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 2ghz_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTPPGHSAL MKGTLTLK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.538 177.584 -0.076 0.000 1.274 1 A CA 0.000 51.986 52.037 -0.084 0.000 0.836 1 A CB 0.000 18.957 19.000 -0.071 0.000 0.831 2 E N 0.001 120.174 120.200 -0.044 0.000 2.153 2 E HA -0.108 4.185 4.350 -0.095 0.000 0.194 2 E C 0.838 177.456 176.600 0.029 0.000 0.988 2 E CA 2.331 58.728 56.400 -0.005 0.000 0.811 2 E CB -0.362 29.340 29.700 0.003 0.000 0.746 2 E HN 0.542 nan 8.360 nan 0.000 0.466 3 c N 1.562 120.141 118.600 -0.035 0.000 2.336 3 c HA 0.516 5.029 4.570 -0.095 0.000 0.332 3 c C 0.107 173.897 174.090 -0.501 0.000 1.375 3 c CA -0.001 56.310 56.329 -0.030 0.000 1.785 3 c CB -1.940 40.550 42.510 -0.032 0.000 2.407 3 c HN 0.375 nan 8.230 nan 0.000 0.562 4 S N -0.932 114.461 115.700 -0.513 0.000 2.607 4 S HA 0.827 5.240 4.470 -0.095 0.000 0.273 4 S C -1.339 172.948 174.600 -0.521 0.000 1.148 4 S CA -0.600 57.102 58.200 -0.830 0.000 0.833 4 S CB 1.928 64.824 63.200 -0.507 0.000 1.130 4 S HN 0.158 nan 8.310 nan 0.000 0.470 5 V N 0.772 120.370 119.914 -0.527 0.000 3.012 5 V HA 0.578 4.642 4.120 -0.095 0.000 0.307 5 V C -2.036 173.883 176.094 -0.293 0.000 1.166 5 V CA -0.659 61.488 62.300 -0.255 0.000 0.974 5 V CB 2.263 34.043 31.823 -0.071 0.000 1.040 5 V HN 1.068 nan 8.190 nan 0.000 0.428 6 D N 5.476 125.756 120.400 -0.201 0.000 2.193 6 D HA 0.584 5.167 4.640 -0.095 0.000 0.244 6 D C -0.634 175.567 176.300 -0.166 0.000 1.064 6 D CA -0.039 53.853 54.000 -0.179 0.000 0.845 6 D CB 1.824 42.556 40.800 -0.112 0.000 1.148 6 D HN 0.304 nan 8.370 nan 0.000 0.464 7 I N 1.431 121.892 120.570 -0.182 0.000 2.608 7 I HA 0.257 4.370 4.170 -0.095 0.000 0.295 7 I C -0.122 175.994 176.117 -0.001 0.000 1.049 7 I CA -0.672 60.540 61.300 -0.147 0.000 1.063 7 I CB 1.893 39.685 38.000 -0.346 0.000 1.248 7 I HN 0.151 nan 8.210 nan 0.000 0.424 8 Q N 2.816 122.673 119.800 0.094 0.000 2.337 8 Q HA 0.693 4.976 4.340 -0.095 0.000 0.266 8 Q C -0.100 176.042 176.000 0.237 0.000 1.023 8 Q CA -0.706 55.186 55.803 0.147 0.000 0.829 8 Q CB 3.009 31.808 28.738 0.101 0.000 1.306 8 Q HN 0.858 nan 8.270 nan 0.000 0.449 9 G N 1.799 110.673 108.800 0.123 0.000 2.470 9 G HA2 0.459 4.362 3.960 -0.095 0.000 0.320 9 G HA3 0.459 4.362 3.960 -0.095 0.000 0.320 9 G C -0.763 173.981 174.900 -0.260 0.000 1.245 9 G CA -0.458 44.494 45.100 -0.247 0.000 0.935 9 G HN 0.645 nan 8.290 nan 0.000 0.476 10 N N 0.314 118.898 118.700 -0.193 0.000 2.671 10 N HA 0.293 4.976 4.740 -0.095 0.000 0.303 10 N C 0.126 175.705 175.510 0.116 0.000 1.277 10 N CA -0.959 52.091 53.050 -0.001 0.000 0.933 10 N CB 0.932 39.440 38.487 0.036 0.000 1.190 10 N HN 0.153 nan 8.380 nan 0.000 0.600 11 D N -1.100 119.407 120.400 0.177 0.000 2.348 11 D HA -0.051 4.532 4.640 -0.095 0.000 0.216 11 D C 0.282 176.624 176.300 0.070 0.000 0.970 11 D CA 1.068 55.172 54.000 0.173 0.000 0.889 11 D CB -0.034 40.852 40.800 0.142 0.000 0.912 11 D HN 0.509 nan 8.370 nan 0.000 0.524 12 Q N -0.640 119.174 119.800 0.022 0.000 2.204 12 Q HA 0.312 4.595 4.340 -0.095 0.000 0.209 12 Q C 0.232 176.174 176.000 -0.098 0.000 0.861 12 Q CA -0.159 55.628 55.803 -0.028 0.000 0.971 12 Q CB 0.005 28.734 28.738 -0.016 0.000 1.095 12 Q HN 0.113 nan 8.270 nan 0.000 0.486 13 M N 0.138 119.650 119.600 -0.147 0.000 2.353 13 M HA -0.284 4.139 4.480 -0.095 0.000 0.202 13 M C -1.088 175.027 176.300 -0.309 0.000 0.434 13 M CA 0.786 55.890 55.300 -0.327 0.000 0.477 13 M CB -1.718 30.633 32.600 -0.415 0.000 1.592 13 M HN 0.259 nan 8.290 nan 0.000 0.895 14 Q N -0.202 119.432 119.800 -0.277 0.000 2.340 14 Q HA 0.673 4.956 4.340 -0.095 0.000 0.268 14 Q C -0.732 175.160 176.000 -0.181 0.000 1.031 14 Q CA -0.716 54.979 55.803 -0.180 0.000 0.804 14 Q CB 1.836 30.539 28.738 -0.059 0.000 1.286 14 Q HN 0.163 nan 8.270 nan 0.000 0.448 15 F N 1.979 121.899 119.950 -0.051 0.000 2.382 15 F HA 0.112 4.589 4.527 -0.084 0.000 0.331 15 F C 1.506 177.337 175.800 0.051 0.000 1.121 15 F CA -0.833 57.182 58.000 0.024 0.000 1.183 15 F CB 0.639 39.749 39.000 0.183 0.000 1.207 15 F HN 0.588 nan 8.300 nan 0.000 0.555 16 N N -0.612 118.260 118.700 0.285 0.000 2.383 16 N HA -0.016 4.667 4.740 -0.095 0.000 0.192 16 N C -0.040 175.557 175.510 0.144 0.000 1.141 16 N CA 0.271 53.417 53.050 0.161 0.000 0.851 16 N CB 0.188 38.738 38.487 0.105 0.000 0.976 