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 1bvl_1_A DATA FIRST_RESID 1 DATA SEQUENCE QVQLQESGPG LVRPSQTLSL TcTVSGFSLT GYGVNWVRQP PGRGLEWIGM DATA SEQUENCE IWGDGNTDYN SALKSRVTML KDTSKNQFSL RLSSVTAADT AVYYcARERD DATA SEQUENCE YRLDYWGQGS LVTVSS 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.953 176.000 -0.079 0.000 1.003 1 Q CA 0.000 55.785 55.803 -0.030 0.000 1.022 1 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 2 V N 1.713 121.535 119.914 -0.154 0.000 2.525 2 V HA 0.578 4.697 4.120 -0.000 0.000 0.299 2 V C -0.730 175.230 176.094 -0.222 0.000 1.034 2 V CA -0.535 61.593 62.300 -0.287 0.000 0.863 2 V CB 1.593 32.937 31.823 -0.799 0.000 0.999 2 V HN 0.690 nan 8.190 nan 0.000 0.423 3 Q N 4.538 124.301 119.800 -0.062 0.000 2.435 3 Q HA 0.867 5.207 4.340 -0.000 0.000 0.282 3 Q C -2.266 173.784 176.000 0.083 0.000 1.020 3 Q CA -0.985 54.833 55.803 0.024 0.000 0.820 3 Q CB 2.684 31.442 28.738 0.034 0.000 1.436 3 Q HN 0.430 nan 8.270 nan 0.000 0.395 4 L N 0.519 121.797 121.223 0.092 0.000 2.257 4 L HA 0.670 5.010 4.340 -0.000 0.000 0.257 4 L C -0.984 175.930 176.870 0.073 0.000 1.033 4 L CA -0.576 54.313 54.840 0.082 0.000 0.835 4 L CB 2.148 44.226 42.059 0.033 0.000 1.398 4 L HN 0.862 nan 8.230 nan 0.000 0.429 5 Q N 0.475 120.315 119.800 0.067 0.000 2.643 5 Q HA 0.300 4.640 4.340 -0.000 0.000 0.225 5 Q C -1.623 174.439 176.000 0.103 0.000 0.786 5 Q CA -0.431 55.423 55.803 0.085 0.000 0.953 5 Q CB 1.036 29.820 28.738 0.077 0.000 1.517 5 Q HN 0.559 nan 8.270 nan 0.000 0.457 6 E N 0.950 121.223 120.200 0.122 0.000 2.418 6 E HA 0.439 4.789 4.350 -0.000 0.000 0.261 6 E C -0.714 175.973 176.600 0.145 0.000 1.070 6 E CA 0.503 57.011 56.400 0.181 0.000 0.931 6 E CB 1.073 30.907 29.700 0.223 0.000 0.954 6 E HN 0.517 nan 8.360 nan 0.000 0.439 7 S N -0.234 115.554 115.700 0.146 0.000 2.625 7 S HA 0.909 5.379 4.470 -0.000 0.000 0.271 7 S C -0.331 174.318 174.600 0.082 0.000 1.161 7 S CA -0.490 57.768 58.200 0.096 0.000 0.820 7 S CB 2.091 65.339 63.200 0.080 0.000 1.137 7 S HN 0.854 nan 8.310 nan 0.000 0.470 8 G N 0.913 109.743 108.800 0.049 0.000 2.357 8 G HA2 0.259 4.219 3.960 -0.000 0.000 0.643 8 G HA3 0.259 4.219 3.960 -0.000 0.000 0.643 8 G C -3.470 171.437 174.900 0.012 0.000 1.358 8 G CA -1.191 43.923 45.100 0.023 0.000 0.986 8 G HN 0.602 nan 8.290 nan 0.000 0.620 9 P HA 0.211 nan 4.420 nan 0.000 0.253 9 P C 1.254 178.553 177.300 -0.000 0.000 1.159 9 P CA 1.165 64.258 63.100 -0.011 0.000 0.779 9 P CB 0.440 32.121 31.700 -0.031 0.000 0.745 10 G N 2.997 111.804 108.800 0.010 0.000 2.484 10 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.218 10 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.218 10 G C 0.162 175.072 174.900 0.017 0.000 1.130 10 G CA 0.200 45.312 45.100 0.020 0.000 0.784 10 G HN 0.474 nan 8.290 nan 0.000 0.543 11 L N 0.229 121.456 121.223 0.007 0.000 2.410 11 L HA 0.741 5.081 4.340 -0.000 0.000 0.270 11 L C -1.452 175.414 176.870 -0.006 0.000 0.983 11 L CA -0.746 54.096 54.840 0.004 0.000 0.822 11 L CB 2.636 44.697 42.059 0.004 0.000 1.285 11 L HN -0.139 nan 8.230 nan 0.000 0.409 12 V N 4.424 124.333 119.914 -0.007 0.000 2.735 12 V HA 0.528 4.648 4.120 -0.000 0.000 0.310 12 V C -0.468 175.618 176.094 -0.014 0.000 1.061 12 V CA -0.717 61.572 62.300 -0.018 0.000 0.913 12 V CB 2.298 34.101 31.823 -0.032 0.000 1.005 12 V HN 0.827 nan 8.190 nan 0.000 0.428 13 R N 7.215 127.705 120.500 -0.017 0.000 2.265 13 R HA 0.397 4.737 4.340 -0.000 0.000 0.314 13 R C -2.396 173.894 176.300 -0.017 0.000 1.053 13 R CA -1.434 54.658 56.100 -0.014 0.000 0.931 13 R CB 1.282 31.573 30.300 -0.014 0.000 1.024 13 R HN 0.452 nan 8.270 nan 0.000 0.457 14 P HA -0.140 nan 4.420 nan 0.000 0.264 14 P C -0.383 176.907 177.300 -0.017 0.000 1.179 14 P CA 1.051 64.143 63.100 -0.013 0.000 0.763 14 P CB 1.038 32.733 31.700 -0.008 0.000 0.806 15 S N -0.919 114.768 115.700 -0.020 0.000 2.089 15 S HA -0.189 4.281 4.470 -0.000 0.000 0.251 15 S C 0.382 174.964 174.600 -0.030 0.000 1.211 15 S CA 0.666 58.852 58.200 -0.023 