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 2i26_1_M DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.555 176.600 -0.074 0.000 0.988 1 K CA 0.000 56.215 56.287 -0.120 0.000 0.838 1 K CB 0.000 32.341 32.500 -0.265 0.000 1.064 2 V N 5.235 125.112 119.914 -0.063 0.000 2.350 2 V HA 0.416 4.536 4.120 0.000 0.000 0.276 2 V C -0.036 176.054 176.094 -0.006 0.000 1.028 2 V CA -0.582 61.747 62.300 0.047 0.000 0.860 2 V CB 0.348 32.213 31.823 0.070 0.000 0.990 2 V HN 0.504 nan 8.190 nan 0.000 0.453 3 F N 2.700 122.668 119.950 0.029 0.000 2.399 3 F HA 0.542 5.069 4.527 0.000 0.000 0.342 3 F C 1.353 177.058 175.800 -0.158 0.000 1.106 3 F CA 0.316 58.262 58.000 -0.089 0.000 1.196 3 F CB 0.942 39.833 39.000 -0.181 0.000 1.163 3 F HN 0.590 nan 8.300 nan 0.000 0.547 4 G N 2.651 111.470 108.800 0.031 0.000 2.544 4 G HA2 0.098 4.058 3.960 0.000 0.000 0.242 4 G HA3 0.098 4.058 3.960 0.000 0.000 0.242 4 G C 0.925 175.664 174.900 -0.270 0.000 1.247 4 G CA -0.512 44.561 45.100 -0.046 0.000 0.840 4 G HN 0.852 nan 8.290 nan 0.000 0.578 5 R N 0.466 120.795 120.500 -0.285 0.000 2.133 5 R HA -0.196 4.144 4.340 0.000 0.000 0.245 5 R C 2.219 178.405 176.300 -0.189 0.000 1.137 5 R CA 2.481 58.375 56.100 -0.344 0.000 0.947 5 R CB -0.653 29.718 30.300 0.118 0.000 0.865 5 R HN 0.535 nan 8.270 nan 0.000 0.437 6 c N 0.240 118.803 118.600 -0.062 0.000 2.464 6 c HA 0.041 4.611 4.570 0.000 0.000 0.278 6 c C 2.476 176.552 174.090 -0.023 0.000 1.375 6 c CA 0.398 56.715 56.329 -0.020 0.000 1.761 6 c CB -0.607 41.909 42.510 0.009 0.000 1.944 6 c HN 0.659 nan 8.230 nan 0.000 0.509 7 E N 0.802 120.994 120.200 -0.013 0.000 2.051 7 E HA -0.247 4.103 4.350 0.000 0.000 0.192 7 E C 2.036 178.658 176.600 0.037 0.000 0.991 7 E CA 1.193 57.626 56.400 0.055 0.000 0.799 7 E CB -0.149 29.627 29.700 0.127 0.000 0.748 7 E HN 0.505 nan 8.360 nan 0.000 0.449 8 L N 0.758 121.917 121.223 -0.106 0.000 2.072 8 L HA 0.001 4.341 4.340 0.000 0.000 0.205 8 L C 2.291 179.020 176.870 -0.236 0.000 1.079 8 L CA 1.985 56.600 54.840 -0.376 0.000 0.752 8 L CB -0.707 40.973 42.059 -0.631 0.000 0.906 8 L HN 0.173 nan 8.230 nan 0.000 0.436 9 A N -0.187 122.550 122.820 -0.138 0.000 1.892 9 A HA -0.235 4.085 4.320 0.000 0.000 0.218 9 A C 2.463 180.027 177.584 -0.033 0.000 1.188 9 A CA 2.219 54.229 52.037 -0.045 0.000 0.631 9 A CB -1.292 17.717 19.000 0.015 0.000 0.822 9 A HN 0.581 nan 8.150 nan 0.000 0.447 10 A N -0.456 122.350 122.820 -0.023 0.000 1.933 10 A HA 0.175 4.495 4.320 0.000 0.000 0.218 10 A C 2.498 180.078 177.584 -0.007 0.000 1.175 10 A CA 2.104 54.138 52.037 -0.005 0.000 0.628 10 A CB -0.961 18.044 19.000 0.009 0.000 0.814 10 A HN 1.091 nan 8.150 nan 0.000 0.444 11 A N -0.430 122.382 122.820 -0.014 0.000 1.877 11 A HA -0.115 4.205 4.320 0.000 0.000 0.216 11 A C 2.258 179.880 177.584 0.062 0.000 1.186 11 A CA 1.790 53.846 52.037 0.031 0.000 0.620 11 A CB -0.563 18.429 19.000 -0.013 0.000 0.822 11 A HN 0.518 nan 8.150 nan 0.000 0.443 12 M N -0.740 118.823 119.600 -0.062 0.000 2.108 12 M HA -0.196 4.284 4.480 0.000 0.000 0.261 12 M C 2.285 178.553 176.300 -0.054 0.000 1.066 12 M CA 2.146 57.393 55.300 -0.089 0.000 1.107 12 M CB -0.357 32.165 32.600 -0.130 0.000 1.356 12 M HN 0.494 nan 8.290 nan 0.000 0.406 13 K N 0.532 120.913 120.400 -0.033 0.000 2.063 13 K HA -0.174 4.146 4.320 0.000 0.000 0.208 13 K C 1.993 178.564 176.600 -0.048 0.000 1.048 13 K CA 1.493 57.763 56.287 -0.028 0.000 0.928 13 K CB -0.009 32.487 32.500 -0.007 0.000 0.713 13 K HN 0.257 nan 8.250 nan 0.000 0.442 14 R N -0.658 119.807 120.500 -0.059 0.000 2.120 14 R HA -0.080 4.260 4.340 0.000 0.000 0.234 14 R C 1.745 177.902 176.300 -0.239 0.000 1.123 14 R CA 1.086 57.104 56.100 -0.138 0.000 0.975 14 R CB -0.179 30.022 30.300 -0.166 0.000 0.866 14 R HN 0.404 nan 8.270 nan 0.000 0.446 15 H N -0.914 118.075 119.070 -0.136 0.000 2.533 15 H HA 0.110 4.666 4.556 0.000 0.000 0.271 15 H C 0.997 176.193 175.328 -0.221 0.000 1.000 15 H CA 0.841 56.783 56.048 -0.176 0.000 1.149 15 H CB 0.752 30.384 29.762 -0.216 0.000 1.375 15 H HN 0.480 nan 8.280 nan 0.000 0.582 16 G N 1.117 109.854 108.800 -0.106 0.000 2.136 16 G HA2 -0.255 3.705 3.960 0.000 0.000 0.242 16 G HA3 -0.255 3.705 3.960 0.000 0.000 0.242 16 G C 1.075 175.887 174.900 -0.147 0.000 0.989 16 G CA 0.271 45.312 45.100 -0.098 0.000 0.682 16 G HN 0.414 nan 8.290 nan 0.000 0.522 17 L N -0.025 121.032 121.223 -0.276 0.000 2.395 17 L HA 0.145 4.485 4.340 0.000 0.000 