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 3a8k_1_F DATA FIRST_RESID 2 DATA SEQUENCE NVPAELKYSK EHEWLRKEAD GTYTVGITEH AQELLGDMVF VDLPEVGATV DATA SEQUENCE SAGDDCAVAE SVXAASDIYA PVSGEIVAVN DALSDSPELV NSEPYAGGWI DATA SEQUENCE FKIKASDESE LESLLDATAY EALLED 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.668 175.510 0.263 0.000 1.280 2 N CA 0.000 53.185 53.050 0.224 0.000 0.885 2 N CB 0.000 38.568 38.487 0.134 0.000 1.341 3 V N 4.114 124.087 119.914 0.098 0.000 2.380 3 V HA 0.432 4.552 4.120 0.000 0.000 0.268 3 V C -2.442 173.626 176.094 -0.044 0.000 1.008 3 V CA -0.966 61.357 62.300 0.039 0.000 0.823 3 V CB 1.103 32.928 31.823 0.004 0.000 1.053 3 V HN 0.066 nan 8.190 nan 0.000 0.446 4 P HA 0.040 nan 4.420 nan 0.000 0.261 4 P C 1.097 178.379 177.300 -0.030 0.000 1.173 4 P CA 0.485 63.457 63.100 -0.214 0.000 0.760 4 P CB 0.961 32.371 31.700 -0.483 0.000 0.783 5 A N 4.614 127.415 122.820 -0.032 0.000 1.927 5 A HA -0.233 4.087 4.320 0.000 0.000 0.220 5 A C 1.769 179.371 177.584 0.030 0.000 1.185 5 A CA 1.968 54.011 52.037 0.010 0.000 0.639 5 A CB -0.714 18.280 19.000 -0.010 0.000 0.820 5 A HN 0.669 nan 8.150 nan 0.000 0.451 6 E N -0.082 120.104 120.200 -0.023 0.000 2.474 6 E HA 0.128 4.478 4.350 0.000 0.000 0.194 6 E C 0.500 177.070 176.600 -0.050 0.000 1.041 6 E CA -0.166 56.215 56.400 -0.031 0.000 0.874 6 E CB -0.423 29.244 29.700 -0.055 0.000 0.914 6 E HN 0.577 nan 8.360 nan 0.000 0.498 7 L N 1.391 122.551 121.223 -0.104 0.000 2.456 7 L HA 0.236 4.576 4.340 0.000 0.000 0.257 7 L C 0.592 177.311 176.870 -0.251 0.000 1.162 7 L CA -0.555 54.132 54.840 -0.254 0.000 0.808 7 L CB 0.498 42.212 42.059 -0.575 0.000 1.136 7 L HN -0.183 nan 8.230 nan 0.000 0.466 8 K N 0.801 121.020 120.400 -0.301 0.000 2.123 8 K HA 0.565 4.885 4.320 0.000 0.000 0.248 8 K C -1.222 175.101 176.600 -0.462 0.000 0.969 8 K CA -0.548 55.622 56.287 -0.195 0.000 0.882 8 K CB 1.445 33.892 32.500 -0.087 0.000 1.080 8 K HN 0.235 nan 8.250 nan 0.000 0.441 9 Y N -1.406 118.875 120.300 -0.030 0.000 2.562 9 Y HA 0.364 4.914 4.550 0.000 0.000 0.345 9 Y C 0.204 176.062 175.900 -0.070 0.000 1.045 9 Y CA -0.782 57.253 58.100 -0.108 0.000 1.028 9 Y CB 2.416 40.709 38.460 -0.278 0.000 1.297 9 Y HN 0.534 nan 8.280 nan 0.000 0.463 10 S N 0.571 116.316 115.700 0.076 0.000 2.568 10 S HA 0.392 4.862 4.470 0.000 0.000 0.302 10 S C 0.354 174.990 174.600 0.060 0.000 1.082 10 S CA -0.790 57.440 58.200 0.050 0.000 1.009 10 S CB 1.482 64.691 63.200 0.015 0.000 1.069 10 S HN 0.750 nan 8.310 nan 0.000 0.500 11 K N 1.015 121.427 120.400 0.020 0.000 2.442 11 K HA 0.012 4.332 4.320 0.000 0.000 0.198 11 K C 0.844 177.351 176.600 -0.156 0.000 1.044 11 K CA 0.923 57.173 56.287 -0.062 0.000 0.948 11 K CB 0.059 32.534 32.500 -0.041 0.000 0.762 11 K HN 0.501 nan 8.250 nan 0.000 0.472 12 E N 0.153 120.336 120.200 -0.028 0.000 2.502 12 E HA -0.051 4.299 4.350 0.000 0.000 0.194 12 E C -0.574 176.156 176.600 0.218 0.000 1.062 12 E CA 0.288 56.739 56.400 0.087 0.000 0.867 12 E CB -0.193 29.590 29.700 0.137 0.000 0.888 12 E HN 0.286 nan 8.360 nan 0.000 0.510 13 H N -0.313 118.921 119.070 0.273 0.000 2.819 13 H HA -0.151 4.406 4.556 0.000 0.000 0.323 13 H C -0.411 175.040 175.328 0.205 0.000 1.243 13 H CA 0.868 57.122 56.048 0.344 0.000 1.163 13 H CB -1.831 28.184 29.762 0.423 0.000 1.493 13 H HN 0.322 nan 8.280 nan 0.000 0.434 14 E N 0.346 120.645 120.200 0.165 0.000 2.299 14 E HA 0.481 4.831 4.350 0.000 0.000 0.265 14 E C 0.328 176.951 176.600 0.039 0.000 0.911 14 E CA -0.959 55.458 56.400 0.028 0.000 0.789 14 E CB 2.012 31.673 29.700 -0.065 0.000 1.246 14 E HN 0.357 nan 8.360 nan 0.000 0.427 15 W N 2.156 123.413 121.300 -0.071 0.000 2.719 15 W HA 0.675 5.335 4.660 0.000 0.000 0.352 15 W C -1.671 174.710 176.519 -0.230 0.000 1.085 15 W CA -1.013 56.164 57.345 -0.281 0.000 1.187 15 W CB 0.635 29.963 29.460 -0.219 0.000 1.417 15 W HN 0.198 nan 8.180 nan 0.000 0.557 16 L N 3.081 124.342 121.223 0.063 0.000 2.406 16 L HA 0.468 4.808 4.340 0.000 0.000 0.272 16 L C -0.334 176.701 176.870 0.274 0.000 0.980 16 L CA -0.788 54.099 54.840 0.080 0.000 0.831 16 L CB 2.000 43.989 42.059 -0.116 0.000 1.253 16 L HN 0.665 nan 8.230 nan 0.000 0.406 17 R N 2.780 123.502 120.500 0.371 0.000 