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 1mel_1_L DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGc 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 0.000 176.609 176.600 0.015 0.000 0.988 1 K CA 0.000 56.250 56.287 -0.061 0.000 0.838 1 K CB 0.000 32.373 32.500 -0.212 0.000 1.064 2 V N 5.186 125.112 119.914 0.020 0.000 2.318 2 V HA 0.384 4.505 4.120 0.002 0.000 0.271 2 V C -0.061 176.105 176.094 0.119 0.000 1.030 2 V CA -0.546 61.833 62.300 0.133 0.000 0.844 2 V CB -0.043 31.847 31.823 0.112 0.000 1.015 2 V HN 0.569 nan 8.190 nan 0.000 0.460 3 F N 2.367 122.332 119.950 0.025 0.000 2.435 3 F HA 0.539 5.067 4.527 0.002 0.000 0.316 3 F C 1.357 177.059 175.800 -0.163 0.000 1.220 3 F CA 0.750 58.699 58.000 -0.086 0.000 1.241 3 F CB 0.634 39.528 39.000 -0.175 0.000 1.234 3 F HN 0.519 nan 8.300 nan 0.000 0.569 4 G N 0.725 109.568 108.800 0.072 0.000 2.412 4 G HA2 0.304 4.265 3.960 0.002 0.000 0.318 4 G HA3 0.304 4.265 3.960 0.002 0.000 0.318 4 G C 0.537 175.268 174.900 -0.281 0.000 1.146 4 G CA -0.633 44.432 45.100 -0.058 0.000 0.882 4 G HN 0.741 nan 8.290 nan 0.000 0.501 5 R N 0.486 120.801 120.500 -0.308 0.000 2.122 5 R HA -0.188 4.153 4.340 0.002 0.000 0.236 5 R C 2.257 178.452 176.300 -0.175 0.000 1.129 5 R CA 2.482 58.384 56.100 -0.331 0.000 0.925 5 R CB -0.741 29.601 30.300 0.070 0.000 0.850 5 R HN 0.534 nan 8.270 nan 0.000 0.431 6 c N 0.484 119.049 118.600 -0.058 0.000 2.419 6 c HA -0.033 4.538 4.570 0.002 0.000 0.283 6 c C 2.488 176.566 174.090 -0.021 0.000 1.373 6 c CA 0.802 57.119 56.329 -0.019 0.000 1.781 6 c CB -0.906 41.606 42.510 0.003 0.000 1.886 6 c HN 0.665 nan 8.230 nan 0.000 0.520 7 E N 0.574 120.763 120.200 -0.018 0.000 2.033 7 E HA -0.174 4.177 4.350 0.002 0.000 0.189 7 E C 2.083 178.712 176.600 0.048 0.000 0.979 7 E CA 0.795 57.241 56.400 0.076 0.000 0.802 7 E CB -0.180 29.622 29.700 0.171 0.000 0.763 7 E HN 0.446 nan 8.360 nan 0.000 0.449 8 L N 1.160 122.282 121.223 -0.169 0.000 2.017 8 L HA -0.099 4.242 4.340 0.002 0.000 0.208 8 L C 2.299 178.993 176.870 -0.293 0.000 1.073 8 L CA 2.240 56.746 54.840 -0.556 0.000 0.745 8 L CB -0.828 40.770 42.059 -0.767 0.000 0.894 8 L HN 0.211 nan 8.230 nan 0.000 0.432 9 A N -0.288 122.436 122.820 -0.158 0.000 1.873 9 A HA -0.225 4.096 4.320 0.002 0.000 0.218 9 A C 2.487 180.049 177.584 -0.037 0.000 1.193 9 A CA 2.424 54.430 52.037 -0.052 0.000 0.629 9 A CB -1.401 17.608 19.000 0.014 0.000 0.826 9 A HN 0.614 nan 8.150 nan 0.000 0.447 10 A N -0.338 122.469 122.820 -0.020 0.000 1.883 10 A HA 0.092 4.413 4.320 0.002 0.000 0.217 10 A C 2.541 180.130 177.584 0.009 0.000 1.186 10 A CA 2.503 54.542 52.037 0.003 0.000 0.624 10 A CB -1.124 17.889 19.000 0.021 0.000 0.822 10 A HN 1.197 nan 8.150 nan 0.000 0.444 11 A N -0.986 121.842 122.820 0.013 0.000 1.933 11 A HA -0.082 4.239 4.320 0.002 0.000 0.218 11 A C 2.258 179.885 177.584 0.071 0.000 1.175 11 A CA 1.806 53.890 52.037 0.078 0.000 0.628 11 A CB -0.483 18.566 19.000 0.082 0.000 0.814 11 A HN 0.535 nan 8.150 nan 0.000 0.444 12 M N -1.005 118.543 119.600 -0.086 0.000 2.200 12 M HA -0.100 4.380 4.480 0.002 0.000 0.265 12 M C 2.245 178.488 176.300 -0.094 0.000 1.066 12 M CA 1.671 56.886 55.300 -0.142 0.000 1.127 12 M CB -0.183 32.293 32.600 -0.206 0.000 1.379 12 M HN 0.451 nan 8.290 nan 0.000 0.420 13 K N 0.578 120.949 120.400 -0.048 0.000 2.032 13 K HA -0.173 4.148 4.320 0.002 0.000 0.209 13 K C 1.965 178.542 176.600 -0.037 0.000 1.048 13 K CA 1.520 57.789 56.287 -0.031 0.000 0.927 13 K CB -0.005 32.493 32.500 -0.003 0.000 0.712 13 K HN 0.268 nan 8.250 nan 0.000 0.441 14 R N -0.661 119.819 120.500 -0.035 0.000 2.152 14 R HA -0.115 4.226 4.340 0.002 0.000 0.232 14 R C 1.377 177.582 176.300 -0.158 0.000 1.117 14 R CA 1.322 57.368 56.100 -0.090 0.000 0.981 14 R CB -0.281 29.955 30.300 -0.106 0.000 0.870 14 R HN 0.381 nan 8.270 nan 0.000 0.451 15 H N -0.765 118.229 119.070 -0.127 0.000 2.555 15 H HA 0.156 4.713 4.556 0.001 0.000 0.283 15 H C 0.890 176.090 175.328 -0.214 0.000 1.037 15 H CA 0.512 56.461 56.048 -0.165 0.000 1.169 15 H CB 0.332 29.975 29.762 -0.199 0.000 1.375 15 H HN 0.420 nan 8.280 nan 0.000 0.582 16 G N 0.618 109.365 108.800 -0.089 0.000 2.198 16 G HA2 -0.309 3.652 3.960 0.002 0.000 0.260 16 G HA3 -0.309 3.652 3.960 0.002 0.000 0.260 16 G C 0.946 175.752 174.900 -0.156 0.000 1.025 16 G CA 0.528 45.571 45.100 -0.095 0.000 0.769 