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 2wch_1_A DATA FIRST_RESID 1 DATA SEQUENCE TAEVMSHVTA HFGKTLEEcR EESGLSVDIL DEFKHFWSDD FDVVHRELGc DATA SEQUENCE AIIcMSNKFS LMDDDVRMHH VNMDEYIKSF PNGQVLAEKM VKLIHNcEKQ DATA SEQUENCE FDTETDDcTR VVKVAAcFKE DSRKEGIAPE VAMVEAVIEK Y VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.659 174.700 -0.068 0.000 1.109 1 T CA 0.000 62.076 62.100 -0.040 0.000 1.349 1 T CB 0.000 68.849 68.868 -0.032 0.000 0.612 2 A N 0.244 123.009 122.820 -0.092 0.000 1.933 2 A HA 0.019 4.303 4.320 -0.059 0.000 0.218 2 A C 2.079 179.599 177.584 -0.106 0.000 1.175 2 A CA 2.126 54.076 52.037 -0.145 0.000 0.628 2 A CB -1.022 17.884 19.000 -0.157 0.000 0.814 2 A HN 0.962 nan 8.150 nan 0.000 0.444 3 E N -0.223 119.950 120.200 -0.044 0.000 2.047 3 E HA -0.127 4.187 4.350 -0.059 0.000 0.191 3 E C 1.915 178.568 176.600 0.088 0.000 0.987 3 E CA 1.381 57.798 56.400 0.029 0.000 0.799 3 E CB -0.115 29.611 29.700 0.043 0.000 0.752 3 E HN 0.342 nan 8.360 nan 0.000 0.449 4 V N 1.068 120.984 119.914 0.003 0.000 2.332 4 V HA -0.297 3.787 4.120 -0.059 0.000 0.248 4 V C 2.444 178.511 176.094 -0.045 0.000 1.055 4 V CA 1.985 64.268 62.300 -0.029 0.000 1.038 4 V CB -0.459 31.342 31.823 -0.037 0.000 0.651 4 V HN 0.390 nan 8.190 nan 0.000 0.450 5 M N 0.125 119.691 119.600 -0.056 0.000 2.296 5 M HA -0.104 4.340 4.480 -0.059 0.000 0.265 5 M C 2.175 178.431 176.300 -0.073 0.000 1.064 5 M CA 1.644 56.904 55.300 -0.065 0.000 1.109 5 M CB -0.458 32.055 32.600 -0.146 0.000 1.396 5 M HN 0.287 nan 8.290 nan 0.000 0.430 6 S N -0.622 115.032 115.700 -0.077 0.000 2.368 6 S HA -0.150 4.285 4.470 -0.059 0.000 0.224 6 S C 1.686 176.236 174.600 -0.084 0.000 1.029 6 S CA 1.494 59.650 58.200 -0.074 0.000 0.988 6 S CB -0.657 62.492 63.200 -0.084 0.000 0.838 6 S HN 0.608 nan 8.310 nan 0.000 0.462 7 H N 0.829 119.806 119.070 -0.155 0.000 2.321 7 H HA 0.018 4.539 4.556 -0.058 0.000 0.300 7 H C 2.168 177.155 175.328 -0.568 0.000 1.087 7 H CA 1.384 57.290 56.048 -0.236 0.000 1.319 7 H CB -0.698 28.954 29.762 -0.183 0.000 1.379 7 H HN 0.120 nan 8.280 nan 0.000 0.501 8 V N 0.154 119.682 119.914 -0.642 0.000 2.252 8 V HA -0.317 3.767 4.120 -0.059 0.000 0.249 8 V C 2.289 178.355 176.094 -0.046 0.000 1.056 8 V CA 2.452 64.367 62.300 -0.643 0.000 1.022 8 V CB -0.829 30.781 31.823 -0.356 0.000 0.641 8 V HN 0.537 nan 8.190 nan 0.000 0.445 9 T N 0.275 114.899 114.554 0.117 0.000 2.708 9 T HA -0.151 4.164 4.350 -0.059 0.000 0.266 9 T C 2.078 176.970 174.700 0.321 0.000 1.037 9 T CA 1.603 63.920 62.100 0.361 0.000 1.146 9 T CB -0.508 68.675 68.868 0.526 0.000 0.865 9 T HN 0.579 nan 8.240 nan 0.000 0.435 10 A N 1.331 124.258 122.820 0.178 0.000 1.908 10 A HA -0.232 4.052 4.320 -0.059 0.000 0.218 10 A C 2.195 179.909 177.584 0.216 0.000 1.181 10 A CA 1.928 54.059 52.037 0.157 0.000 0.627 10 A CB -0.906 18.117 19.000 0.038 0.000 0.818 10 A HN 0.678 nan 8.150 nan 0.000 0.445 11 H N -2.232 116.944 119.070 0.177 0.000 2.317 11 H HA -0.092 4.439 4.556 -0.042 0.000 0.304 11 H C 2.015 177.501 175.328 0.263 0.000 1.067 11 H CA 1.729 57.946 56.048 0.283 0.000 1.352 11 H CB -0.385 29.662 29.762 0.474 0.000 1.398 11 H HN 0.441 nan 8.280 nan 0.000 0.510 12 F N 1.568 121.587 119.950 0.116 0.000 2.120 12 F HA -0.139 4.372 4.527 -0.027 0.000 0.300 12 F C 2.558 178.266 175.800 -0.153 0.000 1.095 12 F CA 1.889 59.865 58.000 -0.039 0.000 1.249 12 F CB -0.700 38.265 39.000 -0.058 0.000 0.995 12 F HN 0.212 nan 8.300 nan 0.000 0.480 13 G N -0.209 108.529 108.800 -0.103 0.000 2.498 13 G HA2 -0.250 3.674 3.960 -0.059 0.000 0.219 13 G HA3 -0.250 3.674 3.960 -0.059 0.000 0.219 13 G C 1.574 176.395 174.900 -0.132 0.000 1.119 13 G CA 0.510 45.486 45.100 -0.208 0.000 0.766 13 G HN 0.370 nan 8.290 nan 0.000 0.552 14 K N 0.340 120.688 120.400 -0.087 0.000 2.555 14 K HA -0.018 4.266 4.320 -0.059 0.000 0.193 14 K C 2.136 178.660 176.600 -0.126 0.000 1.032 14 K CA 1.230 57.475 56.287 -0.071 0.000 1.004 14 K CB 0.069 32.537 32.500 -0.054 0.000 0.804 14 K HN 0.460 nan 8.250 nan 0.000 0.496 15 T N -1.969 112.451 114.554 -0.223 0.000 3.069 15 T HA 0.069 4.384 4.350 -0.059 0.000 0.252 15 T C 1.535 176.077 174.700 -0.263 0.000 1.053 15 T CA -0.291 61.640 62.100 -0.281 0.000 0.964 15 T CB 0.073 68.686 68.868 -0.425 0.000 1.005 15 T HN -0.000 nan 8.240 nan 0.000 0.532 16 L N 1.835 122.919 121.223 -0.233 0.000 2.017 16 L HA 0.040 4.345 4.340 -0.059 0.000 0.208 16 L C 2.371 179.194 176.870 -0.078 0.000 1.073 16 L CA 1.882 56.639 54.840 -0.139 0.000 0.745 16 L CB -0.681 41.365 42.059 -0.022 0.000 0.894 16 L HN 0.067 nan 8.230 nan 0.000 0.432 17 E N 0.330 120.491 120.200 -0.065 0.000 2.110 17 E HA -0.250 4.064 4.350 -0.059 0.000 0.193 17 E C 2.000 178.565 176.600 -0.058 0.000 0.988 17 E CA 1.494 57.867 56.400 -0.045 0.000 0.804 17 E CB -0.250 29.430 29.700 -0.034 0.000 0.745 17 E HN 0.835 nan 8.360 nan 0.000 0.458 18 E N -0.654 119.495 120.200 -0.085 0.000 