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 2aeq_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVKLVESGGG LVQPGGSLSL ScATSGFTFI DYYMSWFRQP PGKALEWLGL DATA SEQUENCE IRNKGNGYTM EYSASLKGRF TISRDNSQSI VYLHMNTLTA EDSATYYcAR DATA SEQUENCE VDYGTNYDYW GQGTTL 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.520 176.600 -0.133 0.000 1.382 1 E CA 0.000 56.359 56.400 -0.068 0.000 0.976 1 E CB 0.000 29.667 29.700 -0.054 0.000 0.812 2 V N 1.652 121.371 119.914 -0.325 0.000 2.540 2 V HA 0.136 4.256 4.120 0.000 0.000 0.297 2 V C 0.024 175.960 176.094 -0.264 0.000 1.024 2 V CA 0.963 62.998 62.300 -0.442 0.000 1.105 2 V CB 0.497 31.619 31.823 -1.168 0.000 0.938 2 V HN 0.436 nan 8.190 nan 0.000 0.482 3 K N 5.430 125.762 120.400 -0.113 0.000 2.578 3 K HA 0.621 4.941 4.320 0.000 0.000 0.250 3 K C -1.490 175.116 176.600 0.010 0.000 0.955 3 K CA -0.497 55.775 56.287 -0.024 0.000 0.825 3 K CB 1.160 33.657 32.500 -0.006 0.000 1.151 3 K HN 0.596 nan 8.250 nan 0.000 0.432 4 L N 4.096 125.348 121.223 0.048 0.000 2.341 4 L HA 0.672 5.012 4.340 0.000 0.000 0.278 4 L C -1.025 175.889 176.870 0.073 0.000 1.005 4 L CA -1.311 53.561 54.840 0.054 0.000 0.818 4 L CB 1.992 44.091 42.059 0.068 0.000 1.259 4 L HN 0.338 nan 8.230 nan 0.000 0.418 5 V N 4.043 123.989 119.914 0.053 0.000 2.559 5 V HA 0.274 4.394 4.120 0.000 0.000 0.289 5 V C -0.471 175.663 176.094 0.068 0.000 1.036 5 V CA -0.442 61.899 62.300 0.068 0.000 0.887 5 V CB 1.741 33.596 31.823 0.054 0.000 1.022 5 V HN 0.816 nan 8.190 nan 0.000 0.442 6 E N 4.259 124.519 120.200 0.099 0.000 2.354 6 E HA 0.530 4.880 4.350 0.000 0.000 0.269 6 E C -0.305 176.369 176.600 0.124 0.000 1.036 6 E CA -0.163 56.329 56.400 0.154 0.000 0.876 6 E CB 1.974 31.830 29.700 0.259 0.000 1.009 6 E HN 0.495 nan 8.360 nan 0.000 0.416 7 S N 0.774 116.547 115.700 0.122 0.000 2.810 7 S HA 0.757 5.227 4.470 0.000 0.000 0.315 7 S C -0.042 174.593 174.600 0.059 0.000 1.138 7 S CA 0.372 58.618 58.200 0.077 0.000 0.889 7 S CB 1.021 64.258 63.200 0.061 0.000 1.236 7 S HN 1.119 nan 8.310 nan 0.000 0.548 8 G N 0.005 108.824 108.800 0.033 0.000 2.796 8 G HA2 0.372 4.332 3.960 0.000 0.000 0.226 8 G HA3 0.372 4.332 3.960 0.000 0.000 0.226 8 G C 0.591 175.479 174.900 -0.021 0.000 1.381 8 G CA -0.073 45.029 45.100 0.004 0.000 0.867 8 G HN 2.328 nan 8.290 nan 0.000 0.552 9 G N -1.868 106.899 108.800 -0.055 0.000 3.137 9 G HA2 0.554 4.514 3.960 0.000 0.000 0.686 9 G HA3 0.554 4.514 3.960 0.000 0.000 0.686 9 G C 1.215 176.098 174.900 -0.029 0.000 0.988 9 G CA 0.636 45.693 45.100 -0.073 0.000 0.789 9 G HN 2.890 nan 8.290 nan 0.000 0.544 10 G N 0.962 109.746 108.800 -0.027 0.000 3.249 10 G HA2 0.484 4.444 3.960 0.000 0.000 0.124 10 G HA3 0.484 4.444 3.960 0.000 0.000 0.124 10 G C -0.673 174.224 174.900 -0.005 0.000 1.128 10 G CA -0.004 45.092 45.100 -0.006 0.000 1.461 10 G HN 1.197 nan 8.290 nan 0.000 0.683 11 L N 2.058 123.275 121.223 -0.010 0.000 2.272 11 L HA 0.809 5.149 4.340 0.000 0.000 0.289 11 L C -0.517 176.343 176.870 -0.018 0.000 1.032 11 L CA -0.421 54.414 54.840 -0.008 0.000 0.810 11 L CB 0.737 42.794 42.059 -0.004 0.000 1.205 11 L HN 0.194 nan 8.230 nan 0.000 0.422 12 V N 3.517 123.422 119.914 -0.015 0.000 3.012 12 V HA 0.366 4.486 4.120 0.000 0.000 0.307 12 V C -0.280 175.807 176.094 -0.011 0.000 1.166 12 V CA -0.931 61.355 62.300 -0.022 0.000 0.974 12 V CB 2.726 34.525 31.823 -0.040 0.000 1.040 12 V HN 0.661 nan 8.190 nan 0.000 0.428 13 Q N 2.880 122.672 119.800 -0.013 0.000 2.259 13 Q HA 0.329 4.669 4.340 0.000 0.000 0.246 13 Q C -2.418 173.581 176.000 -0.003 0.000 0.920 13 Q CA -1.818 53.982 55.803 -0.006 0.000 0.895 13 Q CB 1.201 29.934 28.738 -0.008 0.000 1.220 13 Q HN 0.406 nan 8.270 nan 0.000 0.439 14 P HA -0.088 nan 4.420 nan 0.000 0.247 14 P C 0.303 177.606 177.300 0.004 0.000 1.147 14 P CA 1.177 64.283 63.100 0.009 0.000 0.964 14 P CB -0.311 31.396 31.700 0.011 0.000 0.944 15 G N 2.136 110.938 108.800 0.003 0.000 2.260 15 G HA2 -0.088 3.872 3.960 0.000 0.000 0.179 15 G