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 3kmt_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFNDRVIVKK SPLGGYGVFA RKSFEKGELV EECLCIVRHN DDWGTALEDY DATA SEQUENCE LFSRKNMSAM ALGFGAIFNH SKDPNARHEL TAGLKRMRIF TIKPIAIGEE DATA SEQUENCE ITISYGDDYW LSRPRLTQN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.529 176.300 0.381 0.000 1.140 1 M CA 0.000 55.363 55.300 0.105 0.000 0.988 1 M CB 0.000 32.619 32.600 0.031 0.000 1.302 2 F N 2.327 122.454 119.950 0.295 0.000 2.817 2 F HA 0.862 5.381 4.527 -0.013 0.000 0.317 2 F C -1.447 174.525 175.800 0.287 0.000 1.168 2 F CA -0.726 57.446 58.000 0.286 0.000 0.911 2 F CB 0.834 39.901 39.000 0.113 0.000 1.337 2 F HN 0.602 nan 8.300 nan 0.000 0.464 3 N N -1.736 117.251 118.700 0.478 0.000 3.506 3 N HA 0.306 5.038 4.740 -0.013 0.000 0.331 3 N C -0.552 175.155 175.510 0.328 0.000 1.631 3 N CA -0.380 52.872 53.050 0.338 0.000 0.786 3 N CB 0.153 38.795 38.487 0.259 0.000 2.023 3 N HN 0.534 nan 8.380 nan 0.000 0.621 4 D N -0.631 119.887 120.400 0.197 0.000 2.224 4 D HA 0.020 4.653 4.640 -0.013 0.000 0.205 4 D C 1.176 177.518 176.300 0.070 0.000 0.965 4 D CA 0.989 55.062 54.000 0.121 0.000 0.852 4 D CB 0.290 41.136 40.800 0.077 0.000 0.947 4 D HN 0.423 nan 8.370 nan 0.000 0.494 5 R N 0.012 120.568 120.500 0.093 0.000 2.105 5 R HA 0.088 4.420 4.340 -0.013 0.000 0.214 5 R C 0.956 177.365 176.300 0.182 0.000 1.091 5 R CA 0.346 56.517 56.100 0.119 0.000 1.007 5 R CB 0.553 31.004 30.300 0.251 0.000 0.912 5 R HN 0.072 nan 8.270 nan 0.000 0.450 6 V N -1.246 118.702 119.914 0.058 0.000 3.160 6 V HA 0.663 4.775 4.120 -0.013 0.000 0.310 6 V C -0.762 175.293 176.094 -0.064 0.000 1.181 6 V CA -1.380 60.896 62.300 -0.040 0.000 1.047 6 V CB 2.232 33.894 31.823 -0.268 0.000 1.068 6 V HN 0.173 nan 8.190 nan 0.000 0.441 7 I N -0.862 119.701 120.570 -0.011 0.000 2.802 7 I HA 0.850 5.012 4.170 -0.013 0.000 0.298 7 I C -1.141 175.056 176.117 0.133 0.000 1.176 7 I CA -1.143 60.221 61.300 0.107 0.000 1.025 7 I CB 2.234 40.294 38.000 0.101 0.000 1.243 7 I HN 0.435 nan 8.210 nan 0.000 0.424 8 V N 4.675 124.708 119.914 0.199 0.000 2.394 8 V HA 0.604 4.716 4.120 -0.013 0.000 0.282 8 V C -0.007 176.205 176.094 0.198 0.000 1.031 8 V CA -0.191 62.235 62.300 0.209 0.000 0.881 8 V CB 1.339 33.256 31.823 0.157 0.000 0.982 8 V HN 0.972 nan 8.190 nan 0.000 0.451 9 K N 2.648 123.224 120.400 0.293 0.000 2.571 9 K HA 0.765 5.077 4.320 -0.013 0.000 0.289 9 K C -0.485 176.313 176.600 0.329 0.000 1.028 9 K CA -0.973 55.451 56.287 0.227 0.000 0.895 9 K CB 1.347 33.790 32.500 -0.095 0.000 1.534 9 K HN 0.393 nan 8.250 nan 0.000 0.421 10 K N 0.736 121.236 120.400 0.167 0.000 2.511 10 K HA 0.124 4.436 4.320 -0.013 0.000 0.280 10 K C -0.025 176.663 176.600 0.146 0.000 1.008 10 K CA 0.525 56.851 56.287 0.065 0.000 1.050 10 K CB 0.340 32.817 32.500 -0.038 0.000 0.889 10 K HN 0.580 nan 8.250 nan 0.000 0.484 11 S N 2.644 118.482 115.700 0.230 0.000 2.501 11 S HA 0.627 5.089 4.470 -0.013 0.000 0.301 11 S C -1.912 172.790 174.600 0.171 0.000 1.096 11 S CA -1.441 56.964 58.200 0.341 0.000 1.063 11 S CB 1.674 65.061 63.200 0.312 0.000 1.042 11 S HN 0.469 nan 8.310 nan 0.000 0.494 12 P HA 0.094 nan 4.420 nan 0.000 0.226 12 P C 1.037 178.374 177.300 0.063 0.000 1.153 12 P CA 0.636 63.789 63.100 0.087 0.000 0.777 12 P CB 0.082 31.832 31.700 0.083 0.000 0.794 13 L N -2.281 118.984 121.223 0.071 0.000 2.240 13 L HA 0.187 4.520 4.340 -0.013 0.000 0.211 13 L C 0.998 177.910 176.870 0.070 0.000 1.106 13 L CA 0.685 55.554 54.840 0.049 0.000 0.793 13 L CB -0.705 41.374 42.059 0.033 0.000 0.927 13 L HN 0.063 nan 8.230 nan 0.000 0.446 14 G N -1.650 107.199 108.800 0.081 0.000 2.277 14 G HA2 0.361 4.313 3.960 -0.013 0.000 0.272 14 G HA3 0.361 4.313 3.960 -0.013 0.000 0.272 14 G C 0.032 174.977 174.900 0.075 0.000 1.692 14 G CA -0.610 44.535 45.100 0.075 0.000 0.926 14 G HN 0.350 nan 8.290 nan 0.000 0.720 15 G N 0.861 109.672 108.800 0.017 0.000 2.652 15 G HA2 -0.086 3.866 3.960 -0.013 0.000 0.318 15 G HA3 -0.086 3.866 3.960 -0.013 0.000 0.318 15 G C 0.274 175.139 174.900 -0.058 0.000 1.295 15 G CA 1.125 