2.427 18 E HA -0.064 4.251 4.350 -0.059 0.000 0.196 18 E C 1.426 177.973 176.600 -0.089 0.000 1.028 18 E CA 0.607 56.954 56.400 -0.087 0.000 0.864 18 E CB -0.124 29.510 29.700 -0.109 0.000 0.813 18 E HN 0.066 nan 8.360 nan 0.000 0.514 19 c N 0.729 119.272 118.600 -0.094 0.000 2.906 19 c HA 0.318 4.852 4.570 -0.059 0.000 0.274 19 c C 2.262 176.326 174.090 -0.043 0.000 1.257 19 c CA -0.431 55.850 56.329 -0.081 0.000 1.695 19 c CB -0.842 41.601 42.510 -0.112 0.000 1.958 19 c HN 0.410 nan 8.230 nan 0.000 0.619 20 R N 1.166 121.646 120.500 -0.032 0.000 2.066 20 R HA -0.138 4.166 4.340 -0.059 0.000 0.232 20 R C 2.108 178.401 176.300 -0.012 0.000 1.131 20 R CA 1.376 57.468 56.100 -0.013 0.000 0.955 20 R CB -0.222 30.073 30.300 -0.009 0.000 0.851 20 R HN 0.597 nan 8.270 nan 0.000 0.432 21 E N 1.135 121.324 120.200 -0.018 0.000 2.077 21 E HA -0.224 4.090 4.350 -0.059 0.000 0.193 21 E C 1.833 178.425 176.600 -0.013 0.000 0.989 21 E CA 1.652 58.043 56.400 -0.015 0.000 0.800 21 E CB 0.129 29.817 29.700 -0.019 0.000 0.746 21 E HN 0.454 nan 8.360 nan 0.000 0.452 22 E N -0.156 120.033 120.200 -0.018 0.000 2.285 22 E HA -0.095 4.219 4.350 -0.059 0.000 0.194 22 E C 1.754 178.351 176.600 -0.004 0.000 0.997 22 E CA 1.210 57.601 56.400 -0.014 0.000 0.845 22 E CB 0.089 29.776 29.700 -0.022 0.000 0.782 22 E HN 0.208 nan 8.360 nan 0.000 0.491 23 S N -0.372 115.328 115.700 -0.000 0.000 2.524 23 S HA 0.287 4.721 4.470 -0.059 0.000 0.216 23 S C 1.716 176.327 174.600 0.020 0.000 0.987 23 S CA 0.212 58.420 58.200 0.014 0.000 0.909 23 S CB 0.337 63.551 63.200 0.024 0.000 0.781 23 S HN 0.534 nan 8.310 nan 0.000 0.521 24 G N 0.950 109.756 108.800 0.011 0.000 2.155 24 G HA2 -0.253 3.671 3.960 -0.059 0.000 0.257 24 G HA3 -0.253 3.671 3.960 -0.059 0.000 0.257 24 G C -0.094 174.811 174.900 0.008 0.000 0.983 24 G CA 0.328 45.434 45.100 0.010 0.000 0.676 24 G HN 0.674 nan 8.290 nan 0.000 0.528 25 L N 2.917 124.148 121.223 0.014 0.000 2.404 25 L HA 0.592 4.896 4.340 -0.059 0.000 0.277 25 L C 0.902 177.774 176.870 0.002 0.000 1.184 25 L CA -0.259 54.590 54.840 0.015 0.000 1.013 25 L CB 0.037 42.126 42.059 0.050 0.000 1.318 25 L HN 0.191 nan 8.230 nan 0.000 0.435 26 S N 2.527 118.217 115.700 -0.016 0.000 2.566 26 S HA 0.009 4.444 4.470 -0.059 0.000 0.280 26 S C 1.578 176.172 174.600 -0.011 0.000 1.343 26 S CA -0.447 57.743 58.200 -0.016 0.000 1.036 26 S CB 1.202 64.387 63.200 -0.025 0.000 0.866 26 S HN 0.471 nan 8.310 nan 0.000 0.526 27 V N 1.493 121.403 119.914 -0.008 0.000 2.594 27 V HA -0.147 3.937 4.120 -0.059 0.000 0.253 27 V C 1.706 177.793 176.094 -0.011 0.000 1.069 27 V CA 1.669 63.965 62.300 -0.007 0.000 1.082 27 V CB -0.552 31.265 31.823 -0.010 0.000 0.680 27 V HN 0.748 nan 8.190 nan 0.000 0.469 28 D N -0.343 120.049 120.400 -0.012 0.000 2.348 28 D HA 0.019 4.624 4.640 -0.059 0.000 0.216 28 D C 1.927 178.225 176.300 -0.003 0.000 0.970 28 D CA 0.874 54.868 54.000 -0.008 0.000 0.889 28 D CB 0.261 41.057 40.800 -0.008 0.000 0.912 28 D HN 0.434 nan 8.370 nan 0.000 0.524 29 I N -0.332 120.224 120.570 -0.025 0.000 2.429 29 I HA -0.047 4.088 4.170 -0.059 0.000 0.247 29 I C 0.389 176.588 176.117 0.138 0.000 1.099 29 I CA 0.377 61.657 61.300 -0.033 0.000 1.422 29 I CB 0.477 38.336 38.000 -0.234 0.000 1.112 29 I HN -0.108 nan 8.210 nan 0.000 0.430 30 L N 0.348 121.613 121.223 0.070 0.000 2.482 30 L HA 0.268 4.573 4.340 -0.059 0.000 0.269 30 L C 0.025 176.891 176.870 -0.006 0.000 0.967 30 L CA -0.064 54.789 54.840 0.021 0.000 0.851 30 L CB 1.277 43.331 42.059 -0.008 0.000 1.242 30 L HN -0.070 nan 8.230 nan 0.000 0.404 31 D N 1.996 122.369 120.400 -0.044 0.000 2.144 31 D HA 0.018 4.623 4.640 -0.059 0.000 0.207 31 D C -0.370 175.928 176.300 -0.004 0.000 0.970 31 D CA 0.992 54.971 54.000 -0.034 0.000 0.853 31 D CB 0.823 41.580 40.800 -0.072 0.000 1.007 31 D HN 0.496 nan 8.370 nan 0.000 0.469 32 E N -0.267 119.931 120.200 -0.003 0.000 2.248 32 E HA 0.097 4.411 4.350 -0.059 0.000 0.267 32 E C 0.087 176.740 176.600 0.089 0.000 0.877 32 E CA -0.776 55.658 56.400 0.057 0.000 0.759 32 E CB 1.564 31.293 29.700 0.048 0.000 1.182 32 E HN 0.010 nan 8.360 nan 0.000 0.418 33 F N 3.627 123.587 119.950 0.018 0.000 2.202 33 F HA -0.208 4.288 4.527 -0.053 0.000 0.301 33 F C 2.133 177.986 175.800 0.089 0.000 1.082 33 F CA 1.843 59.864 58.000 0.034 0.000 1.313 33 F CB 0.171 39.203 39.000 0.053 0.000 1.024 33 F HN 0.436 nan 8.300 nan 0.000 0.495 34 K N -1.052 119.454 120.400 0.177 0.000 2.211 34 K HA -0.314 3.970 4.320 -0.059 0.000 0.204 34 K C 1.846 178.520 176.600 0.124 0.000 1.047 34 K CA 2.086 58.489 56.287 0.193 0.000 0.935 34 K CB -1.088 31.530 32.500 0.196 0.000 0.728 34 K HN 0.383 nan 8.250 nan 0.000 0.452 35 H N 0.328 119.333 119.070 -0.107 0.000 2.518 35 H HA -0.106 4.413 4.556 -0.062 0.000 0.289 35 H C 1.527 176.629 175.328 -0.377 0.000 1.051 35 H CA 1.189 57.123 56.048 -0.191 0.000 1.280 35 H CB -0.327 29.285 29.762 -0.251 