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 3ibo_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAQTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTFPGHSAL MKGTLHLK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.570 177.584 -0.023 0.000 1.274 1 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 2 Q N 0.114 119.907 119.800 -0.012 0.000 2.331 2 Q HA 0.580 4.920 4.340 0.000 0.000 0.257 2 Q C -0.570 175.434 176.000 0.006 0.000 0.957 2 Q CA 0.002 55.792 55.803 -0.022 0.000 0.923 2 Q CB 0.707 29.439 28.738 -0.011 0.000 1.212 2 Q HN 0.752 nan 8.270 nan 0.000 0.443 3 c N 2.319 120.875 118.600 -0.073 0.000 2.859 3 c HA 0.625 5.195 4.570 0.000 0.000 0.256 3 c C -0.033 173.715 174.090 -0.570 0.000 1.660 3 c CA -0.420 55.849 56.329 -0.100 0.000 1.755 3 c CB -0.805 41.658 42.510 -0.079 0.000 3.127 3 c HN 0.720 nan 8.230 nan 0.000 0.494 4 S N -0.221 115.134 115.700 -0.575 0.000 2.579 4 S HA 0.817 5.287 4.470 0.000 0.000 0.272 4 S C -1.730 172.563 174.600 -0.512 0.000 1.141 4 S CA -0.336 57.403 58.200 -0.769 0.000 0.843 4 S CB 1.860 64.784 63.200 -0.460 0.000 1.122 4 S HN 0.210 nan 8.310 nan 0.000 0.468 5 V N 2.540 122.147 119.914 -0.513 0.000 2.851 5 V HA 0.551 4.671 4.120 0.000 0.000 0.307 5 V C -1.968 173.947 176.094 -0.298 0.000 1.129 5 V CA -0.648 61.486 62.300 -0.277 0.000 0.932 5 V CB 2.219 33.967 31.823 -0.124 0.000 1.024 5 V HN 0.957 nan 8.190 nan 0.000 0.426 6 D N 5.705 125.983 120.400 -0.203 0.000 2.280 6 D HA 0.534 5.174 4.640 0.000 0.000 0.236 6 D C -0.375 175.835 176.300 -0.150 0.000 1.082 6 D CA 0.349 54.245 54.000 -0.175 0.000 0.834 6 D CB 1.922 42.653 40.800 -0.116 0.000 1.100 6 D HN 0.704 nan 8.370 nan 0.000 0.486 7 I N 0.307 120.773 120.570 -0.173 0.000 2.582 7 I HA 0.357 4.527 4.170 0.000 0.000 0.292 7 I C -1.351 174.755 176.117 -0.020 0.000 1.066 7 I CA -0.628 60.597 61.300 -0.124 0.000 1.053 7 I CB 1.701 39.544 38.000 -0.263 0.000 1.241 7 I HN 0.097 nan 8.210 nan 0.000 0.421 8 Q N 4.879 124.715 119.800 0.061 0.000 2.309 8 Q HA 0.636 4.976 4.340 0.000 0.000 0.264 8 Q C -0.560 175.539 176.000 0.165 0.000 1.008 8 Q CA -0.953 54.911 55.803 0.102 0.000 0.853 8 Q CB 2.309 31.087 28.738 0.067 0.000 1.314 8 Q HN 0.877 nan 8.270 nan 0.000 0.448 9 G N 1.948 110.801 108.800 0.089 0.000 2.487 9 G HA2 0.408 4.368 3.960 0.000 0.000 0.314 9 G HA3 0.408 4.368 3.960 0.000 0.000 0.314 9 G C -0.704 174.024 174.900 -0.288 0.000 1.267 9 G CA -0.451 44.547 45.100 -0.170 0.000 0.937 9 G HN 0.638 nan 8.290 nan 0.000 0.481 10 N N 0.674 119.234 118.700 -0.232 0.000 2.725 10 N HA 0.302 5.042 4.740 0.000 0.000 0.312 10 N C 0.158 175.671 175.510 0.005 0.000 1.295 10 N CA -0.919 52.068 53.050 -0.104 0.000 0.914 10 N CB 0.836 39.315 38.487 -0.013 0.000 1.177 10 N HN 0.123 nan 8.380 nan 0.000 0.601 11 D N -1.122 119.328 120.400 0.082 0.000 2.348 11 D HA -0.040 4.600 4.640 0.000 0.000 0.216 11 D C 0.632 176.935 176.300 0.005 0.000 0.970 11 D CA 0.951 55.001 54.000 0.083 0.000 0.889 11 D CB -0.065 40.785 40.800 0.084 0.000 0.912 11 D HN 0.519 nan 8.370 nan 0.000 0.524 12 Q N -0.342 119.444 119.800 -0.024 0.000 2.365 12 Q HA 0.239 4.579 4.340 0.000 0.000 0.203 12 Q C 0.570 176.501 176.000 -0.115 0.000 0.929 12 Q CA -0.156 55.615 55.803 -0.055 0.000 0.948 12 Q CB 0.058 28.773 28.738 -0.039 0.000 1.043 12 Q HN 0.106 nan 8.270 nan 0.000 0.505 13 M N 0.522 120.023 119.600 -0.163 0.000 2.427 13 M HA -0.286 4.194 4.480 0.000 0.000 0.204 13 M C -1.538 174.554 176.300 -0.348 0.000 0.413 13 M CA 0.592 55.696 55.300 -0.328 0.000 0.507 13 M CB -0.549 31.805 32.600 -0.409 0.000 1.823 13 M HN 0.168 nan 8.290 nan 0.000 0.859 14 Q N 0.206 119.820 119.800 -0.309 0.000 2.394 14 Q HA 0.585 4.925 4.340 0.000 0.000 0.273 14 Q C -1.103 174.781 176.000 -0.193 0.000 1.089 14 Q CA -0.696 54.976 55.803 -0.218 0.000 0.812 14 Q CB 1.904 30.593 28.738 -0.081 0.000 1.353 14 Q HN 0.260 nan 8.270 nan 0.000 0.438 15 F N 2.279 122.185 119.950 -0.073 0.000 2.425 15 F HA 0.167 4.694 4.527 0.000 0.000 0.331 15 F C 1.367 177.186 175.800 0.031 0.000 1.085 15 F CA -1.146 56.855 58.000 0.002 0.000 1.028 15 F CB 0.952 40.044 39.000 0.153 0.000 1.177 15 F HN 0.559 nan 8.300 nan 0.000 0.487 16 N N -0.275 118.575 118.700 0.250 0.000 2.398 16 N HA -0.034 4.706 4.740 0.000 0.000 0.188 16 N C -0.006 175.585 175.510 0.135 0.000 1.122 16 N CA 0.365 53.500 53.050 0.141 0.000 0.866 16 N CB 0.200 38.737 38.487 0.085 