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 1jzf_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTFPGHSAL 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 0.000 177.585 177.584 0.002 0.000 1.274 1 A CA 0.000 52.042 52.037 0.009 0.000 0.836 1 A CB 0.000 19.010 19.000 0.016 0.000 0.831 2 E N 1.247 121.457 120.200 0.017 0.000 2.044 2 E HA 0.402 4.744 4.350 -0.014 0.000 0.282 2 E C -0.218 176.398 176.600 0.026 0.000 1.031 2 E CA -0.453 55.945 56.400 -0.004 0.000 0.824 2 E CB 0.323 30.025 29.700 0.003 0.000 1.076 2 E HN 0.616 nan 8.360 nan 0.000 0.395 3 c N 3.949 122.509 118.600 -0.066 0.000 2.353 3 c HA 0.274 4.836 4.570 -0.014 0.000 0.338 3 c C 0.020 173.727 174.090 -0.638 0.000 1.343 3 c CA -0.371 55.887 56.329 -0.118 0.000 1.760 3 c CB -2.181 40.279 42.510 -0.082 0.000 2.111 3 c HN 0.580 nan 8.230 nan 0.000 0.576 4 S N -1.023 114.264 115.700 -0.689 0.000 2.565 4 S HA 0.766 5.227 4.470 -0.014 0.000 0.269 4 S C -1.462 172.790 174.600 -0.580 0.000 1.153 4 S CA -0.602 57.071 58.200 -0.880 0.000 0.835 4 S CB 1.831 64.725 63.200 -0.509 0.000 1.122 4 S HN 0.215 nan 8.310 nan 0.000 0.462 5 V N 1.051 120.642 119.914 -0.539 0.000 2.891 5 V HA 0.543 4.654 4.120 -0.014 0.000 0.304 5 V C -2.100 173.814 176.094 -0.300 0.000 1.171 5 V CA -0.567 61.557 62.300 -0.294 0.000 0.943 5 V CB 2.144 33.880 31.823 -0.146 0.000 1.037 5 V HN 1.047 nan 8.190 nan 0.000 0.427 6 D N 6.375 126.651 120.400 -0.206 0.000 2.274 6 D HA 0.597 5.229 4.640 -0.014 0.000 0.239 6 D C -0.358 175.851 176.300 -0.152 0.000 1.104 6 D CA 0.351 54.245 54.000 -0.175 0.000 0.840 6 D CB 1.596 42.327 40.800 -0.117 0.000 1.100 6 D HN 0.491 nan 8.370 nan 0.000 0.477 7 I N 1.484 121.951 120.570 -0.172 0.000 2.569 7 I HA 0.283 4.444 4.170 -0.014 0.000 0.296 7 I C 0.007 176.124 176.117 0.001 0.000 1.028 7 I CA -0.849 60.379 61.300 -0.120 0.000 1.082 7 I CB 1.927 39.761 38.000 -0.278 0.000 1.264 7 I HN -0.014 nan 8.210 nan 0.000 0.429 8 Q N 2.731 122.582 119.800 0.085 0.000 2.345 8 Q HA 0.674 5.005 4.340 -0.014 0.000 0.268 8 Q C -0.451 175.650 176.000 0.168 0.000 1.054 8 Q CA -0.846 55.022 55.803 0.109 0.000 0.835 8 Q CB 2.827 31.602 28.738 0.062 0.000 1.339 8 Q HN 0.841 nan 8.270 nan 0.000 0.447 9 G N 1.678 110.504 108.800 0.044 0.000 2.626 9 G HA2 0.462 4.414 3.960 -0.014 0.000 0.304 9 G HA3 0.462 4.414 3.960 -0.014 0.000 0.304 9 G C -0.878 173.813 174.900 -0.349 0.000 1.385 9 G CA -0.440 44.503 45.100 -0.261 0.000 0.957 9 G HN 0.630 nan 8.290 nan 0.000 0.504 10 N N 0.468 118.995 118.700 -0.290 0.000 2.879 10 N HA 0.340 5.072 4.740 -0.014 0.000 0.329 10 N C 0.133 175.640 175.510 -0.005 0.000 1.337 10 N CA -0.928 52.034 53.050 -0.146 0.000 0.844 10 N CB 0.856 39.314 38.487 -0.047 0.000 1.236 10 N HN 0.110 nan 8.380 nan 0.000 0.601 11 D N -1.162 119.274 120.400 0.060 0.000 2.348 11 D HA -0.035 4.597 4.640 -0.014 0.000 0.216 11 D C 0.496 176.793 176.300 -0.004 0.000 0.970 11 D CA 0.947 54.986 54.000 0.065 0.000 0.889 11 D CB -0.054 40.788 40.800 0.071 0.000 0.912 11 D HN 0.466 nan 8.370 nan 0.000 0.524 12 Q N -0.312 119.467 119.800 -0.035 0.000 2.365 12 Q HA 0.240 4.572 4.340 -0.014 0.000 0.203 12 Q C 0.574 176.501 176.000 -0.122 0.000 0.929 12 Q CA -0.201 55.566 55.803 -0.060 0.000 0.948 12 Q CB -0.089 28.622 28.738 -0.046 0.000 1.043 12 Q HN 0.146 nan 8.270 nan 0.000 0.505 13 M N 0.347 119.841 119.600 -0.176 0.000 2.297 13 M HA -0.324 4.148 4.480 -0.014 0.000 0.200 13 M C -1.514 174.568 176.300 -0.363 0.000 0.414 13 M CA 0.678 55.770 55.300 -0.346 0.000 0.449 13 M CB -0.754 31.610 32.600 -0.392 0.000 1.436 13 M HN 0.242 nan 8.290 nan 0.000 0.912 14 Q N 0.041 119.628 119.800 -0.355 0.000 2.379 14 Q HA 0.614 4.945 4.340 -0.014 0.000 0.278 14 Q C -1.190 174.662 176.000 -0.248 0.000 1.068 14 Q CA -0.811 54.836 55.803 -0.259 0.000 0.816 14 Q CB 1.825 30.504 28.738 -0.100 0.000 1.387 14 Q HN 0.291 nan 8.270 nan 0.000 0.413 15 F N 1.701 121.625 119.950 -0.043 0.000 2.378 15 F HA 0.196 4.714 4.527 -0.014 0.000 0.325 15 F C 1.310 177.138 175.800 0.047 0.000 1.097 15 F CA -0.884 57.133 58.000 0.029 0.000 1.079 15 F CB 0.726 39.855 39.000 0.216 0.000 1.240 15 F HN 0.560 nan 8.300 nan 0.000 0.519 16 N N -0.270 118.591 118.700 0.268 0.000 2.327 16 N HA 0.053 4.784 4.740 -0.014 0.000 0.231 16 N C -0.412 175.183 175.510 0.141 0.000 1.130 16 N CA 0.104 53.244 53.050 0.150 0.000 0.845 16 N CB 0.419 38.959 38.487 0.087 0.000 1.073 16 N HN 