0.000 1.380 35 H HN 0.370 nan 8.280 nan 0.000 0.566 36 F N -0.362 119.120 119.950 -0.780 0.000 2.106 36 F HA -0.332 4.160 4.527 -0.058 0.000 0.299 36 F C 1.252 176.747 175.800 -0.508 0.000 1.082 36 F CA 2.034 59.517 58.000 -0.862 0.000 1.244 36 F CB -0.495 37.816 39.000 -1.148 0.000 0.997 36 F HN 0.223 nan 8.300 nan 0.000 0.486 37 W N 0.303 121.560 121.300 -0.071 0.000 3.139 37 W HA 0.205 4.829 4.660 -0.061 0.000 0.260 37 W C 1.442 177.878 176.519 -0.138 0.000 1.312 37 W CA 0.355 57.665 57.345 -0.058 0.000 1.606 37 W CB -0.470 29.025 29.460 0.059 0.000 1.118 37 W HN -0.149 nan 8.180 nan 0.000 0.675 38 S N 1.043 116.707 115.700 -0.061 0.000 2.562 38 S HA -0.068 4.366 4.470 -0.059 0.000 0.281 38 S C 1.237 175.801 174.600 -0.059 0.000 1.333 38 S CA -0.260 57.889 58.200 -0.085 0.000 1.052 38 S CB 0.701 63.711 63.200 -0.317 0.000 0.884 38 S HN 0.067 nan 8.310 nan 0.000 0.506 39 D N 2.118 122.516 120.400 -0.002 0.000 2.190 39 D HA -0.101 4.503 4.640 -0.059 0.000 0.200 39 D C 0.810 177.101 176.300 -0.016 0.000 0.992 39 D CA 1.435 55.433 54.000 -0.004 0.000 0.854 39 D CB -0.040 40.768 40.800 0.015 0.000 0.936 39 D HN 0.663 nan 8.370 nan 0.000 0.462 40 D N -1.124 119.281 120.400 0.008 0.000 2.363 40 D HA -0.009 4.595 4.640 -0.059 0.000 0.214 40 D C -0.093 176.247 176.300 0.068 0.000 1.093 40 D CA -0.261 53.767 54.000 0.046 0.000 0.837 40 D CB 0.347 41.219 40.800 0.120 0.000 0.948 40 D HN 0.123 nan 8.370 nan 0.000 0.507 41 F N 2.707 122.520 119.950 -0.228 0.000 2.385 41 F HA 0.207 4.701 4.527 -0.054 0.000 0.360 41 F C -0.149 175.518 175.800 -0.221 0.000 1.122 41 F CA -1.021 56.832 58.000 -0.246 0.000 1.090 41 F CB 0.789 39.456 39.000 -0.556 0.000 1.150 41 F HN -0.308 nan 8.300 nan 0.000 0.472 42 D N 5.675 125.609 120.400 -0.777 0.000 2.277 42 D HA 0.169 4.773 4.640 -0.059 0.000 0.249 42 D C -0.416 175.268 176.300 -1.026 0.000 1.134 42 D CA 0.001 53.576 54.000 -0.707 0.000 0.863 42 D CB 2.259 42.803 40.800 -0.427 0.000 1.143 42 D HN 0.212 nan 8.370 nan 0.000 0.458 43 V N 3.673 123.202 119.914 -0.641 0.000 2.313 43 V HA 0.058 4.142 4.120 -0.059 0.000 0.252 43 V C 1.292 177.231 176.094 -0.259 0.000 1.112 43 V CA -0.030 62.035 62.300 -0.392 0.000 0.984 43 V CB 0.473 32.127 31.823 -0.281 0.000 1.157 43 V HN 0.551 nan 8.190 nan 0.000 0.493 44 V N 0.726 120.487 119.914 -0.255 0.000 3.213 44 V HA 0.332 4.417 4.120 -0.059 0.000 0.260 44 V C 0.530 176.481 176.094 -0.238 0.000 1.663 44 V CA -0.105 62.032 62.300 -0.271 0.000 1.026 44 V CB -0.498 31.100 31.823 -0.375 0.000 0.874 44 V HN 0.675 nan 8.190 nan 0.000 0.410 45 H N 1.653 120.689 119.070 -0.056 0.000 2.803 45 H HA 0.482 5.005 4.556 -0.056 0.000 0.330 45 H C 1.445 176.781 175.328 0.013 0.000 1.057 45 H CA 0.715 56.757 56.048 -0.010 0.000 1.458 45 H CB 1.213 30.992 29.762 0.028 0.000 1.470 45 H HN 0.257 nan 8.280 nan 0.000 0.560 46 R N 2.387 122.950 120.500 0.105 0.000 2.103 46 R HA -0.243 4.061 4.340 -0.059 0.000 0.242 46 R C 1.021 177.382 176.300 0.102 0.000 1.142 46 R CA 2.071 58.216 56.100 0.076 0.000 0.960 46 R CB 0.080 30.410 30.300 0.050 0.000 0.858 46 R HN 0.731 nan 8.270 nan 0.000 0.439 47 E N 0.436 120.712 120.200 0.127 0.000 2.160 47 E HA -0.221 4.094 4.350 -0.059 0.000 0.195 47 E C 1.747 178.419 176.600 0.121 0.000 0.991 47 E CA 1.250 57.709 56.400 0.099 0.000 0.810 47 E CB -0.224 29.520 29.700 0.073 0.000 0.742 47 E HN 0.249 nan 8.360 nan 0.000 0.466 48 L N 0.235 121.564 121.223 0.177 0.000 2.093 48 L HA 0.050 4.354 4.340 -0.059 0.000 0.208 48 L C 2.079 179.061 176.870 0.187 0.000 1.085 48 L CA 2.130 57.102 54.840 0.218 0.000 0.755 48 L CB -0.940 41.306 42.059 0.312 0.000 0.904 48 L HN 0.139 nan 8.230 nan 0.000 0.435 49 G N -1.090 107.795 108.800 0.142 0.000 2.418 49 G HA2 -0.271 3.653 3.960 -0.059 0.000 0.217 49 G HA3 -0.271 3.653 3.960 -0.059 0.000 0.217 49 G C 1.579 176.532 174.900 0.088 0.000 1.158 49 G CA 1.037 46.200 45.100 0.104 0.000 0.771 49 G HN 0.534 nan 8.290 nan 0.000 0.545 50 c N 0.928 119.574 118.600 0.076 0.000 2.429 50 c HA 0.167 4.701 4.570 -0.059 0.000 0.277 50 c C 3.539 177.661 174.090 0.053 0.000 1.262 50 c CA 0.757 57.119 56.329 0.055 0.000 1.733 50 c CB -1.006 41.529 42.510 0.042 0.000 2.010 50 c HN 0.577 nan 8.230 nan 0.000 0.483 51 A N 0.607 123.470 122.820 0.072 0.000 1.883 51 A HA -0.158 4.126 4.320 -0.059 0.000 0.217 51 A C 2.015 179.634 177.584 0.058 0.000 1.186 51 A CA 1.758 53.830 52.037 0.058 0.000 0.624 51 A CB -0.637 18.417 19.000 0.091 0.000 0.822 51 A HN 0.609 nan 8.150 nan 0.000 0.444 52 I N -0.417 120.232 120.570 0.132 0.000 2.286 52 I HA -0.256 3.879 4.170 -0.059 0.000 0.248 52 I C 2.228 178.428 176.117 0.138 0.000 1.115 52 I CA 1.170 62.581 61.300 0.186 0.000 1.392 52 I CB -0.309 37.827 38.000 0.226 0.000 1.065 52 I HN 0.326 nan 8.210 nan 0.000 0.418 53 I N -0.061 120.559 120.570 0.084 0.000 2.179 53 I HA -0.370 3.765 4.170 -0.059 0.000 0.242 53 I C 2.870 178.999 176.117 0.020 0.000 1.088 