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 2pwo_1_A DATA FIRST_RESID 2 DATA SEQUENCE IVQNLQGQMV HQAISPRTLN AWVKVVEEKA FSPEVIPMFS ALSEGATPQD DATA SEQUENCE LNTMLNTVGG HQAAMQMLKE TINEEAAEWD RLHPVHAGPI EPGQMREPRG DATA SEQUENCE SDIAGTTSTL QEQIGWMTHN PPIPVGEIYK RWIILGLNKI VRMY 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.083 176.117 -0.057 0.000 1.063 2 I CA 0.000 61.271 61.300 -0.049 0.000 1.566 2 I CB 0.000 37.990 38.000 -0.017 0.000 1.214 3 V N 5.579 125.460 119.914 -0.055 0.000 3.049 3 V HA 0.377 4.503 4.120 0.009 0.000 0.309 3 V C -0.664 175.412 176.094 -0.031 0.000 1.148 3 V CA -0.583 61.689 62.300 -0.047 0.000 0.990 3 V CB 2.085 33.871 31.823 -0.060 0.000 1.039 3 V HN 0.745 nan 8.190 nan 0.000 0.430 4 Q N 2.787 122.572 119.800 -0.024 0.000 2.279 4 Q HA 0.303 4.649 4.340 0.009 0.000 0.256 4 Q C -0.070 175.921 176.000 -0.016 0.000 0.937 4 Q CA -0.460 55.333 55.803 -0.017 0.000 0.933 4 Q CB 0.952 29.682 28.738 -0.014 0.000 1.189 4 Q HN 0.891 nan 8.270 nan 0.000 0.417 5 N N 2.624 121.317 118.700 -0.012 0.000 2.364 5 N HA -0.012 4.734 4.740 0.009 0.000 0.264 5 N C 0.439 175.944 175.510 -0.009 0.000 1.263 5 N CA -0.399 52.645 53.050 -0.011 0.000 0.959 5 N CB 0.303 38.785 38.487 -0.008 0.000 1.204 5 N HN 0.552 nan 8.380 nan 0.000 0.550 6 L N -1.018 120.200 121.223 -0.008 0.000 2.187 6 L HA -0.099 4.246 4.340 0.009 0.000 0.213 6 L C 1.792 178.659 176.870 -0.006 0.000 1.100 6 L CA 1.706 56.542 54.840 -0.007 0.000 0.765 6 L CB -0.939 41.116 42.059 -0.006 0.000 0.904 6 L HN 0.574 nan 8.230 nan 0.000 0.437 7 Q N -0.522 119.274 119.800 -0.006 0.000 2.482 7 Q HA 0.242 4.587 4.340 0.009 0.000 0.209 7 Q C 1.552 177.549 176.000 -0.006 0.000 0.961 7 Q CA 0.724 56.523 55.803 -0.006 0.000 0.945 7 Q CB -0.164 28.571 28.738 -0.005 0.000 1.012 7 Q HN 0.435 nan 8.270 nan 0.000 0.515 8 G N 0.321 109.117 108.800 -0.006 0.000 2.159 8 G HA2 -0.308 3.657 3.960 0.009 0.000 0.256 8 G HA3 -0.308 3.657 3.960 0.009 0.000 0.256 8 G C -0.064 174.832 174.900 -0.006 0.000 0.977 8 G CA 0.400 45.496 45.100 -0.006 0.000 0.652 8 G HN 0.453 nan 8.290 nan 0.000 0.531 9 Q N -0.110 119.686 119.800 -0.006 0.000 2.266 9 Q HA 0.772 5.118 4.340 0.009 0.000 0.261 9 Q C -0.084 175.913 176.000 -0.005 0.000 0.985 9 Q CA -1.243 54.557 55.803 -0.005 0.000 0.873 9 Q CB 1.290 30.026 28.738 -0.004 0.000 1.306 9 Q HN 0.104 nan 8.270 nan 0.000 0.447 10 M N 3.350 122.948 119.600 -0.004 0.000 2.105 10 M HA 0.290 4.775 4.480 0.009 0.000 0.350 10 M C -0.175 176.127 176.300 0.003 0.000 1.308 10 M CA -0.479 54.819 55.300 -0.004 0.000 1.108 10 M CB 0.229 32.827 32.600 -0.004 0.000 1.622 10 M HN 0.672 nan 8.290 nan 0.000 0.468 11 V N 0.665 120.581 119.914 0.004 0.000 3.158 11 V HA 0.616 4.741 4.120 0.009 0.000 0.311 11 V C -0.466 175.648 176.094 0.033 0.000 1.181 11 V CA -1.130 61.186 62.300 0.026 0.000 1.054 11 V CB 1.704 33.541 31.823 0.023 0.000 1.085 11 V HN 0.876 nan 8.190 nan 0.000 0.446 12 H N 1.819 120.877 119.070 -0.020 0.000 2.764 12 H HA 0.535 5.096 4.556 0.008 0.000 0.341 12 H C -0.032 175.285 175.328 -0.020 0.000 1.072 12 H CA 0.747 56.782 56.048 -0.021 0.000 1.444 12 H CB 0.894 30.642 29.762 -0.023 0.000 1.458 12 H HN 0.940 nan 8.280 nan 0.000 0.572 13 Q N 3.923 123.260 119.800 -0.771 0.000 2.365 13 Q HA 0.681 5.026 4.340 0.009 0.000 0.269 13 Q C -1.008 174.495 176.000 -0.829 0.000 1.061 13 Q CA -1.190 54.240 55.803 -0.622 0.000 0.816 13 Q CB 2.103 30.680 28.738 -0.267 0.000 1.325 13 Q HN 0.801 nan 8.270 nan 0.000 0.446 14 A N 2.986 125.551 122.820 -0.425 0.000 2.429 14 A HA 0.228 4.553 4.320 0.009 0.000 0.242 14 A C 0.119 177.645 177.584 -0.097 0.000 1.088 14 A CA -0.639 51.318 52.037 -0.133 0.000 0.784 14 A CB 0.087 19.085 19.000 -0.005 0.000 1.038 14 A HN 0.938 nan 8.150 nan 0.000 0.501 15 I N 1.220 121.776 120.570 -0.024 0.000 2.826 15 I HA 0.047 4.222 4.170 0.009 0.000 0.295 15 I C 0.945 177.048 176.117 -0.025 0.000 1.213 15 I CA 0.485 61.767 61.300 -0.030 0.000 1.436 15 I CB 0.393 38.380 38.000 -0.022 0.000 1.348 15 I HN 0.787 nan 8.210 nan 0.000 0.570 16 S N 6.890 122.573 115.700 -0.029 0.000 2.652 16 S HA 0.468 4.943 4.470 0.009 0.000 0.270 16 S C -1.797 172.805 174.600 0.003 0.000 1.243 16 S CA -1.112 57.075 58.200 -0.021 0.000 0.999 16 S CB 1.323 64.506 63.200 -0.028 0.000 0.973 16 S HN 0.516 nan 8.310 nan 0.000 0.544 17 P HA -0.089 nan 4.420 nan 0.000 0.216 17 P C 1.496 178.811 177.300 0.025 0.000 1.153 17 P CA 1.300 64.411 63.100 0.019 0.000 0.858 17 P CB 0.027 31.734 31.700 0.011 0.000 0.789 18 R N -1.140 119.368 120.500 0.015 0.000 2.091 18 R HA -0.094 4.251 4.340 0.009 0.000 0.238 18 R C 2.258 178.577 176.300 0.032 0.000 1.136 18 R CA 2.010 58.121 56.100 0.019 0.000 0.959 18 R CB -1.214 29.090 30.300 0.007 0.000 0.856 18 R HN 0.211 nan 8.270 nan 0.000 0.437 19 T N 1.351 115.920 114.554 0.026 0.000 2.708 19 T HA -0.083 4.273 4.350 0.009 0.000 0.266 19 T C 1.840 176.598 174.700 0.097 