16 G HN 0.488 nan 8.290 nan 0.000 0.507 17 L N -0.516 120.538 121.223 -0.281 0.000 2.418 17 L HA 0.132 4.473 4.340 0.002 0.000 0.218 17 L C 1.210 178.015 176.870 -0.107 0.000 1.125 17 L CA 0.167 54.697 54.840 -0.516 0.000 0.835 17 L CB -0.071 41.337 42.059 -1.084 0.000 0.953 17 L HN 0.172 nan 8.230 nan 0.000 0.454 18 D N 1.339 121.753 120.400 0.024 0.000 2.401 18 D HA -0.028 4.613 4.640 0.002 0.000 0.254 18 D C 0.438 176.854 176.300 0.193 0.000 1.192 18 D CA 0.352 54.442 54.000 0.151 0.000 0.885 18 D CB 0.330 41.188 40.800 0.097 0.000 1.147 18 D HN 0.063 nan 8.370 nan 0.000 0.478 19 N N 2.487 121.339 118.700 0.255 0.000 2.714 19 N HA -0.317 4.423 4.740 0.002 0.000 0.250 19 N C -0.597 175.038 175.510 0.208 0.000 1.117 19 N CA 0.386 53.551 53.050 0.190 0.000 0.719 19 N CB -1.967 36.580 38.487 0.100 0.000 1.081 19 N HN 0.503 nan 8.380 nan 0.000 0.557 20 Y N 2.310 122.761 120.300 0.251 0.000 2.537 20 Y HA 0.120 4.671 4.550 0.001 0.000 0.339 20 Y C 1.269 177.359 175.900 0.317 0.000 1.066 20 Y CA 0.118 58.355 58.100 0.229 0.000 1.357 20 Y CB 0.393 38.961 38.460 0.179 0.000 1.175 20 Y HN 0.078 nan 8.280 nan 0.000 0.525 21 R N 3.857 124.071 120.500 -0.476 0.000 3.953 21 R HA -0.211 4.130 4.340 0.002 0.000 0.340 21 R C 1.020 177.186 176.300 -0.223 0.000 1.195 21 R CA 1.039 56.935 56.100 -0.340 0.000 0.929 21 R CB -2.152 28.013 30.300 -0.225 0.000 1.402 21 R HN 1.498 nan 8.270 nan 0.000 0.540 22 G N -1.349 107.367 108.800 -0.139 0.000 2.157 22 G HA2 -0.356 3.605 3.960 0.002 0.000 0.239 22 G HA3 -0.356 3.605 3.960 0.002 0.000 0.239 22 G C -0.246 174.520 174.900 -0.225 0.000 0.982 22 G CA 0.288 45.277 45.100 -0.185 0.000 0.650 22 G HN 0.307 nan 8.290 nan 0.000 0.527 23 Y N 2.648 123.014 120.300 0.109 0.000 2.452 23 Y HA 0.499 5.050 4.550 0.001 0.000 0.348 23 Y C 1.338 177.366 175.900 0.213 0.000 0.985 23 Y CA -0.222 57.933 58.100 0.092 0.000 1.214 23 Y CB 0.919 39.341 38.460 -0.063 0.000 1.136 23 Y HN 0.387 nan 8.280 nan 0.000 0.523 24 S N 2.695 118.548 115.700 0.254 0.000 2.573 24 S HA -0.036 4.435 4.470 0.002 0.000 0.277 24 S C 1.195 176.003 174.600 0.346 0.000 1.346 24 S CA -0.775 57.575 58.200 0.250 0.000 1.034 24 S CB 0.738 64.042 63.200 0.172 0.000 0.879 24 S HN 0.788 nan 8.310 nan 0.000 0.528 25 L N 3.194 124.625 121.223 0.347 0.000 2.129 25 L HA 0.042 4.383 4.340 0.002 0.000 0.212 25 L C 2.334 179.409 176.870 0.341 0.000 1.087 25 L CA 2.365 57.448 54.840 0.406 0.000 0.757 25 L CB -1.335 40.861 42.059 0.228 0.000 0.896 25 L HN 1.003 nan 8.230 nan 0.000 0.434 26 G N -1.007 107.954 108.800 0.269 0.000 2.470 26 G HA2 -0.285 3.676 3.960 0.002 0.000 0.220 26 G HA3 -0.285 3.676 3.960 0.002 0.000 0.220 26 G C 1.456 176.475 174.900 0.197 0.000 1.121 26 G CA 0.739 46.007 45.100 0.279 0.000 0.766 26 G HN 0.463 nan 8.290 nan 0.000 0.553 27 N N 0.371 119.151 118.700 0.133 0.000 2.106 27 N HA -0.102 4.639 4.740 0.002 0.000 0.188 27 N C 1.936 177.325 175.510 -0.201 0.000 1.029 27 N CA 1.113 54.169 53.050 0.011 0.000 0.848 27 N CB -0.364 37.997 38.487 -0.209 0.000 1.007 27 N HN 0.614 nan 8.380 nan 0.000 0.423 28 W N 1.056 122.298 121.300 -0.096 0.000 2.402 28 W HA -0.023 4.638 4.660 0.001 0.000 0.286 28 W C 2.201 178.605 176.519 -0.191 0.000 1.221 28 W CA 0.048 57.254 57.345 -0.233 0.000 1.257 28 W CB -0.531 28.808 29.460 -0.202 0.000 1.120 28 W HN -0.171 nan 8.180 nan 0.000 0.551 29 V N -0.834 119.154 119.914 0.123 0.000 2.488 29 V HA -0.255 3.866 4.120 0.002 0.000 0.246 29 V C 2.062 178.089 176.094 -0.112 0.000 1.046 29 V CA 1.554 63.916 62.300 0.104 0.000 1.053 29 V CB -0.839 31.117 31.823 0.222 0.000 0.679 29 V HN 0.396 nan 8.190 nan 0.000 0.458 30 c N 0.383 118.747 118.600 -0.393 0.000 2.466 30 c HA 0.025 4.596 4.570 0.002 0.000 0.278 30 c C 3.081 176.963 174.090 -0.347 0.000 1.288 30 c CA 0.713 56.535 56.329 -0.844 0.000 1.722 30 c CB -1.051 40.958 42.510 -0.836 0.000 2.017 30 c HN 0.564 nan 8.230 nan 0.000 0.488 31 A N 0.906 123.614 122.820 -0.186 0.000 1.851 31 A HA 0.019 4.340 4.320 0.002 0.000 0.216 31 A C 2.537 179.999 177.584 -0.203 0.000 1.195 31 A CA 2.566 54.505 52.037 -0.163 0.000 0.622 31 A CB -1.496 17.249 19.000 -0.424 0.000 0.831 31 A HN 0.918 nan 8.150 nan 0.000 0.444 32 A N -0.213 122.483 122.820 -0.207 0.000 1.948 32 A HA -0.239 4.081 4.320 0.002 0.000 0.220 32 A C 2.057 179.458 177.584 -0.304 0.000 1.177 32 A CA 2.690 54.647 52.037 -0.133 0.000 0.636 