46.194 45.100 -0.053 0.000 0.999 15 G HN 1.616 nan 8.290 nan 0.000 0.548 16 Y N 1.155 121.539 120.300 0.141 0.000 2.376 16 Y HA 0.588 5.131 4.550 -0.013 0.000 0.325 16 Y C 1.119 177.124 175.900 0.175 0.000 1.199 16 Y CA 0.306 58.504 58.100 0.164 0.000 1.206 16 Y CB 1.771 40.319 38.460 0.147 0.000 1.229 16 Y HN 0.910 nan 8.280 nan 0.000 0.480 17 G N 0.069 109.127 108.800 0.430 0.000 2.725 17 G HA2 0.572 4.524 3.960 -0.013 0.000 0.288 17 G HA3 0.572 4.524 3.960 -0.013 0.000 0.288 17 G C -2.082 172.908 174.900 0.150 0.000 1.399 17 G CA -0.845 44.380 45.100 0.209 0.000 0.859 17 G HN 0.416 nan 8.290 nan 0.000 0.479 18 V N 0.527 120.321 119.914 -0.201 0.000 2.394 18 V HA 0.594 4.707 4.120 -0.013 0.000 0.282 18 V C -0.853 175.055 176.094 -0.310 0.000 1.031 18 V CA -0.357 61.782 62.300 -0.268 0.000 0.881 18 V CB 0.647 31.975 31.823 -0.825 0.000 0.982 18 V HN 0.509 nan 8.190 nan 0.000 0.451 19 F N 1.963 121.864 119.950 -0.082 0.000 2.538 19 F HA 0.748 5.268 4.527 -0.012 0.000 0.325 19 F C 0.625 176.436 175.800 0.019 0.000 1.066 19 F CA -0.899 57.094 58.000 -0.011 0.000 0.946 19 F CB 1.648 40.655 39.000 0.011 0.000 1.199 19 F HN 0.535 nan 8.300 nan 0.000 0.473 20 A N 2.592 125.559 122.820 0.245 0.000 2.454 20 A HA 0.347 4.659 4.320 -0.013 0.000 0.260 20 A C 0.973 178.692 177.584 0.224 0.000 1.106 20 A CA -0.312 51.911 52.037 0.311 0.000 0.780 20 A CB 0.324 19.549 19.000 0.376 0.000 1.044 20 A HN 0.987 nan 8.150 nan 0.000 0.498 21 R N 0.840 121.444 120.500 0.174 0.000 2.223 21 R HA 0.055 4.387 4.340 -0.013 0.000 0.198 21 R C 0.499 176.806 176.300 0.011 0.000 0.984 21 R CA 1.085 57.224 56.100 0.065 0.000 1.018 21 R CB 0.123 30.444 30.300 0.036 0.000 0.945 21 R HN 0.871 nan 8.270 nan 0.000 0.479 22 K N -0.057 120.324 120.400 -0.032 0.000 2.439 22 K HA 0.330 4.643 4.320 -0.013 0.000 0.260 22 K C -0.674 175.821 176.600 -0.175 0.000 1.032 22 K CA -0.843 55.358 56.287 -0.143 0.000 0.882 22 K CB 1.593 33.937 32.500 -0.260 0.000 1.420 22 K HN -0.136 nan 8.250 nan 0.000 0.455 23 S N 0.097 115.700 115.700 -0.161 0.000 2.592 23 S HA 0.459 4.922 4.470 -0.013 0.000 0.271 23 S C -0.635 173.831 174.600 -0.224 0.000 1.326 23 S CA -0.560 57.600 58.200 -0.067 0.000 1.024 23 S CB -0.197 62.988 63.200 -0.025 0.000 0.921 23 S HN 0.398 nan 8.310 nan 0.000 0.527 24 F N 0.417 120.381 119.950 0.022 0.000 2.532 24 F HA 0.472 4.992 4.527 -0.012 0.000 0.321 24 F C 0.681 176.497 175.800 0.026 0.000 1.089 24 F CA -0.854 57.161 58.000 0.026 0.000 0.926 24 F CB 1.772 40.789 39.000 0.029 0.000 1.168 24 F HN 0.545 nan 8.300 nan 0.000 0.459 25 E N 1.198 121.524 120.200 0.211 0.000 2.312 25 E HA 0.145 4.488 4.350 -0.013 0.000 0.259 25 E C -0.517 176.168 176.600 0.141 0.000 1.122 25 E CA -0.806 55.673 56.400 0.132 0.000 0.922 25 E CB 1.094 30.848 29.700 0.091 0.000 1.109 25 E HN 0.445 nan 8.360 nan 0.000 0.442 26 K N -0.102 120.352 120.400 0.089 0.000 2.412 26 K HA 0.133 4.446 4.320 -0.013 0.000 0.281 26 K C 0.709 177.354 176.600 0.074 0.000 1.027 26 K CA 0.965 57.293 56.287 0.069 0.000 0.989 26 K CB -0.015 32.508 32.500 0.038 0.000 0.935 26 K HN 0.664 nan 8.250 nan 0.000 0.475 27 G N 2.554 111.403 108.800 0.081 0.000 2.179 27 G HA2 -0.308 3.644 3.960 -0.013 0.000 0.260 27 G HA3 -0.308 3.644 3.960 -0.013 0.000 0.260 27 G C -0.002 175.026 174.900 0.212 0.000 0.977 27 G CA 0.441 45.593 45.100 0.087 0.000 0.641 27 G HN 0.725 nan 8.290 nan 0.000 0.533 28 E N -0.060 120.280 120.200 0.233 0.000 2.383 28 E HA 0.437 4.779 4.350 -0.013 0.000 0.264 28 E C 0.395 177.182 176.600 0.310 0.000 1.050 28 E CA -0.872 55.703 56.400 0.292 0.000 0.896 28 E CB 0.447 30.343 29.700 0.328 0.000 0.982 28 E HN 0.320 nan 8.360 nan 0.000 0.424 29 L N 5.222 126.589 121.223 0.240 0.000 2.410 29 L HA 0.029 4.362 4.340 -0.013 0.000 0.273 29 L C 0.269 177.121 176.870 -0.031 0.000 1.144 29 L CA 0.340 55.103 54.840 -0.128 0.000 0.863 29 L CB 1.252 43.207 42.059 -0.173 0.000 1.140 29 L HN 0.560 nan 8.230 nan 0.000 0.463 30 V N 3.026 122.818 119.914 -0.203 0.000 2.575 30 V HA 0.225 4.337 4.120 -0.013 0.000 0.242 30 V C 0.314 176.396 176.094 -0.020 0.000 1.045 30 V CA 0.909 