53 I CA 1.212 62.546 61.300 0.057 0.000 1.357 53 I CB -0.547 37.478 38.000 0.042 0.000 1.051 53 I HN 0.433 nan 8.210 nan 0.000 0.409 54 c N 1.211 119.804 118.600 -0.011 0.000 2.398 54 c HA -0.225 4.309 4.570 -0.059 0.000 0.276 54 c C 2.929 176.940 174.090 -0.132 0.000 1.222 54 c CA 1.337 57.626 56.329 -0.066 0.000 1.746 54 c CB -0.714 41.755 42.510 -0.068 0.000 2.039 54 c HN 0.425 nan 8.230 nan 0.000 0.470 55 M N 0.406 119.909 119.600 -0.162 0.000 2.099 55 M HA -0.106 4.339 4.480 -0.059 0.000 0.262 55 M C 2.483 178.677 176.300 -0.177 0.000 1.067 55 M CA 2.052 57.136 55.300 -0.360 0.000 1.124 55 M CB -0.507 31.695 32.600 -0.663 0.000 1.353 55 M HN 0.363 nan 8.290 nan 0.000 0.410 56 S N 0.756 116.532 115.700 0.127 0.000 2.370 56 S HA -0.125 4.310 4.470 -0.059 0.000 0.226 56 S C 1.606 176.260 174.600 0.090 0.000 1.033 56 S CA 1.274 59.635 58.200 0.269 0.000 1.011 56 S CB -0.526 62.798 63.200 0.206 0.000 0.852 56 S HN 0.438 nan 8.310 nan 0.000 0.457 57 N N 1.041 119.737 118.700 -0.008 0.000 2.309 57 N HA -0.004 4.700 4.740 -0.059 0.000 0.182 57 N C 1.455 176.889 175.510 -0.128 0.000 1.018 57 N CA 0.646 53.670 53.050 -0.043 0.000 0.876 57 N CB -0.159 38.302 38.487 -0.044 0.000 0.972 57 N HN 0.240 nan 8.380 nan 0.000 0.434 58 K N 0.271 120.511 120.400 -0.266 0.000 2.103 58 K HA -0.060 4.225 4.320 -0.059 0.000 0.207 58 K C 1.065 177.356 176.600 -0.515 0.000 1.048 58 K CA 0.925 56.916 56.287 -0.493 0.000 0.930 58 K CB -0.444 31.553 32.500 -0.838 0.000 0.716 58 K HN 0.262 nan 8.250 nan 0.000 0.444 59 F N 0.694 120.582 119.950 -0.103 0.000 2.653 59 F HA 0.182 4.677 4.527 -0.053 0.000 0.304 59 F C 0.362 176.090 175.800 -0.121 0.000 1.092 59 F CA -0.447 57.483 58.000 -0.116 0.000 1.279 59 F CB -0.159 38.708 39.000 -0.221 0.000 1.044 59 F HN -0.198 nan 8.300 nan 0.000 0.564 60 S N 0.650 116.366 115.700 0.026 0.000 3.641 60 S HA -0.210 4.225 4.470 -0.059 0.000 0.346 60 S C 1.069 175.648 174.600 -0.034 0.000 1.074 60 S CA 0.429 58.614 58.200 -0.025 0.000 1.026 60 S CB -1.947 61.206 63.200 -0.079 0.000 0.908 60 S HN 0.447 nan 8.310 nan 0.000 0.479 61 L N -1.019 120.226 121.223 0.037 0.000 2.558 61 L HA 0.244 4.548 4.340 -0.059 0.000 0.225 61 L C 0.988 177.917 176.870 0.098 0.000 1.128 61 L CA 0.665 55.529 54.840 0.040 0.000 0.868 61 L CB -0.102 41.963 42.059 0.010 0.000 1.006 61 L HN 0.432 nan 8.230 nan 0.000 0.454 62 M N -0.777 118.887 119.600 0.106 0.000 2.535 62 M HA 0.309 4.753 4.480 -0.059 0.000 0.314 62 M C -0.826 175.568 176.300 0.156 0.000 1.153 62 M CA -0.501 54.876 55.300 0.129 0.000 0.924 62 M CB 2.607 35.261 32.600 0.089 0.000 1.710 62 M HN -0.177 nan 8.290 nan 0.000 0.451 63 D N 0.946 121.446 120.400 0.166 0.000 2.506 63 D HA 0.110 4.715 4.640 -0.059 0.000 0.272 63 D C 0.372 176.727 176.300 0.091 0.000 1.214 63 D CA 0.048 54.142 54.000 0.155 0.000 1.067 63 D CB 1.019 41.871 40.800 0.087 0.000 1.117 63 D HN 0.658 nan 8.370 nan 0.000 0.578 64 D N -0.700 119.742 120.400 0.070 0.000 2.363 64 D HA -0.129 4.475 4.640 -0.059 0.000 0.220 64 D C 0.359 176.684 176.300 0.041 0.000 0.994 64 D CA 0.237 54.267 54.000 0.049 0.000 0.890 64 D CB -0.054 40.770 40.800 0.040 0.000 0.906 64 D HN 0.309 nan 8.370 nan 0.000 0.530 65 D N 0.480 120.906 120.400 0.044 0.000 2.325 65 D HA -0.032 4.572 4.640 -0.059 0.000 0.225 65 D C 1.026 177.357 176.300 0.051 0.000 1.096 65 D CA -0.446 53.579 54.000 0.042 0.000 0.844 65 D CB -0.092 40.731 40.800 0.039 0.000 0.925 65 D HN 0.018 nan 8.370 nan 0.000 0.513 66 V N -0.993 118.955 119.914 0.055 0.000 4.935 66 V HA -0.333 3.751 4.120 -0.059 0.000 0.273 66 V C 0.341 176.475 176.094 0.067 0.000 0.517 66 V CA 1.135 63.469 62.300 0.058 0.000 0.745 66 V CB -2.516 29.336 31.823 0.048 0.000 0.647 66 V HN 0.390 nan 8.190 nan 0.000 1.220 67 R N -0.676 119.872 120.500 0.080 0.000 2.892 67 R HA 0.763 5.068 4.340 -0.059 0.000 0.265 67 R C 0.150 176.518 176.300 0.114 0.000 1.025 67 R CA -1.005 55.153 56.100 0.096 0.000 0.982 67 R CB 1.482 31.848 30.300 0.110 0.000 1.185 67 R HN 0.420 nan 8.270 nan 0.000 0.484 68 M N 2.231 121.897 119.600 0.110 0.000 2.245 68 M HA -0.045 4.399 4.480 -0.059 0.000 0.335 68 M C -0.552 175.879 176.300 0.218 0.000 1.155 68 M CA 0.582 55.948 55.300 0.110 0.000 1.055 68 M CB 0.413 33.020 32.600 0.011 0.000 1.670 68 M HN 0.516 nan 8.290 nan 0.000 0.447 69 H N 5.160 124.297 119.070 0.112 0.000 2.761 69 H HA 0.164 4.685 4.556 -0.058 0.000 0.284 69 H C 0.357 175.788 175.328 0.172 0.000 1.105 69 H CA 0.263 56.396 56.048 0.142 0.000 1.352 69 H CB 0.243 30.054 29.762 0.082 0.000 1.423 69 H HN 0.881 nan 8.280 nan 0.000 0.464 70 H N 2.990 122.078 119.070 0.029 0.000 2.321 70 H HA -0.125 4.395 4.556 -0.059 0.000 0.300 70 H C 1.898 177.304 175.328 0.130 0.000 1.087 70 H CA 1.479 57.555 56.048 0.046 0.000 1.319 70 H CB 0.635 30.369 29.762 -0.047 0.000 1.379 70 H HN 0.360 nan 8.280 nan 0.000 0.501 71 V N 1.702 121.818 119.914 0.337 0.000 2.343 71 V HA -0.247 3.837 