0.496 nan 8.380 nan 0.000 0.496 17 T N -0.812 113.871 114.554 0.214 0.000 3.047 17 T HA 0.292 4.634 4.350 -0.014 0.000 0.340 17 T C -0.817 174.106 174.700 0.373 0.000 1.421 17 T CA -0.638 61.587 62.100 0.210 0.000 1.090 17 T CB 0.753 69.690 68.868 0.115 0.000 1.292 17 T HN 0.010 nan 8.240 nan 0.000 0.480 18 N N 1.615 120.495 118.700 0.300 0.000 2.220 18 N HA 0.428 5.160 4.740 -0.014 0.000 0.195 18 N C -0.133 175.555 175.510 0.297 0.000 1.123 18 N CA 0.129 53.345 53.050 0.277 0.000 0.874 18 N CB 1.322 39.895 38.487 0.144 0.000 0.995 18 N HN 0.797 nan 8.380 nan 0.000 0.498 19 A N 0.535 123.564 122.820 0.349 0.000 2.517 19 A HA 0.681 4.992 4.320 -0.014 0.000 0.297 19 A C -1.263 176.484 177.584 0.272 0.000 1.050 19 A CA -0.523 51.706 52.037 0.320 0.000 0.694 19 A CB 1.147 20.252 19.000 0.175 0.000 1.277 19 A HN 0.032 nan 8.150 nan 0.000 0.400 20 I N 1.517 122.256 120.570 0.282 0.000 2.465 20 I HA 0.457 4.619 4.170 -0.014 0.000 0.291 20 I C -0.340 175.825 176.117 0.080 0.000 1.014 20 I CA -0.427 60.960 61.300 0.145 0.000 1.093 20 I CB 2.615 40.677 38.000 0.103 0.000 1.267 20 I HN 0.576 nan 8.210 nan 0.000 0.431 21 T N 5.389 119.961 114.554 0.031 0.000 2.770 21 T HA 0.394 4.735 4.350 -0.014 0.000 0.283 21 T C -0.286 174.345 174.700 -0.114 0.000 0.988 21 T CA -0.411 61.683 62.100 -0.010 0.000 0.957 21 T CB 1.550 70.435 68.868 0.029 0.000 0.930 21 T HN 0.161 nan 8.240 nan 0.000 0.443 22 V N 4.380 124.163 119.914 -0.218 0.000 2.333 22 V HA 0.218 4.329 4.120 -0.014 0.000 0.274 22 V C 0.525 176.553 176.094 -0.109 0.000 1.028 22 V CA -0.914 61.172 62.300 -0.356 0.000 0.851 22 V CB 1.183 32.685 31.823 -0.535 0.000 1.000 22 V HN 0.831 nan 8.190 nan 0.000 0.456 23 D N 4.127 124.515 120.400 -0.021 0.000 2.424 23 D HA 0.045 4.676 4.640 -0.014 0.000 0.244 23 D C 1.108 177.411 176.300 0.005 0.000 1.134 23 D CA 0.054 54.060 54.000 0.010 0.000 0.881 23 D CB 1.080 41.901 40.800 0.035 0.000 1.191 23 D HN 0.453 nan 8.370 nan 0.000 0.445 24 K N 1.391 121.796 120.400 0.008 0.000 2.211 24 K HA -0.094 4.218 4.320 -0.014 0.000 0.204 24 K C 1.820 178.426 176.600 0.010 0.000 1.047 24 K CA 0.745 57.038 56.287 0.010 0.000 0.935 24 K CB 0.151 32.660 32.500 0.016 0.000 0.728 24 K HN 0.292 nan 8.250 nan 0.000 0.452 25 S N 0.472 116.179 115.700 0.011 0.000 2.447 25 S HA -0.055 4.407 4.470 -0.014 0.000 0.233 25 S C 0.870 175.474 174.600 0.005 0.000 1.006 25 S CA 0.273 58.478 58.200 0.008 0.000 0.957 25 S CB -0.147 63.058 63.200 0.007 0.000 0.773 25 S HN 0.294 nan 8.310 nan 0.000 0.507 26 c N 2.584 121.191 118.600 0.012 0.000 2.637 26 c HA 0.271 4.833 4.570 -0.014 0.000 0.418 26 c C 1.634 175.720 174.090 -0.006 0.000 1.319 26 c CA -0.501 55.834 56.329 0.009 0.000 1.949 26 c CB 0.424 42.967 42.510 0.053 0.000 2.639 26 c HN 0.363 nan 8.230 nan 0.000 0.594 27 K N 0.680 121.067 120.400 -0.022 0.000 2.202 27 K HA 0.097 4.409 4.320 -0.014 0.000 0.201 27 K C 0.442 177.013 176.600 -0.048 0.000 1.051 27 K CA 1.089 57.362 56.287 -0.025 0.000 0.977 27 K CB 0.020 32.505 32.500 -0.024 0.000 0.792 27 K HN 0.684 nan 8.250 nan 0.000 0.469 28 Q N -1.460 118.292 119.800 -0.081 0.000 2.423 28 Q HA 0.523 4.854 4.340 -0.014 0.000 0.278 28 Q C -1.575 174.309 176.000 -0.194 0.000 1.097 28 Q CA -0.625 55.084 55.803 -0.156 0.000 0.809 28 Q CB 2.162 30.814 28.738 -0.143 0.000 1.391 28 Q HN 0.018 nan 8.270 nan 0.000 0.428 29 F N -0.001 119.575 119.950 -0.624 0.000 2.556 29 F HA 0.673 5.191 4.527 -0.015 0.000 0.314 29 F C -0.958 174.463 175.800 -0.631 0.000 1.106 29 F CA -0.279 57.332 58.000 -0.648 0.000 0.911 29 F CB 2.033 40.550 39.000 -0.806 0.000 1.190 29 F HN 0.399 nan 8.300 nan 0.000 0.448 30 T N 5.133 119.122 114.554 -0.943 0.000 2.807 30 T HA 0.589 4.931 4.350 -0.014 0.000 0.279 30 T C -1.159 173.112 174.700 -0.714 0.000 0.993 30 T CA -0.578 61.147 62.100 -0.625 0.000 0.970 30 T CB 1.636 70.235 68.868 -0.448 0.000 0.950 30 T HN 0.322 nan 8.240 nan 0.000 0.441 31 V N 4.585 124.195 119.914 -0.508 0.000 2.384 31 V HA 0.413 4.525 4.120 -0.014 0.000 0.287 31 V C -0.364 175.467 176.094 -0.439 0.000 1.020 31 V CA -1.018 60.907 62.300 -0.626 0.000 0.850 31 V CB 1.434 32.580 31.823 -1.130 0.000 0.987 31 V HN 0.783 nan 8.190 nan 0.000 0.436 32 N N 4.779 123.258 118.700 -0.370 0.000 2.546 32 N HA 0.390 5.122 4.740 -0.014 0.000 0.238 32 N C -0.827 174.573 175.510 -0.183 0.000 0.984 32 N CA -0.390 52.523 53.050 -0.229 0.000 0.935 32 N CB 2.180 40.555 38.487 -0.187 0.000 1.122 32 N HN 0.508 nan 8.380 nan 0.000 0.510 33 L N 2.165 123.319 121.223 -0.116 0.000 2.307 33 L HA 0.522 4.854 4.340 -0.014 0.000 0.282 33 L C 0.119 177.022 176.870 0.055 0.000 1.051 33 L CA -0.111 54.721 54.840 -0.014 0.000 0.804 33 L CB 1.104 43.211 42.059 0.080 0.000 1.197 33 L HN 0.529 nan 8.230 nan 0.000 0.431 34 S N 2.566 118.321 115.700 0.091 0.000 2.595 34 S HA 0.512 4.974 4.470 -0.014 0.000 0.281 34 S C -1.061 173.652 174.600 0.190 0.000 1.117 34 S CA -0.737 57.536 58.200 0.121 0.000 0.873 34 S CB 1.450 64.693 63.200 0.072 0.000 1.108 34 S HN 0.755 nan 8.310 nan 0.000 0.477 35 H N 2.475 121.609 119.070 0.107 0.000 2.736 35 H HA 0.430 4.980 4.556 -0.011 0.000 0.271 35 H C -2.368 173.008 175.328 0.080 0.000 1.184 35 H CA -2.128 53.997 56.048 0.127 0.000 1.378 35 H CB 1.724 31.561 29.762 0.126 0.000 1.428 35 H HN 0.493 nan 8.280 nan 0.000 0.500 36 P HA 0.073 nan 4.420 nan 0.000 0.249 36 P C 0.842 178.268 177.300 0.210 0.000 1.241 36 P CA 0.142 63.350 63.100 0.181 0.000 0.781 36 P CB 0.406 32.164 31.700 0.097 0.000 1.088 37 G N 0.695 109.748 108.800 0.422 0.000 2.535 37 G HA2 0.083 4.035 3.960 -0.014 0.000 0.282 37 G HA3 0.083 4.035 3.960 -0.014 0.000 0.282 37 G C 0.514 175.487 174.900 0.121 0.000 1.350 37 G CA -0.388 44.890 45.100 0.297 0.000 1.039 37 G HN 0.081 nan 8.290 nan 0.000 0.509 38 N N -1.837 116.899 118.700 0.061 0.000 2.348 38 N HA 0.132 4.864 4.740 -0.014 0.000 0.183 38 N C -0.056 175.421 175.510 -0.057 0.000 1.094 38 N CA -0.509 52.536 53.050 -0.008 0.000 0.885 38 N CB 0.219 38.711 38.487 0.008 0.000 1.065 38 N HN 0.113 nan 8.380 nan 0.000 0.472 39 L N 2.779 123.973 121.223 -0.050 0.000 2.426 39 L HA 0.249 4.580 4.340 -0.014 0.000 0.271 39 L C -1.812 174.950 176.870 -0.179 0.000 1.169 39 L CA -2.048 52.744 54.840 -0.079 0.000 0.836 39 L CB -0.253 41.785 42.059 -0.036 0.000 1.112 39 L HN 0.037 nan 8.230 nan 0.000 0.465 40 P HA 0.074 nan 4.420 nan 0.000 0.274 40 P C -0.100 177.126 177.300 -0.123 0.000 1.256 40 P CA -0.523 62.505 63.100 -0.120 0.000 0.795 40 P CB 0.497 32.167 31.700 -0.049 0.000 1.038 41 K N 1.118 121.471 120.400 -0.078 0.000 2.362 41 K HA -0.160 4.151 4.320 -0.014 0.000 0.200 41 K C 1.192 177.856 176.600 0.106 0.000 1.046 41 K CA 1.927 58.201 56.287 -0.022 0.000 0.952 41 K CB -0.852 31.678 32.500 0.051 0.000 0.753 41 K HN 0.452 nan 8.250 nan 0.000 0.466 42 N N 0.112 118.889 118.700 0.129 0.000 2.457 42 N HA -0.077 4.655 4.740 -0.014 0.000 0.180 42 N C 1.074 176.782 175.510 0.330 0.000 1.050 42 N CA 0.502 53.710 53.050 0.264 0.000 0.906 42 N CB 0.427 39.007 38.487 0.155 0.000 0.968 42 N HN 0.027 nan 8.380 nan 0.000 0.445 43 V N -0.937 119.038 119.914 0.102 0.000 3.359 43 V HA 0.252 4.364 4.120 -0.014 0.000 0.245 43 V C 0.585 176.517 176.094 -0.270 0.000 1.247 43 V CA 0.299 62.636 62.300 0.062 0.000 1.145 43 V CB 0.501 32.349 31.823 0.040 0.000 0.906 43 V HN 0.313 nan 8.190 nan 0.000 0.464 44 M N 1.388 120.728 119.600 -0.434 0.000 3.637 44 M HA 0.561 5.033 4.480 -0.014 0.000 0.452 44 M C 0.290 176.173 176.300 -0.696 0.000 1.718 44 M CA -0.431 54.563 55.300 -0.509 0.000 0.690 44 M CB 0.310 32.809 32.600 -0.169 0.000 1.448 44 M HN 0.158 nan 8.290 nan 0.000 0.524 45 G N 0.628 108.895 108.800 -0.888 0.000 2.442 45 G HA2 0.435 4.386 3.960 -0.014 0.000 0.249 45 G HA3 0.435 4.386 3.960 -0.014 0.000 0.249 45 G C -0.932 173.811 174.900 -0.262 0.000 1.263 45 G CA -0.056 44.832 45.100 -0.354 0.000 0.846 45 G HN 0.588 nan 8.290 nan 0.000 0.555 46 H N 0.724 119.927 119.070 0.220 0.000 2.679 46 H HA 0.401 4.949 4.556 -0.013 0.000 0.360 46 H C -0.277 175.241 175.328 0.317 0.000 1.105 46 H CA -0.918 55.276 56.048 0.243 0.000 1.196 46 H CB 2.246 32.090 29.762 0.137 0.000 1.636 46 H HN 0.701 nan 8.280 nan 0.000 0.531 47 N N 0.544 119.548 118.700 0.507 0.000 2.357 47 N HA 0.169 4.900 4.740 -0.014 0.000 0.284 47 N C -1.556 174.279 175.510 0.541 0.000 1.236 47 N CA -0.968 52.356 53.050 0.457 0.000 0.774 47 N CB 1.685 40.391 38.487 0.366 0.000 1.534 47 N HN 0.588 nan 8.380 nan 0.000 0.478 48 W N 1.814 123.265 121.300 0.252 0.000 2.296 48 W HA 0.655 5.306 4.660 -0.014 0.000 0.316 48 W C -1.664 174.872 176.519 0.028 0.000 1.022 48 W CA -0.556 56.868 57.345 0.133 0.000 1.324 48 W CB 0.833 30.285 29.460 -0.014 0.000 1.227 48 W HN 0.341 nan 8.180 nan 0.000 0.409 49 V N 7.743 127.342 119.914 -0.526 0.000 2.459 49 V HA 0.458 4.570 4.120 -0.014 0.000 0.295 49 V C -0.718 174.624 176.094 -1.253 0.000 1.029 49 V CA -1.051 60.833 62.300 -0.693 0.000 0.874 49 V CB 1.374 32.833 31.823 -0.606 0.000 0.985 49 V HN 0.389 nan 8.190 nan 0.000 0.438 50 L N 4.982 125.691 121.223 -0.857 0.000 2.329 50 L HA 0.926 5.258 4.340 -0.014 0.000 0.279 50 L C -0.004 176.691 176.870 -0.292 0.000 1.014 50 L CA 0.585 55.008 54.840 -0.694 0.000 0.814 50 L CB 1.878 43.540 42.059 -0.661 0.000 1.257 50 L HN 0.943 nan 8.230 nan 0.000 0.424 51 S N 0.973 116.645 115.700 -0.047 0.000 2.643 51 S HA 0.666 5.128 4.470 -0.014 0.000 0.270 51 S C -0.474 174.279 174.600 0.255 0.000 1.166 51 S CA -0.218 58.067 58.200 0.142 0.000 0.815 51 S CB 0.895 64.246 63.200 0.253 0.000 1.139 51 S HN 0.890 nan 8.310 nan 0.000 0.472 52 T N -0.892 113.785 114.554 0.205 0.000 2.860 52 T HA 0.605 4.947 4.350 -0.014 0.000 0.299 52 T C 1.654 176.371 174.700 0.029 0.000 1.045 52 T CA -0.199 61.946 62.100 0.074 0.000 1.071 52 T CB 0.579 69.431 68.868 -0.026 0.000 0.985 52 T HN 1.412 nan 8.240 nan 0.000 0.537 53 A N 1.695 124.482 122.820 -0.055 0.000 1.940 53 A HA 0.120 4.432 4.320 -0.014 0.000 0.219 53 A C 2.623 180.170 177.584 -0.062 0.000 1.176 53 A CA 1.791 53.798 52.037 -0.051 0.000 0.631 53 A CB -1.480 17.473 19.000 -0.079 0.000 0.814 53 A HN 1.247 nan 8.150 nan 0.000 0.446 54 A N -0.431 122.350 122.820 -0.064 0.000 1.969 54 A HA -0.136 4.176 4.320 -0.014 0.000 0.218 54 A C 1.628 179.185 177.584 -0.045 0.000 1.169 54 A CA 1.738 53.742 52.037 -0.056 0.000 0.635 54 A CB -0.345 18.623 19.000 -0.053 0.000 0.810 54 A HN 0.440 nan 8.150 nan 0.000 0.445 55 D N -1.218 119.169 120.400 -0.022 0.000 2.349 55 D HA 0.023 4.655 4.640 -0.014 0.000 0.215 55 D C 1.687 177.967 176.300 -0.034 0.000 1.016 55 D CA 0.396 54.392 54.000 -0.008 0.000 0.870 55 D CB -0.092 40.729 40.800 0.035 0.000 0.917 55 D HN 0.547 nan 8.370 nan 0.000 0.524 56 M N 0.523 120.069 119.600 -0.089 0.000 2.082 56 M HA -0.330 4.142 4.480 -0.014 0.000 0.258 56 M C 2.153 178.234 176.300 -0.364 0.000 1.071 56 M CA 1.755 56.861 55.300 -0.323 0.000 1.103 56 M CB 0.081 32.420 32.600 -0.435 0.000 1.307 56 M HN -0.182 nan 8.290 nan 0.000 0.409 57 Q N 0.097 119.754 119.800 -0.239 0.000 2.112 57 Q HA -0.119 4.212 4.340 -0.014 0.000 0.206 57 Q C 1.822 177.743 176.000 -0.132 0.000 0.987 57 Q CA 2.468 58.160 55.803 -0.185 0.000 0.858 57 Q CB -0.971 27.691 28.738 -0.127 0.000 0.905 57 Q HN 0.696 nan 8.270 nan 0.000 0.420 58 G N -0.930 107.814 108.800 -0.093 0.000 2.402 58 G HA2 -0.175 3.776 3.960 -0.014 0.000 0.216 58 G HA3 -0.175 3.776 3.960 -0.014 0.000 0.216 58 G C 1.444 176.323 174.900 -0.035 0.000 1.162 58 G CA 0.901 45.969 45.100 -0.052 0.000 0.777 58 G HN 0.307 nan 8.290 nan 0.000 0.539 59 V N 0.565 120.465 119.914 -0.025 0.000 2.343 59 V HA -0.165 3.946 4.120 -0.014 0.000 0.247 59 V C 3.020 179.136 176.094 0.036 0.000 1.051 59 V CA 1.486 63.813 62.300 0.046 0.000 1.036 59 V CB -0.356 31.576 31.823 0.182 0.000 0.654 59 V HN 0.243 nan 8.190 nan 0.000 0.451 60 V N -0.265 119.605 119.914 -0.073 0.000 2.307 60 V HA -0.251 3.860 4.120 -0.014 0.000 0.245 60 V C 2.562 178.630 176.094 -0.043 0.000 1.045 60 V CA 2.575 64.833 62.300 -0.070 0.000 1.024 60 V CB -0.982 30.715 31.823 -0.210 0.000 0.651 60 V HN 0.599 nan 8.190 nan 0.000 0.449 61 T N -0.098 114.421 114.554 -0.059 0.000 2.622 61 T HA -0.206 4.136 4.350 -0.014 0.000 0.266 61 T C 1.661 176.350 174.700 -0.019 0.000 1.047 61 T CA 1.857 63.931 62.100 -0.043 0.000 1.159 61 T CB -0.410 68.430 68.868 -0.046 0.000 0.863 61 T HN 0.470 nan 8.240 nan 0.000 0.422 62 D N 0.651 121.046 120.400 -0.009 0.000 2.219 62 D HA 0.009 4.641 4.640 -0.014 0.000 0.205 62 D C 2.316 178.630 176.300 0.023 0.000 0.970 62 D CA 0.939 54.941 54.000 0.004 0.000 0.851 62 D CB -0.695 40.108 40.800 0.004 0.000 0.943 62 D HN 0.483 nan 8.370 nan 0.000 0.488 63 G N 1.150 109.974 108.800 0.040 0.000 2.418 63 G HA2 -0.256 3.696 3.960 -0.014 0.000 0.217 63 G HA3 -0.256 3.696 3.960 -0.014 0.000 0.217 63 G C 1.506 176.484 174.900 0.129 0.000 1.158 63 G CA 0.614 45.764 45.100 0.083 0.000 0.771 63 G HN 0.215 nan 8.290 nan 0.000 0.545 64 M N 1.094 120.730 119.600 0.060 0.000 2.229 64 M HA 0.084 4.556 4.480 -0.014 0.000 0.264 64 M C 2.490 178.844 176.300 0.090 0.000 1.063 64 M CA 1.652 56.971 55.300 0.032 0.000 1.114 64 M CB -0.133 32.414 32.600 -0.089 0.000 1.387 64 M HN 0.254 nan 8.290 nan 0.000 0.420 65 A N -0.672 122.174 122.820 0.044 0.000 2.206 65 