HA3 -0.088 3.872 3.960 0.000 0.000 0.179 15 G C 0.465 175.355 174.900 -0.016 0.000 1.002 15 G CA -0.326 44.772 45.100 -0.003 0.000 0.677 15 G HN 0.772 nan 8.290 nan 0.000 0.486 16 G N 0.729 109.516 108.800 -0.022 0.000 2.444 16 G HA2 0.618 4.578 3.960 0.000 0.000 0.268 16 G HA3 0.618 4.578 3.960 0.000 0.000 0.268 16 G C 0.509 175.374 174.900 -0.058 0.000 1.203 16 G CA 0.865 45.943 45.100 -0.038 0.000 0.835 16 G HN 1.409 nan 8.290 nan 0.000 0.543 17 S N 0.902 116.560 115.700 -0.071 0.000 2.601 17 S HA 0.739 5.209 4.470 0.000 0.000 0.271 17 S C -0.316 174.213 174.600 -0.119 0.000 1.305 17 S CA -0.696 57.444 58.200 -0.100 0.000 1.022 17 S CB 1.494 64.638 63.200 -0.092 0.000 0.940 17 S HN 0.700 nan 8.310 nan 0.000 0.525 18 L N 1.347 122.470 121.223 -0.167 0.000 2.591 18 L HA 0.501 4.841 4.340 0.000 0.000 0.257 18 L C -1.415 175.319 176.870 -0.226 0.000 0.935 18 L CA -0.356 54.378 54.840 -0.177 0.000 0.873 18 L CB 2.274 44.215 42.059 -0.196 0.000 1.397 18 L HN 1.084 nan 8.230 nan 0.000 0.414 19 S N 3.396 119.001 115.700 -0.159 0.000 2.561 19 S HA 0.685 5.155 4.470 0.000 0.000 0.303 19 S C -0.624 173.885 174.600 -0.151 0.000 1.110 19 S CA -0.850 57.254 58.200 -0.159 0.000 1.034 19 S CB 1.819 65.087 63.200 0.113 0.000 1.010 19 S HN 0.518 nan 8.310 nan 0.000 0.482 20 L N 1.854 122.902 121.223 -0.292 0.000 2.488 20 L HA 0.649 4.989 4.340 0.000 0.000 0.249 20 L C 0.286 177.173 176.870 0.028 0.000 1.151 20 L CA -0.667 54.053 54.840 -0.201 0.000 0.806 20 L CB 1.020 42.814 42.059 -0.442 0.000 1.261 20 L HN 0.731 nan 8.230 nan 0.000 0.484 21 S N -0.347 115.437 115.700 0.141 0.000 2.668 21 S HA 0.238 4.708 4.470 0.000 0.000 0.277 21 S C -1.289 173.428 174.600 0.195 0.000 1.170 21 S CA -0.501 57.775 58.200 0.126 0.000 0.994 21 S CB 1.569 64.819 63.200 0.082 0.000 1.051 21 S HN 0.598 nan 8.310 nan 0.000 0.484 22 c N 4.328 123.018 118.600 0.151 0.000 2.281 22 c HA 0.852 5.422 4.570 0.000 0.000 0.325 22 c C 0.776 174.831 174.090 -0.058 0.000 1.282 22 c CA -0.290 56.058 56.329 0.031 0.000 1.640 22 c CB -1.142 41.281 42.510 -0.146 0.000 2.288 22 c HN 0.988 nan 8.230 nan 0.000 0.507 23 A N 5.022 127.818 122.820 -0.040 0.000 2.252 23 A HA 0.841 5.161 4.320 0.000 0.000 0.305 23 A C 0.152 177.705 177.584 -0.051 0.000 1.097 23 A CA -0.129 51.865 52.037 -0.073 0.000 0.849 23 A CB 0.743 19.720 19.000 -0.039 0.000 1.142 23 A HN 0.837 nan 8.150 nan 0.000 0.499 24 T N 0.315 114.818 114.554 -0.084 0.000 2.900 24 T HA 0.725 5.075 4.350 0.000 0.000 0.303 24 T C -1.309 173.378 174.700 -0.021 0.000 1.142 24 T CA 0.108 62.197 62.100 -0.019 0.000 1.007 24 T CB 1.470 70.361 68.868 0.037 0.000 1.156 24 T HN 1.643 nan 8.240 nan 0.000 0.490 25 S N 0.054 115.766 115.700 0.021 0.000 2.639 25 S HA 0.618 5.088 4.470 0.000 0.000 0.319 25 S C 0.134 174.748 174.600 0.023 0.000 0.991 25 S CA -0.184 58.028 58.200 0.021 0.000 0.858 25 S CB 0.872 64.073 63.200 0.002 0.000 1.068 25 S HN 1.443 nan 8.310 nan 0.000 0.458 26 G N 1.640 110.476 108.800 0.061 0.000 4.220 26 G HA2 0.205 4.165 3.960 0.000 0.000 0.197 26 G HA3 0.205 4.165 3.960 0.000 0.000 0.197 26 G C -0.665 174.360 174.900 0.207 0.000 1.518 26 G CA 0.395 45.524 45.100 0.048 0.000 0.955 26 G HN 1.364 nan 8.290 nan 0.000 0.353 27 F N 1.522 121.502 119.950 0.049 0.000 2.754 27 F HA 0.634 5.161 4.527 0.000 0.000 0.320 27 F C -0.086 175.830 175.800 0.193 0.000 1.156 27 F CA -0.228 57.848 58.000 0.127 0.000 0.950 27 F CB 0.966 40.087 39.000 0.200 0.000 1.388 27 F HN 0.075 nan 8.300 nan 0.000 0.485 28 T N 4.655 118.639 114.554 -0.950 0.000 2.669 28 T HA -0.054 4.296 4.350 0.000 0.000 0.245 28 T C 1.252 175.816 174.700 -0.226 0.000 1.053 28 T CA 0.521 62.186 62.100 -0.725 0.000 1.387 28 T CB -1.148 66.976 68.868 -1.240 0.000 1.045 28 T HN 0.486 nan 8.240 nan 0.000 0.531 29 F N 3.644 123.529 119.950 -0.107 0.000 2.024 29 F HA -0.182 4.345 4.527 0.000 0.000 0.296 29 F C 1.132 176.937 175.800 0.009 0.000 1.137 29 F CA 1.228 59.241 58.000 0.021 0.000 1.200 29 F CB -0.291 38.717 39.000 0.013 