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 3pcm_1_E DATA FIRST_RESID 1 DATA SEQUENCE PIELLPETPS QTAGPYVHIG LALEAAGNPT RDQEIWNRLA KPDAPGEHIL DATA SEQUENCE LLGQVYDGNG HLVRDSFLEV WQADANGEYQ DAYNLENAFN SFGRTATTFD DATA SEQUENCE AGEWTLHTVK PGVVNNAAGV PMAPHINISL FARGINIHLH TRLYFDDEAQ DATA SEQUENCE ANAKCPVLNL IEQPQRRETL IAKRCEVDGK TAYRFDIRIQ GEGETVFFDF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.301 177.300 0.001 0.000 1.155 1 P CA 0.000 63.101 63.100 0.002 0.000 0.800 1 P CB 0.000 31.701 31.700 0.002 0.000 0.726 2 I N 0.966 121.537 120.570 0.002 0.000 2.575 2 I HA 0.276 4.446 4.170 -0.001 0.000 0.285 2 I C 0.635 176.753 176.117 0.002 0.000 1.085 2 I CA 0.201 61.502 61.300 0.002 0.000 1.403 2 I CB 0.333 38.334 38.000 0.002 0.000 1.409 2 I HN 0.270 nan 8.210 nan 0.000 0.557 3 E N 5.121 125.322 120.200 0.001 0.000 2.248 3 E HA 0.486 4.836 4.350 -0.001 0.000 0.267 3 E C -0.794 175.806 176.600 0.001 0.000 0.877 3 E CA -0.853 55.547 56.400 0.001 0.000 0.759 3 E CB 2.772 32.472 29.700 0.000 0.000 1.182 3 E HN 0.189 nan 8.360 nan 0.000 0.418 4 L N 1.074 122.298 121.223 0.001 0.000 2.635 4 L HA 0.424 4.764 4.340 -0.001 0.000 0.250 4 L C 0.334 177.205 176.870 0.001 0.000 1.117 4 L CA -0.738 54.103 54.840 0.001 0.000 0.834 4 L CB 0.237 42.297 42.059 0.002 0.000 1.544 4 L HN 0.447 nan 8.230 nan 0.000 0.511 5 L N 2.309 123.532 121.223 0.000 0.000 2.397 5 L HA 0.259 4.598 4.340 -0.001 0.000 0.271 5 L C -1.815 175.056 176.870 0.001 0.000 1.148 5 L CA -1.563 53.277 54.840 0.000 0.000 0.825 5 L CB 0.429 42.488 42.059 -0.000 0.000 1.117 5 L HN 0.497 nan 8.230 nan 0.000 0.456 6 P HA 0.110 nan 4.420 nan 0.000 0.280 6 P C -0.711 176.590 177.300 0.002 0.000 1.244 6 P CA -0.517 62.583 63.100 0.001 0.000 0.784 6 P CB 1.046 32.746 31.700 -0.000 0.000 0.913 7 E N 1.580 121.782 120.200 0.004 0.000 2.415 7 E HA 0.060 4.409 4.350 -0.001 0.000 0.262 7 E C -0.418 176.187 176.600 0.008 0.000 1.038 7 E CA -0.168 56.236 56.400 0.007 0.000 0.921 7 E CB 0.437 30.143 29.700 0.012 0.000 0.950 7 E HN 0.360 nan 8.360 nan 0.000 0.438 8 T N 6.020 120.580 114.554 0.010 0.000 2.902 8 T HA 0.138 4.487 4.350 -0.001 0.000 0.301 8 T C -2.180 172.530 174.700 0.016 0.000 1.012 8 T CA -0.997 61.109 62.100 0.009 0.000 1.151 8 T CB 0.504 69.377 68.868 0.007 0.000 0.946 8 T HN 0.404 nan 8.240 nan 0.000 0.542 9 P HA 0.227 nan 4.420 nan 0.000 0.271 9 P C -0.054 177.261 177.300 0.024 0.000 1.216 9 P CA -0.433 62.675 63.100 0.013 0.000 0.776 9 P CB 0.545 32.249 31.700 0.005 0.000 0.881 10 S N 1.790 117.510 115.700 0.033 0.000 2.600 10 S HA 0.210 4.680 4.470 -0.001 0.000 0.265 10 S C -0.498 174.126 174.600 0.040 0.000 1.325 10 S CA -0.235 58.000 58.200 0.058 0.000 1.002 10 S CB -0.103 63.135 63.200 0.064 0.000 0.921 10 S HN 0.362 nan 8.310 nan 0.000 0.554 11 Q N 1.196 121.028 119.800 0.054 0.000 2.353 11 Q HA 0.210 4.550 4.340 -0.001 0.000 0.275 11 Q C -0.531 175.499 176.000 0.050 0.000 1.029 11 Q CA -0.558 55.266 55.803 0.034 0.000 0.848 11 Q CB 1.578 30.326 28.738 0.017 0.000 1.390 11 Q HN 0.822 nan 8.270 nan 0.000 0.401 12 T N 0.109 114.683 114.554 0.033 0.000 2.906 12 T HA 0.076 4.426 4.350 -0.001 0.000 0.329 12 T C 1.135 175.856 174.700 0.036 0.000 1.091 12 T CA 0.993 63.118 62.100 0.041 0.000 1.127 12 T CB 0.469 69.343 68.868 0.009 0.000 1.035 12 T HN 0.660 nan 8.240 nan 0.000 0.547 13 A N 2.965 125.817 122.820 0.052 0.000 2.123 13 A HA 0.527 4.847 4.320 -0.001 0.000 0.214 13 A C 1.435 178.985 177.584 -0.057 0.000 1.152 13 A CA 0.935 52.965 52.037 -0.012 0.000 0.728 13 A CB -1.236 17.753 19.000 -0.019 0.000 0.814 13 A HN 2.017 nan 8.150 nan 0.000 0.464 14 G N -0.992 107.778 108.800 -0.050 0.000 2.795 14 G HA2 -0.138 3.822 3.960 -0.001 0.000 0.664 14 G HA3 -0.138 3.822 3.960 -0.001 0.000 0.664 14 G C -1.394 173.410 174.900 -0.160 0.000 1.381 14 G CA -0.179 44.858 45.100 -0.106 0.000 0.853 14 G HN 0.158 nan 8.290 nan 0.000 0.545 15 P HA 0.024 nan 4.420 nan 0.000 0.225 15 P C 0.635 177.760 177.300 -0.293 0.000 1.156 15 P CA 1.406 64.269 63.100 -0.395 0.000 0.787 15 P CB 0.014 31.262 31.700 -0.752 0.000 0.802 16 Y N -1.090 119.232 120.300 0.037 0.000 2.625 16 Y HA 0.181 4.730 4.550 -0.001 0.000 0.285 16 Y C 2.166 178.055 175.900 -0.019 0.000 1.168 16 Y CA -0.914 57.226 58.100 0.067 0.000 1.250 16 Y CB -1.171 37.308 38.460 0.030 0.000 1.130 16 Y HN -0.238 nan 8.280 nan 0.000 0.526 17 V N 0.261 120.122 119.914 -0.089 0.000 2.546 17 V HA -0.374 3.746 4.120 -0.001 0.000 0.254 17 V C 1.843 177.742 176.094 -0.325 0.000 1.076 17 V CA 2.372 64.498 62.300 -0.290 0.000 1.087 17 V CB -0.244 31.309 31.823 -0.450 0.000 0.674 17 V HN 0.566 nan 8.190 nan 0.000 0.470 18 H N 0.675 119.756 119.070 0.018 0.000 2.352 18 H HA -0.163 4.393 4.556 -0.000 0.000 0.299 18 H C 2.260 177.579 175.328 -0.017 0.000 1.097 18 H CA 2.366 58.433 56.048 0.032 0.000 1.311 18 H CB -0.584 29.289 29.762 0.185 0.000 1.377 18 H HN 0.643 nan 8.280 nan 0.000 0.504 19 I N -1.014 119.631 120.570 0.124 0.000 2.315 19 I HA -0.149 4.021 4.170 -0.001 0.000 0.251 19 I C 2.203 178.306 176.117 -0.023 0.000 1.125 19 I CA 2.057 63.383 61.300 0.045 0.000 1.392 19 I CB -0.411 37.611 38.000 0.036 0.000 1.065 19 I HN 0.266 nan 8.210 nan 0.000 0.424 20 G N 1.272 110.029 108.800 -0.072 0.000 2.576 20 G HA2 0.221 4.180 3.960 -0.001 0.000 0.210 20 G HA3 0.221 4.180 3.960 -0.001 0.000 0.210 20 G C 1.489 176.301 174.900 -0.146 0.000 1.143 20 G CA 0.144 45.178 45.100 -0.111 0.000 0.819 20 G HN 0.409 nan 8.290 nan 0.000 0.534 21 L N -0.202 120.879 121.223 -0.236 0.000 2.766 21 L HA 0.528 4.868 4.340 -0.001 0.000 0.242 21 L C 0.886 177.724 176.870 -0.052 0.000 1.136 21 L CA 0.228 54.921 54.840 -0.245 0.000 0.933 21 L CB 0.864 42.479 42.059 -0.740 0.000 1.241 21 L HN 0.207 nan 8.230 nan 0.000 0.522 22 A N -0.210 122.577 122.820 -0.055 0.000 3.399 22 A HA 0.384 4.704 4.320 -0.001 0.000 0.262 22 A C 0.484 178.005 177.584 -0.106 0.000 1.145 22 A CA -0.358 51.635 52.037 -0.074 0.000 0.916 22 A CB 0.027 19.166 19.000 0.231 0.000 1.360 22 A HN 0.049 nan 8.150 nan 0.000 0.628 23 L N 0.370 121.507 121.223 -0.144 0.000 2.021 23 L HA -0.244 4.096 4.340 -0.001 0.000 0.215 23 L C 2.360 179.161 176.870 -0.116 0.000 1.074 23 L CA 2.644 57.423 54.840 -0.101 0.000 0.760 23 L CB -0.659 41.340 42.059 -0.099 0.000 0.889 23 L HN 0.803 nan 8.230 nan 0.000 0.433 24 E N -0.791 119.274 120.200 -0.225 0.000 2.021 24 E HA -0.309 4.041 4.350 -0.001 0.000 0.200 24 E C 2.256 178.781 176.600 -0.125 0.000 1.015 24 E CA 1.613 57.895 56.400 -0.196 0.000 0.824 24 E CB -0.297 29.210 29.700 -0.322 0.000 0.762 24 E HN 0.452 nan 8.360 nan 0.000 0.454 25 A N 0.864 123.591 122.820 -0.155 0.000 1.903 25 A HA -0.283 4.036 4.320 -0.001 0.000 0.219 25 A C 2.385 179.943 177.584 -0.044 0.000 1.191 25 A CA 2.480 54.428 52.037 -0.148 0.000 0.638 25 A CB -1.139 17.760 19.000 -0.169 0.000 0.823 25 A HN 0.438 nan 8.150 nan 0.000 0.451 26 A N -2.003 120.850 122.820 0.054 0.000 2.070 26 A HA 0.308 4.627 4.320 -0.001 0.000 0.220 26 A C 2.063 179.695 177.584 0.080 0.000 1.159 26 A CA 1.608 53.730 52.037 0.141 0.000 0.656 26 A CB -1.111 17.975 19.000 0.144 0.000 0.800 26 A HN 2.186 nan 8.150 nan 0.000 0.453 27 G N -1.158 107.658 108.800 0.027 0.000 2.149 27 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.235 27 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.235 27 G C -0.360 174.539 174.900 -0.003 0.000 1.018 27 G CA 0.190 45.297 45.100 0.012 0.000 0.728 27 G HN 0.545 nan 8.290 nan 0.000 0.508 28 N N 0.222 118.914 118.700 -0.014 0.000 2.432 28 N HA 0.675 5.415 4.740 -0.001 0.000 0.292 28 N C -2.682 172.807 175.510 -0.034 0.000 1.193 28 N CA -1.862 51.175 53.050 -0.021 0.000 0.878 28 N CB 1.093 39.569 38.487 -0.019 0.000 1.252 28 N HN -0.006 nan 8.380 nan 0.000 0.520 29 P HA 0.085 nan 4.420 nan 0.000 0.268 29 P C 0.072 177.348 177.300 -0.039 0.000 1.204 29 P CA -0.091 62.990 63.100 -0.030 0.000 0.768 29 P CB 0.195 31.883 31.700 -0.021 0.000 0.842 30 T N 1.064 115.591 114.554 -0.045 0.000 2.810 30 T HA 0.509 4.858 4.350 -0.001 0.000 0.277 30 T C 0.389 175.073 174.700 -0.027 0.000 0.973 30 T CA -0.706 61.364 62.100 -0.051 0.000 0.949 30 T CB 0.927 69.751 68.868 -0.074 0.000 1.075 30 T HN 0.220 nan 8.240 nan 0.000 0.537 31 R N -0.362 120.127 120.500 -0.019 0.000 2.810 31 R HA 0.375 4.714 4.340 -0.001 0.000 0.245 31 R C 1.108 177.414 176.300 0.010 0.000 1.168 31 R CA -0.891 55.207 56.100 -0.003 0.000 1.096 31 R CB 0.501 30.801 30.300 0.000 0.000 1.259 31 R HN 0.655 nan 8.270 nan 0.000 0.518 32 D N 1.128 121.538 120.400 0.017 0.000 2.106 32 D HA -0.162 4.477 4.640 -0.001 0.000 0.191 32 D C -0.081 176.245 176.300 0.043 0.000 0.997 32 D CA 1.775 55.791 54.000 0.027 0.000 0.834 32 D CB 0.283 41.099 40.800 0.027 0.000 0.956 32 D HN 0.366 nan 8.370 nan 0.000 0.448 33 Q N 0.543 120.375 119.800 0.054 0.000 2.331 33 Q HA 0.368 4.708 4.340 -0.001 0.000 0.267 33 Q C -0.624 175.434 176.000 0.097 0.000 1.006 33 Q CA -0.524 55.332 55.803 0.088 0.000 0.818 33 Q CB 2.431 31.230 28.738 0.102 0.000 1.276 33 Q HN -0.004 nan 8.270 nan 0.000 0.450 34 E N 2.235 122.512 120.200 0.130 0.000 2.288 34 E HA 0.456 4.806 4.350 -0.001 0.000 0.268 34 E C -0.688 176.065 176.600 0.254 0.000 0.885 34 E CA -0.800 55.684 56.400 0.140 0.000 0.767 34 E CB 2.402 32.148 29.700 0.076 0.000 1.220 34 E HN 0.533 nan 8.360 nan 0.000 0.427 35 I N 2.022 122.748 120.570 0.260 0.000 2.312 35 I HA 0.282 4.452 4.170 -0.001 0.000 0.291 35 I C 0.241 176.648 176.117 0.483 0.000 1.031 35 I CA -0.287 61.212 61.300 0.331 0.000 1.293 35 I CB 0.732 38.837 38.000 0.175 0.000 1.403 35 I HN 0.261 nan 8.210 nan 0.000 0.484 36 W N 6.020 127.420 121.300 0.167 0.000 3.698 36 W HA 0.193 4.852 4.660 -0.001 0.000 0.348 36 W C 0.282 176.853 176.519 0.087 0.000 1.157 36 W CA -0.610 56.807 57.345 0.119 0.000 0.951 36 W CB 1.358 30.893 29.460 0.125 0.000 1.671 36 W HN 0.526 nan 8.180 nan 0.000 0.615 37 N N 1.998 120.346 118.700 -0.587 0.000 2.416 37 N HA 0.009 4.748 4.740 -0.001 0.000 0.215 37 N C -0.459 175.002 175.510 -0.082 0.000 1.208 37 N CA 0.204 52.965 53.050 -0.482 0.000 0.834 37 N CB -0.188 37.831 38.487 -0.781 0.000 1.072 37 N HN 0.243 nan 8.380 nan 0.000 0.472 38 R N 0.312 120.842 120.500 0.050 0.000 2.443 38 R HA 0.297 4.637 4.340 -0.001 0.000 0.287 38 R C 0.169 176.505 176.300 0.059 0.000 1.425 38 R CA -0.452 55.723 56.100 0.125 0.000 1.300 38 R CB 0.259 30.648 30.300 0.148 0.000 1.129 38 R HN -0.002 nan 8.270 nan 0.000 0.577 39 L N 1.484 122.713 121.223 0.010 0.000 2.141 39 L HA 0.167 4.506 4.340 -0.001 0.000 0.209 39 L C 0.827 177.620 176.870 -0.128 0.000 1.094 39 L CA 1.356 56.110 54.840 -0.143 0.000 0.763 39 L CB -0.107 41.831 42.059 -0.201 0.000 0.908 39 L HN 0.506 nan 8.230 nan 0.000 0.437 40 A N -1.056 121.818 122.820 0.090 0.000 2.365 40 A HA 0.598 4.918 4.320 -0.001 0.000 0.318 40 A C -0.318 177.363 177.584 0.162 0.000 1.091 40 A CA -0.667 51.482 52.037 0.185 0.000 0.763 40 A CB 0.873 19.963 19.000 0.150 0.000 1.248 40 A HN 0.019 nan 8.150 nan 0.000 0.442 41 K N 2.338 122.842 120.400 0.173 0.000 2.118 41 K HA 0.382 4.701 4.320 -0.001 0.000 0.267 41 K C -1.702 175.046 176.600 0.246 0.000 0.991 41 K CA -1.976 54.403 56.287 0.153 0.000 0.916 41 K CB 1.100 33.656 32.500 0.094 0.000 1.041 41 K HN 0.333 nan 8.250 nan 0.000 0.455 42 P HA -0.280 nan 4.420 nan 0.000 0.220 42 P C 0.299 177.594 177.300 -0.008 0.000 1.155 42 P CA 1.626 64.749 63.100 0.039 0.000 0.880 42 P CB -0.014 31.679 31.700 -0.011 0.000 0.790 43 D N -1.470 118.966 120.400 0.061 0.000 2.352 43 D HA 0.139 4.779 4.640 -0.001 0.000 0.236 43 D C 0.075 176.440 176.300 0.109 0.000 1.148 43 D CA -0.280 53.748 54.000 0.047 0.000 0.844 43 D CB -0.114 40.702 40.800 0.026 0.000 0.933 43 D HN 0.032 nan 8.370 nan 0.000 0.507 44 A N 2.144 125.106 122.820 0.236 0.000 2.328 44 A HA 0.464 4.783 4.320 -0.001 0.000 0.284 44 A C -2.268 175.444 177.584 0.214 0.000 1.160 44 A CA -1.348 50.808 52.037 0.198 0.000 0.818 44 A CB 0.548 19.654 19.000 0.176 0.000 1.087 44 A HN 0.103 nan 8.150 nan 0.000 0.504 45 P HA 0.434 nan 4.420 nan 0.000 0.269 45 P C 0.474 177.728 177.300 -0.077 0.000 1.209 45 P CA 1.150 64.246 63.100 -0.008 0.000 0.776 45 P CB 0.831 32.496 31.700 -0.057 0.000 0.876 46 G N 0.996 109.768 108.800 -0.047 0.000 2.479 46 G HA2 -0.104 3.855 3.960 -0.001 0.000 0.686 46 G HA3 -0.104 3.855 3.960 -0.001 0.000 0.686 46 G C -1.193 173.715 174.900 0.014 0.000 1.295 46 G CA -0.783 44.257 45.100 -0.100 0.000 0.922 46 G HN 0.684 nan 8.290 nan 0.000 0.582 47 E N 0.366 120.543 120.200 -0.040 0.000 2.180 47 E HA 0.256 4.606 4.350 -0.001 0.000 0.283 47 E C 0.136 176.771 176.600 0.059 0.000 1.061 47 E CA -0.468 55.950 56.400 0.030 0.000 0.861 47 E CB 0.057 29.742 29.700 -0.025 0.000 1.056 47 E HN 0.486 nan 8.360 nan 0.000 0.407 48 H N 5.625 124.684 119.070 -0.019 0.000 2.767 48 H HA 0.208 4.764 4.556 -0.000 0.000 0.316 48 H C 0.396 175.757 175.328 0.055 0.000 1.059 48 H CA -0.031 56.032 56.048 0.024 0.000 1.461 48 H CB 0.566 30.349 29.762 0.036 0.000 1.475 48 H HN 0.481 nan 8.280 nan 0.000 0.531 49 I N 0.824 121.487 120.570 0.155 0.000 3.042 49 I HA 0.434 4.603 4.170 -0.001 0.000 0.310 49 I C -1.474 174.755 176.117 0.186 0.000 1.117 49 I CA -1.407 60.000 61.300 0.179 0.000 1.003 49 I CB 2.436 40.586 38.000 0.250 0.000 1.228 49 I HN 0.262 nan 8.210 nan 0.000 0.443 50 L N 3.947 125.273 121.223 0.171 0.000 2.346 50 L HA 0.674 5.014 4.340 -0.001 0.000 0.276 50 L C -1.606 175.331 176.870 0.111 0.000 1.006 50 L CA -0.381 54.522 54.840 0.104 0.000 0.817 50 L CB 1.660 43.774 42.059 0.092 0.000 1.272 50 L HN 0.641 nan 8.230 nan 0.000 0.421 51 L N 6.292 127.550 121.223 0.058 0.000 2.346 51 L HA 0.683 5.022 4.340 -0.001 0.000 0.276 51 L C -0.897 175.898 176.870 -0.125 0.000 1.006 51 L CA -0.884 54.023 54.840 0.112 0.000 0.817 51 L CB 1.855 44.085 42.059 0.286 0.000 1.272 51 L HN 0.621 nan 8.230 nan 0.000 0.421 52 L N 0.637 121.639 121.223 -0.368 0.000 2.568 52 L HA 1.057 