32 A CB -0.455 18.563 19.000 0.030 0.000 0.815 32 A HN 0.584 nan 8.150 nan 0.000 0.449 33 K N -0.740 119.319 120.400 -0.568 0.000 2.001 33 K HA -0.037 4.284 4.320 0.002 0.000 0.208 33 K C 1.248 177.345 176.600 -0.838 0.000 1.048 33 K CA 1.787 57.367 56.287 -1.179 0.000 0.932 33 K CB -0.587 31.111 32.500 -1.336 0.000 0.715 33 K HN 0.360 nan 8.250 nan 0.000 0.437 34 F N 1.012 120.728 119.950 -0.391 0.000 2.780 34 F HA 0.138 4.666 4.527 0.001 0.000 0.299 34 F C 2.011 177.730 175.800 -0.135 0.000 1.146 34 F CA 0.245 58.109 58.000 -0.227 0.000 1.428 34 F CB 0.163 39.052 39.000 -0.185 0.000 1.115 34 F HN 0.073 nan 8.300 nan 0.000 0.583 35 E N 0.084 120.279 120.200 -0.008 0.000 2.022 35 E HA -0.058 4.293 4.350 0.002 0.000 0.190 35 E C 2.181 178.776 176.600 -0.009 0.000 0.973 35 E CA 1.658 58.082 56.400 0.039 0.000 0.816 35 E CB -0.608 29.131 29.700 0.065 0.000 0.781 35 E HN 0.278 nan 8.360 nan 0.000 0.456 36 S N -0.214 115.452 115.700 -0.058 0.000 2.539 36 S HA 0.106 4.577 4.470 0.002 0.000 0.221 36 S C 0.567 175.108 174.600 -0.098 0.000 0.987 36 S CA 0.386 58.561 58.200 -0.041 0.000 0.929 36 S CB 0.241 63.456 63.200 0.025 0.000 0.832 36 S HN 0.194 nan 8.310 nan 0.000 0.492 37 N N 0.711 119.243 118.700 -0.280 0.000 2.782 37 N HA -0.223 4.518 4.740 0.002 0.000 0.251 37 N C -0.526 174.848 175.510 -0.226 0.000 1.101 37 N CA 0.935 53.751 53.050 -0.390 0.000 0.764 37 N CB -2.232 36.149 38.487 -0.176 0.000 1.122 37 N HN 0.515 nan 8.380 nan 0.000 0.561 38 F N -3.426 116.511 119.950 -0.022 0.000 2.965 38 F HA -0.227 4.301 4.527 0.001 0.000 0.287 38 F C 0.571 176.440 175.800 0.116 0.000 0.790 38 F CA 0.563 58.587 58.000 0.040 0.000 1.279 38 F CB -2.097 36.946 39.000 0.072 0.000 1.409 38 F HN 0.365 nan 8.300 nan 0.000 0.446 39 N N 0.889 119.720 118.700 0.218 0.000 2.469 39 N HA 0.311 5.052 4.740 0.002 0.000 0.253 39 N C 1.083 176.689 175.510 0.159 0.000 0.970 39 N CA 0.521 53.673 53.050 0.169 0.000 0.940 39 N CB 1.240 39.786 38.487 0.098 0.000 1.128 39 N HN 0.202 nan 8.380 nan 0.000 0.503 40 T N 0.350 115.016 114.554 0.185 0.000 3.163 40 T HA -0.028 4.323 4.350 0.002 0.000 0.260 40 T C 0.914 175.690 174.700 0.126 0.000 1.156 40 T CA 0.992 63.191 62.100 0.166 0.000 1.072 40 T CB 0.041 69.021 68.868 0.187 0.000 0.937 40 T HN 0.509 nan 8.240 nan 0.000 0.528 41 Q N 0.159 120.023 119.800 0.107 0.000 2.317 41 Q HA 0.428 4.769 4.340 0.002 0.000 0.220 41 Q C 0.983 177.036 176.000 0.089 0.000 0.873 41 Q CA -0.063 55.798 55.803 0.097 0.000 0.936 41 Q CB 0.550 29.332 28.738 0.073 0.000 1.105 41 Q HN 0.691 nan 8.270 nan 0.000 0.520 42 A N 2.157 125.022 122.820 0.074 0.000 2.565 42 A HA 0.188 4.509 4.320 0.002 0.000 0.237 42 A C 0.404 178.000 177.584 0.019 0.000 1.053 42 A CA 0.679 52.741 52.037 0.042 0.000 0.755 42 A CB -0.036 18.985 19.000 0.036 0.000 0.980 42 A HN 0.222 nan 8.150 nan 0.000 0.506 43 T N 0.582 115.112 114.554 -0.040 0.000 2.916 43 T HA 0.643 4.994 4.350 0.002 0.000 0.298 43 T C -0.985 173.630 174.700 -0.141 0.000 1.031 43 T CA -1.043 60.952 62.100 -0.176 0.000 0.993 43 T CB 1.394 70.136 68.868 -0.210 0.000 1.045 43 T HN 0.564 nan 8.240 nan 0.000 0.454 44 N N 1.723 120.316 118.700 -0.178 0.000 2.480 44 N HA 0.344 5.085 4.740 0.002 0.000 0.289 44 N C -1.014 174.427 175.510 -0.115 0.000 1.073 44 N CA -0.737 52.252 53.050 -0.101 0.000 0.885 44 N CB 2.720 41.179 38.487 -0.047 0.000 1.421 44 N HN 0.579 nan 8.380 nan 0.000 0.503 45 R N 1.746 122.195 120.500 -0.084 0.000 2.438 45 R HA 0.254 4.595 4.340 0.002 0.000 0.287 45 R C -0.324 175.959 176.300 -0.027 0.000 1.077 45 R CA -0.041 56.023 56.100 -0.061 0.000 1.034 45 R CB 0.199 30.477 30.300 -0.037 0.000 0.993 45 R HN 0.460 nan 8.270 nan 0.000 0.459 46 N N 0.847 119.540 118.700 -0.012 0.000 2.472 46 N HA 0.088 4.828 4.740 0.002 0.000 0.289 46 N C 0.513 176.030 175.510 0.011 0.000 1.156 46 N CA 0.153 53.208 53.050 0.008 0.000 0.940 46 N CB 1.712 40.216 38.487 0.028 0.000 1.200 46 N HN 0.765 nan 8.380 nan 0.000 0.511 47 T N -2.395 112.168 114.554 0.015 0.000 2.822 47 T HA -0.207 4.144 4.350 0.002 0.000 0.270 47 T C 0.768 175.475 174.700 0.012 0.000 1.064 47 T CA 1.297 63.404 62.100 0.013 0.000 1.131 47 T CB -0.249 68.628 68.868 0.015 0.000 0.858 47 T HN 0.635 nan 8.240 nan 0.000 0.483 48 D N 0.628 121.038 120.400 0.016 0.000 2.370 48 D HA 0.253 4.894 4.640 0.002 0.000 0.230 48 D C 1.592 177.893 176.300 0.001 0.000 1.143 48 D CA 