 0.000 1.044 110 T CA 1.965 63.989 62.100 -0.127 0.000 1.139 110 T CB -0.757 68.030 68.868 -0.134 0.000 0.867 110 T HN 0.487 nan 8.240 nan 0.000 0.454 111 N N 0.408 118.978 118.700 -0.217 0.000 2.188 111 N HA 0.070 4.844 4.740 0.057 0.000 0.184 111 N C 1.519 176.945 175.510 -0.141 0.000 1.018 111 N CA 0.844 53.775 53.050 -0.199 0.000 0.858 111 N CB -0.212 38.134 38.487 -0.235 0.000 0.989 111 N HN 0.207 nan 8.380 nan 0.000 0.426 112 L N -0.121 121.022 121.223 -0.133 0.000 2.465 112 L HA 0.093 4.467 4.340 0.057 0.000 0.224 112 L C 1.335 178.150 176.870 -0.091 0.000 1.145 112 L CA 0.755 55.529 54.840 -0.109 0.000 0.834 112 L CB -0.339 41.662 42.059 -0.097 0.000 0.944 112 L HN 0.286 nan 8.230 nan 0.000 0.451 113 G N -0.519 108.228 108.800 -0.088 0.000 2.136 113 G HA2 -0.311 3.683 3.960 0.057 0.000 0.242 113 G HA3 -0.311 3.683 3.960 0.057 0.000 0.242 113 G C 0.232 175.099 174.900 -0.055 0.000 0.989 113 G CA 0.221 45.279 45.100 -0.071 0.000 0.682 113 G HN 0.328 nan 8.290 nan 0.000 0.522 114 E N 0.812 120.981 120.200 -0.052 0.000 2.313 114 E HA 0.606 4.990 4.350 0.057 0.000 0.276 114 E C 0.871 177.455 176.600 -0.027 0.000 1.031 114 E CA 0.487 56.867 56.400 -0.034 0.000 0.857 114 E CB 0.412 30.096 29.700 -0.025 0.000 1.040 114 E HN 0.719 nan 8.360 nan 0.000 0.408 115 K N 3.302 123.691 120.400 -0.019 0.000 2.451 115 K HA 0.390 4.744 4.320 0.057 0.000 0.280 115 K C -0.344 176.252 176.600 -0.007 0.000 1.020 115 K CA 0.253 56.531 56.287 -0.014 0.000 1.008 115 K CB -0.494 32.000 32.500 -0.010 0.000 0.917 115 K HN 0.496 nan 8.250 nan 0.000 0.478 116 L N -0.848 120.372 121.223 -0.006 0.000 2.371 116 L HA 0.910 5.284 4.340 0.057 0.000 0.262 116 L C -0.015 176.857 176.870 0.004 0.000 1.006 116 L CA -0.365 54.477 54.840 0.002 0.000 0.818 116 L CB 2.194 44.254 42.059 0.002 0.000 1.354 116 L HN 0.770 nan 8.230 nan 0.000 0.415 117 T N -2.935 111.625 114.554 0.010 0.000 2.887 117 T HA 0.469 4.853 4.350 0.057 0.000 0.292 117 T C 0.093 174.803 174.700 0.015 0.000 1.087 117 T CA -0.494 61.612 62.100 0.010 0.000 1.009 117 T CB 1.566 70.439 68.868 0.009 0.000 1.203 117 T HN 0.600 nan 8.240 nan 0.000 0.518 118 D N 0.633 121.042 120.400 0.015 0.000 2.144 118 D HA 0.008 4.682 4.640 0.057 0.000 0.200 118 D C 2.442 178.754 176.300 0.020 0.000 0.978 118 D CA 1.854 55.865 54.000 0.018 0.000 0.833 118 D CB -0.480 40.329 40.800 0.015 0.000 0.961 118 D HN 0.890 nan 8.370 nan 0.000 0.470 119 E N 1.605 121.815 120.200 0.016 0.000 2.077 119 E HA -0.231 4.153 4.350 0.057 0.000 0.193 119 E C 1.784 178.396 176.600 0.019 0.000 0.989 119 E CA 