5.396 4.340 -0.001 0.000 0.257 52 L C -0.636 175.619 176.870 -1.025 0.000 1.024 52 L CA -0.391 53.969 54.840 -0.799 0.000 0.854 52 L CB 1.261 43.079 42.059 -0.402 0.000 1.460 52 L HN 0.670 nan 8.230 nan 0.000 0.409 53 G N 0.503 108.511 108.800 -1.320 0.000 2.322 53 G HA2 0.467 4.427 3.960 -0.001 0.000 0.295 53 G HA3 0.467 4.427 3.960 -0.001 0.000 0.295 53 G C -2.131 172.371 174.900 -0.664 0.000 1.369 53 G CA -0.593 44.043 45.100 -0.774 0.000 0.821 53 G HN 0.801 nan 8.290 nan 0.000 0.536 54 Q N -1.472 118.205 119.800 -0.204 0.000 2.458 54 Q HA 0.738 5.078 4.340 -0.001 0.000 0.282 54 Q C -1.110 174.857 176.000 -0.055 0.000 1.106 54 Q CA -1.049 54.664 55.803 -0.151 0.000 0.814 54 Q CB 3.224 31.793 28.738 -0.283 0.000 1.425 54 Q HN 0.428 nan 8.270 nan 0.000 0.437 55 V N 1.387 121.202 119.914 -0.165 0.000 2.540 55 V HA 0.465 4.585 4.120 -0.001 0.000 0.302 55 V C -1.455 174.459 176.094 -0.299 0.000 1.035 55 V CA -0.741 61.521 62.300 -0.064 0.000 0.873 55 V CB 0.940 32.817 31.823 0.090 0.000 0.992 55 V HN 0.603 nan 8.190 nan 0.000 0.428 56 Y N 2.109 122.454 120.300 0.075 0.000 2.429 56 Y HA 0.570 5.119 4.550 -0.001 0.000 0.342 56 Y C 0.284 176.214 175.900 0.051 0.000 1.004 56 Y CA -1.145 56.990 58.100 0.057 0.000 1.075 56 Y CB 1.531 40.004 38.460 0.021 0.000 1.214 56 Y HN 0.829 nan 8.280 nan 0.000 0.455 57 D N -0.099 120.417 120.400 0.193 0.000 2.451 57 D HA 0.223 4.862 4.640 -0.001 0.000 0.259 57 D C 1.402 177.746 176.300 0.074 0.000 1.201 57 D CA -0.480 53.588 54.000 0.114 0.000 1.028 57 D CB 0.524 41.382 40.800 0.096 0.000 1.095 57 D HN 0.657 nan 8.370 nan 0.000 0.539 58 G N -0.903 107.919 108.800 0.036 0.000 2.498 58 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.219 58 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.219 58 G C 0.965 175.834 174.900 -0.050 0.000 1.119 58 G CA 0.223 45.325 45.100 0.003 0.000 0.766 58 G HN 0.466 nan 8.290 nan 0.000 0.552 59 N N 0.236 118.875 118.700 -0.103 0.000 2.280 59 N HA 0.124 4.864 4.740 -0.001 0.000 0.192 59 N C 1.641 176.898 175.510 -0.422 0.000 1.109 59 N CA 0.812 53.705 53.050 -0.261 0.000 0.855 59 N CB 0.528 38.826 38.487 -0.314 0.000 0.974 59 N HN 0.370 nan 8.380 nan 0.000 0.482 60 G N 0.498 109.168 108.800 -0.216 0.000 2.141 60 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.242 60 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.242 60 G C -0.336 174.614 174.900 0.083 0.000 0.982 60 G CA -0.053 44.987 45.100 -0.101 0.000 0.662 60 G HN 0.547 nan 8.290 nan 0.000 0.527 61 H N -0.572 118.614 119.070 0.194 0.000 2.481 61 H HA 0.594 5.150 4.556 -0.001 0.000 0.339 61 H C 0.945 176.361 175.328 0.146 0.000 1.131 61 H CA -1.038 55.110 56.048 0.167 0.000 1.301 61 H CB 1.158 30.977 29.762 0.094 0.000 1.476 61 H HN 0.164 nan 8.280 nan 0.000 0.529 62 L N 2.579 123.916 121.223 0.190 0.000 2.453 62 L HA 0.030 4.370 4.340 -0.001 0.000 0.272 62 L C -0.194 176.692 176.870 0.026 0.000 1.182 62 L CA -0.357 54.449 54.840 -0.057 0.000 0.858 62 L CB 0.544 42.557 42.059 -0.075 0.000 1.120 62 L HN 0.397 nan 8.230 nan 0.000 0.474 63 V N 5.121 125.029 119.914 -0.010 0.000 2.304 63 V HA 0.165 4.285 4.120 -0.001 0.000 0.262 63 V C 1.008 177.166 176.094 0.107 0.000 1.061 63 V CA -0.176 62.164 62.300 0.066 0.000 0.872 63 V CB 0.691 32.556 31.823 0.069 0.000 1.077 63 V HN 0.696 nan 8.190 nan 0.000 0.480 64 R N 2.043 122.634 120.500 0.151 0.000 2.310 64 R HA 0.075 4.415 4.340 -0.001 0.000 0.202 64 R C 0.391 176.937 176.300 0.410 0.000 0.933 64 R CA 0.405 56.650 56.100 0.241 0.000 1.054 64 R CB 0.143 30.592 30.300 0.249 0.000 0.985 64 R HN 0.827 nan 8.270 nan 0.000 0.489 65 D N -0.892 119.725 120.400 0.362 0.000 2.535 65 D HA -0.012 4.627 4.640 -0.001 0.000 0.229 65 D C -0.074 176.452 176.300 0.377 0.000 1.238 65 D CA -0.382 53.923 54.000 0.509 0.000 0.824 65 D CB 0.013 41.031 40.800 0.364 0.000 1.045 65 D HN -0.041 nan 8.370 nan 0.000 0.500 66 S N -0.103 115.778 115.700 0.301 0.000 2.585 66 S HA 0.515 4.985 4.470 -0.001 0.000 0.273 66 S C -0.333 174.461 174.600 0.323 0.000 1.339 66 S CA -0.791 57.557 58.200 0.247 0.000 1.028 66 S CB 0.842 64.140 63.200 0.164 0.000 0.906 66 S HN 0.239 nan 8.310 nan 0.000 0.528 67 F N 1.544 121.562 119.950 0.113 0.000 2.547 67 F HA 0.718 5.244 4.527 -0.001 0.000 0.316 67 F C -1.849 174.023 175.800 0.119 0.000 1.121 67 F CA -1.198 56.864 58.000 0.103 0.000 0.911 67 F CB 1.070 40.099 39.000 0.049 0.000 1.179 67 F HN 0.550 nan 8.300 nan 0.000 0.443 68 L N 4.564 125.359 121.223 -0.714 0.000 2.323 68 L HA 0.624 4.964 4.340 -0.001 0.000 0.265 68 L C -0.944 175.446 176.870 -0.800 0.000 1.012 68 L CA -0.590 53.883 54.840 -0.611 0.000 0.820 68 L CB 2.236 43.905 42.059 -0.650 0.000 1.334 68 L HN 0.566 nan 8.230 nan 0.000 0.427 69 E N 0.663 120.617 120.200 -0.409 0.000 2.293 69 E HA 0.707 5.057 4.350 -0.001 0.000 0.270 69 E C -1.483 174.993 176.600 -0.207 0.000 0.879 69 E CA -0.820 55.380 56.400 -0.333 0.000 0.756 69 E CB 3.093 32.799 29.700 0.010 0.000 1.208 69 E HN 0.406 nan 8.360 nan 0.000 0.428 70 V N -0.714 119.023 119.914 -0.295 0.000 2.914 70 V HA 0.683 4.803 4.120 -0.001 0.000 0.314 70 V C -1.198 174.988 176.094 0.154 0.000 1.084 70 V CA -0.830 61.424 62.300 -0.077 0.000 0.963 70 V CB 2.260 33.985 31.823 -0.164 0.000 1.025 70 V HN 0.827 nan 8.190 nan 0.000 0.432 71 W N 4.979 126.319 121.300 0.067 0.000 2.900 71 W HA 0.707 5.367 4.660 -0.000 0.000 0.336 71 W C -1.442 175.227 176.519 0.250 0.000 1.064 71 W CA -0.466 57.010 57.345 0.218 0.000 1.237 71 W CB 2.147 31.757 29.460 0.250 0.000 1.391 71 W HN 1.048 nan 8.180 nan 0.000 0.468 72 Q N 3.646 123.336 119.800 -0.183 0.000 2.522 72 Q HA 0.732 5.071 4.340 -0.001 0.000 0.285 72 Q C -1.522 174.106 176.000 -0.620 0.000 0.982 72 Q CA -0.961 54.683 55.803 -0.266 0.000 0.805 72 Q CB 1.824 30.489 28.738 -0.122 0.000 1.457 72 Q HN 0.396 nan 8.270 nan 0.000 0.394 73 A N 1.231 123.461 122.820 -0.985 0.000 2.313 73 A HA 0.484 4.804 4.320 -0.001 0.000 0.261 73 A C -0.350 176.920 177.584 -0.523 0.000 1.090 73 A CA 0.088 51.486 52.037 -1.065 0.000 0.807 73 A CB 0.066 18.412 19.000 -1.090 0.000 1.055 73 A HN 0.859 nan 8.150 nan 0.000 0.492 74 D N -0.305 119.809 120.400 -0.476 0.000 2.433 74 D HA 0.413 5.052 4.640 -0.001 0.000 0.255 74 D C 1.132 177.097 176.300 -0.560 0.000 1.226 74 D CA 0.116 53.684 54.000 -0.720 0.000 1.015 74 D CB 0.345 40.799 40.800 -0.577 0.000 1.091 74 D HN 0.483 nan 8.370 nan 0.000 0.527 75 A N 0.123 122.598 122.820 -0.575 0.000 2.042 75 A HA -0.256 4.064 4.320 -0.001 0.000 0.222 75 A C 1.507 178.922 177.584 -0.282 0.000 1.167 75 A CA 1.490 53.298 52.037 -0.383 0.000 0.649 75 A CB -0.792 18.015 19.000 -0.322 0.000 0.809 75 A HN 0.568 nan 8.150 nan 0.000 0.457 76 N N -0.672 117.870 118.700 -0.263 0.000 2.383 76 N HA 0.190 4.930 4.740 -0.001 0.000 0.192 76 N C 0.974 176.367 175.510 -0.194 0.000 1.141 76 N CA 0.906 53.842 53.050 -0.190 0.000 0.851 76 N CB 0.099 38.500 38.487 -0.143 0.000 0.976 76 N HN 0.644 nan 8.380 nan 0.000 0.465 