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 2hqt_1_F DATA FIRST_RESID 2 DATA SEQUENCE HMSDLVTKFE SLIISKYPVS FTKEQSAQAA QWESVLKSGQ IQPHLDQLNL DATA SEQUENCE VLRDNTFIVS TLYPTSTDVH VFEVALPLIK DLVASSKDVK STYTTYRHIL DATA SEQUENCE RWIDYMQNLL EVSSTDKLEI 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 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.378 175.328 0.083 0.000 0.993 2 H CA 0.000 56.085 56.048 0.061 0.000 1.023 2 H CB 0.000 29.788 29.762 0.044 0.000 1.292 3 M N 1.925 121.566 119.600 0.069 0.000 3.320 3 M HA 0.409 4.889 4.480 0.000 0.000 0.272 3 M C -0.263 176.058 176.300 0.034 0.000 1.199 3 M CA 0.320 55.657 55.300 0.061 0.000 0.590 3 M CB 0.235 32.905 32.600 0.117 0.000 3.200 3 M HN 1.459 nan 8.290 nan 0.000 0.378 4 S N -0.626 115.082 115.700 0.013 0.000 2.634 4 S HA 0.422 4.892 4.470 0.000 0.000 0.261 4 S C 0.855 175.447 174.600 -0.014 0.000 1.271 4 S CA 0.313 58.520 58.200 0.011 0.000 0.985 4 S CB 1.003 64.208 63.200 0.008 0.000 0.968 4 S HN 0.620 nan 8.310 nan 0.000 0.568 5 D N 0.151 120.555 120.400 0.008 0.000 2.116 5 D HA -0.147 4.493 4.640 0.000 0.000 0.193 5 D C 1.642 177.939 176.300 -0.006 0.000 0.998 5 D CA 1.725 55.730 54.000 0.008 0.000 0.836 5 D CB -0.352 40.464 40.800 0.026 0.000 0.951 5 D HN 0.558 nan 8.370 nan 0.000 0.449 6 L N -0.550 120.674 121.223 0.000 0.000 2.109 6 L HA -0.079 4.261 4.340 0.000 0.000 0.207 6 L C 2.552 179.438 176.870 0.026 0.000 1.086 6 L CA 0.295 55.140 54.840 0.009 0.000 0.760 6 L CB -0.198 41.858 42.059 -0.006 0.000 0.910 6 L HN 0.047 nan 8.230 nan 0.000 0.437 7 V N -0.028 119.891 119.914 0.009 0.000 2.261 7 V HA -0.295 3.825 4.120 0.000 0.000 0.246 7 V C 2.788 178.888 176.094 0.010 0.000 1.047 7 V CA 2.446 64.772 62.300 0.043 0.000 1.015 7 V CB -1.048 30.784 31.823 0.016 0.000 0.642 7 V HN 0.675 nan 8.190 nan 0.000 0.446 8 T N -1.685 112.780 114.554 -0.149 0.000 2.788 8 T HA -0.248 4.103 4.350 0.000 0.000 0.268 8 T C 1.838 176.462 174.700 -0.128 0.000 1.044 8 T CA 1.568 63.484 62.100 -0.306 0.000 1.139 8 T CB -0.363 68.042 68.868 -0.771 0.000 0.867 8 T HN 0.430 nan 8.240 nan 0.000 0.454 9 K N 0.062 120.434 120.400 -0.048 0.000 2.032 9 K HA -0.038 4.282 4.320 0.000 0.000 0.209 9 K C 1.940 178.533 176.600 -0.010 0.000 1.048 9 K CA 1.646 57.927 56.287 -0.010 0.000 0.927 9 K CB -0.493 32.025 32.500 0.030 0.000 0.712 9 K HN 0.351 nan 8.250 nan 0.000 0.441 10 F N 2.665 122.550 119.950 -0.109 0.000 2.065 10 F HA -0.237 4.290 4.527 0.000 0.000 0.298 10 F C 1.920 177.626 175.800 -0.157 0.000 1.112 10 F CA 1.733 59.667 58.000 -0.111 0.000 1.212 10 F CB -0.292 38.660 39.000 -0.081 0.000 0.975 10 F HN 0.067 nan 8.300 nan 0.000 0.476 11 E N -0.146 119.816 120.200 -0.397 0.000 2.085 11 E HA -0.235 4.115 4.350 0.000 0.000 0.194 11 E C 2.331 178.459 176.600 -0.787 0.000 0.994 11 E CA 1.605 57.715 56.400 -0.485 0.000 0.801 11 E CB -0.446 29.199 29.700 -0.092 0.000 0.743 11 E HN 0.542 nan 8.360 nan 0.000 0.453 12 S N 1.107 116.279 115.700 -0.879 0.000 2.440 12 S HA -0.142 4.328 4.470 0.000 0.000 0.240 12 S C 1.951 176.150 174.600 -0.670 0.000 1.014 12 S CA 0.727 58.225 58.200 -1.171 0.000 0.980 12 S CB -0.499 62.425 63.200 -0.460 0.000 0.775 12 S HN 0.217 nan 8.310 nan 0.000 0.499 13 L N 0.416 121.346 121.223 -0.488 0.000 2.450 13 L HA 0.045 4.385 4.340 0.000 0.000 0.224 13 L C 2.310 178.992 176.870 -0.314 0.000 1.149 13 L CA 0.638 55.277 54.840 -0.335 0.000 0.816 13 L CB -0.681 41.208 42.059 -0.285 0.000 0.932 13 L HN 0.336 nan 8.230 nan 0.000 0.449 14 I N 0.570 120.909 120.570 -0.384 0.000 2.264 14 I HA -0.315 3.855 4.170 0.000 0.000 0.248 14 I C 2.166 178.196 176.117 -0.145 0.000 1.111 14 I CA 1.794 62.947 61.300 -0.245 0.000 1.382 14 I CB -0.060 37.818 38.000 -0.204 0.000 1.060 14 I HN 0.344 nan 8.210 nan 0.000 0.418 15 I N -4.223 116.260 120.570 -0.146 0.000 3.941 15 I HA 0.205 4.375 4.170 0.000 0.000 0.321 15 I C 0.847 176.944 176.117 -0.034 0.000 1.284 15 I CA -0.118 61.164 61.300 -0.029 0.000 1.226 15 I CB 0.382 38.423 38.000 0.069 0.000 1.045 15 I HN -0.008 nan 8.210 nan 0.000 0.420 16 S N 1.155 116.805 115.700 -0.084 0.000 2.579 16 S HA 0.333 4.803 4.470 0.000 0.000 