0.439 54.444 54.000 0.009 0.000 0.834 48 D CB -0.560 40.249 40.800 0.015 0.000 0.944 48 D HN 0.601 nan 8.370 nan 0.000 0.504 49 G N 0.762 109.564 108.800 0.004 0.000 2.347 49 G HA2 -0.357 3.604 3.960 0.002 0.000 0.247 49 G HA3 -0.357 3.604 3.960 0.002 0.000 0.247 49 G C 0.571 175.479 174.900 0.013 0.000 1.037 49 G CA 0.593 45.695 45.100 0.004 0.000 0.622 49 G HN 0.851 nan 8.290 nan 0.000 0.521 50 S N -0.071 115.639 115.700 0.017 0.000 2.596 50 S HA 0.634 5.105 4.470 0.002 0.000 0.260 50 S C 0.073 174.691 174.600 0.030 0.000 1.336 50 S CA 1.103 59.328 58.200 0.041 0.000 0.993 50 S CB 1.688 64.918 63.200 0.051 0.000 0.923 50 S HN 0.913 nan 8.310 nan 0.000 0.567 51 T N 1.216 115.793 114.554 0.039 0.000 2.909 51 T HA 0.468 4.818 4.350 0.002 0.000 0.299 51 T C -1.727 172.876 174.700 -0.161 0.000 1.073 51 T CA -0.707 61.313 62.100 -0.133 0.000 0.999 51 T CB 1.534 70.208 68.868 -0.323 0.000 1.098 51 T HN 0.633 nan 8.240 nan 0.000 0.477 52 D N 1.391 121.658 120.400 -0.221 0.000 2.233 52 D HA 0.456 5.097 4.640 0.002 0.000 0.240 52 D C -0.954 175.197 176.300 -0.249 0.000 1.074 52 D CA 0.038 53.989 54.000 -0.081 0.000 0.838 52 D CB 0.759 41.562 40.800 0.005 0.000 1.124 52 D HN 0.372 nan 8.370 nan 0.000 0.475 53 Y N 0.678 121.041 120.300 0.106 0.000 2.429 53 Y HA 0.544 5.095 4.550 0.001 0.000 0.342 53 Y C 1.246 177.203 175.900 0.096 0.000 1.004 53 Y CA -0.330 57.825 58.100 0.092 0.000 1.075 53 Y CB 2.033 40.546 38.460 0.088 0.000 1.214 53 Y HN 0.609 nan 8.280 nan 0.000 0.455 54 G N 1.605 110.550 108.800 0.242 0.000 2.693 54 G HA2 -0.315 3.646 3.960 0.002 0.000 0.226 54 G HA3 -0.315 3.646 3.960 0.002 0.000 0.226 54 G C 0.385 175.364 174.900 0.132 0.000 1.354 54 G CA 0.033 45.239 45.100 0.175 0.000 0.873 54 G HN 0.797 nan 8.290 nan 0.000 0.562 55 I N -0.296 120.342 120.570 0.112 0.000 2.493 55 I HA 0.163 4.334 4.170 0.002 0.000 0.254 55 I C 1.819 177.968 176.117 0.054 0.000 1.160 55 I CA 1.490 62.840 61.300 0.084 0.000 1.445 55 I CB -0.089 37.947 38.000 0.060 0.000 1.086 55 I HN 0.373 nan 8.210 nan 0.000 0.433 56 L N 0.771 122.049 121.223 0.091 0.000 3.110 56 L HA 0.249 4.589 4.340 0.002 0.000 0.266 56 L C 0.009 177.082 176.870 0.338 0.000 1.257 56 L CA -0.275 54.647 54.840 0.136 0.000 1.038 56 L CB 0.030 42.155 42.059 0.109 0.000 1.395 56 L HN 0.098 nan 8.230 nan 0.000 0.566 57 Q N 1.446 121.380 119.800 0.223 0.000 2.402 57 Q HA -0.200 4.141 4.340 0.002 0.000 0.356 57 Q C 0.037 176.176 176.000 0.231 0.000 1.344 57 Q CA 1.069 56.995 55.803 0.205 0.000 1.062 57 Q CB -1.374 27.463 28.738 0.165 0.000 1.268 57 Q HN 0.548 nan 8.270 nan 0.000 0.383 58 I N 1.085 121.807 120.570 0.254 0.000 2.556 58 I HA 0.033 4.204 4.170 0.002 0.000 0.284 58 I C 1.289 177.606 176.117 0.333 0.000 1.114 58 I CA -0.011 61.433 61.300 0.241 0.000 1.418 58 I CB 0.487 38.617 38.000 0.216 0.000 1.394 58 I HN 0.195 nan 8.210 nan 0.000 0.552 59 N N 4.014 122.943 118.700 0.381 0.000 2.529 59 N HA 0.038 4.779 4.740 0.002 0.000 0.278 59 N C 0.849 176.597 175.510 0.396 0.000 1.146 59 N CA -0.153 53.129 53.050 0.387 0.000 0.980 59 N CB 1.451 40.168 38.487 0.382 0.000 1.124 59 N HN 0.672 nan 8.380 nan 0.000 0.458 60 S N 3.107 118.992 115.700 0.308 0.000 2.527 60 S HA -0.036 4.435 4.470 0.002 0.000 0.222 60 S C 1.621 176.242 174.600 0.036 0.000 0.985 60 S CA 0.204 58.527 58.200 0.205 0.000 0.921 60 S CB 0.040 63.399 63.200 0.266 0.000 0.772 60 S HN 0.726 nan 8.310 nan 0.000 0.529 61 R N -0.574 119.902 120.500 -0.041 0.000 2.240 61 R HA 0.089 4.430 4.340 0.002 0.000 0.203 61 R C 0.769 176.711 176.300 -0.598 0.000 1.011 61 R CA 0.939 56.822 56.100 -0.362 0.000 1.007 61 R CB 0.051 30.031 30.300 -0.534 0.000 0.911 61 R HN 0.592 nan 8.270 nan 0.000 0.468 62 W N -2.499 118.660 121.300 -0.235 0.000 3.792 62 W HA 0.279 4.939 4.660 -0.001 0.000 0.217 62 W C 1.197 177.252 176.519 -0.774 0.000 1.098 62 W CA -0.696 56.316 57.345 -0.554 0.000 1.657 62 W CB -0.433 28.548 29.460 -0.798 0.000 0.773 62 W HN -0.054 nan 8.180 nan 0.000 0.836 63 W N 0.838 122.278 121.300 0.232 0.000 2.574 63 W HA 0.204 4.866 4.660 0.002 0.000 0.282 63 W C 0.978 177.544 176.519 0.079 0.000 1.197 63 W CA 0.776 58.198 57.345 0.129 0.000 1.376 63 W CB -0.391 29.130 29.460 0.100 0.000 1.091 63 W HN -0.268 nan 8.180 nan 0.000 0.569 64 c N -0.745 117.990 118.600 0.224 0.000 2.971 64 c HA 0.574 5.144 4.570 0.002 0.000 0.310 64 c C -0.465 173.645 174.090 