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 3in0_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTPPGHSAL QKGTLTLK 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 0.000 177.571 177.584 -0.022 0.000 1.274 1 A CA 0.000 52.014 52.037 -0.039 0.000 0.836 1 A CB 0.000 18.971 19.000 -0.048 0.000 0.831 2 E N 0.261 120.442 120.200 -0.031 0.000 2.037 2 E HA 0.341 4.342 4.350 -0.583 0.000 0.253 2 E C -0.312 176.272 176.600 -0.026 0.000 1.265 2 E CA 0.748 57.136 56.400 -0.021 0.000 0.972 2 E CB -0.828 28.853 29.700 -0.031 0.000 1.054 2 E HN 1.085 nan 8.360 nan 0.000 0.432 3 c N 3.032 121.653 118.600 0.035 0.000 4.550 3 c HA -0.163 4.058 4.570 -0.583 0.000 0.282 3 c C -0.007 174.039 174.090 -0.072 0.000 1.290 3 c CA 0.740 57.123 56.329 0.091 0.000 1.964 3 c CB -2.863 39.651 42.510 0.007 0.000 1.284 3 c HN 0.864 nan 8.230 nan 0.000 0.758 4 S N -2.063 113.538 115.700 -0.165 0.000 2.622 4 S HA 0.682 4.802 4.470 -0.583 0.000 0.275 4 S C -1.224 173.143 174.600 -0.388 0.000 1.112 4 S CA -0.004 57.790 58.200 -0.678 0.000 0.837 4 S CB 1.569 64.450 63.200 -0.531 0.000 1.082 4 S HN 1.597 nan 8.310 nan 0.000 0.456 5 V N 1.057 120.667 119.914 -0.507 0.000 2.914 5 V HA 0.686 4.456 4.120 -0.583 0.000 0.314 5 V C -1.754 174.144 176.094 -0.327 0.000 1.084 5 V CA -0.662 61.472 62.300 -0.277 0.000 0.963 5 V CB 2.069 33.797 31.823 -0.157 0.000 1.025 5 V HN 1.030 nan 8.190 nan 0.000 0.432 6 D N 5.495 125.759 120.400 -0.226 0.000 2.317 6 D HA 0.438 4.729 4.640 -0.583 0.000 0.234 6 D C -0.377 175.806 176.300 -0.195 0.000 1.112 6 D CA 0.374 54.252 54.000 -0.203 0.000 0.840 6 D CB 1.948 42.669 40.800 -0.131 0.000 1.078 6 D HN 0.595 nan 8.370 nan 0.000 0.486 7 I N 0.927 121.352 120.570 -0.242 0.000 2.569 7 I HA 0.204 4.025 4.170 -0.583 0.000 0.296 7 I C -0.915 175.130 176.117 -0.120 0.000 1.028 7 I CA -0.717 60.449 61.300 -0.223 0.000 1.082 7 I CB 1.857 39.606 38.000 -0.419 0.000 1.264 7 I HN 0.027 nan 8.210 nan 0.000 0.429 8 Q N 4.905 124.690 119.800 -0.025 0.000 2.314 8 Q HA 0.470 4.460 4.340 -0.583 0.000 0.259 8 Q C -0.404 175.688 176.000 0.154 0.000 0.951 8 Q CA -0.659 55.177 55.803 0.056 0.000 0.909 8 Q CB 1.930 30.700 28.738 0.053 0.000 1.236 8 Q HN 0.835 nan 8.270 nan 0.000 0.444 9 G N 2.915 111.795 108.800 0.133 0.000 2.468 9 G HA2 0.276 3.887 3.960 -0.583 0.000 0.320 9 G HA3 0.276 3.887 3.960 -0.583 0.000 0.320 9 G C -0.387 174.389 174.900 -0.206 0.000 1.137 9 G CA -0.493 44.594 45.100 -0.023 0.000 0.984 9 G HN 0.664 nan 8.290 nan 0.000 0.462 10 N N 0.772 119.392 118.700 -0.134 0.000 2.643 10 N HA 0.255 4.645 4.740 -0.583 0.000 0.305 10 N C 0.291 175.874 175.510 0.121 0.000 1.283 10 N CA -0.943 52.097 53.050 -0.017 0.000 0.946 10 N CB 0.802 39.314 38.487 0.043 0.000 1.149 10 N HN 0.062 nan 8.380 nan 0.000 0.600 11 D N -1.517 118.987 120.400 0.174 0.000 2.392 11 D HA -0.035 4.256 4.640 -0.583 0.000 0.228 11 D C 0.131 176.484 176.300 0.087 0.000 1.003 11 D CA 0.986 55.088 54.000 0.170 0.000 0.917 11 D CB -0.051 40.833 40.800 0.141 0.000 0.890 11 D HN 0.437 nan 8.370 nan 0.000 0.532 12 Q N -0.720 119.111 119.800 0.051 0.000 2.175 12 Q HA 0.325 4.316 4.340 -0.583 0.000 0.225 12 Q C 0.109 176.080 176.000 -0.047 0.000 0.837 12 Q CA -0.309 55.495 55.803 0.003 0.000 1.032 12 Q CB 0.075 28.815 28.738 0.002 0.000 1.137 12 Q HN 0.087 nan 8.270 nan 0.000 0.483 13 M N 0.833 120.404 119.600 -0.047 0.000 2.297 13 M HA -0.293 3.837 4.480 -0.583 0.000 0.200 13 M C -1.169 174.976 176.300 -0.258 0.000 0.414 13 M CA 0.909 56.110 55.300 -0.165 0.000 0.449 13 M CB -0.668 31.779 32.600 -0.255 0.000 1.436 13 M HN 0.253 nan 8.290 nan 0.000 0.912 14 Q N -0.358 119.274 119.800 -0.280 0.000 2.451 14 Q HA 0.671 4.662 4.340 -0.583 0.000 0.281 14 Q C -1.085 174.811 176.000 -0.173 0.000 1.099 14 Q CA -0.773 54.905 55.803 -0.208 0.000 0.806 14 Q CB 2.176 30.880 28.738 -0.058 0.000 1.419 14 Q HN 0.190 nan 8.270 nan 0.000 0.427 15 F N 2.022 121.940 119.950 -0.053 0.000 2.469 15 F HA 0.227 4.311 4.527 -0.738 0.000 0.332 15 F C 0.863 176.698 175.800 0.058 0.000 1.103 15 F CA -1.685 56.336 58.000 0.035 0.000 0.979 15 F CB 1.203 40.324 39.000 0.201 0.000 1.137 15 F HN 0.496 nan 8.300 nan 0.000 0.463 16 N N 0.205 119.045 118.700 0.233 0.000 2.375 16 N HA 0.037 4.427 4.740 -0.583 0.000 0.220 16 N C -0.208 175.384 175.510 0.137 0.000 1.170 16 N CA 0.119 53.252 53.050 0.138 0.000 0.833 16 N CB 0.383 38.916 38.487 0.077 