63.123 62.300 -0.143 0.000 1.065 30 V CB -0.207 31.389 31.823 -0.379 0.000 0.717 30 V HN 0.895 nan 8.190 nan 0.000 0.467 31 E N -0.347 119.786 120.200 -0.112 0.000 2.363 31 E HA 0.407 4.750 4.350 -0.013 0.000 0.281 31 E C -1.084 175.463 176.600 -0.089 0.000 0.953 31 E CA -0.528 55.878 56.400 0.011 0.000 0.778 31 E CB 1.903 31.733 29.700 0.217 0.000 1.220 31 E HN 0.276 nan 8.360 nan 0.000 0.431 32 E N 3.458 123.645 120.200 -0.021 0.000 2.241 32 E HA 0.597 4.939 4.350 -0.013 0.000 0.263 32 E C -1.416 175.191 176.600 0.013 0.000 0.882 32 E CA -0.808 55.563 56.400 -0.048 0.000 0.769 32 E CB 0.771 30.439 29.700 -0.053 0.000 1.185 32 E HN 0.770 nan 8.360 nan 0.000 0.415 33 C N 2.783 122.086 119.300 0.005 0.000 2.994 33 C HA 0.665 5.117 4.460 -0.013 0.000 0.304 33 C C -0.293 174.699 174.990 0.003 0.000 1.273 33 C CA -1.124 57.907 59.018 0.021 0.000 1.537 33 C CB -0.077 27.696 27.740 0.054 0.000 2.001 33 C HN 0.724 nan 8.230 nan 0.000 0.471 34 L N 0.960 122.189 121.223 0.011 0.000 2.439 34 L HA 0.592 4.925 4.340 -0.013 0.000 0.261 34 L C 0.021 176.906 176.870 0.025 0.000 1.153 34 L CA 0.017 54.865 54.840 0.014 0.000 0.808 34 L CB 0.789 42.858 42.059 0.016 0.000 1.126 34 L HN 0.839 nan 8.230 nan 0.000 0.460 35 C N 2.132 121.454 119.300 0.037 0.000 2.712 35 C HA 0.545 4.998 4.460 -0.013 0.000 0.308 35 C C 0.005 175.060 174.990 0.107 0.000 1.201 35 C CA -0.874 58.185 59.018 0.068 0.000 1.554 35 C CB 1.448 29.218 27.740 0.049 0.000 2.117 35 C HN 0.520 nan 8.230 nan 0.000 0.480 36 I N 2.602 123.276 120.570 0.174 0.000 2.315 36 I HA 0.424 4.586 4.170 -0.013 0.000 0.291 36 I C -0.494 175.839 176.117 0.360 0.000 1.006 36 I CA -0.070 61.367 61.300 0.228 0.000 1.265 36 I CB 0.905 39.062 38.000 0.261 0.000 1.387 36 I HN 0.320 nan 8.210 nan 0.000 0.475 37 V N 7.291 127.369 119.914 0.272 0.000 2.459 37 V HA 0.644 4.757 4.120 -0.013 0.000 0.295 37 V C 0.037 176.302 176.094 0.285 0.000 1.029 37 V CA -0.706 61.785 62.300 0.319 0.000 0.874 37 V CB 1.676 33.606 31.823 0.179 0.000 0.985 37 V HN 0.680 nan 8.190 nan 0.000 0.438 38 R N 0.929 121.687 120.500 0.430 0.000 2.734 38 R HA 0.396 4.728 4.340 -0.013 0.000 0.271 38 R C -0.741 175.788 176.300 0.381 0.000 1.021 38 R CA -0.928 55.313 56.100 0.235 0.000 0.893 38 R CB 1.308 31.507 30.300 -0.168 0.000 1.244 38 R HN 0.895 nan 8.270 nan 0.000 0.464 39 H N 1.948 121.111 119.070 0.155 0.000 2.948 39 H HA -0.001 4.547 4.556 -0.012 0.000 0.351 39 H C 0.565 176.065 175.328 0.285 0.000 1.079 39 H CA 0.771 56.918 56.048 0.165 0.000 1.407 39 H CB 0.836 30.645 29.762 0.078 0.000 1.373 39 H HN 0.375 nan 8.280 nan 0.000 0.605 40 N N 3.232 121.907 118.700 -0.041 0.000 2.091 40 N HA -0.179 4.553 4.740 -0.013 0.000 0.193 40 N C 0.786 176.533 175.510 0.394 0.000 1.021 40 N CA 1.476 54.629 53.050 0.172 0.000 0.862 40 N CB -0.080 38.380 38.487 -0.045 0.000 1.018 40 N HN 0.633 nan 8.380 nan 0.000 0.429 41 D N 0.508 121.218 120.400 0.516 0.000 2.363 41 D HA -0.031 4.601 4.640 -0.013 0.000 0.226 41 D C 0.195 176.614 176.300 0.200 0.000 1.020 41 D CA 0.442 54.631 54.000 0.315 0.000 0.892 41 D CB -0.047 40.889 40.800 0.227 0.000 0.900 41 D HN 0.259 nan 8.370 nan 0.000 0.531 42 D N -1.060 119.448 120.400 0.180 0.000 2.349 42 D HA 0.004 4.636 4.640 -0.013 0.000 0.214 42 D C 1.027 177.226 176.300 -0.168 0.000 1.063 42 D CA -0.041 53.924 54.000 -0.059 0.000 0.847 42 D CB -0.153 40.532 40.800 -0.190 0.000 0.933 42 D HN 0.348 nan 8.370 nan 0.000 0.513 43 W N 1.590 122.916 121.300 0.044 0.000 3.290 43 W HA 0.333 4.986 4.660 -0.011 0.000 0.287 43 W C 1.651 178.181 176.519 0.018 0.000 1.288 43 W CA 0.336 57.698 57.345 0.028 0.000 1.725 43 W CB 0.143 29.620 29.460 0.028 0.000 1.103 43 W HN -0.009 nan 8.180 nan 0.000 0.670 44 G N 1.148 110.054 108.800 0.177 0.000 2.552 44 G HA2 -0.390 3.563 3.960 -0.013 0.000 0.265 44 G HA3 -0.390 3.563 3.960 -0.013 0.000 0.265 44 G C 0.894 175.867 174.900 0.122 0.000 1.234 44 G CA 1.467 46.636 45.100 0.115 0.000 0.944 44 G HN 0.327 nan 8.290 nan 0.000 0.568 45 T N -2.820 111.787 114.554 0.089 0.000 2.959 45 T HA 0.604 4.946 4.350 -0.013 0.000 0.254 45 T C 2.476 