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 1jze_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 0.000 177.590 177.584 0.011 0.000 1.274 1 A CA 0.000 52.045 52.037 0.014 0.000 0.836 1 A CB 0.000 19.016 19.000 0.026 0.000 0.831 2 E N 0.188 120.407 120.200 0.032 0.000 2.081 2 E HA 0.462 4.800 4.350 -0.021 0.000 0.281 2 E C -0.582 176.042 176.600 0.040 0.000 0.986 2 E CA -0.413 55.990 56.400 0.004 0.000 0.796 2 E CB 0.770 30.470 29.700 0.000 0.000 1.085 2 E HN 0.511 nan 8.360 nan 0.000 0.398 3 c N 3.965 122.521 118.600 -0.073 0.000 2.396 3 c HA 0.266 4.823 4.570 -0.021 0.000 0.334 3 c C 0.150 173.785 174.090 -0.757 0.000 1.313 3 c CA -0.263 55.970 56.329 -0.160 0.000 1.719 3 c CB -2.223 40.221 42.510 -0.110 0.000 1.893 3 c HN 0.577 nan 8.230 nan 0.000 0.589 4 S N -0.058 115.206 115.700 -0.726 0.000 2.570 4 S HA 0.788 5.245 4.470 -0.021 0.000 0.270 4 S C -1.162 173.111 174.600 -0.545 0.000 1.149 4 S CA -0.496 57.185 58.200 -0.864 0.000 0.837 4 S CB 1.715 64.610 63.200 -0.507 0.000 1.124 4 S HN 0.767 nan 8.310 nan 0.000 0.465 5 V N -0.842 118.762 119.914 -0.518 0.000 2.711 5 V HA 0.695 4.802 4.120 -0.021 0.000 0.304 5 V C -1.913 174.000 176.094 -0.301 0.000 1.097 5 V CA -0.802 61.332 62.300 -0.277 0.000 0.906 5 V CB 1.712 33.463 31.823 -0.120 0.000 1.015 5 V HN 0.844 nan 8.190 nan 0.000 0.427 6 D N 5.255 125.529 120.400 -0.210 0.000 2.317 6 D HA 0.678 5.306 4.640 -0.021 0.000 0.234 6 D C -0.186 176.019 176.300 -0.159 0.000 1.112 6 D CA 0.255 54.147 54.000 -0.181 0.000 0.840 6 D CB 1.780 42.508 40.800 -0.120 0.000 1.078 6 D HN 0.673 nan 8.370 nan 0.000 0.486 7 I N 1.353 121.813 120.570 -0.183 0.000 2.603 7 I HA 0.295 4.453 4.170 -0.021 0.000 0.300 7 I C 0.071 176.177 176.117 -0.019 0.000 1.017 7 I CA -0.886 60.331 61.300 -0.137 0.000 1.098 7 I CB 1.910 39.730 38.000 -0.300 0.000 1.279 7 I HN -0.028 nan 8.210 nan 0.000 0.437 8 Q N 2.543 122.380 119.800 0.062 0.000 2.353 8 Q HA 0.605 4.933 4.340 -0.021 0.000 0.268 8 Q C -0.462 175.640 176.000 0.171 0.000 1.045 8 Q CA -0.706 55.157 55.803 0.099 0.000 0.811 8 Q CB 2.801 31.574 28.738 0.058 0.000 1.305 8 Q HN 0.863 nan 8.270 nan 0.000 0.447 9 G N 1.949 110.787 108.800 0.063 0.000 2.478 9 G HA2 0.438 4.385 3.960 -0.021 0.000 0.317 9 G HA3 0.438 4.385 3.960 -0.021 0.000 0.317 9 G C -0.716 173.965 174.900 -0.365 0.000 1.259 9 G CA -0.410 44.548 45.100 -0.236 0.000 0.933 9 G HN 0.645 nan 8.290 nan 0.000 0.478 10 N N 0.368 118.872 118.700 -0.326 0.000 2.879 10 N HA 0.314 5.041 4.740 -0.021 0.000 0.329 10 N C 0.043 175.541 175.510 -0.021 0.000 1.337 10 N CA -0.881 52.072 53.050 -0.161 0.000 0.844 10 N CB 0.880 39.322 38.487 -0.074 0.000 1.236 10 N HN 0.138 nan 8.380 nan 0.000 0.601 11 D N -1.217 119.193 120.400 0.017 0.000 2.347 11 D HA -0.005 4.623 4.640 -0.021 0.000 0.213 11 D C 0.198 176.482 176.300 -0.027 0.000 0.985 11 D CA 0.901 54.920 54.000 0.032 0.000 0.879 11 D CB -0.014 40.816 40.800 0.050 0.000 0.919 11 D HN 0.478 nan 8.370 nan 0.000 0.526 12 Q N -0.351 119.416 119.800 -0.054 0.000 2.212 12 Q HA 0.308 4.635 4.340 -0.021 0.000 0.213 12 Q C 0.290 176.207 176.000 -0.138 0.000 0.874 12 Q CA -0.227 55.531 55.803 -0.075 0.000 0.965 12 Q CB 0.001 28.707 28.738 -0.053 0.000 1.074 12 Q HN 0.096 nan 8.270 nan 0.000 0.473 13 M N 0.499 119.980 119.600 -0.198 0.000 2.249 13 M HA -0.321 4.146 4.480 -0.021 0.000 0.198 13 M C -1.051 175.035 176.300 -0.357 0.000 0.394 13 M CA 0.942 56.029 55.300 -0.356 0.000 0.427 13 M CB -1.069 31.302 32.600 -0.382 0.000 1.307 13 M HN 0.333 nan 8.290 nan 0.000 0.924 14 Q N -0.583 119.015 119.800 -0.336 0.000 2.372 14 Q HA 0.643 4.970 4.340 -0.021 0.000 0.273 14 Q C -0.987 174.889 176.000 -0.207 0.000 1.078 14 Q CA -0.742 54.919 55.803 -0.237 0.000 0.806 14 Q CB 2.081 30.761 28.738 -0.098 0.000 1.332 14 Q HN 0.169 nan 8.270 nan 0.000 0.435 15 F N 1.810 121.719 119.950 -0.068 0.000 2.399 15 F HA 0.203 4.723 4.527 -0.011 0.000 0.328 15 F C 1.152 176.976 175.800 0.041 0.000 1.084 15 F CA -1.190 56.819 58.000 0.015 0.000 1.053 15 F CB 0.914 40.023 39.000 0.182 0.000 1.209 15 F HN 0.556 nan 8.300 nan 0.000 0.502 16 N N -0.434 118.426 118.700 0.266 0.000 2.295 16 N HA 0.082 4.810 4.740 -0.021 0.000 0.221 16 N C -0.791 174.808 175.510 0.149 0.000 1.129 16 N CA 0.023 53.163 53.050 0.150 0.000 0.836 16 N CB -0.028 38.513 38.487 0.090 0.000 1.040 16 N HN 0.369 nan 8.380 nan 0.000 0.494 17 T N -0.286 114.405 