0.000 0.970 16 N HN 0.433 nan 8.380 nan 0.000 0.462 17 T N -0.022 114.640 114.554 0.179 0.000 2.971 17 T HA 0.358 4.708 4.350 0.000 0.000 0.304 17 T C -0.932 173.975 174.700 0.344 0.000 1.038 17 T CA -0.773 61.436 62.100 0.182 0.000 1.007 17 T CB 0.667 69.594 68.868 0.097 0.000 1.055 17 T HN 0.102 nan 8.240 nan 0.000 0.451 18 N N 2.240 121.129 118.700 0.315 0.000 2.238 18 N HA 0.400 5.140 4.740 0.000 0.000 0.235 18 N C -0.615 175.029 175.510 0.223 0.000 1.209 18 N CA -0.194 53.020 53.050 0.273 0.000 0.879 18 N CB 1.533 40.093 38.487 0.121 0.000 1.136 18 N HN 0.640 nan 8.380 nan 0.000 0.517 19 A N 1.055 124.090 122.820 0.358 0.000 2.480 19 A HA 0.653 4.973 4.320 0.000 0.000 0.289 19 A C -1.141 176.595 177.584 0.254 0.000 1.044 19 A CA -0.431 51.768 52.037 0.271 0.000 0.761 19 A CB 1.028 20.110 19.000 0.136 0.000 1.289 19 A HN 0.104 nan 8.150 nan 0.000 0.401 20 I N 2.288 123.008 120.570 0.249 0.000 2.499 20 I HA 0.495 4.665 4.170 0.000 0.000 0.288 20 I C -0.100 175.954 176.117 -0.105 0.000 1.048 20 I CA -0.502 60.845 61.300 0.077 0.000 1.062 20 I CB 2.770 40.807 38.000 0.062 0.000 1.238 20 I HN 0.690 nan 8.210 nan 0.000 0.426 21 T N 2.994 117.450 114.554 -0.163 0.000 2.809 21 T HA 0.587 4.937 4.350 0.000 0.000 0.296 21 T C -0.438 174.131 174.700 -0.219 0.000 1.015 21 T CA -0.724 61.217 62.100 -0.265 0.000 0.954 21 T CB 1.177 69.908 68.868 -0.228 0.000 0.950 21 T HN 0.149 nan 8.240 nan 0.000 0.450 22 V N 3.864 123.596 119.914 -0.303 0.000 2.461 22 V HA 0.226 4.347 4.120 0.000 0.000 0.275 22 V C 0.799 176.817 176.094 -0.126 0.000 1.047 22 V CA -0.690 61.395 62.300 -0.358 0.000 0.955 22 V CB 0.973 32.468 31.823 -0.547 0.000 0.988 22 V HN 0.947 nan 8.190 nan 0.000 0.471 23 D N 3.910 124.281 120.400 -0.047 0.000 2.390 23 D HA 0.063 4.703 4.640 0.000 0.000 0.249 23 D C 1.004 177.302 176.300 -0.003 0.000 1.144 23 D CA -0.142 53.856 54.000 -0.003 0.000 0.880 23 D CB 1.064 41.876 40.800 0.021 0.000 1.182 23 D HN 0.501 nan 8.370 nan 0.000 0.451 24 K N 1.122 121.527 120.400 0.008 0.000 2.281 24 K HA -0.131 4.190 4.320 0.000 0.000 0.203 24 K C 1.923 178.528 176.600 0.009 0.000 1.046 24 K CA 1.095 57.389 56.287 0.012 0.000 0.938 24 K CB 0.066 32.580 32.500 0.023 0.000 0.737 24 K HN 0.374 nan 8.250 nan 0.000 0.458 25 S N -0.036 115.669 115.700 0.008 0.000 2.489 25 S HA -0.021 4.449 4.470 0.000 0.000 0.228 25 S C 0.964 175.564 174.600 0.000 0.000 0.995 25 S CA -0.188 58.015 58.200 0.005 0.000 0.934 25 S CB -0.387 62.816 63.200 0.005 0.000 0.771 25 S HN 0.157 nan 8.310 nan 0.000 0.522 26 c N 3.026 121.628 118.600 0.003 0.000 2.648 26 c HA 0.285 4.855 4.570 0.000 0.000 0.419 26 c C 1.848 175.927 174.090 -0.018 0.000 1.352 26 c CA -0.375 55.954 56.329 -0.001 0.000 1.816 26 c CB 0.239 42.770 42.510 0.035 0.000 2.598 26 c HN 0.630 nan 8.230 nan 0.000 0.598 27 K N 1.497 121.878 120.400 -0.031 0.000 2.098 27 K HA 0.028 4.348 4.320 0.000 0.000 0.203 27 K C 0.538 177.102 176.600 -0.061 0.000 1.051 27 K CA 1.149 57.415 56.287 -0.034 0.000 0.957 27 K CB 0.178 32.660 32.500 -0.031 0.000 0.738 27 K HN 0.743 nan 8.250 nan 0.000 0.447 28 Q N -0.664 119.081 119.800 -0.092 0.000 2.423 28 Q HA 0.303 4.643 4.340 0.000 0.000 0.278 28 Q C -1.769 174.109 176.000 -0.203 0.000 1.097 28 Q CA -0.804 54.900 55.803 -0.165 0.000 0.809 28 Q CB 2.183 30.836 28.738 -0.142 0.000 1.391 28 Q HN 0.028 nan 8.270 nan 0.000 0.428 29 F N 0.360 119.939 119.950 -0.618 0.000 2.540 29 F HA 0.498 5.025 4.527 0.000 0.000 0.317 29 F C -0.896 174.554 175.800 -0.584 0.000 1.104 29 F CA -0.215 57.403 58.000 -0.635 0.000 0.913 29 F CB 2.049 40.560 39.000 -0.815 0.000 1.170 29 F HN 0.312 nan 8.300 nan 0.000 0.450 30 T N 4.985 118.931 114.554 -1.013 0.000 2.829 30 T HA 0.604 4.954 4.350 0.000 0.000 0.280 30 T C -1.168 173.062 174.700 -0.783 0.000 0.999 30 T CA -0.607 61.091 62.100 -0.670 0.000 0.983 30 T CB 1.673 70.258 68.868 -0.470 0.000 0.968 30 T HN 0.332 nan 8.240 nan 0.000 0.446 31 V N 4.313 123.897 119.914 -0.551 0.000 2.409 31 V HA 0.410 4.530 4.120 0.000 0.000 0.291 31 V C -0.439 175.377 176.094 -0.464 0.000 1.020 31 V CA -1.027 60.870 62.300 -0.672 0.000 0.848 31 V CB 1.492 32.587 31.823 -1.212 0.000 0.990 31 V HN 0.790 nan 8.190 nan 0.000 0.430 32 N N 4.744 123.214 118.700 -0.383 0.000 2.546 32 N HA 0.372 5.112 4.740 0.000 0.000 0.238 32 N C -0.829 174.566 175.510 -0.193 0.000 0.984 32 N CA -0.393 52.515 53.050 -0.237 0.000 0.935 