16 N HN 0.513 nan 8.380 nan 0.000 0.465 17 T N -0.294 114.380 114.554 0.200 0.000 2.868 17 T HA 0.341 4.634 4.350 -0.095 0.000 0.306 17 T C -0.793 174.109 174.700 0.337 0.000 1.224 17 T CA -0.884 61.338 62.100 0.202 0.000 1.012 17 T CB 0.861 69.811 68.868 0.137 0.000 1.221 17 T HN 0.391 nan 8.240 nan 0.000 0.499 18 N N 1.483 120.351 118.700 0.279 0.000 2.235 18 N HA 0.525 5.208 4.740 -0.095 0.000 0.231 18 N C -0.306 175.362 175.510 0.264 0.000 1.177 18 N CA -0.768 52.433 53.050 0.252 0.000 0.874 18 N CB 0.947 39.501 38.487 0.112 0.000 1.097 18 N HN 0.578 nan 8.380 nan 0.000 0.518 19 A N 1.062 124.099 122.820 0.362 0.000 2.480 19 A HA 0.523 4.787 4.320 -0.095 0.000 0.289 19 A C -1.398 176.340 177.584 0.256 0.000 1.044 19 A CA -0.558 51.664 52.037 0.309 0.000 0.761 19 A CB 0.998 20.097 19.000 0.164 0.000 1.289 19 A HN 0.242 nan 8.150 nan 0.000 0.401 20 I N 1.836 122.567 120.570 0.268 0.000 2.433 20 I HA 0.476 4.589 4.170 -0.095 0.000 0.292 20 I C -0.165 175.992 176.117 0.067 0.000 1.001 20 I CA -0.391 60.977 61.300 0.114 0.000 1.119 20 I CB 2.539 40.564 38.000 0.043 0.000 1.289 20 I HN 0.586 nan 8.210 nan 0.000 0.438 21 T N 5.450 120.012 114.554 0.012 0.000 2.797 21 T HA 0.500 4.793 4.350 -0.095 0.000 0.279 21 T C -0.396 174.219 174.700 -0.141 0.000 0.991 21 T CA -0.451 61.631 62.100 -0.029 0.000 0.979 21 T CB 1.782 70.656 68.868 0.009 0.000 0.943 21 T HN 0.165 nan 8.240 nan 0.000 0.444 22 V N 3.463 123.240 119.914 -0.228 0.000 2.409 22 V HA 0.281 4.344 4.120 -0.095 0.000 0.291 22 V C 0.121 176.127 176.094 -0.147 0.000 1.020 22 V CA -1.052 61.018 62.300 -0.384 0.000 0.848 22 V CB 1.723 33.166 31.823 -0.634 0.000 0.990 22 V HN 0.843 nan 8.190 nan 0.000 0.430 23 D N 4.626 124.987 120.400 -0.065 0.000 2.434 23 D HA -0.013 4.570 4.640 -0.095 0.000 0.252 23 D C 1.362 177.649 176.300 -0.022 0.000 1.185 23 D CA 0.017 54.007 54.000 -0.017 0.000 0.886 23 D CB 1.124 41.932 40.800 0.014 0.000 1.148 23 D HN 0.744 nan 8.370 nan 0.000 0.483 24 K N 1.424 121.817 120.400 -0.012 0.000 2.360 24 K HA -0.129 4.134 4.320 -0.095 0.000 0.201 24 K C 1.286 177.888 176.600 0.004 0.000 1.046 24 K CA 1.059 57.344 56.287 -0.003 0.000 0.945 24 K CB -0.118 32.389 32.500 0.010 0.000 0.750 24 K HN 0.262 nan 8.250 nan 0.000 0.464 25 S N 0.088 115.790 115.700 0.004 0.000 2.558 25 S HA 0.071 4.484 4.470 -0.095 0.000 0.217 25 S C 0.743 175.346 174.600 0.004 0.000 0.975 25 S CA -0.552 57.651 58.200 0.005 0.000 0.912 25 S CB -0.532 62.671 63.200 0.005 0.000 0.776 25 S HN 0.322 nan 8.310 nan 0.000 0.526 26 c N 3.054 121.659 118.600 0.007 0.000 2.634 26 c HA 0.223 4.737 4.570 -0.095 0.000 0.418 26 c C 1.936 176.025 174.090 -0.003 0.000 1.373 26 c CA -0.460 55.875 56.329 0.010 0.000 1.756 26 c CB 0.275 42.814 42.510 0.049 0.000 2.589 26 c HN 0.568 nan 8.230 nan 0.000 0.602 27 K N 1.169 121.561 120.400 -0.014 0.000 2.116 27 K HA -0.009 4.254 4.320 -0.095 0.000 0.203 27 K C 0.703 177.283 176.600 -0.034 0.000 1.052 27 K CA 1.126 57.403 56.287 -0.017 0.000 0.952 27 K CB -0.116 32.373 32.500 -0.019 0.000 0.729 27 K HN 0.821 nan 8.250 nan 0.000 0.446 28 Q N -2.003 117.758 119.800 -0.066 0.000 2.484 28 Q HA 0.615 4.898 4.340 -0.095 0.000 0.285 28 Q C -1.605 174.291 176.000 -0.175 0.000 1.097 28 Q CA -0.856 54.864 55.803 -0.138 0.000 0.802 28 Q CB 2.284 30.939 28.738 -0.137 0.000 1.444 28 Q HN 0.237 nan 8.270 nan 0.000 0.429 29 F N 0.033 119.604 119.950 -0.631 0.000 2.578 29 F HA 0.510 4.979 4.527 -0.097 0.000 0.311 29 F C -1.139 174.228 175.800 -0.722 0.000 1.094 29 F CA -0.213 57.373 58.000 -0.690 0.000 0.923 29 F CB 2.270 40.791 39.000 -0.799 0.000 1.230 29 F HN 0.337 nan 8.300 nan 0.000 0.450 30 T N 4.829 118.703 114.554 -1.134 0.000 2.824 30 T HA 0.598 4.891 4.350 -0.095 0.000 0.282 30 T C -1.250 172.935 174.700 -0.859 0.000 0.993 30 T CA -0.585 61.066 62.100 -0.748 0.000 0.967 30 T CB 1.692 70.253 68.868 -0.512 0.000 0.960 30 T HN 0.337 nan 8.240 nan 0.000 0.441 31 V N 4.421 123.982 119.914 -0.589 0.000 2.384 31 V HA 0.409 4.472 4.120 -0.095 0.000 0.287 31 V C -0.348 175.478 176.094 -0.446 0.000 1.020 31 V CA -1.032 60.874 62.300 -0.656 0.000 0.850 31 V CB 1.445 32.607 31.823 -1.101 0.000 0.987 31 V HN 0.775 nan 8.190 nan 0.000 0.436 32 N N 4.663 123.142 118.700 -0.368 0.000 2.527 32 N HA 0.366 5.050 4.740 -0.095 0.000 0.236 32 N C -0.772 174.631 175.510 -0.178 0.000 0.999 32 N CA -0.395 52.520 53.050 -0.225 0.000 0.935 