0.272 16 S C 0.383 174.902 174.600 -0.136 0.000 1.141 16 S CA -0.769 57.393 58.200 -0.063 0.000 0.843 16 S CB 1.595 64.808 63.200 0.021 0.000 1.122 16 S HN 0.361 nan 8.310 nan 0.000 0.468 17 K N 1.201 121.462 120.400 -0.231 0.000 2.432 17 K HA 0.052 4.372 4.320 0.000 0.000 0.196 17 K C -0.550 175.844 176.600 -0.344 0.000 1.038 17 K CA 0.504 56.589 56.287 -0.336 0.000 0.986 17 K CB -0.195 32.022 32.500 -0.473 0.000 0.782 17 K HN 0.612 nan 8.250 nan 0.000 0.485 18 Y N 3.377 123.655 120.300 -0.036 0.000 2.385 18 Y HA 0.272 4.822 4.550 0.000 0.000 0.341 18 Y C -2.137 173.739 175.900 -0.039 0.000 0.965 18 Y CA -2.995 55.090 58.100 -0.025 0.000 1.180 18 Y CB 1.048 39.502 38.460 -0.009 0.000 1.139 18 Y HN 0.063 nan 8.280 nan 0.000 0.502 19 P HA 0.097 nan 4.420 nan 0.000 0.271 19 P C -0.856 176.482 177.300 0.064 0.000 1.216 19 P CA 0.095 63.220 63.100 0.042 0.000 0.771 19 P CB 1.601 33.327 31.700 0.044 0.000 0.864 20 V N 2.456 122.397 119.914 0.045 0.000 2.686 20 V HA 0.251 4.371 4.120 0.000 0.000 0.306 20 V C 0.262 176.416 176.094 0.099 0.000 1.065 20 V CA -0.662 61.686 62.300 0.079 0.000 0.894 20 V CB 1.973 33.859 31.823 0.104 0.000 1.004 20 V HN 0.542 nan 8.190 nan 0.000 0.424 21 S N 3.455 119.217 115.700 0.104 0.000 2.592 21 S HA 0.579 5.049 4.470 0.000 0.000 0.271 21 S C -0.094 174.658 174.600 0.253 0.000 1.326 21 S CA -0.512 57.760 58.200 0.120 0.000 1.024 21 S CB 0.521 63.779 63.200 0.097 0.000 0.921 21 S HN 0.491 nan 8.310 nan 0.000 0.527 22 F N 0.952 120.963 119.950 0.103 0.000 2.628 22 F HA -0.010 4.517 4.527 0.000 0.000 0.362 22 F C 1.735 177.575 175.800 0.067 0.000 1.148 22 F CA 0.042 58.097 58.000 0.092 0.000 1.352 22 F CB 0.534 39.585 39.000 0.085 0.000 1.081 22 F HN 0.487 nan 8.300 nan 0.000 0.605 23 T N 2.235 116.916 114.554 0.211 0.000 2.824 23 T HA 0.262 4.612 4.350 0.000 0.000 0.277 23 T C 1.183 175.922 174.700 0.065 0.000 0.975 23 T CA 0.087 62.246 62.100 0.100 0.000 0.966 23 T CB 1.582 70.479 68.868 0.047 0.000 1.054 23 T HN 0.715 nan 8.240 nan 0.000 0.533 24 K N 1.014 121.440 120.400 0.043 0.000 2.097 24 K HA -0.122 4.198 4.320 0.000 0.000 0.206 24 K C 1.811 178.409 176.600 -0.004 0.000 1.049 24 K CA 2.451 58.757 56.287 0.031 0.000 0.933 24 K CB -1.135 31.380 32.500 0.025 0.000 0.717 24 K HN 0.905 nan 8.250 nan 0.000 0.442 25 E N 0.856 121.040 120.200 -0.027 0.000 2.072 25 E HA -0.212 4.138 4.350 0.000 0.000 0.191 25 E C 2.274 178.804 176.600 -0.116 0.000 0.985 25 E CA 1.374 57.740 56.400 -0.056 0.000 0.801 25 E CB -0.283 29.386 29.700 -0.051 0.000 0.750 25 E HN 0.750 nan 8.360 nan 0.000 0.452 26 Q N 0.749 120.431 119.800 -0.197 0.000 2.050 26 Q HA -0.096 4.244 4.340 0.000 0.000 0.202 26 Q C 2.420 178.146 176.000 -0.456 0.000 0.980 26 Q CA 1.713 57.234 55.803 -0.470 0.000 0.840 26 Q CB -0.150 28.116 28.738 -0.786 0.000 0.898 26 Q HN 0.236 nan 8.270 nan 0.000 0.424 27 S N 0.650 116.248 115.700 -0.169 0.000 2.382 27 S HA -0.187 4.283 4.470 0.000 0.000 0.228 27 S C 2.021 176.646 174.600 0.042 0.000 1.027 27 S CA 0.966 59.221 58.200 0.091 0.000 0.991 27 S CB -0.331 62.983 63.200 0.190 0.000 0.823 27 S HN 0.506 nan 8.310 nan 0.000 0.469 28 A N 1.473 124.287 122.820 -0.011 0.000 1.865 28 A HA -0.214 4.106 4.320 0.000 0.000 0.217 28 A C 2.113 179.676 177.584 -0.035 0.000 1.191 28 A CA 1.644 53.670 52.037 -0.019 0.000 0.623 28 A CB -0.809 18.172 19.000 -0.033 0.000 0.826 28 A HN 0.528 nan 8.150 nan 0.000 0.444 29 Q N -0.755 119.014 119.800 -0.053 0.000 2.077 29 Q HA -0.185 4.155 4.340 0.000 0.000 0.206 29 Q C 2.460 178.518 176.000 0.096 0.000 0.989 29 Q CA 1.681 57.476 55.803 -0.013 0.000 0.853 29 Q CB -0.429 28.310 28.738 0.002 0.000 0.907 29 Q HN 0.696 nan 8.270 nan 0.000 0.418 30 A N 0.971 123.846 122.820 0.092 0.000 1.902 30 A HA -0.143 4.177 4.320 0.000 0.000 0.217 30 A C 2.312 180.020 177.584 0.206 0.000 1.181 30 A CA 1.638 53.809 52.037 0.223 0.000 0.623 30 A CB -0.901 18.277 19.000 0.296 0.000 0.818 30 A HN 0.425 nan 8.150 nan 0.000 0.443 31 A N -0.609 122.286 122.820 0.125 0.000 1.940 31 A HA -0.234 4.086 4.320 0.000 0.000 0.219 31 A C 2.147 179.739 177.584 0.014 0.000 1.176 31 A CA 1.696 53.780 52.037 