32 N CB 2.133 40.507 38.487 -0.189 0.000 1.122 32 N HN 0.496 nan 8.380 nan 0.000 0.510 33 L N 2.311 123.456 121.223 -0.130 0.000 2.292 33 L HA 0.433 4.773 4.340 0.000 0.000 0.284 33 L C 0.200 177.100 176.870 0.050 0.000 1.065 33 L CA -0.085 54.739 54.840 -0.028 0.000 0.806 33 L CB 0.886 42.981 42.059 0.060 0.000 1.175 33 L HN 0.502 nan 8.230 nan 0.000 0.431 34 S N 2.838 118.588 115.700 0.084 0.000 2.632 34 S HA 0.559 5.030 4.470 0.000 0.000 0.289 34 S C -0.935 173.790 174.600 0.208 0.000 1.115 34 S CA -0.710 57.563 58.200 0.122 0.000 0.889 34 S CB 1.571 64.814 63.200 0.072 0.000 1.116 34 S HN 0.727 nan 8.310 nan 0.000 0.486 35 H N 2.115 121.248 119.070 0.106 0.000 2.854 35 H HA 0.522 5.078 4.556 0.000 0.000 0.275 35 H C -3.007 172.372 175.328 0.085 0.000 1.198 35 H CA -1.909 54.218 56.048 0.132 0.000 1.489 35 H CB 1.352 31.200 29.762 0.143 0.000 1.519 35 H HN 0.506 nan 8.280 nan 0.000 0.503 36 P HA 0.451 nan 4.420 nan 0.000 0.276 36 P C 0.347 177.803 177.300 0.260 0.000 1.244 36 P CA 0.402 63.621 63.100 0.199 0.000 0.801 36 P CB 2.085 33.854 31.700 0.115 0.000 1.006 37 G N 1.375 110.262 108.800 0.144 0.000 2.306 37 G HA2 -0.131 3.830 3.960 0.000 0.000 0.262 37 G HA3 -0.131 3.830 3.960 0.000 0.000 0.262 37 G C -0.126 174.804 174.900 0.049 0.000 1.263 37 G CA -0.333 44.839 45.100 0.119 0.000 1.088 37 G HN 0.483 nan 8.290 nan 0.000 0.489 38 N N -0.604 118.114 118.700 0.030 0.000 2.168 38 N HA 0.162 4.903 4.740 0.000 0.000 0.216 38 N C 0.456 175.941 175.510 -0.042 0.000 1.259 38 N CA 0.027 53.070 53.050 -0.011 0.000 0.902 38 N CB 1.077 39.566 38.487 0.003 0.000 1.079 38 N HN 0.414 nan 8.380 nan 0.000 0.507 39 L N 3.905 125.103 121.223 -0.042 0.000 2.305 39 L HA 0.351 4.691 4.340 0.000 0.000 0.281 39 L C -1.968 174.809 176.870 -0.154 0.000 1.085 39 L CA -1.482 53.318 54.840 -0.066 0.000 0.813 39 L CB 0.934 42.980 42.059 -0.022 0.000 1.157 39 L HN -0.173 nan 8.230 nan 0.000 0.436 40 P HA 0.049 nan 4.420 nan 0.000 0.274 40 P C -0.161 177.087 177.300 -0.087 0.000 1.256 40 P CA -0.575 62.465 63.100 -0.101 0.000 0.795 40 P CB 0.623 32.299 31.700 -0.041 0.000 1.038 41 K N 1.107 121.482 120.400 -0.041 0.000 2.280 41 K HA -0.158 4.163 4.320 0.000 0.000 0.202 41 K C 1.166 177.871 176.600 0.175 0.000 1.047 41 K CA 1.629 57.936 56.287 0.033 0.000 0.942 41 K CB -0.773 31.773 32.500 0.077 0.000 0.739 41 K HN 0.278 nan 8.250 nan 0.000 0.457 42 N N 1.644 120.442 118.700 0.162 0.000 2.459 42 N HA -0.120 4.620 4.740 0.000 0.000 0.181 42 N C 1.611 177.344 175.510 0.373 0.000 1.046 42 N CA 1.560 54.774 53.050 0.273 0.000 0.904 42 N CB 0.000 38.578 38.487 0.151 0.000 0.964 42 N HN 0.352 nan 8.380 nan 0.000 0.444 43 V N -5.217 114.789 119.914 0.152 0.000 3.562 43 V HA 0.446 4.566 4.120 0.000 0.000 0.270 43 V C 0.891 176.795 176.094 -0.317 0.000 1.418 43 V CA 0.048 62.391 62.300 0.071 0.000 1.033 43 V CB 0.008 31.866 31.823 0.057 0.000 0.820 43 V HN 0.129 nan 8.190 nan 0.000 0.441 44 M N 2.358 121.682 119.600 -0.459 0.000 4.045 44 M HA 0.641 5.121 4.480 0.000 0.000 0.498 44 M C 0.226 176.159 176.300 -0.611 0.000 1.896 44 M CA -0.377 54.605 55.300 -0.530 0.000 0.626 44 M CB 0.251 32.742 32.600 -0.182 0.000 1.458 44 M HN 0.334 nan 8.290 nan 0.000 0.556 45 G N 0.651 109.029 108.800 -0.705 0.000 2.432 45 G HA2 0.476 4.436 3.960 0.000 0.000 0.257 45 G HA3 0.476 4.436 3.960 0.000 0.000 0.257 45 G C -0.939 173.859 174.900 -0.171 0.000 1.238 45 G CA -0.059 44.920 45.100 -0.202 0.000 0.838 45 G HN 0.568 nan 8.290 nan 0.000 0.547 46 H N 0.834 120.050 119.070 0.243 0.000 2.600 46 H HA 0.389 4.945 4.556 0.000 0.000 0.357 46 H C -0.216 175.289 175.328 0.294 0.000 1.106 46 H CA -0.884 55.306 56.048 0.236 0.000 1.193 46 H CB 2.234 32.080 29.762 0.141 0.000 1.594 46 H HN 0.702 nan 8.280 nan 0.000 0.526 47 N N 0.559 119.537 118.700 0.463 0.000 2.509 47 N HA 0.236 4.976 4.740 0.000 0.000 0.280 47 N C -1.549 174.267 175.510 0.510 0.000 1.306 47 N CA -0.996 52.299 53.050 0.408 0.000 0.782 47 N CB 1.753 40.419 38.487 0.299 0.000 1.493 47 N HN 0.596 nan 8.380 nan 0.000 0.498 48 W N 1.209 122.633 121.300 0.206 0.000 2.424 48 W HA 0.672 5.333 4.660 0.000 0.000 0.318 48 W C -1.856 174.637 176.519 -0.043 0.000 1.016 48 W CA -0.554 56.860 57.345 0.116 0.000 1.268 48 W CB 0.998 30.438 29.460 -0.034 0.000 1.297 48 W HN 0.355 nan 8.180 nan 0.000 0.428 49 V N 7.590 127.165 119.914 -0.565 0.000 2.540 49 V HA 0.479 4.600 4.120 