77 G N 0.943 109.584 108.800 -0.264 0.000 2.246 77 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.273 77 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.273 77 G C -0.338 174.401 174.900 -0.268 0.000 1.055 77 G CA 0.022 44.953 45.100 -0.283 0.000 0.851 77 G HN 0.405 nan 8.290 nan 0.000 0.500 78 E N -1.183 118.841 120.200 -0.293 0.000 2.238 78 E HA 0.541 4.891 4.350 -0.001 0.000 0.267 78 E C -0.892 175.538 176.600 -0.283 0.000 0.887 78 E CA -0.992 55.292 56.400 -0.194 0.000 0.769 78 E CB 1.296 30.945 29.700 -0.086 0.000 1.187 78 E HN 0.216 nan 8.360 nan 0.000 0.416 79 Y N 1.881 122.135 120.300 -0.078 0.000 2.383 79 Y HA 0.106 4.656 4.550 -0.000 0.000 0.344 79 Y C 0.148 176.044 175.900 -0.008 0.000 0.986 79 Y CA -0.458 57.558 58.100 -0.139 0.000 1.175 79 Y CB 0.995 39.402 38.460 -0.089 0.000 1.152 79 Y HN 0.214 nan 8.280 nan 0.000 0.511 80 Q N 3.951 123.826 119.800 0.125 0.000 2.566 80 Q HA 0.050 4.390 4.340 -0.001 0.000 0.221 80 Q C 0.478 176.646 176.000 0.280 0.000 1.195 80 Q CA -0.176 55.733 55.803 0.176 0.000 0.967 80 Q CB 0.522 29.362 28.738 0.171 0.000 1.337 80 Q HN 0.820 nan 8.270 nan 0.000 0.553 81 D N 0.380 120.998 120.400 0.362 0.000 2.194 81 D HA -0.092 4.547 4.640 -0.001 0.000 0.204 81 D C 0.332 176.804 176.300 0.287 0.000 0.964 81 D CA 0.325 54.592 54.000 0.445 0.000 0.846 81 D CB 0.131 41.165 40.800 0.390 0.000 0.962 81 D HN 0.253 nan 8.370 nan 0.000 0.490 82 A N 0.543 123.483 122.820 0.201 0.000 2.785 82 A HA 0.156 4.476 4.320 -0.001 0.000 0.294 82 A C -0.659 177.023 177.584 0.164 0.000 1.597 82 A CA -0.472 51.656 52.037 0.151 0.000 1.283 82 A CB -1.488 17.573 19.000 0.102 0.000 1.088 82 A HN 0.300 nan 8.150 nan 0.000 0.568 83 Y N 3.174 123.525 120.300 0.086 0.000 2.620 83 Y HA 0.245 4.795 4.550 -0.000 0.000 0.330 83 Y C 0.354 176.293 175.900 0.065 0.000 1.186 83 Y CA 1.047 59.200 58.100 0.087 0.000 1.467 83 Y CB 0.301 38.815 38.460 0.089 0.000 1.262 83 Y HN 0.719 nan 8.280 nan 0.000 0.550 84 N N 5.409 123.916 118.700 -0.322 0.000 2.452 84 N HA 0.103 4.843 4.740 -0.001 0.000 0.277 84 N C -0.443 174.882 175.510 -0.308 0.000 1.078 84 N CA -0.526 52.425 53.050 -0.166 0.000 0.947 84 N CB 1.124 39.577 38.487 -0.057 0.000 1.655 84 N HN 0.823 nan 8.380 nan 0.000 0.490 85 L N 1.928 123.061 121.223 -0.150 0.000 2.456 85 L HA 0.028 4.368 4.340 -0.001 0.000 0.224 85 L C 1.399 178.232 176.870 -0.063 0.000 1.148 85 L CA 0.957 55.739 54.840 -0.097 0.000 0.825 85 L CB 0.075 42.150 42.059 0.027 0.000 0.937 85 L HN 0.609 nan 8.230 nan 0.000 0.450 86 E N -0.745 119.422 120.200 -0.054 0.000 2.318 86 E HA -0.015 4.335 4.350 -0.001 0.000 0.193 86 E C 0.363 176.945 176.600 -0.030 0.000 0.998 86 E CA -0.299 56.086 56.400 -0.024 0.000 0.859 86 E CB 0.230 29.925 29.700 -0.007 0.000 0.812 86 E HN 0.394 nan 8.360 nan 0.000 0.492 87 N N 0.679 119.339 118.700 -0.067 0.000 2.329 87 N HA -0.067 4.673 4.740 -0.001 0.000 0.237 87 N C 0.562 176.063 175.510 -0.014 0.000 1.258 87 N CA 0.362 53.383 53.050 -0.048 0.000 0.866 87 N CB 0.843 39.270 38.487 -0.099 0.000 1.102 87 N HN 0.081 nan 8.380 nan 0.000 0.440 88 A N 1.342 124.186 122.820 0.040 0.000 1.970 88 A HA 0.033 4.352 4.320 -0.001 0.000 0.216 88 A C 0.384 178.061 177.584 0.155 0.000 1.170 88 A CA 0.975 53.064 52.037 0.086 0.000 0.645 88 A CB -0.089 18.965 19.000 0.090 0.000 0.816 88 A HN 0.584 nan 8.150 nan 0.000 0.447 89 F N -0.456 119.468 119.950 -0.042 0.000 2.591 89 F HA 0.542 5.068 4.527 -0.001 0.000 0.309 89 F C -1.657 174.107 175.800 -0.060 0.000 1.098 89 F CA -1.362 56.603 58.000 -0.058 0.000 0.937 89 F CB 1.445 40.398 39.000 -0.080 0.000 1.250 89 F HN -0.049 nan 8.300 nan 0.000 0.447 90 N N 2.958 121.043 118.700 -1.025 0.000 2.258 90 N HA 0.229 4.969 4.740 -0.001 0.000 0.299 90 N C -0.266 174.613 175.510 -1.053 0.000 1.047 90 N CA -0.434 52.205 53.050 -0.686 0.000 0.814 90 N CB 2.217 40.461 38.487 -0.404 0.000 1.413 90 N HN 0.600 nan 8.380 nan 0.000 0.478 91 S N 0.592 116.051 115.700 -0.401 0.000 2.461 91 S HA 0.061 4.531 4.470 -0.001 0.000 0.228 91 S C 0.263 174.922 174.600 0.099 0.000 1.005 91 S CA 0.531 58.582 58.200 -0.248 0.000 0.942 91 S CB -0.033 62.941 63.200 -0.377 0.000 0.776 91 S HN 0.535 nan 8.310 nan 0.000 0.514 92 F N 0.820 120.929 119.950 0.265 0.000 2.480 92 F HA 0.682 5.208 4.527 -0.001 0.000 0.329 92 F C 0.233 176.177 175.800 0.241 0.000 1.091 92 F CA -0.322 57.919 58.000 0.401 0.000 0.972 92 F CB 1.370 40.654 39.000 0.472 0.000 1.150 92 F HN 0.023 nan 8.300 nan 0.000 0.467 93 G N 4.534 112.858 108.800 -0.793 0.000 2.660 93 G HA2 0.635 4.595 3.960 -0.001 0.000 0.290 93 G HA3 0.635 4.595 3.960 -0.001 0.000 0.290 93 G C -1.996 172.441 174.900 -0.771 0.000 1.432 93 G CA -1.146 43.636 45.100 -0.530 0.000 0.807 93 G HN 0.692 nan 8.290 nan 0.000 0.485 94 R N -0.750 119.484 120.500 -0.443 0.000 2.771 94 R HA 0.830 5.170 4.340 -0.001 0.000 0.274 94 R C -1.140 174.792 176.300 -0.612 0.000 0.987 94 R CA -0.780 55.064 56.100 -0.426 0.000 0.908 94 R CB 2.386 32.686 30.300 -0.000 0.000 1.213 94 R HN 0.667 nan 8.270 nan 0.000 0.468 95 T N -0.543 113.615 114.554 -0.660 0.000 2.762 95 T HA 0.807 5.157 4.350 -0.001 0.000 0.301 95 T C -1.838 172.710 174.700 -0.252 0.000 1.299 95 T CA -0.290 61.362 62.100 -0.747 0.000 1.005 95 T CB 1.979 70.541 68.868 -0.509 0.000 1.377 95 T HN 0.764 nan 8.240 nan 0.000 0.504 96 A N 0.886 123.730 122.820 0.041 0.000 2.610 96 A HA 0.791 5.111 4.320 -0.001 0.000 0.291 96 A C -0.275 177.481 177.584 0.286 0.000 1.086 96 A CA -0.300 51.912 52.037 0.292 0.000 0.677 96 A CB 1.063 20.437 19.000 0.623 0.000 1.278 96 A HN 1.256 nan 8.150 nan 0.000 0.414 97 T N -0.353 114.367 114.554 0.277 0.000 2.875 97 T HA 0.587 4.936 4.350 -0.001 0.000 0.284 97 T C 0.430 175.154 174.700 0.041 0.000 0.995 97 T CA 0.282 62.509 62.100 0.212 0.000 1.060 97 T CB 0.666 69.676 68.868 0.237 0.000 0.967 97 T HN 1.479 nan 8.240 nan 0.000 0.476 98 T N 1.153 115.706 114.554 -0.002 0.000 2.930 98 T HA 0.203 4.553 4.350 -0.001 0.000 0.306 98 T C 0.634 175.312 174.700 -0.037 0.000 1.045 98 T CA -0.647 61.380 62.100 -0.121 0.000 1.134 98 T CB -0.036 68.816 68.868 -0.027 0.000 0.961 98 T HN 0.437 nan 8.240 nan 0.000 0.545 99 F N 1.204 121.177 119.950 0.039 0.000 2.451 99 F HA 0.047 4.574 4.527 -0.001 0.000 0.299 99 F C 1.901 177.717 175.800 0.027 0.000 1.101 99 F CA 0.061 58.078 58.000 0.027 0.000 1.436 99 F CB -0.722 38.279 39.000 0.003 0.000 1.074 99 F HN 0.661 nan 8.300 nan 0.000 0.553 100 D N 0.358 120.853 120.400 0.158 0.000 2.296 100 D HA 0.050 4.690 4.640 -0.001 0.000 0.248 100 D C 2.261 178.604 176.300 0.072 0.000 1.162 100 D CA 0.811 54.871 54.000 0.101 0.000 0.956 100 D CB -1.071 39.773 40.800 0.073 0.000 1.011 100 D HN 0.090 nan 8.370 nan 0.000 0.404 101 A N 0.200 123.049 122.820 0.047 0.000 1.908 101 A HA 0.208 4.527 4.320 -0.001 0.000 0.218 101 A C 1.976 179.572 177.584 0.020 0.000 1.181 101 A CA 2.817 54.871 52.037 0.028 0.000 0.627 101 A CB -1.237 17.771 19.000 0.013 0.000 0.818 