0.000 1.069 16 N HN 0.464 nan 8.380 nan 0.000 0.479 17 T N 0.341 115.028 114.554 0.221 0.000 3.291 17 T HA 0.192 4.193 4.350 -0.583 0.000 0.344 17 T C -1.007 173.962 174.700 0.449 0.000 1.293 17 T CA -0.742 61.499 62.100 0.235 0.000 1.108 17 T CB 0.501 69.446 68.868 0.128 0.000 1.231 17 T HN 0.271 nan 8.240 nan 0.000 0.474 18 N N 2.511 121.431 118.700 0.367 0.000 2.214 18 N HA 0.431 4.822 4.740 -0.583 0.000 0.214 18 N C -0.282 175.464 175.510 0.393 0.000 1.132 18 N CA -0.235 53.037 53.050 0.370 0.000 0.856 18 N CB 0.954 39.536 38.487 0.158 0.000 1.020 18 N HN 0.673 nan 8.380 nan 0.000 0.509 19 A N 0.651 123.735 122.820 0.441 0.000 2.599 19 A HA 0.548 4.519 4.320 -0.583 0.000 0.281 19 A C -1.143 176.611 177.584 0.284 0.000 1.137 19 A CA -0.603 51.643 52.037 0.348 0.000 0.767 19 A CB 0.287 19.405 19.000 0.195 0.000 1.266 19 A HN 0.202 nan 8.150 nan 0.000 0.420 20 I N 1.736 122.507 120.570 0.336 0.000 2.336 20 I HA 0.351 4.171 4.170 -0.583 0.000 0.292 20 I C 0.364 176.557 176.117 0.127 0.000 0.991 20 I CA -0.052 61.345 61.300 0.161 0.000 1.227 20 I CB 2.091 40.136 38.000 0.075 0.000 1.366 20 I HN 0.519 nan 8.210 nan 0.000 0.466 21 T N 6.045 120.636 114.554 0.062 0.000 2.795 21 T HA 0.495 4.496 4.350 -0.583 0.000 0.282 21 T C -0.534 174.050 174.700 -0.193 0.000 0.980 21 T CA -0.343 61.746 62.100 -0.018 0.000 1.012 21 T CB 1.079 69.955 68.868 0.014 0.000 0.936 21 T HN 0.189 nan 8.240 nan 0.000 0.457 22 V N 4.660 124.391 119.914 -0.305 0.000 2.380 22 V HA 0.256 4.026 4.120 -0.583 0.000 0.286 22 V C -0.073 175.858 176.094 -0.271 0.000 1.015 22 V CA -1.132 60.822 62.300 -0.576 0.000 0.834 22 V CB 1.546 32.908 31.823 -0.767 0.000 1.009 22 V HN 0.865 nan 8.190 nan 0.000 0.428 23 D N 4.663 124.960 120.400 -0.172 0.000 2.493 23 D HA 0.021 4.311 4.640 -0.583 0.000 0.240 23 D C 1.281 177.530 176.300 -0.084 0.000 1.142 23 D CA 0.222 54.171 54.000 -0.084 0.000 0.872 23 D CB 1.041 41.818 40.800 -0.038 0.000 1.173 23 D HN 0.305 nan 8.370 nan 0.000 0.467 24 K N 1.817 122.185 120.400 -0.053 0.000 2.074 24 K HA -0.106 3.864 4.320 -0.583 0.000 0.209 24 K C 1.204 177.786 176.600 -0.030 0.000 1.048 24 K CA 0.935 57.200 56.287 -0.037 0.000 0.926 24 K CB -0.368 32.122 32.500 -0.016 0.000 0.713 24 K HN 0.408 nan 8.250 nan 0.000 0.444 25 S N 0.534 116.219 115.700 -0.024 0.000 2.954 25 S HA -0.009 4.111 4.470 -0.583 0.000 0.234 25 S C 0.282 174.871 174.600 -0.017 0.000 0.978 25 S CA -0.113 58.077 58.200 -0.016 0.000 1.045 25 S CB -0.571 62.621 63.200 -0.012 0.000 0.807 25 S HN 0.175 nan 8.310 nan 0.000 0.508 26 c N 1.531 120.116 118.600 -0.024 0.000 2.281 26 c HA 0.365 4.585 4.570 -0.583 0.000 0.325 26 c C 1.634 175.710 174.090 -0.023 0.000 1.282 26 c CA -0.885 55.433 56.329 -0.018 0.000 1.640 26 c CB 1.013 43.521 42.510 -0.004 0.000 2.288 26 c HN 0.486 nan 8.230 nan 0.000 0.507 27 K N 0.951 121.338 120.400 -0.023 0.000 2.155 27 K HA 0.006 3.976 4.320 -0.583 0.000 0.203 27 K C 0.870 177.452 176.600 -0.031 0.000 1.052 27 K CA 1.427 57.701 56.287 -0.020 0.000 0.948 27 K CB 0.162 32.651 32.500 -0.018 0.000 0.728 27 K HN 0.688 nan 8.250 nan 0.000 0.448 28 Q N -1.211 118.555 119.800 -0.057 0.000 2.451 28 Q HA 0.297 4.287 4.340 -0.583 0.000 0.281 28 Q C -1.429 174.483 176.000 -0.148 0.000 1.099 28 Q CA -0.845 54.887 55.803 -0.119 0.000 0.806 28 Q CB 1.916 30.582 28.738 -0.120 0.000 1.419 28 Q HN -0.040 nan 8.270 nan 0.000 0.427 29 F N 0.521 120.085 119.950 -0.644 0.000 2.539 29 F HA 0.419 4.586 4.527 -0.600 0.000 0.318 29 F C -0.844 174.494 175.800 -0.770 0.000 1.135 29 F CA -0.326 57.236 58.000 -0.731 0.000 0.915 29 F CB 1.944 40.422 39.000 -0.871 0.000 1.176 29 F HN 0.282 nan 8.300 nan 0.000 0.440 30 T N 5.368 119.313 114.554 -1.014 0.000 2.824 30 T HA 0.642 4.642 4.350 -0.583 0.000 0.280 30 T C -1.019 173.080 174.700 -1.003 0.000 0.995 30 T CA -0.540 61.085 62.100 -0.792 0.000 1.009 30 T CB 1.558 70.128 68.868 -0.497 0.000 0.955 30 T HN 0.322 nan 8.240 nan 0.000 0.452 31 V N 4.581 124.037 119.914 -0.763 0.000 2.444 31 V HA 0.401 4.171 4.120 -0.583 0.000 0.294 31 V C -0.340 175.433 176.094 -0.535 0.000 1.022 31 V CA -1.050 60.767 62.300 -0.803 0.000 0.850 31 V CB 1.639 32.713 31.823 -1.249 0.000 0.992 31 V HN 0.839 nan 8.190 nan 0.000 0.426 32 N N 4.917 123.357 118.700 -0.435 0.000 2.546 32 N HA 0.346 4.737 4.740 -0.583 0.000 0.238 32 N C -0.871 174.499 175.510 -0.234 0.000 0.984 32 N CA -0.578 52.307 53.050 -0.275 0.000 0.935 32 N CB 2.460 40.817 38.487 -0.217 0.000 1.122 32 N HN 0.411 nan 8.380 nan 0.000 0.510 33 L N 2.299 123.421 121.223 -0.168 0.000 2.371 33 L HA 0.351 4.341 4.340 -0.583 0.000 0.272 33 L C 0.247 177.123 176.870 0.010 0.000 1.124 33 L CA 0.061 54.854 54.840 -0.077 0.000 0.816 33 L CB 1.094 43.166 42.059 0.023 0.000 1.129 33 L HN 0.543 nan 8.230 nan 0.000 0.448 34 S N 3.688 119.417 115.700 0.049 0.000 2.549 34 S HA 0.490 4.611 4.470 -0.583 0.000 0.280 34 S C -1.196 173.514 174.600 0.182 0.000 1.109 34 S CA -0.699 57.560 58.200 0.098 0.000 0.905 34 S CB 1.238 64.466 63.200 0.046 0.000 1.081 34 S HN 0.781 nan 8.310 nan 0.000 0.477 35 H N 3.495 122.635 119.070 0.116 0.000 2.866 35 H HA 0.555 4.763 4.556 -0.579 0.000 0.287 35 H C -2.922 172.472 175.328 0.110 0.000 1.106 35 H CA -1.786 54.355 56.048 0.156 0.000 1.396 35 H CB 1.576 31.442 29.762 0.173 0.000 1.469 35 H HN 0.531 nan 8.280 nan 0.000 0.500 36 P HA 0.452 nan 4.420 nan 0.000 0.278 36 P C 0.126 177.603 177.300 0.295 0.000 1.258 36 P CA 0.268 63.506 63.100 0.230 0.000 0.811 36 P CB 1.707 33.489 31.700 0.136 0.000 1.063 37 G N 1.440 110.345 108.800 0.175 0.000 2.541 37 G HA2 -0.123 3.487 3.960 -0.583 0.000 0.686 37 G HA3 -0.123 3.487 3.960 -0.583 0.000 0.686 37 G C -0.728 174.224 174.900 0.088 0.000 1.286 37 G CA -0.493 44.698 45.100 0.151 0.000 0.894 37 G HN 0.612 nan 8.290 nan 0.000 0.575 38 N N -0.562 118.174 118.700 0.059 0.000 2.416 38 N HA 0.428 4.818 4.740 -0.583 0.000 0.267 38 N C 0.035 175.544 175.510 -0.002 0.000 1.294 38 N CA -0.396 52.663 53.050 0.014 0.000 0.891 38 N CB 0.979 39.476 38.487 0.017 0.000 1.238 38 N HN 0.464 nan 8.380 nan 0.000 0.508 39 L N 0.988 122.212 121.223 0.002 0.000 2.325 39 L HA 0.571 4.562 4.340 -0.583 0.000 0.279 39 L C -2.245 174.580 176.870 -0.076 0.000 1.054 39 L CA -2.075 52.763 54.840 -0.002 0.000 0.804 39 L CB 1.496 43.592 42.059 0.061 0.000 1.200 39 L HN -0.067 nan 8.230 nan 0.000 0.436 40 P HA 0.091 nan 4.420 nan 0.000 0.276 40 P C 0.056 177.333 177.300 -0.038 0.000 1.244 40 P CA -0.661 62.405 63.100 -0.057 0.000 0.801 40 P CB 0.749 32.435 31.700 -0.023 0.000 1.006 41 K N 2.570 122.946 120.400 -0.039 0.000 2.160 41 K HA -0.233 3.737 4.320 -0.583 0.000 0.206 41 K C 1.222 177.848 176.600 0.042 0.000 1.047 41 K CA 1.714 58.005 56.287 0.007 0.000 0.930 41 K CB -0.365 32.145 32.500 0.016 0.000 0.720 41 K HN 0.500 nan 8.250 nan 0.000 0.450 42 N N 0.244 118.964 118.700 0.033 0.000 2.398 42 N HA -0.075 4.315 4.740 -0.583 0.000 0.188 42 N C 1.163 176.710 175.510 0.061 0.000 1.122 42 N CA 0.437 53.518 53.050 0.052 0.000 0.866 42 N CB 0.595 39.099 38.487 0.028 0.000 0.970 42 N HN 0.059 nan 8.380 nan 0.000 0.462 43 V N 0.067 120.011 119.914 0.050 0.000 3.371 43 V HA 0.302 4.072 4.120 -0.583 0.000 0.246 43 V C 0.177 176.312 176.094 0.069 0.000 1.303 43 V CA 0.435 62.767 62.300 0.054 0.000 1.156 43 V CB 0.344 32.189 31.823 0.036 0.000 0.929 43 V HN 0.300 nan 8.190 nan 0.000 0.459 44 M N 0.669 120.306 119.600 0.062 0.000 4.816 44 M HA 0.538 4.668 4.480 -0.583 0.000 0.560 44 M C -0.234 176.062 176.300 -0.006 0.000 2.256 44 M CA -0.189 55.148 55.300 0.062 0.000 0.410 44 M CB 0.436 33.086 32.600 0.083 0.000 1.476 44 M HN 0.098 nan 8.290 nan 0.000 0.613 45 G N 0.927 109.720 108.800 -0.012 0.000 2.400 45 G HA2 0.620 4.231 3.960 -0.583 0.000 0.301 45 G HA3 0.620 4.231 3.960 -0.583 0.000 0.301 45 G C -0.920 173.906 174.900 -0.124 0.000 1.154 45 G CA -0.198 44.898 45.100 -0.006 0.000 0.852 45 G HN 0.628 nan 8.290 nan 0.000 0.511 46 H N 0.239 119.488 119.070 0.298 0.000 2.834 46 H HA 0.460 4.661 4.556 -0.591 0.000 0.369 46 H C -0.249 175.242 175.328 0.272 0.000 1.174 46 H CA -0.712 55.487 56.048 0.253 0.000 1.165 46 H CB 2.503 32.415 29.762 0.249 0.000 1.820 46 H HN 0.685 nan 8.280 nan 0.000 0.558 47 N N -0.468 118.492 118.700 0.433 0.000 2.831 47 N HA 0.226 4.616 4.740 -0.583 0.000 0.276 47 N C -1.723 174.092 175.510 0.508 0.000 1.416 47 N CA -0.983 52.299 53.050 0.386 0.000 0.799 47 N CB 1.699 40.343 38.487 0.261 0.000 1.554 47 N HN 0.677 nan 8.380 nan 0.000 0.541 48 W N 0.873 122.293 121.300 0.200 0.000 2.463 48 W HA 0.671 5.381 4.660 0.083 0.000 0.316 48 W C -1.950 174.586 176.519 0.027 0.000 1.004 48 W CA -0.524 56.899 57.345 0.130 0.000 1.309 48 W CB 0.977 30.429 29.460 -0.013 0.000 1.288 48 W HN 0.373 nan 8.180 nan 0.000 0.423 49 V N 7.376 126.930 119.914 -0.601 0.000 2.555 49 