0.000 0.000 0.302 49 V C -0.879 174.451 176.094 -1.272 0.000 1.035 49 V CA -1.046 60.808 62.300 -0.743 0.000 0.873 49 V CB 1.463 32.909 31.823 -0.628 0.000 0.992 49 V HN 0.398 nan 8.190 nan 0.000 0.428 50 L N 4.897 125.593 121.223 -0.878 0.000 2.322 50 L HA 0.900 5.241 4.340 0.000 0.000 0.281 50 L C 0.055 176.765 176.870 -0.267 0.000 1.014 50 L CA 0.590 55.023 54.840 -0.678 0.000 0.815 50 L CB 1.823 43.472 42.059 -0.682 0.000 1.247 50 L HN 0.941 nan 8.230 nan 0.000 0.421 51 S N 1.102 116.806 115.700 0.006 0.000 2.671 51 S HA 0.719 5.189 4.470 0.000 0.000 0.277 51 S C -0.349 174.424 174.600 0.289 0.000 1.165 51 S CA -0.182 58.128 58.200 0.184 0.000 0.822 51 S CB 1.060 64.437 63.200 0.295 0.000 1.150 51 S HN 0.833 nan 8.310 nan 0.000 0.479 52 T N -1.108 113.581 114.554 0.225 0.000 2.813 52 T HA 0.585 4.935 4.350 0.000 0.000 0.297 52 T C 1.647 176.364 174.700 0.028 0.000 1.036 52 T CA -0.194 61.949 62.100 0.072 0.000 1.044 52 T CB 0.414 69.273 68.868 -0.014 0.000 0.993 52 T HN 1.343 nan 8.240 nan 0.000 0.535 53 A N 1.401 124.182 122.820 -0.064 0.000 1.940 53 A HA 0.129 4.449 4.320 0.000 0.000 0.219 53 A C 2.605 180.155 177.584 -0.056 0.000 1.176 53 A CA 1.784 53.791 52.037 -0.050 0.000 0.631 53 A CB -1.465 17.488 19.000 -0.079 0.000 0.814 53 A HN 1.238 nan 8.150 nan 0.000 0.446 54 A N -0.663 122.122 122.820 -0.057 0.000 2.014 54 A HA -0.071 4.249 4.320 0.000 0.000 0.218 54 A C 1.588 179.147 177.584 -0.041 0.000 1.163 54 A CA 1.607 53.614 52.037 -0.051 0.000 0.652 54 A CB -0.284 18.688 19.000 -0.046 0.000 0.808 54 A HN 0.411 nan 8.150 nan 0.000 0.449 55 D N -1.123 119.266 120.400 -0.018 0.000 2.348 55 D HA 0.012 4.652 4.640 0.000 0.000 0.211 55 D C 1.692 177.971 176.300 -0.035 0.000 0.998 55 D CA 0.427 54.425 54.000 -0.002 0.000 0.873 55 D CB -0.122 40.706 40.800 0.046 0.000 0.925 55 D HN 0.538 nan 8.370 nan 0.000 0.524 56 M N 0.473 120.015 119.600 -0.098 0.000 2.082 56 M HA -0.333 4.147 4.480 0.000 0.000 0.258 56 M C 2.131 178.177 176.300 -0.423 0.000 1.071 56 M CA 1.765 56.847 55.300 -0.364 0.000 1.103 56 M CB 0.076 32.417 32.600 -0.432 0.000 1.307 56 M HN -0.180 nan 8.290 nan 0.000 0.409 57 Q N 0.112 119.755 119.800 -0.263 0.000 2.096 57 Q HA -0.104 4.236 4.340 0.000 0.000 0.204 57 Q C 1.843 177.759 176.000 -0.141 0.000 0.982 57 Q CA 2.418 58.101 55.803 -0.201 0.000 0.850 57 Q CB -0.983 27.675 28.738 -0.133 0.000 0.901 57 Q HN 0.695 nan 8.270 nan 0.000 0.422 58 G N -0.906 107.836 108.800 -0.098 0.000 2.402 58 G HA2 -0.168 3.792 3.960 0.000 0.000 0.216 58 G HA3 -0.168 3.792 3.960 0.000 0.000 0.216 58 G C 1.424 176.308 174.900 -0.027 0.000 1.162 58 G CA 0.914 45.984 45.100 -0.049 0.000 0.777 58 G HN 0.308 nan 8.290 nan 0.000 0.539 59 V N 0.522 120.424 119.914 -0.020 0.000 2.358 59 V HA -0.148 3.972 4.120 0.000 0.000 0.246 59 V C 3.001 179.132 176.094 0.062 0.000 1.047 59 V CA 1.368 63.709 62.300 0.069 0.000 1.035 59 V CB -0.297 31.658 31.823 0.220 0.000 0.658 59 V HN 0.241 nan 8.190 nan 0.000 0.452 60 V N 0.026 119.901 119.914 -0.065 0.000 2.261 60 V HA -0.270 3.850 4.120 0.000 0.000 0.246 60 V C 2.591 178.668 176.094 -0.028 0.000 1.047 60 V CA 2.717 64.982 62.300 -0.058 0.000 1.015 60 V CB -1.070 30.629 31.823 -0.206 0.000 0.642 60 V HN 0.606 nan 8.190 nan 0.000 0.446 61 T N -0.246 114.278 114.554 -0.049 0.000 2.708 61 T HA -0.181 4.169 4.350 0.000 0.000 0.266 61 T C 1.585 176.282 174.700 -0.005 0.000 1.037 61 T CA 1.706 63.786 62.100 -0.033 0.000 1.146 61 T CB -0.397 68.447 68.868 -0.040 0.000 0.865 61 T HN 0.464 nan 8.240 nan 0.000 0.435 62 D N 0.712 121.116 120.400 0.007 0.000 2.312 62 D HA 0.045 4.685 4.640 0.000 0.000 0.211 62 D C 2.223 178.551 176.300 0.047 0.000 0.964 62 D CA 0.669 54.682 54.000 0.022 0.000 0.877 62 D CB -0.581 40.232 40.800 0.022 0.000 0.924 62 D HN 0.491 nan 8.370 nan 0.000 0.515 63 G N 0.845 109.685 108.800 0.066 0.000 2.394 63 G HA2 -0.211 3.749 3.960 0.000 0.000 0.215 63 G HA3 -0.211 3.749 3.960 0.000 0.000 0.215 63 G C 1.549 176.543 174.900 0.157 0.000 1.165 63 G CA 0.441 45.611 45.100 0.116 0.000 0.784 63 G HN 0.209 nan 8.290 nan 0.000 0.535 64 M N 1.049 120.699 119.600 0.084 0.000 2.108 64 M HA 0.025 4.505 4.480 0.000 0.000 0.261 64 M C 2.631 178.999 176.300 0.114 0.000 1.066 64 M CA 1.822 57.158 55.300 0.060 0.000 1.107 64 M CB -0.064 32.502 32.600 -0.057 0.000 1.356 64 M HN 0.252 nan 8.290 nan 0.000 0.406 65 A N -1.122 121.733 122.820 0.060 