0.033 0.000 1.285 64 c CA -1.267 55.129 56.329 0.111 0.000 1.593 64 c CB 1.155 43.717 42.510 0.087 0.000 2.076 64 c HN 0.168 nan 8.230 nan 0.000 0.472 65 N N 1.400 120.092 118.700 -0.014 0.000 2.444 65 N HA 0.293 5.034 4.740 0.002 0.000 0.262 65 N C -0.128 175.343 175.510 -0.066 0.000 0.974 65 N CA 0.066 53.096 53.050 -0.033 0.000 0.933 65 N CB 1.412 39.879 38.487 -0.033 0.000 1.137 65 N HN 0.950 nan 8.380 nan 0.000 0.498 66 D N 2.181 122.552 120.400 -0.048 0.000 2.407 66 D HA 0.161 4.802 4.640 0.002 0.000 0.208 66 D C 1.129 177.417 176.300 -0.019 0.000 1.083 66 D CA 0.527 54.483 54.000 -0.073 0.000 0.844 66 D CB -0.009 40.770 40.800 -0.034 0.000 0.967 66 D HN 0.704 nan 8.370 nan 0.000 0.506 67 G N 2.010 110.802 108.800 -0.013 0.000 2.253 67 G HA2 -0.371 3.590 3.960 0.002 0.000 0.251 67 G HA3 -0.371 3.590 3.960 0.002 0.000 0.251 67 G C 1.081 175.983 174.900 0.003 0.000 0.998 67 G CA 0.341 45.436 45.100 -0.008 0.000 0.621 67 G HN 0.604 nan 8.290 nan 0.000 0.524 68 R N 0.107 120.620 120.500 0.022 0.000 2.577 68 R HA 0.408 4.748 4.340 0.002 0.000 0.344 68 R C -0.476 175.833 176.300 0.015 0.000 1.037 68 R CA 0.428 56.541 56.100 0.022 0.000 1.102 68 R CB 0.182 30.506 30.300 0.040 0.000 1.313 68 R HN 0.237 nan 8.270 nan 0.000 0.561 69 T N 3.691 118.247 114.554 0.003 0.000 2.809 69 T HA 0.339 4.690 4.350 0.002 0.000 0.296 69 T C -2.545 172.120 174.700 -0.058 0.000 1.015 69 T CA -1.489 60.600 62.100 -0.020 0.000 0.954 69 T CB 1.951 70.814 68.868 -0.008 0.000 0.950 69 T HN 0.101 nan 8.240 nan 0.000 0.450 70 P HA 0.253 nan 4.420 nan 0.000 0.267 70 P C 0.944 178.163 177.300 -0.134 0.000 1.205 70 P CA 0.347 63.396 63.100 -0.084 0.000 0.765 70 P CB 0.605 32.262 31.700 -0.071 0.000 0.828 71 G N 2.008 110.725 108.800 -0.140 0.000 2.148 71 G HA2 -0.282 3.679 3.960 0.002 0.000 0.254 71 G HA3 -0.282 3.679 3.960 0.002 0.000 0.254 71 G C 0.424 175.170 174.900 -0.257 0.000 0.981 71 G CA 0.237 45.220 45.100 -0.195 0.000 0.670 71 G HN 0.812 nan 8.290 nan 0.000 0.528 72 S N -0.302 115.275 115.700 -0.204 0.000 2.737 72 S HA 0.200 4.670 4.470 0.002 0.000 0.315 72 S C 1.891 176.365 174.600 -0.210 0.000 1.236 72 S CA 0.659 58.734 58.200 -0.209 0.000 1.093 72 S CB 0.349 63.481 63.200 -0.114 0.000 0.832 72 S HN 0.448 nan 8.310 nan 0.000 0.507 73 R N 3.763 124.096 120.500 -0.279 0.000 2.193 73 R HA 0.130 4.471 4.340 0.002 0.000 0.213 73 R C 1.238 177.453 176.300 -0.141 0.000 1.055 73 R CA 0.766 56.742 56.100 -0.207 0.000 0.995 73 R CB -0.655 29.524 30.300 -0.202 0.000 0.893 73 R HN 0.931 nan 8.270 nan 0.000 0.459 74 N N 0.939 119.562 118.700 -0.127 0.000 2.714 74 N HA -0.217 4.523 4.740 0.002 0.000 0.252 74 N C 0.100 175.593 175.510 -0.028 0.000 1.014 74 N CA -0.078 52.941 53.050 -0.051 0.000 0.735 74 N CB -0.553 37.914 38.487 -0.033 0.000 0.924 74 N HN 0.265 nan 8.380 nan 0.000 0.540 75 L N -1.111 120.047 121.223 -0.109 0.000 2.263 75 L HA -0.214 4.127 4.340 0.002 0.000 0.216 75 L C 2.146 179.122 176.870 0.176 0.000 1.111 75 L CA 1.138 55.945 54.840 -0.055 0.000 0.773 75 L CB -0.294 41.539 42.059 -0.376 0.000 0.906 75 L HN 0.524 nan 8.230 nan 0.000 0.439 76 c N -0.504 118.255 118.600 0.266 0.000 2.697 76 c HA 0.137 4.708 4.570 0.002 0.000 0.267 76 c C 1.368 175.539 174.090 0.135 0.000 1.278 76 c CA -0.488 55.996 56.329 0.259 0.000 1.708 76 c CB -1.581 41.114 42.510 0.307 0.000 1.860 76 c HN 0.725 nan 8.230 nan 0.000 0.589 77 N N 0.899 119.654 118.700 0.092 0.000 2.688 77 N HA -0.207 4.534 4.740 0.002 0.000 0.258 77 N C -0.758 174.778 175.510 0.044 0.000 1.016 77 N CA 0.679 53.760 53.050 0.051 0.000 0.747 77 N CB -1.157 37.358 38.487 0.046 0.000 0.895 77 N HN 0.706 nan 8.380 nan 0.000 0.543 78 I N -0.788 119.808 120.570 0.043 0.000 2.918 78 I HA 0.521 4.692 4.170 0.002 0.000 0.301 78 I C -2.533 173.584 176.117 0.000 0.000 1.312 78 I CA -2.247 59.069 61.300 0.026 0.000 1.007 78 I CB 2.225 40.252 38.000 0.044 0.000 1.281 78 I HN -0.117 nan 8.210 nan 0.000 0.440 79 P HA 0.242 nan 4.420 nan 0.000 0.276 79 P C 0.014 177.245 177.300 -0.115 0.000 1.244 79 P CA -0.426 62.634 63.100 -0.067 0.000 0.801 79 P CB 0.821 32.484 31.700 -0.062 0.000 1.006 80 c N 0.066 118.522 118.600 -0.239 0.000 2.450 80 c HA -0.107 4.464 4.570 0.002 0.000 0.279 80 c C 2.649 176.493 174.090 -0.410 0.000 1.335 80 c CA 1.562 57.623 56.329 -0.448 0.000 1.749 80 c CB -1.733 40.139 42.510 -1.065 0.000 1.963 80 c HN 0.675 nan 