4.120 -0.059 0.000 0.247 71 V C 1.923 178.166 176.094 0.248 0.000 1.051 71 V CA 1.753 64.219 62.300 0.277 0.000 1.036 71 V CB -0.363 31.614 31.823 0.257 0.000 0.654 71 V HN 0.461 nan 8.190 nan 0.000 0.451 72 N N -0.437 118.452 118.700 0.314 0.000 2.188 72 N HA -0.126 4.578 4.740 -0.059 0.000 0.184 72 N C 1.655 177.232 175.510 0.111 0.000 1.018 72 N CA 1.443 54.513 53.050 0.033 0.000 0.858 72 N CB -0.431 37.857 38.487 -0.332 0.000 0.989 72 N HN 0.444 nan 8.380 nan 0.000 0.426 73 M N 0.976 120.666 119.600 0.149 0.000 2.132 73 M HA -0.107 4.337 4.480 -0.059 0.000 0.263 73 M C 1.515 177.901 176.300 0.143 0.000 1.065 73 M CA 1.574 56.950 55.300 0.127 0.000 1.122 73 M CB -0.443 32.187 32.600 0.049 0.000 1.365 73 M HN 0.036 nan 8.290 nan 0.000 0.411 74 D N -0.483 119.985 120.400 0.113 0.000 2.097 74 D HA -0.194 4.411 4.640 -0.059 0.000 0.195 74 D C 1.714 178.064 176.300 0.084 0.000 0.989 74 D CA 1.802 55.854 54.000 0.087 0.000 0.827 74 D CB -0.040 40.807 40.800 0.078 0.000 0.966 74 D HN 0.609 nan 8.370 nan 0.000 0.456 75 E N -1.179 119.076 120.200 0.091 0.000 2.110 75 E HA -0.205 4.109 4.350 -0.059 0.000 0.193 75 E C 1.768 178.413 176.600 0.075 0.000 0.988 75 E CA 0.720 57.156 56.400 0.060 0.000 0.804 75 E CB -0.234 29.496 29.700 0.051 0.000 0.745 75 E HN 0.453 nan 8.360 nan 0.000 0.458 76 Y N 1.302 121.599 120.300 -0.005 0.000 2.145 76 Y HA -0.190 4.323 4.550 -0.061 0.000 0.286 76 Y C 1.935 177.898 175.900 0.106 0.000 1.145 76 Y CA 1.388 59.491 58.100 0.006 0.000 1.148 76 Y CB -0.145 38.336 38.460 0.034 0.000 0.981 76 Y HN -0.060 nan 8.280 nan 0.000 0.507 77 I N 0.086 120.726 120.570 0.118 0.000 2.286 77 I HA -0.311 3.823 4.170 -0.059 0.000 0.248 77 I C 2.106 178.263 176.117 0.067 0.000 1.115 77 I CA 1.558 62.914 61.300 0.094 0.000 1.392 77 I CB -0.411 37.641 38.000 0.086 0.000 1.065 77 I HN 0.107 nan 8.210 nan 0.000 0.418 78 K N 0.676 121.077 120.400 0.001 0.000 2.360 78 K HA -0.107 4.178 4.320 -0.059 0.000 0.201 78 K C 2.068 178.581 176.600 -0.144 0.000 1.046 78 K CA 1.430 57.690 56.287 -0.045 0.000 0.945 78 K CB -0.167 32.314 32.500 -0.032 0.000 0.750 78 K HN 0.396 nan 8.250 nan 0.000 0.464 79 S N 0.063 115.592 115.700 -0.285 0.000 2.522 79 S HA 0.006 4.440 4.470 -0.059 0.000 0.227 79 S C 0.428 174.545 174.600 -0.804 0.000 0.986 79 S CA -0.037 57.832 58.200 -0.552 0.000 0.929 79 S CB -0.184 62.592 63.200 -0.706 0.000 0.769 79 S HN 0.002 nan 8.310 nan 0.000 0.529 80 F N 2.032 121.806 119.950 -0.295 0.000 2.403 80 F HA 0.566 5.054 4.527 -0.065 0.000 0.326 80 F C -2.392 173.277 175.800 -0.218 0.000 1.081 80 F CA -2.796 55.046 58.000 -0.263 0.000 1.041 80 F CB 0.038 38.901 39.000 -0.229 0.000 1.234 80 F HN -0.141 nan 8.300 nan 0.000 0.503 81 P HA 0.019 nan 4.420 nan 0.000 0.263 81 P C -0.338 176.908 177.300 -0.091 0.000 1.195 81 P CA 0.604 63.643 63.100 -0.101 0.000 0.762 81 P CB 0.183 31.784 31.700 -0.165 0.000 0.799 82 N N 1.605 120.269 118.700 -0.060 0.000 2.782 82 N HA -0.159 4.545 4.740 -0.059 0.000 0.251 82 N C 1.289 176.784 175.510 -0.026 0.000 1.101 82 N CA 1.160 54.185 53.050 -0.042 0.000 0.764 82 N CB -1.606 36.854 38.487 -0.046 0.000 1.122 82 N HN 0.637 nan 8.380 nan 0.000 0.561 83 G N 1.394 110.184 108.800 -0.016 0.000 2.422 83 G HA2 -0.329 3.595 3.960 -0.059 0.000 0.218 83 G HA3 -0.329 3.595 3.960 -0.059 0.000 0.218 83 G C 1.569 176.473 174.900 0.006 0.000 1.146 83 G CA 1.331 46.438 45.100 0.012 0.000 0.769 83 G HN 0.551 nan 8.290 nan 0.000 0.547 84 Q N 0.874 120.670 119.800 -0.006 0.000 2.234 84 Q HA -0.041 4.264 4.340 -0.059 0.000 0.206 84 Q C 2.287 178.290 176.000 0.005 0.000 0.980 84 Q CA 1.568 57.371 55.803 -0.001 0.000 0.869 84 Q CB -1.295 27.439 28.738 -0.008 0.000 0.912 84 Q HN 0.343 nan 8.270 nan 0.000 0.436 85 V N 0.270 120.185 119.914 0.001 0.000 2.809 85 V HA -0.107 3.977 4.120 -0.059 0.000 0.256 85 V C 1.822 177.924 176.094 0.013 0.000 1.080 85 V CA 1.178 63.480 62.300 0.004 0.000 1.102 85 V CB -0.122 31.698 31.823 -0.004 0.000 0.705 85 V HN 0.366 nan 8.190 nan 0.000 0.475 86 L N -0.607 120.628 121.223 0.019 0.000 2.575 86 L HA 0.490 4.795 4.340 -0.059 0.000 0.228 86 L C 2.248 179.148 176.870 0.050 0.000 1.075 86 L CA 1.723 56.585 54.840 0.036 0.000 0.867 86 L CB -0.463 41.616 42.059 0.034 0.000 1.097 86 L HN 0.171 nan 8.230 nan 0.000 0.485 87 A N -0.117 122.727 122.820 0.040 0.000 1.858 87 A HA -0.270 4.015 4.320 -0.059 0.000 0.216 87 A C 2.265 179.875 177.584 0.043 0.000 1.190 87 A CA 1.992 54.056 52.037 0.045 0.000 0.617 87 A CB -0.681 18.342 19.000 0.037 0.000 0.827 87 A HN 0.560 nan 8.150 nan 0.000 0.443 88 E N -0.297 119.925 120.200 0.037 0.000 2.072 88 E HA -0.227 4.087 4.350 -0.059 0.000 0.191 88 E C 2.072 178.700 176.600 0.046 0.000 0.985 88 E CA 1.502 57.923 56.400 0.034 0.000 0.801 88 E CB -0.148 29.570 29.700 0.030 0.000 0.750 88 E HN 0.594 nan 8.360 nan 0.000 0.452 89 K N 0.228 120.662 120.400 0.057 0.000 2.032 89 K HA -0.210 4.074 4.320 -0.059 