0.000 0.954 29 F HN 0.371 nan 8.300 nan 0.000 0.497 30 I N 2.166 122.781 120.570 0.074 0.000 2.818 30 I HA -0.006 4.164 4.170 0.000 0.000 0.285 30 I C 0.028 176.011 176.117 -0.223 0.000 1.160 30 I CA 1.245 62.521 61.300 -0.041 0.000 1.370 30 I CB -0.574 37.477 38.000 0.084 0.000 1.440 30 I HN 0.414 nan 8.210 nan 0.000 0.555 31 D N 2.943 123.159 120.400 -0.307 0.000 4.183 31 D HA -0.058 4.582 4.640 0.000 0.000 0.308 31 D C -0.919 175.067 176.300 -0.523 0.000 0.407 31 D CA 0.037 53.755 54.000 -0.470 0.000 0.722 31 D CB -0.195 40.185 40.800 -0.700 0.000 1.584 31 D HN 0.267 nan 8.370 nan 0.000 0.132 32 Y N -0.021 120.199 120.300 -0.133 0.000 2.524 32 Y HA 0.588 5.138 4.550 0.000 0.000 0.344 32 Y C -0.163 175.744 175.900 0.012 0.000 1.012 32 Y CA -1.020 57.045 58.100 -0.059 0.000 1.068 32 Y CB 0.737 39.158 38.460 -0.066 0.000 1.249 32 Y HN -0.240 nan 8.280 nan 0.000 0.468 33 Y N 1.882 122.193 120.300 0.018 0.000 2.326 33 Y HA 0.394 4.944 4.550 0.000 0.000 0.333 33 Y C 0.033 175.893 175.900 -0.066 0.000 1.240 33 Y CA -1.209 56.864 58.100 -0.045 0.000 1.365 33 Y CB 0.551 38.991 38.460 -0.033 0.000 1.289 33 Y HN 0.296 nan 8.280 nan 0.000 0.548 34 M N 1.719 121.363 119.600 0.073 0.000 2.327 34 M HA 0.309 4.789 4.480 0.000 0.000 0.298 34 M C -0.366 175.916 176.300 -0.029 0.000 1.065 34 M CA -0.651 54.630 55.300 -0.032 0.000 0.916 34 M CB 1.886 34.441 32.600 -0.075 0.000 1.630 34 M HN 0.597 nan 8.290 nan 0.000 0.442 35 S N 1.649 117.285 115.700 -0.107 0.000 2.689 35 S HA 0.842 5.312 4.470 0.000 0.000 0.306 35 S C -2.060 172.322 174.600 -0.364 0.000 1.104 35 S CA -0.374 57.762 58.200 -0.106 0.000 0.973 35 S CB 1.293 64.501 63.200 0.014 0.000 1.121 35 S HN 0.618 nan 8.310 nan 0.000 0.523 36 W N 1.320 122.465 121.300 -0.258 0.000 2.839 36 W HA 0.667 5.327 4.660 0.000 0.000 0.334 36 W C -1.455 174.849 176.519 -0.358 0.000 1.064 36 W CA -0.512 56.749 57.345 -0.140 0.000 1.236 36 W CB 1.458 30.913 29.460 -0.009 0.000 1.405 36 W HN 0.463 nan 8.180 nan 0.000 0.478 37 F N 2.680 122.916 119.950 0.476 0.000 2.588 37 F HA 0.625 5.152 4.527 0.000 0.000 0.314 37 F C 0.147 176.151 175.800 0.339 0.000 1.069 37 F CA -1.322 56.915 58.000 0.395 0.000 0.931 37 F CB 2.064 41.342 39.000 0.464 0.000 1.260 37 F HN 0.170 nan 8.300 nan 0.000 0.465 38 R N 1.926 122.612 120.500 0.311 0.000 2.744 38 R HA 0.566 4.906 4.340 0.000 0.000 0.279 38 R C -1.825 174.503 176.300 0.046 0.000 0.977 38 R CA -0.760 55.276 56.100 -0.107 0.000 0.906 38 R CB 2.266 32.193 30.300 -0.620 0.000 1.197 38 R HN 0.830 nan 8.270 nan 0.000 0.463 39 Q N 4.214 124.031 119.800 0.028 0.000 2.464 39 Q HA 0.389 4.729 4.340 0.000 0.000 0.256 39 Q C -2.450 173.575 176.000 0.041 0.000 1.020 39 Q CA -2.062 53.791 55.803 0.084 0.000 0.716 39 Q CB 1.946 30.790 28.738 0.177 0.000 1.230 39 Q HN 0.442 nan 8.270 nan 0.000 0.494 40 P HA -0.104 nan 4.420 nan 0.000 0.270 40 P C -1.930 175.397 177.300 0.045 0.000 1.216 40 P CA -0.556 62.563 63.100 0.032 0.000 0.788 40 P CB 0.186 31.903 31.700 0.028 0.000 0.883 41 P HA -0.241 nan 4.420 nan 0.000 0.222 41 P C 0.664 177.989 177.300 0.040 0.000 1.147 41 P CA 2.649 65.776 63.100 0.046 0.000 0.958 41 P CB -0.313 31.411 31.700 0.040 0.000 0.788 42 G N -1.455 107.364 108.800 0.032 0.000 4.876 42 G HA2 0.375 4.335 3.960 0.000 0.000 0.219 42 G HA3 0.375 4.335 3.960 0.000 0.000 0.219 42 G C -0.341 174.570 174.900 0.020 0.000 0.877 42 G CA -0.175 44.940 45.100 0.025 0.000 0.718 42 G HN 0.242 nan 8.290 nan 0.000 0.518 43 K N 0.300 120.713 120.400 0.022 0.000 2.158 43 K HA 0.908 5.228 4.320 0.000 0.000 0.243 43 K C 0.122 176.731 176.600 0.015 0.000 1.079 43 K CA -0.289 56.009 56.287 0.018 0.000 0.920 43 K CB 1.397 33.910 32.500 0.022 0.000 1.400 43 K HN 0.253 nan 8.250 nan 0.000 0.561 44 A N 0.779 123.607 122.820 0.014 0.000 2.293 44 A HA 0.473 4.793 4.320 0.000 0.000 0.302 44 A C -0.448 177.153 177.584 0.029 0.000 1.119 44 A CA -0.637 51.404 52.037 0.007 0.000 0.823 44 A CB -0.091 18.911 19.000 0.003 0.000 1.097 44 A HN 0.631 nan 8.150 