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 2g0j_1_A DATA FIRST_RESID -2 DATA SEQUENCE RGSMIQATFI RRKGILESVE LTGHAGSGEY GFDIVCAAVS TLSMNLVNAL DATA SEQUENCE EVLADCTVSL QMDEFDGGYM KIDLSYITNK SDEKVQLLFE AFLLGITNLA DATA SEQUENCE ENSPEFVTAK IMTQ 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 R HA 0.000 nan 4.340 nan 0.000 0.208 -2 R C 0.000 176.250 176.300 -0.084 0.000 0.893 -2 R CA 0.000 56.058 56.100 -0.070 0.000 0.921 -2 R CB 0.000 30.278 30.300 -0.036 0.000 0.687 -1 G N 1.063 109.814 108.800 -0.082 0.000 2.142 -1 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.225 -1 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.225 -1 G C -0.367 174.470 174.900 -0.103 0.000 1.015 -1 G CA 0.250 45.310 45.100 -0.067 0.000 0.716 -1 G HN 0.430 nan 8.290 nan 0.000 0.508 0 S N -0.073 115.513 115.700 -0.189 0.000 2.457 0 S HA 0.567 5.037 4.470 -0.001 0.000 0.294 0 S C 0.121 174.718 174.600 -0.004 0.000 1.201 0 S CA 0.688 58.648 58.200 -0.401 0.000 1.112 0 S CB 0.898 63.627 63.200 -0.786 0.000 1.018 0 S HN 0.696 nan 8.310 nan 0.000 0.511 1 M N 4.613 124.288 119.600 0.125 0.000 2.325 1 M HA 0.509 4.989 4.480 -0.001 0.000 0.285 1 M C -2.001 174.476 176.300 0.295 0.000 1.119 1 M CA -0.186 55.268 55.300 0.256 0.000 0.959 1 M CB 1.261 33.935 32.600 0.123 0.000 1.737 1 M HN 0.486 nan 8.290 nan 0.000 0.486 2 I N 2.834 123.590 120.570 0.310 0.000 2.493 2 I HA 0.527 4.697 4.170 -0.001 0.000 0.298 2 I C -0.590 175.616 176.117 0.148 0.000 0.998 2 I CA -0.735 60.707 61.300 0.236 0.000 1.137 2 I CB 2.058 40.186 38.000 0.214 0.000 1.310 2 I HN 0.627 nan 8.210 nan 0.000 0.445 3 Q N 3.688 123.552 119.800 0.108 0.000 2.353 3 Q HA 0.722 5.062 4.340 -0.001 0.000 0.268 3 Q C -1.206 174.788 176.000 -0.010 0.000 1.045 3 Q CA -0.803 55.034 55.803 0.058 0.000 0.811 3 Q CB 2.425 31.199 28.738 0.061 0.000 1.305 3 Q HN 0.806 nan 8.270 nan 0.000 0.447 4 A N 2.797 125.592 122.820 -0.042 0.000 2.273 4 A HA 0.487 4.806 4.320 -0.001 0.000 0.320 4 A C -0.705 176.748 177.584 -0.219 0.000 1.358 4 A CA -0.396 51.520 52.037 -0.202 0.000 0.910 4 A CB 0.836 19.759 19.000 -0.128 0.000 1.159 4 A HN 0.621 nan 8.150 nan 0.000 0.526 5 T N 3.539 117.921 114.554 -0.286 0.000 2.781 5 T HA 0.473 4.822 4.350 -0.001 0.000 0.305 5 T C -0.803 173.743 174.700 -0.257 0.000 1.001 5 T CA 0.268 62.276 62.100 -0.153 0.000 0.950 5 T CB -0.482 68.353 68.868 -0.054 0.000 0.955 5 T HN 0.358 nan 8.240 nan 0.000 0.471 6 F N 3.179 123.131 119.950 0.004 0.000 2.415 6 F HA 0.544 5.071 4.527 -0.001 0.000 0.348 6 F C 0.497 176.274 175.800 -0.038 0.000 1.119 6 F CA -1.098 56.891 58.000 -0.019 0.000 1.069 6 F CB 0.891 39.845 39.000 -0.077 0.000 1.124 6 F HN 0.326 nan 8.300 nan 0.000 0.472 7 I N 3.906 124.553 120.570 0.128 0.000 2.404 7 I HA 0.437 4.607 4.170 -0.001 0.000 0.293 7 I C -0.323 175.803 176.117 0.015 0.000 0.992 7 I CA -0.809 60.525 61.300 0.057 0.000 1.149 7 I CB 1.938 39.960 38.000 0.037 0.000 1.315 7 I HN 0.523 nan 8.210 nan 0.000 0.446 8 R N 6.766 127.260 120.500 -0.010 0.000 2.371 8 R HA 0.404 4.744 4.340 -0.001 0.000 0.312 8 R C -0.791 175.491 176.300 -0.031 0.000 0.980 8 R CA -0.724 55.348 56.100 -0.047 0.000 0.867 8 R CB 1.070 31.328 30.300 -0.070 0.000 1.163 8 R HN 0.652 nan 8.270 nan 0.000 0.492 9 R N 4.271 124.753 120.500 -0.029 0.000 2.265 9 R HA 0.171 4.511 4.340 -0.001 0.000 0.328 9 R C -0.814 175.475 176.300 -0.020 0.000 0.969 9 R CA -0.318 55.771 56.100 -0.019 0.000 0.832 9 R CB 0.677 30.968 30.300 -0.015 0.000 1.139 9 R HN 0.768 nan 8.270 nan 0.000 0.457 10 K N 3.686 124.076 120.400 -0.017 0.000 3.353 10 K HA -0.190 4.130 4.320 -0.001 0.000 0.272 10 K C 0.497 177.084 176.600 -0.021 0.000 1.071 10 K CA 0.817 57.096 56.287 -0.014 0.000 0.789 10 K CB -1.546 30.950 32.500 -0.007 0.000 1.325 10 K HN 1.195 nan 8.250 nan 0.000 0.464 11 G N 0.136 108.919 108.800 -0.029 0.000 2.353 11 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.258 11 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.258 11 G C 0.308 