A HA 0.022 4.334 4.320 -0.014 0.000 0.211 65 A C 1.954 179.552 177.584 0.023 0.000 1.158 65 A CA 1.199 53.251 52.037 0.026 0.000 0.761 65 A CB -0.461 18.542 19.000 0.005 0.000 0.801 65 A HN 0.600 nan 8.150 nan 0.000 0.473 66 S N -0.854 114.867 115.700 0.035 0.000 2.446 66 S HA 0.393 4.855 4.470 -0.014 0.000 0.225 66 S C 1.129 175.670 174.600 -0.098 0.000 1.016 66 S CA 0.759 58.947 58.200 -0.020 0.000 0.943 66 S CB -0.239 62.951 63.200 -0.018 0.000 0.786 66 S HN 1.667 nan 8.310 nan 0.000 0.508 67 G N 0.754 109.467 108.800 -0.144 0.000 2.663 67 G HA2 -0.112 3.839 3.960 -0.014 0.000 0.686 67 G HA3 -0.112 3.839 3.960 -0.014 0.000 0.686 67 G C 0.033 174.344 174.900 -0.981 0.000 1.288 67 G CA -0.270 44.603 45.100 -0.378 0.000 0.836 67 G HN 0.252 nan 8.290 nan 0.000 0.584 68 L N 0.520 121.174 121.223 -0.950 0.000 2.046 68 L HA 0.045 4.376 4.340 -0.014 0.000 0.208 68 L C 2.724 179.358 176.870 -0.393 0.000 1.077 68 L CA 3.062 57.413 54.840 -0.815 0.000 0.747 68 L CB -0.548 41.339 42.059 -0.286 0.000 0.896 68 L HN 0.832 nan 8.230 nan 0.000 0.432 69 D N -1.338 118.909 120.400 -0.254 0.000 2.309 69 D HA -0.210 4.422 4.640 -0.014 0.000 0.212 69 D C 1.192 177.416 176.300 -0.126 0.000 0.968 69 D CA 0.924 54.841 54.000 -0.139 0.000 0.882 69 D CB -0.273 40.469 40.800 -0.096 0.000 0.918 69 D HN 0.338 nan 8.370 nan 0.000 0.503 70 K N 0.145 120.433 120.400 -0.186 0.000 2.399 70 K HA 0.046 4.358 4.320 -0.014 0.000 0.204 70 K C -0.281 176.249 176.600 -0.117 0.000 1.023 70 K CA -0.189 56.022 56.287 -0.126 0.000 1.127 70 K CB 0.540 32.971 32.500 -0.116 0.000 0.856 70 K HN -0.107 nan 8.250 nan 0.000 0.514 71 D N 0.201 120.512 120.400 -0.148 0.000 2.945 71 D HA -0.213 4.419 4.640 -0.014 0.000 0.225 71 D C -0.939 175.391 176.300 0.050 0.000 1.158 71 D CA 0.603 54.584 54.000 -0.031 0.000 0.805 71 D CB -1.584 39.247 40.800 0.053 0.000 1.098 71 D HN 0.265 nan 8.370 nan 0.000 0.426 72 Y N -2.630 117.665 120.300 -0.009 0.000 3.168 72 Y HA -0.265 4.281 4.550 -0.006 0.000 0.207 72 Y C 0.265 176.156 175.900 -0.016 0.000 1.280 72 Y CA 0.648 58.727 58.100 -0.035 0.000 1.235 72 Y CB -1.482 36.943 38.460 -0.057 0.000 1.370 72 Y HN 0.299 nan 8.280 nan 0.000 0.537 73 L N -0.036 121.218 121.223 0.052 0.000 2.422 73 L HA 0.372 4.704 4.340 -0.014 0.000 0.264 73 L C 0.107 176.968 176.870 -0.014 0.000 0.984 73 L CA -1.221 53.625 54.840 0.009 0.000 0.819 73 L CB 2.261 44.271 42.059 -0.082 0.000 1.330 73 L HN 0.057 nan 8.230 nan 0.000 0.410 74 K N 3.733 124.131 120.400 -0.004 0.000 2.383 74 K HA 0.248 4.560 4.320 -0.014 0.000 0.286 74 K C -2.306 174.284 176.600 -0.018 0.000 1.051 74 K CA -1.246 55.037 56.287 -0.007 0.000 0.974 74 K CB 0.764 33.266 32.500 0.002 0.000 0.968 74 K HN 0.163 nan 8.250 nan 0.000 0.475 75 P HA -0.097 nan 4.420 nan 0.000 0.260 75 P C -1.081 176.217 177.300 -0.003 0.000 1.172 75 P CA 0.665 63.757 63.100 -0.013 0.000 0.760 75 P CB 0.317 32.011 31.700 -0.010 0.000 0.773 76 D N -0.167 120.235 120.400 0.003 0.000 2.945 76 D HA -0.182 4.449 4.640 -0.014 0.000 0.225 76 D C -0.016 176.292 176.300 0.013 0.000 1.158 76 D CA 0.893 54.902 54.000 0.015 0.000 0.805 76 D CB -1.264 39.546 40.800 0.016 0.000 1.098 76 D HN 0.449 nan 8.370 nan 0.000 0.426 77 D N 0.797 121.200 120.400 0.004 0.000 2.368 77 D HA 0.042 4.673 4.640 -0.014 0.000 0.268 77 D C 1.379 177.692 176.300 0.021 0.000 1.298 77 D CA 0.719 54.725 54.000 0.010 0.000 0.938 77 D CB 0.636 41.439 40.800 0.005 0.000 1.101 77 D HN 0.202 nan 8.370 nan 0.000 0.509 78 S N 3.795 119.510 115.700 0.024 0.000 2.507 78 S HA -0.129 4.333 4.470 -0.014 0.000 0.235 78 S C 1.607 176.228 174.600 0.035 0.000 0.988 78 S CA 0.430 58.648 58.200 0.030 0.000 0.944 78 S CB 0.019 63.236 63.200 0.027 0.000 0.762 78 S HN 0.500 nan 8.310 nan 0.000 0.526 79 R N 0.569 121.091 120.500 0.036 0.000 2.236 79 R HA 0.178 4.510 4.340 -0.014 0.000 0.208 79 R C -0.120 176.213 176.300 0.055 0.000 1.036 79 R CA 0.333 56.462 56.100 0.048 0.000 1.001 79 R CB -0.201 30.128 30.300 0.049 0.000 0.896 79 R HN 0.294 nan 8.270 nan 0.000 0.464 80 V N 1.947 121.886 119.914 0.042 0.000 2.455 80 V HA 0.031 4.142 4.120 -0.014 0.000 0.273 80 V C 1.436 177.540 176.094 0.016 0.000 1.045 80 V CA 0.192 62.507 62.300 0.025 0.000 0.976 80 V CB 1.184 33.014 31.823 0.012 0.000 0.993 80 V HN 0.179 nan 8.190 nan 0.000 0.475 81 I N 3.577 124.123 120.570 -0.040 0.000 2.400 81 I HA 0.223 4.384 4.170 -0.014 0.000 0.248 81 I C 1.069 