nan 0.000 0.491 45 L N 0.674 121.907 121.223 0.017 0.000 2.536 45 L HA 0.027 4.367 4.340 0.000 0.000 0.294 45 L C 0.788 177.742 176.870 0.140 0.000 1.257 45 L CA 0.859 55.741 54.840 0.070 0.000 0.850 45 L CB 0.233 42.292 42.059 0.000 0.000 1.105 45 L HN 0.860 nan 8.230 nan 0.000 0.517 46 E N 0.981 121.322 120.200 0.236 0.000 2.331 46 E HA 0.194 4.544 4.350 0.000 0.000 0.275 46 E C -1.834 175.027 176.600 0.436 0.000 0.895 46 E CA -0.824 55.728 56.400 0.254 0.000 0.753 46 E CB 1.488 31.263 29.700 0.125 0.000 1.216 46 E HN 0.429 nan 8.360 nan 0.000 0.434 47 W N 5.803 127.237 121.300 0.223 0.000 2.438 47 W HA 0.380 5.040 4.660 -0.000 0.000 0.324 47 W C -0.645 175.898 176.519 0.039 0.000 1.119 47 W CA -0.387 57.042 57.345 0.141 0.000 1.221 47 W CB 0.757 30.291 29.460 0.123 0.000 1.253 47 W HN 0.638 nan 8.180 nan 0.000 0.555 48 L N 4.013 124.769 121.223 -0.779 0.000 2.541 48 L HA 0.625 4.965 4.340 0.000 0.000 0.187 48 L C 1.142 177.328 176.870 -1.140 0.000 1.098 48 L CA 0.498 54.936 54.840 -0.670 0.000 0.846 48 L CB -0.442 41.513 42.059 -0.174 0.000 1.151 48 L HN 0.613 nan 8.230 nan 0.000 0.492 49 G N -0.014 108.056 108.800 -1.216 0.000 2.430 49 G HA2 0.525 4.485 3.960 0.000 0.000 0.300 49 G HA3 0.525 4.485 3.960 0.000 0.000 0.300 49 G C -2.306 172.477 174.900 -0.195 0.000 1.330 49 G CA -0.297 44.285 45.100 -0.862 0.000 0.813 49 G HN 0.060 nan 8.290 nan 0.000 0.487 50 L N -1.983 119.222 121.223 -0.031 0.000 2.612 50 L HA 0.820 5.160 4.340 0.000 0.000 0.256 50 L C -1.239 175.614 176.870 -0.028 0.000 0.949 50 L CA -0.907 53.993 54.840 0.100 0.000 0.867 50 L CB 1.785 44.016 42.059 0.287 0.000 1.417 50 L HN 0.790 nan 8.230 nan 0.000 0.414 51 I N 1.919 122.488 120.570 -0.001 0.000 2.392 51 I HA 0.564 4.734 4.170 0.000 0.000 0.295 51 I C 0.377 176.390 176.117 -0.173 0.000 0.985 51 I CA -0.502 60.770 61.300 -0.047 0.000 1.221 51 I CB 1.235 39.270 38.000 0.059 0.000 1.366 51 I HN 0.810 nan 8.210 nan 0.000 0.467 52 R N 4.218 124.527 120.500 -0.317 0.000 2.697 52 R HA 0.197 4.537 4.340 0.000 0.000 0.262 52 R C 0.195 176.186 176.300 -0.515 0.000 1.255 52 R CA -0.727 54.924 56.100 -0.749 0.000 1.136 52 R CB 0.096 29.955 30.300 -0.735 0.000 1.169 52 R HN 0.581 nan 8.270 nan 0.000 0.594 53 N N 1.892 120.228 118.700 -0.607 0.000 2.412 53 N HA -0.086 4.654 4.740 0.000 0.000 0.258 53 N C 0.441 175.603 175.510 -0.580 0.000 1.236 53 N CA 0.388 53.263 53.050 -0.291 0.000 0.882 53 N CB 0.735 39.181 38.487 -0.068 0.000 1.066 53 N HN 0.370 nan 8.380 nan 0.000 0.465 54 K N 1.375 121.390 120.400 -0.643 0.000 2.442 54 K HA -0.040 4.280 4.320 0.000 0.000 0.198 54 K C 0.946 177.096 176.600 -0.749 0.000 1.044 54 K CA 0.257 55.846 56.287 -1.163 0.000 0.948 54 K CB -0.390 31.895 32.500 -0.358 0.000 0.762 54 K HN 0.469 nan 8.250 nan 0.000 0.472 55 G N 2.959 111.492 108.800 -0.444 0.000 2.394 55 G HA2 0.168 4.128 3.960 0.000 0.000 0.298 55 G HA3 0.168 4.128 3.960 0.000 0.000 0.298 55 G C 0.455 175.191 174.900 -0.274 0.000 1.087 55 G CA 0.042 44.978 45.100 -0.274 0.000 1.035 55 G HN 0.404 nan 8.290 nan 0.000 0.420 56 N N 0.836 119.395 118.700 -0.234 0.000 2.309 56 N HA -0.320 4.420 4.740 0.000 0.000 0.227 56 N C 1.527 176.928 175.510 -0.182 0.000 0.815 56 N CA 3.040 55.996 53.050 -0.155 0.000 2.729 56 N CB -1.496 36.932 38.487 -0.098 0.000 0.821 56 N HN 0.916 nan 8.380 nan 0.000 0.479 57 G N -1.617 107.020 108.800 -0.271 0.000 2.474 57 G HA2 0.102 4.062 3.960 0.000 0.000 0.157 57 G HA3 0.102 4.062 3.960 0.000 0.000 0.157 57 G C 0.400 175.224 174.900 -0.127 0.000 1.720 57 G CA 1.551 46.510 45.100 -0.236 0.000 0.931 57 G HN 0.777 nan 8.290 nan 0.000 0.376 58 Y N -0.661 119.563 120.300 -0.126 0.000 4.936 58 Y HA -0.239 4.311 4.550 0.000 0.000 0.260 58 Y C 1.571 177.429 175.900 -0.070 0.000 0.928 58 Y CA 0.449 58.500 58.100 -0.082 0.000 1.869 58 Y CB -2.696 35.745 38.460 -0.032 0.000 1.344 58 Y HN 0.656 nan 8.280 nan 0.000 0.521 59 T N -1.074 113.495 114.554 0.025 0.000 2.828 59 T HA 0.617 4.967 4.350 0.000 0.000 0.290 59 T C 0.561 