0.078 0.000 0.631 31 A CB -0.550 18.480 19.000 0.050 0.000 0.814 31 A HN 0.671 nan 8.150 nan 0.000 0.446 32 Q N -1.526 118.232 119.800 -0.071 0.000 2.046 32 Q HA -0.222 4.118 4.340 0.000 0.000 0.200 32 Q C 2.074 177.908 176.000 -0.277 0.000 0.975 32 Q CA 1.615 57.282 55.803 -0.226 0.000 0.836 32 Q CB -0.330 28.187 28.738 -0.367 0.000 0.896 32 Q HN 0.904 nan 8.270 nan 0.000 0.428 33 W N 1.254 122.535 121.300 -0.032 0.000 2.338 33 W HA -0.250 4.410 4.660 0.000 0.000 0.304 33 W C 2.911 179.421 176.519 -0.016 0.000 1.212 33 W CA 1.588 58.910 57.345 -0.038 0.000 1.264 33 W CB -0.479 28.983 29.460 0.003 0.000 1.142 33 W HN 0.364 nan 8.180 nan 0.000 0.512 34 E N 0.105 120.440 120.200 0.224 0.000 2.118 34 E HA -0.224 4.126 4.350 0.000 0.000 0.195 34 E C 1.710 178.347 176.600 0.063 0.000 0.992 34 E CA 2.030 58.517 56.400 0.146 0.000 0.804 34 E CB -1.131 28.650 29.700 0.135 0.000 0.741 34 E HN 0.303 nan 8.360 nan 0.000 0.458 35 S N -0.087 115.621 115.700 0.012 0.000 2.368 35 S HA -0.137 4.333 4.470 0.000 0.000 0.225 35 S C 2.469 177.038 174.600 -0.052 0.000 1.030 35 S CA 1.856 60.039 58.200 -0.028 0.000 0.999 35 S CB -0.406 62.758 63.200 -0.060 0.000 0.844 35 S HN 0.844 nan 8.310 nan 0.000 0.459 36 V N 0.721 120.565 119.914 -0.116 0.000 2.343 36 V HA -0.112 4.008 4.120 0.000 0.000 0.247 36 V C 1.982 178.064 176.094 -0.019 0.000 1.051 36 V CA 1.511 63.704 62.300 -0.177 0.000 1.036 36 V CB -1.107 30.439 31.823 -0.461 0.000 0.654 36 V HN 0.405 nan 8.190 nan 0.000 0.451 37 L N 0.611 121.867 121.223 0.054 0.000 2.012 37 L HA -0.129 4.211 4.340 0.000 0.000 0.210 37 L C 3.308 180.197 176.870 0.031 0.000 1.073 37 L CA 2.717 57.597 54.840 0.068 0.000 0.748 37 L CB -1.081 41.035 42.059 0.094 0.000 0.891 37 L HN 0.512 nan 8.230 nan 0.000 0.431 38 K N 0.135 120.546 120.400 0.020 0.000 2.103 38 K HA -0.174 4.146 4.320 0.000 0.000 0.207 38 K C 2.054 178.661 176.600 0.012 0.000 1.048 38 K CA 1.868 58.161 56.287 0.010 0.000 0.930 38 K CB -1.313 31.192 32.500 0.008 0.000 0.716 38 K HN 0.592 nan 8.250 nan 0.000 0.444 39 S N -1.452 114.255 115.700 0.012 0.000 2.593 39 S HA 0.371 4.841 4.470 0.000 0.000 0.217 39 S C 1.521 176.140 174.600 0.032 0.000 0.966 39 S CA 0.627 58.839 58.200 0.020 0.000 0.914 39 S CB -0.362 62.850 63.200 0.020 0.000 0.776 39 S HN 1.678 nan 8.310 nan 0.000 0.523 40 G N 1.474 110.294 108.800 0.034 0.000 2.246 40 G HA2 -0.214 3.746 3.960 0.000 0.000 0.273 40 G HA3 -0.214 3.746 3.960 0.000 0.000 0.273 40 G C 0.301 175.242 174.900 0.069 0.000 1.055 40 G CA 0.259 45.385 45.100 0.044 0.000 0.851 40 G HN 0.527 nan 8.290 nan 0.000 0.500 41 Q N -0.675 119.176 119.800 0.084 0.000 2.172 41 Q HA 0.274 4.614 4.340 0.000 0.000 0.217 41 Q C 2.282 178.441 176.000 0.265 0.000 0.832 41 Q CA -0.558 55.343 55.803 0.164 0.000 1.010 41 Q CB 0.246 29.093 28.738 0.181 0.000 1.133 41 Q HN 0.590 nan 8.270 nan 0.000 0.489 42 I N 0.593 121.269 120.570 0.177 0.000 2.286 42 I HA -0.284 3.886 4.170 0.000 0.000 0.248 42 I C 2.370 178.621 176.117 0.224 0.000 1.115 42 I CA 1.491 62.919 61.300 0.213 0.000 1.392 42 I CB -0.524 37.563 38.000 0.146 0.000 1.065 42 I HN 0.374 nan 8.210 nan 0.000 0.418 43 Q N 1.110 121.003 119.800 0.155 0.000 2.002 43 Q HA -0.162 4.178 4.340 0.000 0.000 0.204 43 Q C -0.644 175.435 176.000 0.132 0.000 0.988 43 Q CA 2.252 58.123 55.803 0.113 0.000 0.843 43 Q CB -0.696 28.086 28.738 0.073 0.000 0.908 43 Q HN 0.309 nan 8.270 nan 0.000 0.420 44 P HA -0.128 nan 4.420 nan 0.000 0.228 44 P C -0.229 177.051 177.300 -0.034 0.000 1.151 44 P CA 1.388 64.512 63.100 0.040 0.000 0.770 44 P CB -0.065 31.630 31.700 -0.008 0.000 0.786 45 H N -1.710 117.429 119.070 0.116 0.000 2.549 45 H HA 0.248 4.804 4.556 0.000 0.000 0.279 45 H C 1.882 177.337 175.328 0.211 0.000 1.018 45 H CA -0.107 56.037 56.048 0.160 0.000 1.175 45 H CB -0.484 29.406 29.762 0.214 0.000 1.485 45 H HN 0.001 nan 8.280 nan 0.000 0.543 46 L N 0.084 121.458 121.223 0.252 0.000 2.042 46 L HA -0.198 4.142 4.340 0.000 0.000 0.210 46 L C 1.587 178.619 176.870 0.271 0.000 1.076 46 L CA 1.305 56.280 54.840 0.225 0.000 0.749 46 L CB -0.098 42.053 42.059 0.154 0.000 0.893 46 L HN 0.323 nan 8.230 