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 2wss_1_Q DATA FIRST_RESID 15 DATA SEQUENCE QMSFTFASPT QVFFNSANVR QVDVPTQTGA FGILAAHVPT LQVLRPGLVV DATA SEQUENCE VHAEDGTTSK YFVSSGSVTV NADSSVQLLA EEAVTLDMLD LGAAKANLEK DATA SEQUENCE AQSELLGAAD EATRAEIQIR IEANEALVKA L 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 15 Q HA 0.000 nan 4.340 nan 0.000 0.214 15 Q C 0.000 176.020 176.000 0.034 0.000 1.003 15 Q CA 0.000 55.815 55.803 0.019 0.000 1.022 15 Q CB 0.000 28.748 28.738 0.017 0.000 1.108 16 M N -0.433 119.194 119.600 0.046 0.000 2.660 16 M HA 0.542 5.022 4.480 -0.000 0.000 0.281 16 M C -1.271 175.087 176.300 0.097 0.000 1.131 16 M CA -0.693 54.648 55.300 0.068 0.000 0.858 16 M CB 1.961 34.606 32.600 0.075 0.000 1.732 16 M HN 0.490 nan 8.290 nan 0.000 0.516 17 S N 1.430 117.192 115.700 0.103 0.000 2.448 17 S HA 0.653 5.123 4.470 -0.000 0.000 0.279 17 S C -0.893 173.821 174.600 0.190 0.000 1.195 17 S CA -0.491 57.782 58.200 0.121 0.000 1.051 17 S CB 0.252 63.499 63.200 0.079 0.000 0.948 17 S HN 0.637 nan 8.310 nan 0.000 0.493 18 F N 3.011 122.987 119.950 0.044 0.000 2.436 18 F HA 0.609 5.136 4.527 -0.000 0.000 0.340 18 F C -0.386 175.481 175.800 0.112 0.000 1.113 18 F CA -0.545 57.492 58.000 0.063 0.000 1.022 18 F CB 1.717 40.737 39.000 0.033 0.000 1.128 18 F HN 0.596 nan 8.300 nan 0.000 0.466 19 T N 7.857 122.046 114.554 -0.608 0.000 2.840 19 T HA 0.479 4.829 4.350 -0.000 0.000 0.287 19 T C -1.815 172.500 174.700 -0.641 0.000 0.991 19 T CA -0.300 61.487 62.100 -0.521 0.000 0.964 19 T CB 0.623 69.374 68.868 -0.194 0.000 0.954 19 T HN 0.453 nan 8.240 nan 0.000 0.438 20 F N 3.326 122.864 119.950 -0.687 0.000 2.585 20 F HA 0.783 5.310 4.527 -0.000 0.000 0.319 20 F C -0.958 174.773 175.800 -0.115 0.000 1.165 20 F CA -0.527 57.265 58.000 -0.347 0.000 0.949 20 F CB 0.614 39.485 39.000 -0.215 0.000 1.218 20 F HN 0.770 nan 8.300 nan 0.000 0.453 21 A N 3.104 125.454 122.820 -0.784 0.000 2.515 21 A HA 0.896 5.216 4.320 -0.000 0.000 0.299 21 A C -1.318 175.930 177.584 -0.560 0.000 1.179 21 A CA -0.218 51.330 52.037 -0.815 0.000 0.656 21 A CB 1.203 19.900 19.000 -0.505 0.000 1.306 21 A HN 1.406 nan 8.150 nan 0.000 0.459 22 S N -1.148 114.280 115.700 -0.453 0.000 2.627 22 S HA 0.720 5.190 4.470 -0.000 0.000 0.283 22 S C -2.534 171.936 174.600 -0.218 0.000 1.127 22 S CA -1.168 56.878 58.200 -0.257 0.000 0.863 22 S CB 1.420 64.501 63.200 -0.199 0.000 1.121 22 S HN 0.286 nan 8.310 nan 0.000 0.479 23 P HA -0.106 nan 4.420 nan 0.000 0.218 23 P C 1.153 178.370 177.300 -0.137 0.000 1.150 23 P CA 1.645 64.674 63.100 -0.119 0.000 0.841 23 P CB -0.187 31.465 31.700 -0.080 0.000 0.784 24 T N -2.455 112.005 114.554 -0.156 0.000 2.976 24 T HA 0.023 4.373 4.350 -0.000 0.000 0.257 24 T C 0.821 175.383 174.700 -0.231 0.000 1.051 24 T CA 0.634 62.640 62.100 -0.158 0.000 1.141 24 T CB 0.122 68.917 68.868 -0.122 0.000 0.881 24 T HN 0.157 nan 8.240 nan 0.000 0.461 25 Q N -0.136 119.449 119.800 -0.358 0.000 2.522 25 Q HA 0.538 4.878 4.340 -0.000 0.000 0.285 25 Q C -2.208 173.372 176.000 -0.700 0.000 0.982 25 Q CA -0.524 54.975 55.803 -0.507 0.000 0.805 25 Q CB 2.656 31.032 28.738 -0.603 0.000 1.457 25 Q HN 0.092 nan 8.270 nan 0.000 0.394 26 V N 3.813 123.354 119.914 -0.621 0.000 2.357 26 V HA 0.338 4.458 4.120 -0.000 0.000 0.284 26 V C -0.584 175.162 176.094 -0.580 0.000 1.018 26 V CA 0.012 61.980 62.300 -0.555 0.000 0.841 26 V CB 0.872 32.501 31.823 -0.323 0.000 0.991 26 V HN 0.861 nan 8.190 nan 0.000 0.437 27 F N 5.854 125.540 119.950 -0.440 0.000 2.274 27 F HA 0.466 4.993 4.527 -0.000 0.000 0.288 27 F C 0.405 175.802 175.800 -0.673 0.000 1.069 27 F CA 0.349 58.048 58.000 -0.501 0.000 1.343 27 F CB 0.106 38.854 39.000 -0.420 0.000 1.089 27 F HN 0.397 nan 8.300 nan 0.000 0.517 28 F N 0.291 120.287 119.950 0.077 0.000 2.612 28 F HA 0.300 4.827 4.527 -0.000 0.000 0.332 28 F C -0.406 175.330 175.800 -0.107 0.000 1.167 28 F CA -1.430 56.592 58.000 0.037 0.000 0.970 28 F CB 0.905 39.999 39.000 0.157 0.000 1.234 28 F HN -0.289 nan 8.300 nan 0.000 0.453 29 N N 1.355 120.117 118.700 0.104 0.000 2.426 29 N HA 0.227 4.967 4.740 -0.000 0.000 0.257 29 N C -0.110 175.422 175.510 0.036 0.000 1.002 29 N CA 0.056 53.109 53.050 0.006 0.000 0.942 29 N CB 0.877 39.353 38.487 -0.018 0.000 1.112 29 N HN 0.483 nan 8.380 nan 0.000 0.499 30 S N 0.827 116.524 115.700 -0.004 0.000 3.317 30 S HA -0.169 4.301 4.470 -0.000 0.000 0.358 30 S C -0.132 174.513 174.600 0.075 0.000 0.945 30 S CA 0.802 59.020 58.200 0.029 0.000 1.279 30 S CB -1.559 61.653 63.200 0.020 0.000 0.905 30 S HN 0.804 nan 8.310 nan 0.000 0.507 31 A N 1.522 124.413 122.820 0.119 0.000 2.320 31 A HA 0.671 4.991 4.320 -0.000 0.000 0.334 31 A C 0.173 177.834 177.584 0.128 0.000 1.147 31 A CA -0.874 51.244 52.037 0.136 0.000 0.820 31 A CB 0.465 19.576 19.000 0.185 0.000 1.218 31 A HN 0.390 nan 8.150 nan 0.000 0.482 32 N N 0.829 119.580 118.700 0.086 0.000 2.416 32 N HA 0.311 5.051 4.740 -0.000 0.000 0.271 32 N C -0.870 174.665 175.510 0.042 0.000 1.245 32 N CA 0.376 53.464 53.050 0.063 0.000 0.940 32 N CB 0.548 39.062 38.487 0.045 0.000 1.175 32 N HN 0.306 nan 8.380 nan 0.000 0.483 33 V N 3.166 123.108 119.914 0.048 0.000 2.588 33 V HA 0.324 4.444 4.120 -0.000 0.000 0.304 33 V C 1.348 177.431 176.094 -0.018 0.000 1.042 33 V CA -0.851 61.443 62.300 -0.009 0.000 0.877 33 V CB 2.165 33.952 31.823 -0.059 0.000 0.996 33 V HN 0.621 nan 8.190 nan 0.000 0.425 34 R N 2.842 123.326 120.500 -0.027 0.000 2.100 34 R HA 0.230 4.570 4.340 -0.000 0.000 0.220 34 R C 0.646 176.911 176.300 -0.059 0.000 1.091 34 R CA 0.368 56.450 56.100 -0.031 0.000 0.986 34 R CB 0.514 30.796 30.300 -0.030 0.000 0.888 34 R HN 0.652 nan 8.270 nan 0.000 0.444 35 Q N 0.341 120.098 119.800 -0.072 0.000 2.578 35 Q HA 0.403 4.743 4.340 -0.000 0.000 0.284 35 Q C -1.855 174.110 176.000 -0.059 0.000 0.960 35 Q CA -0.673 55.075 55.803 -0.092 0.000 0.809 35 Q CB 2.571 31.212 28.738 -0.162 0.000 1.462 35 Q HN 0.046 nan 8.270 nan 0.000 0.392 36 V N 0.433 120.277 119.914 -0.116 0.000 3.156 36 V HA 0.651 4.771 4.120 -0.000 0.000 0.310 36 V C -1.459 174.597 176.094 -0.063 0.000 1.234 36 V CA -0.853 61.348 62.300 -0.165 0.000 1.065 36 V CB 2.395 33.908 