175.178 174.900 -0.050 0.000 1.013 11 G CA 0.867 45.945 45.100 -0.037 0.000 0.622 11 G HN 0.906 nan 8.290 nan 0.000 0.535 12 I N -0.936 119.607 120.570 -0.046 0.000 2.493 12 I HA 0.729 4.899 4.170 -0.001 0.000 0.298 12 I C 0.524 176.587 176.117 -0.090 0.000 0.998 12 I CA -1.570 59.696 61.300 -0.056 0.000 1.137 12 I CB 1.499 39.488 38.000 -0.018 0.000 1.310 12 I HN -0.045 nan 8.210 nan 0.000 0.445 13 L N 4.820 125.934 121.223 -0.180 0.000 2.416 13 L HA 0.268 4.608 4.340 -0.001 0.000 0.272 13 L C 0.846 177.645 176.870 -0.118 0.000 1.161 13 L CA 0.233 54.868 54.840 -0.341 0.000 0.845 13 L CB 0.497 41.969 42.059 -0.978 0.000 1.119 13 L HN 0.776 nan 8.230 nan 0.000 0.464 14 E N 0.876 121.077 120.200 0.001 0.000 2.474 14 E HA 0.100 4.449 4.350 -0.001 0.000 0.215 14 E C 0.002 176.753 176.600 0.252 0.000 0.867 14 E CA 0.180 56.663 56.400 0.139 0.000 1.135 14 E CB 1.180 30.890 29.700 0.017 0.000 1.147 14 E HN 0.768 nan 8.360 nan 0.000 0.534 15 S N -0.552 115.310 115.700 0.271 0.000 2.661 15 S HA 0.634 5.104 4.470 -0.001 0.000 0.268 15 S C -1.261 173.518 174.600 0.299 0.000 1.162 15 S CA -0.762 57.600 58.200 0.269 0.000 0.817 15 S CB 2.492 65.749 63.200 0.094 0.000 1.141 15 S HN 0.000 nan 8.310 nan 0.000 0.477 16 V N -0.122 119.877 119.914 0.143 0.000 3.036 16 V HA 0.604 4.724 4.120 -0.001 0.000 0.288 16 V C -2.050 173.961 176.094 -0.140 0.000 1.407 16 V CA -0.288 61.966 62.300 -0.077 0.000 0.983 16 V CB 1.960 33.723 31.823 -0.099 0.000 1.128 16 V HN 1.081 nan 8.190 nan 0.000 0.439 17 E N 4.194 124.272 120.200 -0.203 0.000 2.199 17 E HA 0.693 5.043 4.350 -0.001 0.000 0.269 17 E C -1.615 174.863 176.600 -0.204 0.000 0.899 17 E CA -0.713 55.576 56.400 -0.185 0.000 0.772 17 E CB 2.120 31.804 29.700 -0.027 0.000 1.155 17 E HN 0.603 nan 8.360 nan 0.000 0.408 18 L N 2.514 123.578 121.223 -0.266 0.000 2.376 18 L HA 0.427 4.767 4.340 -0.001 0.000 0.275 18 L C -0.345 176.522 176.870 -0.004 0.000 0.987 18 L CA -0.374 54.353 54.840 -0.189 0.000 0.828 18 L CB 2.215 44.046 42.059 -0.380 0.000 1.249 18 L HN 0.390 nan 8.230 nan 0.000 0.409 19 T N 1.265 115.921 114.554 0.170 0.000 2.886 19 T HA 0.617 4.967 4.350 -0.001 0.000 0.292 19 T C 0.657 175.530 174.700 0.289 0.000 1.012 19 T CA 0.499 62.779 62.100 0.301 0.000 0.982 19 T CB 1.552 70.606 68.868 0.310 0.000 1.018 19 T HN 0.888 nan 8.240 nan 0.000 0.451 20 G N 3.828 112.786 108.800 0.264 0.000 2.258 20 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.233 20 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.233 20 G C 0.936 175.971 174.900 0.224 0.000 1.006 20 G CA 0.829 46.068 45.100 0.232 0.000 0.620 20 G HN 1.105 nan 8.290 nan 0.000 0.511 21 H N 0.944 120.073 119.070 0.097 0.000 2.543 21 H HA 0.488 5.044 4.556 -0.001 0.000 0.286 21 H C 1.066 176.358 175.328 -0.060 0.000 1.037 21 H CA 1.594 57.630 56.048 -0.019 0.000 1.250 21 H CB -0.579 29.159 29.762 -0.039 0.000 1.373 21 H HN 1.185 nan 8.280 nan 0.000 0.580 22 A N 0.280 122.756 122.820 -0.573 0.000 2.325 22 A HA 0.652 4.971 4.320 -0.001 0.000 0.333 22 A C 0.717 178.226 177.584 -0.125 0.000 1.155 22 A CA 0.099 51.898 52.037 -0.397 0.000 0.814 22 A CB 1.004 19.712 19.000 -0.486 0.000 1.206 22 A HN 0.915 nan 8.150 nan 0.000 0.482 23 G N -0.319 108.438 108.800 -0.071 0.000 2.655 23 G HA2 0.264 4.224 3.960 -0.001 0.000 0.680 23 G HA3 0.264 4.224 3.960 -0.001 0.000 0.680 23 G C 0.244 175.213 174.900 0.116 0.000 1.302 23 G CA 0.074 45.192 45.100 0.031 0.000 0.872 23 G HN 1.789 nan 8.290 nan 0.000 0.540 24 S N -1.571 114.219 115.700 0.149 0.000 2.623 24 S HA 0.820 5.290 4.470 -0.001 0.000 0.278 24 S C 1.462 176.253 174.600 0.319 0.000 1.148 24 S CA 1.069 59.397 58.200 0.213 0.000 1.028 24 S CB 1.208 64.480 63.200 0.119 0.000 1.145 24 S HN 2.547 nan 8.310 nan 0.000 0.523 25 G N -0.655 108.283 108.800 0.229 0.000 4.142 25 G HA2 0.234 4.193 3.960 -0.001 0.000 0.200 25 G HA3 0.234 4.193 3.960 -0.001 0.000 0.200 25 G C -0.165 174.783 174.900 0.079 0.000 0.811 25 G CA 0.622 45.716 45.100 -0.009 0.000 