nan 0.000 0.432 47 D N -0.530 120.013 120.400 0.239 0.000 2.117 47 D HA -0.238 4.402 4.640 0.000 0.000 0.197 47 D C 2.111 178.510 176.300 0.164 0.000 0.987 47 D CA 1.085 55.198 54.000 0.188 0.000 0.829 47 D CB -0.129 40.736 40.800 0.108 0.000 0.961 47 D HN 0.371 nan 8.370 nan 0.000 0.460 48 Q N -0.116 119.789 119.800 0.175 0.000 2.119 48 Q HA -0.132 4.208 4.340 0.000 0.000 0.201 48 Q C 2.150 178.309 176.000 0.264 0.000 0.972 48 Q CA 0.641 56.560 55.803 0.193 0.000 0.847 48 Q CB -0.069 28.785 28.738 0.193 0.000 0.903 48 Q HN 0.172 nan 8.270 nan 0.000 0.433 49 L N 1.256 122.663 121.223 0.306 0.000 2.046 49 L HA -0.180 4.161 4.340 0.000 0.000 0.208 49 L C 1.969 178.853 176.870 0.022 0.000 1.077 49 L CA 1.971 56.885 54.840 0.123 0.000 0.747 49 L CB -0.922 41.101 42.059 -0.061 0.000 0.896 49 L HN 0.320 nan 8.230 nan 0.000 0.432 50 N N -0.578 118.196 118.700 0.124 0.000 2.104 50 N HA -0.228 4.512 4.740 0.000 0.000 0.190 50 N C 1.960 177.575 175.510 0.175 0.000 1.024 50 N CA 1.673 54.831 53.050 0.180 0.000 0.853 50 N CB -0.092 38.543 38.487 0.247 0.000 1.008 50 N HN 0.369 nan 8.380 nan 0.000 0.424 51 L N 1.410 122.707 121.223 0.124 0.000 2.017 51 L HA -0.083 4.257 4.340 0.000 0.000 0.208 51 L C 2.341 179.207 176.870 -0.007 0.000 1.073 51 L CA 1.223 56.096 54.840 0.055 0.000 0.745 51 L CB -0.849 41.243 42.059 0.054 0.000 0.894 51 L HN -0.047 nan 8.230 nan 0.000 0.432 52 V N -0.142 119.788 119.914 0.027 0.000 2.282 52 V HA -0.340 3.780 4.120 0.000 0.000 0.249 52 V C 2.560 178.595 176.094 -0.098 0.000 1.057 52 V CA 2.283 64.581 62.300 -0.003 0.000 1.032 52 V CB -0.574 31.297 31.823 0.080 0.000 0.645 52 V HN 0.455 nan 8.190 nan 0.000 0.447 53 L N -0.729 120.415 121.223 -0.132 0.000 2.376 53 L HA -0.080 4.260 4.340 0.000 0.000 0.219 53 L C 2.611 179.386 176.870 -0.158 0.000 1.133 53 L CA 0.902 55.643 54.840 -0.165 0.000 0.816 53 L CB -0.541 41.406 42.059 -0.186 0.000 0.933 53 L HN 0.275 nan 8.230 nan 0.000 0.449 54 R N 0.391 120.719 120.500 -0.288 0.000 2.103 54 R HA -0.194 4.146 4.340 0.000 0.000 0.242 54 R C 1.048 177.149 176.300 -0.331 0.000 1.142 54 R CA 2.003 57.706 56.100 -0.662 0.000 0.960 54 R CB 0.066 29.952 30.300 -0.689 0.000 0.858 54 R HN 0.345 nan 8.270 nan 0.000 0.439 55 D N -0.931 119.340 120.400 -0.214 0.000 2.441 55 D HA 0.114 4.754 4.640 0.000 0.000 0.210 55 D C -0.399 175.821 176.300 -0.134 0.000 1.102 55 D CA 0.204 54.113 54.000 -0.152 0.000 0.840 55 D CB 0.390 41.122 40.800 -0.114 0.000 0.990 55 D HN 0.165 nan 8.370 nan 0.000 0.505 56 N N 0.130 118.740 118.700 -0.151 0.000 2.296 56 N HA 0.147 4.887 4.740 0.000 0.000 0.294 56 N C 0.605 175.980 175.510 -0.226 0.000 1.033 56 N CA -0.140 52.816 53.050 -0.156 0.000 0.839 56 N CB 2.480 40.894 38.487 -0.123 0.000 1.395 56 N HN -0.271 nan 8.380 nan 0.000 0.479 57 T N 1.085 115.459 114.554 -0.300 0.000 2.708 57 T HA 0.012 4.362 4.350 0.000 0.000 0.266 57 T C 0.277 174.509 174.700 -0.780 0.000 1.037 57 T CA 1.591 63.349 62.100 -0.569 0.000 1.146 57 T CB -0.062 68.384 68.868 -0.704 0.000 0.865 57 T HN 0.411 nan 8.240 nan 0.000 0.435 58 F N -1.406 118.459 119.950 -0.142 0.000 2.618 58 F HA 0.508 5.035 4.527 0.000 0.000 0.332 58 F C 1.085 176.761 175.800 -0.207 0.000 1.061 58 F CA -1.140 56.778 58.000 -0.137 0.000 0.974 58 F CB 1.206 40.126 39.000 -0.134 0.000 1.310 58 F HN -0.243 nan 8.300 nan 0.000 0.491 59 I N 0.602 121.147 120.570 -0.043 0.000 2.394 59 I HA -0.127 4.043 4.170 0.000 0.000 0.251 59 I C 0.917 176.982 176.117 -0.086 0.000 1.136 59 I CA 1.294 62.448 61.300 -0.244 0.000 1.425 59 I CB 0.177 37.876 38.000 -0.501 0.000 1.079 59 I HN 0.336 nan 8.210 nan 0.000 0.425 60 V N 0.562 120.440 119.914 -0.059 0.000 3.249 60 V HA 0.201 4.321 4.120 0.000 0.000 0.338 60 V C 0.810 176.820 176.094 -0.139 0.000 1.363 60 V CA 0.157 62.399 62.300 -0.097 0.000 1.205 60 V CB -0.630 31.074 31.823 -0.199 0.000 1.164 60 V HN 0.495 nan 8.190 nan 0.000 0.458 61 S N 1.216 116.872 115.700 -0.074 0.000 3.749 61 S HA -0.151 4.319 4.470 0.000 0.000 0.348 61 S C 0.648 175.212 174.600 -0.060 0.000 1.045 61 S CA 0.992 59.153 58.200 -0.064 0.000 1.051 61 S CB -1.341 61.816 63.200 -0.071 0.000 0.898 