0.000 1.307 15 S CB -2.154 61.035 63.200 -0.018 0.000 1.617 15 S HN 0.574 nan 8.310 nan 0.000 0.596 16 Q N 1.388 121.168 119.800 -0.033 0.000 2.189 16 Q HA 0.695 5.035 4.340 -0.000 0.000 0.193 16 Q C -0.421 175.545 176.000 -0.056 0.000 1.034 16 Q CA 0.501 56.279 55.803 -0.041 0.000 1.062 16 Q CB 0.836 29.551 28.738 -0.039 0.000 1.118 16 Q HN 0.429 nan 8.270 nan 0.000 0.569 17 T N 1.546 116.061 114.554 -0.066 0.000 2.893 17 T HA 0.339 4.689 4.350 -0.000 0.000 0.324 17 T C -0.693 173.942 174.700 -0.107 0.000 1.082 17 T CA -0.466 61.581 62.100 -0.089 0.000 0.983 17 T CB -0.012 68.805 68.868 -0.085 0.000 1.005 17 T HN 0.449 nan 8.240 nan 0.000 0.475 18 L N 3.737 124.880 121.223 -0.134 0.000 2.439 18 L HA 0.620 4.960 4.340 -0.000 0.000 0.269 18 L C -0.155 176.580 176.870 -0.225 0.000 1.179 18 L CA 0.132 54.870 54.840 -0.171 0.000 0.828 18 L CB 0.558 42.495 42.059 -0.203 0.000 1.106 18 L HN 0.712 nan 8.230 nan 0.000 0.467 19 S N 4.942 120.513 115.700 -0.216 0.000 2.533 19 S HA 0.711 5.181 4.470 -0.000 0.000 0.271 19 S C -1.062 173.419 174.600 -0.199 0.000 1.143 19 S CA -0.987 57.074 58.200 -0.233 0.000 0.891 19 S CB 1.536 64.638 63.200 -0.164 0.000 1.105 19 S HN 0.641 nan 8.310 nan 0.000 0.468 20 L N 1.402 122.485 121.223 -0.232 0.000 2.371 20 L HA 0.724 5.064 4.340 -0.000 0.000 0.262 20 L C -0.428 176.470 176.870 0.048 0.000 1.006 20 L CA -0.816 53.974 54.840 -0.084 0.000 0.818 20 L CB 2.652 44.672 42.059 -0.065 0.000 1.354 20 L HN 0.724 nan 8.230 nan 0.000 0.415 21 T N -0.183 114.472 114.554 0.168 0.000 2.925 21 T HA 0.390 4.740 4.350 -0.000 0.000 0.285 21 T C -0.953 173.961 174.700 0.357 0.000 1.021 21 T CA -0.425 61.811 62.100 0.226 0.000 1.042 21 T CB 1.837 70.782 68.868 0.128 0.000 1.037 21 T HN 0.653 nan 8.240 nan 0.000 0.481 22 c N 3.488 122.314 118.600 0.377 0.000 2.547 22 c HA 0.548 5.118 4.570 -0.000 0.000 0.327 22 c C -0.009 174.224 174.090 0.238 0.000 1.076 22 c CA -0.540 55.949 56.329 0.267 0.000 1.390 22 c CB -1.007 41.593 42.510 0.149 0.000 1.918 22 c HN 0.935 nan 8.230 nan 0.000 0.438 23 T N 5.732 120.374 114.554 0.146 0.000 2.747 23 T HA 0.427 4.777 4.350 -0.000 0.000 0.301 23 T C 0.514 175.264 174.700 0.083 0.000 0.952 23 T CA -0.239 61.920 62.100 0.098 0.000 0.983 23 T CB 0.528 69.430 68.868 0.058 0.000 0.930 23 T HN 1.055 nan 8.240 nan 0.000 0.494 24 V N 0.599 120.564 119.914 0.085 0.000 3.369 24 V HA 0.936 5.056 4.120 -0.000 0.000 0.309 24 V C 0.094 176.126 176.094 -0.104 0.000 1.069 24 V CA -0.676 61.637 62.300 0.023 0.000 1.042 24 V CB 1.680 33.464 31.823 -0.064 0.000 1.192 24 V HN 0.874 nan 8.190 nan 0.000 0.447 25 S N 0.088 115.683 115.700 -0.176 0.000 2.322 25 S HA 0.517 4.987 4.470 -0.000 0.000 0.321 25 S C -0.048 174.494 174.600 -0.096 0.000 0.712 25 S CA 0.418 58.523 58.200 -0.158 0.000 0.793 25 S CB -0.090 63.063 63.200 -0.079 0.000 1.162 25 S HN 2.593 nan 8.310 nan 0.000 0.475 26 G N 2.775 111.507 108.800 -0.113 0.000 2.870 26 G HA2 0.137 4.097 3.960 -0.000 0.000 0.216 26 G HA3 0.137 4.097 3.960 -0.000 0.000 0.216 26 G C -0.375 174.558 174.900 0.054 0.000 0.973 26 G CA 0.299 45.383 45.100 -0.028 0.000 0.807 26 G HN 1.636 nan 8.290 nan 0.000 0.573 27 F N 0.754 120.647 119.950 -0.096 0.000 2.754 27 F HA 0.867 5.394 4.527 -0.000 0.000 0.320 27 F C -0.033 175.812 175.800 0.074 0.000 1.156 27 F CA -1.017 56.947 58.000 -0.060 0.000 0.950 27 F CB 0.949 39.739 39.000 -0.351 0.000 1.388 27 F HN 0.377 nan 8.300 nan 0.000 0.485 28 S N 1.425 117.328 115.700 0.338 0.000 2.578 28 S HA 0.421 4.891 4.470 -0.000 0.000 0.283 28 S C 0.500 175.256 174.600 0.260 0.000 1.195 28 S CA -0.811 57.505 58.200 0.194 0.000 1.050 28 S CB 1.293 64.641 63.200 0.247 0.000 1.012 28 S HN 0.695 nan 8.310 nan 0.000 0.511 29 L N 2.178 123.479 121.223 0.130 0.000 2.395 29 L HA 0.058 4.398 4.340 -0.000 0.000 0.218 29 L C 2.484 179.567 176.870 0.355 0.000 1.130 29 L CA 1.542 56.556 54.840 0.290 0.000 0.826 29 L CB -2.805 39.325 42.059 0.119 0.000 0.941 29 L HN 1.016 nan 8.230 nan 0.000 0.451 30 T N -3.059 111.643 114.554 0.247 