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 1dkk_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNS QATNRNTDGS DATA SEQUENCE TDYGVLQINS RWWcNDGKTP GSRNLcNIPc SALLSSDITA TVNcAKKIVS 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 0.000 176.509 176.600 -0.151 0.000 0.988 1 K CA 0.000 56.184 56.287 -0.172 0.000 0.838 1 K CB 0.000 32.291 32.500 -0.348 0.000 1.064 2 V N 5.420 125.262 119.914 -0.121 0.000 2.328 2 V HA 0.413 4.531 4.120 -0.004 0.000 0.278 2 V C -0.300 175.781 176.094 -0.022 0.000 1.021 2 V CA -0.546 61.765 62.300 0.019 0.000 0.838 2 V CB 0.199 32.056 31.823 0.058 0.000 0.999 2 V HN 0.533 nan 8.190 nan 0.000 0.447 3 F N 2.458 122.440 119.950 0.053 0.000 2.410 3 F HA 0.554 5.079 4.527 -0.004 0.000 0.334 3 F C 1.370 177.124 175.800 -0.077 0.000 1.134 3 F CA 0.309 58.287 58.000 -0.037 0.000 1.227 3 F CB 0.626 39.556 39.000 -0.117 0.000 1.194 3 F HN 0.539 nan 8.300 nan 0.000 0.571 4 G N 1.146 110.004 108.800 0.097 0.000 2.539 4 G HA2 0.184 4.142 3.960 -0.004 0.000 0.258 4 G HA3 0.184 4.142 3.960 -0.004 0.000 0.258 4 G C 0.799 175.581 174.900 -0.197 0.000 1.202 4 G CA -0.564 44.537 45.100 0.003 0.000 0.851 4 G HN 0.796 nan 8.290 nan 0.000 0.556 5 R N 0.101 120.473 120.500 -0.213 0.000 2.094 5 R HA -0.143 4.195 4.340 -0.004 0.000 0.239 5 R C 2.266 178.421 176.300 -0.243 0.000 1.137 5 R CA 2.254 58.130 56.100 -0.372 0.000 0.943 5 R CB -0.609 29.689 30.300 -0.002 0.000 0.850 5 R HN 0.526 nan 8.270 nan 0.000 0.433 6 c N 0.483 119.026 118.600 -0.096 0.000 2.448 6 c HA 0.029 4.597 4.570 -0.004 0.000 0.280 6 c C 2.438 176.493 174.090 -0.058 0.000 1.398 6 c CA 0.352 56.649 56.329 -0.053 0.000 1.774 6 c CB -0.655 41.847 42.510 -0.013 0.000 1.888 6 c HN 0.642 nan 8.230 nan 0.000 0.519 7 E N 0.779 120.949 120.200 -0.050 0.000 2.051 7 E HA -0.222 4.126 4.350 -0.004 0.000 0.192 7 E C 2.065 178.637 176.600 -0.046 0.000 0.991 7 E CA 1.087 57.494 56.400 0.012 0.000 0.799 7 E CB -0.151 29.609 29.700 0.101 0.000 0.748 7 E HN 0.476 nan 8.360 nan 0.000 0.449 8 L N 0.959 122.062 121.223 -0.200 0.000 2.056 8 L HA -0.053 4.285 4.340 -0.004 0.000 0.207 8 L C 2.278 178.987 176.870 -0.269 0.000 1.078 8 L CA 2.113 56.697 54.840 -0.426 0.000 0.749 8 L CB -0.856 40.823 42.059 -0.634 0.000 0.901 8 L HN 0.171 nan 8.230 nan 0.000 0.433 9 A N -0.245 122.463 122.820 -0.186 0.000 1.873 9 A HA -0.210 4.107 4.320 -0.004 0.000 0.218 9 A C 2.485 180.029 177.584 -0.066 0.000 1.193 9 A CA 2.372 54.357 52.037 -0.087 0.000 0.629 9 A CB -1.388 17.596 19.000 -0.027 0.000 0.826 9 A HN 0.580 nan 8.150 nan 0.000 0.447 10 A N -0.286 122.502 122.820 -0.054 0.000 1.892 10 A HA 0.070 4.387 4.320 -0.004 0.000 0.218 10 A C 2.547 180.108 177.584 -0.038 0.000 1.188 10 A CA 2.578 54.594 52.037 -0.035 0.000 0.631 10 A CB -1.166 17.822 19.000 -0.020 0.000 0.822 10 A HN 1.220 nan 8.150 nan 0.000 0.447 11 A N -0.847 121.946 122.820 -0.046 0.000 1.902 11 A HA -0.140 4.177 4.320 -0.004 0.000 0.217 11 A C 2.274 179.888 177.584 0.048 0.000 1.181 11 A CA 1.912 53.953 52.037 0.006 0.000 0.623 11 A CB -0.525 18.447 19.000 -0.047 0.000 0.818 11 A HN 0.549 nan 8.150 nan 0.000 0.443 12 M N -1.118 118.432 119.600 -0.082 0.000 2.175 12 M HA -0.133 4.345 4.480 -0.004 0.000 0.264 12 M C 2.265 178.508 176.300 -0.094 0.000 1.063 12 M CA 1.938 57.162 55.300 -0.126 0.000 1.119 12 M CB -0.240 32.246 32.600 -0.190 0.000 1.377 12 M HN 0.470 nan 8.290 nan 0.000 0.415 13 K N 0.502 120.863 120.400 -0.065 0.000 2.026 13 K HA -0.149 4.169 4.320 -0.004 0.000 0.208 13 K C 1.965 178.522 176.600 -0.073 0.000 1.048 13 K CA 1.430 57.685 56.287 -0.053 0.000 0.929 13 K CB -0.002 32.482 32.500 -0.028 0.000 0.713 13 K HN 0.215 nan 8.250 nan 0.000 0.439 14 R N -0.638 119.807 120.500 -0.093 0.000 2.159 14 R HA -0.141 4.196 4.340 -0.004 0.000 0.237 14 R C 1.288 177.406 176.300 -0.303 0.000 1.131 14 R CA 1.524 57.512 56.100 -0.187 0.000 0.982 14 R CB -0.283 29.879 30.300 -0.230 0.000 0.868 14 R HN 0.433 nan 8.270 nan 0.000 0.453 15 H N -1.442 117.546 119.070 -0.137 0.000 2.529 15 H HA 0.193 4.747 4.556 -0.004 0.000 0.277 15 H C 0.990 176.196 175.328 -0.203 0.000 1.004 15 H CA 0.522 56.468 56.048 -0.170 0.000 1.167 15 H CB 0.900 30.537 29.762 -0.209 0.000 1.445 15 H HN 0.408 nan 8.280 nan 0.000 0.554 16 G N 0.570 109.312 108.800 -0.096 0.000 2.136 16 G HA2 -0.285 3.673 3.960 -0.004 0.000 0.242 16 G HA3 -0.285 3.673 3.960 -0.004 0.000 0.242 16 G C 0.966 175.791 174.900 -0.126 0.000 0.989 16 G CA 0.413 45.464 45.100 -0.082 0.000 0.682 