0.000 0.209 89 K C 2.261 178.933 176.600 0.120 0.000 1.048 89 K CA 1.864 58.197 56.287 0.078 0.000 0.927 89 K CB -0.179 32.362 32.500 0.069 0.000 0.712 89 K HN 0.220 nan 8.250 nan 0.000 0.441 90 M N 0.252 119.932 119.600 0.132 0.000 2.175 90 M HA -0.134 4.310 4.480 -0.059 0.000 0.264 90 M C 1.705 178.071 176.300 0.111 0.000 1.063 90 M CA 1.243 56.666 55.300 0.205 0.000 1.119 90 M CB 0.193 32.909 32.600 0.193 0.000 1.377 90 M HN 0.026 nan 8.290 nan 0.000 0.415 91 V N 0.679 120.611 119.914 0.030 0.000 2.358 91 V HA -0.278 3.806 4.120 -0.059 0.000 0.246 91 V C 2.330 178.406 176.094 -0.030 0.000 1.047 91 V CA 2.042 64.297 62.300 -0.074 0.000 1.035 91 V CB -0.777 30.978 31.823 -0.113 0.000 0.658 91 V HN 0.524 nan 8.190 nan 0.000 0.452 92 K N -0.136 120.292 120.400 0.047 0.000 2.032 92 K HA -0.175 4.109 4.320 -0.059 0.000 0.209 92 K C 2.154 178.860 176.600 0.177 0.000 1.048 92 K CA 1.646 58.004 56.287 0.119 0.000 0.927 92 K CB -0.227 32.336 32.500 0.105 0.000 0.712 92 K HN 0.364 nan 8.250 nan 0.000 0.441 93 L N 0.675 122.014 121.223 0.193 0.000 2.017 93 L HA -0.209 4.095 4.340 -0.059 0.000 0.208 93 L C 2.459 179.503 176.870 0.289 0.000 1.073 93 L CA 1.266 56.264 54.840 0.264 0.000 0.745 93 L CB -0.393 41.887 42.059 0.368 0.000 0.894 93 L HN 0.264 nan 8.230 nan 0.000 0.432 94 I N -1.083 119.614 120.570 0.212 0.000 2.202 94 I HA -0.324 3.810 4.170 -0.059 0.000 0.242 94 I C 2.616 178.802 176.117 0.115 0.000 1.091 94 I CA 1.201 62.547 61.300 0.077 0.000 1.368 94 I CB -0.434 37.467 38.000 -0.164 0.000 1.058 94 I HN 0.299 nan 8.210 nan 0.000 0.410 95 H N 1.395 120.460 119.070 -0.009 0.000 2.289 95 H HA -0.277 4.243 4.556 -0.060 0.000 0.294 95 H C 1.986 177.362 175.328 0.079 0.000 1.095 95 H CA 2.567 58.631 56.048 0.027 0.000 1.256 95 H CB -0.367 29.409 29.762 0.022 0.000 1.359 95 H HN 0.278 nan 8.280 nan 0.000 0.487 96 N N -0.851 117.886 118.700 0.062 0.000 2.166 96 N HA -0.150 4.555 4.740 -0.059 0.000 0.186 96 N C 1.850 177.374 175.510 0.023 0.000 1.019 96 N CA 1.669 54.716 53.050 -0.006 0.000 0.856 96 N CB -0.553 37.975 38.487 0.067 0.000 0.993 96 N HN 0.416 nan 8.380 nan 0.000 0.426 97 c N 0.494 119.165 118.600 0.117 0.000 2.446 97 c HA 0.012 4.546 4.570 -0.059 0.000 0.277 97 c C 2.386 176.606 174.090 0.218 0.000 1.275 97 c CA 0.389 56.836 56.329 0.197 0.000 1.727 97 c CB -1.076 41.603 42.510 0.282 0.000 2.010 97 c HN 0.561 nan 8.230 nan 0.000 0.486 98 E N 0.821 121.108 120.200 0.145 0.000 2.058 98 E HA -0.239 4.075 4.350 -0.059 0.000 0.194 98 E C 2.128 178.765 176.600 0.062 0.000 0.997 98 E CA 1.289 57.769 56.400 0.132 0.000 0.801 98 E CB -0.150 29.607 29.700 0.095 0.000 0.746 98 E HN 0.611 nan 8.360 nan 0.000 0.450 99 K N 0.583 120.954 120.400 -0.049 0.000 2.152 99 K HA -0.202 4.082 4.320 -0.059 0.000 0.206 99 K C 2.136 178.663 176.600 -0.122 0.000 1.048 99 K CA 1.232 57.461 56.287 -0.097 0.000 0.933 99 K CB -0.079 32.323 32.500 -0.163 0.000 0.721 99 K HN 0.179 nan 8.250 nan 0.000 0.447 100 Q N -0.750 118.934 119.800 -0.192 0.000 2.369 100 Q HA -0.066 4.238 4.340 -0.059 0.000 0.206 100 Q C 0.565 176.137 176.000 -0.713 0.000 0.963 100 Q CA 0.887 56.413 55.803 -0.462 0.000 0.894 100 Q CB 0.195 28.553 28.738 -0.632 0.000 0.965 100 Q HN 0.272 nan 8.270 nan 0.000 0.475 101 F N 0.185 120.138 119.950 0.005 0.000 2.698 101 F HA 0.083 4.576 4.527 -0.057 0.000 0.304 101 F C 1.012 176.817 175.800 0.010 0.000 1.108 101 F CA -0.499 57.507 58.000 0.010 0.000 1.263 101 F CB 0.517 39.528 39.000 0.019 0.000 1.013 101 F HN 0.052 nan 8.300 nan 0.000 0.532 102 D N -0.440 120.010 120.400 0.082 0.000 2.378 102 D HA -0.109 4.495 4.640 -0.059 0.000 0.227 102 D C 1.448 177.781 176.300 0.055 0.000 1.012 102 D CA 1.182 55.223 54.000 0.068 0.000 0.905 102 D CB -0.565 40.253 40.800 0.030 0.000 0.895 102 D HN 0.354 nan 8.370 nan 0.000 0.532 103 T N -2.846 111.741 114.554 0.056 0.000 3.107 103 T HA 0.040 4.354 4.350 -0.059 0.000 0.249 103 T C 0.637 175.380 174.700 0.071 0.000 1.096 103 T CA -0.411 61.718 62.100 0.049 0.000 1.012 103 T CB 0.057 68.941 68.868 0.027 0.000 0.977 103 T HN -0.046 nan 8.240 nan 0.000 0.527 104 E N 2.958 123.224 120.200 0.110 0.000 2.217 104 E HA 0.208 4.523 4.350 -0.059 0.000 0.279 104 E C 1.323 177.964 176.600 0.068 0.000 1.068 104 E CA 0.058 56.518 56.400 0.100 0.000 0.882 104 E CB 1.108 30.886 29.700 0.131 0.000 1.039 104 E HN 0.355 nan 8.360 nan 0.000 0.418 105 T N 0.755 115.338 114.554 0.049 0.000 3.043 105 T HA -0.050 4.265 4.350 -0.059 0.000 0.263 105 T C 0.596 175.316 174.700 0.034 0.000 1.094 105 T CA 0.290 62.413 62.100 0.038 0.000 1.127 105 T CB -0.004 68.882 68.868 0.030 0.000 0.905 105 T HN 0.377 nan 8.240 nan 0.000 0.490 106 D N 1.848 122.267 120.400 0.032 0.000 2.339 106 D HA 0.090 4.694 4.640 -0.059 0.000 0.241 106 D C 0.292 176.608 176.300 0.028 0.000 1.183 106 D CA -0.250 53.766 54.000 0.026 0.000 0.859 106 D CB 0.883 41.695 40.800 0.020 0.000 1.067 106 D HN 0.118 nan 