114.554 0.229 0.000 3.041 17 T HA 0.347 4.685 4.350 -0.021 0.000 0.321 17 T C -0.085 174.856 174.700 0.401 0.000 1.184 17 T CA -0.861 61.378 62.100 0.231 0.000 1.050 17 T CB 1.530 70.474 68.868 0.128 0.000 1.159 17 T HN 0.129 nan 8.240 nan 0.000 0.469 18 N N 0.569 119.465 118.700 0.326 0.000 2.210 18 N HA 0.352 5.079 4.740 -0.021 0.000 0.203 18 N C 0.007 175.711 175.510 0.323 0.000 1.175 18 N CA -0.218 53.004 53.050 0.286 0.000 0.894 18 N CB 1.509 40.086 38.487 0.149 0.000 1.041 18 N HN 0.661 nan 8.380 nan 0.000 0.506 19 A N 1.166 124.192 122.820 0.342 0.000 2.408 19 A HA 0.717 5.025 4.320 -0.021 0.000 0.295 19 A C -1.061 176.670 177.584 0.245 0.000 1.040 19 A CA -0.495 51.720 52.037 0.296 0.000 0.707 19 A CB 1.268 20.368 19.000 0.167 0.000 1.235 19 A HN 0.067 nan 8.150 nan 0.000 0.418 20 I N 1.820 122.539 120.570 0.248 0.000 2.466 20 I HA 0.388 4.546 4.170 -0.021 0.000 0.289 20 I C -0.329 175.813 176.117 0.042 0.000 1.026 20 I CA -0.315 61.041 61.300 0.095 0.000 1.078 20 I CB 2.541 40.545 38.000 0.007 0.000 1.249 20 I HN 0.558 nan 8.210 nan 0.000 0.429 21 T N 5.644 120.192 114.554 -0.010 0.000 2.770 21 T HA 0.409 4.746 4.350 -0.021 0.000 0.283 21 T C -0.291 174.298 174.700 -0.184 0.000 0.988 21 T CA -0.386 61.686 62.100 -0.047 0.000 0.957 21 T CB 1.590 70.461 68.868 0.005 0.000 0.930 21 T HN 0.156 nan 8.240 nan 0.000 0.443 22 V N 4.411 124.162 119.914 -0.270 0.000 2.328 22 V HA 0.221 4.329 4.120 -0.021 0.000 0.278 22 V C 0.409 176.409 176.094 -0.157 0.000 1.021 22 V CA -0.960 61.076 62.300 -0.440 0.000 0.838 22 V CB 1.273 32.751 31.823 -0.575 0.000 0.999 22 V HN 0.829 nan 8.190 nan 0.000 0.447 23 D N 4.143 124.506 120.400 -0.062 0.000 2.401 23 D HA -0.017 4.610 4.640 -0.021 0.000 0.254 23 D C 1.194 177.488 176.300 -0.009 0.000 1.192 23 D CA 0.097 54.092 54.000 -0.009 0.000 0.885 23 D CB 1.012 41.827 40.800 0.024 0.000 1.147 23 D HN 0.610 nan 8.370 nan 0.000 0.478 24 K N 1.931 122.329 120.400 -0.004 0.000 2.362 24 K HA -0.132 4.176 4.320 -0.021 0.000 0.202 24 K C 1.286 177.890 176.600 0.006 0.000 1.045 24 K CA 1.012 57.301 56.287 0.003 0.000 0.936 24 K CB 0.193 32.700 32.500 0.011 0.000 0.747 24 K HN 0.159 nan 8.250 nan 0.000 0.467 25 S N -0.088 115.616 115.700 0.007 0.000 2.527 25 S HA 0.044 4.501 4.470 -0.021 0.000 0.222 25 S C 0.300 174.901 174.600 0.003 0.000 0.985 25 S CA -0.065 58.138 58.200 0.005 0.000 0.921 25 S CB -0.020 63.183 63.200 0.005 0.000 0.772 25 S HN 0.327 nan 8.310 nan 0.000 0.529 26 c N 2.453 121.059 118.600 0.009 0.000 2.514 26 c HA 0.309 4.867 4.570 -0.021 0.000 0.392 26 c C 1.713 175.796 174.090 -0.010 0.000 1.294 26 c CA -0.652 55.680 56.329 0.006 0.000 1.957 26 c CB 0.560 43.103 42.510 0.055 0.000 2.541 26 c HN 0.440 nan 8.230 nan 0.000 0.569 27 K N 0.459 120.844 120.400 -0.025 0.000 2.116 27 K HA -0.002 4.306 4.320 -0.021 0.000 0.203 27 K C 0.763 177.334 176.600 -0.048 0.000 1.052 27 K CA 1.266 57.537 56.287 -0.027 0.000 0.952 27 K CB 0.129 32.613 32.500 -0.027 0.000 0.729 27 K HN 0.714 nan 8.250 nan 0.000 0.446 28 Q N -1.394 118.356 119.800 -0.083 0.000 2.484 28 Q HA 0.429 4.757 4.340 -0.021 0.000 0.285 28 Q C -1.633 174.248 176.000 -0.198 0.000 1.097 28 Q CA -0.922 54.785 55.803 -0.160 0.000 0.802 28 Q CB 2.260 30.905 28.738 -0.155 0.000 1.444 28 Q HN -0.035 nan 8.270 nan 0.000 0.429 29 F N 0.025 119.598 119.950 -0.630 0.000 2.569 29 F HA 0.511 5.025 4.527 -0.022 0.000 0.312 29 F C -1.134 174.258 175.800 -0.681 0.000 1.109 29 F CA -0.201 57.400 58.000 -0.665 0.000 0.919 29 F CB 2.195 40.720 39.000 -0.792 0.000 1.211 29 F HN 0.337 nan 8.300 nan 0.000 0.446 30 T N 4.956 118.881 114.554 -1.047 0.000 2.841 30 T HA 0.623 4.960 4.350 -0.021 0.000 0.283 30 T C -1.233 173.027 174.700 -0.733 0.000 1.000 30 T CA -0.595 61.096 62.100 -0.681 0.000 0.977 30 T CB 1.750 70.326 68.868 -0.488 0.000 0.979 30 T HN 0.336 nan 8.240 nan 0.000 0.446 31 V N 4.323 123.928 119.914 -0.515 0.000 2.409 31 V HA 0.421 4.529 4.120 -0.021 0.000 0.291 31 V C -0.347 175.486 176.094 -0.434 0.000 1.020 31 V CA -1.002 60.925 62.300 -0.621 0.000 0.848 31 V CB 1.541 32.697 31.823 -1.111 0.000 0.990 31 V HN 0.797 nan 8.190 nan 0.000 0.430 32 N N 4.714 123.195 118.700 -0.365 0.000 2.609 32 N HA 0.345 5.073 4.740 -0.021 0.000 0.234 32 N C -0.822 174.580 175.510 -0.179 0.000 1.001 32 N CA -0.418 52.496 53.050 -0.226 0.000 0.926 32 N CB 2.227 40.603 38.487 -0.186 0.000 1.130 32 N HN 0.508 nan 