32 N CB 1.958 40.332 38.487 -0.189 0.000 1.132 32 N HN 0.500 nan 8.380 nan 0.000 0.511 33 L N 2.226 123.384 121.223 -0.109 0.000 2.312 33 L HA 0.458 4.741 4.340 -0.095 0.000 0.281 33 L C 0.308 177.215 176.870 0.063 0.000 1.070 33 L CA -0.009 54.827 54.840 -0.007 0.000 0.805 33 L CB 0.891 43.003 42.059 0.089 0.000 1.174 33 L HN 0.550 nan 8.230 nan 0.000 0.434 34 S N 2.735 118.497 115.700 0.103 0.000 2.697 34 S HA 0.575 4.988 4.470 -0.095 0.000 0.289 34 S C -0.964 173.779 174.600 0.238 0.000 1.149 34 S CA -0.658 57.630 58.200 0.145 0.000 0.850 34 S CB 1.540 64.793 63.200 0.089 0.000 1.151 34 S HN 0.761 nan 8.310 nan 0.000 0.491 35 H N 1.258 120.407 119.070 0.131 0.000 2.651 35 H HA 0.501 4.998 4.556 -0.098 0.000 0.252 35 H C -3.171 172.227 175.328 0.117 0.000 1.365 35 H CA -1.914 54.236 56.048 0.170 0.000 1.539 35 H CB 0.752 30.626 29.762 0.186 0.000 1.621 35 H HN 0.389 nan 8.280 nan 0.000 0.526 36 P HA 0.324 nan 4.420 nan 0.000 0.268 36 P C 0.594 178.079 177.300 0.308 0.000 1.208 36 P CA 1.160 64.396 63.100 0.227 0.000 0.777 36 P CB 0.888 32.675 31.700 0.145 0.000 0.875 37 G N 1.482 110.382 108.800 0.166 0.000 2.352 37 G HA2 -0.143 3.760 3.960 -0.095 0.000 0.324 37 G HA3 -0.143 3.760 3.960 -0.095 0.000 0.324 37 G C -0.236 174.693 174.900 0.049 0.000 1.249 37 G CA -0.220 44.958 45.100 0.130 0.000 1.053 37 G HN 0.495 nan 8.290 nan 0.000 0.492 38 N N -0.952 117.764 118.700 0.025 0.000 2.118 38 N HA 0.311 4.994 4.740 -0.095 0.000 0.226 38 N C 0.250 175.735 175.510 -0.040 0.000 1.305 38 N CA -0.296 52.744 53.050 -0.017 0.000 0.890 38 N CB 0.655 39.143 38.487 0.001 0.000 1.118 38 N HN 0.438 nan 8.380 nan 0.000 0.511 39 L N 2.487 123.688 121.223 -0.036 0.000 2.371 39 L HA 0.399 4.682 4.340 -0.095 0.000 0.272 39 L C -1.959 174.851 176.870 -0.099 0.000 1.124 39 L CA -1.588 53.233 54.840 -0.032 0.000 0.816 39 L CB 0.512 42.589 42.059 0.029 0.000 1.129 39 L HN -0.085 nan 8.230 nan 0.000 0.448 40 P HA 0.083 nan 4.420 nan 0.000 0.276 40 P C -0.108 177.168 177.300 -0.040 0.000 1.261 40 P CA -0.638 62.426 63.100 -0.061 0.000 0.800 40 P CB 1.052 32.736 31.700 -0.027 0.000 1.066 41 K N 1.174 121.557 120.400 -0.028 0.000 2.103 41 K HA -0.171 4.092 4.320 -0.095 0.000 0.207 41 K C 1.665 178.294 176.600 0.048 0.000 1.048 41 K CA 1.715 58.010 56.287 0.014 0.000 0.930 41 K CB -0.345 32.169 32.500 0.023 0.000 0.716 41 K HN 0.465 nan 8.250 nan 0.000 0.444 42 N N 0.054 118.776 118.700 0.036 0.000 2.550 42 N HA -0.092 4.591 4.740 -0.095 0.000 0.186 42 N C 1.205 176.754 175.510 0.064 0.000 1.110 42 N CA 0.919 54.002 53.050 0.055 0.000 0.912 42 N CB 0.295 38.801 38.487 0.030 0.000 0.968 42 N HN 0.070 nan 8.380 nan 0.000 0.448 43 V N -0.514 119.429 119.914 0.048 0.000 3.151 43 V HA 0.236 4.299 4.120 -0.095 0.000 0.241 43 V C 1.029 177.163 176.094 0.066 0.000 1.173 43 V CA 0.643 62.973 62.300 0.050 0.000 1.154 43 V CB 0.008 31.852 31.823 0.036 0.000 0.898 43 V HN 0.263 nan 8.190 nan 0.000 0.473 44 M N 0.783 120.417 119.600 0.057 0.000 3.859 44 M HA 0.511 4.934 4.480 -0.095 0.000 0.494 44 M C 0.321 176.597 176.300 -0.040 0.000 1.804 44 M CA -0.364 54.974 55.300 0.064 0.000 0.670 44 M CB 0.294 32.955 32.600 0.100 0.000 1.466 44 M HN 0.166 nan 8.290 nan 0.000 0.548 45 G N 0.521 109.316 108.800 -0.009 0.000 2.491 45 G HA2 0.394 4.297 3.960 -0.095 0.000 0.242 45 G HA3 0.394 4.297 3.960 -0.095 0.000 0.242 45 G C -0.774 174.074 174.900 -0.087 0.000 1.266 45 G CA -0.018 45.096 45.100 0.024 0.000 0.844 45 G HN 0.575 nan 8.290 nan 0.000 0.571 46 H N 0.345 119.576 119.070 0.268 0.000 2.747 46 H HA 0.416 4.911 4.556 -0.103 0.000 0.371 46 H C -0.049 175.429 175.328 0.249 0.000 1.161 46 H CA -0.774 55.395 56.048 0.202 0.000 1.167 46 H CB 2.389 32.216 29.762 0.108 0.000 1.732 46 H HN 0.697 nan 8.280 nan 0.000 0.544 47 N N -0.018 118.932 118.700 0.416 0.000 2.761 47 N HA 0.268 4.951 4.740 -0.095 0.000 0.283 47 N C -1.631 174.196 175.510 0.528 0.000 1.377 47 N CA -0.960 52.330 53.050 0.400 0.000 0.791 47 N CB 1.760 40.428 38.487 0.301 0.000 1.540 47 N HN 0.628 nan 8.380 nan 0.000 0.539 48 W N 0.537 121.983 121.300 0.245 0.000 2.715 48 W HA 0.693 5.298 4.660 -0.091 0.000 0.331 48 W C -2.003 174.539 176.519 0.039 0.000 1.031 48 W CA -0.523 56.925 57.345 0.173 0.000 1.237 48 W CB 1.241 30.731 29.460 0.049 0.000 1.378 48 W HN 0.363 nan 8.180 nan 0.000 0.454 49 V N 7.505 127.030 119.914 -0.649 0.000 2.638 49 V HA 0.484 4.548 