8.370 nan 0.000 0.484 107 D N 2.791 123.208 120.400 0.029 0.000 2.149 107 D HA -0.160 4.444 4.640 -0.059 0.000 0.198 107 D C 1.835 178.153 176.300 0.030 0.000 0.990 107 D CA 1.024 55.044 54.000 0.033 0.000 0.839 107 D CB 0.114 40.934 40.800 0.033 0.000 0.948 107 D HN 0.484 nan 8.370 nan 0.000 0.460 108 c N 0.577 119.194 118.600 0.027 0.000 2.446 108 c HA -0.079 4.456 4.570 -0.059 0.000 0.277 108 c C 2.942 177.043 174.090 0.019 0.000 1.275 108 c CA 0.885 57.232 56.329 0.031 0.000 1.727 108 c CB -0.886 41.644 42.510 0.034 0.000 2.010 108 c HN 0.401 nan 8.230 nan 0.000 0.486 109 T N 0.194 114.752 114.554 0.006 0.000 2.746 109 T HA -0.191 4.124 4.350 -0.059 0.000 0.267 109 T C 1.998 176.663 174.700 -0.057 0.000 1.039 109 T CA 1.341 63.428 62.100 -0.022 0.000 1.142 109 T CB -0.308 68.550 68.868 -0.016 0.000 0.866 109 T HN 0.548 nan 8.240 nan 0.000 0.444 110 R N 0.584 121.069 120.500 -0.025 0.000 2.083 110 R HA -0.103 4.201 4.340 -0.059 0.000 0.237 110 R C 2.330 178.592 176.300 -0.063 0.000 1.137 110 R CA 1.420 57.502 56.100 -0.029 0.000 0.951 110 R CB -0.592 29.735 30.300 0.046 0.000 0.851 110 R HN 0.228 nan 8.270 nan 0.000 0.434 111 V N 0.155 120.062 119.914 -0.011 0.000 2.407 111 V HA -0.201 3.883 4.120 -0.059 0.000 0.248 111 V C 2.253 178.345 176.094 -0.004 0.000 1.055 111 V CA 1.652 63.957 62.300 0.009 0.000 1.049 111 V CB -0.214 31.634 31.823 0.042 0.000 0.662 111 V HN 0.295 nan 8.190 nan 0.000 0.455 112 V N -0.500 119.405 119.914 -0.016 0.000 2.515 112 V HA -0.225 3.860 4.120 -0.059 0.000 0.250 112 V C 2.458 178.479 176.094 -0.122 0.000 1.058 112 V CA 2.024 64.319 62.300 -0.008 0.000 1.064 112 V CB -0.321 31.512 31.823 0.017 0.000 0.675 112 V HN 0.554 nan 8.190 nan 0.000 0.461 113 K N -0.653 119.568 120.400 -0.299 0.000 2.057 113 K HA -0.124 4.160 4.320 -0.059 0.000 0.207 113 K C 1.961 178.203 176.600 -0.596 0.000 1.049 113 K CA 1.609 57.502 56.287 -0.656 0.000 0.931 113 K CB -0.336 31.432 32.500 -1.220 0.000 0.714 113 K HN 0.412 nan 8.250 nan 0.000 0.440 114 V N 1.333 121.053 119.914 -0.324 0.000 2.343 114 V HA -0.269 3.815 4.120 -0.059 0.000 0.247 114 V C 2.319 178.482 176.094 0.115 0.000 1.051 114 V CA 2.060 64.372 62.300 0.021 0.000 1.036 114 V CB -0.682 31.191 31.823 0.084 0.000 0.654 114 V HN 0.370 nan 8.190 nan 0.000 0.451 115 A N -0.004 122.874 122.820 0.096 0.000 1.902 115 A HA -0.094 4.190 4.320 -0.059 0.000 0.217 115 A C 2.432 180.178 177.584 0.269 0.000 1.181 115 A CA 2.012 54.197 52.037 0.247 0.000 0.623 115 A CB -0.760 18.412 19.000 0.286 0.000 0.818 115 A HN 0.564 nan 8.150 nan 0.000 0.443 116 A N -1.072 121.794 122.820 0.077 0.000 1.902 116 A HA -0.212 4.073 4.320 -0.059 0.000 0.217 116 A C 2.404 180.021 177.584 0.055 0.000 1.181 116 A CA 1.705 53.733 52.037 -0.016 0.000 0.623 116 A CB -1.418 17.522 19.000 -0.100 0.000 0.818 116 A HN 0.849 nan 8.150 nan 0.000 0.443 117 c N -1.491 117.188 118.600 0.133 0.000 2.429 117 c HA -0.097 4.438 4.570 -0.059 0.000 0.277 117 c C 2.421 176.647 174.090 0.227 0.000 1.262 117 c CA 1.223 57.680 56.329 0.214 0.000 1.733 117 c CB -1.542 41.184 42.510 0.362 0.000 2.010 117 c HN 0.643 nan 8.230 nan 0.000 0.483 118 F N 1.948 121.978 119.950 0.133 0.000 2.146 118 F HA -0.025 4.466 4.527 -0.060 0.000 0.298 118 F C 2.348 178.266 175.800 0.197 0.000 1.096 118 F CA 2.289 60.384 58.000 0.158 0.000 1.275 118 F CB -0.698 38.393 39.000 0.152 0.000 1.008 118 F HN 0.220 nan 8.300 nan 0.000 0.480 119 K N 0.328 120.768 120.400 0.067 0.000 2.026 119 K HA -0.220 4.065 4.320 -0.059 0.000 0.208 119 K C 1.959 178.559 176.600 -0.001 0.000 1.048 119 K CA 2.123 58.385 56.287 -0.042 0.000 0.929 119 K CB -0.247 32.091 32.500 -0.270 0.000 0.713 119 K HN 0.388 nan 8.250 nan 0.000 0.439 120 E N 0.188 120.384 120.200 -0.006 0.000 2.107 120 E HA -0.141 4.173 4.350 -0.059 0.000 0.191 120 E C 1.619 178.219 176.600 0.000 0.000 0.982 120 E CA 1.215 57.617 56.400 0.003 0.000 0.809 120 E CB 0.073 29.779 29.700 0.011 0.000 0.756 120 E HN 0.344 nan 8.360 nan 0.000 0.459 121 D N -0.033 120.364 120.400 -0.004 0.000 2.183 121 D HA -0.043 4.561 4.640 -0.059 0.000 0.203 121 D C 1.895 178.155 176.300 -0.066 0.000 0.969 121 D CA 0.679 54.674 54.000 -0.009 0.000 0.842 121 D CB -0.092 40.735 40.800 0.044 0.000 0.957 121 D HN -0.052 nan 8.370 nan 0.000 0.484 122 S N 0.296 115.894 115.700 -0.170 0.000 2.368 122 S HA -0.070 4.364 4.470 -0.059 0.000 0.224 122 S C 1.907 176.465 174.600 -0.071 0.000 1.029 122 S CA 0.651 58.742 58.200 -0.181 0.000 0.988 122 S CB 0.114 63.160 63.200 -0.256 0.000 0.838 122 S HN 0.241 nan 8.310 nan 0.000 0.462 123 R N 1.256 121.753 120.500 -0.005 0.000 2.073 123 R HA -0.026 4.279 4.340 -0.059 0.000 0.234 123 R C 2.359 178.648 176.300 -0.018 0.000 1.134 123 R CA 1.223 57.323 56.100 0.001 0.000 0.952 123 R CB -0.244 30.075 30.300 0.032 0.000 0.850 123 R HN 0.324 nan 8.270 nan 0.000 0.433 124 K N 0.306 120.697 120.400 -0.014 0.000 2.103 124 K HA -0.139 