V HA 0.532 4.302 4.120 -0.583 0.000 0.302 49 V C -0.782 174.562 176.094 -1.250 0.000 1.038 49 V CA -1.055 60.775 62.300 -0.783 0.000 0.887 49 V CB 1.437 32.804 31.823 -0.761 0.000 0.991 49 V HN 0.425 nan 8.190 nan 0.000 0.434 50 L N 4.859 125.558 121.223 -0.873 0.000 2.362 50 L HA 0.945 4.936 4.340 -0.583 0.000 0.275 50 L C -0.053 176.683 176.870 -0.224 0.000 0.998 50 L CA 0.523 54.987 54.840 -0.626 0.000 0.820 50 L CB 1.933 43.602 42.059 -0.650 0.000 1.270 50 L HN 0.938 nan 8.230 nan 0.000 0.415 51 S N 0.842 116.570 115.700 0.048 0.000 2.727 51 S HA 0.673 4.794 4.470 -0.583 0.000 0.278 51 S C -0.368 174.438 174.600 0.344 0.000 1.186 51 S CA -0.248 58.072 58.200 0.201 0.000 0.836 51 S CB 0.837 64.182 63.200 0.241 0.000 1.186 51 S HN 0.882 nan 8.310 nan 0.000 0.499 52 T N -1.238 113.478 114.554 0.270 0.000 2.813 52 T HA 0.597 4.597 4.350 -0.583 0.000 0.297 52 T C 1.520 176.239 174.700 0.032 0.000 1.036 52 T CA -0.211 61.933 62.100 0.073 0.000 1.044 52 T CB 0.482 69.322 68.868 -0.048 0.000 0.993 52 T HN 1.306 nan 8.240 nan 0.000 0.535 53 A N 1.096 123.886 122.820 -0.051 0.000 2.015 53 A HA 0.254 4.224 4.320 -0.583 0.000 0.219 53 A C 2.560 180.101 177.584 -0.073 0.000 1.163 53 A CA 1.369 53.371 52.037 -0.059 0.000 0.646 53 A CB -1.349 17.607 19.000 -0.073 0.000 0.806 53 A HN 1.171 nan 8.150 nan 0.000 0.448 54 A N -0.028 122.754 122.820 -0.064 0.000 1.930 54 A HA -0.106 3.865 4.320 -0.583 0.000 0.217 54 A C 1.556 179.111 177.584 -0.048 0.000 1.175 54 A CA 1.654 53.657 52.037 -0.057 0.000 0.627 54 A CB -0.321 18.651 19.000 -0.047 0.000 0.815 54 A HN 0.413 nan 8.150 nan 0.000 0.443 55 D N -0.952 119.435 120.400 -0.021 0.000 2.349 55 D HA -0.007 4.283 4.640 -0.583 0.000 0.215 55 D C 1.692 177.975 176.300 -0.028 0.000 1.016 55 D CA 0.684 54.682 54.000 -0.002 0.000 0.870 55 D CB -0.179 40.649 40.800 0.047 0.000 0.917 55 D HN 0.595 nan 8.370 nan 0.000 0.524 56 M N 0.324 119.864 119.600 -0.101 0.000 2.082 56 M HA -0.288 3.842 4.480 -0.583 0.000 0.258 56 M C 1.932 177.971 176.300 -0.435 0.000 1.069 56 M CA 1.609 56.689 55.300 -0.366 0.000 1.102 56 M CB 0.180 32.459 32.600 -0.536 0.000 1.336 56 M HN -0.217 nan 8.290 nan 0.000 0.404 57 Q N 0.232 119.866 119.800 -0.275 0.000 2.123 57 Q HA 0.028 4.018 4.340 -0.583 0.000 0.199 57 Q C 2.010 177.935 176.000 -0.125 0.000 0.966 57 Q CA 1.929 57.604 55.803 -0.214 0.000 0.845 57 Q CB -0.978 27.668 28.738 -0.153 0.000 0.907 57 Q HN 0.712 nan 8.270 nan 0.000 0.439 58 G N -0.584 108.168 108.800 -0.080 0.000 2.421 58 G HA2 -0.206 3.404 3.960 -0.583 0.000 0.216 58 G HA3 -0.206 3.404 3.960 -0.583 0.000 0.216 58 G C 1.445 176.342 174.900 -0.006 0.000 1.171 58 G CA 1.095 46.175 45.100 -0.033 0.000 0.775 58 G HN 0.313 nan 8.290 nan 0.000 0.543 59 V N 0.400 120.325 119.914 0.019 0.000 2.407 59 V HA -0.149 3.621 4.120 -0.583 0.000 0.248 59 V C 2.971 179.134 176.094 0.115 0.000 1.055 59 V CA 1.384 63.745 62.300 0.102 0.000 1.049 59 V CB -0.233 31.740 31.823 0.250 0.000 0.662 59 V HN 0.248 nan 8.190 nan 0.000 0.455 60 V N -0.203 119.724 119.914 0.022 0.000 2.323 60 V HA -0.209 3.562 4.120 -0.583 0.000 0.244 60 V C 2.557 178.653 176.094 0.003 0.000 1.041 60 V CA 2.522 64.829 62.300 0.011 0.000 1.025 60 V CB -0.816 30.915 31.823 -0.153 0.000 0.656 60 V HN 0.590 nan 8.190 nan 0.000 0.451 61 T N -0.565 113.975 114.554 -0.023 0.000 2.867 61 T HA -0.159 3.841 4.350 -0.583 0.000 0.268 61 T C 1.594 176.302 174.700 0.013 0.000 1.057 61 T CA 1.507 63.600 62.100 -0.012 0.000 1.136 61 T CB -0.274 68.579 68.868 -0.025 0.000 0.874 61 T HN 0.412 nan 8.240 nan 0.000 0.466 62 D N 0.751 121.164 120.400 0.021 0.000 2.162 62 D HA 0.061 4.351 4.640 -0.583 0.000 0.203 62 D C 2.389 178.720 176.300 0.051 0.000 0.967 62 D CA 0.814 54.832 54.000 0.030 0.000 0.840 62 D CB -0.619 40.196 40.800 0.024 0.000 0.972 62 D HN 0.449 nan 8.370 nan 0.000 0.482 63 G N 0.606 109.448 108.800 0.070 0.000 2.432 63 G HA2 -0.244 3.366 3.960 -0.583 0.000 0.219 63 G HA3 -0.244 3.366 3.960 -0.583 0.000 0.219 63 G C 1.600 176.611 174.900 0.185 0.000 1.135 63 G CA 0.354 45.519 45.100 0.109 0.000 0.767 63 G HN 0.188 nan 8.290 nan 0.000 0.550 64 M N 0.566 120.243 119.600 0.129 0.000 2.117 64 M HA -0.010 4.120 4.480 -0.583 0.000 0.262 64 M C 2.812 179.213 176.300 0.168 0.000 1.065 64 M CA 1.619 57.000 55.300 0.133 0.000 1.114 64 M CB -0.037 32.583 32.600 0.033 0.000 1.361 64 M HN 0.324 nan 8.290 nan 0.000 0.408 