0.000 2.983 30 T HA 0.062 4.412 4.350 -0.000 0.000 0.250 30 T C 1.613 176.419 174.700 0.175 0.000 1.037 30 T CA 0.748 62.967 62.100 0.200 0.000 1.142 30 T CB -0.329 68.610 68.868 0.118 0.000 0.876 30 T HN 0.250 nan 8.240 nan 0.000 0.455 31 G N 0.052 108.927 108.800 0.125 0.000 3.383 31 G HA2 0.433 4.393 3.960 -0.000 0.000 0.251 31 G HA3 0.433 4.393 3.960 -0.000 0.000 0.251 31 G C -0.794 173.942 174.900 -0.273 0.000 1.203 31 G CA -0.317 44.742 45.100 -0.069 0.000 0.852 31 G HN 0.482 nan 8.290 nan 0.000 0.531 32 Y N -1.113 119.326 120.300 0.232 0.000 2.513 32 Y HA 0.555 5.105 4.550 -0.000 0.000 0.340 32 Y C 0.487 176.468 175.900 0.135 0.000 1.055 32 Y CA -1.255 56.948 58.100 0.171 0.000 1.020 32 Y CB 1.863 40.448 38.460 0.209 0.000 1.301 32 Y HN 0.104 nan 8.280 nan 0.000 0.453 33 G N 1.091 109.995 108.800 0.174 0.000 2.389 33 G HA2 0.561 4.521 3.960 -0.000 0.000 0.317 33 G HA3 0.561 4.521 3.960 -0.000 0.000 0.317 33 G C -1.567 173.160 174.900 -0.288 0.000 1.137 33 G CA -0.633 44.404 45.100 -0.105 0.000 0.870 33 G HN 0.399 nan 8.290 nan 0.000 0.496 34 V N 2.944 122.586 119.914 -0.453 0.000 2.407 34 V HA 0.295 4.415 4.120 -0.000 0.000 0.291 34 V C -0.121 175.688 176.094 -0.475 0.000 1.018 34 V CA -1.122 60.822 62.300 -0.594 0.000 0.842 34 V CB 1.168 32.370 31.823 -1.036 0.000 0.996 34 V HN 0.703 nan 8.190 nan 0.000 0.426 35 N N 3.084 121.505 118.700 -0.465 0.000 2.498 35 N HA 0.418 5.158 4.740 -0.000 0.000 0.287 35 N C -1.440 173.834 175.510 -0.393 0.000 1.097 35 N CA -0.364 52.489 53.050 -0.329 0.000 0.973 35 N CB 1.871 40.224 38.487 -0.224 0.000 1.153 35 N HN 0.595 nan 8.380 nan 0.000 0.472 36 W N 1.914 123.019 121.300 -0.324 0.000 2.424 36 W HA 0.403 5.063 4.660 -0.000 0.000 0.318 36 W C -0.253 176.169 176.519 -0.162 0.000 1.016 36 W CA -0.655 56.575 57.345 -0.192 0.000 1.268 36 W CB 1.195 30.574 29.460 -0.136 0.000 1.297 36 W HN 0.046 nan 8.180 nan 0.000 0.428 37 V N 5.758 125.817 119.914 0.240 0.000 2.680 37 V HA 0.802 4.922 4.120 -0.000 0.000 0.309 37 V C -0.386 175.918 176.094 0.348 0.000 1.052 37 V CA -0.914 61.563 62.300 0.295 0.000 0.908 37 V CB 1.548 33.603 31.823 0.387 0.000 1.001 37 V HN 0.667 nan 8.190 nan 0.000 0.431 38 R N 4.022 124.617 120.500 0.158 0.000 2.930 38 R HA 0.779 5.119 4.340 -0.000 0.000 0.257 38 R C -1.032 175.236 176.300 -0.052 0.000 1.107 38 R CA -0.875 55.131 56.100 -0.157 0.000 0.999 38 R CB 1.657 31.609 30.300 -0.581 0.000 1.209 38 R HN 0.747 nan 8.270 nan 0.000 0.486 39 Q N 1.488 121.191 119.800 -0.162 0.000 2.795 39 Q HA 0.227 4.567 4.340 -0.000 0.000 0.220 39 Q C -2.697 173.250 176.000 -0.089 0.000 0.795 39 Q CA -1.729 54.047 55.803 -0.045 0.000 0.875 39 Q CB 2.307 31.088 28.738 0.071 0.000 1.467 39 Q HN 0.587 nan 8.270 nan 0.000 0.449 40 P HA 0.092 nan 4.420 nan 0.000 0.264 40 P C -2.456 174.825 177.300 -0.032 0.000 1.193 40 P CA -0.682 62.381 63.100 -0.061 0.000 0.763 40 P CB 0.227 31.906 31.700 -0.036 0.000 0.810 41 P HA -0.146 nan 4.420 nan 0.000 0.257 41 P C 1.086 178.383 177.300 -0.005 0.000 1.162 41 P CA 1.497 64.589 63.100 -0.014 0.000 0.762 41 P CB -0.334 31.359 31.700 -0.013 0.000 0.753 42 G N 3.410 112.209 108.800 -0.000 0.000 2.284 42 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.247 42 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.247 42 G C 0.285 175.187 174.900 0.004 0.000 1.012 42 G CA -0.206 44.895 45.100 0.002 0.000 0.618 42 G HN 0.615 nan 8.290 nan 0.000 0.521 43 R N 0.734 121.237 120.500 0.005 0.000 2.536 43 R HA 0.568 4.908 4.340 -0.000 0.000 0.279 43 R C 1.029 177.339 176.300 0.017 0.000 1.001 43 R CA -0.170 55.936 56.100 0.010 0.000 1.027 43 R CB 1.069 31.374 30.300 0.008 0.000 1.096 43 R HN 0.286 nan 8.270 nan 0.000 0.502 44 G N 1.023 109.838 108.800 0.024 0.000 2.621 44 G HA2 0.231 4.191 3.960 -0.000 0.000 0.271 44 G HA3 0.231 4.191 3.960 -0.000 0.000 0.271 44 G C -0.480 174.456 174.900 0.059 0.000 1.236 44 G CA -0.673 44.448 45.100 0.036 0.000 0.958 44 G HN 0.189 nan 8.290 nan 0.000 0.512 45 L N 0.628 121.901 121.223 0.083 0.000 2.490 