2.265 17 R HA 0.278 4.618 4.340 0.000 0.000 0.328 17 R C -0.201 176.169 176.300 0.118 0.000 0.969 17 R CA -0.628 55.605 56.100 0.222 0.000 0.832 17 R CB 1.369 31.785 30.300 0.193 0.000 1.139 17 R HN 0.544 nan 8.270 nan 0.000 0.457 18 K N 3.492 123.906 120.400 0.022 0.000 2.412 18 K HA -0.002 4.318 4.320 0.000 0.000 0.284 18 K C -0.382 176.057 176.600 -0.268 0.000 1.046 18 K CA 0.053 56.098 56.287 -0.405 0.000 0.999 18 K CB 0.630 32.972 32.500 -0.263 0.000 0.941 18 K HN 0.504 nan 8.250 nan 0.000 0.474 19 E N 2.200 122.209 120.200 -0.320 0.000 2.292 19 E HA 0.115 4.465 4.350 0.000 0.000 0.258 19 E C 0.910 177.401 176.600 -0.183 0.000 1.115 19 E CA 0.016 56.291 56.400 -0.207 0.000 0.929 19 E CB 0.955 30.537 29.700 -0.195 0.000 1.161 19 E HN 0.729 nan 8.360 nan 0.000 0.453 20 A N 1.109 123.849 122.820 -0.133 0.000 1.883 20 A HA -0.207 4.113 4.320 0.000 0.000 0.217 20 A C 1.077 178.598 177.584 -0.105 0.000 1.186 20 A CA 2.148 54.122 52.037 -0.105 0.000 0.624 20 A CB -0.732 18.220 19.000 -0.080 0.000 0.822 20 A HN 0.605 nan 8.150 nan 0.000 0.444 21 D N -1.800 118.535 120.400 -0.108 0.000 2.395 21 D HA 0.344 4.984 4.640 0.000 0.000 0.250 21 D C 1.094 177.328 176.300 -0.110 0.000 1.203 21 D CA 0.786 54.731 54.000 -0.092 0.000 0.872 21 D CB -0.750 40.005 40.800 -0.076 0.000 0.941 21 D HN 0.668 nan 8.370 nan 0.000 0.504 22 G N 0.021 108.729 108.800 -0.153 0.000 2.353 22 G HA2 -0.365 3.595 3.960 0.000 0.000 0.258 22 G HA3 -0.365 3.595 3.960 0.000 0.000 0.258 22 G C 0.755 175.478 174.900 -0.295 0.000 1.013 22 G CA 0.891 45.876 45.100 -0.191 0.000 0.622 22 G HN 0.823 nan 8.290 nan 0.000 0.535 23 T N -1.725 112.688 114.554 -0.236 0.000 2.766 23 T HA 0.530 4.880 4.350 0.000 0.000 0.295 23 T C -0.103 174.359 174.700 -0.397 0.000 1.024 23 T CA -0.004 61.977 62.100 -0.198 0.000 1.018 23 T CB 1.312 70.132 68.868 -0.081 0.000 1.002 23 T HN 0.409 nan 8.240 nan 0.000 0.532 24 Y N -0.312 119.957 120.300 -0.052 0.000 2.341 24 Y HA 0.407 4.957 4.550 0.000 0.000 0.338 24 Y C 0.730 176.548 175.900 -0.136 0.000 0.965 24 Y CA -0.842 57.212 58.100 -0.077 0.000 1.108 24 Y CB 1.860 40.279 38.460 -0.069 0.000 1.180 24 Y HN 0.719 nan 8.280 nan 0.000 0.458 25 T N 4.037 118.579 114.554 -0.019 0.000 2.832 25 T HA 0.490 4.840 4.350 0.000 0.000 0.296 25 T C -0.342 174.168 174.700 -0.317 0.000 0.968 25 T CA -0.438 61.576 62.100 -0.145 0.000 1.107 25 T CB 0.470 69.270 68.868 -0.112 0.000 0.916 25 T HN 0.294 nan 8.240 nan 0.000 0.517 26 V N 2.315 121.836 119.914 -0.655 0.000 2.680 26 V HA 0.923 5.043 4.120 0.000 0.000 0.309 26 V C 0.574 175.922 176.094 -1.243 0.000 1.052 26 V CA -0.479 61.159 62.300 -1.103 0.000 0.908 26 V CB 1.865 32.858 31.823 -1.383 0.000 1.001 26 V HN 1.091 nan 8.190 nan 0.000 0.431 27 G N 2.857 110.675 108.800 -1.637 0.000 2.731 27 G HA2 0.714 4.674 3.960 0.000 0.000 0.309 27 G HA3 0.714 4.674 3.960 0.000 0.000 0.309 27 G C -1.158 173.336 174.900 -0.676 0.000 1.273 27 G CA -0.507 44.029 45.100 -0.940 0.000 0.798 27 G HN 0.916 nan 8.290 nan 0.000 0.509 28 I N -1.068 119.390 120.570 -0.187 0.000 2.822 28 I HA 0.777 4.947 4.170 0.000 0.000 0.312 28 I C 0.565 176.847 176.117 0.273 0.000 1.011 28 I CA -0.736 60.588 61.300 0.040 0.000 1.105 28 I CB 2.099 40.133 38.000 0.056 0.000 1.291 28 I HN 0.636 nan 8.210 nan 0.000 0.474 29 T N -0.387 114.377 114.554 0.351 0.000 2.816 29 T HA 0.159 4.509 4.350 0.000 0.000 0.282 29 T C 0.883 175.670 174.700 0.145 0.000 0.993 29 T CA 0.071 62.407 62.100 0.393 0.000 0.994 29 T CB 1.543 70.768 68.868 0.595 0.000 1.025 29 T HN 0.862 nan 8.240 nan 0.000 0.529 30 E N 0.362 120.605 120.200 0.071 0.000 2.070 30 E HA -0.315 4.035 4.350 0.000 0.000 0.197 30 E C 1.839 178.531 176.600 0.153 0.000 1.004 30 E CA 2.240 58.683 56.400 0.072 0.000 0.805 30 E CB -0.831 28.978 29.700 0.182 0.000 0.744 30 E HN 0.920 nan 8.360 nan 0.000 0.451 31 H N -0.245 118.937 119.070 0.187 0.000 2.289 31 H HA -0.096 4.460 4.556 0.000 0.000 0.296 31 H C 1.859 177.216 175.328 0.049 0.000 1.091 31 H CA 2.846 58.967 56.048 0.122 0.000 1.274 31 H CB -0.636 29.233 29.762 0.180 0.000 1.364 31 H HN 0.279 nan 8.280 nan 0.000 0.490 32 A N 0.167 123.013 122.820 0.042 0.000 1.930 32 A HA -0.213 4.107 4.320 0.000 0.000 0.217 32 A C 2.333 