16 G HN 0.438 nan 8.290 nan 0.000 0.522 17 L N -0.054 121.012 121.223 -0.261 0.000 2.313 17 L HA 0.121 4.458 4.340 -0.004 0.000 0.214 17 L C 1.309 178.117 176.870 -0.104 0.000 1.119 17 L CA 0.402 54.962 54.840 -0.466 0.000 0.809 17 L CB -0.129 41.353 42.059 -0.963 0.000 0.933 17 L HN 0.218 nan 8.230 nan 0.000 0.449 18 D N 1.250 121.658 120.400 0.013 0.000 2.412 18 D HA -0.077 4.560 4.640 -0.004 0.000 0.257 18 D C 0.571 176.987 176.300 0.194 0.000 1.217 18 D CA 0.510 54.592 54.000 0.137 0.000 0.897 18 D CB 0.220 41.072 40.800 0.086 0.000 1.132 18 D HN 0.060 nan 8.370 nan 0.000 0.493 19 N N 2.213 121.078 118.700 0.276 0.000 2.800 19 N HA -0.312 4.426 4.740 -0.004 0.000 0.250 19 N C -0.611 175.044 175.510 0.241 0.000 1.078 19 N CA 0.394 53.580 53.050 0.225 0.000 0.804 19 N CB -1.924 36.636 38.487 0.122 0.000 1.135 19 N HN 0.535 nan 8.380 nan 0.000 0.565 20 Y N 2.562 123.006 120.300 0.241 0.000 2.650 20 Y HA 0.026 4.574 4.550 -0.004 0.000 0.331 20 Y C 1.306 177.398 175.900 0.321 0.000 1.165 20 Y CA 0.478 58.704 58.100 0.209 0.000 1.473 20 Y CB 0.402 38.934 38.460 0.119 0.000 1.224 20 Y HN 0.064 nan 8.280 nan 0.000 0.533 21 R N 3.697 124.032 120.500 -0.275 0.000 3.758 21 R HA -0.216 4.122 4.340 -0.004 0.000 0.299 21 R C 0.977 177.233 176.300 -0.074 0.000 1.182 21 R CA 0.963 56.995 56.100 -0.114 0.000 0.809 21 R CB -2.325 28.020 30.300 0.074 0.000 1.249 21 R HN 1.433 nan 8.270 nan 0.000 0.497 22 G N -1.107 107.661 108.800 -0.054 0.000 2.148 22 G HA2 -0.368 3.590 3.960 -0.004 0.000 0.254 22 G HA3 -0.368 3.590 3.960 -0.004 0.000 0.254 22 G C -0.272 174.540 174.900 -0.146 0.000 0.981 22 G CA 0.544 45.574 45.100 -0.117 0.000 0.670 22 G HN 0.387 nan 8.290 nan 0.000 0.528 23 Y N 2.251 122.633 120.300 0.137 0.000 2.454 23 Y HA 0.521 5.069 4.550 -0.004 0.000 0.345 23 Y C 1.250 177.289 175.900 0.232 0.000 0.970 23 Y CA -0.412 57.756 58.100 0.113 0.000 1.204 23 Y CB 1.017 39.444 38.460 -0.053 0.000 1.122 23 Y HN 0.398 nan 8.280 nan 0.000 0.514 24 S N 2.345 118.221 115.700 0.293 0.000 2.569 24 S HA -0.049 4.419 4.470 -0.004 0.000 0.274 24 S C 1.238 176.051 174.600 0.354 0.000 1.353 24 S CA -0.693 57.669 58.200 0.270 0.000 1.023 24 S CB 0.693 64.011 63.200 0.195 0.000 0.876 24 S HN 0.759 nan 8.310 nan 0.000 0.540 25 L N 2.933 124.340 121.223 0.307 0.000 2.081 25 L HA 0.052 4.390 4.340 -0.004 0.000 0.212 25 L C 2.451 179.500 176.870 0.298 0.000 1.080 25 L CA 2.459 57.489 54.840 0.316 0.000 0.754 25 L CB -1.534 40.634 42.059 0.181 0.000 0.893 25 L HN 1.016 nan 8.230 nan 0.000 0.433 26 G N -0.820 108.137 108.800 0.261 0.000 2.469 26 G HA2 -0.345 3.612 3.960 -0.004 0.000 0.219 26 G HA3 -0.345 3.612 3.960 -0.004 0.000 0.219 26 G C 1.520 176.571 174.900 0.253 0.000 1.150 26 G CA 0.899 46.176 45.100 0.294 0.000 0.763 26 G HN 0.476 nan 8.290 nan 0.000 0.561 27 N N 0.266 119.094 118.700 0.214 0.000 2.104 27 N HA -0.127 4.611 4.740 -0.004 0.000 0.190 27 N C 1.998 177.458 175.510 -0.084 0.000 1.024 27 N CA 1.345 54.484 53.050 0.148 0.000 0.853 27 N CB -0.329 38.194 38.487 0.060 0.000 1.008 27 N HN 0.610 nan 8.380 nan 0.000 0.424 28 W N 1.039 122.313 121.300 -0.045 0.000 2.381 28 W HA -0.036 4.622 4.660 -0.004 0.000 0.301 28 W C 2.378 178.798 176.519 -0.165 0.000 1.205 28 W CA 0.120 57.344 57.345 -0.203 0.000 1.285 28 W CB -0.707 28.634 29.460 -0.199 0.000 1.133 28 W HN -0.188 nan 8.180 nan 0.000 0.521 29 V N -0.515 119.483 119.914 0.140 0.000 2.427 29 V HA -0.318 3.800 4.120 -0.004 0.000 0.248 29 V C 2.142 178.184 176.094 -0.087 0.000 1.051 29 V CA 1.695 64.046 62.300 0.085 0.000 1.048 29 V CB -1.113 30.802 31.823 0.154 0.000 0.666 29 V HN 0.427 nan 8.190 nan 0.000 0.456 30 c N 0.377 118.799 118.600 -0.298 0.000 2.429 30 c HA -0.070 4.498 4.570 -0.004 0.000 0.277 30 c C 3.083 176.982 174.090 -0.319 0.000 1.262 30 c CA 0.813 56.673 56.329 -0.783 0.000 1.733 30 c CB -1.173 40.959 42.510 -0.629 0.000 2.010 30 c HN 0.578 nan 8.230 nan 0.000 0.483 31 A N 0.503 123.267 122.820 -0.092 0.000 1.877 31 A HA 0.065 4.383 4.320 -0.004 0.000 0.216 31 A C 2.497 179.998 177.584 -0.139 0.000 1.186 31 A CA 2.328 54.329 52.037 -0.060 0.000 0.620 31 A CB -1.265 17.561 19.000 -0.291 0.000 0.822 31 A HN 0.857 nan 8.150 nan 0.000 0.443 32 A N -0.054 122.686 122.820 -0.134 0.000 1.933 32 A HA -0.168 4.150 4.320 -0.004 0.000 0.218 32 A C 2.054 179.490 177.584 -0.246 0.000 1.175 32 A CA 2.402 54.400 52.037 -0.065 0.000 0.628 32 A CB -0.432 18.632 19.000 0.107 0.000 0.814 32 A HN 0.563 nan 8.150 nan 0.000 0.444 33 