175.226 174.700 -0.058 0.000 1.019 59 T CA -0.670 61.428 62.100 -0.003 0.000 1.031 59 T CB 1.997 70.847 68.868 -0.029 0.000 1.001 59 T HN 0.075 nan 8.240 nan 0.000 0.531 60 M N 0.965 120.531 119.600 -0.057 0.000 2.849 60 M HA 0.740 5.220 4.480 0.000 0.000 0.299 60 M C -0.425 175.761 176.300 -0.191 0.000 1.223 60 M CA -0.666 54.515 55.300 -0.198 0.000 0.856 60 M CB 1.613 34.010 32.600 -0.338 0.000 1.680 60 M HN 0.777 nan 8.290 nan 0.000 0.506 61 E N -0.505 119.480 120.200 -0.359 0.000 2.354 61 E HA 0.572 4.922 4.350 0.000 0.000 0.283 61 E C -2.099 174.301 176.600 -0.332 0.000 0.938 61 E CA -0.255 56.091 56.400 -0.090 0.000 0.777 61 E CB 1.192 30.987 29.700 0.158 0.000 1.222 61 E HN 0.474 nan 8.360 nan 0.000 0.423 62 Y N 0.180 120.521 120.300 0.068 0.000 2.790 62 Y HA 0.635 5.185 4.550 0.000 0.000 0.323 62 Y C -0.040 175.757 175.900 -0.172 0.000 1.230 62 Y CA -0.796 57.184 58.100 -0.200 0.000 1.121 62 Y CB 1.852 40.245 38.460 -0.112 0.000 1.328 62 Y HN 0.452 nan 8.280 nan 0.000 0.514 63 S N -0.095 115.551 115.700 -0.090 0.000 2.454 63 S HA 0.641 5.111 4.470 0.000 0.000 0.306 63 S C 0.553 175.168 174.600 0.025 0.000 1.100 63 S CA -0.243 57.976 58.200 0.033 0.000 1.087 63 S CB 1.560 64.741 63.200 -0.032 0.000 1.019 63 S HN 0.919 nan 8.310 nan 0.000 0.480 64 A N 3.600 126.461 122.820 0.068 0.000 1.917 64 A HA -0.091 4.229 4.320 0.000 0.000 0.219 64 A C 2.283 179.857 177.584 -0.018 0.000 1.182 64 A CA 2.278 54.333 52.037 0.030 0.000 0.633 64 A CB -1.735 17.293 19.000 0.048 0.000 0.819 64 A HN 1.065 nan 8.150 nan 0.000 0.448 65 S N -0.174 115.515 115.700 -0.018 0.000 2.414 65 S HA -0.272 4.198 4.470 0.000 0.000 0.241 65 S C 1.668 176.205 174.600 -0.106 0.000 1.079 65 S CA 1.982 60.153 58.200 -0.049 0.000 1.087 65 S CB -0.604 62.568 63.200 -0.047 0.000 0.927 65 S HN 0.556 nan 8.310 nan 0.000 0.456 66 L N -0.413 120.709 121.223 -0.169 0.000 2.370 66 L HA 0.293 4.633 4.340 0.000 0.000 0.191 66 L C 0.448 177.233 176.870 -0.143 0.000 1.203 66 L CA -0.203 54.493 54.840 -0.240 0.000 0.825 66 L CB -0.409 41.366 42.059 -0.473 0.000 1.048 66 L HN 0.087 nan 8.230 nan 0.000 0.487 67 K N 0.212 120.521 120.400 -0.152 0.000 7.156 67 K HA -0.160 4.160 4.320 0.000 0.000 0.723 67 K C 0.453 176.985 176.600 -0.112 0.000 2.501 67 K CA 0.832 57.043 56.287 -0.126 0.000 1.807 67 K CB -1.052 31.411 32.500 -0.062 0.000 1.947 67 K HN 0.723 nan 8.250 nan 0.000 0.300 68 G N 3.147 111.850 108.800 -0.160 0.000 2.377 68 G HA2 -0.431 3.529 3.960 0.000 0.000 0.250 68 G HA3 -0.431 3.529 3.960 0.000 0.000 0.250 68 G C 1.163 176.022 174.900 -0.068 0.000 1.039 68 G CA 0.820 45.853 45.100 -0.112 0.000 0.625 68 G HN 0.620 nan 8.290 nan 0.000 0.526 69 R N -0.755 119.738 120.500 -0.011 0.000 2.057 69 R HA 0.188 4.528 4.340 0.000 0.000 0.229 69 R C 0.545 177.012 176.300 0.278 0.000 1.136 69 R CA 1.038 57.224 56.100 0.144 0.000 0.952 69 R CB -0.133 30.302 30.300 0.224 0.000 0.848 69 R HN 0.360 nan 8.270 nan 0.000 0.430 70 F N 0.774 120.599 119.950 -0.210 0.000 2.421 70 F HA 0.332 4.859 4.527 0.000 0.000 0.337 70 F C 0.190 175.799 175.800 -0.319 0.000 1.105 70 F CA -0.632 57.246 58.000 -0.205 0.000 1.049 70 F CB 1.876 40.786 39.000 -0.150 0.000 1.139 70 F HN -0.249 nan 8.300 nan 0.000 0.479 71 T N 4.587 119.147 114.554 0.010 0.000 2.916 71 T HA 0.612 4.962 4.350 0.000 0.000 0.298 71 T C -0.422 174.412 174.700 0.224 0.000 1.031 71 T CA -0.492 61.678 62.100 0.116 0.000 0.993 71 T CB 1.474 70.418 68.868 0.127 0.000 1.045 71 T HN 0.259 nan 8.240 nan 0.000 0.454 72 I N 2.938 123.739 120.570 0.385 0.000 2.460 72 I HA 0.628 4.798 4.170 0.000 0.000 0.298 72 I C 0.455 176.722 176.117 0.250 0.000 0.989 72 I CA -0.464 60.964 61.300 0.214 0.000 1.173 72 I CB 1.761 39.900 38.000 0.231 0.000 1.338 72 I HN 0.755 nan 8.210 nan 0.000 0.456 73 S N 5.732 121.586 115.700 0.257 0.000 2.685 73 S HA 0.904 5.374 4.470 0.000 0.000 0.282 73 S C -0.910 173.895 174.600 0.341 0.000 1.159 73 S CA -1.015 57.367 58.200 0.303 0.000 0.833 73 S CB 2.607 66.049 63.200 0.404 