177.122 176.117 -0.107 0.000 1.109 81 I CA 1.219 62.465 61.300 -0.091 0.000 1.425 81 I CB 0.108 37.989 38.000 -0.198 0.000 1.094 81 I HN 0.720 nan 8.210 nan 0.000 0.425 82 A N -0.220 122.527 122.820 -0.123 0.000 2.608 82 A HA 0.696 5.008 4.320 -0.014 0.000 0.292 82 A C -1.459 176.194 177.584 0.116 0.000 1.066 82 A CA -0.436 51.584 52.037 -0.028 0.000 0.676 82 A CB 1.016 19.906 19.000 -0.183 0.000 1.277 82 A HN 0.488 nan 8.150 nan 0.000 0.413 83 H N -1.769 117.367 119.070 0.110 0.000 3.060 83 H HA 0.708 5.255 4.556 -0.015 0.000 0.330 83 H C -0.359 175.092 175.328 0.205 0.000 1.305 83 H CA -0.137 56.004 56.048 0.155 0.000 1.209 83 H CB 0.691 30.486 29.762 0.056 0.000 1.913 83 H HN 0.967 nan 8.280 nan 0.000 0.534 84 T N -0.784 113.944 114.554 0.290 0.000 2.849 84 T HA 0.389 4.731 4.350 -0.014 0.000 0.276 84 T C 0.179 175.053 174.700 0.290 0.000 0.971 84 T CA -0.985 61.232 62.100 0.194 0.000 0.949 84 T CB 1.181 70.191 68.868 0.235 0.000 1.093 84 T HN 0.890 nan 8.240 nan 0.000 0.545 85 K N 0.005 120.535 120.400 0.216 0.000 2.098 85 K HA 0.481 4.793 4.320 -0.014 0.000 0.244 85 K C -0.553 176.195 176.600 0.247 0.000 1.014 85 K CA -0.975 55.454 56.287 0.237 0.000 0.917 85 K CB 0.586 33.181 32.500 0.158 0.000 1.072 85 K HN 0.473 nan 8.250 nan 0.000 0.477 86 L N 2.869 124.233 121.223 0.234 0.000 2.360 86 L HA 0.277 4.608 4.340 -0.014 0.000 0.276 86 L C -0.331 176.664 176.870 0.209 0.000 1.121 86 L CA 0.006 55.000 54.840 0.257 0.000 0.845 86 L CB 0.189 42.410 42.059 0.270 0.000 1.143 86 L HN 0.674 nan 8.230 nan 0.000 0.452 87 I N 1.747 122.456 120.570 0.231 0.000 2.846 87 I HA 0.966 5.127 4.170 -0.014 0.000 0.307 87 I C 0.160 176.370 176.117 0.155 0.000 1.053 87 I CA -0.633 60.776 61.300 0.180 0.000 1.050 87 I CB 1.971 40.090 38.000 0.198 0.000 1.239 87 I HN 0.592 nan 8.210 nan 0.000 0.439 88 G N 1.340 110.145 108.800 0.009 0.000 3.016 88 G HA2 0.417 4.368 3.960 -0.014 0.000 0.270 88 G HA3 0.417 4.368 3.960 -0.014 0.000 0.270 88 G C -0.838 173.765 174.900 -0.495 0.000 1.352 88 G CA -0.801 44.148 45.100 -0.252 0.000 1.060 88 G HN 0.784 nan 8.290 nan 0.000 0.538 89 S N -0.995 114.269 115.700 -0.726 0.000 2.593 89 S HA 0.347 4.808 4.470 -0.014 0.000 0.300 89 S C 1.699 176.201 174.600 -0.164 0.000 1.267 89 S CA 1.545 59.459 58.200 -0.477 0.000 1.065 89 S CB -0.318 62.711 63.200 -0.285 0.000 0.807 89 S HN 2.414 nan 8.310 nan 0.000 0.499 90 G N 3.451 112.222 108.800 -0.049 0.000 2.184 90 G HA2 -0.233 3.718 3.960 -0.014 0.000 0.264 90 G HA3 -0.233 3.718 3.960 -0.014 0.000 0.264 90 G C -0.049 174.863 174.900 0.019 0.000 0.975 90 G CA 0.664 45.765 45.100 0.001 0.000 0.642 90 G HN 0.750 nan 8.290 nan 0.000 0.536 91 E N 0.153 120.371 120.200 0.029 0.000 2.280 91 E HA 0.649 4.991 4.350 -0.014 0.000 0.261 91 E C 0.294 176.946 176.600 0.087 0.000 1.088 91 E CA -0.367 56.064 56.400 0.050 0.000 0.915 91 E CB 0.926 30.655 29.700 0.048 0.000 1.141 91 E HN 0.573 nan 8.360 nan 0.000 0.433 92 K N 0.467 120.910 120.400 0.071 0.000 2.568 92 K HA 0.613 4.924 4.320 -0.014 0.000 0.273 92 K C -1.841 174.791 176.600 0.054 0.000 0.951 92 K CA -0.882 55.446 56.287 0.068 0.000 0.854 92 K CB 2.153 34.676 32.500 0.038 0.000 1.424 92 K HN 0.370 nan 8.250 nan 0.000 0.427 93 D N 0.052 120.481 120.400 0.048 0.000 2.717 93 D HA 0.406 5.038 4.640 -0.014 0.000 0.223 93 D C -1.627 174.671 176.300 -0.003 0.000 1.240 93 D CA -0.178 53.842 54.000 0.034 0.000 0.801 93 D CB 2.601 43.444 40.800 0.071 0.000 1.556 93 D HN 0.573 nan 8.370 nan 0.000 0.462 94 S N 0.580 116.263 115.700 -0.028 0.000 2.566 94 S HA 0.803 5.265 4.470 -0.014 0.000 0.298 94 S C -1.391 173.175 174.600 -0.057 0.000 1.083 94 S CA -0.767 57.388 58.200 -0.075 0.000 0.978 94 S CB 1.988 65.129 63.200 -0.098 0.000 1.073 94 S HN 0.415 nan 8.310 nan 0.000 0.491 95 V N 2.156 122.025 119.914 -0.075 0.000 2.733 95 V HA 0.679 4.790 4.120 -0.014 0.000 0.306 95 V C -1.190 174.906 176.094 0.005 0.000 1.084 95 V CA -0.091 62.205 62.300 -0.008 0.000 0.905 95 V CB 2.124 33.989 31.823 0.069 0.000 1.010 95 V HN 0.942 nan 8.190 nan 0.000 0.424 96 T N 7.808 122.375 114.554 0.021 0.000 2.807 96 T HA 0.776 5.117 4.350 -0.014 0.000 0.279 96 T C -0.879 173.885 174.700 0.107 0.000 0.993 96 T CA -0.150 61.928 62.100 -0.037 0.000 0.970 96 T CB 1.060 69.869 68.868 -0.098 0.000 0.950 96 T HN 0.727 nan 8.240 nan 0.000 0.441 97 F N -0.234 119.730 119.950 0.024 0.000 2.613 97 F HA 0.689 5.208 4.527 -0.014 