0.000 2.067 65 A HA -0.113 4.207 4.320 0.000 0.000 0.219 65 A C 2.140 179.740 177.584 0.028 0.000 1.158 65 A CA 1.791 53.850 52.037 0.036 0.000 0.661 65 A CB -0.803 18.207 19.000 0.017 0.000 0.801 65 A HN 0.590 nan 8.150 nan 0.000 0.452 66 S N -1.368 114.355 115.700 0.037 0.000 2.453 66 S HA 0.342 4.812 4.470 0.000 0.000 0.231 66 S C 1.122 175.668 174.600 -0.089 0.000 1.005 66 S CA 1.378 59.572 58.200 -0.010 0.000 0.949 66 S CB -0.577 62.626 63.200 0.004 0.000 0.774 66 S HN 1.889 nan 8.310 nan 0.000 0.510 67 G N 0.193 108.915 108.800 -0.130 0.000 2.746 67 G HA2 -0.184 3.776 3.960 0.000 0.000 0.685 67 G HA3 -0.184 3.776 3.960 0.000 0.000 0.685 67 G C 0.108 174.447 174.900 -0.935 0.000 1.350 67 G CA -0.200 44.669 45.100 -0.385 0.000 0.837 67 G HN 0.525 nan 8.290 nan 0.000 0.564 68 L N 0.536 121.142 121.223 -1.028 0.000 2.042 68 L HA 0.001 4.341 4.340 0.000 0.000 0.210 68 L C 2.751 179.375 176.870 -0.409 0.000 1.076 68 L CA 3.135 57.450 54.840 -0.875 0.000 0.749 68 L CB -0.546 41.287 42.059 -0.376 0.000 0.893 68 L HN 0.832 nan 8.230 nan 0.000 0.432 69 D N -1.463 118.776 120.400 -0.268 0.000 2.309 69 D HA -0.197 4.443 4.640 0.000 0.000 0.212 69 D C 1.009 177.234 176.300 -0.125 0.000 0.968 69 D CA 0.874 54.786 54.000 -0.147 0.000 0.882 69 D CB -0.255 40.483 40.800 -0.102 0.000 0.918 69 D HN 0.306 nan 8.370 nan 0.000 0.503 70 K N 0.424 120.722 120.400 -0.170 0.000 2.514 70 K HA 0.077 4.398 4.320 0.000 0.000 0.207 70 K C -0.335 176.214 176.600 -0.085 0.000 1.035 70 K CA -0.368 55.857 56.287 -0.103 0.000 1.113 70 K CB 0.401 32.852 32.500 -0.082 0.000 0.846 70 K HN -0.122 nan 8.250 nan 0.000 0.491 71 D N 0.278 120.606 120.400 -0.120 0.000 2.911 71 D HA -0.220 4.420 4.640 0.000 0.000 0.227 71 D C -0.761 175.592 176.300 0.089 0.000 1.164 71 D CA 0.653 54.646 54.000 -0.011 0.000 0.782 71 D CB -1.717 39.122 40.800 0.064 0.000 1.094 71 D HN 0.293 nan 8.370 nan 0.000 0.425 72 Y N -2.695 117.607 120.300 0.003 0.000 3.389 72 Y HA -0.268 4.282 4.550 0.000 0.000 0.213 72 Y C 0.350 176.264 175.900 0.023 0.000 1.272 72 Y CA 0.631 58.718 58.100 -0.021 0.000 1.444 72 Y CB -1.494 36.926 38.460 -0.068 0.000 1.445 72 Y HN 0.351 nan 8.280 nan 0.000 0.583 73 L N -0.082 121.212 121.223 0.119 0.000 2.455 73 L HA 0.355 4.695 4.340 0.000 0.000 0.264 73 L C 0.087 176.993 176.870 0.060 0.000 0.968 73 L CA -1.181 53.721 54.840 0.105 0.000 0.827 73 L CB 2.216 44.335 42.059 0.100 0.000 1.317 73 L HN 0.021 nan 8.230 nan 0.000 0.407 74 K N 3.890 124.325 120.400 0.059 0.000 2.412 74 K HA 0.214 4.534 4.320 0.000 0.000 0.284 74 K C -2.299 174.321 176.600 0.033 0.000 1.046 74 K CA -1.208 55.102 56.287 0.038 0.000 0.999 74 K CB 0.703 33.225 32.500 0.038 0.000 0.941 74 K HN 0.150 nan 8.250 nan 0.000 0.474 75 P HA -0.078 nan 4.420 nan 0.000 0.261 75 P C -1.147 176.167 177.300 0.022 0.000 1.183 75 P CA 0.516 63.628 63.100 0.019 0.000 0.761 75 P CB 0.362 32.068 31.700 0.010 0.000 0.785 76 D N 0.081 120.497 120.400 0.026 0.000 2.772 76 D HA -0.185 4.455 4.640 0.000 0.000 0.233 76 D C -0.044 176.273 176.300 0.028 0.000 1.143 76 D CA 0.930 54.946 54.000 0.026 0.000 0.700 76 D CB -0.916 39.898 40.800 0.022 0.000 1.076 76 D HN 0.461 nan 8.370 nan 0.000 0.430 77 D N 0.547 120.967 120.400 0.033 0.000 2.412 77 D HA 0.019 4.659 4.640 0.000 0.000 0.257 77 D C 1.386 177.708 176.300 0.036 0.000 1.217 77 D CA 0.645 54.667 54.000 0.037 0.000 0.897 77 D CB 0.808 41.638 40.800 0.050 0.000 1.132 77 D HN 0.194 nan 8.370 nan 0.000 0.493 78 S N 3.990 119.710 115.700 0.033 0.000 2.474 78 S HA -0.138 4.332 4.470 0.000 0.000 0.235 78 S C 1.561 176.185 174.600 0.039 0.000 0.997 78 S CA 0.524 58.744 58.200 0.033 0.000 0.949 78 S CB 0.017 63.235 63.200 0.029 0.000 0.766 78 S HN 0.532 nan 8.310 nan 0.000 0.517 79 R N 0.537 121.065 120.500 0.046 0.000 2.240 79 R HA 0.219 4.559 4.340 0.000 0.000 0.203 79 R C -0.215 176.123 176.300 0.064 0.000 1.011 79 R CA 0.222 56.357 56.100 0.059 0.000 1.007 79 R CB -0.100 30.239 30.300 0.064 0.000 0.911 79 R HN 0.278 nan 8.270 nan 0.000 0.468 80 V N 2.056 121.998 119.914 0.046 0.000 2.405 80 V HA 0.052 4.172 4.120 0.000 0.000 0.264 80 V C 1.368 177.448 176.094 -0.023 0.000 1.048 80 V CA 0.150 62.458 62.300 0.012 0.000 0.966 80 V CB 1.085 32.917 31.823 0.015 0.000 1.015 80 V HN 0.190 nan 8.190 nan 0.000 0.477 81 I N 3.654 124.178 120.570 -0.078 0.000 2.333 81 I HA 0.186 4.356 4.170 0.000 0.000 0.246 81 I C 