179.864 177.584 -0.088 0.000 1.175 32 A CA 1.776 53.772 52.037 -0.068 0.000 0.627 32 A CB -0.592 18.492 19.000 0.140 0.000 0.815 32 A HN 0.747 nan 8.150 nan 0.000 0.443 33 Q N 0.281 120.060 119.800 -0.035 0.000 2.230 33 Q HA -0.111 4.229 4.340 0.000 0.000 0.202 33 Q C 1.554 177.516 176.000 -0.063 0.000 0.963 33 Q CA 1.918 57.698 55.803 -0.040 0.000 0.866 33 Q CB -0.481 28.242 28.738 -0.026 0.000 0.931 33 Q HN 0.662 nan 8.270 nan 0.000 0.452 34 E N 1.074 121.221 120.200 -0.088 0.000 2.047 34 E HA -0.111 4.240 4.350 0.000 0.000 0.191 34 E C 1.819 178.347 176.600 -0.120 0.000 0.987 34 E CA 1.290 57.637 56.400 -0.088 0.000 0.799 34 E CB -0.434 29.221 29.700 -0.076 0.000 0.752 34 E HN 0.477 nan 8.360 nan 0.000 0.449 35 L N 0.039 121.136 121.223 -0.209 0.000 2.046 35 L HA -0.130 4.211 4.340 0.000 0.000 0.208 35 L C 2.476 179.287 176.870 -0.098 0.000 1.077 35 L CA 0.569 55.300 54.840 -0.180 0.000 0.747 35 L CB -0.418 41.478 42.059 -0.271 0.000 0.896 35 L HN 0.311 nan 8.230 nan 0.000 0.432 36 L N -0.287 120.886 121.223 -0.084 0.000 2.046 36 L HA -0.008 4.333 4.340 0.000 0.000 0.208 36 L C 1.279 178.129 176.870 -0.033 0.000 1.077 36 L CA 1.776 56.589 54.840 -0.045 0.000 0.747 36 L CB -1.544 40.493 42.059 -0.036 0.000 0.896 36 L HN 0.481 nan 8.230 nan 0.000 0.432 37 G N -0.301 108.478 108.800 -0.036 0.000 2.760 37 G HA2 -0.213 3.747 3.960 0.000 0.000 0.246 37 G HA3 -0.213 3.747 3.960 0.000 0.000 0.246 37 G C -0.469 174.421 174.900 -0.016 0.000 1.359 37 G CA -0.310 44.777 45.100 -0.023 0.000 0.861 37 G HN 0.252 nan 8.290 nan 0.000 0.541 38 D N 1.003 121.398 120.400 -0.008 0.000 2.531 38 D HA 0.253 4.893 4.640 0.000 0.000 0.239 38 D C 1.109 177.410 176.300 0.001 0.000 1.144 38 D CA 0.553 54.551 54.000 -0.004 0.000 0.869 38 D CB 0.329 41.129 40.800 0.001 0.000 1.160 38 D HN 0.310 nan 8.370 nan 0.000 0.484 39 M N 2.463 122.062 119.600 -0.002 0.000 2.216 39 M HA 0.075 4.555 4.480 0.000 0.000 0.356 39 M C 1.119 177.432 176.300 0.021 0.000 1.205 39 M CA -0.371 54.929 55.300 0.001 0.000 1.122 39 M CB 1.633 34.221 32.600 -0.019 0.000 1.571 39 M HN 0.278 nan 8.290 nan 0.000 0.464 40 V N 0.845 120.790 119.914 0.052 0.000 3.562 40 V HA 0.438 4.558 4.120 0.000 0.000 0.270 40 V C -0.288 175.910 176.094 0.173 0.000 1.418 40 V CA 0.040 62.389 62.300 0.081 0.000 1.033 40 V CB 0.662 32.525 31.823 0.067 0.000 0.820 40 V HN 0.678 nan 8.190 nan 0.000 0.441 41 F N 0.216 120.148 119.950 -0.031 0.000 2.672 41 F HA 0.764 5.291 4.527 0.000 0.000 0.311 41 F C -1.776 174.000 175.800 -0.040 0.000 1.113 41 F CA -1.105 56.874 58.000 -0.035 0.000 0.996 41 F CB 1.941 40.922 39.000 -0.031 0.000 1.286 41 F HN -0.180 nan 8.300 nan 0.000 0.441 42 V N 4.430 123.894 119.914 -0.750 0.000 2.483 42 V HA 0.317 4.437 4.120 0.000 0.000 0.297 42 V C -1.022 174.367 176.094 -1.174 0.000 1.027 42 V CA -0.742 61.087 62.300 -0.785 0.000 0.855 42 V CB 1.611 33.205 31.823 -0.381 0.000 0.995 42 V HN 0.649 nan 8.190 nan 0.000 0.424 43 D N 4.812 124.606 120.400 -1.011 0.000 2.453 43 D HA 0.341 4.981 4.640 0.000 0.000 0.223 43 D C 0.144 176.255 176.300 -0.315 0.000 1.183 43 D CA 0.074 53.728 54.000 -0.578 0.000 0.933 43 D CB 0.598 41.216 40.800 -0.303 0.000 1.038 43 D HN 0.390 nan 8.370 nan 0.000 0.513 44 L N 3.878 124.956 121.223 -0.241 0.000 2.482 44 L HA 0.169 4.509 4.340 0.000 0.000 0.273 44 L C -1.571 175.208 176.870 -0.152 0.000 1.228 44 L CA -1.304 53.434 54.840 -0.170 0.000 0.827 44 L CB -0.092 41.892 42.059 -0.124 0.000 1.099 44 L HN 0.230 nan 8.230 nan 0.000 0.494 45 P HA 0.115 nan 4.420 nan 0.000 0.274 45 P C -0.970 176.254 177.300 -0.127 0.000 1.246 45 P CA -0.512 62.465 63.100 -0.205 0.000 0.795 45 P CB 0.466 31.938 31.700 -0.379 0.000 1.006 46 E N 0.229 120.365 120.200 -0.107 0.000 2.257 46 E HA 0.164 4.514 4.350 0.000 0.000 0.278 46 E C -0.302 176.272 176.600 -0.044 0.000 1.049 46 E CA -0.605 55.759 56.400 -0.060 0.000 0.876 46 E CB 0.614 30.285 29.700 -0.048 0.000 1.035 46 E HN 0.161 nan 8.360 nan 0.000 0.419 47 V N 3.270 123.178 119.914 -0.011 0.000 2.644 47 V HA 0.015 4.135 4.120 0.000 0.000 0.305 47 V C 1.467 177.563 176.094 0.004 0.000 1.053 47 V CA 1.795 64.103 62.300 0.013 0.000 1.186 47 V CB 0.485 32.329 31.823 0.036 0.000 0.895 47 V HN 1.128 nan 8.190 