4.120 -0.095 0.000 0.306 49 V C -1.079 174.229 176.094 -1.311 0.000 1.052 49 V CA -0.987 60.852 62.300 -0.769 0.000 0.885 49 V CB 1.485 32.878 31.823 -0.716 0.000 0.999 49 V HN 0.415 nan 8.190 nan 0.000 0.424 50 L N 4.886 125.578 121.223 -0.885 0.000 2.322 50 L HA 0.927 5.210 4.340 -0.095 0.000 0.281 50 L C 0.059 176.770 176.870 -0.265 0.000 1.014 50 L CA 0.561 55.001 54.840 -0.666 0.000 0.815 50 L CB 1.818 43.502 42.059 -0.625 0.000 1.247 50 L HN 0.943 nan 8.230 nan 0.000 0.421 51 S N 1.051 116.757 115.700 0.010 0.000 2.671 51 S HA 0.697 5.110 4.470 -0.095 0.000 0.277 51 S C -0.319 174.449 174.600 0.280 0.000 1.165 51 S CA -0.185 58.119 58.200 0.173 0.000 0.822 51 S CB 0.949 64.312 63.200 0.272 0.000 1.150 51 S HN 0.876 nan 8.310 nan 0.000 0.479 52 T N -1.028 113.666 114.554 0.233 0.000 2.855 52 T HA 0.518 4.811 4.350 -0.095 0.000 0.314 52 T C 1.674 176.402 174.700 0.047 0.000 1.077 52 T CA -0.129 62.036 62.100 0.108 0.000 1.095 52 T CB 0.190 69.064 68.868 0.010 0.000 0.987 52 T HN 1.361 nan 8.240 nan 0.000 0.546 53 A N 1.820 124.616 122.820 -0.040 0.000 1.908 53 A HA 0.113 4.377 4.320 -0.095 0.000 0.218 53 A C 2.686 180.229 177.584 -0.068 0.000 1.181 53 A CA 1.937 53.942 52.037 -0.054 0.000 0.627 53 A CB -1.545 17.408 19.000 -0.079 0.000 0.818 53 A HN 1.294 nan 8.150 nan 0.000 0.445 54 A N -0.505 122.278 122.820 -0.061 0.000 1.969 54 A HA -0.137 4.126 4.320 -0.095 0.000 0.218 54 A C 1.669 179.225 177.584 -0.048 0.000 1.169 54 A CA 1.780 53.783 52.037 -0.056 0.000 0.635 54 A CB -0.416 18.556 19.000 -0.048 0.000 0.810 54 A HN 0.437 nan 8.150 nan 0.000 0.445 55 D N -1.078 119.308 120.400 -0.024 0.000 2.347 55 D HA -0.027 4.556 4.640 -0.095 0.000 0.213 55 D C 1.734 178.010 176.300 -0.040 0.000 0.985 55 D CA 0.591 54.586 54.000 -0.008 0.000 0.879 55 D CB -0.179 40.645 40.800 0.040 0.000 0.919 55 D HN 0.558 nan 8.370 nan 0.000 0.526 56 M N 0.413 119.946 119.600 -0.112 0.000 2.073 56 M HA -0.278 4.145 4.480 -0.095 0.000 0.258 56 M C 2.171 178.263 176.300 -0.347 0.000 1.070 56 M CA 1.646 56.730 55.300 -0.359 0.000 1.103 56 M CB -0.018 32.254 32.600 -0.547 0.000 1.321 56 M HN -0.103 nan 8.290 nan 0.000 0.405 57 Q N -0.474 119.188 119.800 -0.231 0.000 2.077 57 Q HA -0.191 4.092 4.340 -0.095 0.000 0.206 57 Q C 1.884 177.812 176.000 -0.119 0.000 0.989 57 Q CA 2.187 57.886 55.803 -0.174 0.000 0.853 57 Q CB -0.506 28.162 28.738 -0.118 0.000 0.907 57 Q HN 0.727 nan 8.270 nan 0.000 0.418 58 G N -0.168 108.585 108.800 -0.079 0.000 2.402 58 G HA2 -0.198 3.705 3.960 -0.095 0.000 0.216 58 G HA3 -0.198 3.705 3.960 -0.095 0.000 0.216 58 G C 1.450 176.339 174.900 -0.018 0.000 1.162 58 G CA 0.898 45.975 45.100 -0.039 0.000 0.777 58 G HN 0.305 nan 8.290 nan 0.000 0.539 59 V N 0.569 120.481 119.914 -0.003 0.000 2.287 59 V HA -0.196 3.867 4.120 -0.095 0.000 0.248 59 V C 3.031 179.164 176.094 0.065 0.000 1.053 59 V CA 1.626 63.966 62.300 0.068 0.000 1.027 59 V CB -0.487 31.454 31.823 0.196 0.000 0.646 59 V HN 0.246 nan 8.190 nan 0.000 0.447 60 V N -0.359 119.542 119.914 -0.020 0.000 2.295 60 V HA -0.265 3.798 4.120 -0.095 0.000 0.246 60 V C 2.567 178.655 176.094 -0.010 0.000 1.049 60 V CA 2.634 64.920 62.300 -0.023 0.000 1.024 60 V CB -0.949 30.782 31.823 -0.154 0.000 0.648 60 V HN 0.610 nan 8.190 nan 0.000 0.447 61 T N -0.130 114.406 114.554 -0.030 0.000 2.652 61 T HA -0.200 4.093 4.350 -0.095 0.000 0.267 61 T C 1.629 176.332 174.700 0.005 0.000 1.039 61 T CA 1.860 63.949 62.100 -0.018 0.000 1.153 61 T CB -0.380 68.472 68.868 -0.027 0.000 0.863 61 T HN 0.486 nan 8.240 nan 0.000 0.428 62 D N 0.523 120.930 120.400 0.012 0.000 2.183 62 D HA 0.044 4.627 4.640 -0.095 0.000 0.203 62 D C 2.304 178.628 176.300 0.040 0.000 0.969 62 D CA 0.907 54.920 54.000 0.022 0.000 0.842 62 D CB -0.715 40.095 40.800 0.017 0.000 0.957 62 D HN 0.470 nan 8.370 nan 0.000 0.484 63 G N 0.758 109.592 108.800 0.057 0.000 2.414 63 G HA2 -0.221 3.682 3.960 -0.095 0.000 0.215 63 G HA3 -0.221 3.682 3.960 -0.095 0.000 0.215 63 G C 1.642 176.625 174.900 0.138 0.000 1.188 63 G CA 0.337 45.493 45.100 0.093 0.000 0.783 63 G HN 0.164 nan 8.290 nan 0.000 0.537 64 M N 0.876 120.531 119.600 0.091 0.000 2.202 64 M HA -0.036 4.387 4.480 -0.095 0.000 0.262 64 M C 2.863 179.240 176.300 0.128 0.000 1.063 64 M CA 1.270 56.618 55.300 0.079 0.000 1.097 64 M CB -0.124 32.472 32.600 -0.006 0.000 1.382 64 M HN 0.339 nan 8.290 nan 0.000 0.413 65 A N -1.077 121.793 122.820 0.083 0.000 2.119 65 A HA -0.030 4.233 4.320 -0.095 0.000 0.216 65 A C 2.129 179.753 177.584 0.067 0.000 1.152 65 A CA 1.269 53.344 52.037 0.064 0.000 0.708 65 A CB -0.379 18.641 19.000 0.033 0.000 0.805 65 A HN 0.400 nan 8.150 nan 0.000 0.460 66 S N -0.963 114.784 115.700 0.080 0.000 2.496 66 S HA 0.394 4.807 4.470 -0.095 0.000 0.224 66 S C 1.077 175.658 174.600 -0.031 0.000 0.996 66 S CA 0.703 58.917 58.200 0.024 0.000 0.927 66 S CB -0.313 62.894 63.200 0.011 0.000 0.774 66 S HN 1.618 nan 8.310 nan 0.000 0.524 67 G N 1.007 109.805 108.800 -0.004 0.000 2.730 67 G HA2 -0.153 3.750 3.960 -0.095 0.000 0.686 67 G HA3 -0.153 3.750 3.960 -0.095 0.000 0.686 67 G C 0.112 174.580 174.900 -0.720 0.000 1.343 67 G CA -0.270 44.731 45.100 -0.166 0.000 0.826 67 G HN 0.265 nan 8.290 nan 0.000 0.582 68 L N 0.015 120.778 121.223 -0.767 0.000 2.042 68 L HA 0.019 4.303 4.340 -0.095 0.000 0.210 68 L C 2.253 178.852 176.870 -0.453 0.000 1.076 68 L CA 3.132 57.476 54.840 -0.827 0.000 0.749 68 L CB -0.528 41.351 42.059 -0.300 0.000 0.893 68 L HN 0.627 nan 8.230 nan 0.000 0.432 69 D N -0.336 119.905 120.400 -0.266 0.000 2.350 69 D HA -0.104 4.479 4.640 -0.095 0.000 0.216 69 D C 1.410 177.623 176.300 -0.144 0.000 0.968 69 D CA 0.951 54.857 54.000 -0.157 0.000 0.894 69 D CB 0.013 40.753 40.800 -0.099 0.000 0.909 69 D HN 0.456 nan 8.370 nan 0.000 0.520 70 K N 0.403 120.687 120.400 -0.194 0.000 2.440 70 K HA 0.045 4.308 4.320 -0.095 0.000 0.206 70 K C -0.444 176.067 176.600 -0.150 0.000 1.025 70 K CA -0.189 56.016 56.287 -0.137 0.000 1.135 70 K CB 0.972 33.412 32.500 -0.101 0.000 0.856 70 K HN -0.228 nan 8.250 nan 0.000 0.502 71 D N 0.301 120.573 120.400 -0.214 0.000 2.882 71 D HA -0.220 4.363 4.640 -0.095 0.000 0.229 71 D C -0.887 175.401 176.300 -0.020 0.000 1.167 71 D CA 0.995 54.922 54.000 -0.123 0.000 0.759 71 D CB -1.444 39.355 40.800 -0.002 0.000 1.088 71 D HN 0.375 nan 8.370 nan 0.000 0.425 72 Y N -3.138 117.149 120.300 -0.021 0.000 3.589 72 Y HA -0.274 4.274 4.550 -0.004 0.000 0.218 72 Y C 0.382 176.267 175.900 -0.025 0.000 1.234 72 Y CA 0.507 58.593 58.100 -0.023 0.000 1.576 72 Y CB -1.832 36.612 38.460 -0.027 0.000 1.487 72 Y HN 0.305 nan 8.280 nan 0.000 0.616 73 L N 0.025 121.269 121.223 0.035 0.000 2.408 73 L HA 0.379 4.663 4.340 -0.095 0.000 0.268 73 L C 0.279 177.133 176.870 -0.027 0.000 0.986 73 L CA -1.212 53.617 54.840 -0.019 0.000 0.820 73 L CB 2.130 44.101 42.059 -0.147 0.000 1.303 73 L HN 0.062 nan 8.230 nan 0.000 0.411 74 K N 3.978 124.373 120.400 -0.008 0.000 2.436 74 K HA 0.156 4.420 4.320 -0.095 0.000 0.282 74 K C -2.273 174.314 176.600 -0.022 0.000 1.044 74 K CA -1.079 55.203 56.287 -0.008 0.000 1.028 74 K CB 0.589 33.092 32.500 0.006 0.000 0.919 74 K HN 0.162 nan 8.250 nan 0.000 0.474 75 P HA -0.058 nan 4.420 nan 0.000 0.262 75 P C -1.077 176.223 177.300 0.001 0.000 1.182 75 P CA 0.482 63.575 63.100 -0.013 0.000 0.761 75 P CB 0.413 32.108 31.700 -0.007 0.000 0.795 76 D N -0.703 119.704 120.400 0.011 0.000 3.041 76 D HA -0.170 4.413 4.640 -0.095 0.000 0.220 76 D C -0.119 176.195 176.300 0.023 0.000 1.157 76 D CA 0.826 54.840 54.000 0.023 0.000 0.876 76 D CB -1.320 39.492 40.800 0.020 0.000 1.107 76 D HN 0.448 nan 8.370 nan 0.000 0.422 77 D N 0.986 121.396 120.400 0.016 0.000 2.349 77 D HA 0.087 4.670 4.640 -0.095 0.000 0.266 77 D C 1.383 177.704 176.300 0.034 0.000 1.293 77 D CA 0.557 54.569 54.000 0.021 0.000 0.926 77 D CB 0.689 41.497 40.800 0.013 0.000 1.090 77 D HN 0.176 nan 8.370 nan 0.000 0.502 78 S N 3.712 119.432 115.700 0.034 0.000 2.507 78 S HA -0.109 4.304 4.470 -0.095 0.000 0.235 78 S C 1.567 176.193 174.600 0.043 0.000 0.988 78 S CA 0.367 58.591 58.200 0.039 0.000 0.944 78 S CB 0.026 63.246 63.200 0.033 0.000 0.762 78 S HN 0.487 nan 8.310 nan 0.000 0.526 79 R N 0.577 121.104 120.500 0.045 0.000 2.236 79 R HA 0.187 4.470 4.340 -0.095 0.000 0.208 79 R C -0.177 176.160 176.300 0.062 0.000 1.036 79 R CA 0.323 56.456 56.100 0.055 0.000 1.001 79 R CB -0.166 30.168 30.300 0.057 0.000 0.896 79 R HN 0.285 nan 8.270 nan 0.000 0.464 80 V N 2.636 122.582 119.914 0.054 0.000 2.372 80 V HA -0.010 4.054 4.120 -0.095 0.000 0.261 80 V C 1.480 177.589 176.094 0.025 0.000 1.055 80 V CA -0.031 62.294 62.300 0.041 0.000 0.930 80 V CB 0.924 32.777 31.823 0.049 0.000 1.031 80 V HN 0.161 nan 8.190 nan 0.000 0.479 81 I N 3.635 124.180 120.570 -0.042 0.000 2.252 81 I