1.643 58.053 56.400 0.016 0.000 0.800 119 E CB -0.999 28.709 29.700 0.012 0.000 0.746 119 E HN 0.680 nan 8.360 nan 0.000 0.452 120 E N 0.035 120.247 120.200 0.020 0.000 2.208 120 E HA -0.067 4.317 4.350 0.057 0.000 0.193 120 E C 2.155 178.775 176.600 0.033 0.000 0.988 120 E CA 1.184 57.598 56.400 0.023 0.000 0.828 120 E CB -0.051 29.662 29.700 0.020 0.000 0.763 120 E HN 0.332 nan 8.360 nan 0.000 0.478 121 V N 2.192 122.129 119.914 0.037 0.000 2.358 121 V HA -0.207 3.947 4.120 0.057 0.000 0.246 121 V C 1.831 177.955 176.094 0.050 0.000 1.047 121 V CA 2.053 64.383 62.300 0.051 0.000 1.035 121 V CB -0.517 31.337 31.823 0.052 0.000 0.658 121 V HN 0.263 nan 8.190 nan 0.000 0.452 122 D N 0.485 120.908 120.400 0.039 0.000 2.123 122 D HA -0.203 4.471 4.640 0.057 0.000 0.196 122 D C 2.221 178.540 176.300 0.033 0.000 0.992 122 D CA 1.796 55.817 54.000 0.035 0.000 0.833 122 D CB -0.230 40.585 40.800 0.026 0.000 0.954 122 D HN 0.776 nan 8.370 nan 0.000 0.455 123 E N 0.161 120.379 120.200 0.029 0.000 2.152 123 E HA -0.121 4.263 4.350 0.057 0.000 0.192 123 E C 2.146 178.763 176.600 0.028 0.000 0.983 123 E CA 0.471 56.886 56.400 0.024 0.000 0.818 123 E CB -0.351 29.360 29.700 0.018 0.000 0.758 123 E HN 0.227 nan 8.360 nan 0.000 0.467 124 M N 0.954 120.576 119.600 0.038 0.000 2.082 124 M HA -0.167 4.347 4.480 0.057 0.000 0.258 124 M C 2.434 178.763 176.300 0.049 0.000 1.071 124 M CA 1.801 57.129 55.300 0.045 0.000 1.103 124 M CB -0.315 32.327 32.600 0.069 0.000 1.307 124 M HN 0.121 nan 8.290 nan 0.000 0.409 125 I N -0.716 119.891 120.570 0.061 0.000 2.179 125 I HA -0.318 3.886 4.170 0.057 0.000 0.242 125 I C 2.618 178.765 176.117 0.050 0.000 1.088 125 I CA 1.336 62.676 61.300 0.068 0.000 1.357 125 I CB -0.505 37.540 38.000 0.075 0.000 1.051 125 I HN 0.309 nan 8.210 nan 0.000 0.409 126 R N 1.464 121.988 120.500 0.039 0.000 2.119 126 R HA -0.283 4.091 4.340 0.057 0.000 0.246 126 R C 2.176 178.490 176.300 0.023 0.000 1.146 126 R CA 2.384 58.502 56.100 0.029 0.000 0.962 126 R CB -0.314 30.000 30.300 0.023 0.000 0.863 126 R HN 0.633 nan 8.270 nan 0.000 0.442 127 E N -0.571 119.640 120.200 0.019 0.000 2.076 127 E HA -0.088 4.296 4.350 0.057 0.000 0.190 127 E C 1.817 178.421 176.600 0.006 0.000 0.979 127 E CA 0.979 57.384 56.400 0.009 0.000 0.807 127 E CB -0.251 29.450 29.700 0.002 0.000 0.761 127 E HN 0.387 nan 8.360 nan 0.000 0.454 128 A N 1.286 124.113 122.820 0.012 0.000 2.016 128 A HA -0.075 4.279 4.320 0.057 0.000 0.217 128 A C 1.083 178.685 177.584 0.029 0.000 1.162 128 A CA 0.895 52.936 52.037 0.007 0.000 0.662 