0.000 1.037 19 T CA 1.069 63.191 62.100 0.037 0.000 1.146 19 T CB -0.133 68.732 68.868 -0.005 0.000 0.865 19 T HN 0.122 nan 8.240 nan 0.000 0.435 20 L N 1.474 122.755 121.223 0.096 0.000 2.083 20 L HA -0.108 4.237 4.340 0.009 0.000 0.209 20 L C 2.740 179.710 176.870 0.166 0.000 1.083 20 L CA 1.094 56.035 54.840 0.169 0.000 0.752 20 L CB -0.656 41.482 42.059 0.131 0.000 0.899 20 L HN 0.372 nan 8.230 nan 0.000 0.433 21 N N 0.571 119.328 118.700 0.096 0.000 2.120 21 N HA -0.207 4.538 4.740 0.009 0.000 0.188 21 N C 1.855 177.406 175.510 0.068 0.000 1.024 21 N CA 1.536 54.625 53.050 0.064 0.000 0.852 21 N CB 0.145 38.656 38.487 0.039 0.000 1.003 21 N HN 0.325 nan 8.380 nan 0.000 0.424 22 A N 1.368 124.242 122.820 0.090 0.000 1.902 22 A HA -0.168 4.157 4.320 0.009 0.000 0.217 22 A C 2.078 179.754 177.584 0.153 0.000 1.181 22 A CA 1.055 53.148 52.037 0.093 0.000 0.623 22 A CB -1.440 17.613 19.000 0.088 0.000 0.818 22 A HN 0.734 nan 8.150 nan 0.000 0.443 23 W N 1.433 122.733 121.300 0.001 0.000 2.335 23 W HA -0.248 4.418 4.660 0.009 0.000 0.311 23 W C 1.946 178.469 176.519 0.007 0.000 1.213 23 W CA 2.726 60.081 57.345 0.016 0.000 1.274 23 W CB -0.109 29.372 29.460 0.035 0.000 1.148 23 W HN 0.336 nan 8.180 nan 0.000 0.498 24 V N -0.356 119.491 119.914 -0.112 0.000 2.626 24 V HA -0.221 3.904 4.120 0.009 0.000 0.252 24 V C 2.032 177.987 176.094 -0.232 0.000 1.067 24 V CA 2.092 64.236 62.300 -0.260 0.000 1.081 24 V CB -0.907 30.858 31.823 -0.097 0.000 0.686 24 V HN 0.103 nan 8.190 nan 0.000 0.468 25 K N 0.405 120.725 120.400 -0.134 0.000 2.103 25 K HA 0.043 4.368 4.320 0.009 0.000 0.204 25 K C 2.170 178.676 176.600 -0.157 0.000 1.052 25 K CA 1.343 57.562 56.287 -0.114 0.000 0.945 25 K CB -0.339 32.130 32.500 -0.051 0.000 0.722 25 K HN 0.433 nan 8.250 nan 0.000 0.443 26 V N 1.078 120.890 119.914 -0.170 0.000 2.295 26 V HA -0.238 3.887 4.120 0.009 0.000 0.246 26 V C 2.240 178.096 176.094 -0.397 0.000 1.049 26 V CA 1.535 63.715 62.300 -0.200 0.000 1.024 26 V CB -0.327 31.461 31.823 -0.057 0.000 0.648 26 V HN 0.080 nan 8.190 nan 0.000 0.447 27 V N -0.168 119.343 119.914 -0.671 0.000 2.324 27 V HA -0.332 3.793 4.120 0.009 0.000 0.250 27 V C 2.419 178.239 176.094 -0.457 0.000 1.060 27 V CA 2.317 64.165 62.300 -0.754 0.000 1.042 27 V CB -0.707 30.591 31.823 -0.874 0.000 0.650 27 V HN 0.623 nan 8.190 nan 0.000 0.450 28 E N -0.484 119.529 120.200 -0.313 0.000 2.085 28 E HA -0.285 4.070 4.350 0.009 0.000 0.194 28 E C 2.288 178.793 176.600 -0.157 0.000 0.994 28 E CA 1.711 58.000 56.400 -0.186 0.000 0.801 28 E CB -0.067 29.550 29.700 -0.138 0.000 0.743 28 E HN 0.694 nan 8.360 nan 0.000 0.453 29 E N -0.127 119.971 120.200 -0.170 0.000 2.216 29 E HA -0.037 4.319 4.350 0.009 0.000 0.192 29 E C 1.256 177.771 176.600 -0.142 0.000 0.973 29 E CA 0.599 56.924 56.400 -0.124 0.000 0.851 29 E CB 0.387 30.030 29.700 -0.095 0.000 0.804 29 E HN -0.024 nan 8.360 nan 0.000 0.477 30 K N -0.602 119.664 120.400 -0.223 0.000 2.491 30 K HA 0.304 4.630 4.320 0.009 0.000 0.211 30 K C -0.235 176.118 176.600 -0.412 0.000 1.210 30 K CA 0.040 56.190 56.287 -0.228 0.000 1.003 30 K CB 1.540 33.948 32.500 -0.154 0.000 1.009 30 K HN -0.050 nan 8.250 nan 0.000 0.577 31 A N 1.120 123.525 122.820 -0.692 0.000 2.492 31 A HA 0.265 4.591 4.320 0.009 0.000 0.254 31 A C -0.493 176.269 177.584 -1.369 0.000 1.091 31 A CA 0.399 51.575 52.037 -1.435 0.000 0.768 31 A CB -0.291 17.420 19.000 -2.148 0.000 1.028 31 A HN 0.210 nan 8.150 nan 0.000 0.498 32 F N 2.300 121.425 119.950 -1.376 0.000 2.739 32 F HA 0.189 4.720 4.527 0.007 0.000 0.345 32 F C 1.270 176.807 175.800 -0.438 0.000 1.373 32 F CA -0.097 57.411 58.000 -0.820 0.000 1.160 32 F CB 0.370 38.923 39.000 -0.744 0.000 1.137 32 F HN 0.606 nan 8.300 nan 0.000 0.524 33 S N -0.306 115.288 115.700 -0.177 0.000 2.576 33 S HA 0.143 4.618 4.470 0.009 0.000 0.272 33 S C -1.582 173.043 174.600 0.041 0.000 1.352 33 S CA -0.896 57.315 58.200 0.017 0.000 1.021 33 S CB 0.989 64.194 63.200 0.008 0.000 0.887 33 S HN 0.093 nan 8.310 nan 0.000 0.542 34 P HA -0.153 nan 4.420 nan 0.000 0.217 34 P C 1.091 178.426 177.300 0.058 0.000 1.148 34 P CA 1.517 64.655 63.100 0.064 0.000 0.834 34 P CB -0.065 31.670 31.700 0.058 0.000 0.783 35 E N -0.902 119.323 120.200 0.041 0.000 2.267 35 E HA -0.128 4.227 4.350 0.009 0.000 0.197 35 E C 1.881 178.516 176.600 0.058 0.000 0.998 35 E CA 0.492 56.915 56.400 0.039 0.000 0.830 35 E CB -0.568 29.142 29.700 0.017 0.000 0.751 35 E HN 0.057 nan 8.360 nan 0.000 0.491 36 V N 0.940 120.888 119.914 0.058 0.000 2.626 36 V HA -0.209 3.916 4.120 0.009 0.000 0.252 36 V C 1.810 178.039 176.094 0.225 0.000 1.067 36 V CA 1.258 63.624 62.300 0.111 0.000 1.081 36 V CB -0.154 31.708 31.823 0.066 0.000 0.686 36 V HN 0.263 nan 8.190 nan 0.000 0.468 37 I N 0.377 121.054 120.570 0.178 0.000 2.233 37 I HA -0.092 4.083 4.170 0.009 0.000 0.243 37 I C -0.167 176.076 176.117 0.210 0.000 