K N -0.675 119.414 120.400 -0.519 0.000 2.002 33 K HA -0.112 4.206 4.320 -0.004 0.000 0.209 33 K C 1.345 177.404 176.600 -0.902 0.000 1.048 33 K CA 2.036 57.584 56.287 -1.231 0.000 0.930 33 K CB -0.578 31.059 32.500 -1.439 0.000 0.714 33 K HN 0.352 nan 8.250 nan 0.000 0.438 34 F N 1.172 120.905 119.950 -0.363 0.000 2.416 34 F HA 0.102 4.626 4.527 -0.004 0.000 0.296 34 F C 2.183 177.908 175.800 -0.124 0.000 1.099 34 F CA 0.606 58.479 58.000 -0.212 0.000 1.427 34 F CB -0.083 38.815 39.000 -0.170 0.000 1.079 34 F HN 0.077 nan 8.300 nan 0.000 0.536 35 E N -0.138 120.070 120.200 0.013 0.000 2.051 35 E HA -0.082 4.266 4.350 -0.004 0.000 0.189 35 E C 1.993 178.596 176.600 0.005 0.000 0.979 35 E CA 1.711 58.142 56.400 0.051 0.000 0.803 35 E CB -0.327 29.416 29.700 0.071 0.000 0.761 35 E HN 0.402 nan 8.360 nan 0.000 0.451 36 S N -0.811 114.851 115.700 -0.062 0.000 2.787 36 S HA 0.099 4.567 4.470 -0.004 0.000 0.255 36 S C 0.466 174.997 174.600 -0.115 0.000 1.051 36 S CA 0.159 58.332 58.200 -0.045 0.000 1.124 36 S CB 0.255 63.468 63.200 0.021 0.000 1.104 36 S HN 0.068 nan 8.310 nan 0.000 0.623 37 N N 1.211 119.725 118.700 -0.310 0.000 2.725 37 N HA -0.222 4.516 4.740 -0.004 0.000 0.249 37 N C -0.457 174.853 175.510 -0.332 0.000 1.103 37 N CA 0.953 53.717 53.050 -0.476 0.000 0.707 37 N CB -2.332 36.008 38.487 -0.246 0.000 1.043 37 N HN 0.605 nan 8.380 nan 0.000 0.553 38 F N -3.014 116.930 119.950 -0.012 0.000 2.953 38 F HA -0.258 4.267 4.527 -0.004 0.000 0.292 38 F C 0.839 176.735 175.800 0.159 0.000 0.747 38 F CA 0.888 58.931 58.000 0.073 0.000 1.222 38 F CB -2.214 36.842 39.000 0.093 0.000 1.457 38 F HN 0.539 nan 8.300 nan 0.000 0.383 39 N N 0.366 119.206 118.700 0.233 0.000 2.439 39 N HA 0.333 5.071 4.740 -0.004 0.000 0.249 39 N C 1.150 176.765 175.510 0.175 0.000 1.003 39 N CA 0.571 53.724 53.050 0.171 0.000 0.942 39 N CB 0.957 39.497 38.487 0.089 0.000 1.115 39 N HN 0.171 nan 8.380 nan 0.000 0.505 40 S N 2.990 118.813 115.700 0.205 0.000 2.447 40 S HA -0.158 4.310 4.470 -0.004 0.000 0.233 40 S C 1.264 175.945 174.600 0.134 0.000 1.006 40 S CA 0.871 59.191 58.200 0.199 0.000 0.957 40 S CB -0.003 63.337 63.200 0.234 0.000 0.773 40 S HN 0.725 nan 8.310 nan 0.000 0.507 41 Q N 0.893 120.753 119.800 0.100 0.000 2.403 41 Q HA 0.448 4.786 4.340 -0.004 0.000 0.203 41 Q C 0.626 176.675 176.000 0.082 0.000 0.932 41 Q CA 0.137 55.992 55.803 0.087 0.000 0.945 41 Q CB 0.114 28.887 28.738 0.058 0.000 1.045 41 Q HN 0.721 nan 8.270 nan 0.000 0.511 42 A N 1.487 124.353 122.820 0.077 0.000 2.546 42 A HA 0.234 4.552 4.320 -0.004 0.000 0.243 42 A C 0.340 177.937 177.584 0.023 0.000 1.063 42 A CA 0.477 52.542 52.037 0.047 0.000 0.757 42 A CB 0.012 19.039 19.000 0.045 0.000 0.991 42 A HN 0.249 nan 8.150 nan 0.000 0.503 43 T N 0.055 114.591 114.554 -0.030 0.000 2.916 43 T HA 0.631 4.979 4.350 -0.004 0.000 0.305 43 T C -0.895 173.730 174.700 -0.126 0.000 1.119 43 T CA -0.865 61.149 62.100 -0.143 0.000 1.008 43 T CB 1.519 70.282 68.868 -0.176 0.000 1.129 43 T HN 0.650 nan 8.240 nan 0.000 0.480 44 N N 0.589 119.183 118.700 -0.177 0.000 2.371 44 N HA 0.421 5.159 4.740 -0.004 0.000 0.291 44 N C -0.598 174.841 175.510 -0.119 0.000 1.053 44 N CA -0.899 52.089 53.050 -0.103 0.000 0.870 44 N CB 1.735 40.191 38.487 -0.050 0.000 1.503 44 N HN 0.827 nan 8.380 nan 0.000 0.485 45 R N 2.098 122.551 120.500 -0.078 0.000 2.390 45 R HA 0.424 4.762 4.340 -0.004 0.000 0.291 45 R C -0.912 175.367 176.300 -0.035 0.000 1.070 45 R CA -0.544 55.520 56.100 -0.061 0.000 1.014 45 R CB 0.467 30.744 30.300 -0.039 0.000 1.007 45 R HN 0.391 nan 8.270 nan 0.000 0.466 46 N N 2.068 120.753 118.700 -0.026 0.000 2.408 46 N HA 0.035 4.773 4.740 -0.004 0.000 0.280 46 N C 0.582 176.088 175.510 -0.007 0.000 1.002 46 N CA -0.234 52.810 53.050 -0.008 0.000 0.907 46 N CB 1.988 40.477 38.487 0.004 0.000 1.161 46 N HN 0.803 nan 8.380 nan 0.000 0.488 47 T N -1.871 112.682 114.554 -0.002 0.000 2.946 47 T HA -0.253 4.095 4.350 -0.004 0.000 0.270 47 T C 0.669 175.366 174.700 -0.004 0.000 1.129 47 T CA 1.487 63.586 62.100 -0.002 0.000 1.103 47 T CB -0.368 68.501 68.868 0.002 0.000 0.839 47 T HN 0.624 nan 8.240 nan 0.000 0.544 48 D N -0.278 120.119 120.400 -0.005 0.000 2.342 48 D HA 0.380 5.017 4.640 -0.004 0.000 0.221 48 D C 1.485 177.770 176.300 -0.025 0.000 1.101 48 D CA 0.179 54.173 54.000 -0.011 0.000 0.837 48 D CB -0.482 40.316 40.800 -0.004 0.000 0.938 48 D HN 0.449 nan 8.370 nan 0.000 0.508 49 G N -0.071 108.717 108.800 -0.021 