0.000 0.314 97 F C -0.579 175.247 175.800 0.044 0.000 1.075 97 F CA -1.475 56.549 58.000 0.040 0.000 0.945 97 F CB 0.941 39.980 39.000 0.067 0.000 1.310 97 F HN 0.291 nan 8.300 nan 0.000 0.467 98 D N 1.380 121.896 120.400 0.194 0.000 2.390 98 D HA 0.111 4.743 4.640 -0.014 0.000 0.249 98 D C 1.047 177.439 176.300 0.154 0.000 1.144 98 D CA 0.064 54.119 54.000 0.092 0.000 0.880 98 D CB 1.993 42.849 40.800 0.094 0.000 1.182 98 D HN 0.475 nan 8.370 nan 0.000 0.451 99 V N 3.390 123.322 119.914 0.030 0.000 2.759 99 V HA -0.215 3.897 4.120 -0.014 0.000 0.256 99 V C 2.303 178.441 176.094 0.073 0.000 1.080 99 V CA 1.934 64.263 62.300 0.049 0.000 1.101 99 V CB -0.657 31.159 31.823 -0.012 0.000 0.698 99 V HN 0.692 nan 8.190 nan 0.000 0.477 100 S N -0.395 115.345 115.700 0.067 0.000 2.547 100 S HA -0.103 4.359 4.470 -0.014 0.000 0.235 100 S C 1.619 176.263 174.600 0.073 0.000 0.980 100 S CA 0.699 58.936 58.200 0.061 0.000 0.941 100 S CB -0.400 62.829 63.200 0.049 0.000 0.763 100 S HN 0.638 nan 8.310 nan 0.000 0.532 101 K N 0.459 120.917 120.400 0.097 0.000 2.487 101 K HA 0.291 4.602 4.320 -0.014 0.000 0.192 101 K C -0.006 176.612 176.600 0.030 0.000 1.027 101 K CA 0.213 56.545 56.287 0.076 0.000 1.054 101 K CB -0.090 32.466 32.500 0.092 0.000 0.824 101 K HN 0.442 nan 8.250 nan 0.000 0.510 102 L N 1.031 122.267 121.223 0.021 0.000 2.319 102 L HA 0.430 4.762 4.340 -0.014 0.000 0.267 102 L C -0.489 176.458 176.870 0.129 0.000 1.011 102 L CA -1.104 53.722 54.840 -0.024 0.000 0.818 102 L CB 1.786 43.720 42.059 -0.208 0.000 1.316 102 L HN -0.070 nan 8.230 nan 0.000 0.432 103 K N -0.171 120.394 120.400 0.275 0.000 2.508 103 K HA 0.525 4.836 4.320 -0.014 0.000 0.260 103 K C -1.225 175.490 176.600 0.191 0.000 0.949 103 K CA -0.931 55.469 56.287 0.188 0.000 0.834 103 K CB 2.211 34.797 32.500 0.144 0.000 1.365 103 K HN 0.427 nan 8.250 nan 0.000 0.437 104 E N 0.219 120.486 120.200 0.111 0.000 2.373 104 E HA 0.201 4.543 4.350 -0.014 0.000 0.267 104 E C 0.453 177.084 176.600 0.051 0.000 1.032 104 E CA 0.666 57.115 56.400 0.082 0.000 0.889 104 E CB 0.714 30.446 29.700 0.054 0.000 0.984 104 E HN 0.927 nan 8.360 nan 0.000 0.425 105 G N 2.439 111.258 108.800 0.031 0.000 2.143 105 G HA2 -0.317 3.634 3.960 -0.014 0.000 0.249 105 G HA3 -0.317 3.634 3.960 -0.014 0.000 0.249 105 G C 0.036 174.908 174.900 -0.047 0.000 0.981 105 G CA 0.512 45.611 45.100 -0.003 0.000 0.665 105 G HN 0.551 nan 8.290 nan 0.000 0.528 106 E N 0.071 120.217 120.200 -0.089 0.000 2.234 106 E HA 0.545 4.887 4.350 -0.014 0.000 0.266 106 E C -0.074 176.276 176.600 -0.416 0.000 0.877 106 E CA -0.701 55.542 56.400 -0.260 0.000 0.758 106 E CB 0.946 30.444 29.700 -0.336 0.000 1.170 106 E HN 0.342 nan 8.360 nan 0.000 0.415 107 Q N 2.635 122.214 119.800 -0.368 0.000 2.267 107 Q HA 0.267 4.598 4.340 -0.014 0.000 0.255 107 Q C -1.233 174.511 176.000 -0.426 0.000 0.923 107 Q CA -0.276 55.361 55.803 -0.276 0.000 0.925 107 Q CB 1.050 29.710 28.738 -0.131 0.000 1.195 107 Q HN 0.452 nan 8.270 nan 0.000 0.417 108 Y N 1.028 121.343 120.300 0.025 0.000 2.528 108 Y HA 0.544 5.084 4.550 -0.016 0.000 0.335 108 Y C 0.074 175.998 175.900 0.040 0.000 1.093 108 Y CA -0.964 57.154 58.100 0.030 0.000 1.134 108 Y CB 1.362 39.840 38.460 0.029 0.000 1.253 108 Y HN 0.381 nan 8.280 nan 0.000 0.478 109 M N 3.154 122.885 119.600 0.218 0.000 2.386 109 M HA 0.344 4.816 4.480 -0.014 0.000 0.293 109 M C -1.283 175.090 176.300 0.123 0.000 1.120 109 M CA -0.859 54.526 55.300 0.142 0.000 0.909 109 M CB 1.685 34.370 32.600 0.141 0.000 1.661 109 M HN 0.653 nan 8.290 nan 0.000 0.452 110 F N 2.011 121.919 119.950 -0.069 0.000 2.458 110 F HA 0.979 5.504 4.527 -0.003 0.000 0.330 110 F C -1.035 174.643 175.800 -0.204 0.000 1.082 110 F CA -0.984 56.657 58.000 -0.598 0.000 0.995 110 F CB 1.210 39.713 39.000 -0.827 0.000 1.170 110 F HN 0.529 nan 8.300 nan 0.000 0.478 111 F N 0.401 120.301 119.950 -0.083 0.000 2.807 111 F HA 0.527 5.045 4.527 -0.015 0.000 0.316 111 F C -1.589 174.391 175.800 0.300 0.000 1.162 111 F CA -1.919 56.182 58.000 0.168 0.000 0.910 111 F CB 0.315 39.323 39.000 0.012 0.000 1.314 111 F HN 0.848 nan 8.300 nan 0.000 0.454 112 C N 1.565 121.215 119.300 0.583 0.000 2.341 112 C HA 0.651 5.103 4.460 -0.014 0.000 0.338 112 C C 1.392 176.642 174.990 0.433 0.000 1.257 112 C CA 0.630 59.923 59.018 0.458 0.000 1.883 112 C CB 0.638 28.581 27.740 0.339 0.000 2.334 112 C HN 1.054 nan 8.230 