45 L HA 0.229 4.569 4.340 -0.000 0.000 0.274 45 L C 0.770 177.732 176.870 0.154 0.000 1.201 45 L CA 0.287 55.211 54.840 0.141 0.000 0.869 45 L CB 0.627 42.782 42.059 0.161 0.000 1.123 45 L HN 0.781 nan 8.230 nan 0.000 0.484 46 E N 2.627 122.933 120.200 0.178 0.000 2.292 46 E HA 0.188 4.538 4.350 -0.000 0.000 0.272 46 E C -1.540 175.226 176.600 0.277 0.000 0.881 46 E CA -0.935 55.584 56.400 0.198 0.000 0.754 46 E CB 0.808 30.588 29.700 0.134 0.000 1.201 46 E HN 0.431 nan 8.360 nan 0.000 0.425 47 W N 5.533 126.896 121.300 0.105 0.000 2.485 47 W HA 0.272 4.931 4.660 -0.000 0.000 0.315 47 W C 0.021 176.613 176.519 0.121 0.000 1.304 47 W CA -0.332 57.078 57.345 0.109 0.000 1.345 47 W CB 0.375 29.882 29.460 0.078 0.000 1.368 47 W HN 0.742 nan 8.180 nan 0.000 0.497 48 I N 4.476 124.932 120.570 -0.190 0.000 2.162 48 I HA 0.149 4.319 4.170 -0.000 0.000 0.238 48 I C 1.738 177.526 176.117 -0.548 0.000 1.076 48 I CA 1.808 62.984 61.300 -0.206 0.000 1.353 48 I CB -0.721 37.239 38.000 -0.067 0.000 1.063 48 I HN 0.556 nan 8.210 nan 0.000 0.408 49 G N -0.341 107.843 108.800 -1.026 0.000 2.393 49 G HA2 0.572 4.532 3.960 -0.000 0.000 0.264 49 G HA3 0.572 4.532 3.960 -0.000 0.000 0.264 49 G C -1.498 172.888 174.900 -0.858 0.000 1.221 49 G CA -0.206 44.176 45.100 -1.197 0.000 0.912 49 G HN 0.109 nan 8.290 nan 0.000 0.483 50 M N -0.799 118.545 119.600 -0.426 0.000 2.389 50 M HA 0.705 5.185 4.480 -0.000 0.000 0.291 50 M C -1.938 174.142 176.300 -0.365 0.000 1.128 50 M CA -0.802 54.304 55.300 -0.323 0.000 0.942 50 M CB 2.115 34.515 32.600 -0.333 0.000 1.783 50 M HN 0.709 nan 8.290 nan 0.000 0.501 51 I N 2.270 122.679 120.570 -0.268 0.000 2.493 51 I HA 0.711 4.881 4.170 -0.000 0.000 0.298 51 I C -1.428 174.538 176.117 -0.252 0.000 0.998 51 I CA -0.462 60.745 61.300 -0.155 0.000 1.137 51 I CB 1.362 39.446 38.000 0.140 0.000 1.310 51 I HN 0.918 nan 8.210 nan 0.000 0.445 52 W N 4.168 125.525 121.300 0.096 0.000 2.415 52 W HA 0.472 5.132 4.660 -0.000 0.000 0.355 52 W C 1.516 178.137 176.519 0.171 0.000 1.161 52 W CA -0.494 56.910 57.345 0.098 0.000 1.315 52 W CB 0.746 30.240 29.460 0.056 0.000 1.261 52 W HN 0.604 nan 8.180 nan 0.000 0.636 53 G N 0.336 109.402 108.800 0.444 0.000 2.564 53 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.216 53 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.216 53 G C 0.819 175.873 174.900 0.257 0.000 1.124 53 G CA 1.287 46.596 45.100 0.347 0.000 0.764 53 G HN 0.589 nan 8.290 nan 0.000 0.550 54 D N -1.754 118.803 120.400 0.262 0.000 2.398 54 D HA 0.230 4.870 4.640 -0.000 0.000 0.210 54 D C 1.656 178.055 176.300 0.164 0.000 1.094 54 D CA 0.653 54.752 54.000 0.165 0.000 0.839 54 D CB -0.241 40.615 40.800 0.093 0.000 0.963 54 D HN 0.373 nan 8.370 nan 0.000 0.506 55 G N 0.221 109.158 108.800 0.227 0.000 2.241 55 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.244 55 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.244 55 G C 0.341 175.359 174.900 0.197 0.000 0.998 55 G CA -0.028 45.186 45.100 0.191 0.000 0.621 55 G HN 0.423 nan 8.290 nan 0.000 0.519 56 N N 1.569 120.413 118.700 0.241 0.000 2.415 56 N HA 0.484 5.224 4.740 -0.000 0.000 0.248 56 N C 0.430 176.142 175.510 0.336 0.000 1.271 56 N CA 1.524 54.720 53.050 0.245 0.000 0.913 56 N CB 0.965 39.573 38.487 0.202 0.000 1.129 56 N HN 0.793 nan 8.380 nan 0.000 0.444 57 T N -2.203 112.440 114.554 0.148 0.000 2.889 57 T HA 0.312 4.662 4.350 -0.000 0.000 0.315 57 T C -1.454 173.102 174.700 -0.240 0.000 1.291 57 T CA -1.022 61.033 62.100 -0.075 0.000 1.028 57 T CB 1.978 70.677 68.868 -0.281 0.000 1.235 57 T HN 0.160 nan 8.240 nan 0.000 0.491 58 D N 1.857 122.106 120.400 -0.251 0.000 2.414 58 D HA 0.366 5.006 4.640 -0.000 0.000 0.232 58 D C -0.793 175.344 176.300 -0.271 0.000 1.070 58 D CA -0.122 53.798 54.000 -0.133 0.000 0.839 58 D CB 1.033 41.971 40.800 0.229 0.000 1.079 58 D HN 0.411 nan 8.370 nan 0.000 0.521 59 Y N 0.976 121.316 120.300 0.065 0.000 2.374 59 Y HA 0.172 4.722 4.550 -0.000 0.000 0.322 59 Y C 1.066 177.022 175.900 0.093 0.000 