nan 0.000 0.490 48 G N 3.375 112.180 108.800 0.008 0.000 2.234 48 G HA2 -0.116 3.844 3.960 0.000 0.000 0.235 48 G HA3 -0.116 3.844 3.960 0.000 0.000 0.235 48 G C 0.477 175.373 174.900 -0.007 0.000 0.997 48 G CA 0.154 45.257 45.100 0.005 0.000 0.623 48 G HN 1.573 nan 8.290 nan 0.000 0.514 49 A N 0.421 123.227 122.820 -0.024 0.000 2.445 49 A HA 0.638 4.958 4.320 0.000 0.000 0.242 49 A C 0.655 178.220 177.584 -0.032 0.000 1.075 49 A CA 1.406 53.422 52.037 -0.035 0.000 0.777 49 A CB 0.318 19.282 19.000 -0.060 0.000 1.013 49 A HN 0.804 nan 8.150 nan 0.000 0.493 50 T N 1.121 115.660 114.554 -0.025 0.000 2.867 50 T HA 0.573 4.923 4.350 0.000 0.000 0.282 50 T C -0.029 174.655 174.700 -0.027 0.000 1.000 50 T CA -0.052 62.039 62.100 -0.016 0.000 1.042 50 T CB 1.123 69.987 68.868 -0.005 0.000 0.973 50 T HN 1.356 nan 8.240 nan 0.000 0.465 51 V N -0.347 119.555 119.914 -0.021 0.000 3.078 51 V HA 0.876 4.996 4.120 0.000 0.000 0.311 51 V C -0.553 175.540 176.094 -0.002 0.000 1.138 51 V CA -1.028 61.257 62.300 -0.026 0.000 1.007 51 V CB 2.181 33.970 31.823 -0.056 0.000 1.045 51 V HN 0.816 nan 8.190 nan 0.000 0.432 52 S N 1.534 117.237 115.700 0.004 0.000 2.549 52 S HA 0.824 5.294 4.470 0.000 0.000 0.297 52 S C 0.402 175.018 174.600 0.026 0.000 1.115 52 S CA -0.096 58.112 58.200 0.014 0.000 1.059 52 S CB 1.524 64.731 63.200 0.013 0.000 1.046 52 S HN 1.772 nan 8.310 nan 0.000 0.506 53 A N 1.286 124.122 122.820 0.027 0.000 2.598 53 A HA 0.426 4.746 4.320 0.000 0.000 0.239 53 A C 1.562 179.171 177.584 0.042 0.000 1.032 53 A CA 0.631 52.689 52.037 0.035 0.000 0.760 53 A CB -1.180 17.831 19.000 0.017 0.000 0.946 53 A HN 2.046 nan 8.150 nan 0.000 0.512 54 G N 2.001 110.845 108.800 0.074 0.000 2.217 54 G HA2 -0.205 3.755 3.960 0.000 0.000 0.246 54 G HA3 -0.205 3.755 3.960 0.000 0.000 0.246 54 G C -0.021 174.984 174.900 0.176 0.000 0.990 54 G CA 0.358 45.506 45.100 0.080 0.000 0.627 54 G HN 0.901 nan 8.290 nan 0.000 0.522 55 D N 1.330 121.811 120.400 0.135 0.000 2.443 55 D HA 0.363 5.003 4.640 0.000 0.000 0.239 55 D C 0.204 176.590 176.300 0.144 0.000 1.136 55 D CA 0.001 54.070 54.000 0.115 0.000 0.879 55 D CB 0.713 41.529 40.800 0.027 0.000 1.195 55 D HN 0.144 nan 8.370 nan 0.000 0.443 56 D N 1.428 121.881 120.400 0.088 0.000 2.383 56 D HA -0.001 4.639 4.640 0.000 0.000 0.245 56 D C 0.717 176.912 176.300 -0.174 0.000 1.263 56 D CA -0.270 53.649 54.000 -0.135 0.000 0.936 56 D CB -0.001 40.766 40.800 -0.055 0.000 1.053 56 D HN 0.424 nan 8.370 nan 0.000 0.507 57 C N 2.545 121.702 119.300 -0.238 0.000 3.228 57 C HA 0.839 5.299 4.460 0.000 0.000 0.290 57 C C 0.659 175.495 174.990 -0.256 0.000 1.301 57 C CA 0.072 58.949 59.018 -0.235 0.000 1.703 57 C CB -0.804 26.765 27.740 -0.285 0.000 2.141 57 C HN 0.554 nan 8.230 nan 0.000 0.656 58 A N -0.057 122.611 122.820 -0.254 0.000 2.586 58 A HA 0.725 5.045 4.320 0.000 0.000 0.290 58 A C -1.732 175.719 177.584 -0.222 0.000 1.086 58 A CA -0.240 51.662 52.037 -0.226 0.000 0.665 58 A CB 0.697 19.570 19.000 -0.211 0.000 1.279 58 A HN 0.537 nan 8.150 nan 0.000 0.423 59 V N 0.414 120.195 119.914 -0.221 0.000 2.577 59 V HA 0.701 4.821 4.120 0.000 0.000 0.303 59 V C 0.227 176.186 176.094 -0.226 0.000 1.042 59 V CA -0.132 62.049 62.300 -0.198 0.000 0.872 59 V CB 1.471 33.208 31.823 -0.143 0.000 0.998 59 V HN 1.632 nan 8.190 nan 0.000 0.423 60 A N 4.136 126.864 122.820 -0.154 0.000 2.260 60 A HA 0.699 5.019 4.320 0.000 0.000 0.314 60 A C -0.051 177.489 177.584 -0.074 0.000 1.257 60 A CA -0.505 51.451 52.037 -0.134 0.000 0.871 60 A CB 0.338 19.285 19.000 -0.089 0.000 1.166 60 A HN 0.801 nan 8.150 nan 0.000 0.522 61 E N 2.163 122.332 120.200 -0.050 0.000 2.134 61 E HA 0.380 4.730 4.350 0.000 0.000 0.278 61 E C 0.008 176.634 176.600 0.043 0.000 0.959 61 E CA -0.270 56.157 56.400 0.045 0.000 0.783 61 E CB 1.572 31.382 29.700 0.183 0.000 1.095 61 E HN 0.738 nan 8.360 nan 0.000 0.399 62 S N 1.367 117.084 115.700 0.028 0.000 2.758 62 S HA 0.455 4.925 4.470 0.000 0.000 0.292 62 S C 0.668 175.286 174.600 0.030 0.000 1.131 62 S CA -0.862 57.352 58.200 0.023 0.000 0.997 62 S CB 0.887 64.091 63.200 0.006 0.000 1.111 62 S HN 0.222 nan 8.310 nan 0.000 0.552 66 A N 0.676 123.511 122.820 0.025 0.000 2.309 66 A HA 0.825 