101 A HN 0.986 nan 8.150 nan 0.000 0.445 102 G N -0.922 107.897 108.800 0.030 0.000 2.165 102 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.226 102 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.226 102 G C -0.174 174.729 174.900 0.004 0.000 1.035 102 G CA 0.511 45.632 45.100 0.035 0.000 0.744 102 G HN 0.873 nan 8.290 nan 0.000 0.501 103 E N 0.047 120.242 120.200 -0.008 0.000 2.227 103 E HA 0.674 5.023 4.350 -0.001 0.000 0.268 103 E C 0.583 177.177 176.600 -0.009 0.000 0.907 103 E CA -1.432 54.913 56.400 -0.092 0.000 0.786 103 E CB 1.231 30.848 29.700 -0.139 0.000 1.191 103 E HN 0.428 nan 8.360 nan 0.000 0.411 104 W N 2.317 123.604 121.300 -0.022 0.000 2.647 104 W HA 0.673 5.332 4.660 -0.000 0.000 0.353 104 W C -1.009 175.466 176.519 -0.073 0.000 1.080 104 W CA -0.956 56.360 57.345 -0.050 0.000 1.208 104 W CB 0.788 30.211 29.460 -0.062 0.000 1.396 104 W HN 0.567 nan 8.180 nan 0.000 0.573 105 T N -0.011 114.650 114.554 0.178 0.000 2.916 105 T HA 0.659 5.009 4.350 -0.001 0.000 0.305 105 T C -1.862 172.820 174.700 -0.031 0.000 1.119 105 T CA -0.712 61.375 62.100 -0.021 0.000 1.008 105 T CB 2.233 71.012 68.868 -0.149 0.000 1.129 105 T HN 0.540 nan 8.240 nan 0.000 0.480 106 L N 1.853 123.003 121.223 -0.120 0.000 2.422 106 L HA 0.629 4.968 4.340 -0.001 0.000 0.264 106 L C -1.372 175.293 176.870 -0.343 0.000 0.984 106 L CA -0.491 54.249 54.840 -0.167 0.000 0.819 106 L CB 2.116 44.208 42.059 0.055 0.000 1.330 106 L HN 0.863 nan 8.230 nan 0.000 0.410 107 H N 3.056 122.149 119.070 0.038 0.000 2.708 107 H HA 0.590 5.146 4.556 -0.001 0.000 0.320 107 H C -0.606 174.756 175.328 0.055 0.000 0.991 107 H CA -0.185 55.900 56.048 0.062 0.000 1.243 107 H CB 1.833 31.633 29.762 0.063 0.000 1.446 107 H HN 0.709 nan 8.280 nan 0.000 0.502 108 T N 1.459 116.102 114.554 0.148 0.000 2.606 108 T HA 0.503 4.853 4.350 -0.001 0.000 0.289 108 T C -1.153 173.527 174.700 -0.033 0.000 1.113 108 T CA -0.262 61.903 62.100 0.107 0.000 1.106 108 T CB 0.981 69.930 68.868 0.135 0.000 1.611 108 T HN 0.338 nan 8.240 nan 0.000 0.471 109 V N 0.542 120.406 119.914 -0.083 0.000 2.876 109 V HA 0.766 4.885 4.120 -0.001 0.000 0.312 109 V C -0.419 175.545 176.094 -0.217 0.000 1.085 109 V CA -1.104 61.049 62.300 -0.245 0.000 0.945 109 V CB 1.500 33.049 31.823 -0.457 0.000 1.017 109 V HN 1.014 nan 8.190 nan 0.000 0.428 110 K N 5.296 125.547 120.400 -0.249 0.000 2.472 110 K HA 0.292 4.612 4.320 -0.001 0.000 0.280 110 K C -2.176 174.195 176.600 -0.381 0.000 1.028 110 K CA -0.959 55.081 56.287 -0.412 0.000 1.045 110 K CB 0.546 32.743 32.500 -0.504 0.000 0.902 110 K HN 0.742 nan 8.250 nan 0.000 0.478 111 P HA 0.098 nan 4.420 nan 0.000 0.274 111 P C -0.244 176.856 177.300 -0.334 0.000 1.237 111 P CA -0.416 62.474 63.100 -0.350 0.000 0.793 111 P CB 1.094 32.605 31.700 -0.314 0.000 0.977 112 G N 0.614 109.213 108.800 -0.335 0.000 2.522 112 G HA2 0.414 4.373 3.960 -0.001 0.000 0.304 112 G HA3 0.414 4.373 3.960 -0.001 0.000 0.304 112 G C -0.473 174.282 174.900 -0.243 0.000 1.210 112 G CA -0.651 44.294 45.100 -0.259 0.000 0.960 112 G HN 0.357 nan 8.290 nan 0.000 0.497 113 V N -0.062 119.755 119.914 -0.163 0.000 2.715 113 V HA 0.401 4.521 4.120 -0.001 0.000 0.299 113 V C 0.639 176.677 176.094 -0.093 0.000 1.054 113 V CA -0.158 62.081 62.300 -0.103 0.000 1.077 113 V CB 0.936 32.730 31.823 -0.049 0.000 0.972 113 V HN 0.792 nan 8.190 nan 0.000 0.484 114 V N 2.469 122.361 119.914 -0.036 0.000 2.876 114 V HA 0.734 4.854 4.120 -0.001 0.000 0.312 114 V C -0.623 175.510 176.094 0.065 0.000 1.085 114 V CA -0.967 61.343 62.300 0.018 0.000 0.945 114 V CB 2.363 34.214 31.823 0.046 0.000 1.017 114 V HN 0.763 nan 8.190 nan 0.000 0.428 115 N N 3.311 122.044 118.700 0.056 0.000 2.495 115 N HA 0.457 5.197 4.740 -0.001 0.000 0.280 115 N C -0.289 175.251 175.510 0.050 0.000 1.168 115 N CA -0.440 52.638 53.050 0.048 0.000 0.978 115 N CB 0.860 39.366 38.487 0.031 0.000 1.191 115 N HN 1.039 nan 8.380 nan 0.000 0.497 116 N N -0.496 118.223 118.700 0.033 0.000 2.405 116 N HA 0.263 5.002 4.740 -0.001 0.000 0.269 116 N C 0.656 176.172 175.510 0.010 0.000 1.249 116 N CA -0.423 52.635 53.050 0.014 0.000 0.974 116 N CB -0.051 38.434 38.487 -0.003 0.000 1.204 116 N HN 0.434 nan 8.380 nan 0.000 0.565 117 A N -0.571 122.249 122.820 -0.001 0.000 2.024 117 A HA -0.020 4.300 4.320 -0.001 0.000 0.220 117 A C 1.945 179.531 177.584 0.004 0.000 1.164 117 A CA 2.071 54.108 52.037 0.001 0.000 0.643 117 A CB -1.348 17.648 19.000 -0.006 0.000 0.806 117 A HN 0.888 nan 8.150 nan 0.000 0.451 118 A N -2.254 120.568 122.820 0.003 0.000 2.251 118 A HA 0.422 4.741 4.320 -0.001 0.000 0.209 118 A C 1.807 179.396 177.584 0.008 0.000 1.187 118 A CA 1.164 53.204 52.037 0.005 0.000 0.823 118 A CB -0.744 18.258 19.000 0.004 0.000 0.846 118 A HN 1.852 nan 8.150 nan 0.000 0.486 119 G N -1.721 107.086 108.800 0.011 0.000 2.175 119 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.244 119 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.244 119 G C 0.175 175.084 174.900 0.014 0.000 0.982 119 G CA 0.068 45.176 45.100 0.013 0.000 0.641 119 G HN 0.816 nan 8.290 nan 0.000 0.527 120 V N 2.932 122.855 119.914 0.015 0.000 2.530 120 V HA 0.467 4.587 4.120 -0.001 0.000 0.282 120 V C -1.351 174.759 176.094 0.027 0.000 1.048 120 V CA -1.415 60.896 62.300 0.018 0.000 0.997 120 V CB 1.290 33.121 31.823 0.015 0.000 0.987 120 V HN 0.209 nan 8.190 nan 0.000 0.477 121 P HA 0.282 nan 4.420 nan 0.000 0.275 121 P C -0.734 176.607 177.300 0.067 0.000 1.227 121 P CA -0.191 62.935 63.100 0.043 0.000 0.781 121 P CB 0.648 32.367 31.700 0.031 0.000 0.906 122 M N 1.540 121.202 119.600 0.103 0.000 2.472 122 M HA 0.542 5.021 4.480 -0.001 0.000 0.331 122 M C 0.493 176.931 176.300 0.229 0.000 1.170 122 M CA -0.995 54.407 55.300 0.171 0.000 1.009 122 M CB 2.016 34.734 32.600 0.196 0.000 1.672 122 M HN 0.298 nan 8.290 nan 0.000 0.453 123 A N 2.947 125.963 122.820 0.327 0.000 2.483 123 A HA 0.406 4.726 4.320 -0.001 0.000 0.238 123 A C -2.417 175.356 177.584 0.315 0.000 1.070 123 A CA -0.967 51.272 52.037 0.338 0.000 0.770 123 A CB -0.872 18.392 19.000 0.440 0.000 1.008 123 A HN 0.440 nan 8.150 nan 0.000 0.497 124 P HA 0.107 nan 4.420 nan 0.000 0.264 124 P C -0.454 176.836 177.300 -0.016 0.000 1.179 124 P CA 1.030 64.122 63.100 -0.014 0.000 0.763 124 P CB 0.215 31.908 31.700 -0.013 0.000 0.806 125 H N 0.527 119.509 119.070 -0.147 0.000 3.024 125 H HA 0.453 5.008 4.556 -0.000 0.000 0.324 125 H C -1.564 173.605 175.328 -0.265 0.000 1.347 125 H CA -0.886 54.894 56.048 -0.447 0.000 1.182 125 H CB 0.464 29.642 29.762 -0.973 0.000 1.889 125 H HN 0.162 nan 8.280 nan 0.000 0.528 126 I N 2.188 122.636 120.570 -0.203 0.000 2.404 126 I HA 0.189 4.358 4.170 -0.001 0.000 0.293 126 I C -0.339 175.790 176.117 0.020 0.000 0.992 126 I CA -0.880 60.366 61.300 -0.090 0.000 1.149 126 I CB 1.704 39.612 38.000 -0.153 0.000 1.315 126 I HN 0.397 nan 8.210 nan 0.000 0.446 127 N N 7.379 126.178 118.700 