0.000 2.159 49 G HA2 -0.271 3.687 3.960 -0.004 0.000 0.256 49 G HA3 -0.271 3.687 3.960 -0.004 0.000 0.256 49 G C 0.343 175.226 174.900 -0.028 0.000 0.977 49 G CA 0.413 45.498 45.100 -0.026 0.000 0.652 49 G HN 0.902 nan 8.290 nan 0.000 0.531 50 S N -1.013 114.673 115.700 -0.024 0.000 2.704 50 S HA 0.903 5.370 4.470 -0.004 0.000 0.305 50 S C -0.294 174.308 174.600 0.005 0.000 1.107 50 S CA 0.365 58.559 58.200 -0.011 0.000 0.993 50 S CB 2.849 66.033 63.200 -0.027 0.000 1.110 50 S HN 0.713 nan 8.310 nan 0.000 0.534 51 T N 1.488 116.063 114.554 0.034 0.000 2.909 51 T HA 0.526 4.874 4.350 -0.004 0.000 0.299 51 T C -1.826 172.791 174.700 -0.139 0.000 1.073 51 T CA -0.760 61.277 62.100 -0.106 0.000 0.999 51 T CB 1.478 70.200 68.868 -0.244 0.000 1.098 51 T HN 0.647 nan 8.240 nan 0.000 0.477 52 D N 1.394 121.653 120.400 -0.235 0.000 2.193 52 D HA 0.442 5.080 4.640 -0.004 0.000 0.244 52 D C -0.948 175.190 176.300 -0.271 0.000 1.064 52 D CA -0.033 53.913 54.000 -0.090 0.000 0.845 52 D CB 1.045 41.850 40.800 0.008 0.000 1.148 52 D HN 0.408 nan 8.370 nan 0.000 0.464 53 Y N 0.322 120.686 120.300 0.106 0.000 2.446 53 Y HA 0.535 5.083 4.550 -0.004 0.000 0.345 53 Y C 1.151 177.108 175.900 0.096 0.000 0.984 53 Y CA -0.417 57.737 58.100 0.091 0.000 1.058 53 Y CB 2.199 40.708 38.460 0.082 0.000 1.220 53 Y HN 0.639 nan 8.280 nan 0.000 0.455 54 G N 0.333 109.270 108.800 0.229 0.000 2.725 54 G HA2 -0.228 3.730 3.960 -0.004 0.000 0.220 54 G HA3 -0.228 3.730 3.960 -0.004 0.000 0.220 54 G C 0.415 175.394 174.900 0.132 0.000 1.357 54 G CA -0.375 44.828 45.100 0.172 0.000 0.866 54 G HN 0.769 nan 8.290 nan 0.000 0.548 55 V N 0.060 120.043 119.914 0.116 0.000 2.594 55 V HA 0.054 4.172 4.120 -0.004 0.000 0.253 55 V C 2.192 178.313 176.094 0.044 0.000 1.069 55 V CA 2.569 64.923 62.300 0.089 0.000 1.082 55 V CB -0.358 31.508 31.823 0.071 0.000 0.680 55 V HN 0.469 nan 8.190 nan 0.000 0.469 56 L N -0.124 121.137 121.223 0.063 0.000 3.014 56 L HA 0.316 4.653 4.340 -0.004 0.000 0.263 56 L C 0.362 177.400 176.870 0.279 0.000 1.207 56 L CA -0.136 54.742 54.840 0.064 0.000 1.017 56 L CB 0.337 42.385 42.059 -0.017 0.000 1.360 56 L HN 0.229 nan 8.230 nan 0.000 0.560 57 Q N 1.183 121.112 119.800 0.215 0.000 2.417 57 Q HA -0.190 4.147 4.340 -0.004 0.000 0.350 57 Q C -0.151 176.013 176.000 0.274 0.000 1.364 57 Q CA 1.041 56.977 55.803 0.221 0.000 1.024 57 Q CB -1.570 27.284 28.738 0.193 0.000 1.235 57 Q HN 0.504 nan 8.270 nan 0.000 0.388 58 I N 1.021 121.765 120.570 0.289 0.000 2.529 58 I HA 0.058 4.226 4.170 -0.004 0.000 0.284 58 I C 1.263 177.584 176.117 0.339 0.000 1.082 58 I CA -0.007 61.461 61.300 0.280 0.000 1.406 58 I CB 0.598 38.739 38.000 0.235 0.000 1.405 58 I HN 0.170 nan 8.210 nan 0.000 0.548 59 N N 3.520 122.451 118.700 0.385 0.000 2.499 59 N HA 0.040 4.777 4.740 -0.004 0.000 0.281 59 N C 0.901 176.625 175.510 0.357 0.000 1.098 59 N CA -0.126 53.144 53.050 0.365 0.000 0.979 59 N CB 1.391 40.075 38.487 0.328 0.000 1.121 59 N HN 0.696 nan 8.380 nan 0.000 0.466 60 S N 3.304 119.167 115.700 0.273 0.000 2.481 60 S HA -0.079 4.388 4.470 -0.004 0.000 0.231 60 S C 1.727 176.316 174.600 -0.017 0.000 0.996 60 S CA 0.361 58.667 58.200 0.176 0.000 0.942 60 S CB 0.028 63.369 63.200 0.235 0.000 0.768 60 S HN 0.666 nan 8.310 nan 0.000 0.520 61 R N -0.007 120.415 120.500 -0.131 0.000 2.092 61 R HA -0.025 4.312 4.340 -0.004 0.000 0.231 61 R C 1.131 177.001 176.300 -0.717 0.000 1.119 61 R CA 1.928 57.721 56.100 -0.511 0.000 0.970 61 R CB -0.080 29.770 30.300 -0.750 0.000 0.864 61 R HN 0.655 nan 8.270 nan 0.000 0.440 62 W N -3.083 118.038 121.300 -0.298 0.000 3.097 62 W HA 0.258 4.916 4.660 -0.004 0.000 0.245 62 W C 1.261 177.381 176.519 -0.665 0.000 1.120 62 W CA -0.824 56.158 57.345 -0.604 0.000 1.468 62 W CB -0.388 28.459 29.460 -1.022 0.000 0.851 62 W HN -0.005 nan 8.180 nan 0.000 0.692 63 W N 0.743 122.173 121.300 0.216 0.000 2.588 63 W HA 0.199 4.859 4.660 -0.000 0.000 0.277 63 W C 0.985 177.549 176.519 0.074 0.000 1.221 63 W CA 0.598 58.022 57.345 0.131 0.000 1.355 63 W CB -0.442 29.089 29.460 0.119 0.000 1.083 63 W HN -0.277 nan 8.180 nan 0.000 0.581 64 c N -0.736 117.995 118.600 0.219 0.000 3.080 64 c HA 0.648 5.216 4.570 -0.004 0.000 0.307 64 c C -0.615 173.486 174.090 0.020 0.000 1.311 64 c CA -1.401 54.987 56.329 0.098 0.000 1.533 64 c CB 0.960 43.506 42.510 0.060 0.000 1.970 64 c HN 0.180 nan 8.230 nan 0.000 0.467 65 N N 0.869 119.554 118.700 -0.024 0.000 2.425 65 N HA 0.459 5.197 4.740 -0.004 0.000 