177.220 174.700 0.074 0.000 1.003 45 T CA 1.515 63.655 62.100 0.066 0.000 0.950 45 T CB 0.202 69.093 68.868 0.038 0.000 1.090 45 T HN 1.962 nan 8.240 nan 0.000 0.503 46 A N 2.255 125.130 122.820 0.091 0.000 1.927 46 A HA 0.102 4.414 4.320 -0.013 0.000 0.220 46 A C 1.931 179.590 177.584 0.124 0.000 1.185 46 A CA 1.423 53.517 52.037 0.094 0.000 0.639 46 A CB -0.814 18.236 19.000 0.085 0.000 0.820 46 A HN 0.580 nan 8.150 nan 0.000 0.451 47 L N -1.051 120.256 121.223 0.139 0.000 2.872 47 L HA 0.168 4.500 4.340 -0.013 0.000 0.245 47 L C 1.604 178.525 176.870 0.085 0.000 1.211 47 L CA 0.042 54.980 54.840 0.164 0.000 1.013 47 L CB 0.208 42.321 42.059 0.090 0.000 1.326 47 L HN 0.340 nan 8.230 nan 0.000 0.525 48 E N 1.264 121.485 120.200 0.034 0.000 2.130 48 E HA -0.251 4.092 4.350 -0.013 0.000 0.196 48 E C 1.207 177.718 176.600 -0.148 0.000 0.998 48 E CA 1.691 58.050 56.400 -0.068 0.000 0.806 48 E CB 0.149 29.805 29.700 -0.073 0.000 0.738 48 E HN 0.357 nan 8.360 nan 0.000 0.459 49 D N -1.617 118.699 120.400 -0.140 0.000 2.349 49 D HA -0.027 4.605 4.640 -0.013 0.000 0.215 49 D C 0.749 176.801 176.300 -0.413 0.000 1.016 49 D CA 0.433 54.270 54.000 -0.272 0.000 0.870 49 D CB 0.063 40.664 40.800 -0.333 0.000 0.917 49 D HN 0.371 nan 8.370 nan 0.000 0.524 50 Y N 0.203 120.378 120.300 -0.208 0.000 2.522 50 Y HA 0.235 4.779 4.550 -0.011 0.000 0.277 50 Y C 1.174 176.763 175.900 -0.520 0.000 1.104 50 Y CA -0.246 57.666 58.100 -0.313 0.000 1.260 50 Y CB 0.235 38.590 38.460 -0.175 0.000 1.151 50 Y HN -0.209 nan 8.280 nan 0.000 0.539 51 L N 0.786 121.822 121.223 -0.312 0.000 2.483 51 L HA 0.018 4.350 4.340 -0.013 0.000 0.276 51 L C -0.902 175.648 176.870 -0.535 0.000 1.213 51 L CA 0.289 54.871 54.840 -0.431 0.000 0.843 51 L CB 0.124 41.873 42.059 -0.517 0.000 1.107 51 L HN -0.010 nan 8.230 nan 0.000 0.487 52 F N 0.660 120.481 119.950 -0.215 0.000 2.450 52 F HA 0.512 5.031 4.527 -0.014 0.000 0.332 52 F C 0.421 176.146 175.800 -0.125 0.000 1.093 52 F CA -0.237 57.687 58.000 -0.126 0.000 1.003 52 F CB 1.967 40.934 39.000 -0.055 0.000 1.151 52 F HN 0.346 nan 8.300 nan 0.000 0.474 53 S N 2.683 118.438 115.700 0.091 0.000 2.546 53 S HA 0.697 5.159 4.470 -0.013 0.000 0.274 53 S C -1.370 173.257 174.600 0.044 0.000 1.121 53 S CA -0.750 57.465 58.200 0.024 0.000 0.887 53 S CB 1.467 64.643 63.200 -0.040 0.000 1.094 53 S HN 0.762 nan 8.310 nan 0.000 0.474 54 R N 3.016 123.529 120.500 0.022 0.000 2.510 54 R HA 0.383 4.715 4.340 -0.013 0.000 0.294 54 R C -0.245 176.054 176.300 -0.001 0.000 1.056 54 R CA -0.485 55.626 56.100 0.018 0.000 0.918 54 R CB 0.431 30.745 30.300 0.022 0.000 1.187 54 R HN 0.810 nan 8.270 nan 0.000 0.437 55 K N 1.435 121.832 120.400 -0.005 0.000 1.791 55 K HA -0.264 4.048 4.320 -0.013 0.000 0.140 55 K C 0.486 177.056 176.600 -0.050 0.000 1.312 55 K CA 1.909 58.188 56.287 -0.015 0.000 0.382 55 K CB -1.163 31.334 32.500 -0.005 0.000 0.635 55 K HN 0.911 nan 8.250 nan 0.000 0.838 56 N N 2.003 120.657 118.700 -0.078 0.000 2.383 56 N HA 0.007 4.739 4.740 -0.013 0.000 0.192 56 N C 0.071 175.392 175.510 -0.315 0.000 1.141 56 N CA 0.498 53.415 53.050 -0.221 0.000 0.851 56 N CB 0.123 38.504 38.487 -0.176 0.000 0.976 56 N HN 0.250 nan 8.380 nan 0.000 0.465 57 M N 0.206 119.736 119.600 -0.117 0.000 2.456 57 M HA 0.387 4.860 4.480 -0.013 0.000 0.324 57 M C -0.661 175.645 176.300 0.011 0.000 1.124 57 M CA -0.454 54.831 55.300 -0.025 0.000 0.959 57 M CB 1.949 34.570 32.600 0.035 0.000 1.692 57 M HN -0.169 nan 8.290 nan 0.000 0.444 58 S N 1.197 116.947 115.700 0.084 0.000 2.536 58 S HA 0.924 5.386 4.470 -0.013 0.000 0.298 58 S C -0.923 173.660 174.600 -0.028 0.000 1.083 58 S CA -0.735 57.420 58.200 -0.076 0.000 0.995 58 S CB 2.196 65.168 63.200 -0.380 0.000 1.058 58 S HN 0.752 nan 8.310 nan 0.000 0.488 59 A N 1.961 124.707 122.820 -0.123 0.000 2.393 59 A HA 0.799 5.111 4.320 -0.013 0.000 0.306 59 A C -1.016 176.509 177.584 -0.097 0.000 1.050 59 A CA -0.660 51.371 52.037 -0.010 0.000 0.724 59 A CB 1.301 20.354 19.000 0.089 0.000 1.248 59 A HN 0.677 nan 8.150 nan 0.000 0.424 60 M N 2.894 122.460 119.600 -0.056 0.000 