5.145 4.320 0.000 0.000 0.298 66 A C 0.376 177.964 177.584 0.005 0.000 1.165 66 A CA 0.342 52.391 52.037 0.020 0.000 0.821 66 A CB 0.205 19.223 19.000 0.029 0.000 1.102 66 A HN 2.369 nan 8.150 nan 0.000 0.500 67 S N 1.835 117.526 115.700 -0.015 0.000 2.541 67 S HA 0.554 5.024 4.470 0.000 0.000 0.280 67 S C -1.325 173.234 174.600 -0.067 0.000 1.112 67 S CA -0.872 57.321 58.200 -0.013 0.000 0.925 67 S CB 1.557 64.766 63.200 0.014 0.000 1.067 67 S HN 0.546 nan 8.310 nan 0.000 0.479 68 D N 1.922 122.264 120.400 -0.096 0.000 2.304 68 D HA 0.410 5.051 4.640 0.000 0.000 0.250 68 D C -0.207 175.844 176.300 -0.414 0.000 1.107 68 D CA -0.008 53.808 54.000 -0.306 0.000 0.885 68 D CB 0.927 41.484 40.800 -0.406 0.000 1.192 68 D HN 0.595 nan 8.370 nan 0.000 0.436 69 I N 2.859 123.173 120.570 -0.427 0.000 2.321 69 I HA 0.187 4.357 4.170 0.000 0.000 0.291 69 I C -0.450 175.410 176.117 -0.430 0.000 0.998 69 I CA -0.788 60.350 61.300 -0.270 0.000 1.227 69 I CB 0.601 38.543 38.000 -0.097 0.000 1.368 69 I HN 0.159 nan 8.210 nan 0.000 0.466 70 Y N 3.933 124.257 120.300 0.040 0.000 2.334 70 Y HA 0.539 5.089 4.550 0.000 0.000 0.328 70 Y C 0.749 176.687 175.900 0.063 0.000 1.130 70 Y CA -0.938 57.179 58.100 0.029 0.000 1.163 70 Y CB 1.254 39.732 38.460 0.030 0.000 1.207 70 Y HN 0.603 nan 8.280 nan 0.000 0.471 71 A N 5.125 128.042 122.820 0.162 0.000 2.515 71 A HA 0.149 4.470 4.320 0.000 0.000 0.263 71 A C -1.665 176.009 177.584 0.151 0.000 1.096 71 A CA -1.003 51.128 52.037 0.157 0.000 0.769 71 A CB -0.229 18.808 19.000 0.061 0.000 1.040 71 A HN 0.628 nan 8.150 nan 0.000 0.505 72 P HA 0.034 nan 4.420 nan 0.000 0.231 72 P C 0.255 177.561 177.300 0.010 0.000 1.168 72 P CA 1.246 64.379 63.100 0.056 0.000 0.779 72 P CB -0.267 31.436 31.700 0.004 0.000 0.844 73 V N -4.943 114.985 119.914 0.023 0.000 3.181 73 V HA 0.655 4.775 4.120 0.000 0.000 0.308 73 V C -0.374 175.738 176.094 0.030 0.000 1.214 73 V CA -1.108 61.189 62.300 -0.004 0.000 1.053 73 V CB 1.503 33.288 31.823 -0.064 0.000 1.069 73 V HN -0.219 nan 8.190 nan 0.000 0.441 74 S N 0.218 115.929 115.700 0.018 0.000 2.610 74 S HA 0.952 5.422 4.470 0.000 0.000 0.273 74 S C 0.399 175.022 174.600 0.038 0.000 1.274 74 S CA 0.411 58.627 58.200 0.026 0.000 1.023 74 S CB 1.016 64.226 63.200 0.017 0.000 0.962 74 S HN 1.963 nan 8.310 nan 0.000 0.523 75 G N 0.931 109.755 108.800 0.039 0.000 2.373 75 G HA2 0.221 4.181 3.960 0.000 0.000 0.250 75 G HA3 0.221 4.181 3.960 0.000 0.000 0.250 75 G C -1.851 173.074 174.900 0.042 0.000 1.304 75 G CA -0.789 44.340 45.100 0.049 0.000 0.948 75 G HN 0.664 nan 8.290 nan 0.000 0.474 76 E N 0.093 120.326 120.200 0.055 0.000 2.187 76 E HA 0.508 4.858 4.350 0.000 0.000 0.268 76 E C -0.306 176.336 176.600 0.070 0.000 0.896 76 E CA -0.902 55.524 56.400 0.043 0.000 0.766 76 E CB 1.080 30.802 29.700 0.036 0.000 1.142 76 E HN 0.336 nan 8.360 nan 0.000 0.408 77 I N 6.500 127.098 120.570 0.046 0.000 2.406 77 I HA -0.024 4.146 4.170 0.000 0.000 0.293 77 I C 1.317 177.482 176.117 0.081 0.000 1.101 77 I CA 0.247 61.593 61.300 0.076 0.000 1.334 77 I CB 0.331 38.314 38.000 -0.028 0.000 1.421 77 I HN 0.491 nan 8.210 nan 0.000 0.513 78 V N 3.449 123.430 119.914 0.111 0.000 3.590 78 V HA 0.601 4.721 4.120 0.000 0.000 0.265 78 V C 0.693 176.849 176.094 0.103 0.000 1.239 78 V CA 0.418 62.767 62.300 0.082 0.000 1.117 78 V CB 0.075 31.933 31.823 0.058 0.000 0.818 78 V HN 0.738 nan 8.190 nan 0.000 0.451 79 A N 0.242 123.161 122.820 0.165 0.000 2.577 79 A HA 0.771 5.091 4.320 0.000 0.000 0.297 79 A C -0.852 176.935 177.584 0.338 0.000 1.060 79 A CA 0.062 52.232 52.037 0.222 0.000 0.697 79 A CB 1.756 20.887 19.000 0.218 0.000 1.281 79 A HN 1.356 nan 8.150 nan 0.000 0.402 80 V N -0.539 119.538 119.914 0.273 0.000 3.046 80 V HA 0.786 4.906 4.120 0.000 0.000 0.316 80 V C -0.277 175.812 176.094 -0.007 0.000 1.104 80 V CA -1.069 61.341 62.300 0.184 0.000 1.006 80 V CB 2.099 33.960 31.823 0.062 0.000 1.058 80 V HN 0.853 nan 8.190 nan 0.000 0.440 81 N N 1.557 119.971 118.700 -0.477 0.000 2.558 81 N HA 0.257 4.997 4.740 0.000 0.000 0.233 81 N C 0.382 175.677 175.510 -0.357 0.000 1.038 81 N CA -0.103 52.449 53.050 -0.830 0.000 0.934 81 N CB 0.715 38.249 38.487 -1.589 0.000 1.175 81 N HN 0.746 