0.855 25 G HN 1.042 nan 8.290 nan 0.000 0.455 26 E N -1.742 118.558 120.200 0.166 0.000 2.037 26 E HA -0.069 4.280 4.350 -0.001 0.000 0.242 26 E C -0.050 176.654 176.600 0.173 0.000 2.220 26 E CA -0.241 56.255 56.400 0.159 0.000 1.508 26 E CB -0.451 29.351 29.700 0.170 0.000 1.129 26 E HN 0.329 nan 8.360 nan 0.000 0.729 27 Y N 1.176 121.509 120.300 0.054 0.000 2.201 27 Y HA 0.263 4.813 4.550 -0.001 0.000 0.274 27 Y C 2.398 178.281 175.900 -0.029 0.000 1.085 27 Y CA 2.979 61.089 58.100 0.016 0.000 1.079 27 Y CB -1.073 37.402 38.460 0.024 0.000 1.017 27 Y HN 0.654 nan 8.280 nan 0.000 0.480 28 G N 0.447 109.119 108.800 -0.213 0.000 2.596 28 G HA2 -0.396 3.563 3.960 -0.001 0.000 0.223 28 G HA3 -0.396 3.563 3.960 -0.001 0.000 0.223 28 G C 1.671 176.191 174.900 -0.633 0.000 1.120 28 G CA 1.305 46.197 45.100 -0.346 0.000 0.752 28 G HN 0.527 nan 8.290 nan 0.000 0.596 29 F N 2.175 121.602 119.950 -0.871 0.000 2.051 29 F HA -0.059 4.468 4.527 0.000 0.000 0.296 29 F C 2.281 177.707 175.800 -0.624 0.000 1.122 29 F CA 1.895 59.174 58.000 -1.200 0.000 1.201 29 F CB -0.665 37.986 39.000 -0.582 0.000 0.978 29 F HN 0.155 nan 8.300 nan 0.000 0.472 30 D N 0.797 120.911 120.400 -0.476 0.000 2.157 30 D HA -0.247 4.393 4.640 -0.001 0.000 0.191 30 D C 2.401 178.416 176.300 -0.474 0.000 1.004 30 D CA 2.001 55.727 54.000 -0.457 0.000 0.854 30 D CB -0.471 40.200 40.800 -0.215 0.000 0.936 30 D HN 0.237 nan 8.370 nan 0.000 0.446 31 I N 0.534 120.808 120.570 -0.494 0.000 2.185 31 I HA -0.232 3.937 4.170 -0.001 0.000 0.246 31 I C 2.458 178.376 176.117 -0.331 0.000 1.088 31 I CA 0.917 61.979 61.300 -0.397 0.000 1.347 31 I CB -1.404 36.334 38.000 -0.438 0.000 1.041 31 I HN -0.002 nan 8.210 nan 0.000 0.415 32 V N 0.445 120.108 119.914 -0.418 0.000 2.358 32 V HA -0.260 3.859 4.120 -0.001 0.000 0.246 32 V C 2.809 178.720 176.094 -0.304 0.000 1.047 32 V CA 1.655 63.770 62.300 -0.308 0.000 1.035 32 V CB -1.212 30.431 31.823 -0.299 0.000 0.658 32 V HN 0.440 nan 8.190 nan 0.000 0.452 33 C N 0.954 119.962 119.300 -0.487 0.000 2.413 33 C HA -0.064 4.395 4.460 -0.001 0.000 0.276 33 C C 3.194 178.076 174.990 -0.180 0.000 1.248 33 C CA 0.773 59.573 59.018 -0.363 0.000 1.742 33 C CB -1.497 25.925 27.740 -0.530 0.000 2.017 33 C HN 0.623 nan 8.230 nan 0.000 0.481 34 A N 0.565 123.267 122.820 -0.197 0.000 1.933 34 A HA 0.073 4.393 4.320 -0.001 0.000 0.218 34 A C 2.343 179.882 177.584 -0.076 0.000 1.175 34 A CA 2.087 54.052 52.037 -0.119 0.000 0.628 34 A CB -0.752 18.171 19.000 -0.127 0.000 0.814 34 A HN 0.589 nan 8.150 nan 0.000 0.444 35 A N -0.681 122.086 122.820 -0.088 0.000 1.872 35 A HA 0.079 4.399 4.320 -0.001 0.000 0.214 35 A C 2.211 179.790 177.584 -0.009 0.000 1.187 35 A CA 1.609 53.619 52.037 -0.046 0.000 0.614 35 A CB -0.818 18.150 19.000 -0.053 0.000 0.826 35 A HN 0.358 nan 8.150 nan 0.000 0.442 36 V N 0.005 119.910 119.914 -0.015 0.000 2.358 36 V HA -0.193 3.927 4.120 -0.001 0.000 0.246 36 V C 2.736 178.855 176.094 0.042 0.000 1.047 36 V CA 2.269 64.584 62.300 0.024 0.000 1.035 36 V CB -0.824 31.001 31.823 0.004 0.000 0.658 36 V HN 0.535 nan 8.190 nan 0.000 0.452 37 S N -0.330 115.394 115.700 0.040 0.000 2.399 37 S HA -0.194 4.276 4.470 -0.001 0.000 0.231 37 S C 2.054 176.662 174.600 0.013 0.000 1.022 37 S CA 1.889 60.120 58.200 0.053 0.000 0.983 37 S CB -0.351 62.903 63.200 0.090 0.000 0.803 37 S HN 0.682 nan 8.310 nan 0.000 0.480 38 T N 2.763 117.324 114.554 0.011 0.000 2.732 38 T HA 0.114 4.463 4.350 -0.001 0.000 0.261 38 T C 1.769 176.482 174.700 0.023 0.000 1.040 38 T CA 0.802 62.904 62.100 0.004 0.000 1.145 38 T CB -0.387 68.481 68.868 0.000 0.000 0.866 38 T HN 0.243 nan 8.240 nan 0.000 0.427 39 L N 0.903 122.173 121.223 0.078 0.000 2.079 39 L HA -0.125 4.215 4.340 -0.001 0.000 0.210 39 L C 2.822 179.771 176.870 0.132 0.000 1.081 39 L CA 1.039 55.980 54.840 0.169 0.000 0.752 39 L CB -0.616 41.610 42.059 0.278 0.000 0.896 39 L HN 0.261 nan 8.230 nan 0.000 0.433 40 S N -0.707 115.045 115.700 0.087 0.000 