4.145 4.320 -0.059 0.000 0.207 124 K C 1.649 178.241 176.600 -0.014 0.000 1.048 124 K CA 1.036 57.317 56.287 -0.010 0.000 0.930 124 K CB 0.088 32.587 32.500 -0.001 0.000 0.716 124 K HN 0.112 nan 8.250 nan 0.000 0.444 125 E N -0.727 119.460 120.200 -0.022 0.000 2.489 125 E HA 0.013 4.327 4.350 -0.059 0.000 0.193 125 E C 0.929 177.511 176.600 -0.030 0.000 1.057 125 E CA 0.490 56.879 56.400 -0.019 0.000 0.866 125 E CB 0.716 30.408 29.700 -0.013 0.000 0.916 125 E HN 0.488 nan 8.360 nan 0.000 0.500 126 G N 2.155 110.929 108.800 -0.043 0.000 2.143 126 G HA2 -0.282 3.643 3.960 -0.059 0.000 0.248 126 G HA3 -0.282 3.643 3.960 -0.059 0.000 0.248 126 G C 0.860 175.712 174.900 -0.079 0.000 0.991 126 G CA 0.576 45.644 45.100 -0.053 0.000 0.689 126 G HN 0.448 nan 8.290 nan 0.000 0.522 127 I N -2.337 118.172 120.570 -0.102 0.000 3.976 127 I HA 0.730 4.865 4.170 -0.059 0.000 0.337 127 I C 1.101 177.058 176.117 -0.266 0.000 1.359 127 I CA 0.084 61.303 61.300 -0.136 0.000 1.098 127 I CB 0.448 38.396 38.000 -0.087 0.000 1.027 127 I HN 0.333 nan 8.210 nan 0.000 0.394 128 A N 4.289 126.929 122.820 -0.300 0.000 2.454 128 A HA 0.537 4.821 4.320 -0.059 0.000 0.260 128 A C -2.271 174.964 177.584 -0.581 0.000 1.106 128 A CA -0.964 50.715 52.037 -0.597 0.000 0.780 128 A CB -0.485 18.372 19.000 -0.239 0.000 1.044 128 A HN 0.237 nan 8.150 nan 0.000 0.498 129 P HA 0.342 nan 4.420 nan 0.000 0.278 129 P C -0.552 176.536 177.300 -0.354 0.000 1.258 129 P CA -0.454 62.337 63.100 -0.514 0.000 0.811 129 P CB 0.843 32.219 31.700 -0.540 0.000 1.063 130 E N 0.165 120.261 120.200 -0.173 0.000 2.349 130 E HA 0.088 4.402 4.350 -0.059 0.000 0.262 130 E C 1.428 178.018 176.600 -0.017 0.000 1.088 130 E CA -0.739 55.624 56.400 -0.061 0.000 0.899 130 E CB 0.573 30.252 29.700 -0.036 0.000 1.044 130 E HN 0.057 nan 8.360 nan 0.000 0.420 131 V N 1.616 121.566 119.914 0.061 0.000 2.392 131 V HA -0.303 3.781 4.120 -0.059 0.000 0.249 131 V C 2.094 178.220 176.094 0.055 0.000 1.059 131 V CA 2.467 64.827 62.300 0.099 0.000 1.051 131 V CB -0.766 31.137 31.823 0.133 0.000 0.658 131 V HN 0.780 nan 8.190 nan 0.000 0.455 132 A N -0.612 122.226 122.820 0.030 0.000 1.940 132 A HA -0.248 4.036 4.320 -0.059 0.000 0.219 132 A C 2.206 179.787 177.584 -0.006 0.000 1.176 132 A CA 2.251 54.296 52.037 0.013 0.000 0.631 132 A CB -0.470 18.535 19.000 0.007 0.000 0.814 132 A HN 0.535 nan 8.150 nan 0.000 0.446 133 M N -0.798 118.788 119.600 -0.024 0.000 2.254 133 M HA -0.092 4.352 4.480 -0.059 0.000 0.265 133 M C 1.978 178.245 176.300 -0.055 0.000 1.066 133 M CA 1.096 56.369 55.300 -0.045 0.000 1.123 133 M CB -0.309 32.250 32.600 -0.069 0.000 1.388 133 M HN 0.232 nan 8.290 nan 0.000 0.425 134 V N 0.177 120.073 119.914 -0.030 0.000 2.358 134 V HA -0.235 3.849 4.120 -0.059 0.000 0.246 134 V C 2.216 178.305 176.094 -0.008 0.000 1.047 134 V CA 2.142 64.439 62.300 -0.005 0.000 1.035 134 V CB -0.765 31.115 31.823 0.096 0.000 0.658 134 V HN 0.448 nan 8.190 nan 0.000 0.452 135 E N 0.956 121.161 120.200 0.008 0.000 2.106 135 E HA -0.148 4.167 4.350 -0.059 0.000 0.192 135 E C 2.105 178.691 176.600 -0.023 0.000 0.984 135 E CA 1.375 57.779 56.400 0.006 0.000 0.806 135 E CB -0.431 29.280 29.700 0.018 0.000 0.750 135 E HN 0.518 nan 8.360 nan 0.000 0.458 136 A N -0.110 122.688 122.820 -0.036 0.000 2.076 136 A HA -0.094 4.191 4.320 -0.059 0.000 0.220 136 A C 2.002 179.535 177.584 -0.086 0.000 1.160 136 A CA 1.493 53.502 52.037 -0.048 0.000 0.653 136 A CB -0.080 18.896 19.000 -0.040 0.000 0.801 136 A HN 0.208 nan 8.150 nan 0.000 0.455 137 V N -0.433 119.400 119.914 -0.135 0.000 3.483 137 V HA 0.129 4.214 4.120 -0.059 0.000 0.301 137 V C 1.742 177.734 176.094 -0.170 0.000 1.389 137 V CA 0.047 62.207 62.300 -0.232 0.000 1.101 137 V CB -0.184 31.339 31.823 -0.500 0.000 0.971 137 V HN 0.543 nan 8.190 nan 0.000 0.434 138 I N 1.028 121.546 120.570 -0.086 0.000 2.361 138 I HA -0.230 3.905 4.170 -0.059 0.000 0.251 138 I C 2.608 178.702 176.117 -0.039 0.000 1.133 138 I CA 1.810 63.088 61.300 -0.036 0.000 1.413 138 I CB -0.014 37.988 38.000 0.004 0.000 1.073 138 I HN 0.486 nan 8.210 nan 0.000 0.424 139 E N 2.020 122.183 120.200 -0.061 0.000 2.265 139 E HA -0.183 4.131 4.350 -0.059 0.000 0.196 139 E C 0.495 177.037 176.600 -0.098 0.000 0.996 139 E CA 0.638 57.003 56.400 -0.058 0.000 0.832 139 E CB 0.103 29.771 29.700 -0.053 0.000 0.756 139 E HN 0.404 nan 8.360 nan 0.000 0.491 140 K N 0.786 121.057 120.400 -0.216 0.000 2.382 140 K HA 0.083 4.367 4.320 -0.059 0.000 0.275 140 K C -0.662 175.734 176.600 -0.339 0.000 1.009 140 K CA -0.010 55.981 56.287 -0.494 0.000 0.970 140 K CB 0.249 32.129 32.500 -1.034 0.000 0.934 140 K HN 0.006 nan 8.250 nan 0.000 0.479 141 Y N 0.000 120.377 120.300 0.128 0.000 2.660 141 Y HA 0.000 4.511 4.550 -0.064 0.000 0.201 141 Y CA 0.000 58.187 58.100 0.144 0.000 1.940 141 Y CB 0.000 38.575 38.460 0.192 0.000 1.050 141 Y HN 0.000 nan 8.280 nan 0.000 0.758