0.268 65 N C 0.049 175.511 175.510 -0.079 0.000 0.991 65 N CA -0.088 52.936 53.050 -0.043 0.000 0.931 65 N CB 1.066 39.532 38.487 -0.035 0.000 1.130 65 N HN 0.865 nan 8.380 nan 0.000 0.493 66 D N 2.166 122.532 120.400 -0.057 0.000 2.469 66 D HA 0.172 4.809 4.640 -0.004 0.000 0.213 66 D C 0.875 177.166 176.300 -0.016 0.000 1.135 66 D CA 0.113 54.078 54.000 -0.059 0.000 0.834 66 D CB -0.465 40.329 40.800 -0.010 0.000 1.009 66 D HN 0.694 nan 8.370 nan 0.000 0.507 67 G N 1.563 110.351 108.800 -0.021 0.000 2.225 67 G HA2 -0.335 3.622 3.960 -0.004 0.000 0.267 67 G HA3 -0.335 3.622 3.960 -0.004 0.000 0.267 67 G C 0.383 175.279 174.900 -0.008 0.000 1.024 67 G CA 0.670 45.760 45.100 -0.017 0.000 0.784 67 G HN 0.541 nan 8.290 nan 0.000 0.507 68 K N -1.017 119.381 120.400 -0.003 0.000 2.722 68 K HA 0.212 4.530 4.320 -0.004 0.000 0.174 68 K C -0.319 176.274 176.600 -0.012 0.000 1.173 68 K CA -0.253 56.033 56.287 -0.001 0.000 1.143 68 K CB 0.684 33.195 32.500 0.018 0.000 0.850 68 K HN 0.147 nan 8.250 nan 0.000 0.477 69 T N 4.066 118.600 114.554 -0.032 0.000 2.912 69 T HA 0.271 4.619 4.350 -0.004 0.000 0.326 69 T C -2.750 171.892 174.700 -0.098 0.000 1.080 69 T CA -1.679 60.383 62.100 -0.063 0.000 1.000 69 T CB 1.407 70.231 68.868 -0.073 0.000 1.008 69 T HN -0.020 nan 8.240 nan 0.000 0.473 70 P HA 0.235 nan 4.420 nan 0.000 0.264 70 P C 0.817 178.025 177.300 -0.153 0.000 1.193 70 P CA 0.508 63.548 63.100 -0.100 0.000 0.763 70 P CB 0.318 31.972 31.700 -0.077 0.000 0.810 71 G N 1.961 110.671 108.800 -0.151 0.000 2.289 71 G HA2 -0.177 3.781 3.960 -0.004 0.000 0.280 71 G HA3 -0.177 3.781 3.960 -0.004 0.000 0.280 71 G C -0.037 174.682 174.900 -0.301 0.000 1.089 71 G CA -0.246 44.735 45.100 -0.200 0.000 0.939 71 G HN 0.594 nan 8.290 nan 0.000 0.499 72 S N -1.223 114.338 115.700 -0.233 0.000 2.554 72 S HA 0.601 5.069 4.470 -0.004 0.000 0.278 72 S C 1.164 175.654 174.600 -0.184 0.000 1.242 72 S CA -0.594 57.451 58.200 -0.257 0.000 1.051 72 S CB 1.946 65.045 63.200 -0.169 0.000 0.986 72 S HN 0.465 nan 8.310 nan 0.000 0.502 73 R N 1.227 121.620 120.500 -0.178 0.000 2.437 73 R HA 0.261 4.599 4.340 -0.004 0.000 0.257 73 R C 0.132 176.402 176.300 -0.049 0.000 0.927 73 R CA -0.065 55.985 56.100 -0.083 0.000 1.078 73 R CB -0.076 30.209 30.300 -0.025 0.000 1.161 73 R HN 0.892 nan 8.270 nan 0.000 0.529 74 N N 1.350 120.022 118.700 -0.047 0.000 2.686 74 N HA -0.208 4.530 4.740 -0.004 0.000 0.261 74 N C 0.432 175.971 175.510 0.049 0.000 1.001 74 N CA -0.312 52.744 53.050 0.009 0.000 0.764 74 N CB -0.402 38.089 38.487 0.005 0.000 0.898 74 N HN 0.296 nan 8.380 nan 0.000 0.544 75 L N -0.906 120.345 121.223 0.046 0.000 2.191 75 L HA -0.202 4.135 4.340 -0.004 0.000 0.212 75 L C 2.162 179.182 176.870 0.249 0.000 1.103 75 L CA 1.147 56.057 54.840 0.117 0.000 0.769 75 L CB -0.219 41.832 42.059 -0.012 0.000 0.908 75 L HN 0.588 nan 8.230 nan 0.000 0.438 76 c N -0.637 118.144 118.600 0.301 0.000 2.618 76 c HA 0.116 4.684 4.570 -0.004 0.000 0.264 76 c C 1.332 175.497 174.090 0.125 0.000 1.334 76 c CA -0.406 56.060 56.329 0.228 0.000 1.731 76 c CB -1.300 41.351 42.510 0.235 0.000 1.852 76 c HN 0.715 nan 8.230 nan 0.000 0.566 77 N N 1.012 119.773 118.700 0.101 0.000 2.746 77 N HA -0.187 4.550 4.740 -0.004 0.000 0.250 77 N C -0.740 174.793 175.510 0.040 0.000 1.055 77 N CA 1.177 54.262 53.050 0.057 0.000 0.699 77 N CB -1.419 37.098 38.487 0.050 0.000 0.919 77 N HN 0.718 nan 8.380 nan 0.000 0.548 78 I N -3.740 116.852 120.570 0.036 0.000 3.093 78 I HA 0.707 4.875 4.170 -0.004 0.000 0.308 78 I C -2.712 173.398 176.117 -0.012 0.000 1.303 78 I CA -2.082 59.225 61.300 0.012 0.000 0.975 78 I CB 2.344 40.354 38.000 0.016 0.000 1.286 78 I HN -0.218 nan 8.210 nan 0.000 0.459 79 P HA 0.203 nan 4.420 nan 0.000 0.284 79 P C 0.268 177.489 177.300 -0.130 0.000 1.253 79 P CA -0.335 62.720 63.100 -0.076 0.000 0.800 79 P CB 1.397 33.058 31.700 -0.066 0.000 0.961 80 c N 1.356 119.807 118.600 -0.247 0.000 2.419 80 c HA -0.109 4.458 4.570 -0.004 0.000 0.283 80 c C 2.863 176.689 174.090 -0.441 0.000 1.373 80 c CA 1.649 57.700 56.329 -0.464 0.000 1.781 80 c CB -1.924 39.927 42.510 -1.099 0.000 1.886 80 c HN 0.711 nan 8.230 nan 0.000 0.520 81 S N 1.674 117.199 115.700 -0.292 0.000 2.447 81 S HA -0.051 4.417 4.470 -0.004 0.000 0.233 81 S C 1.847 176.407 174.600 -0.067 0.000 1.006 81 S CA 1.231 59.343 58.200 -0.147 0.000 0.957 81 S CB -0.383 62.766 63.200 -0.085 0.000 0.773 81 S HN 0.623 nan 8.310 nan 0.000 0.507 82 A N 1.460 