0.218 17 L C 1.307 178.081 176.870 -0.160 0.000 1.130 17 L CA 0.500 55.032 54.840 -0.514 0.000 0.826 17 L CB -0.015 41.449 42.059 -0.993 0.000 0.941 17 L HN 0.275 nan 8.230 nan 0.000 0.451 18 D N 1.005 121.407 120.400 0.003 0.000 2.371 18 D HA -0.053 4.587 4.640 0.000 0.000 0.256 18 D C 0.893 177.294 176.300 0.168 0.000 1.193 18 D CA 0.423 54.503 54.000 0.133 0.000 0.881 18 D CB 0.064 40.919 40.800 0.092 0.000 1.143 18 D HN 0.093 nan 8.370 nan 0.000 0.473 19 N N 2.811 121.654 118.700 0.237 0.000 2.708 19 N HA -0.318 4.422 4.740 0.000 0.000 0.251 19 N C -0.928 174.709 175.510 0.211 0.000 1.123 19 N CA 0.076 53.244 53.050 0.198 0.000 0.739 19 N CB -0.970 37.580 38.487 0.104 0.000 1.113 19 N HN 0.517 nan 8.380 nan 0.000 0.561 20 Y N 1.341 121.750 120.300 0.182 0.000 2.465 20 Y HA 0.186 4.736 4.550 0.000 0.000 0.331 20 Y C 1.281 177.362 175.900 0.301 0.000 1.102 20 Y CA 0.567 58.753 58.100 0.142 0.000 1.358 20 Y CB 0.366 38.810 38.460 -0.026 0.000 1.213 20 Y HN 0.191 nan 8.280 nan 0.000 0.525 21 R N 3.990 124.254 120.500 -0.393 0.000 3.758 21 R HA -0.214 4.126 4.340 0.000 0.000 0.299 21 R C 0.919 177.192 176.300 -0.045 0.000 1.182 21 R CA 1.148 57.152 56.100 -0.160 0.000 0.809 21 R CB -1.665 28.678 30.300 0.072 0.000 1.249 21 R HN 1.409 nan 8.270 nan 0.000 0.497 22 G N -2.997 105.760 108.800 -0.071 0.000 2.179 22 G HA2 -0.379 3.581 3.960 0.000 0.000 0.260 22 G HA3 -0.379 3.581 3.960 0.000 0.000 0.260 22 G C -0.228 174.524 174.900 -0.246 0.000 0.977 22 G CA 0.358 45.352 45.100 -0.177 0.000 0.641 22 G HN 0.352 nan 8.290 nan 0.000 0.533 23 Y N 2.200 122.609 120.300 0.182 0.000 2.341 23 Y HA 0.545 5.095 4.550 0.000 0.000 0.340 23 Y C 1.125 177.213 175.900 0.313 0.000 0.997 23 Y CA -0.339 57.872 58.100 0.184 0.000 1.149 23 Y CB 1.427 39.922 38.460 0.057 0.000 1.171 23 Y HN 0.352 nan 8.280 nan 0.000 0.494 24 S N 2.831 118.729 115.700 0.330 0.000 2.592 24 S HA 0.067 4.537 4.470 0.000 0.000 0.271 24 S C 1.094 175.926 174.600 0.386 0.000 1.326 24 S CA -0.828 57.549 58.200 0.294 0.000 1.024 24 S CB 0.955 64.276 63.200 0.203 0.000 0.921 24 S HN 0.777 nan 8.310 nan 0.000 0.527 25 L N 3.137 124.567 121.223 0.344 0.000 2.089 25 L HA -0.001 4.339 4.340 0.000 0.000 0.213 25 L C 2.320 179.402 176.870 0.352 0.000 1.079 25 L CA 2.524 57.588 54.840 0.373 0.000 0.758 25 L CB -1.528 40.655 42.059 0.207 0.000 0.891 25 L HN 0.995 nan 8.230 nan 0.000 0.433 26 G N -0.791 108.178 108.800 0.281 0.000 2.462 26 G HA2 -0.313 3.647 3.960 0.000 0.000 0.220 26 G HA3 -0.313 3.647 3.960 0.000 0.000 0.220 26 G C 1.452 176.486 174.900 0.223 0.000 1.121 26 G CA 0.879 46.154 45.100 0.290 0.000 0.758 26 G HN 0.554 nan 8.290 nan 0.000 0.559 27 N N -0.042 118.749 118.700 0.151 0.000 2.244 27 N HA -0.088 4.652 4.740 0.000 0.000 0.183 27 N C 1.884 177.230 175.510 -0.274 0.000 1.016 27 N CA 1.040 54.097 53.050 0.012 0.000 0.866 27 N CB -0.200 38.199 38.487 -0.148 0.000 0.980 27 N HN 0.595 nan 8.380 nan 0.000 0.430 28 W N 0.994 122.263 121.300 -0.051 0.000 2.453 28 W HA 0.027 4.687 4.660 0.000 0.000 0.289 28 W C 2.269 178.685 176.519 -0.172 0.000 1.215 28 W CA -0.066 57.166 57.345 -0.189 0.000 1.297 28 W CB -0.700 28.650 29.460 -0.183 0.000 1.113 28 W HN -0.209 nan 8.180 nan 0.000 0.551 29 V N -0.411 119.556 119.914 0.088 0.000 2.379 29 V HA -0.302 3.818 4.120 0.000 0.000 0.245 29 V C 2.150 178.134 176.094 -0.184 0.000 1.044 29 V CA 1.695 64.023 62.300 0.046 0.000 1.036 29 V CB -1.217 30.702 31.823 0.160 0.000 0.664 29 V HN 0.411 nan 8.190 nan 0.000 0.453 30 c N 0.550 118.916 118.600 -0.390 0.000 2.446 30 c HA -0.049 4.521 4.570 0.000 0.000 0.277 30 c C 3.097 176.976 174.090 -0.352 0.000 1.275 30 c CA 0.858 56.716 56.329 -0.786 0.000 1.727 30 c CB -1.141 41.066 42.510 -0.505 0.000 2.010 30 c HN 0.571 nan 8.230 nan 0.000 0.486 31 A N 0.470 123.189 122.820 -0.168 0.000 1.902 31 A HA 0.105 4.426 4.320 0.000 0.000 0.217 31 A C 2.500 179.958 177.584 -0.210 0.000 1.181 31 A CA 2.190 54.142 52.037 -0.142 0.000 0.623 31 A CB -1.247 17.512 19.000 -0.401 0.000 0.818 31 A HN 0.864 nan 8.150 nan 0.000 0.443 32 A N -0.089 122.601 122.820 -0.216 0.000 1.940 32 A HA -0.215 4.105 4.320 0.000 0.000 0.219 32 A C 2.061 179.453 177.584 -0.321 0.000 1.176 32 A CA 2.517 54.466 52.037 -0.146 0.000 0.631 32 A CB -0.415 18.605 19.000 0.033 0.000 0.814 32 A HN 0.464 nan 8.150 nan 0.000 0.446 33 K N -0.825 119.187 120.400 -0.647 0.000 2.057 33 K HA -0.063 4.257 4.320 0.000 0.000 0.207 33 K C 1.224 