1.093 37 I CA 1.328 62.753 61.300 0.207 0.000 1.380 37 I CB -1.647 36.432 38.000 0.133 0.000 1.067 37 I HN 0.348 nan 8.210 nan 0.000 0.413 38 P HA -0.155 nan 4.420 nan 0.000 0.218 38 P C 1.802 179.165 177.300 0.105 0.000 1.148 38 P CA 1.401 64.561 63.100 0.100 0.000 0.822 38 P CB -0.011 31.731 31.700 0.070 0.000 0.784 39 M N -2.454 117.239 119.600 0.156 0.000 2.193 39 M HA -0.034 4.452 4.480 0.009 0.000 0.265 39 M C 2.047 178.469 176.300 0.203 0.000 1.071 39 M CA 1.369 56.771 55.300 0.169 0.000 1.140 39 M CB -1.732 30.989 32.600 0.201 0.000 1.369 39 M HN -0.047 nan 8.290 nan 0.000 0.423 40 F N 1.160 121.209 119.950 0.165 0.000 2.095 40 F HA -0.242 4.290 4.527 0.008 0.000 0.298 40 F C 2.792 178.527 175.800 -0.107 0.000 1.104 40 F CA 2.032 60.023 58.000 -0.014 0.000 1.232 40 F CB -0.573 38.439 39.000 0.020 0.000 0.987 40 F HN 0.182 nan 8.300 nan 0.000 0.475 41 S N 0.080 115.712 115.700 -0.114 0.000 2.359 41 S HA -0.195 4.280 4.470 0.009 0.000 0.224 41 S C 2.274 176.717 174.600 -0.262 0.000 1.035 41 S CA 1.474 59.541 58.200 -0.221 0.000 1.018 41 S CB -0.897 62.297 63.200 -0.010 0.000 0.876 41 S HN 0.553 nan 8.310 nan 0.000 0.448 42 A N 1.085 123.816 122.820 -0.148 0.000 1.897 42 A HA 0.198 4.523 4.320 0.009 0.000 0.215 42 A C 2.220 179.703 177.584 -0.169 0.000 1.181 42 A CA 1.135 53.099 52.037 -0.122 0.000 0.620 42 A CB -0.703 18.268 19.000 -0.049 0.000 0.821 42 A HN 0.571 nan 8.150 nan 0.000 0.443 43 L N 0.574 121.679 121.223 -0.197 0.000 2.201 43 L HA -0.107 4.238 4.340 0.009 0.000 0.212 43 L C 2.370 179.039 176.870 -0.335 0.000 1.105 43 L CA 1.366 56.087 54.840 -0.199 0.000 0.775 43 L CB -0.237 41.761 42.059 -0.103 0.000 0.913 43 L HN 0.562 nan 8.230 nan 0.000 0.440 44 S N -1.603 113.767 115.700 -0.550 0.000 2.634 44 S HA -0.008 4.468 4.470 0.009 0.000 0.221 44 S C 0.592 174.980 174.600 -0.354 0.000 0.952 44 S CA -0.484 57.374 58.200 -0.570 0.000 0.930 44 S CB -0.361 62.231 63.200 -1.013 0.000 0.780 44 S HN 0.345 nan 8.310 nan 0.000 0.498 45 E N 1.318 121.363 120.200 -0.259 0.000 2.558 45 E HA 0.324 4.679 4.350 0.009 0.000 0.255 45 E C 1.289 177.818 176.600 -0.119 0.000 0.968 45 E CA 0.946 57.247 56.400 -0.165 0.000 0.939 45 E CB -0.439 29.192 29.700 -0.116 0.000 0.921 45 E HN 0.503 nan 8.360 nan 0.000 0.477 46 G N 2.638 111.382 108.800 -0.093 0.000 2.189 46 G HA2 -0.353 3.612 3.960 0.009 0.000 0.267 46 G HA3 -0.353 3.612 3.960 0.009 0.000 0.267 46 G C 0.347 175.228 174.900 -0.032 0.000 0.975 46 G CA 0.142 45.213 45.100 -0.048 0.000 0.644 46 G HN 0.905 nan 8.290 nan 0.000 0.537 47 A N 0.641 123.413 122.820 -0.080 0.000 2.498 47 A HA 0.619 4.944 4.320 0.009 0.000 0.239 47 A C 1.139 178.698 177.584 -0.041 0.000 1.068 47 A CA 1.231 53.233 52.037 -0.059 0.000 0.766 47 A CB 0.123 19.040 19.000 -0.138 0.000 1.003 47 A HN 1.789 nan 8.150 nan 0.000 0.497 48 T N 0.469 115.014 114.554 -0.014 0.000 2.816 48 T HA 0.392 4.747 4.350 0.009 0.000 0.282 48 T C -1.891 172.821 174.700 0.021 0.000 0.993 48 T CA -1.251 60.826 62.100 -0.038 0.000 0.994 48 T CB 0.534 69.350 68.868 -0.087 0.000 1.025 48 T HN 0.324 nan 8.240 nan 0.000 0.529 49 P HA -0.138 nan 4.420 nan 0.000 0.216 49 P C 1.817 179.201 177.300 0.140 0.000 1.150 49 P CA 1.298 64.488 63.100 0.149 0.000 0.843 49 P CB -0.004 31.688 31.700 -0.013 0.000 0.787 50 Q N -0.749 119.092 119.800 0.068 0.000 2.084 50 Q HA -0.186 4.159 4.340 0.009 0.000 0.202 50 Q C 1.690 177.735 176.000 0.074 0.000 0.978 50 Q CA 1.365 57.210 55.803 0.070 0.000 0.844 50 Q CB -0.631 28.137 28.738 0.051 0.000 0.898 50 Q HN 0.354 nan 8.270 nan 0.000 0.426 51 D N 0.680 121.115 120.400 0.058 0.000 2.117 51 D HA -0.105 4.540 4.640 0.009 0.000 0.198 51 D C 2.019 178.318 176.300 -0.001 0.000 0.982 51 D CA 0.841 54.858 54.000 0.029 0.000 0.828 51 D CB -0.117 40.690 40.800 0.012 0.000 0.967 51 D HN 0.199 nan 8.370 nan 0.000 0.464 52 L N 0.605 121.834 121.223 0.009 0.000 2.083 52 L HA -0.155 4.190 4.340 0.009 0.000 0.209 52 L C 1.915 178.802 176.870 0.028 0.000 1.083 52 L CA 1.067 55.888 54.840 -0.033 0.000 0.752 52 L CB -0.402 41.601 42.059 -0.094 0.000 0.899 52 L HN 0.011 nan 8.230 nan 0.000 0.433 53 N N -1.290 117.490 118.700 0.133 0.000 2.244 53 N HA -0.146 4.599 4.740 0.009 0.000 0.183 53 N C 1.626 177.202 175.510 0.110 0.000 1.016 53 N CA 1.392 54.530 53.050 0.147 0.000 0.866 53 N CB -0.004 38.586 38.487 0.171 0.000 0.980 53 N HN 0.222 nan 8.380 nan 0.000 0.430 54 T N 1.018 115.624 114.554 0.087 0.000 2.708 54 T HA -0.104 4.251 4.350 0.009 0.000 0.266 54 T C 1.897 176.673 174.700 0.127 0.000 1.037 54 T CA 1.061 63.218 62.100 0.094 0.000 1.146 54 T CB -0.138 68.772 68.868 0.070 0.000 0.865 54 T HN 0.220 nan 8.240 nan 0.000 0.435 55 M N 0.470 120.106 119.600 0.060 0.000 2.108 55 M HA -0.035 4.451 4.480 0.009 0.000 0.261 55 M C 2.210 178.718 176.300 0.346 0.000 1.066 55 M CA 1.603 56.938 55.300 0.058 0.000 1.107 55 M CB -0.629 31.744 32.600 -0.378 0.000 1.356 55 M