124.240 122.820 -0.067 0.000 2.121 82 A HA 0.306 4.624 4.320 -0.004 0.000 0.218 82 A C 2.071 179.651 177.584 -0.007 0.000 1.154 82 A CA 0.783 52.804 52.037 -0.027 0.000 0.679 82 A CB -0.636 18.349 19.000 -0.025 0.000 0.795 82 A HN 0.593 nan 8.150 nan 0.000 0.458 83 L N -0.885 120.334 121.223 -0.007 0.000 2.554 83 L HA 0.113 4.451 4.340 -0.004 0.000 0.226 83 L C 1.005 177.929 176.870 0.089 0.000 1.137 83 L CA 0.204 55.072 54.840 0.047 0.000 0.863 83 L CB -0.126 41.984 42.059 0.085 0.000 0.985 83 L HN 0.309 nan 8.230 nan 0.000 0.451 84 L N -1.253 120.016 121.223 0.077 0.000 2.791 84 L HA 0.184 4.521 4.340 -0.004 0.000 0.239 84 L C 0.964 177.879 176.870 0.075 0.000 1.203 84 L CA -0.156 54.746 54.840 0.104 0.000 1.002 84 L CB 0.207 42.336 42.059 0.116 0.000 1.295 84 L HN 0.034 nan 8.230 nan 0.000 0.504 85 S N -0.974 114.764 115.700 0.063 0.000 2.632 85 S HA 0.156 4.624 4.470 -0.004 0.000 0.267 85 S C 1.279 175.929 174.600 0.082 0.000 1.276 85 S CA -0.278 57.953 58.200 0.052 0.000 0.998 85 S CB 1.688 64.908 63.200 0.034 0.000 0.953 85 S HN 0.150 nan 8.310 nan 0.000 0.547 86 S N 0.739 116.472 115.700 0.056 0.000 2.562 86 S HA 0.066 4.534 4.470 -0.004 0.000 0.221 86 S C 0.018 174.714 174.600 0.161 0.000 0.975 86 S CA 0.039 58.274 58.200 0.058 0.000 0.918 86 S CB -0.159 63.014 63.200 -0.044 0.000 0.772 86 S HN 0.732 nan 8.310 nan 0.000 0.531 87 D N 1.438 121.899 120.400 0.102 0.000 2.317 87 D HA 0.154 4.792 4.640 -0.004 0.000 0.234 87 D C 0.987 177.299 176.300 0.020 0.000 1.112 87 D CA -0.569 53.477 54.000 0.076 0.000 0.840 87 D CB 0.626 41.451 40.800 0.041 0.000 1.078 87 D HN 0.348 nan 8.370 nan 0.000 0.486 88 I N 0.894 121.430 120.570 -0.057 0.000 3.564 88 I HA 0.027 4.194 4.170 -0.004 0.000 0.294 88 I C 1.162 177.072 176.117 -0.344 0.000 1.289 88 I CA -0.138 61.042 61.300 -0.200 0.000 1.325 88 I CB -0.190 37.624 38.000 -0.309 0.000 1.039 88 I HN 0.111 nan 8.210 nan 0.000 0.474 89 T N 1.915 116.274 114.554 -0.325 0.000 2.624 89 T HA -0.258 4.090 4.350 -0.004 0.000 0.268 89 T C 2.152 176.746 174.700 -0.175 0.000 1.041 89 T CA 2.223 64.154 62.100 -0.281 0.000 1.159 89 T CB -0.375 68.453 68.868 -0.066 0.000 0.863 89 T HN 0.649 nan 8.240 nan 0.000 0.434 90 A N 1.042 123.800 122.820 -0.103 0.000 1.877 90 A HA -0.138 4.180 4.320 -0.004 0.000 0.216 90 A C 2.600 180.140 177.584 -0.074 0.000 1.186 90 A CA 2.213 54.212 52.037 -0.063 0.000 0.620 90 A CB -1.346 17.637 19.000 -0.029 0.000 0.822 90 A HN 0.477 nan 8.150 nan 0.000 0.443 91 T N -0.301 114.199 114.554 -0.089 0.000 2.652 91 T HA -0.145 4.203 4.350 -0.004 0.000 0.267 91 T C 1.913 176.526 174.700 -0.146 0.000 1.039 91 T CA 1.760 63.811 62.100 -0.081 0.000 1.153 91 T CB -0.475 68.346 68.868 -0.077 0.000 0.863 91 T HN 0.157 nan 8.240 nan 0.000 0.428 92 V N 2.066 121.829 119.914 -0.252 0.000 2.255 92 V HA -0.235 3.883 4.120 -0.004 0.000 0.247 92 V C 2.240 178.166 176.094 -0.279 0.000 1.051 92 V CA 1.854 63.951 62.300 -0.338 0.000 1.018 92 V CB -0.791 30.778 31.823 -0.423 0.000 0.641 92 V HN 0.559 nan 8.190 nan 0.000 0.445 93 N N -0.894 117.687 118.700 -0.198 0.000 2.094 93 N HA -0.260 4.477 4.740 -0.004 0.000 0.191 93 N C 1.922 177.366 175.510 -0.110 0.000 1.023 93 N CA 1.689 54.655 53.050 -0.140 0.000 0.857 93 N CB -0.304 38.137 38.487 -0.077 0.000 1.013 93 N HN 0.531 nan 8.380 nan 0.000 0.426 94 c N 0.828 119.378 118.600 -0.083 0.000 2.440 94 c HA 0.096 4.664 4.570 -0.004 0.000 0.278 94 c C 2.911 176.927 174.090 -0.124 0.000 1.295 94 c CA 0.794 57.085 56.329 -0.063 0.000 1.738 94 c CB -1.166 41.340 42.510 -0.006 0.000 1.987 94 c HN 0.470 nan 8.230 nan 0.000 0.492 95 A N 0.351 123.125 122.820 -0.078 0.000 1.908 95 A HA -0.201 4.117 4.320 -0.004 0.000 0.218 95 A C 2.222 179.826 177.584 0.034 0.000 1.181 95 A CA 1.826 53.904 52.037 0.068 0.000 0.627 95 A CB -0.609 18.382 19.000 -0.016 0.000 0.818 95 A HN 0.750 nan 8.150 nan 0.000 0.445 96 K N -0.485 119.813 120.400 -0.171 0.000 2.147 96 K HA -0.190 4.128 4.320 -0.004 0.000 0.205 96 K C 2.160 178.782 176.600 0.037 0.000 1.049 96 K CA 1.694 57.871 56.287 -0.183 0.000 0.936 96 K CB -0.116 32.119 32.500 -0.441 0.000 0.722 96 K HN 0.588 nan 8.250 nan 0.000 0.446 97 K N 1.447 121.823 120.400 -0.042 0.000 2.031 97 K HA -0.059 4.258 4.320 -0.004 0.000 0.205 97 K C 1.956 178.463 176.600 -0.155 0.000 1.049 97 K CA 0.918 57.187 56.287 -0.031 0.000 0.939 97 K CB -0.027 32.466 32.500 -0.011 0.000 0.717 97 K HN -0.012 nan 8.250 nan 0.000 0.438 98 I N 0.713 121.026 120.570 -0.428 0.000 