177.306 176.600 -0.863 0.000 1.049 33 K CA 1.767 57.297 56.287 -1.261 0.000 0.931 33 K CB -0.549 30.959 32.500 -1.654 0.000 0.714 33 K HN 0.400 nan 8.250 nan 0.000 0.440 34 F N 0.755 120.481 119.950 -0.373 0.000 2.619 34 F HA 0.181 4.708 4.527 0.000 0.000 0.293 34 F C 2.033 177.757 175.800 -0.128 0.000 1.119 34 F CA 0.290 58.161 58.000 -0.216 0.000 1.445 34 F CB 0.136 39.035 39.000 -0.168 0.000 1.119 34 F HN 0.002 nan 8.300 nan 0.000 0.573 35 E N 0.039 120.254 120.200 0.025 0.000 2.008 35 E HA -0.112 4.238 4.350 0.000 0.000 0.191 35 E C 2.110 178.707 176.600 -0.005 0.000 0.986 35 E CA 1.869 58.291 56.400 0.036 0.000 0.807 35 E CB -0.664 29.059 29.700 0.038 0.000 0.766 35 E HN 0.340 nan 8.360 nan 0.000 0.450 36 S N -0.357 115.307 115.700 -0.060 0.000 2.603 36 S HA 0.095 4.565 4.470 0.000 0.000 0.232 36 S C 0.549 175.103 174.600 -0.076 0.000 1.016 36 S CA 0.186 58.367 58.200 -0.032 0.000 0.976 36 S CB 0.208 63.423 63.200 0.025 0.000 0.921 36 S HN 0.112 nan 8.310 nan 0.000 0.516 37 N N 1.058 119.622 118.700 -0.226 0.000 2.735 37 N HA -0.227 4.513 4.740 0.000 0.000 0.248 37 N C -0.537 174.859 175.510 -0.191 0.000 1.083 37 N CA 0.881 53.724 53.050 -0.346 0.000 0.703 37 N CB -2.304 36.074 38.487 -0.181 0.000 1.005 37 N HN 0.533 nan 8.380 nan 0.000 0.550 38 F N -3.875 116.052 119.950 -0.039 0.000 2.953 38 F HA -0.272 4.255 4.527 0.000 0.000 0.292 38 F C 0.761 176.638 175.800 0.128 0.000 0.747 38 F CA 0.736 58.761 58.000 0.041 0.000 1.222 38 F CB -2.110 36.935 39.000 0.075 0.000 1.457 38 F HN 0.419 nan 8.300 nan 0.000 0.383 39 N N 0.750 119.579 118.700 0.214 0.000 2.425 39 N HA 0.386 5.126 4.740 0.000 0.000 0.268 39 N C 1.024 176.626 175.510 0.153 0.000 0.991 39 N CA 0.463 53.608 53.050 0.159 0.000 0.931 39 N CB 1.290 39.829 38.487 0.087 0.000 1.130 39 N HN 0.159 nan 8.380 nan 0.000 0.493 40 T N 0.309 114.958 114.554 0.157 0.000 3.067 40 T HA -0.013 4.337 4.350 0.000 0.000 0.261 40 T C 0.874 175.644 174.700 0.117 0.000 1.110 40 T CA 0.831 63.027 62.100 0.160 0.000 1.113 40 T CB 0.034 69.004 68.868 0.170 0.000 0.917 40 T HN 0.483 nan 8.240 nan 0.000 0.499 41 Q N 0.768 120.623 119.800 0.091 0.000 2.319 41 Q HA 0.436 4.776 4.340 0.000 0.000 0.202 41 Q C 0.907 176.953 176.000 0.076 0.000 0.896 41 Q CA -0.016 55.837 55.803 0.082 0.000 0.942 41 Q CB 0.296 29.068 28.738 0.057 0.000 1.083 41 Q HN 0.686 nan 8.270 nan 0.000 0.510 42 A N 2.312 125.174 122.820 0.070 0.000 2.567 42 A HA 0.209 4.529 4.320 0.000 0.000 0.240 42 A C 0.454 178.048 177.584 0.017 0.000 1.053 42 A CA 0.615 52.676 52.037 0.040 0.000 0.755 42 A CB -0.087 18.937 19.000 0.039 0.000 0.978 42 A HN 0.234 nan 8.150 nan 0.000 0.507 43 T N 0.723 115.259 114.554 -0.031 0.000 2.921 43 T HA 0.615 4.965 4.350 0.000 0.000 0.297 43 T C -0.996 173.628 174.700 -0.128 0.000 1.013 43 T CA -1.045 60.974 62.100 -0.135 0.000 0.990 43 T CB 1.288 70.054 68.868 -0.170 0.000 1.023 43 T HN 0.548 nan 8.240 nan 0.000 0.447 44 N N 2.456 121.058 118.700 -0.163 0.000 2.448 44 N HA 0.320 5.060 4.740 0.000 0.000 0.279 44 N C -0.721 174.716 175.510 -0.122 0.000 1.025 44 N CA -0.687 52.300 53.050 -0.105 0.000 0.898 44 N CB 2.632 41.089 38.487 -0.050 0.000 1.303 44 N HN 0.513 nan 8.380 nan 0.000 0.495 45 R N 1.508 121.952 120.500 -0.094 0.000 2.389 45 R HA 0.195 4.535 4.340 0.000 0.000 0.295 45 R C -0.207 176.067 176.300 -0.044 0.000 1.075 45 R CA 0.092 56.148 56.100 -0.073 0.000 1.005 45 R CB 0.503 30.772 30.300 -0.051 0.000 0.987 45 R HN 0.554 nan 8.270 nan 0.000 0.452 46 N N -0.286 118.392 118.700 -0.037 0.000 2.459 46 N HA 0.163 4.903 4.740 0.000 0.000 0.288 46 N C 0.577 176.075 175.510 -0.019 0.000 1.186 46 N CA -0.689 52.349 53.050 -0.020 0.000 0.917 46 N CB 1.397 39.877 38.487 -0.012 0.000 1.219 46 N HN 0.370 nan 8.380 nan 0.000 0.525 47 T N -1.056 113.490 114.554 -0.012 0.000 2.822 47 T HA -0.200 4.150 4.350 0.000 0.000 0.270 47 T C 0.858 175.546 174.700 -0.020 0.000 1.064 47 T CA 1.415 63.507 62.100 -0.013 0.000 1.131 47 T CB -0.394 68.469 68.868 -0.007 0.000 0.858 47 T HN 0.708 nan 8.240 nan 0.000 0.483 48 D N 0.524 120.907 120.400 -0.027 0.000 2.336 48 D HA 0.234 4.874 4.640 0.000 0.000 0.228 48 D C 1.492 177.762 176.300 -0.050 0.000 1.120 48 D CA 0.385 54.360 54.000 -0.041 0.000 0.839 48 D CB -0.773 39.993 40.800 -0.056 0.000 0.932 48 D HN 0.423 nan 8.370 nan 0.000 0.509 49 G N 0.390 109.167 108.800 -0.038 0.000 2.189 49 G HA2 -0.326 3.634 3.960 0.000 0.000 0.267 49 G HA3 -0.326 3.634 3.960 