nan 8.380 nan 0.000 0.512 82 D N 2.084 122.391 120.400 -0.155 0.000 2.263 82 D HA -0.089 4.551 4.640 0.000 0.000 0.208 82 D C 1.370 177.619 176.300 -0.084 0.000 0.971 82 D CA 0.723 54.674 54.000 -0.081 0.000 0.867 82 D CB 0.067 40.859 40.800 -0.013 0.000 0.929 82 D HN 0.645 nan 8.370 nan 0.000 0.492 83 A N 0.052 122.807 122.820 -0.108 0.000 2.216 83 A HA -0.033 4.287 4.320 0.000 0.000 0.214 83 A C 2.011 179.536 177.584 -0.098 0.000 1.160 83 A CA 0.458 52.449 52.037 -0.077 0.000 0.725 83 A CB -0.506 18.462 19.000 -0.054 0.000 0.784 83 A HN 0.250 nan 8.150 nan 0.000 0.472 84 L N -1.483 119.651 121.223 -0.148 0.000 2.509 84 L HA 0.021 4.361 4.340 0.000 0.000 0.222 84 L C 2.442 179.273 176.870 -0.066 0.000 1.123 84 L CA 0.508 55.271 54.840 -0.128 0.000 0.856 84 L CB -0.242 41.702 42.059 -0.192 0.000 0.985 84 L HN 0.270 nan 8.230 nan 0.000 0.456 85 S N 0.103 115.776 115.700 -0.044 0.000 2.399 85 S HA -0.160 4.310 4.470 0.000 0.000 0.231 85 S C 1.207 175.829 174.600 0.037 0.000 1.022 85 S CA 1.573 59.784 58.200 0.018 0.000 0.983 85 S CB 0.011 63.223 63.200 0.021 0.000 0.803 85 S HN 0.456 nan 8.310 nan 0.000 0.480 86 D N -0.790 119.616 120.400 0.010 0.000 2.473 86 D HA 0.234 4.874 4.640 0.000 0.000 0.242 86 D C -0.052 176.252 176.300 0.007 0.000 1.106 86 D CA 0.266 54.274 54.000 0.013 0.000 0.854 86 D CB 0.592 41.396 40.800 0.008 0.000 1.192 86 D HN 0.073 nan 8.370 nan 0.000 0.503 87 S N 1.822 117.517 115.700 -0.008 0.000 2.143 87 S HA 0.188 4.658 4.470 0.000 0.000 0.188 87 S C -1.983 172.601 174.600 -0.026 0.000 1.431 87 S CA -0.884 57.309 58.200 -0.012 0.000 1.253 87 S CB 1.518 64.709 63.200 -0.014 0.000 1.137 87 S HN 0.110 nan 8.310 nan 0.000 0.457 88 P HA -0.160 nan 4.420 nan 0.000 0.222 88 P C 1.461 178.744 177.300 -0.028 0.000 1.147 88 P CA 0.920 64.001 63.100 -0.032 0.000 0.790 88 P CB 0.135 31.832 31.700 -0.004 0.000 0.780 89 E N 0.955 121.147 120.200 -0.012 0.000 2.331 89 E HA -0.163 4.187 4.350 0.000 0.000 0.199 89 E C 1.911 178.504 176.600 -0.011 0.000 1.008 89 E CA 0.794 57.188 56.400 -0.009 0.000 0.843 89 E CB -1.324 28.375 29.700 -0.001 0.000 0.761 89 E HN 0.313 nan 8.360 nan 0.000 0.507 90 L N 0.855 122.068 121.223 -0.018 0.000 2.191 90 L HA -0.150 4.190 4.340 0.000 0.000 0.212 90 L C 2.606 179.471 176.870 -0.007 0.000 1.103 90 L CA 0.691 55.526 54.840 -0.010 0.000 0.769 90 L CB -0.352 41.695 42.059 -0.020 0.000 0.908 90 L HN 0.006 nan 8.230 nan 0.000 0.438 91 V N 0.313 120.213 119.914 -0.024 0.000 2.392 91 V HA -0.296 3.824 4.120 0.000 0.000 0.249 91 V C 1.893 177.978 176.094 -0.017 0.000 1.059 91 V CA 2.317 64.606 62.300 -0.019 0.000 1.051 91 V CB -0.768 31.031 31.823 -0.039 0.000 0.658 91 V HN 0.566 nan 8.190 nan 0.000 0.455 92 N N 0.509 119.199 118.700 -0.016 0.000 2.173 92 N HA -0.116 4.624 4.740 0.000 0.000 0.184 92 N C 1.972 177.477 175.510 -0.009 0.000 1.025 92 N CA 1.367 54.408 53.050 -0.015 0.000 0.852 92 N CB -0.271 38.210 38.487 -0.011 0.000 0.998 92 N HN 0.556 nan 8.380 nan 0.000 0.427 93 S N 0.019 115.719 115.700 -0.000 0.000 2.414 93 S HA 0.058 4.528 4.470 0.000 0.000 0.227 93 S C 0.614 175.224 174.600 0.016 0.000 1.022 93 S CA 0.598 58.804 58.200 0.009 0.000 0.958 93 S CB 0.076 63.284 63.200 0.013 0.000 0.797 93 S HN 0.218 nan 8.310 nan 0.000 0.493 94 E N 1.413 121.623 120.200 0.018 0.000 3.909 94 E HA 0.197 4.547 4.350 0.000 0.000 0.236 94 E C -2.363 174.255 176.600 0.030 0.000 1.222 94 E CA -1.569 54.854 56.400 0.037 0.000 1.205 94 E CB 1.514 31.255 29.700 0.069 0.000 1.249 94 E HN 0.334 nan 8.360 nan 0.000 0.411 95 P HA -0.174 nan 4.420 nan 0.000 0.219 95 P C 0.497 177.794 177.300 -0.005 0.000 1.146 95 P CA 1.293 64.340 63.100 -0.089 0.000 0.808 95 P CB 0.076 31.578 31.700 -0.331 0.000 0.779 96 Y N -1.569 118.750 120.300 0.031 0.000 2.458 96 Y HA 0.477 5.027 4.550 0.000 0.000 0.256 96 Y C 1.950 177.729 175.900 -0.201 0.000 1.159 96 Y CA -0.129 57.732 58.100 -0.398 0.000 1.261 96 Y CB -0.184 37.931 38.460 -0.577 0.000 1.119 96 Y HN 0.011 nan 8.280 nan 0.000 0.524 97 A N -0.466 122.458 122.820 0.173 0.000 2.522 97 A HA 0.548 4.868 4.320 0.000 0.000 0.204 97 A C 2.146 179.932 177.584 0.337 0.000 1.826 97 A CA 0.348 52.501 52.037 0.192 0.000 1.652 97 A CB -0.916 18.153 19.000 0.116 