8.230 nan 0.000 0.501 81 S N 1.958 117.479 115.700 -0.298 0.000 2.440 81 S HA -0.104 4.367 4.470 0.002 0.000 0.238 81 S C 1.809 176.371 174.600 -0.064 0.000 1.010 81 S CA 1.309 59.421 58.200 -0.148 0.000 0.972 81 S CB -0.453 62.693 63.200 -0.089 0.000 0.774 81 S HN 0.642 nan 8.310 nan 0.000 0.501 82 A N 1.226 124.011 122.820 -0.058 0.000 2.168 82 A HA 0.347 4.668 4.320 0.002 0.000 0.215 82 A C 1.974 179.560 177.584 0.003 0.000 1.152 82 A CA 0.613 52.640 52.037 -0.018 0.000 0.716 82 A CB -0.578 18.414 19.000 -0.012 0.000 0.794 82 A HN 0.591 nan 8.150 nan 0.000 0.465 83 L N -1.090 120.137 121.223 0.006 0.000 2.592 83 L HA 0.192 4.533 4.340 0.002 0.000 0.227 83 L C 1.084 178.008 176.870 0.090 0.000 1.127 83 L CA 0.077 54.950 54.840 0.054 0.000 0.884 83 L CB -0.047 42.066 42.059 0.090 0.000 1.065 83 L HN 0.275 nan 8.230 nan 0.000 0.457 84 L N -0.938 120.335 121.223 0.082 0.000 2.685 84 L HA 0.174 4.515 4.340 0.002 0.000 0.233 84 L C 1.073 177.988 176.870 0.075 0.000 1.173 84 L CA -0.093 54.810 54.840 0.106 0.000 0.961 84 L CB 0.178 42.312 42.059 0.125 0.000 1.217 84 L HN 0.089 nan 8.230 nan 0.000 0.478 85 S N -0.831 114.904 115.700 0.059 0.000 2.601 85 S HA 0.141 4.612 4.470 0.002 0.000 0.271 85 S C 1.348 175.986 174.600 0.063 0.000 1.305 85 S CA -0.473 57.755 58.200 0.047 0.000 1.022 85 S CB 1.415 64.635 63.200 0.034 0.000 0.940 85 S HN 0.243 nan 8.310 nan 0.000 0.525 86 S N 1.801 117.525 115.700 0.040 0.000 2.515 86 S HA 0.002 4.473 4.470 0.002 0.000 0.231 86 S C 0.228 174.875 174.600 0.077 0.000 0.987 86 S CA 0.294 58.509 58.200 0.026 0.000 0.936 86 S CB -0.295 62.875 63.200 -0.050 0.000 0.766 86 S HN 0.804 nan 8.310 nan 0.000 0.528 87 D N 1.730 122.173 120.400 0.072 0.000 2.443 87 D HA 0.187 4.828 4.640 0.002 0.000 0.221 87 D C 1.063 177.387 176.300 0.040 0.000 1.097 87 D CA -0.671 53.382 54.000 0.087 0.000 0.865 87 D CB 0.201 41.043 40.800 0.071 0.000 1.034 87 D HN 0.304 nan 8.370 nan 0.000 0.511 88 I N 0.856 121.426 120.570 0.000 0.000 3.164 88 I HA -0.135 4.036 4.170 0.002 0.000 0.278 88 I C 1.042 176.963 176.117 -0.326 0.000 1.320 88 I CA 0.410 61.610 61.300 -0.167 0.000 1.422 88 I CB -0.528 37.314 38.000 -0.262 0.000 1.066 88 I HN 0.113 nan 8.210 nan 0.000 0.503 89 T N 1.729 116.140 114.554 -0.239 0.000 2.665 89 T HA -0.217 4.134 4.350 0.002 0.000 0.268 89 T C 2.120 176.768 174.700 -0.087 0.000 1.035 89 T CA 1.990 64.013 62.100 -0.128 0.000 1.151 89 T CB -0.327 68.605 68.868 0.108 0.000 0.862 89 T HN 0.678 nan 8.240 nan 0.000 0.438 90 A N 1.048 123.839 122.820 -0.049 0.000 1.897 90 A HA -0.026 4.295 4.320 0.002 0.000 0.215 90 A C 2.646 180.208 177.584 -0.037 0.000 1.181 90 A CA 1.736 53.757 52.037 -0.026 0.000 0.620 90 A CB -0.826 18.173 19.000 -0.002 0.000 0.821 90 A HN 0.418 nan 8.150 nan 0.000 0.443 91 S N -0.396 115.273 115.700 -0.052 0.000 2.348 91 S HA -0.141 4.330 4.470 0.002 0.000 0.221 91 S C 1.917 176.458 174.600 -0.099 0.000 1.033 91 S CA 1.517 59.692 58.200 -0.040 0.000 1.010 91 S CB -0.462 62.715 63.200 -0.038 0.000 0.891 91 S HN 0.326 nan 8.310 nan 0.000 0.442 92 V N 2.730 122.521 119.914 -0.205 0.000 2.407 92 V HA -0.166 3.954 4.120 0.002 0.000 0.248 92 V C 2.148 178.095 176.094 -0.246 0.000 1.055 92 V CA 1.574 63.692 62.300 -0.304 0.000 1.049 92 V CB -0.781 30.790 31.823 -0.420 0.000 0.662 92 V HN 0.397 nan 8.190 nan 0.000 0.455 93 N N -0.792 117.817 118.700 -0.152 0.000 2.188 93 N HA -0.159 4.582 4.740 0.002 0.000 0.184 93 N C 1.823 177.291 175.510 -0.070 0.000 1.018 93 N CA 1.705 54.693 53.050 -0.103 0.000 0.858 93 N CB -0.679 37.781 38.487 -0.044 0.000 0.989 93 N HN 0.573 nan 8.380 nan 0.000 0.426 94 c N 0.503 119.079 118.600 -0.040 0.000 2.475 94 c HA 0.262 4.833 4.570 0.002 0.000 0.279 94 c C 2.665 176.723 174.090 -0.053 0.000 1.322 94 c CA 0.825 57.149 56.329 -0.008 0.000 1.734 94 c CB -1.207 41.327 42.510 0.040 0.000 2.005 94 c HN 0.443 nan 8.230 nan 0.000 0.495 95 A N 0.478 123.292 122.820 -0.011 0.000 2.024 95 A HA -0.178 4.143 4.320 0.002 0.000 0.220 95 A C 2.205 179.860 177.584 0.117 0.000 1.164 95 A CA 1.761 53.898 52.037 0.165 0.000 0.643 95 A CB -0.527 18.562 19.000 0.148 0.000 0.806 95 A HN 0.783 nan 8.150 nan 0.000 0.451 96 K N -0.468 119.874 120.400 -0.097 0.000 2.062 96 K HA -0.110 4.211 4.320 0.002 0.000 0.205 96 K C 2.193 178.853 176.600 0.099 0.000 1.051 96 K CA 1.419 57.633 56.287 -0.123 0.000 0.941 96 K CB -0.139 