2.355 40 S HA -0.099 4.371 4.470 -0.001 0.000 0.222 40 S C 1.960 176.411 174.600 -0.248 0.000 1.031 40 S CA 1.119 59.212 58.200 -0.178 0.000 0.993 40 S CB -0.088 63.044 63.200 -0.114 0.000 0.859 40 S HN 0.268 nan 8.310 nan 0.000 0.453 41 M N 1.814 121.335 119.600 -0.131 0.000 2.296 41 M HA -0.015 4.465 4.480 -0.001 0.000 0.265 41 M C 1.897 178.121 176.300 -0.127 0.000 1.064 41 M CA 0.849 56.076 55.300 -0.122 0.000 1.109 41 M CB -1.628 30.930 32.600 -0.071 0.000 1.396 41 M HN 0.430 nan 8.290 nan 0.000 0.430 42 N N 0.361 118.997 118.700 -0.106 0.000 2.142 42 N HA -0.164 4.575 4.740 -0.001 0.000 0.186 42 N C 1.768 177.194 175.510 -0.139 0.000 1.023 42 N CA 0.715 53.712 53.050 -0.089 0.000 0.852 42 N CB 0.167 38.632 38.487 -0.037 0.000 0.998 42 N HN 0.139 nan 8.380 nan 0.000 0.424 43 L N 1.171 122.253 121.223 -0.234 0.000 2.083 43 L HA -0.104 4.236 4.340 -0.001 0.000 0.209 43 L C 2.048 178.734 176.870 -0.306 0.000 1.083 43 L CA 1.210 55.855 54.840 -0.325 0.000 0.752 43 L CB -0.351 41.315 42.059 -0.655 0.000 0.899 43 L HN 0.006 nan 8.230 nan 0.000 0.433 44 V N -0.079 119.660 119.914 -0.292 0.000 2.358 44 V HA -0.238 3.882 4.120 -0.001 0.000 0.246 44 V C 2.338 178.339 176.094 -0.156 0.000 1.047 44 V CA 1.895 64.058 62.300 -0.229 0.000 1.035 44 V CB -0.896 30.808 31.823 -0.199 0.000 0.658 44 V HN 0.505 nan 8.190 nan 0.000 0.452 45 N N 0.505 119.128 118.700 -0.129 0.000 2.171 45 N HA -0.036 4.703 4.740 -0.001 0.000 0.184 45 N C 1.883 177.345 175.510 -0.079 0.000 1.021 45 N CA 1.554 54.550 53.050 -0.090 0.000 0.854 45 N CB -0.319 38.125 38.487 -0.072 0.000 0.994 45 N HN 0.476 nan 8.380 nan 0.000 0.426 46 A N 1.130 123.898 122.820 -0.086 0.000 1.969 46 A HA 0.022 4.341 4.320 -0.001 0.000 0.218 46 A C 2.336 179.879 177.584 -0.070 0.000 1.169 46 A CA 0.638 52.636 52.037 -0.066 0.000 0.635 46 A CB -0.468 18.498 19.000 -0.057 0.000 0.810 46 A HN 0.168 nan 8.150 nan 0.000 0.445 47 L N -1.171 119.992 121.223 -0.100 0.000 2.072 47 L HA -0.146 4.194 4.340 -0.001 0.000 0.205 47 L C 2.629 179.458 176.870 -0.069 0.000 1.079 47 L CA 1.829 56.613 54.840 -0.094 0.000 0.752 47 L CB -0.368 41.606 42.059 -0.142 0.000 0.906 47 L HN 0.583 nan 8.230 nan 0.000 0.436 48 E N -0.368 119.789 120.200 -0.072 0.000 2.046 48 E HA -0.154 4.196 4.350 -0.001 0.000 0.190 48 E C 2.138 178.714 176.600 -0.040 0.000 0.982 48 E CA 1.059 57.428 56.400 -0.053 0.000 0.800 48 E CB 0.270 29.937 29.700 -0.055 0.000 0.756 48 E HN 0.187 nan 8.360 nan 0.000 0.449 49 V N 0.849 120.739 119.914 -0.040 0.000 2.273 49 V HA -0.200 3.920 4.120 -0.001 0.000 0.242 49 V C 2.315 178.394 176.094 -0.025 0.000 1.035 49 V CA 1.493 63.775 62.300 -0.030 0.000 1.013 49 V CB -0.412 31.393 31.823 -0.030 0.000 0.652 49 V HN 0.300 nan 8.190 nan 0.000 0.452 50 L N 0.138 121.345 121.223 -0.026 0.000 2.202 50 L HA 0.161 4.500 4.340 -0.001 0.000 0.205 50 L C 2.407 179.267 176.870 -0.017 0.000 1.083 50 L CA 1.158 55.986 54.840 -0.019 0.000 0.790 50 L CB -0.663 41.386 42.059 -0.018 0.000 0.942 50 L HN 0.300 nan 8.230 nan 0.000 0.452 51 A N -1.469 121.337 122.820 -0.024 0.000 2.238 51 A HA -0.109 4.211 4.320 -0.001 0.000 0.208 51 A C 0.928 178.502 177.584 -0.016 0.000 1.177 51 A CA 0.331 52.356 52.037 -0.019 0.000 0.804 51 A CB -0.324 18.659 19.000 -0.028 0.000 0.823 51 A HN 0.482 nan 8.150 nan 0.000 0.482 52 D N -1.955 118.435 120.400 -0.018 0.000 3.018 52 D HA -0.195 4.444 4.640 -0.001 0.000 0.224 52 D C -0.013 176.279 176.300 -0.013 0.000 1.185 52 D CA 1.355 55.347 54.000 -0.013 0.000 0.858 52 D CB -1.534 39.262 40.800 -0.007 0.000 1.112 52 D HN 0.593 nan 8.370 nan 0.000 0.415 53 C N 1.000 120.287 119.300 -0.021 0.000 2.301 53 C HA 0.608 5.068 4.460 -0.001 0.000 0.323 53 C C 0.489 175.458 174.990 -0.035 0.000 1.265 53 C CA -0.361 58.644 59.018 -0.022 0.000 1.503 53 C CB 1.028 28.754 27.740 -0.022 0.000 2.195 53 C HN 0.289 nan 8.230 nan 0.000 0.477 54 T N 4.562 119.101 114.554 -0.025 0.000 2.856 54 T HA 0.556 4.906 4.350 -0.001 0.000 0.292 54 T C -0.305 