0.000 1.151 73 S HN 0.770 nan 8.310 nan 0.000 0.485 74 R N -0.304 120.375 120.500 0.297 0.000 2.594 74 R HA 0.552 4.892 4.340 0.000 0.000 0.265 74 R C -2.183 174.267 176.300 0.251 0.000 1.070 74 R CA -0.677 55.615 56.100 0.321 0.000 0.909 74 R CB 0.993 31.494 30.300 0.334 0.000 1.243 74 R HN 0.527 nan 8.270 nan 0.000 0.455 75 D N 1.977 122.526 120.400 0.247 0.000 2.557 75 D HA 0.143 4.783 4.640 0.000 0.000 0.236 75 D C -0.206 176.119 176.300 0.041 0.000 1.154 75 D CA -0.288 53.796 54.000 0.140 0.000 0.985 75 D CB 0.467 41.370 40.800 0.172 0.000 1.010 75 D HN 0.530 nan 8.370 nan 0.000 0.516 76 N N 0.751 119.530 118.700 0.132 0.000 2.192 76 N HA -0.195 4.545 4.740 0.000 0.000 0.188 76 N C 1.556 177.104 175.510 0.062 0.000 1.013 76 N CA 0.620 53.806 53.050 0.227 0.000 0.863 76 N CB 0.027 38.627 38.487 0.187 0.000 0.990 76 N HN 0.286 nan 8.380 nan 0.000 0.430 77 S N 0.344 116.053 115.700 0.014 0.000 2.447 77 S HA -0.032 4.438 4.470 0.000 0.000 0.233 77 S C 1.302 175.868 174.600 -0.056 0.000 1.006 77 S CA 0.922 59.117 58.200 -0.009 0.000 0.957 77 S CB 0.137 63.336 63.200 -0.002 0.000 0.773 77 S HN 0.387 nan 8.310 nan 0.000 0.507 78 Q N -0.058 119.673 119.800 -0.115 0.000 2.127 78 Q HA 0.306 4.646 4.340 0.000 0.000 0.222 78 Q C -0.370 175.413 176.000 -0.362 0.000 0.794 78 Q CA 0.015 55.720 55.803 -0.164 0.000 1.010 78 Q CB 1.019 29.706 28.738 -0.084 0.000 1.170 78 Q HN 0.410 nan 8.270 nan 0.000 0.479 79 S N 0.954 116.240 115.700 -0.691 0.000 3.608 79 S HA -0.168 4.302 4.470 0.000 0.000 0.382 79 S C -0.205 173.675 174.600 -1.200 0.000 0.945 79 S CA 0.637 57.882 58.200 -1.591 0.000 1.256 79 S CB -1.607 61.127 63.200 -0.776 0.000 0.913 79 S HN 0.406 nan 8.310 nan 0.000 0.518 80 I N 0.166 120.201 120.570 -0.891 0.000 2.865 80 I HA 0.656 4.826 4.170 0.000 0.000 0.302 80 I C -0.181 175.821 176.117 -0.192 0.000 1.140 80 I CA -1.263 59.770 61.300 -0.445 0.000 1.021 80 I CB 2.318 40.049 38.000 -0.448 0.000 1.233 80 I HN 0.106 nan 8.210 nan 0.000 0.427 81 V N 2.647 122.469 119.914 -0.153 0.000 2.656 81 V HA 0.541 4.661 4.120 0.000 0.000 0.307 81 V C -1.263 174.808 176.094 -0.037 0.000 1.051 81 V CA -0.879 61.474 62.300 0.088 0.000 0.893 81 V CB 1.467 33.452 31.823 0.270 0.000 0.999 81 V HN 0.486 nan 8.190 nan 0.000 0.426 82 Y N 3.205 123.647 120.300 0.237 0.000 2.587 82 Y HA 0.835 5.385 4.550 0.000 0.000 0.337 82 Y C -0.379 175.265 175.900 -0.426 0.000 1.065 82 Y CA -1.271 56.791 58.100 -0.062 0.000 1.126 82 Y CB 2.080 40.449 38.460 -0.152 0.000 1.279 82 Y HN 0.583 nan 8.280 nan 0.000 0.489 83 L N 3.033 123.861 121.223 -0.659 0.000 2.471 83 L HA 0.410 4.750 4.340 0.000 0.000 0.263 83 L C -1.505 174.880 176.870 -0.807 0.000 0.985 83 L CA -0.492 53.791 54.840 -0.928 0.000 0.868 83 L CB 0.351 41.520 42.059 -1.483 0.000 1.203 83 L HN 0.587 nan 8.230 nan 0.000 0.429 84 H N 6.031 124.901 119.070 -0.334 0.000 2.604 84 H HA 0.582 5.138 4.556 0.000 0.000 0.306 84 H C -0.605 174.417 175.328 -0.509 0.000 1.075 84 H CA -0.227 55.617 56.048 -0.341 0.000 1.357 84 H CB 1.007 30.649 29.762 -0.200 0.000 1.426 84 H HN 0.562 nan 8.280 nan 0.000 0.470 85 M N 2.216 121.510 119.600 -0.510 0.000 2.591 85 M HA 0.224 4.704 4.480 0.000 0.000 0.306 85 M C -0.038 176.090 176.300 -0.287 0.000 1.190 85 M CA -0.956 53.930 55.300 -0.691 0.000 0.889 85 M CB 2.223 34.038 32.600 -1.308 0.000 1.728 85 M HN 0.433 nan 8.290 nan 0.000 0.458 86 N N 1.128 119.755 118.700 -0.123 0.000 2.400 86 N HA 0.695 5.435 4.740 0.000 0.000 0.288 86 N C -0.576 174.936 175.510 0.002 0.000 1.024 86 N CA 0.601 53.622 53.050 -0.048 0.000 0.894 86 N CB 1.158 39.639 38.487 -0.010 0.000 1.173 86 N HN 0.915 nan 8.380 nan 0.000 0.487 87 T N 0.534 115.078 114.554 -0.016 0.000 0.541 87 T HA -0.223 4.128 4.350 0.000 0.000 0.774 87 T C -0.333 174.379 174.700 0.019 0.000 0.992 87 T CA 0.329 62.434 62.100 0.008 0.000 4.077 87 T CB -1.028 67.861 68.868 0.034 0.000 2.303 87 T HN 0.683 nan 8.240 nan 0.000 0.398 88 L N -0.316 120.930 121.223 0.037 0.000 3.154 88 L HA 0.312 