8.380 nan 0.000 0.510 33 L N 2.385 123.537 121.223 -0.118 0.000 2.292 33 L HA 0.411 4.739 4.340 -0.021 0.000 0.284 33 L C 0.240 177.145 176.870 0.057 0.000 1.065 33 L CA -0.010 54.819 54.840 -0.019 0.000 0.806 33 L CB 0.887 42.992 42.059 0.076 0.000 1.175 33 L HN 0.473 nan 8.230 nan 0.000 0.431 34 S N 3.002 118.754 115.700 0.087 0.000 2.632 34 S HA 0.520 4.978 4.470 -0.021 0.000 0.289 34 S C -0.917 173.801 174.600 0.196 0.000 1.115 34 S CA -0.734 57.541 58.200 0.124 0.000 0.889 34 S CB 1.459 64.703 63.200 0.073 0.000 1.116 34 S HN 0.759 nan 8.310 nan 0.000 0.486 35 H N 2.277 121.414 119.070 0.112 0.000 2.791 35 H HA 0.415 4.961 4.556 -0.017 0.000 0.272 35 H C -2.309 173.072 175.328 0.089 0.000 1.188 35 H CA -2.069 54.060 56.048 0.136 0.000 1.436 35 H CB 1.709 31.558 29.762 0.145 0.000 1.467 35 H HN 0.505 nan 8.280 nan 0.000 0.500 36 P HA 0.044 nan 4.420 nan 0.000 0.245 36 P C 0.922 178.344 177.300 0.202 0.000 1.212 36 P CA 0.177 63.379 63.100 0.170 0.000 0.774 36 P CB 0.479 32.232 31.700 0.089 0.000 0.999 37 G N 0.782 109.805 108.800 0.372 0.000 2.611 37 G HA2 0.006 3.953 3.960 -0.021 0.000 0.273 37 G HA3 0.006 3.953 3.960 -0.021 0.000 0.273 37 G C 0.528 175.531 174.900 0.172 0.000 1.305 37 G CA -0.296 44.978 45.100 0.290 0.000 1.010 37 G HN 0.100 nan 8.290 nan 0.000 0.509 38 N N -1.755 117.005 118.700 0.100 0.000 2.294 38 N HA 0.165 4.892 4.740 -0.021 0.000 0.186 38 N C 0.406 175.906 175.510 -0.017 0.000 1.107 38 N CA -0.273 52.793 53.050 0.026 0.000 0.884 38 N CB 0.319 38.821 38.487 0.025 0.000 1.030 38 N HN 0.221 nan 8.380 nan 0.000 0.482 39 L N 2.756 123.979 121.223 -0.001 0.000 2.397 39 L HA 0.306 4.633 4.340 -0.021 0.000 0.271 39 L C -1.916 174.871 176.870 -0.138 0.000 1.148 39 L CA -1.795 53.020 54.840 -0.042 0.000 0.825 39 L CB 0.343 42.397 42.059 -0.010 0.000 1.117 39 L HN -0.051 nan 8.230 nan 0.000 0.456 40 P HA 0.032 nan 4.420 nan 0.000 0.273 40 P C -0.314 176.922 177.300 -0.108 0.000 1.250 40 P CA -0.515 62.522 63.100 -0.104 0.000 0.793 40 P CB 0.522 32.199 31.700 -0.038 0.000 1.011 41 K N 0.900 121.257 120.400 -0.071 0.000 2.442 41 K HA -0.136 4.172 4.320 -0.021 0.000 0.198 41 K C 1.164 177.837 176.600 0.120 0.000 1.042 41 K CA 1.729 58.007 56.287 -0.015 0.000 0.958 41 K CB -0.837 31.696 32.500 0.054 0.000 0.766 41 K HN 0.458 nan 8.250 nan 0.000 0.474 42 N N 0.824 119.607 118.700 0.139 0.000 2.457 42 N HA -0.115 4.612 4.740 -0.021 0.000 0.180 42 N C 1.681 177.393 175.510 0.337 0.000 1.050 42 N CA 0.695 53.908 53.050 0.272 0.000 0.906 42 N CB 0.387 38.972 38.487 0.162 0.000 0.968 42 N HN 0.190 nan 8.380 nan 0.000 0.445 43 V N -3.830 116.155 119.914 0.118 0.000 3.359 43 V HA 0.383 4.490 4.120 -0.021 0.000 0.245 43 V C 0.859 176.808 176.094 -0.243 0.000 1.247 43 V CA 0.075 62.423 62.300 0.080 0.000 1.145 43 V CB 0.496 32.347 31.823 0.047 0.000 0.906 43 V HN 0.238 nan 8.190 nan 0.000 0.464 44 M N 2.405 121.760 119.600 -0.409 0.000 3.181 44 M HA 0.640 5.107 4.480 -0.021 0.000 0.422 44 M C 0.386 176.271 176.300 -0.691 0.000 1.481 44 M CA -0.517 54.469 55.300 -0.524 0.000 0.783 44 M CB 0.004 32.493 32.600 -0.185 0.000 1.437 44 M HN 0.383 nan 8.290 nan 0.000 0.505 45 G N 0.637 108.921 108.800 -0.859 0.000 2.491 45 G HA2 0.402 4.350 3.960 -0.021 0.000 0.242 45 G HA3 0.402 4.350 3.960 -0.021 0.000 0.242 45 G C -0.879 173.849 174.900 -0.288 0.000 1.266 45 G CA -0.026 44.874 45.100 -0.333 0.000 0.844 45 G HN 0.592 nan 8.290 nan 0.000 0.571 46 H N 0.744 119.967 119.070 0.255 0.000 2.679 46 H HA 0.370 4.912 4.556 -0.023 0.000 0.360 46 H C -0.274 175.259 175.328 0.342 0.000 1.105 46 H CA -0.852 55.364 56.048 0.280 0.000 1.196 46 H CB 2.274 32.156 29.762 0.200 0.000 1.636 46 H HN 0.704 nan 8.280 nan 0.000 0.531 47 N N 0.597 119.609 118.700 0.520 0.000 2.509 47 N HA 0.213 4.940 4.740 -0.021 0.000 0.280 47 N C -1.534 174.317 175.510 0.568 0.000 1.306 47 N CA -0.975 52.355 53.050 0.467 0.000 0.782 47 N CB 1.750 40.452 38.487 0.357 0.000 1.493 47 N HN 0.590 nan 8.380 nan 0.000 0.498 48 W N 1.324 122.786 121.300 0.270 0.000 2.362 48 W HA 0.669 5.317 4.660 -0.021 0.000 0.316 48 W C -1.773 174.778 176.519 0.053 0.000 1.024 48 W CA -0.548 56.904 57.345 0.180 0.000 1.270 48 W CB 0.968 30.445 29.460 0.028 0.000 1.273 48 W HN 0.351 nan 8.180 nan 0.000 0.424 49 V N 7.665 127.280 119.914 -0.499 0.000 2.495 49 V HA 0.482 4.589 4.120 -0.021 0.000 0.298 49 V C -0.783 174.583 176.094 -1.212 0.000 