174.374 174.700 -0.035 0.000 0.980 54 T CA -0.064 62.017 62.100 -0.031 0.000 1.091 54 T CB 0.495 69.353 68.868 -0.017 0.000 0.936 54 T HN 0.740 nan 8.240 nan 0.000 0.503 55 V N 4.324 124.205 119.914 -0.054 0.000 2.667 55 V HA 0.427 4.547 4.120 -0.001 0.000 0.308 55 V C 0.109 176.177 176.094 -0.044 0.000 1.048 55 V CA -0.916 61.346 62.300 -0.064 0.000 0.928 55 V CB 2.324 34.073 31.823 -0.124 0.000 1.004 55 V HN 1.022 nan 8.190 nan 0.000 0.444 56 S N 4.827 120.513 115.700 -0.023 0.000 2.422 56 S HA 0.472 4.941 4.470 -0.001 0.000 0.283 56 S C -0.362 174.222 174.600 -0.025 0.000 1.163 56 S CA -0.233 57.968 58.200 0.002 0.000 1.054 56 S CB 0.357 63.584 63.200 0.045 0.000 0.967 56 S HN 0.451 nan 8.310 nan 0.000 0.499 57 L N 2.702 123.908 121.223 -0.028 0.000 2.335 57 L HA 0.674 5.013 4.340 -0.001 0.000 0.268 57 L C -0.326 176.537 176.870 -0.012 0.000 1.016 57 L CA -0.228 54.583 54.840 -0.048 0.000 0.805 57 L CB 1.566 43.587 42.059 -0.062 0.000 1.311 57 L HN 0.755 nan 8.230 nan 0.000 0.456 58 Q N 2.153 121.941 119.800 -0.021 0.000 2.507 58 Q HA 0.572 4.911 4.340 -0.001 0.000 0.242 58 Q C -2.188 173.834 176.000 0.037 0.000 0.911 58 Q CA -0.294 55.535 55.803 0.043 0.000 1.019 58 Q CB 1.145 29.950 28.738 0.111 0.000 1.523 58 Q HN 0.672 nan 8.270 nan 0.000 0.459 59 M N 2.648 122.300 119.600 0.086 0.000 2.413 59 M HA 0.373 4.853 4.480 -0.001 0.000 0.287 59 M C -1.938 174.430 176.300 0.113 0.000 1.186 59 M CA -0.798 54.562 55.300 0.100 0.000 0.927 59 M CB 2.359 34.974 32.600 0.025 0.000 1.715 59 M HN 0.620 nan 8.290 nan 0.000 0.478 60 D N 0.295 120.785 120.400 0.149 0.000 2.389 60 D HA 0.274 4.913 4.640 -0.001 0.000 0.256 60 D C 0.280 176.562 176.300 -0.031 0.000 1.239 60 D CA -0.598 53.449 54.000 0.080 0.000 0.925 60 D CB 1.012 41.918 40.800 0.177 0.000 1.145 60 D HN 0.384 nan 8.370 nan 0.000 0.542 61 E N 1.017 121.070 120.200 -0.246 0.000 2.279 61 E HA -0.171 4.179 4.350 -0.001 0.000 0.205 61 E C 0.254 176.682 176.600 -0.286 0.000 1.028 61 E CA 0.971 57.163 56.400 -0.348 0.000 0.830 61 E CB -0.205 29.184 29.700 -0.517 0.000 0.736 61 E HN 0.496 nan 8.360 nan 0.000 0.478 62 F N 1.009 120.970 119.950 0.019 0.000 2.399 62 F HA 0.082 4.609 4.527 -0.000 0.000 0.313 62 F C 1.159 176.977 175.800 0.030 0.000 1.202 62 F CA -0.684 57.327 58.000 0.018 0.000 1.192 62 F CB 0.296 39.305 39.000 0.016 0.000 1.256 62 F HN -0.119 nan 8.300 nan 0.000 0.558 63 D N 0.573 121.125 120.400 0.254 0.000 2.705 63 D HA -0.163 4.477 4.640 -0.001 0.000 0.240 63 D C 1.209 177.585 176.300 0.126 0.000 1.137 63 D CA 1.122 55.209 54.000 0.145 0.000 0.677 63 D CB -1.331 39.539 40.800 0.117 0.000 1.049 63 D HN 1.021 nan 8.370 nan 0.000 0.427 64 G N -0.762 108.105 108.800 0.112 0.000 2.377 64 G HA2 -0.020 3.940 3.960 -0.001 0.000 0.250 64 G HA3 -0.020 3.940 3.960 -0.001 0.000 0.250 64 G C 0.746 175.668 174.900 0.036 0.000 1.039 64 G CA 0.928 46.088 45.100 0.100 0.000 0.625 64 G HN 1.790 nan 8.290 nan 0.000 0.526 65 G N -1.639 107.190 108.800 0.048 0.000 2.742 65 G HA2 0.448 4.408 3.960 -0.001 0.000 0.686 65 G HA3 0.448 4.408 3.960 -0.001 0.000 0.686 65 G C -1.006 174.018 174.900 0.207 0.000 1.220 65 G CA 0.082 45.158 45.100 -0.040 0.000 0.783 65 G HN 1.915 nan 8.290 nan 0.000 0.646 66 Y N 3.118 123.490 120.300 0.120 0.000 2.332 66 Y HA 0.755 5.304 4.550 -0.000 0.000 0.325 66 Y C -0.374 175.619 175.900 0.154 0.000 1.054 66 Y CA -1.252 56.941 58.100 0.156 0.000 1.119 66 Y CB 1.388 39.902 38.460 0.089 0.000 1.168 66 Y HN 0.732 nan 8.280 nan 0.000 0.439 67 M N 5.212 124.499 119.600 -0.521 0.000 2.528 67 M HA 0.427 4.907 4.480 -0.001 0.000 0.321 67 M C -1.357 174.496 176.300 -0.745 0.000 1.153 67 M CA -1.020 53.979 55.300 -0.502 0.000 0.951 67 M CB 2.248 34.639 32.600 -0.348 0.000 1.705 67 M HN 0.638 nan 8.290 nan 0.000 0.451 68 K N 3.931 124.058 120.400 -0.455 0.000 2.790 68 K HA 0.444 4.764 4.320 -0.001 0.000 0.253 68 K C -1.997 174.508 176.600 -0.159 0.000 1.082 68 K CA -0.037 56.075 56.287 -0.292 0.000 1.067 68 K CB 0.440 