HN 0.197 nan 8.290 nan 0.000 0.406 56 L N -0.332 121.009 121.223 0.197 0.000 2.093 56 L HA -0.174 4.171 4.340 0.009 0.000 0.208 56 L C 1.258 178.268 176.870 0.232 0.000 1.085 56 L CA 1.135 56.105 54.840 0.215 0.000 0.755 56 L CB -0.624 41.495 42.059 0.101 0.000 0.904 56 L HN 0.340 nan 8.230 nan 0.000 0.435 57 N N -1.265 117.551 118.700 0.194 0.000 2.383 57 N HA -0.052 4.693 4.740 0.009 0.000 0.192 57 N C 1.024 176.636 175.510 0.170 0.000 1.141 57 N CA 0.639 53.786 53.050 0.161 0.000 0.851 57 N CB 0.263 38.824 38.487 0.123 0.000 0.976 57 N HN 0.282 nan 8.380 nan 0.000 0.465 58 T N -3.324 111.372 114.554 0.238 0.000 3.105 58 T HA 0.214 4.569 4.350 0.009 0.000 0.253 58 T C 0.378 175.162 174.700 0.141 0.000 1.047 58 T CA -0.285 61.932 62.100 0.196 0.000 0.944 58 T CB -0.108 68.901 68.868 0.236 0.000 1.016 58 T HN -0.243 nan 8.240 nan 0.000 0.544 59 V N 2.393 122.413 119.914 0.177 0.000 2.427 59 V HA 0.577 4.702 4.120 0.009 0.000 0.268 59 V C 1.078 177.241 176.094 0.115 0.000 1.046 59 V CA -0.635 61.735 62.300 0.118 0.000 0.970 59 V CB 0.571 32.543 31.823 0.248 0.000 1.001 59 V HN 0.585 nan 8.190 nan 0.000 0.476 60 G N 3.380 112.218 108.800 0.063 0.000 2.338 60 G HA2 0.588 4.553 3.960 0.009 0.000 0.298 60 G HA3 0.588 4.553 3.960 0.009 0.000 0.298 60 G C 0.431 175.369 174.900 0.064 0.000 1.140 60 G CA 0.483 45.613 45.100 0.050 0.000 0.860 60 G HN 1.400 nan 8.290 nan 0.000 0.470 61 G N 1.960 110.782 108.800 0.037 0.000 2.542 61 G HA2 -0.124 3.841 3.960 0.009 0.000 0.235 61 G HA3 -0.124 3.841 3.960 0.009 0.000 0.235 61 G C 0.332 175.291 174.900 0.099 0.000 1.286 61 G CA 0.051 45.128 45.100 -0.038 0.000 0.904 61 G HN 1.786 nan 8.290 nan 0.000 0.577 62 H N 0.089 119.242 119.070 0.138 0.000 2.713 62 H HA -0.167 4.395 4.556 0.010 0.000 0.311 62 H C 2.071 177.514 175.328 0.192 0.000 1.175 62 H CA 1.394 57.588 56.048 0.243 0.000 1.143 62 H CB -1.285 28.710 29.762 0.389 0.000 1.434 62 H HN 0.677 nan 8.280 nan 0.000 0.418 63 Q N -0.276 119.627 119.800 0.171 0.000 2.084 63 Q HA -0.052 4.293 4.340 0.009 0.000 0.202 63 Q C 2.528 178.596 176.000 0.115 0.000 0.978 63 Q CA 1.328 57.205 55.803 0.123 0.000 0.844 63 Q CB -0.113 28.668 28.738 0.072 0.000 0.898 63 Q HN 0.620 nan 8.270 nan 0.000 0.426 64 A N 1.760 124.650 122.820 0.117 0.000 1.883 64 A HA -0.120 4.205 4.320 0.009 0.000 0.217 64 A C 2.446 180.089 177.584 0.098 0.000 1.186 64 A CA 2.055 54.146 52.037 0.091 0.000 0.624 64 A CB -0.789 18.253 19.000 0.070 0.000 0.822 64 A HN 0.403 nan 8.150 nan 0.000 0.444 65 A N -1.117 121.804 122.820 0.169 0.000 1.902 65 A HA -0.113 4.212 4.320 0.009 0.000 0.217 65 A C 2.108 179.675 177.584 -0.029 0.000 1.181 65 A CA 2.052 54.138 52.037 0.081 0.000 0.623 65 A CB -0.444 18.647 19.000 0.152 0.000 0.818 65 A HN 0.426 nan 8.150 nan 0.000 0.443 66 M N -0.978 118.650 119.600 0.047 0.000 2.319 66 M HA -0.063 4.422 4.480 0.009 0.000 0.265 66 M C 2.102 178.411 176.300 0.015 0.000 1.068 66 M CA 1.469 56.779 55.300 0.018 0.000 1.118 66 M CB -1.156 31.499 32.600 0.093 0.000 1.395 66 M HN 0.587 nan 8.290 nan 0.000 0.435 67 Q N 0.532 120.350 119.800 0.030 0.000 2.079 67 Q HA -0.064 4.281 4.340 0.009 0.000 0.200 67 Q C 2.074 178.076 176.000 0.003 0.000 0.974 67 Q CA 1.612 57.428 55.803 0.022 0.000 0.840 67 Q CB -0.334 28.420 28.738 0.027 0.000 0.898 67 Q HN 0.488 nan 8.270 nan 0.000 0.430 68 M N -0.900 118.695 119.600 -0.007 0.000 2.108 68 M HA -0.166 4.319 4.480 0.009 0.000 0.261 68 M C 1.454 177.730 176.300 -0.039 0.000 1.066 68 M CA 1.199 56.485 55.300 -0.023 0.000 1.107 68 M CB -0.143 32.441 32.600 -0.028 0.000 1.356 68 M HN 0.388 nan 8.290 nan 0.000 0.406 69 L N 0.683 121.867 121.223 -0.064 0.000 2.046 69 L HA -0.213 4.132 4.340 0.009 0.000 0.208 69 L C 2.301 179.165 176.870 -0.009 0.000 1.077 69 L CA 1.956 56.754 54.840 -0.070 0.000 0.747 69 L CB -0.999 40.988 42.059 -0.120 0.000 0.896 69 L HN 0.353 nan 8.230 nan 0.000 0.432 70 K N -0.528 119.877 120.400 0.008 0.000 2.097 70 K HA -0.194 4.131 4.320 0.009 0.000 0.206 70 K C 1.860 178.472 176.600 0.019 0.000 1.049 70 K CA 1.560 57.867 56.287 0.034 0.000 0.933 70 K CB 0.013 32.534 32.500 0.035 0.000 0.717 70 K HN 0.414 nan 8.250 nan 0.000 0.442 71 E N -0.373 119.827 120.200 0.001 0.000 2.077 71 E HA -0.133 4.222 4.350 0.009 0.000 0.193 71 E C 1.921 178.505 176.600 -0.028 0.000 0.989 71 E CA 1.716 58.108 56.400 -0.013 0.000 0.800 71 E CB -0.021 29.671 29.700 -0.014 0.000 0.746 71 E HN 0.295 nan 8.360 nan 0.000 0.452 72 T N 1.182 115.721 114.554 -0.026 0.000 2.708 72 T HA -0.132 4.223 4.350 0.009 0.000 0.266 72 T C 1.950 176.616 174.700 -0.056 0.000 1.037 72 T CA 0.970 63.046 62.100 -0.040 0.000 1.146 72 T CB -0.205 68.648 68.868 -0.025 0.000 0.865 72 T HN 0.097 nan 8.240 nan 0.000 0.435 73 I N 1.533 122.115 120.570 0.020 0.000 2.226 73 I HA -0.206 3.969 4.170 0.009 0.000 0.245 73 I C 2.414 178.489 176.117 -0.069 0.000 1.100 73 I CA 0.973 62.322 61.300 0.081 