HA 0.024 4.137 4.170 -0.095 0.000 0.245 81 I C 1.112 177.152 176.117 -0.127 0.000 1.102 81 I CA 1.428 62.666 61.300 -0.104 0.000 1.385 81 I CB -0.646 37.216 38.000 -0.231 0.000 1.064 81 I HN 0.717 nan 8.210 nan 0.000 0.414 82 A N -0.295 122.436 122.820 -0.148 0.000 2.605 82 A HA 0.650 4.914 4.320 -0.095 0.000 0.294 82 A C -1.154 176.469 177.584 0.066 0.000 1.062 82 A CA -0.504 51.491 52.037 -0.070 0.000 0.682 82 A CB 1.148 20.016 19.000 -0.219 0.000 1.278 82 A HN 0.563 nan 8.150 nan 0.000 0.410 83 H N -1.479 117.651 119.070 0.100 0.000 3.079 83 H HA 0.746 5.248 4.556 -0.090 0.000 0.356 83 H C -0.103 175.347 175.328 0.204 0.000 1.221 83 H CA -0.150 55.983 56.048 0.142 0.000 1.185 83 H CB 0.757 30.547 29.762 0.046 0.000 1.882 83 H HN 0.878 nan 8.280 nan 0.000 0.543 84 T N -0.718 114.021 114.554 0.308 0.000 2.732 84 T HA 0.288 4.581 4.350 -0.095 0.000 0.287 84 T C 0.378 175.265 174.700 0.312 0.000 0.993 84 T CA -0.758 61.473 62.100 0.219 0.000 0.966 84 T CB 0.753 69.770 68.868 0.248 0.000 1.047 84 T HN 0.896 nan 8.240 nan 0.000 0.527 85 K N -0.243 120.288 120.400 0.220 0.000 2.117 85 K HA 0.508 4.771 4.320 -0.095 0.000 0.240 85 K C -0.389 176.343 176.600 0.220 0.000 1.031 85 K CA -1.043 55.377 56.287 0.222 0.000 0.909 85 K CB 0.271 32.857 32.500 0.144 0.000 1.097 85 K HN 0.439 nan 8.250 nan 0.000 0.492 86 L N 2.140 123.474 121.223 0.185 0.000 2.331 86 L HA 0.344 4.627 4.340 -0.095 0.000 0.278 86 L C -0.486 176.485 176.870 0.169 0.000 1.106 86 L CA -0.089 54.868 54.840 0.195 0.000 0.824 86 L CB 0.418 42.575 42.059 0.163 0.000 1.142 86 L HN 0.698 nan 8.230 nan 0.000 0.443 87 I N 1.653 122.348 120.570 0.208 0.000 2.689 87 I HA 0.873 4.986 4.170 -0.095 0.000 0.299 87 I C 0.229 176.459 176.117 0.189 0.000 1.059 87 I CA -0.705 60.703 61.300 0.181 0.000 1.055 87 I CB 1.891 40.012 38.000 0.202 0.000 1.243 87 I HN 0.619 nan 8.210 nan 0.000 0.425 88 G N 2.503 111.337 108.800 0.057 0.000 2.531 88 G HA2 0.427 4.330 3.960 -0.095 0.000 0.313 88 G HA3 0.427 4.330 3.960 -0.095 0.000 0.313 88 G C -0.551 174.116 174.900 -0.388 0.000 1.238 88 G CA -0.785 44.242 45.100 -0.122 0.000 0.994 88 G HN 0.702 nan 8.290 nan 0.000 0.493 89 S N -0.955 114.290 115.700 -0.759 0.000 2.558 89 S HA 0.365 4.778 4.470 -0.095 0.000 0.293 89 S C 1.487 175.971 174.600 -0.194 0.000 1.292 89 S CA 1.194 59.017 58.200 -0.628 0.000 1.063 89 S CB 0.645 63.611 63.200 -0.389 0.000 0.831 89 S HN 1.982 nan 8.310 nan 0.000 0.499 90 G N 2.340 111.104 108.800 -0.060 0.000 2.179 90 G HA2 -0.224 3.680 3.960 -0.095 0.000 0.260 90 G HA3 -0.224 3.680 3.960 -0.095 0.000 0.260 90 G C -0.136 174.773 174.900 0.015 0.000 0.977 90 G CA 0.311 45.408 45.100 -0.004 0.000 0.641 90 G HN 0.659 nan 8.290 nan 0.000 0.533 91 E N -0.077 120.139 120.200 0.026 0.000 2.254 91 E HA 0.720 5.013 4.350 -0.095 0.000 0.261 91 E C -0.023 176.625 176.600 0.081 0.000 1.051 91 E CA -0.548 55.880 56.400 0.046 0.000 0.902 91 E CB 1.080 30.806 29.700 0.044 0.000 1.168 91 E HN 0.259 nan 8.360 nan 0.000 0.423 92 K N 0.807 121.246 120.400 0.064 0.000 2.502 92 K HA 0.418 4.681 4.320 -0.095 0.000 0.257 92 K C -1.637 174.994 176.600 0.051 0.000 0.938 92 K CA -0.746 55.577 56.287 0.060 0.000 0.819 92 K CB 2.129 34.647 32.500 0.029 0.000 1.333 92 K HN 0.377 nan 8.250 nan 0.000 0.434 93 D N -0.060 120.369 120.400 0.048 0.000 2.736 93 D HA 0.371 4.954 4.640 -0.095 0.000 0.223 93 D C -1.565 174.732 176.300 -0.005 0.000 1.231 93 D CA -0.217 53.803 54.000 0.034 0.000 0.818 93 D CB 2.059 42.903 40.800 0.073 0.000 1.587 93 D HN 0.318 nan 8.370 nan 0.000 0.463 94 S N 0.771 116.452 115.700 -0.031 0.000 2.513 94 S HA 0.705 5.118 4.470 -0.095 0.000 0.299 94 S C -1.305 173.257 174.600 -0.064 0.000 1.087 94 S CA -0.731 57.419 58.200 -0.083 0.000 1.012 94 S CB 1.861 64.996 63.200 -0.108 0.000 1.044 94 S HN 0.383 nan 8.310 nan 0.000 0.485 95 V N 2.828 122.694 119.914 -0.080 0.000 2.656 95 V HA 0.722 4.785 4.120 -0.095 0.000 0.307 95 V C -0.809 175.269 176.094 -0.026 0.000 1.051 95 V CA -0.085 62.206 62.300 -0.014 0.000 0.893 95 V CB 2.114 33.987 31.823 0.084 0.000 0.999 95 V HN 0.938 nan 8.190 nan 0.000 0.426 96 T N 7.603 122.153 114.554 -0.006 0.000 2.829 96 T HA 0.772 5.065 4.350 -0.095 0.000 0.280 96 T C -0.884 173.873 174.700 0.094 0.000 0.999 96 T CA -0.115 61.944 62.100 -0.069 0.000 0.983 96 T CB 1.102 69.896 68.868 -0.122 0.000 0.968 96 T HN 0.700 nan 8.240 nan 0.000 0.446 97 F N -0.408 119.549 119.950 0.012 0.000 2.643 97 F HA 0.712 5.183 4.527 -0.092 0.000 0.314 97 F C -0.861 174.964 175.800 0.041 0.000 1.096 97 F CA -1.497 56.523 58.000 0.034 0.000 0.953 97 F CB 0.959 39.997 39.000 0.063 0.000 1.345 97 F HN 0.283 nan 8.300 nan 0.000 0.468 98 D N 1.319 121.868 120.400 0.247 0.000 2.325 98 D HA 0.204 4.787 4.640 -0.095 0.000 0.251 98 D C 0.916 177.323 176.300 0.177 0.000 1.196 98 D CA -0.105 53.968 54.000 0.122 0.000 0.866 98 D CB 1.878 42.741 40.800 0.105 0.000 1.101 98 D HN 0.461 nan 8.370 nan 0.000 0.476 99 V N 3.429 123.386 119.914 0.071 0.000 2.867 99 V HA -0.208 3.855 4.120 -0.095 0.000 0.260 99 V C 2.324 178.459 176.094 0.069 0.000 1.099 99 V CA 1.895 64.242 62.300 0.077 0.000 1.122 99 V CB -0.706 31.122 31.823 0.008 0.000 0.708 99 V HN 0.699 nan 8.190 nan 0.000 0.490 100 S N 0.628 116.365 115.700 0.063 0.000 2.507 100 S HA -0.128 4.285 4.470 -0.095 0.000 0.235 100 S C 1.968 176.608 174.600 0.066 0.000 0.988 100 S CA 1.202 59.436 58.200 0.057 0.000 0.944 100 S CB -0.503 62.724 63.200 0.047 0.000 0.762 100 S HN 0.643 nan 8.310 nan 0.000 0.526 101 K N 0.896 121.346 120.400 0.083 0.000 2.515 101 K HA 0.406 4.669 4.320 -0.095 0.000 0.196 101 K C 0.668 177.286 176.600 0.030 0.000 1.038 101 K CA 0.850 57.174 56.287 0.063 0.000 0.967 101 K CB -0.787 31.754 32.500 0.067 0.000 0.780 101 K HN 0.672 nan 8.250 nan 0.000 0.483 102 L N 0.398 121.638 121.223 0.029 0.000 2.381 102 L HA 0.423 4.706 4.340 -0.095 0.000 0.268 102 L C -0.516 176.439 176.870 0.142 0.000 0.997 102 L CA -1.152 53.689 54.840 0.002 0.000 0.818 102 L CB 2.582 44.533 42.059 -0.180 0.000 1.310 102 L HN 0.019 nan 8.230 nan 0.000 0.416 103 K N 1.836 122.416 120.400 0.301 0.000 2.213 103 K HA 0.373 4.636 4.320 -0.095 0.000 0.270 103 K C -0.780 175.938 176.600 0.196 0.000 1.002 103 K CA -0.869 55.542 56.287 0.206 0.000 0.868 103 K CB 1.671 34.271 32.500 0.166 0.000 1.093 103 K HN 0.411 nan 8.250 nan 0.000 0.454 104 E N 0.377 120.647 120.200 0.116 0.000 2.502 104 E HA 0.012 4.305 4.350 -0.095 0.000 0.261 104 E C 1.150 177.787 176.600 0.062 0.000 0.974 104 E CA 1.527 57.978 56.400 0.084 0.000 0.936 104 E CB 0.299 30.031 29.700 0.053 0.000 0.926 104 E HN 0.824 nan 8.360 nan 0.000 0.459 105 G N 2.028 110.856 108.800 0.046 0.000 2.234 105 G HA2 -0.366 3.537 3.960 -0.095 0.000 0.260 105 G HA3 -0.366 3.537 3.960 -0.095 0.000 0.260 105 G C 0.344 175.225 174.900 -0.033 0.000 0.987 105 G CA 0.451 45.557 45.100 0.010 0.000 0.625 105 G HN 0.521 nan 8.290 nan 0.000 0.532 106 E N 0.702 120.872 120.200 -0.051 0.000 2.366 106 E HA 0.596 4.889 4.350 -0.095 0.000 0.266 106 E C 0.151 176.521 176.600 -0.382 0.000 1.051 106 E CA -0.218 56.027 56.400 -0.257 0.000 0.884 106 E CB 0.468 29.953 29.700 -0.359 0.000 1.006 106 E HN 0.251 nan 8.360 nan 0.000 0.417 107 Q N 2.566 122.090 119.800 -0.459 0.000 2.360 107 Q HA 0.319 4.602 4.340 -0.095 0.000 0.254 107 Q C -1.355 174.386 176.000 -0.432 0.000 0.975 107 Q CA -0.070 55.553 55.803 -0.300 0.000 0.912 107 Q CB 0.686 29.320 28.738 -0.174 0.000 1.212 107 Q HN 0.431 nan 8.270 nan 0.000 0.452 108 Y N 1.366 121.685 120.300 0.033 0.000 2.487 108 Y HA 0.638 5.130 4.550 -0.097 0.000 0.337 108 Y C 0.037 175.974 175.900 0.060 0.000 1.076 108 Y CA -1.003 57.123 58.100 0.044 0.000 1.115 108 Y CB 1.346 39.834 38.460 0.046 0.000 1.235 108 Y HN 0.343 nan 8.280 nan 0.000 0.468 109 M N 3.715 123.461 119.600 0.243 0.000 2.395 109 M HA 0.370 4.793 4.480 -0.095 0.000 0.307 109 M C -1.138 175.285 176.300 0.206 0.000 1.091 109 M CA -0.835 54.571 55.300 0.176 0.000 0.919 109 M CB 1.545 34.227 32.600 0.138 0.000 1.662 109 M HN 0.655 nan 8.290 nan 0.000 0.440 110 F N 1.844 121.795 119.950 0.002 0.000 2.507 110 F HA 0.983 5.453 4.527 -0.096 0.000 0.327 110 F C -1.064 174.686 175.800 -0.083 0.000 1.068 110 F CA -1.119 56.604 58.000 -0.462 0.000 0.965 110 F CB 1.231 39.777 39.000 -0.756 0.000 1.192 110 F HN 0.527 nan 8.300 nan 0.000 0.476 111 F N -0.297 119.600 119.950 -0.087 0.000 2.770 111 F HA 0.524 4.988 4.527 -0.105 0.000 0.313 111 F C -1.767 174.176 175.800 0.238 0.000 1.154 111 F CA -1.948 56.114 58.000 0.104 0.000 0.923 111 F CB 0.503 39.482 39.000 -0.036 0.000 1.301 111 F HN 0.813 nan 8.300 nan 0.000 0.449 112 C N 2.119 121.687 119.300 0.447 0.000 2.264 112 C HA 0.557 4.960 4.460 -0.095 0.000 0.324 112 C C 1.514 176.657 174.990 0.255 0.000 1.267 112 C CA 0.567 59.763 59.018 0.296 0.000 