32.832 32.500 -0.181 0.000 1.284 68 K HN 0.620 nan 8.250 nan 0.000 0.529 69 I N 2.967 123.439 120.570 -0.163 0.000 2.312 69 I HA 0.292 4.461 4.170 -0.001 0.000 0.291 69 I C -0.147 175.922 176.117 -0.081 0.000 1.031 69 I CA -0.263 60.936 61.300 -0.168 0.000 1.293 69 I CB 0.939 38.759 38.000 -0.299 0.000 1.403 69 I HN 0.530 nan 8.210 nan 0.000 0.484 70 D N 6.352 126.717 120.400 -0.058 0.000 2.619 70 D HA 0.446 5.086 4.640 -0.001 0.000 0.241 70 D C -0.004 176.282 176.300 -0.023 0.000 1.087 70 D CA -0.364 53.629 54.000 -0.013 0.000 0.851 70 D CB 2.507 43.305 40.800 -0.003 0.000 1.474 70 D HN 0.408 nan 8.370 nan 0.000 0.478 71 L N 1.715 122.934 121.223 -0.006 0.000 3.086 71 L HA 0.085 4.424 4.340 -0.001 0.000 0.274 71 L C 1.900 178.720 176.870 -0.083 0.000 1.184 71 L CA -0.073 54.760 54.840 -0.011 0.000 1.002 71 L CB 0.456 42.552 42.059 0.062 0.000 1.383 71 L HN 0.212 nan 8.230 nan 0.000 0.582 72 S N 0.168 115.730 115.700 -0.230 0.000 2.420 72 S HA -0.162 4.308 4.470 -0.001 0.000 0.237 72 S C 1.019 175.267 174.600 -0.586 0.000 1.023 72 S CA 1.647 59.560 58.200 -0.479 0.000 0.991 72 S CB -0.195 62.540 63.200 -0.776 0.000 0.792 72 S HN 0.448 nan 8.310 nan 0.000 0.488 73 Y N 0.097 120.417 120.300 0.033 0.000 2.612 73 Y HA 0.386 4.935 4.550 -0.001 0.000 0.250 73 Y C -0.012 175.899 175.900 0.019 0.000 1.175 73 Y CA -1.380 56.735 58.100 0.024 0.000 1.205 73 Y CB 0.170 38.642 38.460 0.020 0.000 1.201 73 Y HN 0.109 nan 8.280 nan 0.000 0.532 74 I N -0.113 120.512 120.570 0.092 0.000 2.312 74 I HA 0.171 4.340 4.170 -0.001 0.000 0.291 74 I C 1.645 177.795 176.117 0.054 0.000 1.031 74 I CA -0.148 61.193 61.300 0.067 0.000 1.293 74 I CB 0.785 38.806 38.000 0.034 0.000 1.403 74 I HN 0.057 nan 8.210 nan 0.000 0.484 75 T N 4.779 119.365 114.554 0.054 0.000 2.653 75 T HA -0.256 4.093 4.350 -0.001 0.000 0.267 75 T C 1.304 176.023 174.700 0.033 0.000 1.037 75 T CA 2.626 64.752 62.100 0.043 0.000 1.159 75 T CB -0.336 68.553 68.868 0.035 0.000 0.859 75 T HN 0.784 nan 8.240 nan 0.000 0.449 76 N N 1.225 119.941 118.700 0.027 0.000 2.362 76 N HA 0.016 4.756 4.740 -0.001 0.000 0.211 76 N C 1.314 176.841 175.510 0.028 0.000 1.170 76 N CA 0.301 53.365 53.050 0.024 0.000 0.828 76 N CB -0.384 38.113 38.487 0.017 0.000 1.034 76 N HN 0.723 nan 8.380 nan 0.000 0.475 77 K N 0.020 120.440 120.400 0.033 0.000 2.211 77 K HA -0.050 4.269 4.320 -0.001 0.000 0.204 77 K C 0.922 177.553 176.600 0.051 0.000 1.047 77 K CA 1.443 57.757 56.287 0.045 0.000 0.935 77 K CB -0.199 32.324 32.500 0.037 0.000 0.728 77 K HN 0.096 nan 8.250 nan 0.000 0.452 78 S N 1.081 116.803 115.700 0.036 0.000 2.528 78 S HA -0.072 4.398 4.470 -0.001 0.000 0.219 78 S C 0.425 175.042 174.600 0.029 0.000 0.985 78 S CA -0.046 58.172 58.200 0.030 0.000 0.914 78 S CB -0.338 62.874 63.200 0.021 0.000 0.776 78 S HN 0.425 nan 8.310 nan 0.000 0.526 79 D N 2.346 122.764 120.400 0.030 0.000 2.533 79 D HA -0.070 4.570 4.640 -0.001 0.000 0.236 79 D C 0.704 177.022 176.300 0.030 0.000 1.137 79 D CA 0.428 54.444 54.000 0.025 0.000 0.867 79 D CB 0.631 41.444 40.800 0.022 0.000 1.170 79 D HN 0.304 nan 8.370 nan 0.000 0.474 80 E N 2.723 122.936 120.200 0.023 0.000 2.153 80 E HA -0.215 4.134 4.350 -0.001 0.000 0.194 80 E C 1.661 178.279 176.600 0.029 0.000 0.988 80 E CA 1.147 57.562 56.400 0.024 0.000 0.811 80 E CB 0.237 29.947 29.700 0.015 0.000 0.746 80 E HN 0.444 nan 8.360 nan 0.000 0.466 81 K N 0.216 120.630 120.400 0.024 0.000 2.002 81 K HA -0.128 4.191 4.320 -0.001 0.000 0.209 81 K C 2.071 178.691 176.600 0.034 0.000 1.048 81 K CA 0.995 57.296 56.287 0.022 0.000 0.930 81 K CB -0.360 32.147 32.500 0.012 0.000 0.714 81 K HN -0.067 nan 8.250 nan 0.000 0.438 82 V N 1.486 121.422 119.914 0.036 0.000 2.324 82 V HA -0.288 3.831 4.120 -0.001 0.000 0.250 82 V C 2.307 178.470 176.094 0.115 0.000 1.060 82 V CA 1.718 64.050 62.300 0.052 0.000 1.042 82 V CB -0.438 31.415 31.823 0.051 0.000 0.650 82 V HN 0.377 nan 8.190 nan 0.000 0.450 83 Q N -1.100 118.764 119.800 0.106 