61 S HN 0.985 nan 8.310 nan 0.000 0.472 62 T N -1.682 112.844 114.554 -0.048 0.000 2.937 62 T HA 0.748 5.098 4.350 0.000 0.000 0.283 62 T C 1.085 175.839 174.700 0.089 0.000 1.012 62 T CA -1.109 60.946 62.100 -0.074 0.000 0.997 62 T CB 1.042 69.639 68.868 -0.453 0.000 1.136 62 T HN 0.101 nan 8.240 nan 0.000 0.551 63 L N 0.054 121.375 121.223 0.164 0.000 2.599 63 L HA 0.261 4.601 4.340 0.000 0.000 0.230 63 L C -0.128 176.973 176.870 0.385 0.000 1.141 63 L CA 0.041 55.050 54.840 0.281 0.000 0.877 63 L CB -0.538 41.678 42.059 0.261 0.000 1.009 63 L HN 0.711 nan 8.230 nan 0.000 0.447 64 Y N -3.280 117.066 120.300 0.076 0.000 2.588 64 Y HA 0.659 5.209 4.550 0.000 0.000 0.343 64 Y C -3.036 172.362 175.900 -0.835 0.000 1.065 64 Y CA -3.261 54.670 58.100 -0.281 0.000 1.038 64 Y CB 0.512 38.884 38.460 -0.147 0.000 1.297 64 Y HN -0.273 nan 8.280 nan 0.000 0.467 65 P HA 0.163 nan 4.420 nan 0.000 0.275 65 P C -0.373 176.737 177.300 -0.316 0.000 1.227 65 P CA 0.117 62.628 63.100 -0.982 0.000 0.781 65 P CB 1.603 32.915 31.700 -0.646 0.000 0.906 66 T N -2.039 112.375 114.554 -0.234 0.000 2.938 66 T HA 0.294 4.644 4.350 0.000 0.000 0.285 66 T C 1.490 176.169 174.700 -0.035 0.000 1.028 66 T CA -0.221 61.862 62.100 -0.029 0.000 1.005 66 T CB 0.481 69.371 68.868 0.036 0.000 1.157 66 T HN 0.315 nan 8.240 nan 0.000 0.550 67 S N -0.122 115.559 115.700 -0.031 0.000 2.419 67 S HA -0.122 4.348 4.470 0.000 0.000 0.233 67 S C 1.862 176.302 174.600 -0.266 0.000 1.016 67 S CA 1.416 59.499 58.200 -0.195 0.000 0.974 67 S CB -1.481 61.615 63.200 -0.173 0.000 0.786 67 S HN 0.797 nan 8.310 nan 0.000 0.492 68 T N 2.650 117.205 114.554 0.001 0.000 2.746 68 T HA -0.117 4.234 4.350 0.000 0.000 0.267 68 T C 1.463 176.217 174.700 0.090 0.000 1.039 68 T CA 1.548 63.715 62.100 0.112 0.000 1.142 68 T CB -0.609 68.368 68.868 0.180 0.000 0.866 68 T HN 0.487 nan 8.240 nan 0.000 0.444 69 D N 0.808 121.263 120.400 0.090 0.000 2.123 69 D HA -0.092 4.548 4.640 0.000 0.000 0.196 69 D C 2.256 178.715 176.300 0.264 0.000 0.992 69 D CA 1.041 55.203 54.000 0.270 0.000 0.833 69 D CB -0.185 40.764 40.800 0.249 0.000 0.954 69 D HN 0.219 nan 8.370 nan 0.000 0.455 70 V N 0.915 120.864 119.914 0.059 0.000 2.307 70 V HA -0.230 3.890 4.120 0.000 0.000 0.245 70 V C 2.078 178.289 176.094 0.194 0.000 1.045 70 V CA 1.683 64.018 62.300 0.058 0.000 1.024 70 V CB -0.709 31.059 31.823 -0.090 0.000 0.651 70 V HN 0.275 nan 8.190 nan 0.000 0.449 71 H N -0.820 118.353 119.070 0.172 0.000 2.321 71 H HA -0.129 4.427 4.556 0.000 0.000 0.300 71 H C 2.291 177.715 175.328 0.160 0.000 1.087 71 H CA 1.455 57.591 56.048 0.147 0.000 1.319 71 H CB -0.073 29.765 29.762 0.127 0.000 1.379 71 H HN 0.249 nan 8.280 nan 0.000 0.501 72 V N 0.830 120.930 119.914 0.311 0.000 2.343 72 V HA -0.253 3.867 4.120 0.000 0.000 0.247 72 V C 2.102 178.410 176.094 0.357 0.000 1.051 72 V CA 1.736 64.183 62.300 0.245 0.000 1.036 72 V CB -0.634 31.215 31.823 0.043 0.000 0.654 72 V HN 0.350 nan 8.190 nan 0.000 0.451 73 F N 1.410 121.541 119.950 0.301 0.000 2.126 73 F HA -0.211 4.316 4.527 0.000 0.000 0.299 73 F C 2.401 178.230 175.800 0.047 0.000 1.096 73 F CA 2.293 60.350 58.000 0.095 0.000 1.255 73 F CB -0.267 38.579 39.000 -0.257 0.000 0.997 73 F HN 0.214 nan 8.300 nan 0.000 0.479 74 E N -0.394 119.796 120.200 -0.017 0.000 2.204 74 E HA -0.143 4.207 4.350 0.000 0.000 0.195 74 E C 2.027 178.544 176.600 -0.138 0.000 0.990 74 E CA 1.266 57.584 56.400 -0.136 0.000 0.821 74 E CB -0.005 29.740 29.700 0.076 0.000 0.750 74 E HN 0.386 nan 8.360 nan 0.000 0.477 75 V N 0.105 119.996 119.914 -0.039 0.000 2.685 75 V HA 0.001 4.121 4.120 0.000 0.000 0.244 75 V C 2.148 178.216 176.094 -0.044 0.000 1.054 75 V CA 1.248 63.536 62.300 -0.021 0.000 1.076 75 V CB 0.135 31.983 31.823 0.042 0.000 0.725 75 V HN 0.338 nan 8.190 nan 0.000 0.467 76 A N 0.179 122.990 122.820 -0.015 0.000 1.929 76 A HA -0.130 4.190 4.320 0.000 0.000 0.216 76 A C 2.096 179.629 177.584 -0.086 0.000 1.176 76 A CA 1.781 53.825 52.037 0.012 0.000 0.628 76 A CB -0.463 18.649 19.000 0.187 0.000 0.816 76 A HN 0.432 nan 8.150 nan 0.000 0.444 77 L N 1.011 122.069 121.223 -0.275 0.000 