128 A CB -0.359 18.644 19.000 0.006 0.000 0.812 128 A HN 0.322 nan 8.150 nan 0.000 0.450 129 D N -0.044 120.383 120.400 0.044 0.000 2.416 129 D HA 0.296 4.970 4.640 0.057 0.000 0.240 129 D C 0.743 177.069 176.300 0.044 0.000 1.250 129 D CA -0.035 54.001 54.000 0.060 0.000 0.967 129 D CB -0.143 40.696 40.800 0.065 0.000 1.059 129 D HN 0.336 nan 8.370 nan 0.000 0.512 130 I N 1.968 122.564 120.570 0.043 0.000 2.277 130 I HA -0.120 4.084 4.170 0.057 0.000 0.243 130 I C 1.818 177.956 176.117 0.035 0.000 1.094 130 I CA 0.720 62.038 61.300 0.031 0.000 1.393 130 I CB -0.029 37.984 38.000 0.021 0.000 1.078 130 I HN 0.383 nan 8.210 nan 0.000 0.417 131 D N 0.793 121.223 120.400 0.050 0.000 2.363 131 D HA -0.012 4.662 4.640 0.057 0.000 0.226 131 D C 1.572 177.896 176.300 0.039 0.000 1.020 131 D CA 0.805 54.834 54.000 0.048 0.000 0.892 131 D CB -0.400 40.441 40.800 0.068 0.000 0.900 131 D HN 0.341 nan 8.370 nan 0.000 0.531 132 G N 1.620 110.443 108.800 0.039 0.000 2.160 132 G HA2 -0.307 3.687 3.960 0.057 0.000 0.251 132 G HA3 -0.307 3.687 3.960 0.057 0.000 0.251 132 G C 0.489 175.400 174.900 0.019 0.000 1.008 132 G CA 0.545 45.662 45.100 0.027 0.000 0.724 132 G HN 0.559 nan 8.290 nan 0.000 0.514 133 D N -0.603 119.811 120.400 0.023 0.000 2.340 133 D HA 0.333 5.007 4.640 0.057 0.000 0.220 133 D C 1.856 178.150 176.300 -0.010 0.000 1.039 133 D CA 0.681 54.675 54.000 -0.010 0.000 0.866 133 D CB -0.568 40.203 40.800 -0.050 0.000 0.913 133 D HN 1.569 nan 8.370 nan 0.000 0.523 134 G N -0.403 108.410 108.800 0.022 0.000 2.176 134 G HA2 -0.265 3.729 3.960 0.057 0.000 0.253 134 G HA3 -0.265 3.729 3.960 0.057 0.000 0.253 134 G C 0.078 175.010 174.900 0.054 0.000 0.979 134 G CA 0.296 45.413 45.100 0.029 0.000 0.641 134 G HN 0.506 nan 8.290 nan 0.000 0.530 135 Q N -1.335 118.516 119.800 0.084 0.000 2.605 135 Q HA 0.663 5.037 4.340 0.057 0.000 0.296 135 Q C -0.955 175.177 176.000 0.220 0.000 1.056 135 Q CA -1.004 54.890 55.803 0.152 0.000 0.778 135 Q CB 2.796 31.638 28.738 0.174 0.000 1.497 135 Q HN 0.225 nan 8.270 nan 0.000 0.443 136 V N 2.897 122.967 119.914 0.260 0.000 2.328 136 V HA 0.189 4.343 4.120 0.057 0.000 0.278 136 V C -0.185 176.123 176.094 0.357 0.000 1.021 136 V CA -0.815 61.649 62.300 0.273 0.000 0.838 136 V CB 0.585 32.556 31.823 0.247 0.000 0.999 136 V HN 0.726 nan 8.190 nan 0.000 0.447 137 N N 3.522 122.391 118.700 0.280 0.000 2.364 137 N HA 0.067 4.841 4.740 0.057 0.000 0.264 137 N C 0.997 176.530 175.510 0.038 0.000 1.263 137 N CA -0.440 52.683 53.050 0.121 0.000 0.959 137 N CB 0.458 38.927 38.487 -0.031 