0.000 2.172 83 Q HA -0.075 4.265 4.340 -0.001 0.000 0.200 83 Q C 2.159 178.230 176.000 0.118 0.000 0.964 83 Q CA 1.178 57.057 55.803 0.128 0.000 0.855 83 Q CB -0.388 28.389 28.738 0.065 0.000 0.918 83 Q HN 0.588 nan 8.270 nan 0.000 0.444 84 L N 0.428 121.700 121.223 0.080 0.000 2.005 84 L HA -0.131 4.208 4.340 -0.001 0.000 0.207 84 L C 2.158 179.086 176.870 0.097 0.000 1.072 84 L CA 1.384 56.264 54.840 0.065 0.000 0.744 84 L CB -0.586 41.497 42.059 0.040 0.000 0.895 84 L HN 0.121 nan 8.230 nan 0.000 0.433 85 L N -1.485 119.795 121.223 0.094 0.000 2.081 85 L HA -0.285 4.054 4.340 -0.001 0.000 0.212 85 L C 2.492 179.479 176.870 0.195 0.000 1.080 85 L CA 1.772 56.668 54.840 0.094 0.000 0.754 85 L CB -0.642 41.435 42.059 0.029 0.000 0.893 85 L HN 0.318 nan 8.230 nan 0.000 0.433 86 F N 0.330 120.316 119.950 0.061 0.000 2.163 86 F HA -0.187 4.339 4.527 -0.001 0.000 0.297 86 F C 2.678 178.546 175.800 0.114 0.000 1.094 86 F CA 0.541 58.615 58.000 0.123 0.000 1.290 86 F CB 0.225 39.280 39.000 0.091 0.000 1.017 86 F HN 0.056 nan 8.300 nan 0.000 0.483 87 E N 0.683 121.022 120.200 0.233 0.000 2.058 87 E HA -0.250 4.100 4.350 -0.001 0.000 0.194 87 E C 2.250 178.872 176.600 0.037 0.000 0.997 87 E CA 1.258 57.680 56.400 0.037 0.000 0.801 87 E CB -0.650 29.053 29.700 0.005 0.000 0.746 87 E HN 0.471 nan 8.360 nan 0.000 0.450 88 A N 0.580 123.460 122.820 0.100 0.000 1.930 88 A HA -0.162 4.157 4.320 -0.001 0.000 0.217 88 A C 2.050 179.712 177.584 0.130 0.000 1.175 88 A CA 1.172 53.257 52.037 0.081 0.000 0.627 88 A CB -0.721 18.330 19.000 0.085 0.000 0.815 88 A HN 0.296 nan 8.150 nan 0.000 0.443 89 F N 0.272 120.278 119.950 0.093 0.000 2.171 89 F HA -0.107 4.419 4.527 -0.001 0.000 0.300 89 F C 1.689 177.555 175.800 0.111 0.000 1.090 89 F CA 1.455 59.536 58.000 0.135 0.000 1.293 89 F CB -0.309 38.831 39.000 0.234 0.000 1.013 89 F HN 0.204 nan 8.300 nan 0.000 0.486 90 L N -0.124 120.999 121.223 -0.167 0.000 2.141 90 L HA -0.067 4.273 4.340 -0.001 0.000 0.209 90 L C 2.065 178.702 176.870 -0.388 0.000 1.094 90 L CA 1.459 55.930 54.840 -0.615 0.000 0.763 90 L CB -1.165 40.447 42.059 -0.743 0.000 0.908 90 L HN 0.293 nan 8.230 nan 0.000 0.437 91 L N -0.380 120.720 121.223 -0.205 0.000 2.027 91 L HA 0.078 4.418 4.340 -0.001 0.000 0.206 91 L C 2.338 179.142 176.870 -0.111 0.000 1.074 91 L CA 1.980 56.738 54.840 -0.136 0.000 0.745 91 L CB -1.379 40.636 42.059 -0.073 0.000 0.898 91 L HN 0.282 nan 8.230 nan 0.000 0.433 92 G N 0.031 108.778 108.800 -0.089 0.000 2.480 92 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.216 92 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.216 92 G C 1.535 176.378 174.900 -0.096 0.000 1.200 92 G CA 0.970 46.035 45.100 -0.058 0.000 0.782 92 G HN 0.344 nan 8.290 nan 0.000 0.554 93 I N 1.350 121.801 120.570 -0.198 0.000 2.335 93 I HA -0.126 4.043 4.170 -0.001 0.000 0.251 93 I C 2.843 178.913 176.117 -0.078 0.000 1.129 93 I CA 1.425 62.628 61.300 -0.162 0.000 1.402 93 I CB -1.351 36.504 38.000 -0.241 0.000 1.069 93 I HN 0.121 nan 8.210 nan 0.000 0.424 94 T N 0.900 115.388 114.554 -0.111 0.000 2.737 94 T HA -0.126 4.223 4.350 -0.001 0.000 0.265 94 T C 1.711 176.385 174.700 -0.044 0.000 1.038 94 T CA 1.607 63.660 62.100 -0.078 0.000 1.144 94 T CB -0.253 68.542 68.868 -0.121 0.000 0.866 94 T HN 0.454 nan 8.240 nan 0.000 0.434 95 N N 0.727 119.400 118.700 -0.044 0.000 2.171 95 N HA -0.028 4.712 4.740 -0.001 0.000 0.184 95 N C 1.762 177.268 175.510 -0.007 0.000 1.021 95 N CA 0.577 53.613 53.050 -0.023 0.000 0.854 95 N CB -0.198 38.276 38.487 -0.022 0.000 0.994 95 N HN 0.108 nan 8.380 nan 0.000 0.426 96 L N 1.467 122.685 121.223 -0.009 0.000 2.127 96 L HA -0.113 4.227 4.340 -0.001 0.000 0.211 96 L C 2.074 178.962 176.870 0.030 0.000 1.089 96 L CA 1.333 56.179 54.840 0.009 0.000 0.757 96 L CB -0.477 41.582 42.059 0.001 0.000 0.899 96 L HN 0.096 nan 8.230 nan 0.000 0.434 97 A N -1.544 121.290 122.820 0.023 0.000 2.021 97 A HA -0.121 4.198 4.320 -0.001 0.000 0.216 97 A C 2.276 