0.000 1.452 97 A HN 0.130 nan 8.150 nan 0.000 0.477 98 G N -0.286 108.655 108.800 0.235 0.000 2.501 98 G HA2 0.113 4.073 3.960 0.000 0.000 0.220 98 G HA3 0.113 4.073 3.960 0.000 0.000 0.220 98 G C 1.125 176.098 174.900 0.123 0.000 1.114 98 G CA 1.395 46.625 45.100 0.216 0.000 0.757 98 G HN 1.108 nan 8.290 nan 0.000 0.559 99 G N 0.448 109.338 108.800 0.149 0.000 2.985 99 G HA2 0.140 4.100 3.960 0.000 0.000 0.209 99 G HA3 0.140 4.100 3.960 0.000 0.000 0.209 99 G C 0.819 175.770 174.900 0.085 0.000 1.165 99 G CA -0.355 44.781 45.100 0.060 0.000 0.776 99 G HN 0.499 nan 8.290 nan 0.000 0.541 100 W N 0.108 121.525 121.300 0.196 0.000 2.253 100 W HA 0.246 4.906 4.660 0.000 0.000 0.348 100 W C -0.058 176.441 176.519 -0.032 0.000 1.267 100 W CA -0.587 56.824 57.345 0.111 0.000 1.298 100 W CB 0.387 29.956 29.460 0.182 0.000 1.181 100 W HN 0.014 nan 8.180 nan 0.000 0.585 101 I N 1.881 122.395 120.570 -0.093 0.000 3.136 101 I HA 0.171 4.341 4.170 0.000 0.000 0.262 101 I C 0.135 176.268 176.117 0.027 0.000 1.132 101 I CA 0.360 61.551 61.300 -0.182 0.000 1.450 101 I CB 0.012 37.982 38.000 -0.049 0.000 1.315 101 I HN 0.378 nan 8.210 nan 0.000 0.460 102 F N -0.392 119.660 119.950 0.169 0.000 2.685 102 F HA 0.695 5.222 4.527 0.000 0.000 0.315 102 F C -1.117 174.863 175.800 0.300 0.000 1.126 102 F CA -1.284 56.879 58.000 0.271 0.000 0.950 102 F CB 1.125 40.166 39.000 0.067 0.000 1.360 102 F HN -0.378 nan 8.300 nan 0.000 0.469 103 K N 1.929 122.582 120.400 0.422 0.000 2.259 103 K HA 0.729 5.049 4.320 0.000 0.000 0.252 103 K C -1.655 175.095 176.600 0.250 0.000 0.936 103 K CA -0.775 55.606 56.287 0.157 0.000 0.810 103 K CB 2.552 35.069 32.500 0.027 0.000 1.143 103 K HN 0.784 nan 8.250 nan 0.000 0.427 104 I N 1.680 122.356 120.570 0.176 0.000 2.582 104 I HA 0.289 4.459 4.170 0.000 0.000 0.292 104 I C -1.298 174.922 176.117 0.171 0.000 1.066 104 I CA -0.780 60.654 61.300 0.224 0.000 1.053 104 I CB 1.539 39.729 38.000 0.317 0.000 1.241 104 I HN 0.454 nan 8.210 nan 0.000 0.421 105 K N 6.824 127.305 120.400 0.134 0.000 2.292 105 K HA 0.574 4.894 4.320 0.000 0.000 0.270 105 K C -0.536 176.138 176.600 0.123 0.000 1.062 105 K CA -0.400 55.955 56.287 0.113 0.000 0.916 105 K CB 1.182 33.720 32.500 0.063 0.000 1.166 105 K HN 0.700 nan 8.250 nan 0.000 0.458 106 A N 2.411 125.336 122.820 0.174 0.000 2.425 106 A HA 0.126 4.446 4.320 0.000 0.000 0.249 106 A C 0.898 178.534 177.584 0.087 0.000 1.084 106 A CA 0.018 52.132 52.037 0.129 0.000 0.781 106 A CB 0.428 19.515 19.000 0.144 0.000 1.019 106 A HN 0.860 nan 8.150 nan 0.000 0.490 107 S N 0.177 115.910 115.700 0.055 0.000 2.523 107 S HA 0.188 4.658 4.470 0.000 0.000 0.217 107 S C -0.088 174.531 174.600 0.031 0.000 0.996 107 S CA 0.504 58.728 58.200 0.040 0.000 0.921 107 S CB -0.136 63.083 63.200 0.031 0.000 0.829 107 S HN 0.745 nan 8.310 nan 0.000 0.495 108 D N 0.610 121.026 120.400 0.026 0.000 2.505 108 D HA 0.328 4.968 4.640 0.000 0.000 0.250 108 D C 0.790 177.099 176.300 0.014 0.000 1.164 108 D CA -0.342 53.668 54.000 0.017 0.000 0.870 108 D CB 1.334 42.140 40.800 0.009 0.000 1.160 108 D HN -0.171 nan 8.370 nan 0.000 0.549 109 E N 1.508 121.720 120.200 0.020 0.000 2.110 109 E HA -0.144 4.206 4.350 0.000 0.000 0.193 109 E C 1.750 178.356 176.600 0.010 0.000 0.988 109 E CA 1.012 57.426 56.400 0.022 0.000 0.804 109 E CB 0.073 29.789 29.700 0.027 0.000 0.745 109 E HN 0.636 nan 8.360 nan 0.000 0.458 110 S N 0.722 116.426 115.700 0.006 0.000 2.368 110 S HA -0.168 4.302 4.470 0.000 0.000 0.225 110 S C 1.836 176.431 174.600 -0.008 0.000 1.030 110 S CA 1.090 59.291 58.200 0.001 0.000 0.999 110 S CB -0.405 62.796 63.200 0.002 0.000 0.844 110 S HN 0.259 nan 8.310 nan 0.000 0.459 111 E N 1.793 121.984 120.200 -0.015 0.000 2.048 111 E HA -0.153 4.197 4.350 0.000 0.000 0.202 111 E C 2.112 178.679 176.600 -0.054 0.000 1.021 111 E CA 1.645 58.027 56.400 -0.030 0.000 0.825 111 E CB -0.617 29.063 29.700 -0.033 0.000 0.756 111 E HN 0.466 nan 8.360 nan 0.000 0.454 112 L N 0.701 121.882 121.223 -0.069 0.000 2.089 112 L HA -0.267 4.073 4.340 0.000 0.000 0.213 112 L C 2.353 179.196 176.870 -0.045 0.000 1.079 112 L CA 1.411 56.192 54.840 -0.097 0.000 0.758 112 L CB -0.381 41.645 42.059 -0.054 0.000 0.891 112 L HN 