4.652 4.340 0.000 0.000 0.280 88 L C 1.930 178.844 176.870 0.074 0.000 1.134 88 L CA 1.956 56.828 54.840 0.053 0.000 1.037 88 L CB -0.777 41.299 42.059 0.028 0.000 1.571 88 L HN 1.608 nan 8.230 nan 0.000 0.576 89 T N 1.164 115.751 114.554 0.056 0.000 4.199 89 T HA -0.369 3.981 4.350 0.000 0.000 0.343 89 T C 1.352 176.083 174.700 0.052 0.000 0.785 89 T CA 1.981 64.111 62.100 0.050 0.000 1.875 89 T CB -0.904 67.997 68.868 0.055 0.000 2.030 89 T HN 1.260 nan 8.240 nan 0.000 0.804 90 A N -0.304 122.549 122.820 0.055 0.000 1.345 90 A HA -0.405 3.915 4.320 0.000 0.000 0.222 90 A C 1.455 179.081 177.584 0.070 0.000 0.343 90 A CA 2.788 54.858 52.037 0.055 0.000 1.095 90 A CB -2.167 16.857 19.000 0.040 0.000 1.469 90 A HN 0.896 nan 8.150 nan 0.000 0.722 91 E N -0.544 119.693 120.200 0.062 0.000 2.273 91 E HA -0.269 4.081 4.350 0.000 0.000 0.198 91 E C 1.018 177.674 176.600 0.094 0.000 1.002 91 E CA 1.448 57.885 56.400 0.061 0.000 0.828 91 E CB -0.272 29.452 29.700 0.041 0.000 0.747 91 E HN 0.746 nan 8.360 nan 0.000 0.491 92 D N 0.387 120.868 120.400 0.135 0.000 2.347 92 D HA -0.043 4.597 4.640 0.000 0.000 0.213 92 D C 0.385 176.864 176.300 0.300 0.000 0.985 92 D CA 0.458 54.604 54.000 0.244 0.000 0.879 92 D CB 0.133 41.104 40.800 0.284 0.000 0.919 92 D HN 0.105 nan 8.370 nan 0.000 0.526 93 S N 0.093 115.910 115.700 0.195 0.000 2.523 93 S HA 0.644 5.114 4.470 0.000 0.000 0.275 93 S C 0.107 174.818 174.600 0.184 0.000 1.281 93 S CA -0.468 57.851 58.200 0.199 0.000 1.050 93 S CB 2.219 65.491 63.200 0.119 0.000 0.937 93 S HN 0.226 nan 8.310 nan 0.000 0.492 94 A N 2.662 125.624 122.820 0.237 0.000 2.775 94 A HA 0.689 5.009 4.320 0.000 0.000 0.305 94 A C -0.734 176.951 177.584 0.168 0.000 1.082 94 A CA -0.935 51.176 52.037 0.124 0.000 0.591 94 A CB 0.141 19.136 19.000 -0.008 0.000 1.472 94 A HN 0.738 nan 8.150 nan 0.000 0.636 95 T N 1.199 115.800 114.554 0.078 0.000 2.770 95 T HA 0.609 4.959 4.350 0.000 0.000 0.283 95 T C -1.529 173.193 174.700 0.036 0.000 0.988 95 T CA 0.268 62.421 62.100 0.088 0.000 0.957 95 T CB 0.105 68.999 68.868 0.045 0.000 0.930 95 T HN 0.335 nan 8.240 nan 0.000 0.443 96 Y N 2.474 122.800 120.300 0.043 0.000 2.320 96 Y HA 0.504 5.054 4.550 0.000 0.000 0.334 96 Y C -0.219 175.783 175.900 0.169 0.000 1.055 96 Y CA -0.918 57.318 58.100 0.226 0.000 1.143 96 Y CB 0.702 39.309 38.460 0.245 0.000 1.193 96 Y HN 0.571 nan 8.280 nan 0.000 0.477 97 Y N 1.422 122.074 120.300 0.586 0.000 2.485 97 Y HA 0.571 5.121 4.550 0.000 0.000 0.345 97 Y C -0.162 175.909 175.900 0.284 0.000 0.998 97 Y CA -1.307 57.075 58.100 0.469 0.000 1.059 97 Y CB 1.566 40.360 38.460 0.557 0.000 1.234 97 Y HN 0.699 nan 8.280 nan 0.000 0.461 98 c N 0.694 119.320 118.600 0.042 0.000 2.411 98 c HA 1.011 5.581 4.570 0.000 0.000 0.330 98 c C -0.205 173.707 174.090 -0.297 0.000 1.224 98 c CA -0.888 55.112 56.329 -0.547 0.000 1.770 98 c CB 0.306 42.107 42.510 -1.182 0.000 2.297 98 c HN 0.991 nan 8.230 nan 0.000 0.507 99 A N 3.264 125.848 122.820 -0.393 0.000 2.398 99 A HA 0.784 5.104 4.320 0.000 0.000 0.301 99 A C -0.306 177.126 177.584 -0.253 0.000 1.041 99 A CA -0.522 51.223 52.037 -0.487 0.000 0.711 99 A CB 1.043 19.362 19.000 -1.136 0.000 1.240 99 A HN 1.029 nan 8.150 nan 0.000 0.420 100 R N 2.019 122.420 120.500 -0.165 0.000 2.539 100 R HA 0.519 4.859 4.340 0.000 0.000 0.275 100 R C -1.253 174.978 176.300 -0.115 0.000 1.077 100 R CA 0.148 56.185 56.100 -0.106 0.000 1.097 100 R CB 0.667 30.916 30.300 -0.085 0.000 1.018 100 R HN 0.479 nan 8.270 nan 0.000 0.483 101 V N 3.309 123.162 119.914 -0.101 0.000 2.628 101 V HA 0.343 4.463 4.120 0.000 0.000 0.306 101 V C -0.527 175.460 176.094 -0.178 0.000 1.045 101 V CA -0.833 61.364 62.300 -0.171 0.000 0.905 101 V CB 1.833 33.572 31.823 -0.141 0.000 0.997 101 V HN 0.769 nan 8.190 nan 0.000 0.436 102 D N 1.260 121.537 120.400 -0.205 0.000 2.879 102 D HA 0.486 5.126 4.640 0.000 0.000 0.236 102 D C -0.630 175.628 176.300 -0.070 0.000 1.171 102 D CA -0.425 53.536 54.000 -0.064 0.000 