65 A N -1.061 121.817 122.820 0.097 0.000 1.897 65 A HA -0.100 3.871 4.320 -0.583 0.000 0.215 65 A C 2.096 179.706 177.584 0.045 0.000 1.181 65 A CA 1.870 53.944 52.037 0.061 0.000 0.620 65 A CB -0.776 18.244 19.000 0.034 0.000 0.821 65 A HN 0.513 nan 8.150 nan 0.000 0.443 66 S N -0.994 114.728 115.700 0.036 0.000 2.383 66 S HA 0.304 4.424 4.470 -0.583 0.000 0.229 66 S C 1.223 175.778 174.600 -0.075 0.000 1.030 66 S CA 1.089 59.281 58.200 -0.014 0.000 1.002 66 S CB -0.598 62.591 63.200 -0.018 0.000 0.829 66 S HN 1.773 nan 8.310 nan 0.000 0.467 67 G N 0.116 108.837 108.800 -0.132 0.000 2.525 67 G HA2 -0.086 3.524 3.960 -0.583 0.000 0.685 67 G HA3 -0.086 3.524 3.960 -0.583 0.000 0.685 67 G C 0.015 174.441 174.900 -0.789 0.000 1.290 67 G CA -0.254 44.641 45.100 -0.342 0.000 0.915 67 G HN 0.289 nan 8.290 nan 0.000 0.548 68 L N 0.258 121.016 121.223 -0.775 0.000 2.141 68 L HA 0.119 4.109 4.340 -0.583 0.000 0.209 68 L C 2.446 179.114 176.870 -0.338 0.000 1.094 68 L CA 3.035 57.472 54.840 -0.672 0.000 0.763 68 L CB -0.437 41.430 42.059 -0.321 0.000 0.908 68 L HN 0.743 nan 8.230 nan 0.000 0.437 69 D N -1.466 118.796 120.400 -0.229 0.000 2.349 69 D HA -0.122 4.168 4.640 -0.583 0.000 0.224 69 D C 1.097 177.329 176.300 -0.113 0.000 1.029 69 D CA 0.679 54.600 54.000 -0.131 0.000 0.879 69 D CB -0.275 40.471 40.800 -0.089 0.000 0.906 69 D HN 0.402 nan 8.370 nan 0.000 0.528 70 K N 0.024 120.331 120.400 -0.154 0.000 2.438 70 K HA 0.095 4.066 4.320 -0.583 0.000 0.205 70 K C -0.395 176.142 176.600 -0.105 0.000 1.033 70 K CA -0.262 55.961 56.287 -0.107 0.000 1.089 70 K CB 0.700 33.145 32.500 -0.092 0.000 0.857 70 K HN -0.244 nan 8.250 nan 0.000 0.522 71 D N 0.064 120.381 120.400 -0.138 0.000 3.059 71 D HA -0.225 4.065 4.640 -0.583 0.000 0.220 71 D C -0.835 175.490 176.300 0.042 0.000 1.169 71 D CA 1.043 55.011 54.000 -0.052 0.000 0.902 71 D CB -1.187 39.625 40.800 0.019 0.000 1.116 71 D HN 0.384 nan 8.370 nan 0.000 0.417 72 Y N -3.063 117.218 120.300 -0.032 0.000 4.134 72 Y HA -0.265 3.931 4.550 -0.591 0.000 0.234 72 Y C 0.180 176.060 175.900 -0.034 0.000 1.200 72 Y CA 0.620 58.700 58.100 -0.034 0.000 1.958 72 Y CB -1.637 36.795 38.460 -0.047 0.000 1.605 72 Y HN 0.262 nan 8.280 nan 0.000 0.690 73 L N -0.262 120.988 121.223 0.045 0.000 2.388 73 L HA 0.449 4.440 4.340 -0.583 0.000 0.264 73 L C 0.234 177.083 176.870 -0.035 0.000 0.998 73 L CA -1.192 53.637 54.840 -0.019 0.000 0.817 73 L CB 1.976 43.946 42.059 -0.150 0.000 1.338 73 L HN -0.095 nan 8.230 nan 0.000 0.414 74 K N 2.586 122.973 120.400 -0.021 0.000 2.298 74 K HA 0.305 4.276 4.320 -0.583 0.000 0.280 74 K C -2.392 174.191 176.600 -0.029 0.000 1.032 74 K CA -1.449 54.829 56.287 -0.015 0.000 0.958 74 K CB 1.157 33.659 32.500 0.003 0.000 0.978 74 K HN 0.182 nan 8.250 nan 0.000 0.472 75 P HA -0.067 nan 4.420 nan 0.000 0.262 75 P C -1.050 176.252 177.300 0.003 0.000 1.182 75 P CA 0.478 63.572 63.100 -0.011 0.000 0.761 75 P CB 0.266 31.963 31.700 -0.005 0.000 0.795 76 D N -0.077 120.333 120.400 0.016 0.000 2.733 76 D HA -0.226 4.064 4.640 -0.583 0.000 0.232 76 D C -0.014 176.303 176.300 0.028 0.000 1.161 76 D CA 0.827 54.847 54.000 0.034 0.000 0.653 76 D CB -1.214 39.605 40.800 0.032 0.000 1.052 76 D HN 0.451 nan 8.370 nan 0.000 0.424 77 D N 1.052 121.462 120.400 0.016 0.000 2.356 77 D HA 0.017 4.307 4.640 -0.583 0.000 0.272 77 D C 1.308 177.631 176.300 0.039 0.000 1.337 77 D CA 0.440 54.452 54.000 0.021 0.000 0.970 77 D CB 0.574 41.382 40.800 0.012 0.000 1.092 77 D HN 0.198 nan 8.370 nan 0.000 0.516 78 S N 3.623 119.346 115.700 0.039 0.000 2.595 78 S HA -0.099 4.022 4.470 -0.583 0.000 0.235 78 S C 1.554 176.183 174.600 0.049 0.000 0.974 78 S CA 0.319 58.546 58.200 0.044 0.000 0.942 78 S CB 0.005 63.228 63.200 0.037 0.000 0.766 78 S HN 0.477 nan 8.310 nan 0.000 0.536 79 R N 0.236 120.767 120.500 0.051 0.000 2.236 79 R HA 0.219 4.209 4.340 -0.583 0.000 0.208 79 R C -0.237 176.105 176.300 0.070 0.000 1.036 79 R CA 0.243 56.381 56.100 0.063 0.000 1.001 79 R CB 0.033 30.373 30.300 0.066 0.000 0.896 79 R HN 0.288 nan 8.270 nan 0.000 0.464 80 V N 2.147 122.096 119.914 0.059 0.000 2.368 80 V HA 0.073 3.843 4.120 -0.583 0.000 0.266 80 V C 1.323 177.436 176.094 0.033 0.000 1.045 80 V CA 0.036 62.363 62.300 0.046 0.000 0.899 80 V CB 1.158 33.021 31.823 0.066 0.000 1.006 80 V HN 0.230 nan 8.190 nan 0.000 0.470 81 I N 3.785 124.333 120.570 -0.037 0.000 