2.066 60 M HA 0.656 5.128 4.480 -0.013 0.000 0.340 60 M C 0.026 176.401 176.300 0.125 0.000 1.053 60 M CA -0.630 54.668 55.300 -0.004 0.000 0.983 60 M CB 0.720 33.340 32.600 0.034 0.000 1.520 60 M HN 0.996 nan 8.290 nan 0.000 0.428 61 A N 6.194 129.127 122.820 0.188 0.000 2.401 61 A HA 0.589 4.901 4.320 -0.013 0.000 0.259 61 A C -0.310 177.335 177.584 0.102 0.000 1.103 61 A CA -0.457 51.664 52.037 0.140 0.000 0.789 61 A CB 0.036 19.142 19.000 0.177 0.000 1.035 61 A HN 0.983 nan 8.150 nan 0.000 0.491 62 L N 1.997 123.255 121.223 0.058 0.000 2.891 62 L HA 0.647 4.979 4.340 -0.013 0.000 0.216 62 L C 1.704 178.569 176.870 -0.008 0.000 1.209 62 L CA 0.067 54.913 54.840 0.011 0.000 0.957 62 L CB -0.351 41.707 42.059 -0.002 0.000 1.876 62 L HN 1.108 nan 8.230 nan 0.000 0.532 63 G N -0.250 108.494 108.800 -0.093 0.000 2.596 63 G HA2 -0.351 3.602 3.960 -0.013 0.000 0.295 63 G HA3 -0.351 3.602 3.960 -0.013 0.000 0.295 63 G C 0.064 174.811 174.900 -0.254 0.000 1.240 63 G CA 0.779 45.774 45.100 -0.175 0.000 0.985 63 G HN 0.472 nan 8.290 nan 0.000 0.555 64 F N 2.563 122.553 119.950 0.067 0.000 2.727 64 F HA 0.336 4.856 4.527 -0.012 0.000 0.302 64 F C 2.663 178.564 175.800 0.169 0.000 1.097 64 F CA 0.960 58.975 58.000 0.026 0.000 1.330 64 F CB -0.026 38.936 39.000 -0.064 0.000 1.084 64 F HN 0.600 nan 8.300 nan 0.000 0.578 65 G N 0.610 109.667 108.800 0.428 0.000 2.505 65 G HA2 -0.322 3.630 3.960 -0.013 0.000 0.220 65 G HA3 -0.322 3.630 3.960 -0.013 0.000 0.220 65 G C 1.819 177.041 174.900 0.537 0.000 1.145 65 G CA 1.000 46.390 45.100 0.483 0.000 0.761 65 G HN 0.415 nan 8.290 nan 0.000 0.571 66 A N -0.313 122.729 122.820 0.371 0.000 2.238 66 A HA 0.417 4.730 4.320 -0.013 0.000 0.208 66 A C 2.086 179.872 177.584 0.337 0.000 1.177 66 A CA 0.346 52.592 52.037 0.349 0.000 0.804 66 A CB -0.128 19.019 19.000 0.246 0.000 0.823 66 A HN 0.424 nan 8.150 nan 0.000 0.482 67 I N -1.899 118.829 120.570 0.263 0.000 3.645 67 I HA 0.103 4.266 4.170 -0.013 0.000 0.300 67 I C -0.168 176.018 176.117 0.116 0.000 1.260 67 I CA -0.161 61.243 61.300 0.174 0.000 1.365 67 I CB -0.067 37.980 38.000 0.078 0.000 1.077 67 I HN 0.143 nan 8.210 nan 0.000 0.439 68 F N 2.566 122.635 119.950 0.199 0.000 2.578 68 F HA 0.018 4.537 4.527 -0.014 0.000 0.381 68 F C 0.942 176.864 175.800 0.204 0.000 1.069 68 F CA 0.439 58.527 58.000 0.146 0.000 1.231 68 F CB -0.312 38.760 39.000 0.119 0.000 1.086 68 F HN 0.045 nan 8.300 nan 0.000 0.564 69 N N 0.842 119.697 118.700 0.259 0.000 2.408 69 N HA 0.152 4.885 4.740 -0.013 0.000 0.260 69 N C -0.812 174.708 175.510 0.016 0.000 1.242 69 N CA -0.746 52.411 53.050 0.178 0.000 0.959 69 N CB 0.493 39.025 38.487 0.074 0.000 1.201 69 N HN 0.637 nan 8.380 nan 0.000 0.511 70 H N -0.745 118.081 119.070 -0.406 0.000 2.502 70 H HA 0.540 5.087 4.556 -0.015 0.000 0.338 70 H C -1.151 173.979 175.328 -0.329 0.000 1.155 70 H CA -0.340 55.330 56.048 -0.632 0.000 1.237 70 H CB 1.195 30.247 29.762 -1.182 0.000 1.534 70 H HN 0.257 nan 8.280 nan 0.000 0.523 71 S N 1.637 116.695 115.700 -1.071 0.000 2.533 71 S HA 0.437 4.899 4.470 -0.013 0.000 0.271 71 S C 0.401 174.535 174.600 -0.777 0.000 1.143 71 S CA -0.112 57.664 58.200 -0.706 0.000 0.891 71 S CB 1.003 63.991 63.200 -0.353 0.000 1.105 71 S HN 0.911 nan 8.310 nan 0.000 0.468 72 K N 1.461 121.597 120.400 -0.439 0.000 2.365 72 K HA 0.103 4.415 4.320 -0.013 0.000 0.199 72 K C 0.441 176.929 176.600 -0.186 0.000 1.045 72 K CA 1.635 57.775 56.287 -0.245 0.000 0.962 72 K CB -0.408 32.001 32.500 -0.152 0.000 0.759 72 K HN 0.670 nan 8.250 nan 0.000 0.469 73 D N 0.194 120.476 120.400 -0.196 0.000 2.607 73 D HA 0.201 4.833 4.640 -0.013 0.000 0.318 73 D C -2.757 173.456 176.300 -0.145 0.000 1.212 73 D CA -2.205 51.714 54.000 -0.135 0.000 0.861 73 D CB 0.922 41.660 40.800 -0.103 0.000 1.064 73 D HN 0.226 nan 8.370 nan 0.000 0.500 74 P HA 0.160 nan 4.420 nan 0.000 0.272 74 P C -0.003 177.240 177.300 -0.095 0.000 1.223 74 P CA -0.244 62.768 63.100 -0.146 0.000 0.784 74 P CB 0.999 32.608 31.700 -0.152 0.000 0.923 75 N N -0.092 118.555 118.700 -0.089 0.000 2.203 75 N HA 0.354 5.087 4.740 -0.013 0.000 0.207 75 N C -0.093 175.374 175.510 -0.072 0.000 1.130 75 N CA -0.502 52.507 53.050 -0.068 0.000 0.861 75 N CB 0.420 38.870 38.487 -0.062 0.000 1.005 75 N HN 0.466 nan 8.380 nan 0.000 0.507 76 A N 0.395 123.167 122.820 -0.080 0.000 2.593 76 A HA 0.853 5.166 4.320 -0.013 0.000 0.290 76 A C -1.047 176.513 177.584 -0.039 0.000 1.126 76 A CA -0.996 50.991 52.037 -0.082 0.000 0.695 76 A CB 1.686 20.586 19.000 -0.167 0.000 1.290 76 A HN 0.346 nan 8.150 nan 0.000 0.414 77 R N 0.338 120.836 120.500 -0.004 0.000 2.808 77 R HA 0.773 5.105 4.340 -0.013 0.000 0.272 77 R C -1.266 175.093 176.300 0.098 0.000 0.995 77 R CA -0.737 55.405 56.100 0.069 0.000 0.917 77 R CB 1.480 31.811 30.300 0.051 0.000 1.217 77 R HN 1.015 nan 8.270 nan 0.000 0.471 78 H N -0.310 118.738 119.070 -0.036 0.000 2.747 78 H HA 0.555 5.103 4.556 -0.014 0.000 0.371 78 H C -1.426 173.878 175.328 -0.041 0.000 1.161 78 H CA -0.879 55.118 56.048 -0.084 0.000 1.167 78 H CB 2.351 32.026 29.762 -0.145 0.000 1.732 78 H HN 0.896 nan 8.280 nan 0.000 0.544 79 E N 2.177 122.296 120.200 -0.135 0.000 2.366 79 E HA 0.549 4.891 4.350 -0.013 0.000 0.278 79 E C -1.808 174.717 176.600 -0.125 0.000 0.923 79 E CA -1.049 55.253 56.400 -0.164 0.000 0.761 79 E CB 2.415 32.092 29.700 -0.038 0.000 1.231 79 E HN 0.302 nan 8.360 nan 0.000 0.443 80 L N 1.707 122.857 121.223 -0.121 0.000 2.386 80 L HA 0.425 4.757 4.340 -0.013 0.000 0.271 80 L C 0.389 177.230 176.870 -0.048 0.000 0.993 80 L CA -0.443 54.341 54.840 -0.093 0.000 0.819 80 L CB 2.157 44.151 42.059 -0.108 0.000 1.294 80 L HN 0.862 nan 8.230 nan 0.000 0.414 81 T N -0.271 114.266 114.554 -0.028 0.000 2.667 81 T HA 0.589 4.931 4.350 -0.013 0.000 0.305 81 T C 0.532 175.229 174.700 -0.006 0.000 1.022 81 T CA -0.429 61.664 62.100 -0.010 0.000 0.995 81 T CB 0.529 69.397 68.868 -0.000 0.000 1.026 81 T HN 0.758 nan 8.240 nan 0.000 0.527 82 A N -0.230 122.590 122.820 0.001 0.000 2.511 82 A HA 0.507 4.819 4.320 -0.013 0.000 0.242 82 A C 1.710 179.302 177.584 0.012 0.000 1.069 82 A CA 0.174 52.214 52.037 0.006 0.000 0.763 82 A CB -1.369 17.635 19.000 0.007 0.000 1.001 82 A HN 2.325 nan 8.150 nan 0.000 0.498 83 G N 0.762 109.573 108.800 0.018 0.000 2.179 83 G HA2 -0.221 3.731 3.960 -0.013 0.000 0.260 83 G HA3 -0.221 3.731 3.960 -0.013 0.000 0.260 83 G C 0.630 175.551 174.900 0.035 0.000 0.977 83 G CA 0.189 45.307 45.100 0.029 0.000 0.641 83 G HN 1.749 nan 8.290 nan 0.000 0.533 84 L N -3.152 118.084 121.223 0.021 0.000 4.179 84 L HA -0.329 4.003 4.340 -0.013 0.000 0.418 84 L C 2.446 179.327 176.870 0.020 0.000 1.168 84 L CA 2.025 56.874 54.840 0.016 0.000 0.972 84 L CB -2.320 39.763 42.059 0.039 0.000 2.005 84 L HN 0.871 nan 8.230 nan 0.000 0.935 85 K N -0.016 120.396 120.400 0.020 0.000 2.147 85 K HA 0.295 4.607 4.320 -0.013 0.000 0.205 85 K C 1.195 177.801 176.600 0.010 0.000 1.049 85 K CA 2.168 58.469 56.287 0.024 0.000 0.936 85 K CB -0.401 32.112 32.500 0.023 0.000 0.722 85 K HN 0.653 nan 8.250 nan 0.000 0.446 86 R N -0.515 119.980 120.500 -0.009 0.000 2.725 86 R HA 0.837 5.170 4.340 -0.013 0.000 0.277 86 R C -0.773 175.493 176.300 -0.057 0.000 0.987 86 R CA -0.136 55.951 56.100 -0.022 0.000 0.901 86 R CB 0.892 31.186 30.300 -0.010 0.000 1.207 86 R HN 0.547 nan 8.270 nan 0.000 0.463 87 M N 1.611 121.161 119.600 -0.083 0.000 2.465 87 M HA 0.704 5.177 4.480 -0.013 0.000 0.316 87 M C -1.045 175.181 176.300 -0.124 0.000 1.121 87 M CA -0.713 54.504 55.300 -0.138 0.000 0.934 87 M CB 1.983 34.431 32.600 -0.253 0.000 1.692 87 M HN 0.748 nan 8.290 nan 0.000 0.444 88 R N 4.288 124.708 120.500 -0.133 0.000 2.621 88 R HA 0.649 4.981 4.340 -0.013 0.000 0.292 88 R C -1.394 174.740 176.300 -0.276 0.000 0.969 88 R CA -0.902 55.060 56.100 -0.231 0.000 0.887 88 R CB 2.068 32.248 30.300 -0.200 0.000 1.180 88 R HN 0.602 nan 8.270 nan 0.000 0.450 89 I N 3.661 123.969 120.570 -0.437 0.000 2.362 89 I HA 0.369 4.532 4.170 -0.013 0.000 0.289 89 I C -0.634 175.185 176.117 -0.497 0.000 0.994 89 I CA -0.624 60.426 61.300 -0.417 0.000 1.158 89 I CB 0.879 38.504 38.000 -0.626 0.000 1.315 89 I HN 0.477 nan 8.210 nan 0.000 