1.031 49 V CA -1.046 60.863 62.300 -0.653 0.000 0.871 49 V CB 1.364 32.850 31.823 -0.562 0.000 0.988 49 V HN 0.416 nan 8.190 nan 0.000 0.432 50 L N 4.653 125.389 121.223 -0.810 0.000 2.334 50 L HA 0.953 5.280 4.340 -0.021 0.000 0.276 50 L C -0.014 176.700 176.870 -0.260 0.000 1.014 50 L CA 0.547 54.988 54.840 -0.666 0.000 0.815 50 L CB 1.979 43.655 42.059 -0.638 0.000 1.268 50 L HN 0.977 nan 8.230 nan 0.000 0.428 51 S N 0.512 116.205 115.700 -0.013 0.000 2.611 51 S HA 0.556 5.013 4.470 -0.021 0.000 0.268 51 S C -0.589 174.177 174.600 0.276 0.000 1.156 51 S CA -0.308 57.993 58.200 0.170 0.000 0.817 51 S CB 0.702 64.061 63.200 0.266 0.000 1.122 51 S HN 0.918 nan 8.310 nan 0.000 0.466 52 T N -0.555 114.128 114.554 0.215 0.000 2.932 52 T HA 0.508 4.846 4.350 -0.021 0.000 0.312 52 T C 1.677 176.397 174.700 0.032 0.000 1.071 52 T CA -0.146 61.982 62.100 0.047 0.000 1.128 52 T CB 0.455 69.293 68.868 -0.051 0.000 0.984 52 T HN 1.581 nan 8.240 nan 0.000 0.549 53 A N 2.147 124.942 122.820 -0.041 0.000 2.084 53 A HA 0.099 4.407 4.320 -0.021 0.000 0.221 53 A C 2.503 180.056 177.584 -0.051 0.000 1.161 53 A CA 1.690 53.711 52.037 -0.027 0.000 0.653 53 A CB -1.237 17.731 19.000 -0.053 0.000 0.802 53 A HN 1.231 nan 8.150 nan 0.000 0.457 54 A N -0.990 121.796 122.820 -0.056 0.000 2.030 54 A HA 0.027 4.335 4.320 -0.021 0.000 0.215 54 A C 1.583 179.141 177.584 -0.044 0.000 1.164 54 A CA 1.278 53.283 52.037 -0.054 0.000 0.697 54 A CB -0.130 18.838 19.000 -0.053 0.000 0.827 54 A HN 0.356 nan 8.150 nan 0.000 0.457 55 D N -0.856 119.535 120.400 -0.016 0.000 2.349 55 D HA 0.005 4.633 4.640 -0.021 0.000 0.215 55 D C 1.668 177.951 176.300 -0.028 0.000 1.016 55 D CA 0.355 54.355 54.000 -0.001 0.000 0.870 55 D CB -0.073 40.754 40.800 0.045 0.000 0.917 55 D HN 0.531 nan 8.370 nan 0.000 0.524 56 M N 0.378 119.924 119.600 -0.090 0.000 2.163 56 M HA -0.293 4.174 4.480 -0.021 0.000 0.258 56 M C 1.943 178.005 176.300 -0.398 0.000 1.071 56 M CA 1.637 56.714 55.300 -0.372 0.000 1.093 56 M CB 0.031 32.323 32.600 -0.513 0.000 1.285 56 M HN -0.168 nan 8.290 nan 0.000 0.420 57 Q N -0.121 119.517 119.800 -0.269 0.000 2.082 57 Q HA -0.200 4.127 4.340 -0.021 0.000 0.211 57 Q C 2.078 177.995 176.000 -0.137 0.000 1.002 57 Q CA 2.320 58.003 55.803 -0.200 0.000 0.868 57 Q CB -1.113 27.544 28.738 -0.136 0.000 0.931 57 Q HN 0.815 nan 8.270 nan 0.000 0.414 58 G N -0.373 108.373 108.800 -0.090 0.000 2.422 58 G HA2 -0.121 3.826 3.960 -0.021 0.000 0.218 58 G HA3 -0.121 3.826 3.960 -0.021 0.000 0.218 58 G C 1.622 176.504 174.900 -0.029 0.000 1.140 58 G CA 0.837 45.908 45.100 -0.049 0.000 0.775 58 G HN 0.263 nan 8.290 nan 0.000 0.545 59 V N 0.471 120.372 119.914 -0.021 0.000 2.307 59 V HA -0.154 3.954 4.120 -0.021 0.000 0.245 59 V C 2.996 179.118 176.094 0.045 0.000 1.045 59 V CA 1.423 63.755 62.300 0.054 0.000 1.024 59 V CB -0.307 31.628 31.823 0.186 0.000 0.651 59 V HN 0.244 nan 8.190 nan 0.000 0.449 60 V N -0.055 119.823 119.914 -0.059 0.000 2.261 60 V HA -0.297 3.810 4.120 -0.021 0.000 0.246 60 V C 2.593 178.664 176.094 -0.038 0.000 1.047 60 V CA 2.750 65.015 62.300 -0.058 0.000 1.015 60 V CB -1.155 30.549 31.823 -0.198 0.000 0.642 60 V HN 0.612 nan 8.190 nan 0.000 0.446 61 T N -0.071 114.448 114.554 -0.059 0.000 2.635 61 T HA -0.230 4.107 4.350 -0.021 0.000 0.267 61 T C 1.622 176.310 174.700 -0.019 0.000 1.040 61 T CA 1.933 64.007 62.100 -0.044 0.000 1.156 61 T CB -0.452 68.388 68.868 -0.047 0.000 0.863 61 T HN 0.485 nan 8.240 nan 0.000 0.430 62 D N 0.553 120.949 120.400 -0.007 0.000 2.224 62 D HA 0.038 4.666 4.640 -0.021 0.000 0.205 62 D C 2.292 178.607 176.300 0.025 0.000 0.965 62 D CA 0.856 54.859 54.000 0.006 0.000 0.852 62 D CB -0.706 40.098 40.800 0.007 0.000 0.947 62 D HN 0.492 nan 8.370 nan 0.000 0.494 63 G N 1.538 110.364 108.800 0.043 0.000 2.402 63 G HA2 -0.237 3.711 3.960 -0.021 0.000 0.216 63 G HA3 -0.237 3.711 3.960 -0.021 0.000 0.216 63 G C 1.683 176.665 174.900 0.136 0.000 1.162 63 G CA 1.071 46.223 45.100 0.087 0.000 0.777 63 G HN 0.370 nan 8.290 nan 0.000 0.539 64 M N 0.381 120.019 119.600 0.064 0.000 2.213 64 M HA 0.297 4.765 4.480 -0.021 0.000 0.263 64 M C 2.375 178.730 176.300 0.092 0.000 1.062 64 M CA 1.924 57.245 55.300 0.034 0.000 1.105 64 M CB -0.130 32.413 32.600 -0.095 0.000 1.385 64 M HN 0.091 nan 8.290 nan 0.000 0.417 65 A N -0.200 122.647 122.820 0.044 0.000 2.167 65 A HA 0.102 4.410 4.320 -0.021 