0.164 0.000 2.472 127 N HA 0.548 5.287 4.740 -0.001 0.000 0.277 127 N C -0.722 174.908 175.510 0.200 0.000 1.081 127 N CA -0.150 53.038 53.050 0.230 0.000 0.973 127 N CB 2.238 40.936 38.487 0.352 0.000 1.105 127 N HN 0.433 nan 8.380 nan 0.000 0.470 128 I N 0.542 121.238 120.570 0.211 0.000 2.608 128 I HA 0.258 4.428 4.170 -0.001 0.000 0.295 128 I C -0.226 176.006 176.117 0.192 0.000 1.049 128 I CA -0.637 60.743 61.300 0.134 0.000 1.063 128 I CB 2.068 40.115 38.000 0.078 0.000 1.248 128 I HN 0.216 nan 8.210 nan 0.000 0.424 129 S N 5.264 121.005 115.700 0.069 0.000 2.561 129 S HA 0.603 5.072 4.470 -0.001 0.000 0.303 129 S C -0.939 173.493 174.600 -0.280 0.000 1.110 129 S CA -0.448 57.696 58.200 -0.094 0.000 1.034 129 S CB 1.813 64.989 63.200 -0.040 0.000 1.010 129 S HN 0.399 nan 8.310 nan 0.000 0.482 130 L N 4.055 125.030 121.223 -0.414 0.000 2.322 130 L HA 0.798 5.138 4.340 -0.001 0.000 0.281 130 L C -1.799 174.777 176.870 -0.490 0.000 1.014 130 L CA -0.168 54.488 54.840 -0.306 0.000 0.815 130 L CB 0.480 42.444 42.059 -0.158 0.000 1.247 130 L HN 0.544 nan 8.230 nan 0.000 0.421 131 F N 4.028 124.002 119.950 0.039 0.000 2.577 131 F HA 0.942 5.469 4.527 -0.001 0.000 0.318 131 F C 0.232 176.083 175.800 0.085 0.000 1.065 131 F CA -0.060 57.995 58.000 0.092 0.000 0.929 131 F CB 2.149 41.272 39.000 0.205 0.000 1.237 131 F HN 0.772 nan 8.300 nan 0.000 0.468 132 A N 1.610 124.561 122.820 0.217 0.000 2.489 132 A HA 0.521 4.841 4.320 -0.001 0.000 0.293 132 A C -1.306 176.317 177.584 0.064 0.000 1.004 132 A CA -1.070 51.046 52.037 0.132 0.000 0.626 132 A CB 1.095 20.161 19.000 0.110 0.000 1.345 132 A HN 0.829 nan 8.150 nan 0.000 0.447 133 R N 0.317 120.836 120.500 0.031 0.000 2.623 133 R HA 0.412 4.752 4.340 -0.001 0.000 0.271 133 R C 1.080 177.380 176.300 -0.001 0.000 1.043 133 R CA 1.590 57.683 56.100 -0.012 0.000 1.083 133 R CB 0.169 30.440 30.300 -0.047 0.000 0.974 133 R HN 2.552 nan 8.270 nan 0.000 0.436 134 G N 3.527 112.320 108.800 -0.011 0.000 2.199 134 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.254 134 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.254 134 G C 0.136 175.023 174.900 -0.022 0.000 0.982 134 G CA 0.244 45.337 45.100 -0.012 0.000 0.632 134 G HN 0.577 nan 8.290 nan 0.000 0.529 135 I N 1.927 122.486 120.570 -0.018 0.000 2.371 135 I HA 0.227 4.397 4.170 -0.001 0.000 0.282 135 I C 0.995 177.096 176.117 -0.027 0.000 1.031 135 I CA -0.940 60.332 61.300 -0.047 0.000 1.180 135 I CB 1.068 39.028 38.000 -0.066 0.000 1.336 135 I HN -0.048 nan 8.210 nan 0.000 0.467 136 N N 5.240 123.915 118.700 -0.041 0.000 2.166 136 N HA -0.033 4.707 4.740 -0.001 0.000 0.186 136 N C 0.383 175.882 175.510 -0.018 0.000 1.019 136 N CA 1.423 54.459 53.050 -0.024 0.000 0.856 136 N CB 0.657 39.124 38.487 -0.033 0.000 0.993 136 N HN 0.526 nan 8.380 nan 0.000 0.426 137 I N 1.326 121.852 120.570 -0.074 0.000 2.619 137 I HA 0.088 4.258 4.170 -0.001 0.000 0.292 137 I C -0.249 175.719 176.117 -0.249 0.000 1.100 137 I CA -0.907 60.325 61.300 -0.113 0.000 1.043 137 I CB 1.589 39.491 38.000 -0.163 0.000 1.239 137 I HN 0.117 nan 8.210 nan 0.000 0.420 138 H N 6.493 125.388 119.070 -0.291 0.000 2.913 138 H HA 0.229 4.784 4.556 -0.001 0.000 0.365 138 H C -1.357 173.592 175.328 -0.631 0.000 1.155 138 H CA -0.222 55.451 56.048 -0.626 0.000 1.417 138 H CB 0.500 29.488 29.762 -1.290 0.000 1.386 138 H HN 0.478 nan 8.280 nan 0.000 0.614 139 L N 2.652 123.495 121.223 -0.633 0.000 2.317 139 L HA 0.250 4.589 4.340 -0.001 0.000 0.281 139 L C 0.217 176.864 176.870 -0.372 0.000 1.024 139 L CA -0.670 53.810 54.840 -0.599 0.000 0.810 139 L CB 1.204 42.736 42.059 -0.878 0.000 1.240 139 L HN 0.574 nan 8.230 nan 0.000 0.427 140 H N 1.354 120.433 119.070 0.015 0.000 2.459 140 H HA 0.507 5.062 4.556 -0.001 0.000 0.332 140 H C -0.455 175.162 175.328 0.482 0.000 1.094 140 H CA -0.170 56.040 56.048 0.269 0.000 1.224 140 H CB 2.314 32.277 29.762 0.335 0.000 1.449 140 H HN 0.511 nan 8.280 nan 0.000 0.484 141 T N 2.159 117.084 114.554 0.618 0.000 2.754 141 T HA 0.515 4.865 4.350 -0.001 0.000 0.296 141 T C -1.027 173.982 174.700 0.516 0.000 1.205 141 T CA -0.772 61.656 62.100 0.547 0.000 1.009 141 T CB 1.806 70.912 68.868 0.397 0.000 1.368 141 T HN 0.614 nan 8.240 nan 0.000 0.509 142 R N 1.207 121.988 120.500 0.468 0.000 2.628 142 R HA 0.569 4.909 4.340 -0.001 0.000 0.288 142 R C -1.259 175.001 176.300 -0.067 0.000 0.980 142 R CA -0.789 55.428 56.100 0.194 0.000 0.891 142 R CB 2.086 32.508 30.300 0.203 0.000 1.188 142 R HN 0.537 nan 8.270 nan 0.000 0.450 143 L N 3.550 124.505 121.223 -0.447 0.000 2.275 143 L HA 0.476 4.815 4.340 -0.001 0.000 0.288 143 L C -1.400 175.003 176.870 -0.777 0.000 1.046 143 L CA -0.463 53.827 54.840 -0.917 0.000 0.805 143 L CB 0.448 41.857 42.059 -1.083 0.000 1.193 143 L HN 0.562 nan 8.230 nan 0.000 0.426 144 Y N 3.635 123.579 120.300 -0.593 0.000 2.549 144 Y HA 0.532 5.082 4.550 -0.001 0.000 0.339 144 Y C -0.624 174.916 175.900 -0.601 0.000 1.053 144 Y CA -0.424 57.404 58.100 -0.454 0.000 1.105 144 Y CB 1.772 40.164 38.460 -0.112 0.000 1.258 144 Y HN 0.353 nan 8.280 nan 0.000 0.478 145 F N 1.043 121.008 119.950 0.025 0.000 2.436 145 F HA 0.229 4.755 4.527 -0.000 0.000 0.340 145 F C 1.041 176.896 175.800 0.092 0.000 1.113 145 F CA -1.387 56.563 58.000 -0.083 0.000 1.022 145 F CB 0.919 39.668 39.000 -0.419 0.000 1.128 145 F HN 0.559 nan 8.300 nan 0.000 0.466 146 D N 0.507 121.101 120.400 0.324 0.000 2.265 146 D HA -0.229 4.411 4.640 -0.001 0.000 0.208 146 D C 0.944 177.377 176.300 0.221 0.000 0.977 146 D CA 1.328 55.472 54.000 0.240 0.000 0.871 146 D CB -0.546 40.380 40.800 0.209 0.000 0.925 146 D HN 0.613 nan 8.370 nan 0.000 0.485 147 D N -0.134 120.438 120.400 0.286 0.000 2.319 147 D HA -0.073 4.567 4.640 -0.001 0.000 0.230 147 D C 0.339 176.726 176.300 0.146 0.000 1.094 147 D CA 0.084 54.206 54.000 0.202 0.000 0.856 147 D CB -0.203 40.731 40.800 0.224 0.000 0.915 147 D HN 0.155 nan 8.370 nan 0.000 0.517 148 E N -0.015 120.280 120.200 0.158 0.000 2.995 148 E HA 0.305 4.655 4.350 -0.001 0.000 0.203 148 E C 1.237 177.901 176.600 0.106 0.000 0.980 148 E CA -0.159 56.315 56.400 0.123 0.000 1.172 148 E CB 0.895 30.690 29.700 0.159 0.000 1.088 148 E HN 0.279 nan 8.360 nan 0.000 0.463 149 A N 1.055 123.928 122.820 0.089 0.000 1.940 149 A HA -0.325 3.995 4.320 -0.001 0.000 0.221 149 A C 2.112 179.722 177.584 0.043 0.000 1.190 149 A CA 1.752 53.825 52.037 0.060 0.000 0.647 149 A CB -0.337 18.693 19.000 0.051 0.000 0.821 149 A HN 0.270 nan 8.150 nan 0.000 0.457 150 Q N -0.957 118.868 119.800 0.041 0.000 2.124 150 Q HA -0.082 4.257 4.340 -0.001 0.000 0.202 150 Q C 2.436 178.456 176.000 0.033 0.000 0.977 150 Q CA 1.413 57.234 55.803 0.030 0.000 0.850 150 Q CB -0.381 28.372 28.738 0.025 0.000 0.901 150 Q HN 0.725 nan 8.270 nan 0.000 0.429 151 A N 1.523 124.373 122.820 0.051 0.000 1.872 151 A HA -0.179 4.141 4.320 -0.001 0.000 0.214 151 A C 1.755 179.376 177.584 0.063 0.000 