nan 0.000 0.524 113 T N 2.099 116.872 114.554 0.364 0.000 3.122 113 T HA 0.174 4.516 4.350 -0.014 0.000 0.250 113 T C 0.202 174.944 174.700 0.070 0.000 1.067 113 T CA -0.203 62.054 62.100 0.262 0.000 0.966 113 T CB -0.371 68.658 68.868 0.268 0.000 1.002 113 T HN 0.623 nan 8.240 nan 0.000 0.542 114 F N 3.627 123.506 119.950 -0.119 0.000 2.572 114 F HA 0.343 4.857 4.527 -0.021 0.000 0.370 114 F C -2.307 173.135 175.800 -0.597 0.000 1.103 114 F CA -2.437 55.225 58.000 -0.564 0.000 1.286 114 F CB 0.399 39.000 39.000 -0.666 0.000 1.105 114 F HN -0.045 nan 8.300 nan 0.000 0.583 115 P HA 0.031 nan 4.420 nan 0.000 0.255 115 P C 0.482 177.703 177.300 -0.132 0.000 1.151 115 P CA 2.039 64.805 63.100 -0.557 0.000 0.767 115 P CB -0.009 31.256 31.700 -0.725 0.000 0.736 116 G N 2.553 111.339 108.800 -0.023 0.000 2.267 116 G HA2 -0.364 3.588 3.960 -0.014 0.000 0.257 116 G HA3 -0.364 3.588 3.960 -0.014 0.000 0.257 116 G C 1.167 176.197 174.900 0.216 0.000 0.998 116 G CA 0.395 45.552 45.100 0.096 0.000 0.620 116 G HN 0.653 nan 8.290 nan 0.000 0.529 117 H N 1.081 120.207 119.070 0.093 0.000 2.387 117 H HA -0.069 4.481 4.556 -0.010 0.000 0.299 117 H C 2.944 178.287 175.328 0.025 0.000 1.090 117 H CA 1.546 57.638 56.048 0.074 0.000 1.332 117 H CB 0.045 29.893 29.762 0.144 0.000 1.386 117 H HN 0.676 nan 8.280 nan 0.000 0.516 118 S N 0.899 116.698 115.700 0.165 0.000 2.500 118 S HA -0.078 4.384 4.470 -0.014 0.000 0.239 118 S C 2.245 176.857 174.600 0.019 0.000 0.989 118 S CA 0.535 58.789 58.200 0.090 0.000 0.951 118 S CB -0.165 63.046 63.200 0.018 0.000 0.759 118 S HN 0.442 nan 8.310 nan 0.000 0.523 119 A N 0.878 123.709 122.820 0.018 0.000 1.972 119 A HA 0.149 4.461 4.320 -0.014 0.000 0.219 119 A C 2.101 179.675 177.584 -0.016 0.000 1.169 119 A CA 1.517 53.550 52.037 -0.007 0.000 0.635 119 A CB -0.396 18.605 19.000 0.002 0.000 0.810 119 A HN 0.545 nan 8.150 nan 0.000 0.446 120 L N -2.298 118.912 121.223 -0.021 0.000 2.694 120 L HA 0.361 4.693 4.340 -0.014 0.000 0.228 120 L C 0.871 177.725 176.870 -0.026 0.000 1.048 120 L CA 0.420 55.238 54.840 -0.036 0.000 0.887 120 L CB 0.042 42.058 42.059 -0.072 0.000 1.265 120 L HN 0.239 nan 8.230 nan 0.000 0.492 121 M N 2.275 121.842 119.600 -0.055 0.000 3.213 121 M HA 0.216 4.687 4.480 -0.014 0.000 0.275 121 M C -0.641 175.807 176.300 0.246 0.000 1.424 121 M CA 0.330 55.595 55.300 -0.059 0.000 1.561 121 M CB -0.576 31.747 32.600 -0.462 0.000 1.109 121 M HN 0.046 nan 8.290 nan 0.000 0.552 122 K N 0.163 120.684 120.400 0.202 0.000 2.575 122 K HA 0.920 5.232 4.320 -0.014 0.000 0.279 122 K C -0.954 175.416 176.600 -0.384 0.000 0.969 122 K CA -1.129 55.140 56.287 -0.030 0.000 0.868 122 K CB 1.981 34.467 32.500 -0.025 0.000 1.457 122 K HN 0.363 nan 8.250 nan 0.000 0.426 123 G N 0.209 108.415 108.800 -0.990 0.000 2.559 123 G HA2 0.501 4.453 3.960 -0.014 0.000 0.291 123 G HA3 0.501 4.453 3.960 -0.014 0.000 0.291 123 G C -1.256 173.250 174.900 -0.657 0.000 1.424 123 G CA -0.524 44.025 45.100 -0.919 0.000 0.786 123 G HN 0.813 nan 8.290 nan 0.000 0.485 124 T N -1.796 112.688 114.554 -0.116 0.000 2.922 124 T HA 0.737 5.078 4.350 -0.014 0.000 0.285 124 T C -0.351 174.539 174.700 0.316 0.000 1.005 124 T CA -0.625 61.525 62.100 0.083 0.000 1.061 124 T CB 1.819 70.733 68.868 0.076 0.000 1.007 124 T HN 0.987 nan 8.240 nan 0.000 0.502 125 L N 1.551 122.953 121.223 0.299 0.000 2.438 125 L HA 0.678 5.009 4.340 -0.014 0.000 0.270 125 L C -1.136 175.896 176.870 0.270 0.000 0.972 125 L CA -0.264 54.755 54.840 0.299 0.000 0.831 125 L CB 2.145 44.403 42.059 0.332 0.000 1.273 125 L HN 0.998 nan 8.230 nan 0.000 0.405 126 T N 4.302 118.960 114.554 0.174 0.000 2.909 126 T HA 0.444 4.786 4.350 -0.014 0.000 0.299 126 T C -1.164 173.593 174.700 0.095 0.000 1.073 126 T CA -0.512 61.696 62.100 0.180 0.000 0.999 126 T CB 1.986 70.925 68.868 0.117 0.000 1.098 126 T HN 0.446 nan 8.240 nan 0.000 0.477 127 L N 2.787 124.085 121.223 0.125 0.000 2.260 127 L HA 0.683 5.015 4.340 -0.014 0.000 0.289 127 L C -0.295 176.606 176.870 0.051 0.000 1.057 127 L CA 0.237 55.112 54.840 0.058 0.000 0.811 127 L CB 0.044 42.156 42.059 0.087 0.000 1.184 127 L HN 0.564 nan 8.230 nan 0.000 0.429 128 K N 0.000 120.415 120.400 0.025 0.000 2.780 128 K HA 0.000 4.312 4.320 -0.014 0.000 0.191 128 K CA 0.000 56.303 56.287 0.027 0.000 0.838 128 K CB 0.000 32.516 32.500 0.027 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543