179.877 177.584 0.030 0.000 1.163 97 A CA 1.144 53.205 52.037 0.040 0.000 0.676 97 A CB -0.411 18.611 19.000 0.036 0.000 0.818 97 A HN 0.566 nan 8.150 nan 0.000 0.453 98 E N 0.127 120.336 120.200 0.015 0.000 2.051 98 E HA -0.138 4.212 4.350 -0.001 0.000 0.189 98 E C 1.486 178.096 176.600 0.016 0.000 0.979 98 E CA 0.941 57.346 56.400 0.009 0.000 0.803 98 E CB -0.052 29.647 29.700 -0.002 0.000 0.761 98 E HN 0.528 nan 8.360 nan 0.000 0.451 99 N N -0.028 118.685 118.700 0.022 0.000 2.309 99 N HA -0.046 4.693 4.740 -0.001 0.000 0.182 99 N C 0.083 175.622 175.510 0.049 0.000 1.018 99 N CA 0.703 53.771 53.050 0.030 0.000 0.876 99 N CB 0.342 38.847 38.487 0.029 0.000 0.972 99 N HN -0.115 nan 8.380 nan 0.000 0.434 100 S N 0.595 116.336 115.700 0.068 0.000 2.112 100 S HA 0.295 4.765 4.470 -0.001 0.000 0.151 100 S C -1.986 172.662 174.600 0.080 0.000 1.723 100 S CA -0.988 57.277 58.200 0.108 0.000 1.263 100 S CB 1.805 65.139 63.200 0.224 0.000 1.194 100 S HN 0.025 nan 8.310 nan 0.000 0.419 101 P HA -0.184 nan 4.420 nan 0.000 0.216 101 P C 1.672 178.952 177.300 -0.033 0.000 1.150 101 P CA 0.932 64.034 63.100 0.002 0.000 0.837 101 P CB 0.136 31.827 31.700 -0.015 0.000 0.786 102 E N -0.985 119.132 120.200 -0.138 0.000 2.338 102 E HA -0.139 4.211 4.350 -0.001 0.000 0.197 102 E C 0.992 177.398 176.600 -0.324 0.000 1.007 102 E CA 1.278 57.496 56.400 -0.304 0.000 0.849 102 E CB -0.816 28.560 29.700 -0.539 0.000 0.774 102 E HN 0.268 nan 8.360 nan 0.000 0.506 103 F N 0.323 120.337 119.950 0.107 0.000 2.712 103 F HA 0.261 4.788 4.527 -0.000 0.000 0.297 103 F C 0.698 176.601 175.800 0.170 0.000 1.114 103 F CA -0.228 57.888 58.000 0.194 0.000 1.305 103 F CB 0.950 40.086 39.000 0.227 0.000 1.086 103 F HN -0.256 nan 8.300 nan 0.000 0.599 104 V N -0.176 119.894 119.914 0.260 0.000 2.789 104 V HA 0.587 4.707 4.120 -0.001 0.000 0.311 104 V C -0.466 175.692 176.094 0.106 0.000 1.073 104 V CA -0.624 61.778 62.300 0.171 0.000 0.921 104 V CB 2.064 33.965 31.823 0.129 0.000 1.009 104 V HN -0.022 nan 8.190 nan 0.000 0.426 105 T N 2.887 117.495 114.554 0.090 0.000 2.916 105 T HA 0.833 5.183 4.350 -0.001 0.000 0.298 105 T C -0.636 174.102 174.700 0.063 0.000 1.031 105 T CA -0.427 61.713 62.100 0.065 0.000 0.993 105 T CB 1.853 70.757 68.868 0.059 0.000 1.045 105 T HN 1.084 nan 8.240 nan 0.000 0.454 106 A N 2.900 125.760 122.820 0.067 0.000 2.455 106 A HA 0.846 5.166 4.320 -0.001 0.000 0.300 106 A C -1.237 176.409 177.584 0.103 0.000 1.040 106 A CA -1.107 50.992 52.037 0.103 0.000 0.697 106 A CB 1.368 20.461 19.000 0.154 0.000 1.265 106 A HN 0.700 nan 8.150 nan 0.000 0.407 107 K N 0.845 121.322 120.400 0.128 0.000 2.435 107 K HA 0.831 5.151 4.320 -0.001 0.000 0.251 107 K C -1.388 175.307 176.600 0.159 0.000 0.954 107 K CA -0.475 55.874 56.287 0.103 0.000 0.820 107 K CB 1.263 33.801 32.500 0.063 0.000 1.292 107 K HN 0.409 nan 8.250 nan 0.000 0.436 108 I N 3.172 123.800 120.570 0.097 0.000 2.466 108 I HA 0.310 4.479 4.170 -0.001 0.000 0.279 108 I C -0.640 175.505 176.117 0.046 0.000 1.033 108 I CA -0.892 60.464 61.300 0.093 0.000 1.123 108 I CB 1.224 39.228 38.000 0.007 0.000 1.237 108 I HN 0.696 nan 8.210 nan 0.000 0.460 109 M N 4.814 124.446 119.600 0.053 0.000 2.088 109 M HA 0.539 5.019 4.480 -0.001 0.000 0.346 109 M C -0.094 176.218 176.300 0.019 0.000 1.111 109 M CA -0.326 54.992 55.300 0.029 0.000 1.017 109 M CB 1.259 33.877 32.600 0.030 0.000 1.568 109 M HN 0.480 nan 8.290 nan 0.000 0.445 110 T N 1.345 115.902 114.554 0.005 0.000 2.934 110 T HA 0.624 4.974 4.350 -0.001 0.000 0.283 110 T C -0.336 174.364 174.700 -0.000 0.000 1.005 110 T CA -0.575 61.523 62.100 -0.004 0.000 1.041 110 T CB 1.835 70.693 68.868 -0.017 0.000 1.042 110 T HN 0.874 nan 8.240 nan 0.000 0.505 111 Q N 0.000 119.799 119.800 -0.002 0.000 2.315 111 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 111 Q CA 0.000 55.804 55.803 0.001 0.000 1.022 111 Q CB 0.000 28.741 28.738 0.005 0.000 1.108 111 Q HN 0.000 nan 8.270 nan 0.000 0.481