1.187 151 A CA 1.345 53.422 52.037 0.066 0.000 0.614 151 A CB -0.473 18.584 19.000 0.094 0.000 0.826 151 A HN 0.277 nan 8.150 nan 0.000 0.442 152 N N 0.910 119.645 118.700 0.059 0.000 2.192 152 N HA -0.160 4.580 4.740 -0.001 0.000 0.188 152 N C 1.703 177.178 175.510 -0.058 0.000 1.013 152 N CA 1.601 54.636 53.050 -0.024 0.000 0.863 152 N CB -0.576 37.888 38.487 -0.039 0.000 0.990 152 N HN 0.502 nan 8.380 nan 0.000 0.430 153 A N 0.729 123.538 122.820 -0.018 0.000 2.015 153 A HA -0.051 4.269 4.320 -0.001 0.000 0.219 153 A C 2.032 179.607 177.584 -0.016 0.000 1.163 153 A CA 1.133 53.158 52.037 -0.020 0.000 0.646 153 A CB -0.004 18.993 19.000 -0.005 0.000 0.806 153 A HN 0.043 nan 8.150 nan 0.000 0.448 154 K N -0.977 119.422 120.400 -0.002 0.000 2.323 154 K HA 0.068 4.388 4.320 -0.001 0.000 0.197 154 K C 0.604 177.210 176.600 0.010 0.000 1.043 154 K CA 0.018 56.309 56.287 0.007 0.000 0.997 154 K CB -1.006 31.506 32.500 0.019 0.000 0.807 154 K HN 0.443 nan 8.250 nan 0.000 0.497 155 C N 4.831 124.136 119.300 0.009 0.000 2.523 155 C HA 0.007 4.467 4.460 -0.001 0.000 0.406 155 C C -0.670 174.322 174.990 0.003 0.000 1.449 155 C CA -1.296 57.738 59.018 0.027 0.000 1.588 155 C CB 0.283 28.044 27.740 0.036 0.000 2.514 155 C HN 0.297 nan 8.230 nan 0.000 0.606 156 P HA -0.074 nan 4.420 nan 0.000 0.221 156 P C 1.486 178.780 177.300 -0.009 0.000 1.150 156 P CA 1.328 64.429 63.100 0.002 0.000 0.800 156 P CB 0.076 31.778 31.700 0.003 0.000 0.787 157 V N -0.006 119.900 119.914 -0.014 0.000 2.302 157 V HA -0.145 3.974 4.120 -0.001 0.000 0.243 157 V C 2.612 178.714 176.094 0.014 0.000 1.036 157 V CA 1.108 63.387 62.300 -0.035 0.000 1.020 157 V CB -1.233 30.522 31.823 -0.114 0.000 0.657 157 V HN -0.013 nan 8.190 nan 0.000 0.453 158 L N 0.998 122.204 121.223 -0.028 0.000 2.079 158 L HA -0.152 4.187 4.340 -0.001 0.000 0.210 158 L C 2.063 178.912 176.870 -0.034 0.000 1.081 158 L CA 1.820 56.607 54.840 -0.088 0.000 0.752 158 L CB -1.047 40.799 42.059 -0.354 0.000 0.896 158 L HN 0.357 nan 8.230 nan 0.000 0.433 159 N N -0.935 117.749 118.700 -0.028 0.000 2.512 159 N HA -0.071 4.669 4.740 -0.001 0.000 0.183 159 N C 1.733 177.249 175.510 0.011 0.000 1.073 159 N CA 0.648 53.691 53.050 -0.012 0.000 0.911 159 N CB -0.107 38.372 38.487 -0.013 0.000 0.964 159 N HN 0.385 nan 8.380 nan 0.000 0.447 160 L N 0.371 121.613 121.223 0.032 0.000 2.395 160 L HA 0.131 4.471 4.340 -0.001 0.000 0.218 160 L C 0.375 177.284 176.870 0.064 0.000 1.130 160 L CA 0.214 55.085 54.840 0.050 0.000 0.826 160 L CB -0.006 42.091 42.059 0.064 0.000 0.941 160 L HN 0.004 nan 8.230 nan 0.000 0.451 161 I N 0.354 120.963 120.570 0.064 0.000 2.406 161 I HA -0.067 4.102 4.170 -0.001 0.000 0.293 161 I C 1.476 177.603 176.117 0.017 0.000 1.101 161 I CA 0.155 61.483 61.300 0.046 0.000 1.334 161 I CB 0.728 38.749 38.000 0.035 0.000 1.421 161 I HN 0.167 nan 8.210 nan 0.000 0.513 162 E N 4.258 124.468 120.200 0.016 0.000 2.065 162 E HA -0.208 4.141 4.350 -0.001 0.000 0.201 162 E C 0.388 176.986 176.600 -0.002 0.000 1.016 162 E CA 1.247 57.651 56.400 0.007 0.000 0.818 162 E CB 0.267 29.972 29.700 0.008 0.000 0.749 162 E HN 0.547 nan 8.360 nan 0.000 0.453 163 Q N -0.121 119.674 119.800 -0.009 0.000 2.331 163 Q HA 0.122 4.462 4.340 -0.001 0.000 0.257 163 Q C -1.964 174.024 176.000 -0.020 0.000 0.957 163 Q CA -1.812 53.983 55.803 -0.015 0.000 0.923 163 Q CB 1.251 29.978 28.738 -0.019 0.000 1.212 163 Q HN 0.094 nan 8.270 nan 0.000 0.443 164 P HA -0.228 nan 4.420 nan 0.000 0.217 164 P C 0.848 178.132 177.300 -0.027 0.000 1.151 164 P CA 1.495 64.581 63.100 -0.023 0.000 0.849 164 P CB 0.482 32.172 31.700 -0.018 0.000 0.787 165 Q N -0.796 118.989 119.800 -0.026 0.000 2.135 165 Q HA -0.133 4.207 4.340 -0.001 0.000 0.204 165 Q C 2.185 178.162 176.000 -0.038 0.000 0.981 165 Q CA 1.416 57.201 55.803 -0.029 0.000 0.856 165 Q CB -0.603 28.118 28.738 -0.028 0.000 0.902 165 Q HN 0.307 nan 8.270 nan 0.000 0.425 166 R N 0.141 120.614 120.500 -0.044 0.000 2.148 166 R HA -0.005 4.335 4.340 -0.001 0.000 0.227 166 R C 2.125 178.387 176.300 -0.063 0.000 1.103 166 R CA 0.910 56.972 56.100 -0.063 0.000 0.983 166 R CB -0.156 30.103 30.300 -0.068 0.000 0.874 166 R HN 0.244 nan 8.270 nan 0.000 0.451 167 R N 1.055 121.526 120.500 -0.048 0.000 2.096 167 R HA -0.131 4.209 4.340 -0.001 0.000 0.235 167 R C 1.960 178.239 176.300 -0.036 0.000 1.127 167 R CA 1.395 57.465 56.100 -0.050 0.000 0.968 167 R CB -0.152 30.111 30.300 -0.063 0.000 0.861 167 R HN 0.352 nan 8.270 nan 0.000 0.440 168 E N -0.080 120.105 120.200 -0.026 0.000 2.209 168 E HA -0.185 4.165 4.350 -0.001 0.000 0.196 168 E C 1.908 178.520 176.600 0.020 0.000 0.993 168 E CA 1.708 58.107 56.400 -0.001 0.000 0.819 168 E CB -0.186 29.511 29.700 -0.006 0.000 0.745 168 E HN 0.481 nan 8.360 nan 0.000 0.477 169 T N -0.693 113.854 114.554 -0.011 0.000 2.977 169 T HA -0.105 4.245 4.350 -0.001 0.000 0.271 169 T C 1.613 176.369 174.700 0.094 0.000 1.105 169 T CA 0.765 62.851 62.100 -0.024 0.000 1.116 169 T CB -0.156 68.644 68.868 -0.114 0.000 0.878 169 T HN 0.119 nan 8.240 nan 0.000 0.509 170 L N -0.184 121.131 121.223 0.154 0.000 2.607 170 L HA 0.463 4.803 4.340 -0.001 0.000 0.228 170 L C 0.197 177.264 176.870 0.329 0.000 1.123 170 L CA -0.182 54.860 54.840 0.336 0.000 0.890 170 L CB -0.074 42.139 42.059 0.256 0.000 1.103 170 L HN 0.255 nan 8.230 nan 0.000 0.468 171 I N 0.686 121.401 120.570 0.242 0.000 2.321 171 I HA 0.326 4.496 4.170 -0.001 0.000 0.291 171 I C 0.647 176.909 176.117 0.242 0.000 0.998 171 I CA -0.248 61.162 61.300 0.183 0.000 1.227 171 I CB 1.528 39.597 38.000 0.116 0.000 1.368 171 I HN -0.061 nan 8.210 nan 0.000 0.466 172 A N 5.060 127.984 122.820 0.173 0.000 2.388 172 A HA 0.671 4.991 4.320 -0.001 0.000 0.257 172 A C 0.275 178.046 177.584 0.312 0.000 1.095 172 A CA -0.497 51.698 52.037 0.263 0.000 0.791 172 A CB 0.282 19.320 19.000 0.064 0.000 1.029 172 A HN 0.714 nan 8.150 nan 0.000 0.489 173 K N 2.389 122.964 120.400 0.291 0.000 2.263 173 K HA 0.468 4.788 4.320 -0.001 0.000 0.272 173 K C 0.160 176.884 176.600 0.207 0.000 1.033 173 K CA -0.550 55.873 56.287 0.226 0.000 0.884 173 K CB 0.476 33.055 32.500 0.132 0.000 1.107 173 K HN 0.938 nan 8.250 nan 0.000 0.460 174 R N 1.241 121.839 120.500 0.164 0.000 2.590 174 R HA 0.474 4.814 4.340 -0.001 0.000 0.274 174 R C 0.224 176.448 176.300 -0.126 0.000 1.061 174 R CA 0.668 56.655 56.100 -0.189 0.000 1.081 174 R CB -0.019 30.104 30.300 -0.295 0.000 0.984 174 R HN 1.047 nan 8.270 nan 0.000 0.448 175 C N 0.363 119.548 119.300 -0.192 0.000 3.213 175 C HA 0.676 5.136 4.460 -0.001 0.000 0.378 175 C C -1.176 173.737 174.990 -0.129 0.000 2.095 175 C CA -0.909 58.044 59.018 -0.109 0.000 1.161 175 C CB 1.195 28.902 27.740 -0.054 0.000 2.466 175 C HN 0.936 nan 8.230 nan 0.000 0.426 176 E N -0.386 119.769 120.200 -0.075 0.000 2.331 176 E HA 0.707 5.056 4.350 -0.001 0.000 0.275 176 E C -1.949 174.633 176.600 -0.030 0.000 0.895 176 E CA -0.453 55.913 