0.868 102 D CB 1.304 42.155 40.800 0.086 0.000 1.598 102 D HN 0.530 nan 8.370 nan 0.000 0.497 103 Y N 1.442 121.619 120.300 -0.204 0.000 3.689 103 Y HA -0.206 4.344 4.550 0.000 0.000 0.221 103 Y C 1.501 177.219 175.900 -0.302 0.000 1.247 103 Y CA 1.076 59.051 58.100 -0.208 0.000 1.671 103 Y CB -1.515 36.865 38.460 -0.133 0.000 1.521 103 Y HN 0.735 nan 8.280 nan 0.000 0.632 104 G N -0.653 107.863 108.800 -0.472 0.000 2.320 104 G HA2 -0.341 3.619 3.960 0.000 0.000 0.291 104 G HA3 -0.341 3.619 3.960 0.000 0.000 0.291 104 G C 0.746 175.456 174.900 -0.316 0.000 0.994 104 G CA 1.478 46.273 45.100 -0.508 0.000 0.760 104 G HN 0.738 nan 8.290 nan 0.000 0.514 105 T N -1.977 112.355 114.554 -0.370 0.000 3.647 105 T HA 0.108 4.458 4.350 0.000 0.000 0.307 105 T C 1.428 175.831 174.700 -0.496 0.000 0.877 105 T CA 0.333 62.204 62.100 -0.381 0.000 0.914 105 T CB -0.177 68.633 68.868 -0.097 0.000 1.203 105 T HN 0.209 nan 8.240 nan 0.000 0.702 106 N N 1.187 119.576 118.700 -0.518 0.000 2.305 106 N HA 0.166 4.906 4.740 0.000 0.000 0.179 106 N C -0.362 175.042 175.510 -0.176 0.000 1.019 106 N CA 0.497 53.387 53.050 -0.267 0.000 0.869 106 N CB -0.134 38.285 38.487 -0.113 0.000 1.000 106 N HN 0.466 nan 8.380 nan 0.000 0.431 107 Y N 0.748 121.061 120.300 0.022 0.000 3.038 107 Y HA -0.245 4.305 4.550 0.000 0.000 0.176 107 Y C 0.517 176.466 175.900 0.080 0.000 1.628 107 Y CA -0.255 57.863 58.100 0.031 0.000 1.020 107 Y CB -2.190 36.369 38.460 0.165 0.000 1.423 107 Y HN 0.117 nan 8.280 nan 0.000 0.418 108 D N -0.065 120.350 120.400 0.025 0.000 1.536 108 D HA -0.113 4.527 4.640 0.000 0.000 0.316 108 D C 0.679 176.978 176.300 -0.002 0.000 1.120 108 D CA 0.542 54.492 54.000 -0.084 0.000 0.929 108 D CB -0.183 40.571 40.800 -0.076 0.000 1.553 108 D HN 0.349 nan 8.370 nan 0.000 0.511 109 Y N -0.559 119.803 120.300 0.104 0.000 2.712 109 Y HA 0.008 4.558 4.550 -0.000 0.000 0.333 109 Y C 0.217 176.210 175.900 0.156 0.000 1.225 109 Y CA 0.035 58.233 58.100 0.163 0.000 1.499 109 Y CB 0.078 38.575 38.460 0.060 0.000 1.288 109 Y HN 0.131 nan 8.280 nan 0.000 0.575 110 W N 0.982 122.356 121.300 0.123 0.000 2.706 110 W HA 0.639 5.299 4.660 0.000 0.000 0.346 110 W C 0.378 176.995 176.519 0.164 0.000 1.071 110 W CA -1.361 56.051 57.345 0.112 0.000 1.206 110 W CB 1.166 30.626 29.460 0.000 0.000 1.413 110 W HN 0.675 nan 8.180 nan 0.000 0.542 111 G N 0.279 109.331 108.800 0.420 0.000 2.588 111 G HA2 0.205 4.165 3.960 0.000 0.000 0.281 111 G HA3 0.205 4.165 3.960 0.000 0.000 0.281 111 G C 0.342 175.497 174.900 0.424 0.000 1.236 111 G CA -0.421 44.877 45.100 0.331 0.000 0.969 111 G HN 0.603 nan 8.290 nan 0.000 0.504 112 Q N -0.305 119.660 119.800 0.275 0.000 2.079 112 Q HA 0.246 4.586 4.340 0.000 0.000 0.200 112 Q C 1.237 177.360 176.000 0.205 0.000 0.974 112 Q CA 0.789 56.741 55.803 0.249 0.000 0.840 112 Q CB -0.150 28.675 28.738 0.145 0.000 0.898 112 Q HN 1.081 nan 8.270 nan 0.000 0.430 113 G N 0.804 109.634 108.800 0.050 0.000 2.587 113 G HA2 -0.075 3.885 3.960 0.000 0.000 0.686 113 G HA3 -0.075 3.885 3.960 0.000 0.000 0.686 113 G C -0.529 174.304 174.900 -0.111 0.000 1.236 113 G CA -0.453 44.478 45.100 -0.281 0.000 0.820 113 G HN 0.266 nan 8.290 nan 0.000 0.645 114 T N -1.488 113.027 114.554 -0.066 0.000 2.893 114 T HA 0.782 5.132 4.350 0.000 0.000 0.293 114 T C -0.094 174.641 174.700 0.059 0.000 1.027 114 T CA -0.142 61.971 62.100 0.022 0.000 0.988 114 T CB 2.173 71.079 68.868 0.064 0.000 1.043 114 T HN 0.984 nan 8.240 nan 0.000 0.461 115 T N 3.228 117.815 114.554 0.055 0.000 2.875 115 T HA 0.684 5.034 4.350 0.000 0.000 0.284 115 T C -0.443 174.310 174.700 0.088 0.000 0.995 115 T CA -0.603 61.552 62.100 0.092 0.000 1.060 115 T CB 1.231 70.138 68.868 0.064 0.000 0.967 115 T HN 0.717 nan 8.240 nan 0.000 0.476 116 L N 0.000 121.304 121.223 0.136 0.000 2.949 116 L HA 0.000 4.340 4.340 0.000 0.000 0.249 116 L CA 0.000 54.890 54.840 0.083 0.000 0.813 116 L CB 0.000 42.074 42.059 0.025 0.000 0.961 116 L HN 0.000 nan 8.230 nan 0.000 0.502