32.108 32.500 -0.422 0.000 0.719 96 K HN 0.516 nan 8.250 nan 0.000 0.440 97 K N 1.512 121.933 120.400 0.034 0.000 2.026 97 K HA -0.132 4.189 4.320 0.002 0.000 0.208 97 K C 2.050 178.660 176.600 0.017 0.000 1.048 97 K CA 1.167 57.499 56.287 0.075 0.000 0.929 97 K CB -0.104 32.464 32.500 0.113 0.000 0.713 97 K HN 0.000 nan 8.250 nan 0.000 0.439 98 I N 0.711 121.148 120.570 -0.221 0.000 2.118 98 I HA -0.326 3.845 4.170 0.002 0.000 0.241 98 I C 2.237 178.265 176.117 -0.148 0.000 1.070 98 I CA 1.259 62.262 61.300 -0.496 0.000 1.327 98 I CB -0.250 37.191 38.000 -0.931 0.000 1.034 98 I HN 0.010 nan 8.210 nan 0.000 0.405 99 V N 0.542 120.483 119.914 0.045 0.000 2.358 99 V HA -0.251 3.870 4.120 0.002 0.000 0.246 99 V C 2.540 178.745 176.094 0.185 0.000 1.047 99 V CA 2.167 64.569 62.300 0.171 0.000 1.035 99 V CB -0.799 31.281 31.823 0.429 0.000 0.658 99 V HN 0.635 nan 8.190 nan 0.000 0.452 100 S N -0.905 114.935 115.700 0.233 0.000 2.481 100 S HA -0.166 4.305 4.470 0.002 0.000 0.231 100 S C 1.619 176.287 174.600 0.113 0.000 0.996 100 S CA 1.105 59.409 58.200 0.173 0.000 0.942 100 S CB -0.393 62.942 63.200 0.225 0.000 0.768 100 S HN 0.609 nan 8.310 nan 0.000 0.520 101 D N 1.314 121.779 120.400 0.109 0.000 2.363 101 D HA 0.123 4.764 4.640 0.002 0.000 0.226 101 D C 1.388 177.731 176.300 0.073 0.000 1.020 101 D CA 0.846 54.908 54.000 0.105 0.000 0.892 101 D CB -0.207 40.690 40.800 0.161 0.000 0.900 101 D HN 0.661 nan 8.370 nan 0.000 0.531 102 G N 1.019 109.854 108.800 0.059 0.000 2.175 102 G HA2 -0.289 3.671 3.960 0.002 0.000 0.244 102 G HA3 -0.289 3.671 3.960 0.002 0.000 0.244 102 G C 1.195 176.108 174.900 0.022 0.000 0.982 102 G CA 0.263 45.387 45.100 0.040 0.000 0.641 102 G HN 0.288 nan 8.290 nan 0.000 0.527 103 N N 1.359 120.060 118.700 0.003 0.000 2.142 103 N HA 0.174 4.915 4.740 0.002 0.000 0.186 103 N C 1.719 177.196 175.510 -0.055 0.000 1.023 103 N CA 2.175 55.197 53.050 -0.046 0.000 0.852 103 N CB -0.213 38.207 38.487 -0.112 0.000 0.998 103 N HN 1.760 nan 8.380 nan 0.000 0.424 104 G N 0.763 109.538 108.800 -0.041 0.000 2.681 104 G HA2 -0.264 3.696 3.960 0.002 0.000 0.220 104 G HA3 -0.264 3.696 3.960 0.002 0.000 0.220 104 G C 0.317 175.049 174.900 -0.279 0.000 1.353 104 G CA 0.012 45.080 45.100 -0.053 0.000 0.872 104 G HN 0.151 nan 8.290 nan 0.000 0.557 105 M N 1.044 120.255 119.600 -0.648 0.000 2.563 105 M HA 0.076 4.557 4.480 0.002 0.000 0.231 105 M C 1.949 177.977 176.300 -0.453 0.000 1.136 105 M CA 0.082 54.823 55.300 -0.932 0.000 1.026 105 M CB -0.295 30.885 32.600 -2.366 0.000 1.597 105 M HN 0.513 nan 8.290 nan 0.000 0.495 106 N N 1.146 119.750 118.700 -0.160 0.000 2.309 106 N HA -0.052 4.688 4.740 0.002 0.000 0.182 106 N C 1.706 177.211 175.510 -0.008 0.000 1.018 106 N CA 1.014 54.137 53.050 0.122 0.000 0.876 106 N CB 0.076 38.624 38.487 0.101 0.000 0.972 106 N HN 0.339 nan 8.380 nan 0.000 0.434 107 A N 0.503 123.196 122.820 -0.211 0.000 2.084 107 A HA -0.140 4.181 4.320 0.002 0.000 0.221 107 A C 0.624 177.886 177.584 -0.536 0.000 1.161 107 A CA 0.758 52.525 52.037 -0.450 0.000 0.653 107 A CB -0.285 18.243 19.000 -0.787 0.000 0.802 107 A HN 0.311 nan 8.150 nan 0.000 0.457 108 W N -0.193 121.051 121.300 -0.093 0.000 2.314 108 W HA 0.398 5.060 4.660 0.003 0.000 0.310 108 W C 0.648 177.203 176.519 0.061 0.000 1.075 108 W CA -0.875 56.454 57.345 -0.026 0.000 1.253 108 W CB 1.257 30.688 29.460 -0.048 0.000 1.238 108 W HN -0.034 nan 8.180 nan 0.000 0.440 109 V N 3.818 123.839 119.914 0.179 0.000 2.343 109 V HA -0.315 3.806 4.120 0.002 0.000 0.247 109 V C 2.265 178.438 176.094 0.131 0.000 1.051 109 V CA 2.648 65.019 62.300 0.120 0.000 1.036 109 V CB -1.020 30.842 31.823 0.064 0.000 0.654 109 V HN 0.707 nan 8.190 nan 0.000 0.451 110 A N -1.019 121.905 122.820 0.174 0.000 1.933 110 A HA -0.270 4.051 4.320 0.002 0.000 0.218 110 A C 1.940 179.559 177.584 0.058 0.000 1.175 110 A CA 1.884 53.983 52.037 0.104 0.000 0.628 110 A CB -0.821 18.268 19.000 0.148 0.000 0.814 110 A HN 0.749 nan 8.150 nan 0.000 0.444 111 W N 0.427 121.718 121.300 -0.016 0.000 2.380 111 W HA -0.144 4.516 4.660 0.001 0.000 0.317 111 W C 2.357 178.822 176.519 -0.091 0.000 1.196 111 W CA 1.925 59.212 57.345 -0.098 0.000 1.307 111 W CB -0.268 29.124 29.460 -0.113 0.000 1.157 111 W HN 0.242 nan 8.180 nan 0.000 0.483 112 R N 0.161 120.753 120.500 0.154 0.000 2.159 112 R HA -0.210 4.131 4.340 0.002 0.000 