1.275 59 Y CA -1.358 56.734 58.100 -0.013 0.000 1.307 59 Y CB 0.572 39.025 38.460 -0.013 0.000 1.282 59 Y HN 0.250 nan 8.280 nan 0.000 0.509 60 N N -0.288 118.564 118.700 0.253 0.000 2.500 60 N HA 0.105 4.845 4.740 -0.000 0.000 0.236 60 N C 0.405 176.026 175.510 0.186 0.000 1.022 60 N CA 0.109 53.322 53.050 0.272 0.000 0.935 60 N CB 0.656 39.299 38.487 0.260 0.000 1.147 60 N HN 0.565 nan 8.380 nan 0.000 0.512 61 S N 2.151 117.959 115.700 0.180 0.000 2.476 61 S HA -0.372 4.098 4.470 -0.000 0.000 0.266 61 S C 1.598 176.248 174.600 0.084 0.000 1.055 61 S CA 1.459 59.734 58.200 0.126 0.000 1.010 61 S CB -0.694 62.572 63.200 0.110 0.000 0.777 61 S HN 0.724 nan 8.310 nan 0.000 0.497 62 A N 1.056 123.923 122.820 0.079 0.000 1.943 62 A HA 0.427 4.747 4.320 -0.000 0.000 0.213 62 A C 1.998 179.594 177.584 0.021 0.000 1.181 62 A CA 0.731 52.798 52.037 0.049 0.000 0.653 62 A CB -0.287 18.746 19.000 0.055 0.000 0.833 62 A HN 0.493 nan 8.150 nan 0.000 0.451 63 L N 0.177 121.407 121.223 0.012 0.000 2.607 63 L HA 0.064 4.404 4.340 -0.000 0.000 0.228 63 L C 2.116 178.911 176.870 -0.126 0.000 1.123 63 L CA 0.642 55.447 54.840 -0.058 0.000 0.890 63 L CB -0.091 41.921 42.059 -0.078 0.000 1.103 63 L HN 0.491 nan 8.230 nan 0.000 0.468 64 K N 0.061 120.441 120.400 -0.033 0.000 2.063 64 K HA -0.125 4.195 4.320 -0.000 0.000 0.208 64 K C 1.848 178.397 176.600 -0.085 0.000 1.048 64 K CA 1.780 58.048 56.287 -0.031 0.000 0.928 64 K CB -0.572 32.022 32.500 0.157 0.000 0.713 64 K HN 0.138 nan 8.250 nan 0.000 0.442 65 S N 1.360 117.034 115.700 -0.044 0.000 2.440 65 S HA -0.150 4.320 4.470 -0.000 0.000 0.240 65 S C 1.495 176.047 174.600 -0.080 0.000 1.014 65 S CA 1.676 59.851 58.200 -0.042 0.000 0.980 65 S CB -0.341 62.846 63.200 -0.021 0.000 0.775 65 S HN 0.647 nan 8.310 nan 0.000 0.499 66 R N -0.887 119.533 120.500 -0.134 0.000 2.532 66 R HA 0.409 4.749 4.340 -0.000 0.000 0.312 66 R C -0.034 176.125 176.300 -0.235 0.000 0.923 66 R CA -0.176 55.832 56.100 -0.153 0.000 1.115 66 R CB -0.078 30.157 30.300 -0.108 0.000 1.703 66 R HN 0.198 nan 8.270 nan 0.000 0.498 67 V N 1.873 121.568 119.914 -0.365 0.000 3.036 67 V HA 0.592 4.712 4.120 -0.000 0.000 0.308 67 V C -0.578 175.157 176.094 -0.598 0.000 1.070 67 V CA 0.606 62.618 62.300 -0.481 0.000 1.056 67 V CB 1.811 33.297 31.823 -0.561 0.000 1.084 67 V HN 0.414 nan 8.190 nan 0.000 0.471 68 T N 5.176 119.462 114.554 -0.448 0.000 3.395 68 T HA 0.539 4.889 4.350 -0.000 0.000 0.330 68 T C -1.183 173.446 174.700 -0.120 0.000 1.076 68 T CA -0.633 61.323 62.100 -0.240 0.000 1.070 68 T CB 0.883 69.666 68.868 -0.142 0.000 1.119 68 T HN 0.616 nan 8.240 nan 0.000 0.462 69 M N 4.699 124.350 119.600 0.085 0.000 2.311 69 M HA 0.646 5.126 4.480 -0.000 0.000 0.325 69 M C -0.759 175.612 176.300 0.119 0.000 1.061 69 M CA -0.580 54.759 55.300 0.066 0.000 0.957 69 M CB 1.964 34.648 32.600 0.139 0.000 1.646 69 M HN 0.489 nan 8.290 nan 0.000 0.434 70 L N 2.055 123.339 121.223 0.103 0.000 2.235 70 L HA 0.781 5.120 4.340 -0.000 0.000 0.260 70 L C -0.670 176.289 176.870 0.150 0.000 1.025 70 L CA -1.143 53.759 54.840 0.103 0.000 0.836 70 L CB 2.239 44.320 42.059 0.036 0.000 1.395 70 L HN 0.625 nan 8.230 nan 0.000 0.443 71 K N -1.103 119.321 120.400 0.040 0.000 2.523 71 K HA 0.364 4.684 4.320 -0.000 0.000 0.257 71 K C -1.661 174.821 176.600 -0.197 0.000 0.932 71 K CA -0.711 55.477 56.287 -0.165 0.000 0.812 71 K CB 2.414 34.834 32.500 -0.134 0.000 1.326 71 K HN 0.354 nan 8.250 nan 0.000 0.433 72 D N 3.692 123.910 120.400 -0.304 0.000 2.458 72 D HA 0.031 4.671 4.640 -0.000 0.000 0.258 72 D C 0.755 176.923 176.300 -0.221 0.000 1.134 72 D CA -0.094 53.791 54.000 -0.192 0.000 0.915 72 D CB 1.407 42.122 40.800 -0.143 0.000 1.028 72 D HN 0.837 nan 8.370 nan 0.000 0.508 73 T N -0.415 114.038 114.554 -0.170 0.000 2.684 73 T HA -0.270 4.080 4.350 -0.000 0.000 0.267 73 T C 1.525 176.156 174.700 -0.114 0.000 1.032 73 T CA 1.783 63.804 62.100 -0.131 0.000 1.155 73 T CB -0.318 68.512 68.868 -0.063 0.000 0.857 73 T HN 0.226 nan 8.240 nan 0.000 