1.970 77 L HA -0.063 4.278 4.340 0.000 0.000 0.212 77 L C -0.677 176.083 176.870 -0.184 0.000 1.071 77 L CA 2.782 57.425 54.840 -0.328 0.000 0.751 77 L CB -1.388 40.218 42.059 -0.755 0.000 0.889 77 L HN 0.205 nan 8.230 nan 0.000 0.432 78 P HA -0.190 nan 4.420 nan 0.000 0.218 78 P C 2.194 179.453 177.300 -0.070 0.000 1.148 78 P CA 1.656 64.695 63.100 -0.100 0.000 0.822 78 P CB -0.098 31.550 31.700 -0.087 0.000 0.784 79 L N -1.013 120.168 121.223 -0.071 0.000 2.056 79 L HA -0.120 4.220 4.340 0.000 0.000 0.207 79 L C 2.653 179.473 176.870 -0.083 0.000 1.078 79 L CA 1.135 55.938 54.840 -0.062 0.000 0.749 79 L CB -0.768 41.258 42.059 -0.056 0.000 0.901 79 L HN -0.107 nan 8.230 nan 0.000 0.433 80 I N 0.083 120.594 120.570 -0.099 0.000 2.252 80 I HA -0.235 3.935 4.170 0.000 0.000 0.245 80 I C 2.471 178.569 176.117 -0.032 0.000 1.102 80 I CA 1.391 62.627 61.300 -0.107 0.000 1.385 80 I CB -0.902 37.050 38.000 -0.081 0.000 1.064 80 I HN 0.289 nan 8.210 nan 0.000 0.414 81 K N 0.581 120.967 120.400 -0.024 0.000 2.020 81 K HA -0.263 4.057 4.320 0.000 0.000 0.212 81 K C 1.924 178.525 176.600 0.002 0.000 1.050 81 K CA 1.986 58.272 56.287 -0.001 0.000 0.929 81 K CB -0.426 32.063 32.500 -0.017 0.000 0.714 81 K HN 0.379 nan 8.250 nan 0.000 0.443 82 D N 1.225 121.617 120.400 -0.013 0.000 2.133 82 D HA -0.202 4.439 4.640 0.000 0.000 0.195 82 D C 1.982 178.284 176.300 0.003 0.000 0.997 82 D CA 1.253 55.249 54.000 -0.006 0.000 0.840 82 D CB 0.014 40.807 40.800 -0.011 0.000 0.947 82 D HN 0.151 nan 8.370 nan 0.000 0.452 83 L N 0.254 121.475 121.223 -0.002 0.000 2.046 83 L HA -0.164 4.176 4.340 0.000 0.000 0.208 83 L C 2.844 179.739 176.870 0.042 0.000 1.077 83 L CA 0.576 55.429 54.840 0.022 0.000 0.747 83 L CB -0.278 41.785 42.059 0.007 0.000 0.896 83 L HN -0.019 nan 8.230 nan 0.000 0.432 84 V N -0.127 119.816 119.914 0.049 0.000 2.307 84 V HA -0.281 3.839 4.120 0.000 0.000 0.245 84 V C 2.706 178.813 176.094 0.022 0.000 1.045 84 V CA 1.822 64.154 62.300 0.053 0.000 1.024 84 V CB -0.801 31.093 31.823 0.117 0.000 0.651 84 V HN 0.481 nan 8.190 nan 0.000 0.449 85 A N 0.501 123.335 122.820 0.023 0.000 1.902 85 A HA -0.182 4.138 4.320 0.000 0.000 0.217 85 A C 2.395 179.982 177.584 0.006 0.000 1.181 85 A CA 2.145 54.190 52.037 0.013 0.000 0.623 85 A CB -0.656 18.351 19.000 0.012 0.000 0.818 85 A HN 0.684 nan 8.150 nan 0.000 0.443 86 S N -0.697 115.008 115.700 0.009 0.000 2.593 86 S HA 0.154 4.625 4.470 0.000 0.000 0.217 86 S C 0.830 175.433 174.600 0.005 0.000 0.966 86 S CA 0.523 58.727 58.200 0.007 0.000 0.914 86 S CB -0.668 62.539 63.200 0.011 0.000 0.776 86 S HN 0.406 nan 8.310 nan 0.000 0.523 87 S N 1.457 117.157 115.700 0.000 0.000 2.560 87 S HA 0.174 4.644 4.470 0.000 0.000 0.284 87 S C 1.131 175.721 174.600 -0.017 0.000 1.327 87 S CA -0.453 57.743 58.200 -0.007 0.000 1.055 87 S CB 0.398 63.578 63.200 -0.033 0.000 0.868 87 S HN 0.431 nan 8.310 nan 0.000 0.506 88 K N 2.077 122.469 120.400 -0.013 0.000 2.418 88 K HA 0.091 4.411 4.320 0.000 0.000 0.195 88 K C -0.084 176.498 176.600 -0.030 0.000 1.035 88 K CA 0.345 56.621 56.287 -0.017 0.000 1.003 88 K CB -0.018 32.477 32.500 -0.009 0.000 0.793 88 K HN 0.658 nan 8.250 nan 0.000 0.494 89 D N 0.013 120.386 120.400 -0.045 0.000 2.419 89 D HA 0.032 4.672 4.640 0.000 0.000 0.219 89 D C 0.683 176.913 176.300 -0.117 0.000 1.349 89 D CA -0.216 53.744 54.000 -0.067 0.000 0.964 89 D CB 1.164 41.934 40.800 -0.050 0.000 1.463 89 D HN -0.306 nan 8.370 nan 0.000 0.573 90 V N 4.546 124.356 119.914 -0.173 0.000 2.343 90 V HA -0.180 3.940 4.120 0.000 0.000 0.247 90 V C 2.588 178.377 176.094 -0.508 0.000 1.051 90 V CA 2.014 64.105 62.300 -0.347 0.000 1.036 90 V CB -0.399 31.200 31.823 -0.373 0.000 0.654 90 V HN 0.569 nan 8.190 nan 0.000 0.451 91 K N 0.287 120.502 120.400 -0.309 0.000 2.063 91 K HA -0.205 4.115 4.320 0.000 0.000 0.208 91 K C 2.305 178.849 176.600 -0.093 0.000 1.048 91 K CA 1.963 58.145 56.287 -0.174 0.000 0.928 91 K CB -0.237 32.229 32.500 -0.056 0.000 0.713 91 K HN 0.453 nan 8.250 nan 0.000 0.442 92 S N 0.105 115.752 115.700 -0.088 0.000 2.382 92 S HA -0.123 4.347 4.470 0.000 0.000 0.228 92 S C 1.850 