56.400 -0.056 0.000 0.753 176 E CB 2.403 32.075 29.700 -0.047 0.000 1.216 176 E HN 0.692 nan 8.360 nan 0.000 0.434 177 V N 4.475 124.379 119.914 -0.016 0.000 2.443 177 V HA 0.251 4.371 4.120 -0.001 0.000 0.293 177 V C -0.731 175.370 176.094 0.011 0.000 1.021 177 V CA -0.656 61.644 62.300 -0.001 0.000 0.848 177 V CB 1.691 33.517 31.823 0.004 0.000 0.998 177 V HN 0.963 nan 8.190 nan 0.000 0.424 178 D N 4.036 124.441 120.400 0.009 0.000 2.723 178 D HA -0.194 4.446 4.640 -0.001 0.000 0.236 178 D C 1.275 177.580 176.300 0.007 0.000 1.138 178 D CA 1.245 55.252 54.000 0.012 0.000 0.676 178 D CB -0.877 39.937 40.800 0.023 0.000 1.069 178 D HN 1.441 nan 8.370 nan 0.000 0.430 179 G N 0.378 109.177 108.800 -0.001 0.000 2.233 179 G HA2 -0.376 3.584 3.960 -0.001 0.000 0.270 179 G HA3 -0.376 3.584 3.960 -0.001 0.000 0.270 179 G C 0.251 175.148 174.900 -0.004 0.000 1.011 179 G CA 1.166 46.263 45.100 -0.006 0.000 0.762 179 G HN 0.644 nan 8.290 nan 0.000 0.511 180 K N 0.486 120.888 120.400 0.002 0.000 2.207 180 K HA 0.535 4.854 4.320 -0.001 0.000 0.255 180 K C 0.356 176.951 176.600 -0.007 0.000 0.941 180 K CA -0.415 55.880 56.287 0.013 0.000 0.825 180 K CB 0.871 33.397 32.500 0.044 0.000 1.119 180 K HN 0.026 nan 8.250 nan 0.000 0.430 181 T N 2.013 116.559 114.554 -0.014 0.000 2.867 181 T HA 0.265 4.614 4.350 -0.001 0.000 0.297 181 T C -0.234 174.430 174.700 -0.060 0.000 0.989 181 T CA -0.205 61.850 62.100 -0.075 0.000 1.159 181 T CB 0.704 69.533 68.868 -0.066 0.000 0.928 181 T HN 0.604 nan 8.240 nan 0.000 0.538 182 A N 3.232 125.961 122.820 -0.151 0.000 2.454 182 A HA 0.778 5.097 4.320 -0.001 0.000 0.302 182 A C -1.640 175.835 177.584 -0.182 0.000 1.079 182 A CA -0.924 51.073 52.037 -0.066 0.000 0.731 182 A CB 1.325 20.309 19.000 -0.026 0.000 1.299 182 A HN 0.770 nan 8.150 nan 0.000 0.413 183 Y N 0.171 120.526 120.300 0.091 0.000 2.373 183 Y HA 0.585 5.135 4.550 -0.000 0.000 0.336 183 Y C 0.275 176.225 175.900 0.083 0.000 0.979 183 Y CA -0.429 57.748 58.100 0.129 0.000 1.080 183 Y CB 1.979 40.581 38.460 0.236 0.000 1.190 183 Y HN 0.793 nan 8.280 nan 0.000 0.446 184 R N 3.602 124.232 120.500 0.217 0.000 2.265 184 R HA 0.557 4.896 4.340 -0.001 0.000 0.319 184 R C -2.002 174.442 176.300 0.239 0.000 1.006 184 R CA -0.474 55.697 56.100 0.118 0.000 0.880 184 R CB 0.624 30.950 30.300 0.043 0.000 1.077 184 R HN 0.661 nan 8.270 nan 0.000 0.454 185 F N 4.499 124.457 119.950 0.015 0.000 2.716 185 F HA 0.342 4.868 4.527 -0.001 0.000 0.354 185 F C -1.424 174.476 175.800 0.167 0.000 1.168 185 F CA -0.917 57.153 58.000 0.116 0.000 1.045 185 F CB 1.199 40.314 39.000 0.191 0.000 1.311 185 F HN 0.528 nan 8.300 nan 0.000 0.477 186 D N 6.341 126.609 120.400 -0.221 0.000 2.177 186 D HA 0.443 5.083 4.640 -0.001 0.000 0.247 186 D C -0.197 175.895 176.300 -0.347 0.000 1.063 186 D CA 0.182 54.105 54.000 -0.129 0.000 0.867 186 D CB 2.225 43.066 40.800 0.070 0.000 1.168 186 D HN 0.424 nan 8.370 nan 0.000 0.445 187 I N 2.223 122.735 120.570 -0.098 0.000 2.354 187 I HA 0.301 4.470 4.170 -0.001 0.000 0.292 187 I C 0.366 176.556 176.117 0.122 0.000 0.989 187 I CA -0.703 60.553 61.300 -0.074 0.000 1.188 187 I CB 1.165 39.211 38.000 0.078 0.000 1.342 187 I HN -0.046 nan 8.210 nan 0.000 0.457 188 R N 6.731 127.269 120.500 0.063 0.000 2.275 188 R HA 0.430 4.770 4.340 -0.001 0.000 0.326 188 R C 0.646 177.046 176.300 0.167 0.000 0.973 188 R CA -0.474 55.694 56.100 0.114 0.000 0.854 188 R CB 1.445 31.743 30.300 -0.003 0.000 1.156 188 R HN 0.694 nan 8.270 nan 0.000 0.487 189 I N 0.682 121.395 120.570 0.240 0.000 2.226 189 I HA -0.235 3.934 4.170 -0.001 0.000 0.245 189 I C 1.120 177.384 176.117 0.245 0.000 1.100 189 I CA 1.534 63.017 61.300 0.304 0.000 1.374 189 I CB 0.055 38.138 38.000 0.138 0.000 1.057 189 I HN 0.498 nan 8.210 nan 0.000 0.413 190 Q N -0.423 119.454 119.800 0.129 0.000 2.418 190 Q HA 0.471 4.811 4.340 -0.001 0.000 0.282 190 Q C -0.333 175.685 176.000 0.029 0.000 1.044 190 Q CA 0.083 55.931 55.803 0.075 0.000 0.813 190 Q CB 2.355 31.124 28.738 0.051 0.000 1.428 190 Q HN 0.322 nan 8.270 nan 0.000 0.402 191 G N 2.025 110.831 108.800 0.010 0.000 2.484 191 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.225 191 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.225 191 G C -0.756 174.126 174.900 -0.030 0.000 1.250 191 G CA -0.086 45.005 45.100 -0.015 0.000 0.926 191 G HN 0.708 nan 8.290 nan 0.000 0.581 192 E N 1.661 121.834 120.200 -0.044 0.000 2.493 192 E HA 0.369 4.719 4.350 -0.001 0.000 0.255 192 E C 1.338 177.896 176.600 -0.070 0.000 0.999 192 E CA 1.220 57.586 56.400 -0.055 0.000 0.934 192 E CB -0.447 29.215 29.700 -0.063 0.000 0.940 192 E HN 2.320 nan 8.360 nan 0.000 0.473 193 G N 4.107 112.865 108.800 -0.069 0.000 2.221 193 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.265 193 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.265 193 G C 0.094 174.936 174.900 -0.098 0.000 1.041 193 G CA 0.550 45.599 45.100 -0.084 0.000 0.807 193 G HN 0.685 nan 8.290 nan 0.000 0.502 194 E N 0.719 120.868 120.200 -0.086 0.000 2.465 194 E HA 0.261 4.611 4.350 -0.001 0.000 0.260 194 E C 0.679 177.150 176.600 -0.215 0.000 0.980 194 E CA 0.312 56.655 56.400 -0.095 0.000 0.927 194 E CB 0.254 29.925 29.700 -0.049 0.000 0.934 194 E HN 0.226 nan 8.360 nan 0.000 0.459 195 T N 3.427 117.771 114.554 -0.349 0.000 2.916 195 T HA 0.067 4.416 4.350 -0.001 0.000 0.303 195 T C -0.100 174.043 174.700 -0.927 0.000 1.025 195 T CA -0.625 61.117 62.100 -0.597 0.000 1.142 195 T CB 0.868 69.335 68.868 -0.668 0.000 0.947 195 T HN 0.267 nan 8.240 nan 0.000 0.544 196 V N 4.628 124.159 119.914 -0.638 0.000 2.599 196 V HA 0.167 4.286 4.120 -0.001 0.000 0.300 196 V C -0.262 175.295 176.094 -0.894 0.000 1.034 196 V CA 0.380 62.307 62.300 -0.623 0.000 1.115 196 V CB -0.463 31.087 31.823 -0.455 0.000 0.934 196 V HN 0.616 nan 8.190 nan 0.000 0.485 197 F N 4.708 124.440 119.950 -0.363 0.000 2.532 197 F HA 0.700 5.227 4.527 -0.000 0.000 0.321 197 F C -0.175 175.447 175.800 -0.295 0.000 1.089 197 F CA -0.966 56.865 58.000 -0.282 0.000 0.926 197 F CB 1.424 40.350 39.000 -0.122 0.000 1.168 197 F HN 0.245 nan 8.300 nan 0.000 0.459 198 F N 0.541 120.685 119.950 0.323 0.000 2.509 198 F HA 0.502 5.028 4.527 -0.001 0.000 0.334 198 F C -0.258 175.608 175.800 0.110 0.000 1.060 198 F CA -1.017 57.119 58.000 0.227 0.000 0.997 198 F CB 1.268 40.462 39.000 0.324 0.000 1.271 198 F HN 0.279 nan 8.300 nan 0.000 0.488 199 D N 0.646 121.224 120.400 0.295 0.000 2.757 199 D HA 0.546 5.186 4.640 -0.001 0.000 0.249 199 D C -1.282 175.053 176.300 0.057 0.000 1.168 199 D CA -0.196 53.815 54.000 0.018 0.000 0.870 199 D CB 1.028 41.847 40.800 0.032 0.000 1.411 199 D HN 0.267 nan 8.370 nan 0.000 0.525 200 F N 0.000 119.926 119.950 -0.041 0.000 2.286 200 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 200 F CA 0.000 57.952 58.000 -0.080 0.000 1.383 200 F CB 0.000 38.914 39.000 -0.144 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574