2.546 81 I HA 0.153 3.973 4.170 -0.583 0.000 0.255 81 I C 1.014 177.060 176.117 -0.120 0.000 1.163 81 I CA 1.055 62.298 61.300 -0.094 0.000 1.457 81 I CB -0.031 37.847 38.000 -0.203 0.000 1.092 81 I HN 0.716 nan 8.210 nan 0.000 0.434 82 A N 0.347 123.103 122.820 -0.105 0.000 2.550 82 A HA 0.606 4.576 4.320 -0.583 0.000 0.295 82 A C -1.425 176.202 177.584 0.072 0.000 1.001 82 A CA -0.643 51.365 52.037 -0.048 0.000 0.660 82 A CB 0.674 19.615 19.000 -0.098 0.000 1.308 82 A HN 0.474 nan 8.150 nan 0.000 0.426 83 H N -1.457 117.683 119.070 0.116 0.000 3.112 83 H HA 0.729 4.914 4.556 -0.619 0.000 0.347 83 H C -0.193 175.256 175.328 0.201 0.000 1.188 83 H CA -0.161 55.978 56.048 0.151 0.000 1.240 83 H CB 0.620 30.398 29.762 0.028 0.000 1.920 83 H HN 1.113 nan 8.280 nan 0.000 0.535 84 T N -0.107 114.659 114.554 0.354 0.000 2.788 84 T HA 0.422 4.423 4.350 -0.583 0.000 0.287 84 T C 0.187 175.079 174.700 0.319 0.000 1.007 84 T CA -0.888 61.361 62.100 0.249 0.000 1.005 84 T CB 0.928 69.938 68.868 0.237 0.000 1.012 84 T HN 0.635 nan 8.240 nan 0.000 0.530 85 K N -0.078 120.457 120.400 0.225 0.000 2.109 85 K HA 0.558 4.528 4.320 -0.583 0.000 0.243 85 K C -0.417 176.295 176.600 0.187 0.000 1.006 85 K CA -0.893 55.519 56.287 0.207 0.000 0.917 85 K CB 0.559 33.146 32.500 0.145 0.000 1.081 85 K HN 0.503 nan 8.250 nan 0.000 0.468 86 L N 3.252 124.569 121.223 0.157 0.000 2.360 86 L HA 0.310 4.300 4.340 -0.583 0.000 0.276 86 L C -0.664 176.294 176.870 0.147 0.000 1.121 86 L CA 0.288 55.227 54.840 0.166 0.000 0.845 86 L CB 0.008 42.152 42.059 0.142 0.000 1.143 86 L HN 0.504 nan 8.230 nan 0.000 0.452 87 I N 2.338 123.024 120.570 0.192 0.000 2.509 87 I HA 0.803 4.624 4.170 -0.583 0.000 0.293 87 I C 0.264 176.495 176.117 0.190 0.000 1.020 87 I CA -0.651 60.753 61.300 0.173 0.000 1.088 87 I CB 1.731 39.851 38.000 0.200 0.000 1.267 87 I HN 0.630 nan 8.210 nan 0.000 0.430 88 G N 2.773 111.587 108.800 0.022 0.000 2.537 88 G HA2 0.367 3.977 3.960 -0.583 0.000 0.297 88 G HA3 0.367 3.977 3.960 -0.583 0.000 0.297 88 G C -0.229 174.323 174.900 -0.581 0.000 1.310 88 G CA -0.525 44.450 45.100 -0.209 0.000 1.027 88 G HN 0.906 nan 8.290 nan 0.000 0.505 89 S N -1.242 113.922 115.700 -0.894 0.000 2.552 89 S HA 0.379 4.500 4.470 -0.583 0.000 0.289 89 S C 1.619 176.092 174.600 -0.212 0.000 1.304 89 S CA 1.074 58.854 58.200 -0.700 0.000 1.063 89 S CB 0.208 63.213 63.200 -0.324 0.000 0.848 89 S HN 2.481 nan 8.310 nan 0.000 0.499 90 G N 2.834 111.607 108.800 -0.045 0.000 2.234 90 G HA2 -0.244 3.366 3.960 -0.583 0.000 0.260 90 G HA3 -0.244 3.366 3.960 -0.583 0.000 0.260 90 G C 0.034 174.947 174.900 0.023 0.000 0.987 90 G CA 0.513 45.620 45.100 0.011 0.000 0.625 90 G HN 0.804 nan 8.290 nan 0.000 0.532 91 E N 0.269 120.480 120.200 0.019 0.000 2.351 91 E HA 0.581 4.581 4.350 -0.583 0.000 0.255 91 E C 0.327 176.977 176.600 0.083 0.000 1.188 91 E CA 0.083 56.508 56.400 0.041 0.000 0.940 91 E CB 0.715 30.436 29.700 0.035 0.000 1.094 91 E HN 0.535 nan 8.360 nan 0.000 0.474 92 K N 0.561 120.999 120.400 0.064 0.000 2.551 92 K HA 0.491 4.461 4.320 -0.583 0.000 0.269 92 K C -2.040 174.587 176.600 0.045 0.000 0.949 92 K CA -0.768 55.554 56.287 0.058 0.000 0.849 92 K CB 2.123 34.638 32.500 0.026 0.000 1.411 92 K HN 0.340 nan 8.250 nan 0.000 0.432 93 D N 0.725 121.148 120.400 0.037 0.000 2.937 93 D HA 0.366 4.656 4.640 -0.583 0.000 0.215 93 D C -1.703 174.586 176.300 -0.019 0.000 1.274 93 D CA -0.279 53.735 54.000 0.023 0.000 0.869 93 D CB 2.171 43.009 40.800 0.063 0.000 1.675 93 D HN 0.622 nan 8.370 nan 0.000 0.538 94 S N 1.249 116.917 115.700 -0.053 0.000 2.568 94 S HA 0.801 4.922 4.470 -0.583 0.000 0.302 94 S C -0.919 173.622 174.600 -0.098 0.000 1.082 94 S CA -0.865 57.265 58.200 -0.117 0.000 1.009 94 S CB 2.004 65.117 63.200 -0.144 0.000 1.069 94 S HN 0.472 nan 8.310 nan 0.000 0.500 95 V N 1.420 121.249 119.914 -0.142 0.000 2.876 95 V HA 0.798 4.569 4.120 -0.583 0.000 0.312 95 V C -1.136 174.885 176.094 -0.122 0.000 1.085 95 V CA -0.150 62.106 62.300 -0.073 0.000 0.945 95 V CB 2.373 34.220 31.823 0.040 0.000 1.017 95 V HN 1.036 nan 8.190 nan 0.000 0.428 96 T N 6.607 121.134 114.554 -0.046 0.000 2.886 96 T HA 0.790 4.790 4.350 -0.583 0.000 0.292 96 T C -1.067 173.672 174.700 0.065 0.000 1.012 96 T CA -0.154 61.874 62.100 -0.120 0.000 0.982 96 T CB 1.198 69.983 68.868 -0.138 0.000 1.018 96 T HN 0.741 nan 8.240 nan 0.000 0.451 