0.000 0.000 0.267 49 G C 0.504 175.382 174.900 -0.035 0.000 0.975 49 G CA 0.744 45.823 45.100 -0.034 0.000 0.644 49 G HN 0.807 nan 8.290 nan 0.000 0.537 50 S N -0.852 114.820 115.700 -0.048 0.000 2.655 50 S HA 0.796 5.266 4.470 0.000 0.000 0.265 50 S C 0.009 174.597 174.600 -0.020 0.000 1.240 50 S CA 0.537 58.717 58.200 -0.035 0.000 0.986 50 S CB 2.127 65.285 63.200 -0.070 0.000 0.985 50 S HN 0.727 nan 8.310 nan 0.000 0.562 51 T N 0.993 115.549 114.554 0.004 0.000 2.916 51 T HA 0.483 4.833 4.350 0.000 0.000 0.305 51 T C -1.819 172.779 174.700 -0.170 0.000 1.119 51 T CA -0.720 61.289 62.100 -0.151 0.000 1.008 51 T CB 1.509 70.170 68.868 -0.346 0.000 1.129 51 T HN 0.607 nan 8.240 nan 0.000 0.480 52 D N 1.370 121.635 120.400 -0.226 0.000 2.198 52 D HA 0.450 5.090 4.640 0.000 0.000 0.245 52 D C -1.028 175.130 176.300 -0.236 0.000 1.079 52 D CA 0.078 54.030 54.000 -0.081 0.000 0.854 52 D CB 0.697 41.515 40.800 0.030 0.000 1.148 52 D HN 0.400 nan 8.370 nan 0.000 0.456 53 Y N 0.907 121.273 120.300 0.110 0.000 2.350 53 Y HA 0.539 5.089 4.550 0.000 0.000 0.338 53 Y C 1.134 177.092 175.900 0.097 0.000 0.961 53 Y CA -0.303 57.853 58.100 0.093 0.000 1.100 53 Y CB 2.060 40.572 38.460 0.088 0.000 1.179 53 Y HN 0.637 nan 8.280 nan 0.000 0.454 54 G N 2.014 110.947 108.800 0.221 0.000 2.545 54 G HA2 -0.297 3.663 3.960 0.000 0.000 0.216 54 G HA3 -0.297 3.663 3.960 0.000 0.000 0.216 54 G C 0.406 175.380 174.900 0.123 0.000 1.314 54 G CA -0.044 45.156 45.100 0.167 0.000 0.906 54 G HN 0.792 nan 8.290 nan 0.000 0.563 55 I N 0.009 120.641 120.570 0.102 0.000 2.546 55 I HA 0.227 4.397 4.170 0.000 0.000 0.255 55 I C 1.829 177.961 176.117 0.025 0.000 1.163 55 I CA 1.233 62.578 61.300 0.076 0.000 1.457 55 I CB -0.122 37.919 38.000 0.068 0.000 1.092 55 I HN 0.357 nan 8.210 nan 0.000 0.434 56 L N 0.783 122.027 121.223 0.036 0.000 2.910 56 L HA 0.221 4.561 4.340 0.000 0.000 0.252 56 L C 0.191 177.190 176.870 0.215 0.000 1.195 56 L CA -0.173 54.672 54.840 0.009 0.000 1.003 56 L CB 0.109 42.120 42.059 -0.080 0.000 1.328 56 L HN 0.178 nan 8.230 nan 0.000 0.540 57 Q N 0.742 120.656 119.800 0.190 0.000 2.411 57 Q HA -0.206 4.134 4.340 0.000 0.000 0.305 57 Q C 0.077 176.257 176.000 0.301 0.000 1.273 57 Q CA 0.957 56.890 55.803 0.216 0.000 0.895 57 Q CB -1.730 27.116 28.738 0.179 0.000 1.198 57 Q HN 0.527 nan 8.270 nan 0.000 0.470 58 I N 1.212 121.982 120.570 0.333 0.000 2.710 58 I HA -0.033 4.137 4.170 0.000 0.000 0.286 58 I C 1.254 177.610 176.117 0.398 0.000 1.181 58 I CA 0.362 61.871 61.300 0.348 0.000 1.430 58 I CB 0.324 38.489 38.000 0.276 0.000 1.367 58 I HN 0.113 nan 8.210 nan 0.000 0.577 59 N N 4.062 123.048 118.700 0.476 0.000 2.421 59 N HA 0.077 4.818 4.740 0.000 0.000 0.285 59 N C 0.781 176.464 175.510 0.288 0.000 1.027 59 N CA -0.301 52.964 53.050 0.359 0.000 0.918 59 N CB 1.629 40.297 38.487 0.302 0.000 1.152 59 N HN 0.683 nan 8.380 nan 0.000 0.485 60 S N 3.326 119.157 115.700 0.218 0.000 2.507 60 S HA -0.124 4.347 4.470 0.000 0.000 0.235 60 S C 1.688 176.237 174.600 -0.084 0.000 0.988 60 S CA 0.389 58.666 58.200 0.129 0.000 0.944 60 S CB -0.003 63.320 63.200 0.205 0.000 0.762 60 S HN 0.704 nan 8.310 nan 0.000 0.526 61 R N 0.497 120.846 120.500 -0.250 0.000 2.090 61 R HA 0.076 4.416 4.340 0.000 0.000 0.228 61 R C 1.298 177.120 176.300 -0.796 0.000 1.110 61 R CA 1.607 57.340 56.100 -0.611 0.000 0.973 61 R CB -0.463 29.316 30.300 -0.870 0.000 0.869 61 R HN 0.648 nan 8.270 nan 0.000 0.440 62 W N -2.780 118.303 121.300 -0.362 0.000 2.792 62 W HA 0.258 4.918 4.660 -0.000 0.000 0.262 62 W C 1.279 177.385 176.519 -0.689 0.000 1.212 62 W CA -0.637 56.265 57.345 -0.738 0.000 1.433 62 W CB -0.123 28.504 29.460 -1.388 0.000 1.004 62 W HN -0.007 nan 8.180 nan 0.000 0.608 63 W N -0.215 121.206 121.300 0.202 0.000 2.777 63 W HA 0.237 4.898 4.660 0.000 0.000 0.260 63 W C 0.695 177.258 176.519 0.073 0.000 1.194 63 W CA 0.109 57.535 57.345 0.136 0.000 1.447 63 W CB -0.086 29.449 29.460 0.126 0.000 1.009 63 W HN -0.320 nan 8.180 nan 0.000 0.613 64 c N -0.564 118.162 118.600 0.209 0.000 3.173 64 c HA 0.607 5.177 4.570 0.000 0.000 0.310 64 c C -0.674 173.424 174.090 0.013 0.000 1.306 64 c CA -1.186 55.196 56.329 0.088 0.000 1.426 64 c CB 1.077 43.617 42.510 0.049 0.000 1.800 64 c HN 0.100 nan 8.230 nan 0.000 0.470 65 N N 1.051 119.736 118.700 -0.026 0.000 2.399 65 N HA 0.491 5.231 4.740 0.000 0.000 0.295 65 N C -0.406 175.056 175.510 -0.080 0.000 1.048 65 N CA -0.093 52.932 53.050 -0.042 0.000 0.886 65 N CB 1.706 40.175 38.487 -0.031 0.000 1.185 65 N HN 0.948 nan 8.380 nan 0.000 0.487 66 D N 0.611 120.977 120.400 -0.057 0.000 2.513 66 D HA 0.199 4.839 4.640 0.000 0.000 0.222 66 D C 0.935 177.231 176.300 -0.008 0.000 1.210 66 D CA -0.121 53.844 54.000 -0.058 0.000 0.825 66 D CB -0.400 40.397 40.800 -0.006 0.000 1.037 66 D HN 0.669 nan 8.370 nan 0.000 0.506 67 G N 2.161 110.953 108.800 -0.014 0.000 2.180 67 G HA2 -0.387 3.573 3.960 0.000 0.000 0.263 67 G HA3 -0.387 3.573 3.960 0.000 0.000 0.263 67 G C 0.809 175.709 174.900 -0.000 0.000 0.989 67 G CA 0.664 45.759 45.100 -0.009 0.000 0.692 67 G HN 0.687 nan 8.290 nan 0.000 0.526 68 R N -0.967 119.538 120.500 0.010 0.000 2.563 68 R HA 0.315 4.655 4.340 0.000 0.000 0.443 68 R C -0.609 175.693 176.300 0.002 0.000 0.956 68 R CA 0.262 56.369 56.100 0.011 0.000 1.141 68 R CB 0.185 30.503 30.300 0.030 0.000 1.553 68 R HN 0.182 nan 8.270 nan 0.000 0.577 69 T N 2.990 117.535 114.554 -0.015 0.000 2.812 69 T HA 0.413 4.763 4.350 0.000 0.000 0.282 69 T C -2.751 171.907 174.700 -0.071 0.000 0.990 69 T CA -1.521 60.555 62.100 -0.041 0.000 0.960 69 T CB 2.094 70.937 68.868 -0.042 0.000 0.948 69 T HN 0.023 nan 8.240 nan 0.000 0.438 70 P HA 0.256 nan 4.420 nan 0.000 0.262 70 P C 0.987 178.202 177.300 -0.140 0.000 1.199 70 P CA 0.582 63.626 63.100 -0.093 0.000 0.763 70 P CB 0.126 31.776 31.700 -0.084 0.000 0.790 71 G N 2.425 111.150 108.800 -0.124 0.000 2.225 71 G HA2 -0.292 3.668 3.960 0.000 0.000 0.267 71 G HA3 -0.292 3.668 3.960 0.000 0.000 0.267 71 G C 0.482 175.255 174.900 -0.211 0.000 1.024 71 G CA 0.246 45.254 45.100 -0.153 0.000 0.784 71 G HN 0.758 nan 8.290 nan 0.000 0.507 72 S N -0.836 114.757 115.700 -0.178 0.000 2.596 72 S HA 0.182 4.652 4.470 0.000 0.000 0.298 72 S C 1.766 176.287 174.600 -0.131 0.000 1.255 72 S CA 0.531 58.624 58.200 -0.178 0.000 1.083 72 S CB 0.272 63.409 63.200 -0.105 0.000 0.837 72 S HN 0.525 nan 8.310 nan 0.000 0.499 73 R N 3.209 123.628 120.500 -0.136 0.000 2.276 73 R HA 0.103 4.443 4.340 0.000 0.000 0.196 73 R C 0.616 176.908 176.300 -0.014 0.000 0.961 73 R CA 0.173 56.246 56.100 -0.045 0.000 1.024 73 R CB -0.187 30.129 30.300 0.027 0.000 0.940 73 R HN 0.788 nan 8.270 nan 0.000 0.480 74 N N 1.341 120.032 118.700 -0.014 0.000 2.699 74 N HA -0.199 4.541 4.740 0.000 0.000 0.256 74 N C 0.309 175.871 175.510 0.086 0.000 0.993 74 N CA 0.290 53.363 53.050 0.038 0.000 0.759 74 N CB -0.955 37.545 38.487 0.022 0.000 0.906 74 N HN 0.288 nan 8.380 nan 0.000 0.541 75 L N -1.382 119.911 121.223 0.116 0.000 2.131 75 L HA -0.172 4.168 4.340 0.000 0.000 0.210 75 L C 2.099 179.123 176.870 0.256 0.000 1.092 75 L CA 1.306 56.255 54.840 0.182 0.000 0.759 75 L CB -0.236 41.930 42.059 0.179 0.000 0.903 75 L HN 0.441 nan 8.230 nan 0.000 0.435 76 c N -0.292 118.495 118.600 0.312 0.000 2.576 76 c HA 0.111 4.681 4.570 0.000 0.000 0.267 76 c C 1.287 175.449 174.090 0.120 0.000 1.364 76 c CA -0.323 56.129 56.329 0.204 0.000 1.723 76 c CB -1.922 40.704 42.510 0.193 0.000 1.778 76 c HN 0.726 nan 8.230 nan 0.000 0.572 77 N N 0.835 119.597 118.700 0.104 0.000 2.738 77 N HA -0.196 4.544 4.740 0.000 0.000 0.249 77 N C -0.640 174.896 175.510 0.043 0.000 1.047 77 N CA 1.056 54.142 53.050 0.061 0.000 0.707 77 N CB -1.289 37.230 38.487 0.054 0.000 0.937 77 N HN 0.763 nan 8.380 nan 0.000 0.545 78 I N -4.070 116.525 120.570 0.041 0.000 2.913 78 I HA 0.707 4.877 4.170 0.000 0.000 0.302 78 I C -2.653 173.458 176.117 -0.009 0.000 1.246 78 I CA -2.221 59.089 61.300 0.016 0.000 1.010 78 I CB 2.550 40.562 38.000 0.019 0.000 1.259 78 I HN -0.221 nan 8.210 nan 0.000 0.434 79 P HA 0.149 nan 4.420 nan 0.000 0.274 79 P C 0.256 177.479 177.300 -0.128 0.000 1.231 79 P CA -0.225 62.833 63.100 -0.071 0.000 0.790 79 P CB 1.394 33.059 31.700 -0.057 0.000 0.951 80 c N 0.768 119.218 118.600 -0.250 0.000 2.448 80 c HA -0.088 4.482 4.570 0.000 0.000 0.280 80 c C 3.016 176.873 174.090 -0.388 0.000 1.398 80 c CA 1.460 57.496 56.329 -0.487 0.000 1.774 80 c CB -1.778 40.065 42.510 -1.113 0.000 1.888 80 c HN 0.734 nan 8.230 nan 0.000 0.519 81 S N 2.216 117.775 115.700 -0.235 0.000 2.383 81 S HA -0.176 4.294 4.470 0.000 0.000 0.229 81 S C 1.994 176.563 174.600 -0.051 0.000 1.030 81 S CA 1.503 59.642 58.200 -0.102 0.000 1.002 81 S CB -0.560 62.605 63.200 -0.059 0.000 0.829 81 S HN 0.621 nan 8.310 nan 0.000 0.467 82 A N 2.013 124.801 122.820 -0.053 0.000 1.986 82 A HA 0.052 4.372 4.320 