0.000 0.214 65 A C 2.070 179.663 177.584 0.015 0.000 1.151 65 A CA 1.168 53.218 52.037 0.022 0.000 0.735 65 A CB -0.572 18.429 19.000 0.003 0.000 0.802 65 A HN 0.614 nan 8.150 nan 0.000 0.467 66 S N -0.951 114.762 115.700 0.021 0.000 2.478 66 S HA 0.412 4.869 4.470 -0.021 0.000 0.222 66 S C 1.062 175.590 174.600 -0.120 0.000 1.008 66 S CA 0.666 58.844 58.200 -0.037 0.000 0.928 66 S CB -0.168 63.011 63.200 -0.036 0.000 0.781 66 S HN 1.639 nan 8.310 nan 0.000 0.518 67 G N 1.022 109.715 108.800 -0.178 0.000 2.730 67 G HA2 -0.140 3.808 3.960 -0.021 0.000 0.686 67 G HA3 -0.140 3.808 3.960 -0.021 0.000 0.686 67 G C 0.076 174.421 174.900 -0.925 0.000 1.343 67 G CA -0.269 44.589 45.100 -0.403 0.000 0.826 67 G HN 0.246 nan 8.290 nan 0.000 0.582 68 L N 0.541 121.206 121.223 -0.931 0.000 2.046 68 L HA 0.022 4.350 4.340 -0.021 0.000 0.208 68 L C 2.670 179.316 176.870 -0.372 0.000 1.077 68 L CA 3.061 57.438 54.840 -0.771 0.000 0.747 68 L CB -0.453 41.441 42.059 -0.274 0.000 0.896 68 L HN 0.812 nan 8.230 nan 0.000 0.432 69 D N -1.431 118.821 120.400 -0.248 0.000 2.392 69 D HA -0.177 4.450 4.640 -0.021 0.000 0.228 69 D C 1.065 177.286 176.300 -0.131 0.000 1.003 69 D CA 0.737 54.654 54.000 -0.139 0.000 0.917 69 D CB -0.237 40.506 40.800 -0.096 0.000 0.890 69 D HN 0.365 nan 8.370 nan 0.000 0.532 70 K N 0.176 120.458 120.400 -0.196 0.000 2.438 70 K HA 0.053 4.360 4.320 -0.021 0.000 0.205 70 K C -0.368 176.148 176.600 -0.141 0.000 1.033 70 K CA -0.318 55.884 56.287 -0.142 0.000 1.089 70 K CB 0.827 33.248 32.500 -0.132 0.000 0.857 70 K HN -0.165 nan 8.250 nan 0.000 0.522 71 D N 0.531 120.829 120.400 -0.170 0.000 2.837 71 D HA -0.210 4.418 4.640 -0.021 0.000 0.230 71 D C -0.865 175.453 176.300 0.030 0.000 1.152 71 D CA 0.717 54.684 54.000 -0.056 0.000 0.736 71 D CB -1.645 39.167 40.800 0.021 0.000 1.084 71 D HN 0.278 nan 8.370 nan 0.000 0.429 72 Y N -2.582 117.702 120.300 -0.027 0.000 3.305 72 Y HA -0.265 4.278 4.550 -0.012 0.000 0.212 72 Y C 0.338 176.223 175.900 -0.026 0.000 1.248 72 Y CA 0.596 58.666 58.100 -0.050 0.000 1.359 72 Y CB -1.445 36.970 38.460 -0.076 0.000 1.407 72 Y HN 0.339 nan 8.280 nan 0.000 0.572 73 L N 0.275 121.520 121.223 0.036 0.000 2.438 73 L HA 0.336 4.664 4.340 -0.021 0.000 0.270 73 L C 0.138 176.995 176.870 -0.021 0.000 0.972 73 L CA -1.074 53.767 54.840 0.001 0.000 0.831 73 L CB 2.104 44.108 42.059 -0.093 0.000 1.273 73 L HN 0.073 nan 8.230 nan 0.000 0.405 74 K N 4.231 124.630 120.400 -0.001 0.000 2.412 74 K HA 0.241 4.549 4.320 -0.021 0.000 0.281 74 K C -2.331 174.259 176.600 -0.016 0.000 1.027 74 K CA -1.140 55.143 56.287 -0.007 0.000 0.989 74 K CB 0.835 33.338 32.500 0.005 0.000 0.935 74 K HN 0.170 nan 8.250 nan 0.000 0.475 75 P HA -0.007 nan 4.420 nan 0.000 0.268 75 P C -1.109 176.193 177.300 0.002 0.000 1.204 75 P CA 0.368 63.461 63.100 -0.012 0.000 0.768 75 P CB 0.443 32.137 31.700 -0.011 0.000 0.842 76 D N -0.557 119.851 120.400 0.012 0.000 3.012 76 D HA -0.180 4.448 4.640 -0.021 0.000 0.222 76 D C -0.075 176.241 176.300 0.027 0.000 1.167 76 D CA 0.983 54.998 54.000 0.024 0.000 0.854 76 D CB -1.205 39.608 40.800 0.020 0.000 1.107 76 D HN 0.452 nan 8.370 nan 0.000 0.421 77 D N 0.553 120.968 120.400 0.024 0.000 2.348 77 D HA 0.104 4.731 4.640 -0.021 0.000 0.259 77 D C 1.195 177.522 176.300 0.044 0.000 1.296 77 D CA 0.336 54.354 54.000 0.030 0.000 0.931 77 D CB 0.609 41.425 40.800 0.027 0.000 1.067 77 D HN 0.121 nan 8.370 nan 0.000 0.503 78 S N 3.799 119.524 115.700 0.041 0.000 2.465 78 S HA -0.181 4.276 4.470 -0.021 0.000 0.241 78 S C 1.668 176.299 174.600 0.052 0.000 1.000 78 S CA 0.608 58.835 58.200 0.046 0.000 0.964 78 S CB -0.014 63.209 63.200 0.037 0.000 0.763 78 S HN 0.513 nan 8.310 nan 0.000 0.512 79 R N 0.820 121.354 120.500 0.055 0.000 2.236 79 R HA 0.144 4.472 4.340 -0.021 0.000 0.208 79 R C -0.092 176.255 176.300 0.078 0.000 1.036 79 R CA 0.251 56.391 56.100 0.067 0.000 1.001 79 R CB -0.245 30.096 30.300 0.068 0.000 0.896 79 R HN 0.258 nan 8.270 nan 0.000 0.464 80 V N 2.228 122.187 119.914 0.074 0.000 2.415 80 V HA -0.004 4.104 4.120 -0.021 0.000 0.267 80 V C 1.482 177.604 176.094 0.047 0.000 1.042 80 V CA 0.333 62.674 62.300 0.069 0.000 1.000 80 V CB 0.660 32.543 31.823 0.099 0.000 1.015 80 V HN 0.219 nan 8.190 nan 0.000 0.478 81 I N 3.609 124.167 120.570 -0.020 0.000 2.286 81 I HA 0.133 4.291 4.170 -0.021 0.000 0.245 81 I C 1.151 177.199 176.117 -0.114 0.000 