176.426 174.600 -0.041 0.000 1.027 92 S CA 1.816 59.984 58.200 -0.053 0.000 0.991 92 S CB -0.373 62.798 63.200 -0.049 0.000 0.823 92 S HN 0.468 nan 8.310 nan 0.000 0.469 93 T N 1.249 115.777 114.554 -0.043 0.000 2.737 93 T HA -0.058 4.292 4.350 0.000 0.000 0.265 93 T C 1.501 176.327 174.700 0.210 0.000 1.038 93 T CA 1.134 63.279 62.100 0.074 0.000 1.144 93 T CB -0.408 68.500 68.868 0.067 0.000 0.866 93 T HN 0.341 nan 8.240 nan 0.000 0.434 94 Y N 2.199 122.540 120.300 0.067 0.000 2.165 94 Y HA -0.144 4.406 4.550 0.000 0.000 0.286 94 Y C 3.126 179.024 175.900 -0.004 0.000 1.155 94 Y CA 1.076 59.209 58.100 0.054 0.000 1.164 94 Y CB -1.749 36.731 38.460 0.033 0.000 0.978 94 Y HN 0.385 nan 8.280 nan 0.000 0.513 95 T N -4.233 110.397 114.554 0.126 0.000 2.962 95 T HA -0.104 4.246 4.350 0.000 0.000 0.270 95 T C 1.730 176.377 174.700 -0.089 0.000 1.088 95 T CA 1.626 63.733 62.100 0.012 0.000 1.127 95 T CB -0.693 68.175 68.868 0.001 0.000 0.883 95 T HN 0.229 nan 8.240 nan 0.000 0.493 96 T N 0.426 114.886 114.554 -0.157 0.000 2.985 96 T HA 0.116 4.466 4.350 0.000 0.000 0.266 96 T C 0.135 174.482 174.700 -0.588 0.000 1.076 96 T CA 0.634 62.481 62.100 -0.423 0.000 1.135 96 T CB -0.267 68.247 68.868 -0.590 0.000 0.890 96 T HN 0.644 nan 8.240 nan 0.000 0.480 97 Y N 0.078 120.379 120.300 0.002 0.000 2.672 97 Y HA 0.445 4.995 4.550 0.000 0.000 0.272 97 Y C 1.542 177.396 175.900 -0.077 0.000 1.055 97 Y CA -0.931 57.166 58.100 -0.005 0.000 1.151 97 Y CB 0.209 38.708 38.460 0.065 0.000 1.190 97 Y HN -0.109 nan 8.280 nan 0.000 0.574 98 R N 0.048 120.447 120.500 -0.169 0.000 2.112 98 R HA -0.203 4.137 4.340 0.000 0.000 0.242 98 R C 1.665 177.838 176.300 -0.213 0.000 1.137 98 R CA 2.278 58.208 56.100 -0.284 0.000 0.944 98 R CB -0.112 29.831 30.300 -0.595 0.000 0.857 98 R HN 0.460 nan 8.270 nan 0.000 0.435 99 H N -0.499 118.632 119.070 0.100 0.000 2.372 99 H HA -0.008 4.548 4.556 0.000 0.000 0.301 99 H C 2.305 177.714 175.328 0.136 0.000 1.065 99 H CA 1.407 57.502 56.048 0.077 0.000 1.364 99 H CB -0.363 29.413 29.762 0.024 0.000 1.406 99 H HN 0.242 nan 8.280 nan 0.000 0.521 100 I N 0.970 121.678 120.570 0.230 0.000 2.151 100 I HA -0.295 3.875 4.170 0.000 0.000 0.243 100 I C 2.500 178.834 176.117 0.362 0.000 1.080 100 I CA 1.223 62.707 61.300 0.307 0.000 1.339 100 I CB -0.350 37.804 38.000 0.257 0.000 1.039 100 I HN 0.117 nan 8.210 nan 0.000 0.409 101 L N 0.200 121.555 121.223 0.220 0.000 2.046 101 L HA -0.227 4.113 4.340 0.000 0.000 0.208 101 L C 2.828 179.779 176.870 0.136 0.000 1.077 101 L CA 1.294 56.220 54.840 0.142 0.000 0.747 101 L CB -0.603 41.478 42.059 0.038 0.000 0.896 101 L HN 0.281 nan 8.230 nan 0.000 0.432 102 R N -0.331 120.260 120.500 0.150 0.000 2.091 102 R HA -0.263 4.077 4.340 0.000 0.000 0.238 102 R C 2.271 178.703 176.300 0.219 0.000 1.136 102 R CA 2.231 58.420 56.100 0.148 0.000 0.959 102 R CB -0.533 29.852 30.300 0.142 0.000 0.856 102 R HN 0.449 nan 8.270 nan 0.000 0.437 103 W N 1.141 122.479 121.300 0.064 0.000 2.409 103 W HA -0.026 4.634 4.660 0.000 0.000 0.299 103 W C 1.697 178.295 176.519 0.132 0.000 1.203 103 W CA 1.048 58.438 57.345 0.075 0.000 1.298 103 W CB -0.214 29.267 29.460 0.036 0.000 1.127 103 W HN 0.008 nan 8.180 nan 0.000 0.528 104 I N 0.677 121.322 120.570 0.125 0.000 2.163 104 I HA -0.327 3.843 4.170 0.000 0.000 0.243 104 I C 2.289 178.388 176.117 -0.031 0.000 1.085 104 I CA 2.010 63.320 61.300 0.018 0.000 1.347 104 I CB -0.751 37.366 38.000 0.195 0.000 1.044 104 I HN -0.034 nan 8.210 nan 0.000 0.408 105 D N 0.307 120.721 120.400 0.023 0.000 2.116 105 D HA -0.275 4.365 4.640 0.000 0.000 0.193 105 D C 2.039 178.306 176.300 -0.056 0.000 0.998 105 D CA 1.568 55.564 54.000 -0.007 0.000 0.836 105 D CB -0.270 40.542 40.800 0.019 0.000 0.951 105 D HN 0.349 nan 8.370 nan 0.000 0.449 106 Y N 0.149 120.370 120.300 -0.132 0.000 2.070 106 Y HA -0.240 4.310 4.550 0.000 0.000 0.280 106 Y C 2.324 178.046 175.900 -0.297 0.000 1.148 106 Y CA 1.902 59.914 58.100 -0.147 0.000 1.125 106 Y CB -0.177 38.245 38.460 -0.064 0.000 0.975 106 Y HN -0.048 nan 8.280 nan 0.000 0.492 107 M N 0.426 119.814 119.600 -0.353 0.000 2.254 107 