0.000 0.000 0.220 82 A C 2.213 179.796 177.584 -0.002 0.000 1.171 82 A CA 1.580 53.605 52.037 -0.020 0.000 0.640 82 A CB -0.854 18.136 19.000 -0.016 0.000 0.811 82 A HN 0.647 nan 8.150 nan 0.000 0.451 83 L N -1.109 120.113 121.223 -0.002 0.000 2.599 83 L HA 0.162 4.502 4.340 0.000 0.000 0.230 83 L C -0.036 176.888 176.870 0.090 0.000 1.141 83 L CA 0.046 54.916 54.840 0.051 0.000 0.877 83 L CB -0.297 41.817 42.059 0.093 0.000 1.009 83 L HN 0.247 nan 8.230 nan 0.000 0.447 84 L N 0.328 121.600 121.223 0.081 0.000 2.504 84 L HA 0.346 4.686 4.340 0.000 0.000 0.249 84 L C -0.058 176.851 176.870 0.066 0.000 1.120 84 L CA -0.024 54.875 54.840 0.100 0.000 0.997 84 L CB 0.828 42.958 42.059 0.120 0.000 1.349 84 L HN -0.005 nan 8.230 nan 0.000 0.439 85 S N -0.524 115.215 115.700 0.066 0.000 2.546 85 S HA 0.239 4.709 4.470 0.000 0.000 0.272 85 S C 0.839 175.478 174.600 0.065 0.000 1.140 85 S CA -0.155 58.074 58.200 0.049 0.000 0.920 85 S CB 1.855 65.078 63.200 0.037 0.000 1.083 85 S HN 0.488 nan 8.310 nan 0.000 0.476 86 S N 1.914 117.637 115.700 0.037 0.000 2.547 86 S HA -0.018 4.452 4.470 0.000 0.000 0.235 86 S C 0.343 175.004 174.600 0.100 0.000 0.980 86 S CA 0.651 58.865 58.200 0.023 0.000 0.941 86 S CB -0.461 62.701 63.200 -0.063 0.000 0.763 86 S HN 0.755 nan 8.310 nan 0.000 0.532 87 D N 1.883 122.336 120.400 0.089 0.000 2.313 87 D HA 0.203 4.843 4.640 0.000 0.000 0.239 87 D C 1.068 177.409 176.300 0.068 0.000 1.142 87 D CA -0.811 53.248 54.000 0.098 0.000 0.847 87 D CB 0.790 41.626 40.800 0.060 0.000 1.082 87 D HN 0.415 nan 8.370 nan 0.000 0.480 88 I N 0.921 121.510 120.570 0.032 0.000 3.444 88 I HA -0.036 4.134 4.170 0.000 0.000 0.287 88 I C 1.300 177.264 176.117 -0.255 0.000 1.302 88 I CA -0.092 61.138 61.300 -0.118 0.000 1.368 88 I CB -0.317 37.538 38.000 -0.243 0.000 1.048 88 I HN 0.127 nan 8.210 nan 0.000 0.487 89 T N 2.191 116.618 114.554 -0.213 0.000 2.592 89 T HA -0.329 4.021 4.350 0.000 0.000 0.267 89 T C 2.143 176.766 174.700 -0.127 0.000 1.060 89 T CA 2.519 64.516 62.100 -0.173 0.000 1.167 89 T CB -0.528 68.353 68.868 0.022 0.000 0.863 89 T HN 0.656 nan 8.240 nan 0.000 0.431 90 A N 1.096 123.877 122.820 -0.065 0.000 1.908 90 A HA -0.117 4.203 4.320 0.000 0.000 0.218 90 A C 2.653 180.203 177.584 -0.056 0.000 1.181 90 A CA 2.164 54.175 52.037 -0.043 0.000 0.627 90 A CB -0.966 18.026 19.000 -0.015 0.000 0.818 90 A HN 0.455 nan 8.150 nan 0.000 0.445 91 S N -0.619 115.044 115.700 -0.062 0.000 2.368 91 S HA -0.132 4.338 4.470 0.000 0.000 0.225 91 S C 1.902 176.433 174.600 -0.115 0.000 1.030 91 S CA 1.414 59.582 58.200 -0.053 0.000 0.999 91 S CB -0.441 62.734 63.200 -0.042 0.000 0.844 91 S HN 0.345 nan 8.310 nan 0.000 0.459 92 V N 2.829 122.614 119.914 -0.215 0.000 2.295 92 V HA -0.156 3.964 4.120 0.000 0.000 0.246 92 V C 2.118 178.058 176.094 -0.256 0.000 1.049 92 V CA 1.578 63.694 62.300 -0.307 0.000 1.024 92 V CB -0.717 30.832 31.823 -0.457 0.000 0.648 92 V HN 0.424 nan 8.190 nan 0.000 0.447 93 N N -0.820 117.769 118.700 -0.184 0.000 2.289 93 N HA -0.173 4.567 4.740 0.000 0.000 0.184 93 N C 1.740 177.188 175.510 -0.103 0.000 1.016 93 N CA 1.704 54.672 53.050 -0.136 0.000 0.872 93 N CB -0.631 37.810 38.487 -0.076 0.000 0.973 93 N HN 0.586 nan 8.380 nan 0.000 0.433 94 c N 0.325 118.876 118.600 -0.081 0.000 2.504 94 c HA 0.345 4.915 4.570 0.000 0.000 0.279 94 c C 2.698 176.715 174.090 -0.122 0.000 1.358 94 c CA 0.550 56.835 56.329 -0.073 0.000 1.747 94 c CB -1.068 41.431 42.510 -0.019 0.000 2.037 94 c HN 0.432 nan 8.230 nan 0.000 0.503 95 A N 1.041 123.838 122.820 -0.038 0.000 1.917 95 A HA -0.213 4.107 4.320 0.000 0.000 0.219 95 A C 2.204 179.831 177.584 0.073 0.000 1.182 95 A CA 1.963 54.090 52.037 0.151 0.000 0.633 95 A CB -0.616 18.461 19.000 0.128 0.000 0.819 95 A HN 0.755 nan 8.150 nan 0.000 0.448 96 K N -0.524 119.800 120.400 -0.126 0.000 2.032 96 K HA -0.210 4.110 4.320 0.000 0.000 0.209 96 K C 2.244 178.864 176.600 0.033 0.000 1.048 96 K CA 1.822 58.036 56.287 -0.122 0.000 0.927 96 K CB -0.193 32.106 32.500 -0.334 0.000 0.712 96 K HN 0.543 nan 8.250 nan 0.000 0.441 97 K N 1.243 121.616 120.400 -0.046 0.000 2.097 97 K HA -0.115 4.205 4.320 0.000 0.000 0.206 97 K C 2.017 178.520 176.600 -0.161 0.000 1.049 97 K CA 1.079 57.340 56.287 -0.044 0.000 0.933 97 K CB -0.039 32.447 32.500 -0.024 0.000 0.717 97 K HN 0.038 nan 8.250 nan 0.000 0.442 98 I N 0.244 120.579 120.570 -0.391 0.000 2.179 98 I HA -0.246 3.924 4.170 0.000 