0.000 1.374 73 I CB -0.381 37.776 38.000 0.262 0.000 1.057 73 I HN 0.166 nan 8.210 nan 0.000 0.413 74 N N 0.547 119.220 118.700 -0.044 0.000 2.166 74 N HA -0.232 4.513 4.740 0.009 0.000 0.186 74 N C 1.805 177.236 175.510 -0.131 0.000 1.019 74 N CA 1.360 54.369 53.050 -0.069 0.000 0.856 74 N CB -0.302 38.164 38.487 -0.034 0.000 0.993 74 N HN 0.395 nan 8.380 nan 0.000 0.426 75 E N 1.234 121.348 120.200 -0.143 0.000 2.072 75 E HA -0.100 4.255 4.350 0.009 0.000 0.190 75 E C 1.473 177.908 176.600 -0.275 0.000 0.982 75 E CA 1.114 57.418 56.400 -0.160 0.000 0.803 75 E CB -0.064 29.566 29.700 -0.117 0.000 0.755 75 E HN 0.158 nan 8.360 nan 0.000 0.453 76 E N 0.259 120.183 120.200 -0.459 0.000 2.150 76 E HA -0.118 4.237 4.350 0.009 0.000 0.193 76 E C 1.963 177.959 176.600 -1.008 0.000 0.985 76 E CA 1.063 56.956 56.400 -0.845 0.000 0.814 76 E CB -0.409 28.398 29.700 -1.488 0.000 0.752 76 E HN 0.399 nan 8.360 nan 0.000 0.466 77 A N 1.488 123.780 122.820 -0.880 0.000 1.902 77 A HA -0.073 4.252 4.320 0.009 0.000 0.217 77 A C 2.426 179.933 177.584 -0.128 0.000 1.181 77 A CA 1.996 53.751 52.037 -0.470 0.000 0.623 77 A CB -0.551 18.343 19.000 -0.177 0.000 0.818 77 A HN 0.266 nan 8.150 nan 0.000 0.443 78 A N -0.509 122.231 122.820 -0.134 0.000 1.902 78 A HA -0.132 4.193 4.320 0.009 0.000 0.217 78 A C 1.953 179.523 177.584 -0.024 0.000 1.181 78 A CA 1.633 53.640 52.037 -0.050 0.000 0.623 78 A CB -0.389 18.575 19.000 -0.061 0.000 0.818 78 A HN 0.463 nan 8.150 nan 0.000 0.443 79 E N -0.975 119.186 120.200 -0.065 0.000 2.106 79 E HA -0.167 4.189 4.350 0.009 0.000 0.192 79 E C 1.831 178.475 176.600 0.074 0.000 0.984 79 E CA 0.644 57.030 56.400 -0.023 0.000 0.806 79 E CB -0.417 29.249 29.700 -0.057 0.000 0.750 79 E HN 0.885 nan 8.360 nan 0.000 0.458 80 W N 2.485 123.755 121.300 -0.050 0.000 2.335 80 W HA -0.219 4.444 4.660 0.004 0.000 0.311 80 W C 1.054 177.665 176.519 0.153 0.000 1.213 80 W CA 1.678 59.096 57.345 0.123 0.000 1.274 80 W CB -0.112 29.429 29.460 0.134 0.000 1.148 80 W HN 0.023 nan 8.180 nan 0.000 0.498 81 D N -0.210 120.330 120.400 0.233 0.000 2.117 81 D HA -0.196 4.449 4.640 0.009 0.000 0.197 81 D C 2.198 178.505 176.300 0.011 0.000 0.987 81 D CA 1.537 55.612 54.000 0.126 0.000 0.829 81 D CB -0.530 40.342 40.800 0.120 0.000 0.961 81 D HN 0.230 nan 8.370 nan 0.000 0.460 82 R N 0.325 120.823 120.500 -0.003 0.000 2.081 82 R HA -0.037 4.309 4.340 0.009 0.000 0.235 82 R C 2.071 178.306 176.300 -0.108 0.000 1.131 82 R CA 0.846 56.919 56.100 -0.046 0.000 0.960 82 R CB -0.134 30.141 30.300 -0.041 0.000 0.856 82 R HN 0.180 nan 8.270 nan 0.000 0.436 83 L N -0.597 120.535 121.223 -0.150 0.000 2.558 83 L HA 0.066 4.411 4.340 0.009 0.000 0.225 83 L C 0.067 176.551 176.870 -0.643 0.000 1.128 83 L CA 0.203 54.850 54.840 -0.322 0.000 0.868 83 L CB 0.208 42.082 42.059 -0.308 0.000 1.006 83 L HN 0.196 nan 8.230 nan 0.000 0.454 84 H N -0.928 117.885 119.070 -0.427 0.000 2.340 84 H HA 0.272 4.832 4.556 0.007 0.000 0.233 84 H C -2.345 172.827 175.328 -0.260 0.000 1.435 84 H CA -1.898 53.880 56.048 -0.450 0.000 1.389 84 H CB 0.089 29.368 29.762 -0.805 0.000 1.491 84 H HN -0.072 nan 8.280 nan 0.000 0.518 85 P HA 0.009 nan 4.420 nan 0.000 0.268 85 P C -0.448 176.782 177.300 -0.116 0.000 1.205 85 P CA -0.172 62.862 63.100 -0.110 0.000 0.771 85 P CB 1.032 32.660 31.700 -0.121 0.000 0.858 86 V N 0.118 119.980 119.914 -0.087 0.000 3.040 86 V HA 0.511 4.636 4.120 0.009 0.000 0.312 86 V C -0.010 176.040 176.094 -0.073 0.000 1.115 86 V CA -0.970 61.267 62.300 -0.104 0.000 0.998 86 V CB 1.456 33.270 31.823 -0.015 0.000 1.042 86 V HN 0.439 nan 8.190 nan 0.000 0.433 87 H N 1.383 120.462 119.070 0.015 0.000 2.730 87 H HA 0.407 4.969 4.556 0.009 0.000 0.376 87 H C 1.579 176.920 175.328 0.022 0.000 1.299 87 H CA 0.469 56.527 56.048 0.016 0.000 1.447 87 H CB 1.158 30.931 29.762 0.018 0.000 1.493 87 H HN 0.981 nan 8.280 nan 0.000 0.619 88 A N 1.066 123.981 122.820 0.158 0.000 1.978 88 A HA 0.042 4.367 4.320 0.009 0.000 0.220 88 A C 1.283 178.920 177.584 0.088 0.000 1.170 88 A CA 1.853 53.945 52.037 0.091 0.000 0.636 88 A CB -0.351 18.684 19.000 0.059 0.000 0.810 88 A HN 0.821 nan 8.150 nan 0.000 0.448 89 G N -2.412 106.451 108.800 0.104 0.000 2.550 89 G HA2 0.484 4.449 3.960 0.009 0.000 0.293 89 G HA3 0.484 4.449 3.960 0.009 0.000 0.293 89 G C -3.323 171.639 174.900 0.104 0.000 1.402 89 G CA -0.535 44.620 45.100 0.092 0.000 0.784 89 G HN -0.002 nan 8.290 nan 0.000 0.482 90 P HA 0.183 nan 4.420 nan 0.000 0.268 90 P C 0.994 178.332 177.300 0.063 0.000 1.204 90 P CA -0.336 62.819 63.100 0.091 0.000 0.768 90 P CB 1.220 32.967 31.700 0.079 0.000 0.842 91 I N 0.639 121.245 120.570 0.059 0.000 2.439 91 I HA 0.001 4.176 4.170 0.009 0.000 0.251 91 I C 0.463 176.590 176.117 0.017 0.000 1.139 91 I CA 1.175 62.482 61.300 0.012 0.000 1.438 91 I CB -0.471 37.511 38.000 -0.030 0.000 1.085 91 I HN 0.125 nan 8.210 nan 0.000 0.427 