M HA -0.179 4.302 4.480 0.000 0.000 0.265 107 M C 2.157 177.968 176.300 -0.816 0.000 1.066 107 M CA 1.771 56.617 55.300 -0.757 0.000 1.123 107 M CB -1.270 30.368 32.600 -1.604 0.000 1.388 107 M HN 0.600 nan 8.290 nan 0.000 0.425 108 Q N -0.625 118.844 119.800 -0.551 0.000 2.245 108 Q HA -0.108 4.232 4.340 0.000 0.000 0.201 108 Q C 1.260 177.149 176.000 -0.185 0.000 0.955 108 Q CA 1.494 57.167 55.803 -0.218 0.000 0.870 108 Q CB -0.430 28.351 28.738 0.070 0.000 0.945 108 Q HN 0.450 nan 8.270 nan 0.000 0.461 109 N N 0.686 119.243 118.700 -0.237 0.000 2.250 109 N HA -0.054 4.686 4.740 0.000 0.000 0.181 109 N C 1.580 176.929 175.510 -0.269 0.000 1.017 109 N CA 0.781 53.697 53.050 -0.223 0.000 0.866 109 N CB -0.016 38.327 38.487 -0.239 0.000 0.985 109 N HN 0.172 nan 8.380 nan 0.000 0.429 110 L N 0.661 121.655 121.223 -0.382 0.000 1.989 110 L HA -0.036 4.304 4.340 0.000 0.000 0.211 110 L C 1.307 178.044 176.870 -0.221 0.000 1.071 110 L CA 1.662 56.298 54.840 -0.339 0.000 0.749 110 L CB -0.288 41.551 42.059 -0.367 0.000 0.890 110 L HN 0.191 nan 8.230 nan 0.000 0.431 111 L N -0.508 120.579 121.223 -0.226 0.000 2.591 111 L HA 0.063 4.403 4.340 0.000 0.000 0.228 111 L C 0.359 177.178 176.870 -0.084 0.000 1.133 111 L CA 0.023 54.781 54.840 -0.138 0.000 0.880 111 L CB -0.569 41.413 42.059 -0.128 0.000 1.033 111 L HN 0.331 nan 8.230 nan 0.000 0.450 112 E N 0.319 120.459 120.200 -0.099 0.000 2.183 112 E HA -0.190 4.160 4.350 0.000 0.000 0.196 112 E C -0.178 176.405 176.600 -0.028 0.000 1.364 112 E CA -0.170 56.192 56.400 -0.064 0.000 0.700 112 E CB -1.115 28.552 29.700 -0.056 0.000 1.106 112 E HN 0.138 nan 8.360 nan 0.000 0.347 113 V N 1.789 121.698 119.914 -0.010 0.000 2.763 113 V HA -0.016 4.104 4.120 0.000 0.000 0.306 113 V C 1.141 177.243 176.094 0.013 0.000 1.059 113 V CA 0.624 62.942 62.300 0.031 0.000 1.138 113 V CB 1.447 33.326 31.823 0.092 0.000 0.940 113 V HN 0.545 nan 8.190 nan 0.000 0.489 114 S N 3.608 119.316 115.700 0.013 0.000 2.563 114 S HA 0.009 4.479 4.470 0.000 0.000 0.284 114 S C 1.348 175.951 174.600 0.005 0.000 1.331 114 S CA 0.175 58.378 58.200 0.005 0.000 1.047 114 S CB 0.788 63.990 63.200 0.005 0.000 0.859 114 S HN 0.734 nan 8.310 nan 0.000 0.514 115 S N 2.505 118.205 115.700 0.000 0.000 2.407 115 S HA -0.140 4.330 4.470 0.000 0.000 0.235 115 S C 1.864 176.467 174.600 0.004 0.000 1.036 115 S CA 1.979 60.179 58.200 0.001 0.000 1.013 115 S CB -0.819 62.380 63.200 -0.001 0.000 0.820 115 S HN 0.897 nan 8.310 nan 0.000 0.476 116 T N 1.270 115.826 114.554 0.004 0.000 2.851 116 T HA -0.019 4.331 4.350 0.000 0.000 0.262 116 T C 1.227 175.929 174.700 0.003 0.000 1.043 116 T CA 1.095 63.197 62.100 0.004 0.000 1.140 116 T CB -0.260 68.609 68.868 0.002 0.000 0.872 116 T HN 0.300 nan 8.240 nan 0.000 0.446 117 D N 1.105 121.508 120.400 0.004 0.000 2.305 117 D HA 0.056 4.696 4.640 0.000 0.000 0.206 117 D C 0.970 177.272 176.300 0.002 0.000 0.974 117 D CA 0.457 54.456 54.000 -0.001 0.000 0.871 117 D CB -0.005 40.794 40.800 -0.001 0.000 0.947 117 D HN 0.561 nan 8.370 nan 0.000 0.516 118 K N 0.610 121.019 120.400 0.015 0.000 2.202 118 K HA 0.199 4.519 4.320 0.000 0.000 0.264 118 K C -0.120 176.494 176.600 0.023 0.000 1.010 118 K CA -0.587 55.718 56.287 0.029 0.000 0.940 118 K CB 1.218 33.736 32.500 0.030 0.000 0.983 118 K HN -0.065 nan 8.250 nan 0.000 0.475 119 L N 2.916 124.158 121.223 0.031 0.000 2.315 119 L HA 0.123 4.463 4.340 0.000 0.000 0.283 119 L C -0.306 176.578 176.870 0.024 0.000 1.089 119 L CA -0.045 54.814 54.840 0.032 0.000 0.833 119 L CB 0.555 42.637 42.059 0.039 0.000 1.170 119 L HN 0.754 nan 8.230 nan 0.000 0.442 120 E N 4.719 124.936 120.200 0.028 0.000 2.259 120 E HA 0.224 4.574 4.350 0.000 0.000 0.281 120 E C -0.498 176.112 176.600 0.017 0.000 1.037 120 E CA -0.607 55.805 56.400 0.020 0.000 0.854 120 E CB 1.142 30.858 29.700 0.027 0.000 1.051 120 E HN 0.371 nan 8.360 nan 0.000 0.409 121 I N 0.000 120.552 120.570 -0.031 0.000 2.984 121 I HA 0.000 4.170 4.170 0.000 0.000 0.288 121 I CA 0.000 61.221 61.300 -0.131 0.000 1.566 121 I CB 0.000 37.907 38.000 -0.155 0.000 1.214 121 I HN 0.000 nan 8.210 nan 0.000 0.494