1.618 112 C CB 0.109 27.905 27.740 0.093 0.000 2.278 112 C HN 1.033 nan 8.230 nan 0.000 0.499 113 T N 2.882 117.561 114.554 0.208 0.000 3.088 113 T HA 0.153 4.446 4.350 -0.095 0.000 0.259 113 T C -1.898 172.753 174.700 -0.081 0.000 1.122 113 T CA -0.104 62.084 62.100 0.147 0.000 1.095 113 T CB -0.859 68.122 68.868 0.189 0.000 0.930 113 T HN 0.553 nan 8.240 nan 0.000 0.508 114 P HA 0.184 nan 4.420 nan 0.000 0.267 114 P C -2.540 174.371 177.300 -0.649 0.000 1.201 114 P CA -1.173 61.383 63.100 -0.906 0.000 0.775 114 P CB -0.462 30.534 31.700 -1.173 0.000 0.854 115 P HA -0.068 nan 4.420 nan 0.000 0.260 115 P C 1.051 178.280 177.300 -0.119 0.000 1.172 115 P CA 1.979 64.906 63.100 -0.288 0.000 0.760 115 P CB -0.266 31.290 31.700 -0.239 0.000 0.773 116 G N 2.378 111.172 108.800 -0.010 0.000 2.205 116 G HA2 -0.319 3.584 3.960 -0.095 0.000 0.261 116 G HA3 -0.319 3.584 3.960 -0.095 0.000 0.261 116 G C 0.977 175.975 174.900 0.163 0.000 0.980 116 G CA 0.208 45.357 45.100 0.082 0.000 0.632 116 G HN 0.688 nan 8.290 nan 0.000 0.533 117 H N -0.056 118.967 119.070 -0.077 0.000 2.516 117 H HA 0.150 4.655 4.556 -0.086 0.000 0.284 117 H C 2.686 177.978 175.328 -0.060 0.000 0.999 117 H CA 0.671 56.679 56.048 -0.067 0.000 1.303 117 H CB 0.284 30.014 29.762 -0.053 0.000 1.452 117 H HN 0.450 nan 8.280 nan 0.000 0.530 118 S N 1.125 116.881 115.700 0.093 0.000 2.382 118 S HA -0.131 4.282 4.470 -0.095 0.000 0.228 118 S C 2.339 176.939 174.600 -0.000 0.000 1.027 118 S CA 0.881 59.119 58.200 0.063 0.000 0.991 118 S CB -0.093 63.114 63.200 0.010 0.000 0.823 118 S HN 0.463 nan 8.310 nan 0.000 0.469 119 A N 0.704 123.510 122.820 -0.023 0.000 2.066 119 A HA 0.214 4.477 4.320 -0.095 0.000 0.218 119 A C 1.852 179.414 177.584 -0.037 0.000 1.157 119 A CA 0.710 52.722 52.037 -0.043 0.000 0.670 119 A CB -0.349 18.625 19.000 -0.044 0.000 0.804 119 A HN 0.472 nan 8.150 nan 0.000 0.453 120 L N -1.736 119.463 121.223 -0.040 0.000 2.554 120 L HA 0.307 4.590 4.340 -0.095 0.000 0.225 120 L C 0.478 177.307 176.870 -0.069 0.000 1.104 120 L CA 0.191 54.995 54.840 -0.061 0.000 0.866 120 L CB 0.114 42.115 42.059 -0.098 0.000 1.047 120 L HN 0.288 nan 8.230 nan 0.000 0.468 121 M N 1.454 121.025 119.600 -0.049 0.000 2.067 121 M HA 0.267 4.690 4.480 -0.095 0.000 0.214 121 M C -0.985 175.443 176.300 0.214 0.000 0.891 121 M CA -0.107 55.154 55.300 -0.065 0.000 0.697 121 M CB 1.130 33.446 32.600 -0.473 0.000 1.616 121 M HN -0.006 nan 8.290 nan 0.000 0.354 122 K N -0.238 120.256 120.400 0.156 0.000 2.555 122 K HA 0.989 5.252 4.320 -0.095 0.000 0.279 122 K C -0.821 175.531 176.600 -0.414 0.000 0.986 122 K CA -1.028 55.212 56.287 -0.078 0.000 0.880 122 K CB 2.621 35.082 32.500 -0.064 0.000 1.474 122 K HN 0.335 nan 8.250 nan 0.000 0.433 123 G N 0.054 108.266 108.800 -0.981 0.000 2.548 123 G HA2 0.471 4.374 3.960 -0.095 0.000 0.301 123 G HA3 0.471 4.374 3.960 -0.095 0.000 0.301 123 G C -1.312 173.254 174.900 -0.557 0.000 1.349 123 G CA -0.540 44.054 45.100 -0.843 0.000 0.792 123 G HN 0.805 nan 8.290 nan 0.000 0.481 124 T N -1.811 112.703 114.554 -0.067 0.000 2.928 124 T HA 0.718 5.011 4.350 -0.095 0.000 0.284 124 T C -0.404 174.518 174.700 0.371 0.000 1.008 124 T CA -0.603 61.573 62.100 0.128 0.000 1.057 124 T CB 1.842 70.770 68.868 0.099 0.000 1.018 124 T HN 0.915 nan 8.240 nan 0.000 0.493 125 L N 1.712 123.139 121.223 0.340 0.000 2.376 125 L HA 0.702 4.985 4.340 -0.095 0.000 0.275 125 L C -0.580 176.437 176.870 0.245 0.000 0.987 125 L CA -0.229 54.796 54.840 0.308 0.000 0.828 125 L CB 2.123 44.378 42.059 0.327 0.000 1.249 125 L HN 0.989 nan 8.230 nan 0.000 0.409 126 T N 5.024 119.667 114.554 0.150 0.000 2.912 126 T HA 0.563 4.856 4.350 -0.095 0.000 0.299 126 T C -0.697 174.038 174.700 0.058 0.000 1.052 126 T CA -0.474 61.703 62.100 0.129 0.000 0.996 126 T CB 1.006 69.930 68.868 0.093 0.000 1.070 126 T HN 0.467 nan 8.240 nan 0.000 0.465 127 L N 3.245 124.513 121.223 0.074 0.000 2.395 127 L HA 0.760 5.043 4.340 -0.095 0.000 0.269 127 L C 0.718 177.601 176.870 0.022 0.000 1.133 127 L CA -0.419 54.436 54.840 0.024 0.000 0.812 127 L CB 0.661 42.747 42.059 0.046 0.000 1.125 127 L HN 0.841 nan 8.230 nan 0.000 0.452 128 K N 0.000 120.402 120.400 0.004 0.000 2.780 128 K HA 0.000 4.263 4.320 -0.095 0.000 0.191 128 K CA 0.000 56.293 56.287 0.010 0.000 0.838 128 K CB 0.000 32.505 32.500 0.009 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543