92 E N 2.109 122.329 120.200 0.034 0.000 2.283 92 E HA 0.191 4.546 4.350 0.009 0.000 0.278 92 E C -1.660 174.957 176.600 0.030 0.000 1.027 92 E CA -1.771 54.647 56.400 0.029 0.000 0.843 92 E CB 0.619 30.341 29.700 0.036 0.000 1.062 92 E HN 0.110 nan 8.360 nan 0.000 0.401 93 P HA -0.194 nan 4.420 nan 0.000 0.209 93 P C 1.088 178.401 177.300 0.021 0.000 1.167 93 P CA 1.610 64.721 63.100 0.018 0.000 0.941 93 P CB 0.107 31.815 31.700 0.013 0.000 0.787 94 G N -1.150 107.662 108.800 0.019 0.000 3.181 94 G HA2 -0.056 3.909 3.960 0.009 0.000 0.219 94 G HA3 -0.056 3.909 3.960 0.009 0.000 0.219 94 G C 0.460 175.374 174.900 0.023 0.000 1.182 94 G CA -0.164 44.946 45.100 0.016 0.000 0.791 94 G HN 0.333 nan 8.290 nan 0.000 0.537 95 Q N 0.309 120.131 119.800 0.037 0.000 2.352 95 Q HA 0.289 4.634 4.340 0.009 0.000 0.260 95 Q C 0.287 176.320 176.000 0.054 0.000 0.976 95 Q CA -0.595 55.240 55.803 0.055 0.000 0.881 95 Q CB 0.515 29.293 28.738 0.067 0.000 1.235 95 Q HN 0.197 nan 8.270 nan 0.000 0.419 96 M N 4.973 124.608 119.600 0.059 0.000 2.303 96 M HA 0.000 4.485 4.480 0.009 0.000 0.350 96 M C 0.252 176.627 176.300 0.126 0.000 1.518 96 M CA 0.306 55.639 55.300 0.055 0.000 1.070 96 M CB 0.225 32.840 32.600 0.024 0.000 1.910 96 M HN 0.599 nan 8.290 nan 0.000 0.458 97 R N 4.180 124.781 120.500 0.169 0.000 2.734 97 R HA 0.119 4.464 4.340 0.009 0.000 0.266 97 R C -0.731 175.768 176.300 0.331 0.000 1.044 97 R CA -0.392 55.840 56.100 0.220 0.000 1.128 97 R CB 0.415 30.837 30.300 0.204 0.000 1.010 97 R HN 0.501 nan 8.270 nan 0.000 0.461 98 E N 3.145 123.444 120.200 0.166 0.000 2.354 98 E HA 0.175 4.530 4.350 0.009 0.000 0.269 98 E C -1.984 174.558 176.600 -0.097 0.000 1.036 98 E CA -1.917 54.501 56.400 0.030 0.000 0.876 98 E CB 0.920 30.632 29.700 0.020 0.000 1.009 98 E HN 0.530 nan 8.360 nan 0.000 0.416 99 P HA 0.203 nan 4.420 nan 0.000 0.280 99 P C -0.129 177.025 177.300 -0.244 0.000 1.244 99 P CA -0.188 62.448 63.100 -0.772 0.000 0.784 99 P CB 1.141 31.846 31.700 -1.657 0.000 0.913 100 R N 1.201 121.618 120.500 -0.139 0.000 2.531 100 R HA 0.422 4.767 4.340 0.009 0.000 0.260 100 R C 2.121 178.378 176.300 -0.072 0.000 1.144 100 R CA 0.102 56.224 56.100 0.037 0.000 1.171 100 R CB -0.182 30.148 30.300 0.051 0.000 1.199 100 R HN 0.556 nan 8.270 nan 0.000 0.594 101 G N -0.463 108.395 108.800 0.098 0.000 2.440 101 G HA2 -0.297 3.668 3.960 0.009 0.000 0.218 101 G HA3 -0.297 3.668 3.960 0.009 0.000 0.218 101 G C 1.280 176.179 174.900 -0.002 0.000 1.154 101 G CA 1.153 46.300 45.100 0.078 0.000 0.767 101 G HN 0.653 nan 8.290 nan 0.000 0.552 102 S N 0.445 116.135 115.700 -0.017 0.000 2.447 102 S HA -0.062 4.413 4.470 0.009 0.000 0.233 102 S C 1.680 176.228 174.600 -0.085 0.000 1.006 102 S CA 1.488 59.664 58.200 -0.039 0.000 0.957 102 S CB -0.105 63.091 63.200 -0.006 0.000 0.773 102 S HN 0.331 nan 8.310 nan 0.000 0.507 103 D N 1.858 122.188 120.400 -0.116 0.000 2.123 103 D HA 0.104 4.749 4.640 0.009 0.000 0.200 103 D C 1.927 178.075 176.300 -0.253 0.000 0.976 103 D CA 0.955 54.886 54.000 -0.115 0.000 0.831 103 D CB -0.276 40.418 40.800 -0.177 0.000 0.974 103 D HN 0.433 nan 8.370 nan 0.000 0.469 104 I N 1.424 121.721 120.570 -0.454 0.000 2.286 104 I HA -0.212 3.963 4.170 0.009 0.000 0.248 104 I C 2.311 177.961 176.117 -0.778 0.000 1.115 104 I CA 0.943 61.852 61.300 -0.653 0.000 1.392 104 I CB -0.125 37.291 38.000 -0.973 0.000 1.065 104 I HN -0.099 nan 8.210 nan 0.000 0.418 105 A N 0.153 122.573 122.820 -0.668 0.000 2.206 105 A HA 0.250 4.575 4.320 0.009 0.000 0.211 105 A C 1.925 179.174 177.584 -0.558 0.000 1.158 105 A CA 0.852 52.297 52.037 -0.987 0.000 0.761 105 A CB -0.655 18.122 19.000 -0.372 0.000 0.801 105 A HN 0.584 nan 8.150 nan 0.000 0.473 106 G N -1.244 107.374 108.800 -0.304 0.000 2.159 106 G HA2 -0.331 3.635 3.960 0.009 0.000 0.256 106 G HA3 -0.331 3.635 3.960 0.009 0.000 0.256 106 G C 1.045 175.917 174.900 -0.046 0.000 0.977 106 G CA 1.421 46.452 45.100 -0.115 0.000 0.652 106 G HN 1.291 nan 8.290 nan 0.000 0.531 107 T N -2.964 111.559 114.554 -0.052 0.000 3.043 107 T HA 0.183 4.539 4.350 0.009 0.000 0.263 107 T C 1.994 176.697 174.700 0.006 0.000 1.094 107 T CA 2.179 64.274 62.100 -0.009 0.000 1.127 107 T CB -0.090 68.776 68.868 -0.004 0.000 0.905 107 T HN 1.136 nan 8.240 nan 0.000 0.490 108 T N -0.346 114.215 114.554 0.011 0.000 3.091 108 T HA 0.383 4.738 4.350 0.009 0.000 0.277 108 T C 0.452 175.191 174.700 0.064 0.000 0.996 108 T CA -0.122 61.999 62.100 0.034 0.000 0.897 108 T CB 0.003 68.893 68.868 0.036 0.000 1.109 108 T HN 0.483 nan 8.240 nan 0.000 0.534 109 S N 1.530 117.273 115.700 0.071 0.000 2.537 109 S HA 0.687 5.162 4.470 0.009 0.000 0.301 109 S C 0.117 174.733 174.600 0.026 0.000 1.092 109 S CA -0.595 57.668 58.200 0.104 0.000 1.048 109 S CB 1.545 64.913 63.200 0.280 0.000 1.053 109 S HN 0.480 nan 8.310 nan 0.000 0.501 110 T N 0.181 114.717 114.554 -0.029 0.000 2.874 110 