97 F N -1.046 118.897 119.950 -0.011 0.000 2.685 97 F HA 0.686 4.869 4.527 -0.573 0.000 0.315 97 F C -0.942 174.877 175.800 0.033 0.000 1.126 97 F CA -1.542 56.470 58.000 0.021 0.000 0.950 97 F CB 0.527 39.561 39.000 0.056 0.000 1.360 97 F HN 0.185 nan 8.300 nan 0.000 0.469 98 D N 1.385 121.922 120.400 0.230 0.000 2.401 98 D HA 0.185 4.475 4.640 -0.583 0.000 0.254 98 D C 1.183 177.593 176.300 0.183 0.000 1.192 98 D CA 0.101 54.179 54.000 0.130 0.000 0.885 98 D CB 1.868 42.730 40.800 0.104 0.000 1.147 98 D HN 0.475 nan 8.370 nan 0.000 0.478 99 V N 2.447 122.404 119.914 0.072 0.000 3.078 99 V HA -0.187 3.584 4.120 -0.583 0.000 0.265 99 V C 2.288 178.425 176.094 0.071 0.000 1.122 99 V CA 1.766 64.112 62.300 0.076 0.000 1.141 99 V CB -0.422 31.393 31.823 -0.012 0.000 0.735 99 V HN 0.611 nan 8.190 nan 0.000 0.498 100 S N 0.152 115.890 115.700 0.063 0.000 2.522 100 S HA -0.098 4.022 4.470 -0.583 0.000 0.227 100 S C 1.736 176.370 174.600 0.057 0.000 0.986 100 S CA 0.419 58.649 58.200 0.051 0.000 0.929 100 S CB -0.228 62.998 63.200 0.042 0.000 0.769 100 S HN 0.594 nan 8.310 nan 0.000 0.529 101 K N 1.258 121.699 120.400 0.068 0.000 2.439 101 K HA 0.140 4.111 4.320 -0.583 0.000 0.197 101 K C 0.275 176.861 176.600 -0.022 0.000 1.041 101 K CA 0.282 56.591 56.287 0.037 0.000 0.970 101 K CB -0.467 32.057 32.500 0.040 0.000 0.773 101 K HN 0.505 nan 8.250 nan 0.000 0.479 102 L N 2.502 123.698 121.223 -0.045 0.000 2.302 102 L HA 0.225 4.216 4.340 -0.583 0.000 0.285 102 L C 0.476 177.438 176.870 0.154 0.000 1.090 102 L CA -0.475 54.300 54.840 -0.108 0.000 0.866 102 L CB 0.332 42.285 42.059 -0.177 0.000 1.244 102 L HN -0.154 nan 8.230 nan 0.000 0.435 103 K N 2.712 123.276 120.400 0.274 0.000 2.368 103 K HA 0.105 4.075 4.320 -0.583 0.000 0.282 103 K C -0.004 176.710 176.600 0.190 0.000 1.035 103 K CA -0.239 56.165 56.287 0.196 0.000 0.973 103 K CB 0.967 33.564 32.500 0.162 0.000 0.957 103 K HN 0.464 nan 8.250 nan 0.000 0.474 104 E N 0.377 120.645 120.200 0.114 0.000 2.442 104 E HA 0.037 4.037 4.350 -0.583 0.000 0.262 104 E C 0.687 177.320 176.600 0.055 0.000 1.004 104 E CA 1.679 58.130 56.400 0.084 0.000 0.928 104 E CB 0.250 29.983 29.700 0.055 0.000 0.937 104 E HN 0.775 nan 8.360 nan 0.000 0.446 105 G N 2.707 111.529 108.800 0.035 0.000 2.143 105 G HA2 -0.309 3.301 3.960 -0.583 0.000 0.249 105 G HA3 -0.309 3.301 3.960 -0.583 0.000 0.249 105 G C 0.073 174.946 174.900 -0.044 0.000 0.981 105 G CA 0.384 45.484 45.100 0.000 0.000 0.665 105 G HN 0.516 nan 8.290 nan 0.000 0.528 106 E N -0.094 120.057 120.200 -0.081 0.000 2.235 106 E HA 0.642 4.643 4.350 -0.583 0.000 0.265 106 E C 0.183 176.539 176.600 -0.406 0.000 0.940 106 E CA -0.676 55.557 56.400 -0.279 0.000 0.819 106 E CB 0.756 30.207 29.700 -0.415 0.000 1.206 106 E HN 0.313 nan 8.360 nan 0.000 0.409 107 Q N 2.275 121.802 119.800 -0.455 0.000 2.331 107 Q HA 0.279 4.270 4.340 -0.583 0.000 0.257 107 Q C -1.171 174.561 176.000 -0.447 0.000 0.957 107 Q CA -0.417 55.196 55.803 -0.317 0.000 0.923 107 Q CB 0.986 29.625 28.738 -0.165 0.000 1.212 107 Q HN 0.450 nan 8.270 nan 0.000 0.443 108 Y N 1.592 121.925 120.300 0.055 0.000 2.409 108 Y HA 0.473 4.669 4.550 -0.589 0.000 0.339 108 Y C 0.047 176.004 175.900 0.096 0.000 1.033 108 Y CA -0.836 57.307 58.100 0.072 0.000 1.094 108 Y CB 1.490 40.000 38.460 0.083 0.000 1.210 108 Y HN 0.430 nan 8.280 nan 0.000 0.456 109 M N 4.867 124.633 119.600 0.277 0.000 2.326 109 M HA 0.341 4.471 4.480 -0.583 0.000 0.306 109 M C -1.083 175.360 176.300 0.240 0.000 1.054 109 M CA -0.893 54.528 55.300 0.202 0.000 0.922 109 M CB 1.367 34.046 32.600 0.132 0.000 1.632 109 M HN 0.612 nan 8.290 nan 0.000 0.436 110 F N 2.237 122.241 119.950 0.091 0.000 2.432 110 F HA 0.966 5.058 4.527 -0.725 0.000 0.329 110 F C -0.900 174.939 175.800 0.066 0.000 1.076 110 F CA -1.053 56.785 58.000 -0.270 0.000 1.018 110 F CB 0.949 39.711 39.000 -0.397 0.000 1.201 110 F HN 0.502 nan 8.300 nan 0.000 0.489 111 F N -0.115 119.817 119.950 -0.031 0.000 2.744 111 F HA 0.499 4.849 4.527 -0.294 0.000 0.311 111 F C -1.559 174.341 175.800 0.167 0.000 1.144 111 F CA -1.977 56.066 58.000 0.070 0.000 0.938 111 F CB 0.225 39.184 39.000 -0.068 0.000 1.292 111 F HN 0.820 nan 8.300 nan 0.000 0.444 112 C N 2.089 121.560 119.300 0.285 0.000 2.347 112 C HA 0.539 4.649 4.460 -0.583 0.000 0.353 112 C C 1.621 176.739 174.990 0.213 0.000 1.273 112 C CA 0.661 59.798 59.018 