1.104 81 I CA 1.386 62.637 61.300 -0.082 0.000 1.397 81 I CB 0.084 37.970 38.000 -0.190 0.000 1.072 81 I HN 0.725 nan 8.210 nan 0.000 0.417 82 A N -0.336 122.402 122.820 -0.136 0.000 2.612 82 A HA 0.702 5.009 4.320 -0.021 0.000 0.293 82 A C -1.485 176.146 177.584 0.078 0.000 1.075 82 A CA -0.444 51.550 52.037 -0.071 0.000 0.680 82 A CB 1.046 19.937 19.000 -0.181 0.000 1.279 82 A HN 0.469 nan 8.150 nan 0.000 0.411 83 H N -1.747 117.398 119.070 0.125 0.000 3.094 83 H HA 0.699 5.242 4.556 -0.021 0.000 0.346 83 H C -0.370 175.081 175.328 0.205 0.000 1.238 83 H CA -0.102 56.041 56.048 0.159 0.000 1.209 83 H CB 0.558 30.364 29.762 0.072 0.000 1.911 83 H HN 0.940 nan 8.280 nan 0.000 0.540 84 T N -0.590 114.197 114.554 0.388 0.000 2.849 84 T HA 0.461 4.799 4.350 -0.021 0.000 0.276 84 T C 0.160 175.082 174.700 0.370 0.000 0.971 84 T CA -0.996 61.277 62.100 0.288 0.000 0.949 84 T CB 1.086 70.116 68.868 0.270 0.000 1.093 84 T HN 0.865 nan 8.240 nan 0.000 0.545 85 K N -0.123 120.440 120.400 0.271 0.000 2.127 85 K HA 0.587 4.895 4.320 -0.021 0.000 0.240 85 K C -0.518 176.226 176.600 0.242 0.000 1.024 85 K CA -1.060 55.375 56.287 0.246 0.000 0.918 85 K CB 0.396 33.002 32.500 0.177 0.000 1.108 85 K HN 0.422 nan 8.250 nan 0.000 0.485 86 L N 2.073 123.427 121.223 0.218 0.000 2.367 86 L HA 0.311 4.639 4.340 -0.021 0.000 0.275 86 L C -0.411 176.585 176.870 0.210 0.000 1.129 86 L CA -0.022 54.969 54.840 0.251 0.000 0.839 86 L CB 0.325 42.543 42.059 0.266 0.000 1.133 86 L HN 0.679 nan 8.230 nan 0.000 0.453 87 I N 1.454 122.167 120.570 0.239 0.000 2.892 87 I HA 0.951 5.108 4.170 -0.021 0.000 0.306 87 I C 0.089 176.295 176.117 0.147 0.000 1.078 87 I CA -0.658 60.754 61.300 0.186 0.000 1.032 87 I CB 1.990 40.117 38.000 0.212 0.000 1.229 87 I HN 0.599 nan 8.210 nan 0.000 0.435 88 G N 1.300 110.079 108.800 -0.036 0.000 3.016 88 G HA2 0.434 4.382 3.960 -0.021 0.000 0.270 88 G HA3 0.434 4.382 3.960 -0.021 0.000 0.270 88 G C -0.800 173.693 174.900 -0.679 0.000 1.352 88 G CA -0.784 44.104 45.100 -0.354 0.000 1.060 88 G HN 0.806 nan 8.290 nan 0.000 0.538 89 S N -1.096 114.097 115.700 -0.845 0.000 2.593 89 S HA 0.347 4.805 4.470 -0.021 0.000 0.300 89 S C 1.725 176.221 174.600 -0.173 0.000 1.267 89 S CA 1.554 59.459 58.200 -0.492 0.000 1.065 89 S CB -0.249 62.811 63.200 -0.233 0.000 0.807 89 S HN 2.447 nan 8.310 nan 0.000 0.499 90 G N 3.432 112.210 108.800 -0.037 0.000 2.212 90 G HA2 -0.239 3.709 3.960 -0.021 0.000 0.266 90 G HA3 -0.239 3.709 3.960 -0.021 0.000 0.266 90 G C -0.027 174.887 174.900 0.023 0.000 0.978 90 G CA 0.626 45.731 45.100 0.008 0.000 0.632 90 G HN 0.760 nan 8.290 nan 0.000 0.537 91 E N 0.244 120.459 120.200 0.024 0.000 2.312 91 E HA 0.618 4.955 4.350 -0.021 0.000 0.259 91 E C 0.261 176.917 176.600 0.094 0.000 1.122 91 E CA -0.187 56.243 56.400 0.051 0.000 0.922 91 E CB 0.743 30.469 29.700 0.042 0.000 1.109 91 E HN 0.585 nan 8.360 nan 0.000 0.442 92 K N 0.182 120.629 120.400 0.077 0.000 2.556 92 K HA 0.675 4.982 4.320 -0.021 0.000 0.274 92 K C -1.718 174.919 176.600 0.063 0.000 0.966 92 K CA -0.934 55.398 56.287 0.074 0.000 0.865 92 K CB 2.074 34.599 32.500 0.042 0.000 1.444 92 K HN 0.330 nan 8.250 nan 0.000 0.433 93 D N -0.334 120.099 120.400 0.055 0.000 2.706 93 D HA 0.452 5.080 4.640 -0.021 0.000 0.225 93 D C -1.627 174.677 176.300 0.005 0.000 1.241 93 D CA -0.269 53.758 54.000 0.044 0.000 0.784 93 D CB 2.411 43.263 40.800 0.088 0.000 1.521 93 D HN 0.591 nan 8.370 nan 0.000 0.461 94 S N 0.440 116.129 115.700 -0.018 0.000 2.542 94 S HA 0.766 5.223 4.470 -0.021 0.000 0.293 94 S C -1.422 173.147 174.600 -0.051 0.000 1.089 94 S CA -0.766 57.392 58.200 -0.071 0.000 0.961 94 S CB 1.987 65.129 63.200 -0.097 0.000 1.062 94 S HN 0.419 nan 8.310 nan 0.000 0.483 95 V N 2.293 122.161 119.914 -0.076 0.000 2.638 95 V HA 0.718 4.826 4.120 -0.021 0.000 0.306 95 V C -1.072 175.012 176.094 -0.016 0.000 1.052 95 V CA -0.038 62.256 62.300 -0.009 0.000 0.885 95 V CB 2.032 33.904 31.823 0.082 0.000 0.999 95 V HN 0.943 nan 8.190 nan 0.000 0.424 96 T N 7.944 122.497 114.554 -0.003 0.000 2.807 96 T HA 0.745 5.082 4.350 -0.021 0.000 0.279 96 T C -0.882 173.857 174.700 0.066 0.000 0.993 96 T CA -0.123 61.934 62.100 -0.070 0.000 0.970 96 T CB 0.999 69.794 68.868 -0.121 0.000 0.950 96 T HN 0.702 nan 8.240 nan 0.000 0.441 97 F N -0.493 119.458 119.950 0.003 0.000 2.599 97 F HA 0.700 5.215 4.527 -0.021 0.000 0.311 