T HA 0.374 4.729 4.350 0.009 0.000 0.281 110 T C 1.149 175.803 174.700 -0.076 0.000 0.994 110 T CA -0.759 61.311 62.100 -0.050 0.000 1.015 110 T CB 0.545 69.371 68.868 -0.070 0.000 1.028 110 T HN 0.518 nan 8.240 nan 0.000 0.523 111 L N 0.836 122.024 121.223 -0.058 0.000 2.013 111 L HA -0.126 4.219 4.340 0.009 0.000 0.212 111 L C 2.663 179.453 176.870 -0.133 0.000 1.073 111 L CA 1.898 56.693 54.840 -0.076 0.000 0.753 111 L CB -1.097 40.943 42.059 -0.031 0.000 0.890 111 L HN 0.658 nan 8.230 nan 0.000 0.432 112 Q N -0.288 119.434 119.800 -0.131 0.000 2.170 112 Q HA -0.209 4.136 4.340 0.009 0.000 0.203 112 Q C 2.204 178.032 176.000 -0.286 0.000 0.976 112 Q CA 1.657 57.360 55.803 -0.167 0.000 0.858 112 Q CB -0.239 28.423 28.738 -0.127 0.000 0.907 112 Q HN 0.676 nan 8.270 nan 0.000 0.433 113 E N 0.318 120.294 120.200 -0.374 0.000 2.072 113 E HA -0.167 4.188 4.350 0.009 0.000 0.191 113 E C 2.109 178.200 176.600 -0.847 0.000 0.985 113 E CA 0.730 56.669 56.400 -0.768 0.000 0.801 113 E CB 0.062 29.268 29.700 -0.823 0.000 0.750 113 E HN 0.408 nan 8.360 nan 0.000 0.452 114 Q N 0.363 119.957 119.800 -0.343 0.000 2.061 114 Q HA -0.176 4.169 4.340 0.009 0.000 0.204 114 Q C 2.240 178.192 176.000 -0.081 0.000 0.984 114 Q CA 1.318 57.112 55.803 -0.014 0.000 0.846 114 Q CB -0.128 28.604 28.738 -0.010 0.000 0.902 114 Q HN 0.326 nan 8.270 nan 0.000 0.421 115 I N 0.211 120.667 120.570 -0.189 0.000 2.286 115 I HA -0.200 3.975 4.170 0.009 0.000 0.248 115 I C 2.312 178.353 176.117 -0.128 0.000 1.115 115 I CA 1.022 62.218 61.300 -0.174 0.000 1.392 115 I CB -0.611 37.268 38.000 -0.202 0.000 1.065 115 I HN 0.303 nan 8.210 nan 0.000 0.418 116 G N 0.518 109.182 108.800 -0.226 0.000 2.440 116 G HA2 -0.238 3.727 3.960 0.009 0.000 0.218 116 G HA3 -0.238 3.727 3.960 0.009 0.000 0.218 116 G C 1.348 176.188 174.900 -0.100 0.000 1.154 116 G CA 0.439 45.405 45.100 -0.223 0.000 0.767 116 G HN 0.308 nan 8.290 nan 0.000 0.552 117 W N 0.465 121.740 121.300 -0.041 0.000 2.407 117 W HA 0.157 4.822 4.660 0.008 0.000 0.305 117 W C 2.786 179.297 176.519 -0.013 0.000 1.196 117 W CA 0.566 57.880 57.345 -0.051 0.000 1.311 117 W CB -0.906 28.495 29.460 -0.098 0.000 1.135 117 W HN 0.216 nan 8.180 nan 0.000 0.514 118 M N -0.034 119.672 119.600 0.177 0.000 2.279 118 M HA -0.132 4.353 4.480 0.009 0.000 0.264 118 M C 1.616 177.962 176.300 0.077 0.000 1.062 118 M CA 2.206 57.559 55.300 0.089 0.000 1.099 118 M CB -0.599 32.010 32.600 0.015 0.000 1.394 118 M HN -0.075 nan 8.290 nan 0.000 0.426 119 T N -4.189 110.411 114.554 0.076 0.000 3.092 119 T HA 0.107 4.462 4.350 0.009 0.000 0.258 119 T C 0.484 175.236 174.700 0.086 0.000 1.031 119 T CA -0.455 61.679 62.100 0.056 0.000 0.925 119 T CB -0.343 68.536 68.868 0.018 0.000 1.036 119 T HN 0.324 nan 8.240 nan 0.000 0.544 120 H N 2.255 121.350 119.070 0.041 0.000 2.895 120 H HA 0.177 4.738 4.556 0.007 0.000 0.371 120 H C -0.411 174.943 175.328 0.043 0.000 1.219 120 H CA 0.554 56.634 56.048 0.052 0.000 1.431 120 H CB 0.585 30.409 29.762 0.104 0.000 1.414 120 H HN 0.254 nan 8.280 nan 0.000 0.617 121 N N 3.650 122.065 118.700 -0.476 0.000 2.564 121 N HA 0.257 5.002 4.740 0.009 0.000 0.248 121 N C -2.681 172.705 175.510 -0.207 0.000 0.986 121 N CA -1.512 51.394 53.050 -0.240 0.000 0.921 121 N CB 1.003 39.375 38.487 -0.192 0.000 1.136 121 N HN 0.347 nan 8.380 nan 0.000 0.509 122 P HA 0.440 nan 4.420 nan 0.000 0.276 122 P C -2.760 174.658 177.300 0.197 0.000 1.252 122 P CA -1.414 61.742 63.100 0.094 0.000 0.802 122 P CB -0.121 31.637 31.700 0.098 0.000 1.035 123 P HA 0.122 nan 4.420 nan 0.000 0.266 123 P C -0.432 176.958 177.300 0.150 0.000 1.195 123 P CA 0.511 63.701 63.100 0.149 0.000 0.768 123 P CB 0.167 31.916 31.700 0.081 0.000 0.838 124 I N 5.215 125.876 120.570 0.153 0.000 2.412 124 I HA 0.215 4.391 4.170 0.009 0.000 0.279 124 I C -1.926 174.202 176.117 0.019 0.000 1.063 124 I CA -2.029 59.310 61.300 0.064 0.000 1.193 124 I CB 1.413 39.423 38.000 0.017 0.000 1.370 124 I HN 0.128 nan 8.210 nan 0.000 0.479 125 P HA 0.041 nan 4.420 nan 0.000 0.231 125 P C 1.134 178.348 177.300 -0.143 0.000 1.811 125 P CA -0.146 62.926 63.100 -0.046 0.000 1.051 125 P CB 0.468 32.150 31.700 -0.030 0.000 1.951 126 V N 0.915 120.736 119.914 -0.156 0.000 2.490 126 V HA -0.069 4.056 4.120 0.009 0.000 0.250 126 V C 2.275 178.215 176.094 -0.258 0.000 1.061 126 V CA 2.081 64.200 62.300 -0.303 0.000 1.064 126 V CB -1.947 29.711 31.823 -0.276 0.000 0.670 126 V HN 0.297 nan 8.190 nan 0.000 0.461 127 G N 0.032 108.749 108.800 -0.138 0.000 2.404 127 G HA2 -0.164 3.801 3.960 0.009 0.000 0.215 127 G HA3 -0.164 3.801 3.960 0.009 0.000 0.215 127 G C 1.494 176.309 174.900 -0.141 0.000 1.174 127 G CA 0.791 45.828 45.100 -0.104 0.000 0.780 127 G HN 0.522 nan 8.290 nan 0.000 0.537 128 E N 0.546 120.661 120.200 -0.142 0.000 2.110 128 E HA -0.081 4.274 4.350 0.009 0.000 0.193 128 E C 2.578 179.058 176.600 -0.200 0.000 