1.096 177.103 176.117 -0.182 0.000 1.106 81 I CA 1.145 62.367 61.300 -0.130 0.000 1.411 81 I CB 0.126 38.001 38.000 -0.209 0.000 1.082 81 I HN 0.696 nan 8.210 nan 0.000 0.420 82 A N 0.686 123.370 122.820 -0.226 0.000 2.589 82 A HA 0.717 5.037 4.320 0.000 0.000 0.296 82 A C -1.364 176.201 177.584 -0.033 0.000 1.062 82 A CA -0.505 51.454 52.037 -0.131 0.000 0.686 82 A CB 1.422 20.237 19.000 -0.309 0.000 1.282 82 A HN 0.217 nan 8.150 nan 0.000 0.404 83 Q N -0.127 119.726 119.800 0.087 0.000 2.353 83 Q HA 0.705 5.045 4.340 0.000 0.000 0.275 83 Q C -0.581 175.524 176.000 0.174 0.000 1.029 83 Q CA -0.580 55.295 55.803 0.120 0.000 0.848 83 Q CB 1.594 30.366 28.738 0.057 0.000 1.390 83 Q HN 0.963 nan 8.270 nan 0.000 0.401 84 T N -0.859 113.828 114.554 0.221 0.000 2.910 84 T HA 0.544 4.894 4.350 0.000 0.000 0.279 84 T C -0.015 174.781 174.700 0.160 0.000 0.989 84 T CA -0.869 61.341 62.100 0.184 0.000 0.968 84 T CB 1.196 70.192 68.868 0.212 0.000 1.135 84 T HN 0.563 nan 8.240 nan 0.000 0.562 85 K N -0.147 120.335 120.400 0.138 0.000 2.138 85 K HA 0.432 4.752 4.320 0.000 0.000 0.251 85 K C -0.465 176.238 176.600 0.172 0.000 1.015 85 K CA -0.797 55.567 56.287 0.128 0.000 0.917 85 K CB 0.415 32.974 32.500 0.099 0.000 1.021 85 K HN 0.423 nan 8.250 nan 0.000 0.485 86 L N 3.497 124.822 121.223 0.170 0.000 2.315 86 L HA 0.280 4.620 4.340 0.000 0.000 0.283 86 L C -0.544 176.436 176.870 0.184 0.000 1.089 86 L CA 0.144 55.116 54.840 0.219 0.000 0.833 86 L CB 0.018 42.221 42.059 0.239 0.000 1.170 86 L HN 0.442 nan 8.230 nan 0.000 0.442 87 I N 2.002 122.701 120.570 0.215 0.000 2.562 87 I HA 0.907 5.078 4.170 0.000 0.000 0.301 87 I C 0.393 176.600 176.117 0.149 0.000 1.003 87 I CA -0.600 60.804 61.300 0.172 0.000 1.127 87 I CB 1.730 39.844 38.000 0.191 0.000 1.304 87 I HN 0.580 nan 8.210 nan 0.000 0.446 88 G N 1.978 110.776 108.800 -0.003 0.000 2.753 88 G HA2 0.422 4.382 3.960 0.000 0.000 0.285 88 G HA3 0.422 4.382 3.960 0.000 0.000 0.285 88 G C -0.602 173.997 174.900 -0.502 0.000 1.344 88 G CA -0.684 44.276 45.100 -0.234 0.000 1.050 88 G HN 0.842 nan 8.290 nan 0.000 0.532 89 S N -1.226 114.045 115.700 -0.715 0.000 2.537 89 S HA 0.400 4.870 4.470 0.000 0.000 0.286 89 S C 1.537 176.025 174.600 -0.186 0.000 1.299 89 S CA 1.128 59.013 58.200 -0.525 0.000 1.067 89 S CB 0.123 63.123 63.200 -0.333 0.000 0.864 89 S HN 2.448 nan 8.310 nan 0.000 0.494 90 G N 3.109 111.865 108.800 -0.073 0.000 2.179 90 G HA2 -0.208 3.752 3.960 0.000 0.000 0.260 90 G HA3 -0.208 3.752 3.960 0.000 0.000 0.260 90 G C -0.167 174.732 174.900 -0.001 0.000 0.977 90 G CA 0.490 45.578 45.100 -0.018 0.000 0.641 90 G HN 0.778 nan 8.290 nan 0.000 0.533 91 E N 0.121 120.324 120.200 0.005 0.000 2.222 91 E HA 0.660 5.010 4.350 0.000 0.000 0.267 91 E C 0.156 176.799 176.600 0.073 0.000 0.963 91 E CA -0.664 55.754 56.400 0.031 0.000 0.837 91 E CB 1.374 31.089 29.700 0.024 0.000 1.183 91 E HN 0.534 nan 8.360 nan 0.000 0.403 92 K N 0.654 121.091 120.400 0.062 0.000 2.533 92 K HA 0.671 4.991 4.320 0.000 0.000 0.272 92 K C -1.718 174.913 176.600 0.053 0.000 0.985 92 K CA -0.862 55.464 56.287 0.066 0.000 0.876 92 K CB 2.302 34.825 32.500 0.038 0.000 1.452 92 K HN 0.371 nan 8.250 nan 0.000 0.439 93 D N -0.257 120.172 120.400 0.048 0.000 2.706 93 D HA 0.377 5.017 4.640 0.000 0.000 0.225 93 D C -1.719 174.582 176.300 0.002 0.000 1.241 93 D CA -0.186 53.836 54.000 0.036 0.000 0.784 93 D CB 2.583 43.425 40.800 0.070 0.000 1.521 93 D HN 0.570 nan 8.370 nan 0.000 0.461 94 S N 0.603 116.292 115.700 -0.019 0.000 2.536 94 S HA 0.764 5.234 4.470 0.000 0.000 0.298 94 S C -1.347 173.233 174.600 -0.034 0.000 1.083 94 S CA -0.750 57.410 58.200 -0.066 0.000 0.995 94 S CB 1.972 65.118 63.200 -0.090 0.000 1.058 94 S HN 0.383 nan 8.310 nan 0.000 0.488 95 V N 2.617 122.498 119.914 -0.055 0.000 2.638 95 V HA 0.693 4.813 4.120 0.000 0.000 0.306 95 V C -1.060 175.061 176.094 0.044 0.000 1.052 95 V CA -0.068 62.255 62.300 0.038 0.000 0.885 95 V CB 2.035 33.942 31.823 0.140 0.000 0.999 95 V HN 0.957 nan 8.190 nan 0.000 0.424 96 T N 7.840 122.438 114.554 0.073 0.000 2.824 96 T HA 0.759 5.109 4.350 0.000 0.000 0.282 96 T C -0.882 173.919 174.700 0.169 0.000 0.993 96 T CA -0.160 61.951 62.100 0.018 0.000 0.967 96 T CB 1.072 69.894 68.868 -0.077 0.000 0.960 96 T HN 0.687 nan 8.240 nan 0.000 0.441 97 F N -0.657 119.311 119.950 0.030 0.000 2.613 97 F HA 0.714 5.241 4.527 