0.457 74 S N 0.810 116.453 115.700 -0.094 0.000 2.786 74 S HA 0.290 4.760 4.470 -0.000 0.000 0.223 74 S C 0.872 175.425 174.600 -0.078 0.000 0.956 74 S CA -0.215 57.941 58.200 -0.073 0.000 0.961 74 S CB -0.231 62.937 63.200 -0.054 0.000 0.784 74 S HN 0.709 nan 8.310 nan 0.000 0.519 75 K N 0.728 121.064 120.400 -0.106 0.000 2.744 75 K HA 0.145 4.465 4.320 -0.000 0.000 0.165 75 K C -0.752 175.780 176.600 -0.113 0.000 1.171 75 K CA -0.322 55.910 56.287 -0.093 0.000 1.150 75 K CB 0.316 32.768 32.500 -0.080 0.000 0.862 75 K HN 0.083 nan 8.250 nan 0.000 0.460 76 N N 2.163 120.772 118.700 -0.151 0.000 2.696 76 N HA -0.243 4.497 4.740 -0.000 0.000 0.249 76 N C -0.598 174.825 175.510 -0.145 0.000 1.090 76 N CA 1.582 54.533 53.050 -0.165 0.000 0.716 76 N CB -1.389 37.022 38.487 -0.126 0.000 1.020 76 N HN 0.693 nan 8.380 nan 0.000 0.548 77 Q N -1.449 118.201 119.800 -0.249 0.000 2.421 77 Q HA 0.739 5.079 4.340 -0.000 0.000 0.280 77 Q C -1.355 174.409 176.000 -0.393 0.000 1.085 77 Q CA -0.891 54.820 55.803 -0.153 0.000 0.807 77 Q CB 1.375 30.094 28.738 -0.032 0.000 1.405 77 Q HN -0.014 nan 8.270 nan 0.000 0.419 78 F N 0.334 120.360 119.950 0.126 0.000 2.532 78 F HA 0.584 5.111 4.527 -0.000 0.000 0.321 78 F C -0.285 175.671 175.800 0.260 0.000 1.089 78 F CA -0.644 57.475 58.000 0.199 0.000 0.926 78 F CB 2.676 41.839 39.000 0.270 0.000 1.168 78 F HN 0.543 nan 8.300 nan 0.000 0.459 79 S N 3.762 119.642 115.700 0.301 0.000 2.532 79 S HA 0.702 5.172 4.470 -0.000 0.000 0.301 79 S C -1.401 173.150 174.600 -0.082 0.000 1.083 79 S CA -0.740 57.524 58.200 0.106 0.000 1.025 79 S CB 1.946 65.154 63.200 0.013 0.000 1.056 79 S HN 0.576 nan 8.310 nan 0.000 0.494 80 L N 3.165 124.147 121.223 -0.401 0.000 2.410 80 L HA 0.674 5.014 4.340 -0.000 0.000 0.270 80 L C -1.012 175.544 176.870 -0.522 0.000 0.983 80 L CA -0.547 53.849 54.840 -0.740 0.000 0.822 80 L CB 1.767 42.803 42.059 -1.706 0.000 1.285 80 L HN 0.928 nan 8.230 nan 0.000 0.409 81 R N 4.878 125.130 120.500 -0.413 0.000 2.483 81 R HA 0.584 4.924 4.340 -0.000 0.000 0.303 81 R C -2.141 173.971 176.300 -0.313 0.000 0.987 81 R CA -0.630 55.279 56.100 -0.318 0.000 0.881 81 R CB 1.878 32.049 30.300 -0.215 0.000 1.177 81 R HN 0.601 nan 8.270 nan 0.000 0.451 82 L N 2.256 123.296 121.223 -0.305 0.000 2.352 82 L HA 0.609 4.949 4.340 -0.000 0.000 0.269 82 L C -0.789 175.976 176.870 -0.174 0.000 1.034 82 L CA 0.011 54.707 54.840 -0.240 0.000 0.806 82 L CB 2.295 44.217 42.059 -0.228 0.000 1.244 82 L HN 0.788 nan 8.230 nan 0.000 0.447 83 S N 0.208 115.828 115.700 -0.134 0.000 2.599 83 S HA 0.487 4.957 4.470 -0.000 0.000 0.287 83 S C -0.274 174.282 174.600 -0.072 0.000 1.105 83 S CA -0.529 57.610 58.200 -0.100 0.000 0.899 83 S CB 1.737 64.880 63.200 -0.096 0.000 1.100 83 S HN 0.612 nan 8.310 nan 0.000 0.482 84 S N 0.205 115.870 115.700 -0.058 0.000 3.549 84 S HA -0.130 4.340 4.470 -0.000 0.000 0.366 84 S C 0.221 174.799 174.600 -0.037 0.000 1.012 84 S CA 0.281 58.456 58.200 -0.042 0.000 1.141 84 S CB -1.530 61.648 63.200 -0.037 0.000 0.910 84 S HN 0.672 nan 8.310 nan 0.000 0.471 85 V N 1.687 121.576 119.914 -0.042 0.000 2.928 85 V HA 0.353 4.473 4.120 -0.000 0.000 0.307 85 V C 1.050 177.134 176.094 -0.016 0.000 1.105 85 V CA 1.484 63.765 62.300 -0.031 0.000 1.223 85 V CB 1.285 33.084 31.823 -0.040 0.000 0.930 85 V HN 0.834 nan 8.190 nan 0.000 0.499 86 T N 2.113 116.665 114.554 -0.004 0.000 2.778 86 T HA 0.635 4.985 4.350 -0.000 0.000 0.293 86 T C 0.751 175.456 174.700 0.007 0.000 1.144 86 T CA -0.150 61.949 62.100 -0.001 0.000 1.010 86 T CB 1.588 70.455 68.868 -0.001 0.000 1.325 86 T HN 0.933 nan 8.240 nan 0.000 0.515 87 A N 0.130 122.954 122.820 0.006 0.000 2.131 87 A HA 0.297 4.617 4.320 -0.000 0.000 0.220 87 A C 2.307 179.898 177.584 0.013 0.000 1.158 87 A CA 1.721 53.764 52.037 0.010 0.000 0.665 87 A CB -1.398 17.606 19.000 0.006 0.000 0.795 87 A HN 1.383 nan 8.150 nan 0.000 0.460 88 A N -0.789 122.039 122.820 0.012 0.000 2.209 88 A HA -0.003 4.317 4.320 -0.000 0.000 0.212 88 A C 1.265 178.862 