97 F C -0.655 175.162 175.800 0.030 0.000 1.076 97 F CA -1.467 56.546 58.000 0.021 0.000 0.937 97 F CB 0.824 39.852 39.000 0.047 0.000 1.282 97 F HN 0.195 nan 8.300 nan 0.000 0.460 98 D N 1.865 122.375 120.400 0.183 0.000 2.417 98 D HA 0.122 4.749 4.640 -0.021 0.000 0.250 98 D C 1.230 177.620 176.300 0.151 0.000 1.166 98 D CA 0.081 54.136 54.000 0.092 0.000 0.881 98 D CB 2.027 42.880 40.800 0.089 0.000 1.164 98 D HN 0.505 nan 8.370 nan 0.000 0.467 99 V N 2.494 122.430 119.914 0.036 0.000 2.720 99 V HA -0.218 3.890 4.120 -0.021 0.000 0.256 99 V C 2.159 178.298 176.094 0.076 0.000 1.082 99 V CA 1.946 64.279 62.300 0.054 0.000 1.101 99 V CB -0.482 31.337 31.823 -0.007 0.000 0.693 99 V HN 0.598 nan 8.190 nan 0.000 0.479 100 S N -0.511 115.229 115.700 0.067 0.000 2.555 100 S HA -0.092 4.365 4.470 -0.021 0.000 0.230 100 S C 1.599 176.244 174.600 0.075 0.000 0.978 100 S CA 0.635 58.872 58.200 0.061 0.000 0.934 100 S CB -0.361 62.867 63.200 0.047 0.000 0.766 100 S HN 0.634 nan 8.310 nan 0.000 0.533 101 K N 0.472 120.931 120.400 0.098 0.000 2.487 101 K HA 0.299 4.607 4.320 -0.021 0.000 0.192 101 K C -0.052 176.584 176.600 0.061 0.000 1.027 101 K CA 0.187 56.525 56.287 0.086 0.000 1.054 101 K CB -0.040 32.518 32.500 0.097 0.000 0.824 101 K HN 0.418 nan 8.250 nan 0.000 0.510 102 L N 1.390 122.644 121.223 0.051 0.000 2.333 102 L HA 0.401 4.728 4.340 -0.021 0.000 0.269 102 L C -0.475 176.478 176.870 0.139 0.000 1.010 102 L CA -1.055 53.800 54.840 0.026 0.000 0.818 102 L CB 1.712 43.674 42.059 -0.162 0.000 1.306 102 L HN -0.050 nan 8.230 nan 0.000 0.430 103 K N 0.320 120.881 120.400 0.269 0.000 2.426 103 K HA 0.522 4.830 4.320 -0.021 0.000 0.251 103 K C -0.985 175.730 176.600 0.192 0.000 0.941 103 K CA -0.909 55.486 56.287 0.180 0.000 0.808 103 K CB 2.313 34.893 32.500 0.134 0.000 1.265 103 K HN 0.407 nan 8.250 nan 0.000 0.432 104 E N 0.243 120.513 120.200 0.116 0.000 2.415 104 E HA 0.102 4.440 4.350 -0.021 0.000 0.262 104 E C 0.728 177.366 176.600 0.064 0.000 1.038 104 E CA 1.530 57.986 56.400 0.092 0.000 0.921 104 E CB 0.599 30.334 29.700 0.059 0.000 0.950 104 E HN 0.910 nan 8.360 nan 0.000 0.438 105 G N 2.706 111.535 108.800 0.049 0.000 2.640 105 G HA2 -0.367 3.581 3.960 -0.021 0.000 0.226 105 G HA3 -0.367 3.581 3.960 -0.021 0.000 0.226 105 G C 0.349 175.230 174.900 -0.031 0.000 1.222 105 G CA 0.355 45.462 45.100 0.012 0.000 0.729 105 G HN 0.616 nan 8.290 nan 0.000 0.516 106 E N 1.559 121.719 120.200 -0.067 0.000 2.414 106 E HA 0.377 4.714 4.350 -0.021 0.000 0.263 106 E C 0.272 176.654 176.600 -0.363 0.000 1.000 106 E CA -0.078 56.185 56.400 -0.229 0.000 0.914 106 E CB 0.253 29.772 29.700 -0.302 0.000 0.948 106 E HN 0.494 nan 8.360 nan 0.000 0.444 107 Q N 2.737 122.328 119.800 -0.348 0.000 2.243 107 Q HA 0.244 4.571 4.340 -0.021 0.000 0.252 107 Q C -1.505 174.244 176.000 -0.418 0.000 0.909 107 Q CA -0.469 55.186 55.803 -0.247 0.000 0.922 107 Q CB 0.773 29.446 28.738 -0.109 0.000 1.215 107 Q HN 0.467 nan 8.270 nan 0.000 0.427 108 Y N 1.354 121.680 120.300 0.044 0.000 2.549 108 Y HA 0.539 5.075 4.550 -0.023 0.000 0.339 108 Y C -0.070 175.877 175.900 0.078 0.000 1.053 108 Y CA -1.008 57.123 58.100 0.053 0.000 1.105 108 Y CB 1.616 40.104 38.460 0.047 0.000 1.258 108 Y HN 0.412 nan 8.280 nan 0.000 0.478 109 M N 3.287 123.043 119.600 0.260 0.000 2.393 109 M HA 0.361 4.828 4.480 -0.021 0.000 0.299 109 M C -1.317 175.093 176.300 0.183 0.000 1.103 109 M CA -0.862 54.558 55.300 0.201 0.000 0.910 109 M CB 1.558 34.269 32.600 0.185 0.000 1.659 109 M HN 0.634 nan 8.290 nan 0.000 0.445 110 F N 2.143 122.056 119.950 -0.061 0.000 2.480 110 F HA 0.961 5.483 4.527 -0.008 0.000 0.329 110 F C -1.075 174.600 175.800 -0.208 0.000 1.091 110 F CA -1.085 56.555 58.000 -0.600 0.000 0.972 110 F CB 1.065 39.515 39.000 -0.916 0.000 1.150 110 F HN 0.516 nan 8.300 nan 0.000 0.467 111 F N 0.805 120.686 119.950 -0.115 0.000 2.773 111 F HA 0.593 5.106 4.527 -0.024 0.000 0.314 111 F C -1.500 174.442 175.800 0.236 0.000 1.160 111 F CA -1.937 56.131 58.000 0.113 0.000 0.920 111 F CB 0.480 39.470 39.000 -0.015 0.000 1.323 111 F HN 0.826 nan 8.300 nan 0.000 0.457 112 C N 1.513 121.099 119.300 0.477 0.000 2.341 112 C HA 0.625 5.073 4.460 -0.021 0.000 0.338 112 C C 1.388 176.612 174.990 0.390 0.000 1.257 112 C CA 0.600 59.856 59.018 0.397 0.000 1.883 112 C CB 0.555 28.477 27.740 0.303 0.000 2.334 112 C HN 1.028 nan 8.230 nan 0.000 