0.988 128 E CA 0.569 56.888 56.400 -0.136 0.000 0.804 128 E CB -0.212 29.434 29.700 -0.089 0.000 0.745 128 E HN 0.532 nan 8.360 nan 0.000 0.458 129 I N 0.305 120.684 120.570 -0.318 0.000 2.202 129 I HA -0.285 3.890 4.170 0.009 0.000 0.242 129 I C 2.503 178.112 176.117 -0.846 0.000 1.091 129 I CA 1.044 62.022 61.300 -0.538 0.000 1.368 129 I CB -0.351 37.188 38.000 -0.769 0.000 1.058 129 I HN 0.040 nan 8.210 nan 0.000 0.410 130 Y N 2.100 121.848 120.300 -0.919 0.000 2.181 130 Y HA -0.219 4.336 4.550 0.008 0.000 0.288 130 Y C 2.396 178.080 175.900 -0.361 0.000 1.146 130 Y CA 1.368 58.967 58.100 -0.836 0.000 1.164 130 Y CB -0.454 37.702 38.460 -0.507 0.000 0.982 130 Y HN 0.046 nan 8.280 nan 0.000 0.515 131 K N -0.186 120.097 120.400 -0.194 0.000 2.103 131 K HA -0.239 4.086 4.320 0.009 0.000 0.207 131 K C 2.386 178.992 176.600 0.009 0.000 1.048 131 K CA 1.581 57.828 56.287 -0.068 0.000 0.930 131 K CB -0.214 32.248 32.500 -0.063 0.000 0.716 131 K HN 0.243 nan 8.250 nan 0.000 0.444 132 R N 0.170 120.645 120.500 -0.041 0.000 2.081 132 R HA -0.164 4.182 4.340 0.009 0.000 0.235 132 R C 1.751 178.185 176.300 0.222 0.000 1.131 132 R CA 1.617 57.764 56.100 0.079 0.000 0.960 132 R CB -0.122 30.233 30.300 0.091 0.000 0.856 132 R HN 0.248 nan 8.270 nan 0.000 0.436 133 W N 0.884 122.208 121.300 0.040 0.000 2.358 133 W HA -0.081 4.584 4.660 0.009 0.000 0.303 133 W C 2.045 178.542 176.519 -0.038 0.000 1.208 133 W CA 0.343 57.709 57.345 0.035 0.000 1.274 133 W CB -0.898 28.626 29.460 0.106 0.000 1.138 133 W HN 0.123 nan 8.180 nan 0.000 0.515 134 I N -0.144 120.486 120.570 0.099 0.000 2.226 134 I HA -0.306 3.869 4.170 0.009 0.000 0.245 134 I C 2.256 178.281 176.117 -0.154 0.000 1.100 134 I CA 1.400 62.621 61.300 -0.132 0.000 1.374 134 I CB -0.626 37.177 38.000 -0.328 0.000 1.057 134 I HN -0.174 nan 8.210 nan 0.000 0.413 135 I N 0.108 120.651 120.570 -0.045 0.000 2.315 135 I HA -0.275 3.900 4.170 0.009 0.000 0.248 135 I C 2.489 178.606 176.117 0.000 0.000 1.117 135 I CA 0.989 62.277 61.300 -0.020 0.000 1.404 135 I CB -0.209 37.844 38.000 0.088 0.000 1.071 135 I HN 0.237 nan 8.210 nan 0.000 0.419 136 L N 1.061 122.313 121.223 0.048 0.000 2.042 136 L HA -0.116 4.229 4.340 0.009 0.000 0.210 136 L C 2.346 179.215 176.870 -0.002 0.000 1.076 136 L CA 2.213 57.080 54.840 0.044 0.000 0.749 136 L CB -0.988 41.123 42.059 0.087 0.000 0.893 136 L HN 0.188 nan 8.230 nan 0.000 0.432 137 G N -0.482 108.301 108.800 -0.028 0.000 2.421 137 G HA2 -0.227 3.738 3.960 0.009 0.000 0.216 137 G HA3 -0.227 3.738 3.960 0.009 0.000 0.216 137 G C 1.575 176.399 174.900 -0.127 0.000 1.171 137 G CA 1.033 46.087 45.100 -0.077 0.000 0.775 137 G HN 0.428 nan 8.290 nan 0.000 0.543 138 L N 0.181 121.302 121.223 -0.171 0.000 2.083 138 L HA -0.094 4.251 4.340 0.009 0.000 0.209 138 L C 2.583 179.411 176.870 -0.071 0.000 1.083 138 L CA 1.216 55.945 54.840 -0.184 0.000 0.752 138 L CB -0.469 41.474 42.059 -0.193 0.000 0.899 138 L HN 0.227 nan 8.230 nan 0.000 0.433 139 N N -0.369 118.312 118.700 -0.032 0.000 2.381 139 N HA -0.140 4.605 4.740 0.009 0.000 0.182 139 N C 1.683 177.199 175.510 0.010 0.000 1.025 139 N CA 0.726 53.779 53.050 0.006 0.000 0.888 139 N CB 0.118 38.617 38.487 0.019 0.000 0.965 139 N HN 0.302 nan 8.380 nan 0.000 0.438 140 K N 0.343 120.739 120.400 -0.006 0.000 2.044 140 K HA 0.061 4.386 4.320 0.009 0.000 0.204 140 K C 1.666 178.276 176.600 0.017 0.000 1.049 140 K CA 0.787 57.074 56.287 0.001 0.000 0.945 140 K CB 0.039 32.531 32.500 -0.013 0.000 0.724 140 K HN 0.127 nan 8.250 nan 0.000 0.440 141 I N 1.415 121.984 120.570 -0.001 0.000 2.394 141 I HA -0.231 3.944 4.170 0.009 0.000 0.251 141 I C 2.217 178.445 176.117 0.184 0.000 1.136 141 I CA 0.803 62.132 61.300 0.049 0.000 1.425 141 I CB -0.296 37.645 38.000 -0.098 0.000 1.079 141 I HN 0.011 nan 8.210 nan 0.000 0.425 142 V N -0.860 119.135 119.914 0.136 0.000 2.568 142 V HA -0.243 3.882 4.120 0.009 0.000 0.253 142 V C 2.338 178.546 176.094 0.191 0.000 1.072 142 V CA 1.444 63.861 62.300 0.195 0.000 1.084 142 V CB -1.028 30.864 31.823 0.114 0.000 0.676 142 V HN 0.365 nan 8.190 nan 0.000 0.469 143 R N 0.030 120.601 120.500 0.119 0.000 2.159 143 R HA 0.028 4.373 4.340 0.009 0.000 0.237 143 R C 2.187 178.521 176.300 0.056 0.000 1.131 143 R CA 1.928 58.074 56.100 0.076 0.000 0.982 143 R CB -0.485 29.840 30.300 0.043 0.000 0.868 143 R HN 0.510 nan 8.270 nan 0.000 0.453 144 M N -0.882 118.755 119.600 0.062 0.000 2.619 144 M HA 0.011 4.496 4.480 0.009 0.000 0.251 144 M C -0.165 175.960 176.300 -0.292 0.000 1.106 144 M CA 1.047 56.272 55.300 -0.124 0.000 1.086 144 M CB 0.247 32.721 32.600 -0.210 0.000 1.465 144 M HN -0.003 nan 8.290 nan 0.000 0.506 145 Y N 0.000 120.338 120.300 0.064 0.000 2.660 145 Y HA 0.000 4.555 4.550 0.009 0.000 0.201 145 Y CA 0.000 58.139 58.100 0.065 0.000 1.940 145 Y CB 0.000 38.513 38.460 0.088 0.000 1.050 145 Y HN 0.000 nan 8.280 nan 0.000 0.758