0.237 112 R C 1.595 177.764 176.300 -0.219 0.000 1.131 112 R CA 1.954 58.010 56.100 -0.073 0.000 0.982 112 R CB -0.393 29.999 30.300 0.154 0.000 0.868 112 R HN 0.232 nan 8.270 nan 0.000 0.453 113 N N -0.840 117.751 118.700 -0.181 0.000 2.436 113 N HA 0.031 4.772 4.740 0.002 0.000 0.178 113 N C 0.749 176.075 175.510 -0.307 0.000 1.026 113 N CA 0.680 53.610 53.050 -0.199 0.000 0.880 113 N CB 0.456 38.863 38.487 -0.133 0.000 1.061 113 N HN -0.028 nan 8.380 nan 0.000 0.434 114 R N -0.929 119.322 120.500 -0.415 0.000 2.437 114 R HA 0.388 4.729 4.340 0.002 0.000 0.257 114 R C 0.252 176.237 176.300 -0.526 0.000 0.927 114 R CA 0.098 55.839 56.100 -0.597 0.000 1.078 114 R CB -0.329 29.266 30.300 -1.176 0.000 1.161 114 R HN 0.314 nan 8.270 nan 0.000 0.529 115 c N -0.819 117.443 118.600 -0.563 0.000 3.505 115 c HA 0.246 4.817 4.570 0.002 0.000 0.571 115 c C 0.995 174.653 174.090 -0.720 0.000 1.337 115 c CA -0.700 55.286 56.329 -0.572 0.000 2.562 115 c CB 0.472 42.608 42.510 -0.624 0.000 3.703 115 c HN 0.232 nan 8.230 nan 0.000 0.526 116 K N 1.808 121.503 120.400 -1.175 0.000 2.491 116 K HA 0.306 4.627 4.320 0.002 0.000 0.279 116 K C 1.100 177.438 176.600 -0.436 0.000 1.026 116 K CA 1.402 57.073 56.287 -1.026 0.000 1.070 116 K CB -0.218 31.667 32.500 -1.024 0.000 0.887 116 K HN 0.739 nan 8.250 nan 0.000 0.481 117 G N 2.538 111.195 108.800 -0.238 0.000 2.198 117 G HA2 -0.253 3.707 3.960 0.002 0.000 0.260 117 G HA3 -0.253 3.707 3.960 0.002 0.000 0.260 117 G C 0.098 174.941 174.900 -0.096 0.000 1.025 117 G CA 0.661 45.688 45.100 -0.121 0.000 0.769 117 G HN 0.713 nan 8.290 nan 0.000 0.507 118 T N -1.153 113.348 114.554 -0.089 0.000 2.910 118 T HA 0.492 4.843 4.350 0.002 0.000 0.287 118 T C -0.406 174.313 174.700 0.032 0.000 1.050 118 T CA 0.099 62.180 62.100 -0.031 0.000 1.011 118 T CB 1.434 70.282 68.868 -0.033 0.000 1.195 118 T HN 0.142 nan 8.240 nan 0.000 0.540 119 D N 1.843 122.279 120.400 0.060 0.000 2.508 119 D HA 0.127 4.768 4.640 0.002 0.000 0.224 119 D C 1.683 178.080 176.300 0.162 0.000 1.171 119 D CA -0.280 53.768 54.000 0.079 0.000 1.006 119 D CB -0.238 40.587 40.800 0.042 0.000 1.073 119 D HN 0.328 nan 8.370 nan 0.000 0.513 120 V N 1.309 121.346 119.914 0.204 0.000 2.594 120 V HA -0.198 3.923 4.120 0.002 0.000 0.253 120 V C 1.734 178.050 176.094 0.370 0.000 1.069 120 V CA 1.120 63.631 62.300 0.352 0.000 1.082 120 V CB -0.515 31.461 31.823 0.255 0.000 0.680 120 V HN 0.317 nan 8.190 nan 0.000 0.469 121 Q N 0.742 120.672 119.800 0.216 0.000 2.500 121 Q HA 0.127 4.468 4.340 0.002 0.000 0.213 121 Q C 2.317 178.390 176.000 0.122 0.000 0.974 121 Q CA 1.415 57.321 55.803 0.171 0.000 0.918 121 Q CB -0.626 28.181 28.738 0.115 0.000 0.980 121 Q HN 0.818 nan 8.270 nan 0.000 0.505 122 A N -0.920 121.944 122.820 0.074 0.000 2.015 122 A HA -0.140 4.181 4.320 0.002 0.000 0.219 122 A C 1.524 178.987 177.584 -0.201 0.000 1.163 122 A CA 0.636 52.611 52.037 -0.103 0.000 0.646 122 A CB -0.748 18.128 19.000 -0.205 0.000 0.806 122 A HN 0.444 nan 8.150 nan 0.000 0.448 123 W N -0.134 121.217 121.300 0.085 0.000 2.678 123 W HA 0.119 4.781 4.660 0.002 0.000 0.256 123 W C 1.738 178.307 176.519 0.082 0.000 1.280 123 W CA 0.875 58.282 57.345 0.102 0.000 1.345 123 W CB -0.039 29.501 29.460 0.134 0.000 1.118 123 W HN 0.523 nan 8.180 nan 0.000 0.629 124 I N -1.225 119.477 120.570 0.219 0.000 4.403 124 I HA 0.301 4.472 4.170 0.002 0.000 0.331 124 I C 1.121 177.283 176.117 0.076 0.000 1.327 124 I CA -0.509 60.879 61.300 0.146 0.000 1.175 124 I CB -0.331 37.757 38.000 0.147 0.000 1.165 124 I HN -0.272 nan 8.210 nan 0.000 0.413 125 R N 2.185 122.713 120.500 0.047 0.000 2.421 125 R HA 0.475 4.816 4.340 0.002 0.000 0.305 125 R C 0.688 176.989 176.300 0.003 0.000 1.039 125 R CA 0.782 56.893 56.100 0.019 0.000 1.003 125 R CB 0.366 30.669 30.300 0.005 0.000 0.959 125 R HN 0.435 nan 8.270 nan 0.000 0.427 126 G N 2.054 110.858 108.800 0.008 0.000 2.143 126 G HA2 -0.214 3.746 3.960 0.002 0.000 0.175 126 G HA3 -0.214 3.746 3.960 0.002 0.000 0.175 126 G C -0.142 174.762 174.900 0.008 0.000 1.004 126 G CA -0.201 44.900 45.100 0.002 0.000 0.671 126 G HN 0.710 nan 8.290 nan 0.000 0.512 127 c N 0.000 118.610 118.600 0.016 0.000 2.653 127 c HA 0.000 4.571 4.570 0.002 0.000 0.325 127 c CA 0.000 56.339 56.329 0.017 0.000 1.963 127 c CB 0.000 42.524 42.510 0.023 0.000 2.134 127 c HN 0.000 nan 8.230 nan 0.000 0.568