0.524 113 T N 2.094 116.847 114.554 0.331 0.000 3.086 113 T HA 0.160 4.498 4.350 -0.021 0.000 0.250 113 T C 0.228 174.946 174.700 0.030 0.000 1.074 113 T CA -0.179 62.061 62.100 0.234 0.000 0.988 113 T CB -0.350 68.668 68.868 0.250 0.000 0.988 113 T HN 0.620 nan 8.240 nan 0.000 0.530 114 F N 3.733 123.572 119.950 -0.185 0.000 2.578 114 F HA 0.337 4.847 4.527 -0.029 0.000 0.376 114 F C -2.314 173.076 175.800 -0.683 0.000 1.085 114 F CA -2.539 55.066 58.000 -0.659 0.000 1.260 114 F CB 0.347 38.868 39.000 -0.797 0.000 1.095 114 F HN -0.052 nan 8.300 nan 0.000 0.573 115 P HA 0.007 nan 4.420 nan 0.000 0.255 115 P C 0.497 177.716 177.300 -0.136 0.000 1.151 115 P CA 2.094 64.867 63.100 -0.544 0.000 0.767 115 P CB -0.070 31.210 31.700 -0.700 0.000 0.736 116 G N 2.417 111.195 108.800 -0.036 0.000 2.267 116 G HA2 -0.361 3.586 3.960 -0.021 0.000 0.257 116 G HA3 -0.361 3.586 3.960 -0.021 0.000 0.257 116 G C 1.131 176.149 174.900 0.198 0.000 0.998 116 G CA 0.451 45.600 45.100 0.081 0.000 0.620 116 G HN 0.648 nan 8.290 nan 0.000 0.529 117 H N 0.989 120.104 119.070 0.074 0.000 2.353 117 H HA -0.063 4.482 4.556 -0.018 0.000 0.300 117 H C 2.996 178.322 175.328 -0.004 0.000 1.090 117 H CA 1.625 57.703 56.048 0.051 0.000 1.327 117 H CB -0.023 29.808 29.762 0.115 0.000 1.383 117 H HN 0.665 nan 8.280 nan 0.000 0.508 118 S N 1.082 116.872 115.700 0.150 0.000 2.462 118 S HA -0.181 4.277 4.470 -0.021 0.000 0.243 118 S C 2.236 176.837 174.600 0.002 0.000 1.003 118 S CA 0.743 58.986 58.200 0.072 0.000 0.970 118 S CB -0.265 62.941 63.200 0.010 0.000 0.762 118 S HN 0.458 nan 8.310 nan 0.000 0.510 119 A N 0.916 123.737 122.820 0.002 0.000 1.898 119 A HA 0.228 4.536 4.320 -0.021 0.000 0.216 119 A C 2.159 179.725 177.584 -0.029 0.000 1.181 119 A CA 1.370 53.395 52.037 -0.021 0.000 0.620 119 A CB -0.490 18.503 19.000 -0.012 0.000 0.819 119 A HN 0.522 nan 8.150 nan 0.000 0.442 120 L N -1.334 119.867 121.223 -0.037 0.000 2.262 120 L HA 0.255 4.583 4.340 -0.021 0.000 0.197 120 L C 1.250 178.075 176.870 -0.076 0.000 1.073 120 L CA 0.688 55.491 54.840 -0.061 0.000 0.800 120 L CB -0.257 41.747 42.059 -0.093 0.000 0.987 120 L HN 0.263 nan 8.230 nan 0.000 0.470 121 M N 2.784 122.302 119.600 -0.135 0.000 3.442 121 M HA 0.131 4.599 4.480 -0.021 0.000 0.232 121 M C -0.402 175.917 176.300 0.031 0.000 1.508 121 M CA 0.274 55.422 55.300 -0.253 0.000 1.647 121 M CB -0.698 31.526 32.600 -0.625 0.000 1.126 121 M HN 0.057 nan 8.290 nan 0.000 0.557 122 K N 0.657 121.109 120.400 0.087 0.000 2.466 122 K HA 0.947 5.255 4.320 -0.021 0.000 0.277 122 K C -0.857 175.531 176.600 -0.353 0.000 1.039 122 K CA -0.624 55.648 56.287 -0.025 0.000 0.904 122 K CB 1.851 34.335 32.500 -0.027 0.000 1.506 122 K HN 0.378 nan 8.250 nan 0.000 0.441 123 G N -0.654 107.664 108.800 -0.803 0.000 2.488 123 G HA2 0.361 4.308 3.960 -0.021 0.000 0.301 123 G HA3 0.361 4.308 3.960 -0.021 0.000 0.301 123 G C -1.708 172.880 174.900 -0.519 0.000 1.339 123 G CA -0.274 44.296 45.100 -0.884 0.000 0.803 123 G HN 0.642 nan 8.290 nan 0.000 0.482 124 T N -0.551 113.992 114.554 -0.018 0.000 2.895 124 T HA 0.711 5.048 4.350 -0.021 0.000 0.283 124 T C -0.988 173.969 174.700 0.429 0.000 1.014 124 T CA -0.421 61.792 62.100 0.188 0.000 1.037 124 T CB 0.987 69.934 68.868 0.131 0.000 1.006 124 T HN 0.920 nan 8.240 nan 0.000 0.468 125 L N 4.116 125.553 121.223 0.356 0.000 2.476 125 L HA 0.695 5.023 4.340 -0.021 0.000 0.269 125 L C -0.892 176.149 176.870 0.286 0.000 0.965 125 L CA -0.263 54.764 54.840 0.311 0.000 0.845 125 L CB 2.080 44.334 42.059 0.325 0.000 1.259 125 L HN 0.789 nan 8.230 nan 0.000 0.403 126 T N 2.823 117.485 114.554 0.181 0.000 2.893 126 T HA 0.506 4.844 4.350 -0.021 0.000 0.291 126 T C -0.908 173.851 174.700 0.098 0.000 1.028 126 T CA -0.631 61.583 62.100 0.189 0.000 0.995 126 T CB 2.064 71.006 68.868 0.123 0.000 1.051 126 T HN 0.445 nan 8.240 nan 0.000 0.470 127 L N 2.336 123.639 121.223 0.133 0.000 2.261 127 L HA 0.722 5.049 4.340 -0.021 0.000 0.289 127 L C -0.206 176.692 176.870 0.047 0.000 1.059 127 L CA 0.000 54.874 54.840 0.057 0.000 0.816 127 L CB 0.141 42.254 42.059 0.091 0.000 1.191 127 L HN 0.545 nan 8.230 nan 0.000 0.431 128 K N 0.000 120.409 120.400 0.015 0.000 2.780 128 K HA 0.000 4.307 4.320 -0.021 0.000 0.191 128 K CA 0.000 56.298 56.287 0.019 0.000 0.838 128 K CB 0.000 32.511 32.500 0.018 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543