0.199 0.000 1.861 112 C CB 0.150 27.912 27.740 0.038 0.000 2.420 112 C HN 1.012 nan 8.230 nan 0.000 0.542 113 T N 2.695 117.340 114.554 0.151 0.000 3.081 113 T HA 0.203 4.204 4.350 -0.583 0.000 0.250 113 T C -2.015 172.608 174.700 -0.128 0.000 1.100 113 T CA -0.261 61.907 62.100 0.115 0.000 1.038 113 T CB -0.704 68.259 68.868 0.158 0.000 0.962 113 T HN 0.559 nan 8.240 nan 0.000 0.516 114 P HA 0.214 nan 4.420 nan 0.000 0.269 114 P C -2.640 174.290 177.300 -0.616 0.000 1.217 114 P CA -1.304 61.234 63.100 -0.936 0.000 0.783 114 P CB -0.449 30.444 31.700 -1.346 0.000 0.898 115 P HA -0.013 nan 4.420 nan 0.000 0.258 115 P C 1.025 178.312 177.300 -0.022 0.000 1.187 115 P CA 1.673 64.632 63.100 -0.236 0.000 0.767 115 P CB -0.425 31.150 31.700 -0.209 0.000 0.770 116 G N 2.615 111.415 108.800 0.000 0.000 2.205 116 G HA2 -0.345 3.265 3.960 -0.583 0.000 0.261 116 G HA3 -0.345 3.265 3.960 -0.583 0.000 0.261 116 G C 1.166 176.113 174.900 0.078 0.000 0.980 116 G CA 0.206 45.325 45.100 0.032 0.000 0.632 116 G HN 0.643 nan 8.290 nan 0.000 0.533 117 H N 0.919 119.939 119.070 -0.083 0.000 2.389 117 H HA -0.080 4.121 4.556 -0.593 0.000 0.299 117 H C 2.966 178.234 175.328 -0.101 0.000 1.081 117 H CA 1.665 57.669 56.048 -0.074 0.000 1.345 117 H CB 0.037 29.776 29.762 -0.037 0.000 1.393 117 H HN 0.684 nan 8.280 nan 0.000 0.520 118 S N 0.938 116.672 115.700 0.056 0.000 2.442 118 S HA -0.075 4.045 4.470 -0.583 0.000 0.236 118 S C 2.312 176.876 174.600 -0.060 0.000 1.007 118 S CA 0.615 58.813 58.200 -0.003 0.000 0.965 118 S CB -0.192 62.993 63.200 -0.026 0.000 0.773 118 S HN 0.422 nan 8.310 nan 0.000 0.504 119 A N 0.708 123.493 122.820 -0.057 0.000 2.019 119 A HA 0.177 4.147 4.320 -0.583 0.000 0.219 119 A C 2.049 179.589 177.584 -0.074 0.000 1.164 119 A CA 1.361 53.358 52.037 -0.067 0.000 0.644 119 A CB -0.392 18.575 19.000 -0.056 0.000 0.805 119 A HN 0.530 nan 8.150 nan 0.000 0.449 120 L N -2.303 118.865 121.223 -0.093 0.000 2.653 120 L HA 0.205 4.195 4.340 -0.583 0.000 0.230 120 L C 0.877 177.667 176.870 -0.132 0.000 1.055 120 L CA 0.562 55.341 54.840 -0.103 0.000 0.880 120 L CB 0.199 42.188 42.059 -0.118 0.000 1.195 120 L HN 0.270 nan 8.230 nan 0.000 0.492 121 Q N 2.188 121.864 119.800 -0.208 0.000 2.673 121 Q HA 0.267 4.257 4.340 -0.583 0.000 0.224 121 Q C -0.676 175.255 176.000 -0.115 0.000 1.226 121 Q CA -0.178 55.402 55.803 -0.371 0.000 1.019 121 Q CB 0.433 28.653 28.738 -0.863 0.000 1.312 121 Q HN 0.040 nan 8.270 nan 0.000 0.566 122 K N -0.302 120.074 120.400 -0.040 0.000 2.533 122 K HA 0.851 4.822 4.320 -0.583 0.000 0.284 122 K C -0.911 175.412 176.600 -0.463 0.000 1.025 122 K CA -0.721 55.485 56.287 -0.136 0.000 0.900 122 K CB 1.579 34.018 32.500 -0.102 0.000 1.519 122 K HN 0.374 nan 8.250 nan 0.000 0.432 123 G N -0.222 108.080 108.800 -0.830 0.000 2.349 123 G HA2 0.348 3.958 3.960 -0.583 0.000 0.294 123 G HA3 0.348 3.958 3.960 -0.583 0.000 0.294 123 G C -1.519 173.084 174.900 -0.496 0.000 1.380 123 G CA -0.217 44.375 45.100 -0.846 0.000 0.811 123 G HN 0.881 nan 8.290 nan 0.000 0.519 124 T N -1.508 113.039 114.554 -0.012 0.000 2.837 124 T HA 0.667 4.668 4.350 -0.583 0.000 0.285 124 T C -0.302 174.665 174.700 0.445 0.000 0.984 124 T CA -0.538 61.677 62.100 0.192 0.000 1.049 124 T CB 1.676 70.629 68.868 0.143 0.000 0.947 124 T HN 0.976 nan 8.240 nan 0.000 0.472 125 L N 3.006 124.481 121.223 0.419 0.000 2.313 125 L HA 0.648 4.639 4.340 -0.583 0.000 0.283 125 L C -0.655 176.370 176.870 0.259 0.000 1.013 125 L CA -0.218 54.854 54.840 0.386 0.000 0.816 125 L CB 1.701 44.020 42.059 0.433 0.000 1.236 125 L HN 0.867 nan 8.230 nan 0.000 0.419 126 T N 5.939 120.590 114.554 0.161 0.000 2.812 126 T HA 0.314 4.315 4.350 -0.583 0.000 0.282 126 T C 0.032 174.750 174.700 0.031 0.000 0.990 126 T CA -0.311 61.855 62.100 0.110 0.000 0.960 126 T CB 1.486 70.406 68.868 0.087 0.000 0.948 126 T HN 0.525 nan 8.240 nan 0.000 0.438 127 L N 4.511 125.764 121.223 0.051 0.000 2.533 127 L HA 0.224 4.215 4.340 -0.583 0.000 0.239 127 L C 0.950 177.824 176.870 0.007 0.000 1.376 127 L CA -0.497 54.348 54.840 0.008 0.000 1.240 127 L CB -0.507 41.586 42.059 0.058 0.000 1.487 127 L HN 0.630 nan 8.230 nan 0.000 0.419 128 K N 0.000 120.393 120.400 -0.012 0.000 2.780 128 K HA 0.000 3.970 4.320 -0.583 0.000 0.191 128 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 128 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543