0.000 0.000 0.314 97 F C -0.766 175.062 175.800 0.046 0.000 1.075 97 F CA -1.541 56.487 58.000 0.046 0.000 0.945 97 F CB 0.740 39.782 39.000 0.071 0.000 1.310 97 F HN 0.198 nan 8.300 nan 0.000 0.467 98 D N 1.531 122.022 120.400 0.152 0.000 2.390 98 D HA 0.170 4.810 4.640 0.000 0.000 0.249 98 D C 1.177 177.527 176.300 0.083 0.000 1.144 98 D CA -0.058 53.974 54.000 0.054 0.000 0.880 98 D CB 2.124 42.970 40.800 0.076 0.000 1.182 98 D HN 0.487 nan 8.370 nan 0.000 0.451 99 V N 2.255 122.154 119.914 -0.025 0.000 3.078 99 V HA -0.196 3.924 4.120 0.000 0.000 0.265 99 V C 2.228 178.350 176.094 0.048 0.000 1.122 99 V CA 1.753 64.051 62.300 -0.004 0.000 1.141 99 V CB -0.578 31.214 31.823 -0.051 0.000 0.735 99 V HN 0.601 nan 8.190 nan 0.000 0.498 100 S N -0.179 115.552 115.700 0.052 0.000 2.507 100 S HA -0.133 4.337 4.470 0.000 0.000 0.235 100 S C 1.710 176.352 174.600 0.071 0.000 0.988 100 S CA 0.799 59.032 58.200 0.055 0.000 0.944 100 S CB -0.363 62.865 63.200 0.045 0.000 0.762 100 S HN 0.644 nan 8.310 nan 0.000 0.526 101 K N 0.453 120.909 120.400 0.094 0.000 2.418 101 K HA 0.254 4.574 4.320 0.000 0.000 0.195 101 K C -0.026 176.592 176.600 0.029 0.000 1.035 101 K CA 0.246 56.581 56.287 0.080 0.000 1.003 101 K CB -0.115 32.449 32.500 0.107 0.000 0.793 101 K HN 0.427 nan 8.250 nan 0.000 0.494 102 L N 1.707 122.941 121.223 0.018 0.000 2.295 102 L HA 0.292 4.632 4.340 0.000 0.000 0.285 102 L C -0.345 176.605 176.870 0.133 0.000 1.035 102 L CA -0.688 54.132 54.840 -0.034 0.000 0.806 102 L CB 1.380 43.382 42.059 -0.096 0.000 1.214 102 L HN -0.112 nan 8.230 nan 0.000 0.426 103 K N 1.529 122.094 120.400 0.276 0.000 2.208 103 K HA 0.370 4.690 4.320 0.000 0.000 0.247 103 K C -0.705 176.007 176.600 0.186 0.000 0.953 103 K CA -0.914 55.490 56.287 0.196 0.000 0.837 103 K CB 2.071 34.674 32.500 0.171 0.000 1.131 103 K HN 0.394 nan 8.250 nan 0.000 0.431 104 E N 0.383 120.651 120.200 0.114 0.000 2.415 104 E HA 0.094 4.444 4.350 0.000 0.000 0.263 104 E C 0.757 177.392 176.600 0.059 0.000 0.995 104 E CA 1.359 57.810 56.400 0.085 0.000 0.915 104 E CB 0.206 29.940 29.700 0.057 0.000 0.951 104 E HN 0.703 nan 8.360 nan 0.000 0.449 105 G N 3.489 112.312 108.800 0.038 0.000 2.234 105 G HA2 -0.250 3.710 3.960 0.000 0.000 0.260 105 G HA3 -0.250 3.710 3.960 0.000 0.000 0.260 105 G C -0.045 174.828 174.900 -0.045 0.000 0.987 105 G CA 0.315 45.407 45.100 -0.013 0.000 0.625 105 G HN 0.543 nan 8.290 nan 0.000 0.532 106 E N 0.863 121.048 120.200 -0.024 0.000 2.313 106 E HA 0.505 4.855 4.350 0.000 0.000 0.272 106 E C 0.144 176.553 176.600 -0.320 0.000 1.038 106 E CA -0.228 56.065 56.400 -0.178 0.000 0.863 106 E CB 0.994 30.579 29.700 -0.191 0.000 1.060 106 E HN 0.346 nan 8.360 nan 0.000 0.402 107 Q N 2.013 121.544 119.800 -0.448 0.000 2.293 107 Q HA 0.374 4.714 4.340 0.000 0.000 0.261 107 Q C -0.858 174.804 176.000 -0.563 0.000 0.960 107 Q CA -0.519 55.077 55.803 -0.346 0.000 0.882 107 Q CB 1.100 29.745 28.738 -0.155 0.000 1.275 107 Q HN 0.405 nan 8.270 nan 0.000 0.445 108 Y N 0.797 121.156 120.300 0.098 0.000 2.549 108 Y HA 0.592 5.142 4.550 0.000 0.000 0.339 108 Y C 0.212 176.168 175.900 0.092 0.000 1.053 108 Y CA -1.003 57.147 58.100 0.084 0.000 1.105 108 Y CB 1.536 40.042 38.460 0.077 0.000 1.258 108 Y HN 0.347 nan 8.280 nan 0.000 0.478 109 M N 3.129 122.878 119.600 0.248 0.000 2.395 109 M HA 0.376 4.856 4.480 0.000 0.000 0.307 109 M C -1.235 175.181 176.300 0.193 0.000 1.091 109 M CA -0.968 54.443 55.300 0.185 0.000 0.919 109 M CB 1.574 34.282 32.600 0.179 0.000 1.662 109 M HN 0.668 nan 8.290 nan 0.000 0.440 110 F N 2.062 121.984 119.950 -0.047 0.000 2.492 110 F HA 0.967 5.495 4.527 0.000 0.000 0.327 110 F C -1.058 174.654 175.800 -0.145 0.000 1.079 110 F CA -1.037 56.632 58.000 -0.552 0.000 0.967 110 F CB 1.151 39.579 39.000 -0.953 0.000 1.169 110 F HN 0.514 nan 8.300 nan 0.000 0.472 111 F N 0.504 120.465 119.950 0.019 0.000 2.773 111 F HA 0.570 5.097 4.527 0.000 0.000 0.314 111 F C -1.525 174.451 175.800 0.294 0.000 1.160 111 F CA -1.951 56.179 58.000 0.216 0.000 0.920 111 F CB 0.412 39.441 39.000 0.048 0.000 1.323 111 F HN 0.843 nan 8.300 nan 0.000 0.457 112 C N 1.451 121.033 119.300 0.469 0.000 2.341 112 C HA 0.650 5.110 4.460 0.000 0.000 0.338 112 C C 1.367 176.582 174.990 0.376 0.000 1.257 112 C CA 0.610 59.841 59.018 0.355 0.000 1.883 112 C CB 0.650 28.506 27.740 0.193 0.000 2.334 112 C HN 1.051 nan 