0.000 1.204 137 N HN 0.505 nan 8.380 nan 0.000 0.550 138 Y N -0.218 119.799 120.300 -0.472 0.000 2.114 138 Y HA -0.254 4.326 4.550 0.051 0.000 0.282 138 Y C 1.815 177.535 175.900 -0.301 0.000 1.165 138 Y CA 2.166 59.750 58.100 -0.860 0.000 1.148 138 Y CB 0.037 37.943 38.460 -0.922 0.000 0.972 138 Y HN 0.674 nan 8.280 nan 0.000 0.504 139 E N -0.087 119.994 120.200 -0.199 0.000 2.085 139 E HA -0.248 4.136 4.350 0.057 0.000 0.194 139 E C 1.919 178.431 176.600 -0.147 0.000 0.994 139 E CA 1.701 58.005 56.400 -0.161 0.000 0.801 139 E CB -0.312 29.360 29.700 -0.046 0.000 0.743 139 E HN 0.670 nan 8.360 nan 0.000 0.453 140 E N 0.409 120.571 120.200 -0.064 0.000 2.107 140 E HA -0.125 4.259 4.350 0.057 0.000 0.191 140 E C 1.801 178.377 176.600 -0.041 0.000 0.982 140 E CA 0.526 56.911 56.400 -0.024 0.000 0.809 140 E CB -0.205 29.523 29.700 0.046 0.000 0.756 140 E HN 0.175 nan 8.360 nan 0.000 0.459 141 F N 1.378 121.221 119.950 -0.179 0.000 2.091 141 F HA -0.286 4.269 4.527 0.046 0.000 0.299 141 F C 2.090 177.733 175.800 -0.262 0.000 1.103 141 F CA 1.227 59.115 58.000 -0.186 0.000 1.228 141 F CB -0.149 38.796 39.000 -0.091 0.000 0.984 141 F HN -0.188 nan 8.300 nan 0.000 0.477 142 V N 0.201 119.948 119.914 -0.279 0.000 2.282 142 V HA -0.390 3.764 4.120 0.057 0.000 0.249 142 V C 2.295 178.234 176.094 -0.258 0.000 1.057 142 V CA 2.375 64.489 62.300 -0.310 0.000 1.032 142 V CB -0.939 30.679 31.823 -0.342 0.000 0.645 142 V HN 0.351 nan 8.190 nan 0.000 0.447 143 Q N -0.950 118.728 119.800 -0.205 0.000 2.050 143 Q HA -0.202 4.172 4.340 0.057 0.000 0.202 143 Q C 2.232 178.118 176.000 -0.189 0.000 0.980 143 Q CA 2.073 57.782 55.803 -0.157 0.000 0.840 143 Q CB -0.448 28.225 28.738 -0.108 0.000 0.898 143 Q HN 0.612 nan 8.270 nan 0.000 0.424 144 M N -1.034 118.418 119.600 -0.247 0.000 2.144 144 M HA -0.169 4.345 4.480 0.057 0.000 0.260 144 M C 0.879 176.967 176.300 -0.354 0.000 1.067 144 M CA 1.300 56.427 55.300 -0.288 0.000 1.095 144 M CB 0.170 32.558 32.600 -0.354 0.000 1.365 144 M HN 0.249 nan 8.290 nan 0.000 0.406 145 M N 0.397 119.715 119.600 -0.470 0.000 2.637 145 M HA 0.152 4.666 4.480 0.057 0.000 0.286 145 M C -0.580 175.596 176.300 -0.205 0.000 1.246 145 M CA 0.103 55.172 55.300 -0.384 0.000 0.978 145 M CB 0.390 32.657 32.600 -0.556 0.000 1.417 145 M HN -0.039 nan 8.290 nan 0.000 0.487 146 T N 0.000 114.453 114.554 -0.168 0.000 3.816 146 T HA 0.000 4.384 4.350 0.057 0.000 0.228 146 T CA 0.000 62.037 62.100 -0.104 0.000 1.349 146 T CB 0.000 68.809 68.868 -0.098 0.000 0.612 146 T HN 0.000 nan 8.240 nan 0.000 0.658