0.000 0.242 98 I C 2.264 178.204 176.117 -0.294 0.000 1.088 98 I CA 0.875 61.764 61.300 -0.686 0.000 1.357 98 I CB -0.267 37.082 38.000 -1.085 0.000 1.051 98 I HN 0.044 nan 8.210 nan 0.000 0.409 99 V N -0.145 119.760 119.914 -0.015 0.000 2.720 99 V HA -0.216 3.904 4.120 0.000 0.000 0.256 99 V C 2.122 178.295 176.094 0.132 0.000 1.082 99 V CA 2.094 64.478 62.300 0.140 0.000 1.101 99 V CB -0.131 31.972 31.823 0.466 0.000 0.693 99 V HN 0.385 nan 8.190 nan 0.000 0.479 100 S N -0.501 115.270 115.700 0.120 0.000 2.603 100 S HA -0.035 4.435 4.470 0.000 0.000 0.220 100 S C 1.278 175.910 174.600 0.054 0.000 0.967 100 S CA 0.814 59.075 58.200 0.101 0.000 0.920 100 S CB -0.159 63.115 63.200 0.124 0.000 0.773 100 S HN 0.789 nan 8.310 nan 0.000 0.529 101 D N 0.294 120.710 120.400 0.027 0.000 2.339 101 D HA 0.227 4.867 4.640 0.000 0.000 0.217 101 D C 1.331 177.639 176.300 0.014 0.000 1.050 101 D CA 0.749 54.771 54.000 0.037 0.000 0.856 101 D CB 0.044 40.891 40.800 0.077 0.000 0.922 101 D HN 0.376 nan 8.370 nan 0.000 0.518 102 G N 0.298 109.105 108.800 0.012 0.000 2.336 102 G HA2 -0.244 3.716 3.960 0.000 0.000 0.194 102 G HA3 -0.244 3.716 3.960 0.000 0.000 0.194 102 G C 0.937 175.842 174.900 0.009 0.000 0.999 102 G CA 0.030 45.135 45.100 0.008 0.000 0.669 102 G HN 0.243 nan 8.290 nan 0.000 0.482 103 N N 0.911 119.609 118.700 -0.002 0.000 2.187 103 N HA 0.445 5.185 4.740 0.000 0.000 0.212 103 N C 1.445 176.968 175.510 0.022 0.000 1.152 103 N CA 1.795 54.847 53.050 0.004 0.000 0.872 103 N CB 0.457 38.925 38.487 -0.031 0.000 1.025 103 N HN 1.472 nan 8.380 nan 0.000 0.514 104 G N 1.225 110.049 108.800 0.040 0.000 2.575 104 G HA2 -0.323 3.637 3.960 0.000 0.000 0.267 104 G HA3 -0.323 3.637 3.960 0.000 0.000 0.267 104 G C 0.621 175.407 174.900 -0.190 0.000 1.264 104 G CA 0.331 45.473 45.100 0.071 0.000 0.935 104 G HN 0.258 nan 8.290 nan 0.000 0.568 105 M N 1.475 120.698 119.600 -0.627 0.000 2.563 105 M HA 0.095 4.575 4.480 0.000 0.000 0.231 105 M C 1.798 177.837 176.300 -0.435 0.000 1.136 105 M CA 0.245 55.027 55.300 -0.862 0.000 1.026 105 M CB -0.269 30.986 32.600 -2.243 0.000 1.597 105 M HN 0.471 nan 8.290 nan 0.000 0.495 106 N N 1.368 120.035 118.700 -0.055 0.000 2.520 106 N HA -0.066 4.674 4.740 0.000 0.000 0.185 106 N C 1.699 177.252 175.510 0.072 0.000 1.068 106 N CA 0.937 54.120 53.050 0.221 0.000 0.911 106 N CB 0.049 38.659 38.487 0.205 0.000 0.961 106 N HN 0.390 nan 8.380 nan 0.000 0.446 107 A N 0.661 123.412 122.820 -0.115 0.000 2.032 107 A HA -0.132 4.188 4.320 0.000 0.000 0.221 107 A C 0.698 178.079 177.584 -0.339 0.000 1.165 107 A CA 0.769 52.612 52.037 -0.323 0.000 0.645 107 A CB -0.215 18.378 19.000 -0.678 0.000 0.807 107 A HN 0.311 nan 8.150 nan 0.000 0.453 108 W N -0.012 121.278 121.300 -0.017 0.000 2.314 108 W HA 0.406 5.066 4.660 0.000 0.000 0.310 108 W C 0.732 177.325 176.519 0.123 0.000 1.075 108 W CA -0.934 56.435 57.345 0.040 0.000 1.253 108 W CB 1.122 30.572 29.460 -0.016 0.000 1.238 108 W HN -0.010 nan 8.180 nan 0.000 0.440 109 V N 3.666 123.739 119.914 0.265 0.000 2.282 109 V HA -0.358 3.762 4.120 0.000 0.000 0.249 109 V C 2.256 178.443 176.094 0.155 0.000 1.057 109 V CA 2.820 65.226 62.300 0.177 0.000 1.032 109 V CB -1.226 30.673 31.823 0.126 0.000 0.645 109 V HN 0.711 nan 8.190 nan 0.000 0.447 110 A N -1.060 121.869 122.820 0.182 0.000 1.898 110 A HA -0.253 4.067 4.320 0.000 0.000 0.216 110 A C 1.950 179.572 177.584 0.064 0.000 1.181 110 A CA 1.702 53.800 52.037 0.102 0.000 0.620 110 A CB -0.922 18.168 19.000 0.150 0.000 0.819 110 A HN 0.724 nan 8.150 nan 0.000 0.442 111 W N 0.726 122.016 121.300 -0.018 0.000 2.338 111 W HA -0.194 4.466 4.660 0.000 0.000 0.304 111 W C 2.379 178.858 176.519 -0.068 0.000 1.212 111 W CA 2.089 59.387 57.345 -0.079 0.000 1.264 111 W CB -0.154 29.238 29.460 -0.114 0.000 1.142 111 W HN 0.222 nan 8.180 nan 0.000 0.512 112 R N -0.241 120.324 120.500 0.107 0.000 2.096 112 R HA -0.168 4.172 4.340 0.000 0.000 0.235 112 R C 1.657 177.818 176.300 -0.233 0.000 1.127 112 R CA 1.670 57.722 56.100 -0.080 0.000 0.968 112 R CB -0.484 29.886 30.300 0.116 0.000 0.861 112 R HN 0.230 nan 8.270 nan 0.000 0.440 113 N N -0.247 118.340 118.700 -0.187 0.000 2.392 113 N HA -0.020 4.720 4.740 0.000 0.000 0.177 113 N C 0.962 176.276 175.510 -0.326 0.000 1.066 113 N CA 0.734 53.657 53.050 -0.212 0.000 0.895 113 N CB 0.390 38.785 38.487 -0.153 0.000 0.988 113 N HN 0.255 nan 8.380 nan 0.000 0.457 114 R N -1.486 