2.163 98 I HA -0.250 3.918 4.170 -0.004 0.000 0.243 98 I C 2.302 178.254 176.117 -0.274 0.000 1.085 98 I CA 1.051 61.943 61.300 -0.680 0.000 1.347 98 I CB -0.324 37.081 38.000 -0.990 0.000 1.044 98 I HN 0.091 nan 8.210 nan 0.000 0.408 99 V N 0.090 120.014 119.914 0.017 0.000 2.720 99 V HA -0.216 3.901 4.120 -0.004 0.000 0.256 99 V C 2.013 178.186 176.094 0.132 0.000 1.082 99 V CA 2.096 64.487 62.300 0.153 0.000 1.101 99 V CB -0.120 31.979 31.823 0.460 0.000 0.693 99 V HN 0.372 nan 8.190 nan 0.000 0.479 100 S N -0.756 115.020 115.700 0.127 0.000 2.577 100 S HA 0.047 4.515 4.470 -0.004 0.000 0.219 100 S C 1.131 175.772 174.600 0.068 0.000 0.962 100 S CA 0.340 58.609 58.200 0.115 0.000 0.921 100 S CB -0.021 63.267 63.200 0.147 0.000 0.789 100 S HN 0.657 nan 8.310 nan 0.000 0.497 101 D N 1.433 121.854 120.400 0.036 0.000 2.338 101 D HA 0.180 4.818 4.640 -0.004 0.000 0.239 101 D C 1.343 177.656 176.300 0.022 0.000 1.095 101 D CA 0.652 54.684 54.000 0.053 0.000 0.888 101 D CB -0.348 40.512 40.800 0.101 0.000 0.899 101 D HN 0.440 nan 8.370 nan 0.000 0.525 102 G N 0.447 109.258 108.800 0.018 0.000 2.144 102 G HA2 -0.238 3.720 3.960 -0.004 0.000 0.218 102 G HA3 -0.238 3.720 3.960 -0.004 0.000 0.218 102 G C 0.690 175.592 174.900 0.004 0.000 0.988 102 G CA -0.029 45.078 45.100 0.012 0.000 0.659 102 G HN 0.362 nan 8.290 nan 0.000 0.522 103 N N 0.292 118.988 118.700 -0.007 0.000 2.184 103 N HA 0.369 5.107 4.740 -0.004 0.000 0.234 103 N C 1.467 176.979 175.510 0.003 0.000 1.282 103 N CA 1.133 54.179 53.050 -0.006 0.000 0.877 103 N CB 1.053 39.516 38.487 -0.041 0.000 1.184 103 N HN 1.364 nan 8.380 nan 0.000 0.510 104 G N 2.100 110.917 108.800 0.028 0.000 2.582 104 G HA2 -0.350 3.607 3.960 -0.004 0.000 0.288 104 G HA3 -0.350 3.607 3.960 -0.004 0.000 0.288 104 G C 0.705 175.476 174.900 -0.215 0.000 1.247 104 G CA 0.433 45.569 45.100 0.060 0.000 0.972 104 G HN 0.244 nan 8.290 nan 0.000 0.557 105 M N 1.569 120.787 119.600 -0.637 0.000 2.561 105 M HA 0.078 4.556 4.480 -0.004 0.000 0.238 105 M C 1.903 177.920 176.300 -0.473 0.000 1.131 105 M CA 0.183 54.896 55.300 -0.979 0.000 1.046 105 M CB -0.249 30.874 32.600 -2.463 0.000 1.532 105 M HN 0.457 nan 8.290 nan 0.000 0.497 106 N N 1.139 119.771 118.700 -0.113 0.000 2.443 106 N HA -0.072 4.666 4.740 -0.004 0.000 0.184 106 N C 1.623 177.153 175.510 0.034 0.000 1.037 106 N CA 0.974 54.121 53.050 0.162 0.000 0.896 106 N CB -0.006 38.573 38.487 0.154 0.000 0.959 106 N HN 0.356 nan 8.380 nan 0.000 0.442 107 A N 0.193 122.912 122.820 -0.168 0.000 2.076 107 A HA -0.117 4.200 4.320 -0.004 0.000 0.220 107 A C 0.636 177.966 177.584 -0.423 0.000 1.160 107 A CA 0.602 52.405 52.037 -0.391 0.000 0.653 107 A CB -0.236 18.303 19.000 -0.768 0.000 0.801 107 A HN 0.288 nan 8.150 nan 0.000 0.455 108 W N -0.267 121.003 121.300 -0.051 0.000 2.283 108 W HA 0.362 5.020 4.660 -0.003 0.000 0.317 108 W C 1.030 177.614 176.519 0.108 0.000 1.042 108 W CA -0.878 56.476 57.345 0.016 0.000 1.348 108 W CB 1.070 30.511 29.460 -0.032 0.000 1.216 108 W HN 0.018 nan 8.180 nan 0.000 0.404 109 V N 4.723 124.770 119.914 0.222 0.000 2.392 109 V HA -0.324 3.794 4.120 -0.004 0.000 0.249 109 V C 2.068 178.258 176.094 0.159 0.000 1.059 109 V CA 2.983 65.381 62.300 0.163 0.000 1.051 109 V CB -0.347 31.534 31.823 0.097 0.000 0.658 109 V HN 0.619 nan 8.190 nan 0.000 0.455 110 A N -1.388 121.548 122.820 0.193 0.000 1.930 110 A HA -0.252 4.065 4.320 -0.004 0.000 0.217 110 A C 1.928 179.583 177.584 0.119 0.000 1.175 110 A CA 1.779 53.895 52.037 0.133 0.000 0.627 110 A CB -0.953 18.151 19.000 0.173 0.000 0.815 110 A HN 0.865 nan 8.150 nan 0.000 0.443 111 W N 0.563 121.878 121.300 0.025 0.000 2.381 111 W HA -0.114 4.544 4.660 -0.004 0.000 0.301 111 W C 2.320 178.809 176.519 -0.051 0.000 1.205 111 W CA 1.683 59.001 57.345 -0.046 0.000 1.285 111 W CB -0.123 29.284 29.460 -0.089 0.000 1.133 111 W HN 0.243 nan 8.180 nan 0.000 0.521 112 R N 0.466 121.061 120.500 0.159 0.000 2.081 112 R HA -0.185 4.153 4.340 -0.004 0.000 0.235 112 R C 1.542 177.698 176.300 -0.239 0.000 1.131 112 R CA 1.914 57.957 56.100 -0.096 0.000 0.960 112 R CB -0.675 29.715 30.300 0.150 0.000 0.856 112 R HN 0.210 nan 8.270 nan 0.000 0.436 113 N N 0.073 118.678 118.700 -0.159 0.000 2.354 113 N HA -0.047 4.690 4.740 -0.004 0.000 0.179 113 N C 1.217 176.551 175.510 -0.293 0.000 1.021 113 N CA 0.904 53.843 53.050 -0.185 0.000 0.887 113 N CB 0.103 38.515 38.487 -0.125 0.000 0.974 113 N HN 0.231 nan 8.380 nan 0.000 0.437 114 R