8.230 nan 0.000 0.524 113 T N 2.011 116.762 114.554 0.329 0.000 3.086 113 T HA 0.174 4.524 4.350 0.000 0.000 0.250 113 T C 0.216 174.936 174.700 0.033 0.000 1.074 113 T CA -0.178 62.067 62.100 0.242 0.000 0.988 113 T CB -0.352 68.680 68.868 0.273 0.000 0.988 113 T HN 0.611 nan 8.240 nan 0.000 0.530 114 F N 3.705 123.544 119.950 -0.184 0.000 2.572 114 F HA 0.342 4.869 4.527 0.000 0.000 0.370 114 F C -2.316 173.113 175.800 -0.617 0.000 1.103 114 F CA -2.514 55.096 58.000 -0.650 0.000 1.286 114 F CB 0.432 38.928 39.000 -0.839 0.000 1.105 114 F HN -0.050 nan 8.300 nan 0.000 0.583 115 P HA 0.053 nan 4.420 nan 0.000 0.255 115 P C 0.472 177.754 177.300 -0.030 0.000 1.161 115 P CA 1.988 64.836 63.100 -0.420 0.000 0.768 115 P CB -0.002 31.364 31.700 -0.557 0.000 0.746 116 G N 2.627 111.442 108.800 0.026 0.000 2.253 116 G HA2 -0.351 3.609 3.960 0.000 0.000 0.251 116 G HA3 -0.351 3.609 3.960 0.000 0.000 0.251 116 G C 1.183 176.205 174.900 0.205 0.000 0.998 116 G CA 0.291 45.459 45.100 0.114 0.000 0.621 116 G HN 0.641 nan 8.290 nan 0.000 0.524 117 H N 1.020 120.132 119.070 0.071 0.000 2.387 117 H HA -0.084 4.472 4.556 0.000 0.000 0.299 117 H C 2.929 178.247 175.328 -0.016 0.000 1.099 117 H CA 1.614 57.684 56.048 0.037 0.000 1.315 117 H CB 0.043 29.861 29.762 0.093 0.000 1.380 117 H HN 0.668 nan 8.280 nan 0.000 0.513 118 S N 0.864 116.645 115.700 0.136 0.000 2.537 118 S HA -0.055 4.416 4.470 0.000 0.000 0.240 118 S C 2.197 176.802 174.600 0.009 0.000 0.981 118 S CA 0.535 58.777 58.200 0.070 0.000 0.948 118 S CB -0.113 63.102 63.200 0.027 0.000 0.759 118 S HN 0.435 nan 8.310 nan 0.000 0.531 119 A N 1.345 124.167 122.820 0.003 0.000 1.930 119 A HA 0.269 4.589 4.320 0.000 0.000 0.217 119 A C 2.191 179.759 177.584 -0.027 0.000 1.175 119 A CA 1.236 53.263 52.037 -0.017 0.000 0.627 119 A CB -0.379 18.614 19.000 -0.012 0.000 0.815 119 A HN 0.602 nan 8.150 nan 0.000 0.443 120 L N -2.128 119.070 121.223 -0.042 0.000 2.577 120 L HA 0.268 4.608 4.340 0.000 0.000 0.225 120 L C 0.736 177.571 176.870 -0.059 0.000 1.053 120 L CA 0.018 54.825 54.840 -0.055 0.000 0.866 120 L CB -0.028 41.980 42.059 -0.086 0.000 1.132 120 L HN 0.233 nan 8.230 nan 0.000 0.486 121 M N 3.273 122.806 119.600 -0.111 0.000 3.396 121 M HA 0.181 4.661 4.480 0.000 0.000 0.255 121 M C -0.513 175.861 176.300 0.123 0.000 1.398 121 M CA 0.243 55.423 55.300 -0.200 0.000 1.554 121 M CB -0.198 32.024 32.600 -0.629 0.000 1.070 121 M HN 0.026 nan 8.290 nan 0.000 0.587 122 K N 0.639 121.154 120.400 0.192 0.000 2.555 122 K HA 0.916 5.236 4.320 0.000 0.000 0.279 122 K C -1.185 175.264 176.600 -0.252 0.000 0.986 122 K CA -0.645 55.683 56.287 0.068 0.000 0.880 122 K CB 1.948 34.465 32.500 0.028 0.000 1.474 122 K HN 0.389 nan 8.250 nan 0.000 0.433 123 G N -0.112 108.214 108.800 -0.790 0.000 2.576 123 G HA2 0.484 4.444 3.960 0.000 0.000 0.290 123 G HA3 0.484 4.444 3.960 0.000 0.000 0.290 123 G C -1.440 172.990 174.900 -0.782 0.000 1.442 123 G CA -0.427 44.073 45.100 -1.000 0.000 0.792 123 G HN 0.857 nan 8.290 nan 0.000 0.491 124 T N -1.505 112.888 114.554 -0.267 0.000 2.867 124 T HA 0.738 5.088 4.350 0.000 0.000 0.282 124 T C -0.402 174.449 174.700 0.251 0.000 1.000 124 T CA -0.630 61.490 62.100 0.033 0.000 1.042 124 T CB 1.813 70.741 68.868 0.099 0.000 0.973 124 T HN 0.848 nan 8.240 nan 0.000 0.465 125 L N 3.118 124.528 121.223 0.313 0.000 2.431 125 L HA 0.786 5.126 4.340 0.000 0.000 0.266 125 L C -1.227 175.855 176.870 0.353 0.000 0.978 125 L CA -0.639 54.376 54.840 0.292 0.000 0.822 125 L CB 1.773 44.057 42.059 0.375 0.000 1.310 125 L HN 1.196 nan 8.230 nan 0.000 0.409 126 H N 2.275 121.472 119.070 0.212 0.000 2.967 126 H HA 0.445 5.001 4.556 0.000 0.000 0.318 126 H C -1.676 173.714 175.328 0.102 0.000 1.375 126 H CA -1.082 55.103 56.048 0.228 0.000 1.132 126 H CB 0.722 30.582 29.762 0.164 0.000 1.848 126 H HN 0.502 nan 8.280 nan 0.000 0.524 127 L N 1.965 123.371 121.223 0.305 0.000 2.453 127 L HA 0.188 4.528 4.340 0.000 0.000 0.272 127 L C 1.066 178.070 176.870 0.222 0.000 1.182 127 L CA -0.218 54.719 54.840 0.162 0.000 0.858 127 L CB 0.558 42.702 42.059 0.141 0.000 1.120 127 L HN 0.609 nan 8.230 nan 0.000 0.474 128 K N 0.000 120.451 120.400 0.086 0.000 2.780 128 K HA 0.000 4.320 4.320 0.000 0.000 0.191 128 K CA 0.000 56.339 56.287 0.086 0.000 0.838 128 K CB 0.000 32.516 32.500 0.027 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543