0.171 nan 8.230 nan 0.000 0.433 113 E N -1.155 119.036 120.200 -0.015 0.000 2.216 113 E HA -0.142 4.208 4.350 0.000 0.000 0.192 113 E C 2.137 178.736 176.600 -0.000 0.000 0.988 113 E CA 0.805 57.205 56.400 0.001 0.000 0.834 113 E CB 0.135 29.840 29.700 0.007 0.000 0.772 113 E HN 0.179 nan 8.360 nan 0.000 0.479 114 S N -0.155 115.540 115.700 -0.009 0.000 2.603 114 S HA 0.100 4.570 4.470 0.000 0.000 0.220 114 S C 0.541 175.141 174.600 -0.001 0.000 0.967 114 S CA -0.182 58.016 58.200 -0.004 0.000 0.920 114 S CB 0.015 63.210 63.200 -0.008 0.000 0.773 114 S HN 0.064 nan 8.310 nan 0.000 0.529 115 L N 1.986 123.202 121.223 -0.011 0.000 2.417 115 L HA 0.349 4.689 4.340 0.000 0.000 0.268 115 L C 0.002 176.899 176.870 0.045 0.000 1.158 115 L CA -0.531 54.307 54.840 -0.003 0.000 0.819 115 L CB 0.776 42.801 42.059 -0.057 0.000 1.112 115 L HN 0.153 nan 8.230 nan 0.000 0.458 116 L N 2.214 123.495 121.223 0.097 0.000 2.380 116 L HA 0.107 4.447 4.340 0.000 0.000 0.273 116 L C 0.151 177.148 176.870 0.213 0.000 1.138 116 L CA -0.610 54.322 54.840 0.154 0.000 0.832 116 L CB 0.661 42.847 42.059 0.213 0.000 1.124 116 L HN 0.649 nan 8.230 nan 0.000 0.454 117 D N 2.298 122.800 120.400 0.170 0.000 2.398 117 D HA 0.165 4.805 4.640 0.000 0.000 0.247 117 D C 0.937 177.392 176.300 0.258 0.000 1.227 117 D CA -0.081 54.037 54.000 0.197 0.000 0.980 117 D CB 0.917 41.784 40.800 0.112 0.000 1.106 117 D HN 0.488 nan 8.370 nan 0.000 0.493 118 A N 0.225 123.198 122.820 0.255 0.000 1.892 118 A HA -0.204 4.117 4.320 0.000 0.000 0.218 118 A C 2.142 179.742 177.584 0.026 0.000 1.188 118 A CA 2.621 54.735 52.037 0.129 0.000 0.631 118 A CB -1.476 17.610 19.000 0.143 0.000 0.822 118 A HN 0.710 nan 8.150 nan 0.000 0.447 119 T N 0.360 114.938 114.554 0.041 0.000 2.720 119 T HA -0.054 4.296 4.350 0.000 0.000 0.268 119 T C 2.121 176.822 174.700 0.002 0.000 1.037 119 T CA 1.720 63.826 62.100 0.010 0.000 1.144 119 T CB -0.461 68.415 68.868 0.013 0.000 0.864 119 T HN 0.627 nan 8.240 nan 0.000 0.444 120 A N -0.055 122.786 122.820 0.034 0.000 2.066 120 A HA 0.031 4.351 4.320 0.000 0.000 0.218 120 A C 2.035 179.632 177.584 0.022 0.000 1.157 120 A CA 0.872 52.925 52.037 0.027 0.000 0.670 120 A CB -0.732 18.300 19.000 0.053 0.000 0.804 120 A HN 0.539 nan 8.150 nan 0.000 0.453 121 Y N 0.659 120.884 120.300 -0.125 0.000 2.153 121 Y HA -0.119 4.431 4.550 0.000 0.000 0.289 121 Y C 2.165 177.949 175.900 -0.193 0.000 1.127 121 Y CA 1.965 59.934 58.100 -0.220 0.000 1.131 121 Y CB -0.497 37.620 38.460 -0.572 0.000 0.995 121 Y HN 0.443 nan 8.280 nan 0.000 0.505 122 E N -0.265 119.802 120.200 -0.223 0.000 2.169 122 E HA -0.304 4.046 4.350 0.000 0.000 0.202 122 E C 2.151 178.619 176.600 -0.219 0.000 1.016 122 E CA 1.437 57.703 56.400 -0.222 0.000 0.817 122 E CB -0.311 29.324 29.700 -0.110 0.000 0.736 122 E HN 0.568 nan 8.360 nan 0.000 0.462 123 A N 0.222 122.942 122.820 -0.166 0.000 2.021 123 A HA -0.041 4.279 4.320 0.000 0.000 0.216 123 A C 2.008 179.499 177.584 -0.156 0.000 1.163 123 A CA 0.424 52.384 52.037 -0.128 0.000 0.676 123 A CB -0.210 18.746 19.000 -0.073 0.000 0.818 123 A HN 0.228 nan 8.150 nan 0.000 0.453 124 L N -0.010 121.085 121.223 -0.213 0.000 2.093 124 L HA -0.062 4.278 4.340 0.000 0.000 0.208 124 L C 2.147 178.857 176.870 -0.266 0.000 1.085 124 L CA 1.597 56.308 54.840 -0.214 0.000 0.755 124 L CB -0.431 41.493 42.059 -0.224 0.000 0.904 124 L HN 0.390 nan 8.230 nan 0.000 0.435 125 L N -0.825 120.143 121.223 -0.426 0.000 2.083 125 L HA -0.194 4.147 4.340 0.000 0.000 0.209 125 L C 2.246 178.981 176.870 -0.224 0.000 1.083 125 L CA 1.275 55.875 54.840 -0.401 0.000 0.752 125 L CB -0.665 41.096 42.059 -0.498 0.000 0.899 125 L HN 0.310 nan 8.230 nan 0.000 0.433 126 E N 0.026 120.120 120.200 -0.176 0.000 2.510 126 E HA -0.119 4.231 4.350 0.000 0.000 0.202 126 E C 0.036 176.589 176.600 -0.079 0.000 1.072 126 E CA 0.177 56.512 56.400 -0.108 0.000 0.883 126 E CB 0.005 29.651 29.700 -0.089 0.000 0.818 126 E HN 0.462 nan 8.360 nan 0.000 0.548 127 D N 0.000 120.350 120.400 -0.084 0.000 6.856 127 D HA 0.000 4.640 4.640 0.000 0.000 0.175 127 D CA 0.000 53.968 54.000 -0.053 0.000 0.868 127 D CB 0.000 40.772 40.800 -0.046 0.000 0.688 127 D HN 0.000 nan 8.370 nan 0.000 0.683