0.451 90 F N 3.244 123.104 119.950 -0.150 0.000 2.508 90 F HA 0.434 4.952 4.527 -0.014 0.000 0.325 90 F C 1.054 176.776 175.800 -0.131 0.000 1.090 90 F CA -0.651 57.283 58.000 -0.110 0.000 0.945 90 F CB 1.953 40.912 39.000 -0.068 0.000 1.156 90 F HN 0.452 nan 8.300 nan 0.000 0.463 91 T N 0.030 114.626 114.554 0.071 0.000 2.868 91 T HA 0.400 4.743 4.350 -0.013 0.000 0.292 91 T C 0.621 175.345 174.700 0.040 0.000 1.028 91 T CA -0.468 61.626 62.100 -0.010 0.000 1.059 91 T CB 0.754 69.608 68.868 -0.024 0.000 0.991 91 T HN 0.635 nan 8.240 nan 0.000 0.531 92 I N -1.642 118.931 120.570 0.005 0.000 4.081 92 I HA 0.465 4.627 4.170 -0.013 0.000 0.333 92 I C 0.092 176.209 176.117 0.001 0.000 1.413 92 I CA -0.922 60.380 61.300 0.002 0.000 1.110 92 I CB -0.269 37.725 38.000 -0.010 0.000 1.082 92 I HN 0.789 nan 8.210 nan 0.000 0.402 93 K N -0.207 120.199 120.400 0.010 0.000 2.711 93 K HA 0.552 4.864 4.320 -0.013 0.000 0.294 93 K C -3.387 173.236 176.600 0.038 0.000 1.037 93 K CA -1.549 54.748 56.287 0.017 0.000 0.858 93 K CB 0.568 33.069 32.500 0.003 0.000 1.521 93 K HN -0.346 nan 8.250 nan 0.000 0.386 94 P HA 0.201 nan 4.420 nan 0.000 0.268 94 P C -0.878 176.470 177.300 0.081 0.000 1.205 94 P CA -0.001 63.145 63.100 0.077 0.000 0.771 94 P CB 0.380 32.115 31.700 0.059 0.000 0.858 95 I N 1.755 122.409 120.570 0.140 0.000 2.466 95 I HA 0.515 4.677 4.170 -0.013 0.000 0.289 95 I C 0.259 176.484 176.117 0.180 0.000 1.026 95 I CA -1.001 60.384 61.300 0.140 0.000 1.078 95 I CB 2.000 40.076 38.000 0.127 0.000 1.249 95 I HN 0.298 nan 8.210 nan 0.000 0.429 96 A N 6.731 129.625 122.820 0.122 0.000 2.271 96 A HA 0.671 4.983 4.320 -0.013 0.000 0.288 96 A C -0.009 177.649 177.584 0.123 0.000 1.094 96 A CA -0.533 51.566 52.037 0.103 0.000 0.828 96 A CB 0.438 19.479 19.000 0.068 0.000 1.091 96 A HN 0.687 nan 8.150 nan 0.000 0.493 97 I N 0.813 121.437 120.570 0.090 0.000 2.775 97 I HA 0.232 4.394 4.170 -0.013 0.000 0.290 97 I C 1.551 177.730 176.117 0.103 0.000 1.203 97 I CA 1.780 63.134 61.300 0.090 0.000 1.433 97 I CB 0.132 38.157 38.000 0.041 0.000 1.354 97 I HN 1.057 nan 8.210 nan 0.000 0.579 98 G N 4.075 112.959 108.800 0.141 0.000 2.199 98 G HA2 -0.276 3.677 3.960 -0.013 0.000 0.254 98 G HA3 -0.276 3.677 3.960 -0.013 0.000 0.254 98 G C 0.217 175.285 174.900 0.279 0.000 0.982 98 G CA 0.041 45.241 45.100 0.168 0.000 0.632 98 G HN 0.689 nan 8.290 nan 0.000 0.529 99 E N 0.917 121.246 120.200 0.217 0.000 2.331 99 E HA 0.447 4.789 4.350 -0.013 0.000 0.272 99 E C 0.326 176.968 176.600 0.070 0.000 1.036 99 E CA -0.470 56.025 56.400 0.158 0.000 0.864 99 E CB 0.467 30.219 29.700 0.087 0.000 1.035 99 E HN 0.421 nan 8.360 nan 0.000 0.408 100 E N 3.821 123.932 120.200 -0.148 0.000 2.354 100 E HA 0.133 4.475 4.350 -0.013 0.000 0.269 100 E C -0.720 175.685 176.600 -0.325 0.000 1.036 100 E CA -0.327 55.660 56.400 -0.688 0.000 0.876 100 E CB 0.679 29.839 29.700 -0.900 0.000 1.009 100 E HN 0.437 nan 8.360 nan 0.000 0.416 101 I N 4.466 124.867 120.570 -0.282 0.000 2.315 101 I HA 0.201 4.364 4.170 -0.013 0.000 0.291 101 I C 0.057 176.190 176.117 0.026 0.000 1.006 101 I CA -0.431 60.821 61.300 -0.080 0.000 1.265 101 I CB 1.253 39.274 38.000 0.036 0.000 1.387 101 I HN 0.533 nan 8.210 nan 0.000 0.475 102 T N 4.808 119.341 114.554 -0.035 0.000 2.924 102 T HA 0.822 5.165 4.350 -0.013 0.000 0.291 102 T C -0.273 174.388 174.700 -0.065 0.000 1.045 102 T CA -0.747 61.333 62.100 -0.033 0.000 1.015 102 T CB 2.362 71.151 68.868 -0.132 0.000 1.103 102 T HN 0.518 nan 8.240 nan 0.000 0.496 103 I N -1.827 118.715 120.570 -0.047 0.000 3.445 103 I HA 0.851 5.013 4.170 -0.013 0.000 0.303 103 I C -0.559 175.530 176.117 -0.046 0.000 1.129 103 I CA -1.232 60.056 61.300 -0.020 0.000 0.989 103 I CB 2.058 40.064 38.000 0.011 0.000 1.314 103 I HN 0.653 nan 8.210 nan 0.000 0.488 104 S N 0.164 115.939 115.700 0.125 0.000 2.474 104 S HA 0.444 4.907 4.470 -0.013 0.000 0.321 104 S C 0.094 175.005 174.600 0.517 0.000 1.080 104 S CA -0.542 57.785 58.200 0.212 0.000 1.106 104 S CB 0.404 63.698 63.200 0.157 0.000 0.984 104 S HN 0.558 nan 8.310 nan 0.000 0.464 105 Y