118.746 120.500 -0.447 0.000 2.556 114 R HA 0.357 4.697 4.340 0.000 0.000 0.276 114 R C 0.767 176.794 176.300 -0.454 0.000 0.931 114 R CA 0.114 55.850 56.100 -0.606 0.000 1.061 114 R CB 0.134 29.629 30.300 -1.342 0.000 1.432 114 R HN 0.117 nan 8.270 nan 0.000 0.547 115 c N 0.958 119.253 118.600 -0.510 0.000 2.735 115 c HA 0.228 4.798 4.570 0.000 0.000 0.444 115 c C 1.124 174.841 174.090 -0.621 0.000 1.331 115 c CA -0.404 55.652 56.329 -0.456 0.000 2.225 115 c CB 0.360 42.587 42.510 -0.471 0.000 2.917 115 c HN 0.293 nan 8.230 nan 0.000 0.567 116 K N 1.580 121.324 120.400 -1.094 0.000 2.447 116 K HA 0.323 4.643 4.320 0.000 0.000 0.281 116 K C 1.087 177.458 176.600 -0.383 0.000 1.031 116 K CA 1.199 56.915 56.287 -0.951 0.000 1.019 116 K CB -0.141 31.662 32.500 -1.161 0.000 0.918 116 K HN 0.623 nan 8.250 nan 0.000 0.476 117 G N 2.802 111.493 108.800 -0.182 0.000 2.168 117 G HA2 -0.303 3.657 3.960 0.000 0.000 0.257 117 G HA3 -0.303 3.657 3.960 0.000 0.000 0.257 117 G C 0.167 175.025 174.900 -0.070 0.000 0.997 117 G CA 0.860 45.908 45.100 -0.087 0.000 0.708 117 G HN 0.873 nan 8.290 nan 0.000 0.520 118 T N -3.171 111.341 114.554 -0.069 0.000 2.910 118 T HA 0.575 4.925 4.350 0.000 0.000 0.279 118 T C -0.141 174.586 174.700 0.044 0.000 0.989 118 T CA 0.023 62.116 62.100 -0.011 0.000 0.968 118 T CB 2.108 70.978 68.868 0.003 0.000 1.135 118 T HN 0.001 nan 8.240 nan 0.000 0.562 119 D N 1.317 121.754 120.400 0.062 0.000 2.563 119 D HA 0.165 4.805 4.640 0.000 0.000 0.222 119 D C 1.629 178.012 176.300 0.138 0.000 1.145 119 D CA -0.588 53.457 54.000 0.076 0.000 1.001 119 D CB 0.005 40.827 40.800 0.037 0.000 1.049 119 D HN 0.484 nan 8.370 nan 0.000 0.515 120 V N 1.138 121.176 119.914 0.206 0.000 2.759 120 V HA -0.162 3.958 4.120 0.000 0.000 0.256 120 V C 1.907 178.198 176.094 0.328 0.000 1.080 120 V CA 0.847 63.362 62.300 0.360 0.000 1.101 120 V CB -0.442 31.570 31.823 0.315 0.000 0.698 120 V HN 0.284 nan 8.190 nan 0.000 0.477 121 Q N 1.042 120.962 119.800 0.199 0.000 2.291 121 Q HA -0.032 4.308 4.340 0.000 0.000 0.206 121 Q C 2.491 178.556 176.000 0.108 0.000 0.976 121 Q CA 1.740 57.639 55.803 0.160 0.000 0.875 121 Q CB -0.719 28.086 28.738 0.112 0.000 0.927 121 Q HN 0.765 nan 8.270 nan 0.000 0.450 122 A N 0.129 122.970 122.820 0.036 0.000 1.927 122 A HA -0.212 4.108 4.320 0.000 0.000 0.220 122 A C 1.724 179.215 177.584 -0.155 0.000 1.185 122 A CA 1.500 53.469 52.037 -0.112 0.000 0.639 122 A CB -1.218 17.636 19.000 -0.243 0.000 0.820 122 A HN 0.507 nan 8.150 nan 0.000 0.451 123 W N -0.234 121.117 121.300 0.086 0.000 2.424 123 W HA -0.031 4.629 4.660 0.000 0.000 0.264 123 W C 1.570 178.135 176.519 0.077 0.000 1.229 123 W CA 1.102 58.506 57.345 0.099 0.000 1.208 123 W CB -0.201 29.338 29.460 0.132 0.000 1.127 123 W HN 0.588 nan 8.180 nan 0.000 0.588 124 I N -2.892 117.801 120.570 0.206 0.000 4.082 124 I HA 0.289 4.459 4.170 0.000 0.000 0.337 124 I C 0.532 176.695 176.117 0.077 0.000 1.352 124 I CA -0.498 60.887 61.300 0.142 0.000 1.097 124 I CB -0.256 37.827 38.000 0.138 0.000 1.048 124 I HN -0.355 nan 8.210 nan 0.000 0.393 125 R N 2.179 122.705 120.500 0.044 0.000 2.389 125 R HA 0.483 4.823 4.340 0.000 0.000 0.295 125 R C 1.081 177.385 176.300 0.006 0.000 1.075 125 R CA 0.523 56.632 56.100 0.015 0.000 1.005 125 R CB 0.714 31.007 30.300 -0.012 0.000 0.987 125 R HN 0.566 nan 8.270 nan 0.000 0.452 126 G N 1.436 110.241 108.800 0.009 0.000 2.194 126 G HA2 -0.286 3.674 3.960 0.000 0.000 0.236 126 G HA3 -0.286 3.674 3.960 0.000 0.000 0.236 126 G C 0.731 175.639 174.900 0.013 0.000 0.987 126 G CA 0.084 45.188 45.100 0.006 0.000 0.635 126 G HN 0.637 nan 8.290 nan 0.000 0.520 127 c N 0.631 119.244 118.600 0.021 0.000 2.626 127 c HA 0.447 5.017 4.570 0.000 0.000 0.266 127 c C 1.507 175.608 174.090 0.019 0.000 1.317 127 c CA -0.162 56.180 56.329 0.022 0.000 1.716 127 c CB -0.846 41.683 42.510 0.032 0.000 1.819 127 c HN 0.589 nan 8.230 nan 0.000 0.578 128 R N 0.349 120.860 120.500 0.017 0.000 3.059 128 R HA -0.132 4.208 4.340 0.000 0.000 0.251 128 R C -0.483 175.826 176.300 0.015 0.000 0.886 128 R CA 0.343 56.452 56.100 0.014 0.000 0.634 128 R CB -2.122 28.184 30.300 0.010 0.000 1.282 128 R HN 0.571 nan 8.270 nan 0.000 0.487 129 L N 0.000 121.234 121.223 0.019 0.000 2.949 129 L HA 0.000 4.340 4.340 0.000 0.000 0.249 129 L CA 0.000 54.851 54.840 0.018 0.000 0.813 129 L CB 0.000 42.075 42.059 0.027 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502