177.584 0.021 0.000 1.158 88 A CA 1.222 53.267 52.037 0.014 0.000 0.742 88 A CB -0.153 18.854 19.000 0.012 0.000 0.790 88 A HN 0.456 nan 8.150 nan 0.000 0.472 89 D N -1.025 119.396 120.400 0.035 0.000 2.398 89 D HA 0.037 4.677 4.640 -0.000 0.000 0.210 89 D C 0.469 176.825 176.300 0.094 0.000 1.094 89 D CA 0.339 54.383 54.000 0.073 0.000 0.839 89 D CB 0.158 41.007 40.800 0.082 0.000 0.963 89 D HN 0.269 nan 8.370 nan 0.000 0.506 90 T N 0.759 115.344 114.554 0.051 0.000 2.817 90 T HA 0.431 4.780 4.350 -0.000 0.000 0.295 90 T C -0.235 174.468 174.700 0.005 0.000 0.958 90 T CA -0.077 62.052 62.100 0.048 0.000 1.157 90 T CB 0.179 69.063 68.868 0.027 0.000 0.898 90 T HN 0.179 nan 8.240 nan 0.000 0.536 91 A N 4.108 126.924 122.820 -0.007 0.000 2.456 91 A HA 0.552 4.872 4.320 -0.000 0.000 0.294 91 A C -1.197 176.276 177.584 -0.186 0.000 1.057 91 A CA -0.752 51.204 52.037 -0.136 0.000 0.623 91 A CB 0.743 19.588 19.000 -0.258 0.000 1.338 91 A HN 0.677 nan 8.150 nan 0.000 0.464 92 V N 1.350 121.098 119.914 -0.277 0.000 2.385 92 V HA 0.398 4.517 4.120 -0.000 0.000 0.269 92 V C -0.988 174.777 176.094 -0.548 0.000 1.043 92 V CA 0.034 62.142 62.300 -0.321 0.000 0.906 92 V CB 0.141 31.763 31.823 -0.336 0.000 0.995 92 V HN 0.623 nan 8.190 nan 0.000 0.467 93 Y N 4.541 124.714 120.300 -0.211 0.000 2.308 93 Y HA 0.583 5.133 4.550 -0.000 0.000 0.329 93 Y C -0.308 175.544 175.900 -0.080 0.000 1.111 93 Y CA -0.204 57.874 58.100 -0.035 0.000 1.179 93 Y CB 1.213 39.761 38.460 0.147 0.000 1.201 93 Y HN 0.514 nan 8.280 nan 0.000 0.483 94 Y N 1.571 122.105 120.300 0.390 0.000 2.425 94 Y HA 0.521 5.071 4.550 -0.000 0.000 0.344 94 Y C -0.224 175.584 175.900 -0.154 0.000 0.969 94 Y CA -1.803 56.415 58.100 0.198 0.000 1.052 94 Y CB 1.490 40.160 38.460 0.350 0.000 1.215 94 Y HN 0.731 nan 8.280 nan 0.000 0.451 95 c N 1.050 119.435 118.600 -0.358 0.000 2.456 95 c HA 1.049 5.619 4.570 -0.000 0.000 0.325 95 c C -0.238 173.498 174.090 -0.590 0.000 1.217 95 c CA -0.696 55.017 56.329 -1.028 0.000 1.687 95 c CB 0.348 41.921 42.510 -1.561 0.000 2.270 95 c HN 1.081 nan 8.230 nan 0.000 0.499 96 A N 3.024 125.410 122.820 -0.723 0.000 2.572 96 A HA 0.821 5.141 4.320 -0.000 0.000 0.295 96 A C -0.867 176.347 177.584 -0.617 0.000 1.072 96 A CA -0.651 50.943 52.037 -0.737 0.000 0.691 96 A CB 1.195 19.322 19.000 -1.456 0.000 1.291 96 A HN 1.026 nan 8.150 nan 0.000 0.404 97 R N 1.104 121.299 120.500 -0.508 0.000 2.265 97 R HA 0.311 4.651 4.340 -0.000 0.000 0.314 97 R C -0.366 175.700 176.300 -0.389 0.000 1.053 97 R CA -0.148 55.642 56.100 -0.517 0.000 0.931 97 R CB 0.656 30.504 30.300 -0.754 0.000 1.024 97 R HN 0.826 nan 8.270 nan 0.000 0.457 98 E N 4.569 124.584 120.200 -0.308 0.000 2.167 98 E HA 0.095 4.445 4.350 -0.000 0.000 0.284 98 E C -0.909 175.657 176.600 -0.057 0.000 1.016 98 E CA -0.420 55.871 56.400 -0.182 0.000 0.817 98 E CB 0.778 30.371 29.700 -0.179 0.000 1.080 98 E HN 0.396 nan 8.360 nan 0.000 0.397 99 R N 4.932 125.431 120.500 -0.001 0.000 2.545 99 R HA 0.118 4.458 4.340 -0.000 0.000 0.289 99 R C -1.187 175.186 176.300 0.122 0.000 1.327 99 R CA -0.204 55.974 56.100 0.130 0.000 1.040 99 R CB 0.405 30.805 30.300 0.166 0.000 1.176 99 R HN 0.791 nan 8.270 nan 0.000 0.518 100 D N 4.183 124.662 120.400 0.132 0.000 2.786 100 D HA -0.194 4.446 4.640 -0.000 0.000 0.243 100 D C -0.841 175.657 176.300 0.330 0.000 1.084 100 D CA 1.082 55.214 54.000 0.220 0.000 0.731 100 D CB -0.530 40.378 40.800 0.179 0.000 1.079 100 D HN 0.800 nan 8.370 nan 0.000 0.435 101 Y N -2.927 117.392 120.300 0.031 0.000 4.668 101 Y HA -0.356 4.194 4.550 -0.000 0.000 0.234 101 Y C 0.804 176.701 175.900 -0.005 0.000 1.056 101 Y CA 1.604 59.710 58.100 0.010 0.000 2.025 101 Y CB -1.440 37.024 38.460 0.006 0.000 1.613 101 Y HN 0.327 nan 8.280 nan 0.000 0.653 102 R N -0.105 120.450 120.500 0.090 0.000 2.771 102 R HA 0.752 5.092 4.340 -0.000 0.000 0.274 102 R C -1.120 175.169 176.300 -0.017 0.000 0.987 102 R CA -0.968 55.161 56.100 0.049 0.000 0.908 102 R CB 1.359 31.689 30.300 0.049 0.000 