N -1.301 118.959 120.500 -0.401 0.000 2.419 114 R HA 0.326 4.664 4.340 -0.004 0.000 0.235 114 R C 0.841 176.863 176.300 -0.463 0.000 0.899 114 R CA 0.154 55.913 56.100 -0.570 0.000 1.048 114 R CB 0.334 29.933 30.300 -1.169 0.000 1.182 114 R HN 0.219 nan 8.270 nan 0.000 0.544 115 c N 0.400 118.690 118.600 -0.517 0.000 2.553 115 c HA 0.228 4.795 4.570 -0.004 0.000 0.447 115 c C 1.157 174.866 174.090 -0.635 0.000 1.351 115 c CA -0.502 55.531 56.329 -0.493 0.000 2.354 115 c CB 0.356 42.514 42.510 -0.587 0.000 2.905 115 c HN 0.227 nan 8.230 nan 0.000 0.554 116 K N 1.358 121.095 120.400 -1.104 0.000 2.491 116 K HA 0.279 4.597 4.320 -0.004 0.000 0.279 116 K C 1.212 177.583 176.600 -0.382 0.000 1.026 116 K CA 1.303 57.026 56.287 -0.940 0.000 1.070 116 K CB -0.166 31.730 32.500 -1.007 0.000 0.887 116 K HN 0.670 nan 8.250 nan 0.000 0.481 117 G N 2.505 111.191 108.800 -0.190 0.000 2.205 117 G HA2 -0.327 3.631 3.960 -0.004 0.000 0.261 117 G HA3 -0.327 3.631 3.960 -0.004 0.000 0.261 117 G C 0.305 175.174 174.900 -0.053 0.000 0.980 117 G CA 0.808 45.858 45.100 -0.084 0.000 0.632 117 G HN 0.831 nan 8.290 nan 0.000 0.533 118 T N -2.070 112.451 114.554 -0.056 0.000 2.852 118 T HA 0.511 4.859 4.350 -0.004 0.000 0.281 118 T C 0.075 174.807 174.700 0.053 0.000 0.993 118 T CA 0.347 62.448 62.100 0.001 0.000 0.933 118 T CB 1.631 70.513 68.868 0.024 0.000 1.187 118 T HN 0.173 nan 8.240 nan 0.000 0.559 119 D N 0.719 121.158 120.400 0.065 0.000 2.517 119 D HA 0.177 4.815 4.640 -0.004 0.000 0.220 119 D C 1.490 177.872 176.300 0.136 0.000 1.158 119 D CA -0.487 53.556 54.000 0.071 0.000 0.992 119 D CB -0.260 40.557 40.800 0.029 0.000 1.058 119 D HN 0.500 nan 8.370 nan 0.000 0.516 120 V N 1.213 121.249 119.914 0.203 0.000 2.913 120 V HA -0.200 3.918 4.120 -0.004 0.000 0.260 120 V C 1.793 178.082 176.094 0.325 0.000 1.098 120 V CA 1.162 63.679 62.300 0.361 0.000 1.121 120 V CB -0.858 31.159 31.823 0.324 0.000 0.714 120 V HN 0.396 nan 8.190 nan 0.000 0.487 121 Q N 0.647 120.552 119.800 0.176 0.000 2.364 121 Q HA 0.044 4.382 4.340 -0.004 0.000 0.207 121 Q C 2.399 178.439 176.000 0.067 0.000 0.970 121 Q CA 1.303 57.182 55.803 0.128 0.000 0.888 121 Q CB -0.338 28.450 28.738 0.083 0.000 0.951 121 Q HN 0.801 nan 8.270 nan 0.000 0.469 122 A N -0.131 122.676 122.820 -0.022 0.000 2.019 122 A HA -0.173 4.144 4.320 -0.004 0.000 0.219 122 A C 1.218 178.654 177.584 -0.247 0.000 1.164 122 A CA 0.855 52.773 52.037 -0.198 0.000 0.644 122 A CB -0.809 17.966 19.000 -0.376 0.000 0.805 122 A HN 0.541 nan 8.150 nan 0.000 0.449 123 W N 0.004 121.353 121.300 0.083 0.000 2.525 123 W HA 0.080 4.738 4.660 -0.003 0.000 0.259 123 W C 1.439 178.000 176.519 0.069 0.000 1.253 123 W CA 0.820 58.221 57.345 0.093 0.000 1.262 123 W CB -0.176 29.360 29.460 0.126 0.000 1.122 123 W HN 0.503 nan 8.180 nan 0.000 0.607 124 I N -1.473 119.215 120.570 0.198 0.000 3.936 124 I HA 0.305 4.473 4.170 -0.004 0.000 0.330 124 I C 1.075 177.230 176.117 0.063 0.000 1.509 124 I CA -0.631 60.745 61.300 0.126 0.000 1.126 124 I CB -0.391 37.682 38.000 0.120 0.000 1.115 124 I HN -0.269 nan 8.210 nan 0.000 0.424 125 R N 2.205 122.724 120.500 0.032 0.000 2.590 125 R HA 0.248 4.586 4.340 -0.004 0.000 0.274 125 R C 0.972 177.276 176.300 0.006 0.000 1.061 125 R CA 1.227 57.328 56.100 0.001 0.000 1.081 125 R CB 0.499 30.775 30.300 -0.040 0.000 0.984 125 R HN 0.580 nan 8.270 nan 0.000 0.448 126 G N 2.586 111.389 108.800 0.004 0.000 2.184 126 G HA2 -0.297 3.661 3.960 -0.004 0.000 0.264 126 G HA3 -0.297 3.661 3.960 -0.004 0.000 0.264 126 G C -0.016 174.890 174.900 0.010 0.000 0.975 126 G CA 0.312 45.414 45.100 0.005 0.000 0.642 126 G HN 0.705 nan 8.290 nan 0.000 0.536 127 c N 1.181 119.790 118.600 0.015 0.000 2.452 127 c HA 0.680 5.248 4.570 -0.004 0.000 0.379 127 c C 0.926 175.024 174.090 0.012 0.000 1.275 127 c CA -0.676 55.661 56.329 0.014 0.000 2.056 127 c CB 0.557 43.079 42.510 0.020 0.000 2.506 127 c HN 0.752 nan 8.230 nan 0.000 0.560 128 R N 3.009 123.514 120.500 0.008 0.000 2.202 128 R HA 0.754 5.092 4.340 -0.004 0.000 0.334 128 R C -1.129 175.174 176.300 0.005 0.000 1.036 128 R CA 0.015 56.119 56.100 0.006 0.000 0.878 128 R CB 0.047 30.349 30.300 0.004 0.000 1.067 128 R HN 0.709 nan 8.270 nan 0.000 0.457 129 L N 0.000 121.228 121.223 0.008 0.000 2.949 129 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 129 L CA 0.000 54.843 54.840 0.006 0.000 0.813 129 L CB 0.000 42.067 42.059 0.013 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502