N 3.546 124.125 120.300 0.464 0.000 2.509 105 Y HA 0.263 4.808 4.550 -0.009 0.000 0.293 105 Y C 1.727 177.719 175.900 0.154 0.000 1.133 105 Y CA 0.142 58.293 58.100 0.086 0.000 1.283 105 Y CB -0.846 37.349 38.460 -0.441 0.000 1.001 105 Y HN 0.974 nan 8.280 nan 0.000 0.555 106 G N 0.141 109.196 108.800 0.424 0.000 2.697 106 G HA2 -0.182 3.771 3.960 -0.013 0.000 0.686 106 G HA3 -0.182 3.771 3.960 -0.013 0.000 0.686 106 G C -0.158 174.941 174.900 0.330 0.000 1.179 106 G CA -0.341 44.945 45.100 0.311 0.000 0.765 106 G HN 0.086 nan 8.290 nan 0.000 0.649 107 D N 0.406 120.960 120.400 0.256 0.000 2.104 107 D HA -0.058 4.574 4.640 -0.013 0.000 0.194 107 D C 2.026 178.463 176.300 0.228 0.000 0.994 107 D CA 1.630 55.776 54.000 0.244 0.000 0.830 107 D CB -0.025 40.868 40.800 0.155 0.000 0.959 107 D HN 0.501 nan 8.370 nan 0.000 0.452 108 D N -0.544 119.950 120.400 0.156 0.000 2.182 108 D HA -0.189 4.443 4.640 -0.013 0.000 0.201 108 D C 1.856 178.186 176.300 0.050 0.000 0.986 108 D CA 0.561 54.615 54.000 0.091 0.000 0.847 108 D CB -0.470 40.364 40.800 0.056 0.000 0.942 108 D HN 0.342 nan 8.370 nan 0.000 0.467 109 Y N -0.322 119.929 120.300 -0.083 0.000 2.114 109 Y HA -0.274 4.268 4.550 -0.014 0.000 0.282 109 Y C 1.918 177.565 175.900 -0.421 0.000 1.165 109 Y CA 1.804 59.725 58.100 -0.299 0.000 1.148 109 Y CB -0.356 37.864 38.460 -0.400 0.000 0.972 109 Y HN -0.012 nan 8.280 nan 0.000 0.504 110 W N -0.383 121.002 121.300 0.141 0.000 2.481 110 W HA -0.005 4.655 4.660 -0.001 0.000 0.293 110 W C 2.190 178.697 176.519 -0.020 0.000 1.201 110 W CA 0.722 58.090 57.345 0.039 0.000 1.328 110 W CB -0.571 28.892 29.460 0.006 0.000 1.112 110 W HN -0.048 nan 8.180 nan 0.000 0.546 111 L N 0.584 121.922 121.223 0.191 0.000 2.079 111 L HA -0.230 4.102 4.340 -0.013 0.000 0.210 111 L C 2.497 179.381 176.870 0.024 0.000 1.081 111 L CA 1.743 56.643 54.840 0.100 0.000 0.752 111 L CB -1.068 41.040 42.059 0.082 0.000 0.896 111 L HN 0.034 nan 8.230 nan 0.000 0.433 112 S N -0.607 115.069 115.700 -0.039 0.000 2.607 112 S HA -0.027 4.436 4.470 -0.013 0.000 0.224 112 S C 1.160 175.680 174.600 -0.133 0.000 0.969 112 S CA 0.099 58.242 58.200 -0.095 0.000 0.927 112 S CB -0.109 63.004 63.200 -0.145 0.000 0.772 112 S HN 0.402 nan 8.310 nan 0.000 0.533 113 R N 1.495 121.921 120.500 -0.124 0.000 2.835 113 R HA 0.282 4.615 4.340 -0.013 0.000 0.290 113 R C -2.104 174.196 176.300 -0.001 0.000 1.410 113 R CA -1.583 54.444 56.100 -0.122 0.000 1.590 113 R CB 0.846 30.988 30.300 -0.264 0.000 1.288 113 R HN 0.309 nan 8.270 nan 0.000 0.637 114 P HA -0.230 nan 4.420 nan 0.000 0.219 114 P C 1.289 178.613 177.300 0.039 0.000 1.146 114 P CA 1.352 64.475 63.100 0.038 0.000 0.808 114 P CB 0.291 32.003 31.700 0.020 0.000 0.779 115 R N -0.422 120.090 120.500 0.020 0.000 2.236 115 R HA 0.073 4.405 4.340 -0.013 0.000 0.208 115 R C 1.287 177.614 176.300 0.044 0.000 1.036 115 R CA 0.532 56.645 56.100 0.022 0.000 1.001 115 R CB -1.550 28.752 30.300 0.003 0.000 0.896 115 R HN 0.214 nan 8.270 nan 0.000 0.464 116 L N 2.252 123.516 121.223 0.069 0.000 2.292 116 L HA 0.396 4.728 4.340 -0.013 0.000 0.284 116 L C 0.276 177.263 176.870 0.196 0.000 1.065 116 L CA -0.160 54.757 54.840 0.129 0.000 0.806 116 L CB 1.861 43.998 42.059 0.131 0.000 1.175 116 L HN 0.359 nan 8.230 nan 0.000 0.431 117 T N 2.089 116.738 114.554 0.158 0.000 2.767 117 T HA 0.328 4.670 4.350 -0.013 0.000 0.288 117 T C -0.207 174.544 174.700 0.085 0.000 0.963 117 T CA -0.688 61.474 62.100 0.102 0.000 1.019 117 T CB 0.956 69.853 68.868 0.048 0.000 0.923 117 T HN 0.706 nan 8.240 nan 0.000 0.468 118 Q N 3.206 122.957 119.800 -0.082 0.000 2.279 118 Q HA 0.240 4.573 4.340 -0.013 0.000 0.256 118 Q C -0.453 175.396 176.000 -0.251 0.000 0.937 118 Q CA -0.649 54.909 55.803 -0.409 0.000 0.933 118 Q CB 0.534 28.761 28.738 -0.852 0.000 1.189 118 Q HN 0.673 nan 8.270 nan 0.000 0.417 119 N N 0.000 118.583 118.700 -0.195 0.000 1.763 119 N HA 0.000 4.732 4.740 -0.013 0.000 0.220 119 N CA 0.000 52.979 53.050 -0.119 0.000 0.885 119 N CB 0.000 38.459 38.487 -0.047 0.000 1.341 119 N HN 0.000 nan 8.380 nan 0.000 0.667