1.213 102 R HN 0.078 nan 8.270 nan 0.000 0.468 103 L N 3.066 124.277 121.223 -0.020 0.000 2.314 103 L HA 0.248 4.588 4.340 -0.000 0.000 0.275 103 L C 0.125 176.964 176.870 -0.051 0.000 1.068 103 L CA -0.438 54.302 54.840 -0.165 0.000 0.894 103 L CB 0.716 42.547 42.059 -0.380 0.000 1.275 103 L HN 0.799 nan 8.230 nan 0.000 0.432 104 D N 0.799 121.138 120.400 -0.102 0.000 2.183 104 D HA -0.148 4.492 4.640 -0.000 0.000 0.203 104 D C -0.078 176.007 176.300 -0.357 0.000 0.969 104 D CA 1.135 55.019 54.000 -0.194 0.000 0.842 104 D CB -0.038 40.631 40.800 -0.219 0.000 0.957 104 D HN 0.246 nan 8.370 nan 0.000 0.484 105 Y N -1.021 119.218 120.300 -0.102 0.000 2.338 105 Y HA 0.422 4.971 4.550 -0.000 0.000 0.333 105 Y C -0.806 175.038 175.900 -0.094 0.000 0.968 105 Y CA -1.279 56.798 58.100 -0.039 0.000 1.123 105 Y CB 1.226 39.606 38.460 -0.133 0.000 1.165 105 Y HN -0.210 nan 8.280 nan 0.000 0.452 106 W N 1.346 122.625 121.300 -0.035 0.000 2.647 106 W HA 0.724 5.384 4.660 -0.000 0.000 0.353 106 W C 0.469 176.975 176.519 -0.022 0.000 1.080 106 W CA -0.949 56.342 57.345 -0.089 0.000 1.208 106 W CB 1.348 30.689 29.460 -0.199 0.000 1.396 106 W HN 0.652 nan 8.180 nan 0.000 0.573 107 G N 0.237 109.182 108.800 0.241 0.000 2.535 107 G HA2 0.413 4.373 3.960 -0.000 0.000 0.303 107 G HA3 0.413 4.373 3.960 -0.000 0.000 0.303 107 G C -1.276 173.807 174.900 0.305 0.000 1.237 107 G CA -0.739 44.486 45.100 0.208 0.000 0.986 107 G HN 0.440 nan 8.290 nan 0.000 0.494 108 Q N 0.301 120.261 119.800 0.265 0.000 2.509 108 Q HA 0.468 4.808 4.340 -0.000 0.000 0.236 108 Q C 0.821 177.017 176.000 0.326 0.000 1.073 108 Q CA -0.509 55.487 55.803 0.322 0.000 0.867 108 Q CB 0.086 28.935 28.738 0.185 0.000 1.181 108 Q HN 0.797 nan 8.270 nan 0.000 0.526 109 G N 1.955 111.038 108.800 0.471 0.000 3.185 109 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.230 109 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.230 109 G C -0.234 174.675 174.900 0.014 0.000 1.240 109 G CA 0.243 45.368 45.100 0.041 0.000 0.859 109 G HN 0.703 nan 8.290 nan 0.000 0.589 110 S N 1.163 116.890 115.700 0.044 0.000 2.454 110 S HA 0.530 5.000 4.470 -0.000 0.000 0.306 110 S C -0.055 174.583 174.600 0.063 0.000 1.100 110 S CA -1.079 57.160 58.200 0.064 0.000 1.087 110 S CB 1.812 65.070 63.200 0.098 0.000 1.019 110 S HN 0.801 nan 8.310 nan 0.000 0.480 111 L N 3.946 125.189 121.223 0.034 0.000 2.426 111 L HA 0.532 4.872 4.340 -0.000 0.000 0.271 111 L C -1.198 175.719 176.870 0.078 0.000 1.169 111 L CA 0.029 54.890 54.840 0.034 0.000 0.836 111 L CB 0.981 43.047 42.059 0.012 0.000 1.112 111 L HN 0.700 nan 8.230 nan 0.000 0.465 112 V N 4.246 124.227 119.914 0.112 0.000 2.525 112 V HA 0.394 4.514 4.120 -0.000 0.000 0.299 112 V C -0.243 175.898 176.094 0.079 0.000 1.034 112 V CA -0.505 61.860 62.300 0.108 0.000 0.863 112 V CB 2.274 34.198 31.823 0.168 0.000 0.999 112 V HN 0.917 nan 8.190 nan 0.000 0.423 113 T N 4.272 118.853 114.554 0.044 0.000 2.791 113 T HA 0.498 4.848 4.350 -0.000 0.000 0.288 113 T C -0.257 174.456 174.700 0.022 0.000 0.999 113 T CA -0.464 61.655 62.100 0.031 0.000 0.952 113 T CB 1.458 70.338 68.868 0.019 0.000 0.938 113 T HN 0.645 nan 8.240 nan 0.000 0.444 114 V N 1.183 121.110 119.914 0.022 0.000 2.567 114 V HA 0.942 5.062 4.120 -0.000 0.000 0.289 114 V C 0.061 176.159 176.094 0.007 0.000 1.049 114 V CA -0.330 61.977 62.300 0.011 0.000 0.969 114 V CB 1.187 33.017 31.823 0.011 0.000 0.995 114 V HN 0.886 nan 8.190 nan 0.000 0.471 115 S N 1.988 117.689 115.700 0.002 0.000 2.751 115 S HA 0.339 4.808 4.470 -0.000 0.000 0.289 115 S C -0.364 174.235 174.600 -0.002 0.000 0.965 115 S CA -0.514 57.687 58.200 0.001 0.000 0.855 115 S CB 1.516 64.717 63.200 0.003 0.000 1.068 115 S HN 1.116 nan 8.310 nan 0.000 0.462 116 S N 0.000 115.699 115.700 -0.002 0.000 2.498 116 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 116 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 116 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 116 S HN 0.000 nan 8.310 nan 0.000 0.517