31.823 -0.516 0.000 1.088 36 V HN 0.809 nan 8.190 nan 0.000 0.451 37 D N 0.533 120.889 120.400 -0.072 0.000 2.855 37 D HA 0.625 5.265 4.640 -0.000 0.000 0.241 37 D C -1.407 174.884 176.300 -0.016 0.000 1.277 37 D CA -0.102 53.893 54.000 -0.008 0.000 0.918 37 D CB 2.607 43.423 40.800 0.026 0.000 1.462 37 D HN 0.264 nan 8.370 nan 0.000 0.559 38 V N 2.684 122.611 119.914 0.022 0.000 2.789 38 V HA 0.391 4.511 4.120 -0.000 0.000 0.311 38 V C -2.459 173.669 176.094 0.057 0.000 1.073 38 V CA -1.919 60.394 62.300 0.022 0.000 0.921 38 V CB 2.828 34.653 31.823 0.002 0.000 1.009 38 V HN 0.297 nan 8.190 nan 0.000 0.426 39 P HA 0.253 nan 4.420 nan 0.000 0.280 39 P C -0.425 176.904 177.300 0.048 0.000 1.300 39 P CA 0.272 63.411 63.100 0.065 0.000 0.785 39 P CB 0.605 32.354 31.700 0.081 0.000 0.874 40 T N 1.599 116.188 114.554 0.058 0.000 2.948 40 T HA 0.139 4.489 4.350 -0.000 0.000 0.285 40 T C 0.762 175.484 174.700 0.037 0.000 1.019 40 T CA -0.583 61.536 62.100 0.031 0.000 1.013 40 T CB 0.660 69.549 68.868 0.037 0.000 1.117 40 T HN 0.171 nan 8.240 nan 0.000 0.533 41 Q N 1.493 121.304 119.800 0.018 0.000 2.362 41 Q HA 0.127 4.467 4.340 -0.000 0.000 0.215 41 Q C -0.370 175.652 176.000 0.037 0.000 0.944 41 Q CA 0.437 56.254 55.803 0.024 0.000 0.964 41 Q CB -0.294 28.451 28.738 0.011 0.000 0.998 41 Q HN 0.633 nan 8.270 nan 0.000 0.488 42 T N -0.578 114.010 114.554 0.057 0.000 3.446 42 T HA 0.353 4.703 4.350 -0.000 0.000 0.274 42 T C 0.199 174.954 174.700 0.093 0.000 0.834 42 T CA -0.001 62.143 62.100 0.073 0.000 1.479 42 T CB 0.804 69.725 68.868 0.089 0.000 0.880 42 T HN 0.501 nan 8.240 nan 0.000 0.567 43 G N 2.433 111.275 108.800 0.070 0.000 2.550 43 G HA2 0.107 4.067 3.960 -0.000 0.000 0.277 43 G HA3 0.107 4.067 3.960 -0.000 0.000 0.277 43 G C 0.190 175.140 174.900 0.083 0.000 1.190 43 G CA 0.149 45.288 45.100 0.065 0.000 0.971 43 G HN 1.311 nan 8.290 nan 0.000 0.559 44 A N -1.112 121.756 122.820 0.080 0.000 2.261 44 A HA 0.886 5.206 4.320 -0.000 0.000 0.323 44 A C -0.661 177.020 177.584 0.163 0.000 1.107 44 A CA 0.363 52.459 52.037 0.098 0.000 0.883 44 A CB 1.490 20.522 19.000 0.053 0.000 1.251 44 A HN 1.961 nan 8.150 nan 0.000 0.502 45 F N 0.182 120.119 119.950 -0.021 0.000 3.508 45 F HA 0.431 4.958 4.527 -0.000 0.000 0.414 45 F C 0.732 176.488 175.800 -0.073 0.000 1.119 45 F CA -0.151 57.823 58.000 -0.042 0.000 1.383 45 F CB 0.235 39.205 39.000 -0.051 0.000 2.460 45 F HN 0.944 nan 8.300 nan 0.000 0.737 46 G N 2.574 111.363 108.800 -0.019 0.000 2.785 46 G HA2 0.319 4.279 3.960 -0.000 0.000 0.256 46 G HA3 0.319 4.279 3.960 -0.000 0.000 0.256 46 G C -0.775 174.133 174.900 0.014 0.000 1.248 46 G CA -0.168 44.927 45.100 -0.009 0.000 0.914 46 G HN 0.387 nan 8.290 nan 0.000 0.580 47 I N -0.173 120.384 120.570 -0.021 0.000 2.493 47 I HA 0.204 4.374 4.170 -0.000 0.000 0.279 47 I C -0.067 176.061 176.117 0.019 0.000 1.045 47 I CA -0.391 60.890 61.300 -0.032 0.000 1.106 47 I CB 1.548 39.516 38.000 -0.053 0.000 1.216 47 I HN 0.273 nan 8.210 nan 0.000 0.459 48 L N 4.945 126.265 121.223 0.161 0.000 2.525 48 L HA 0.150 4.490 4.340 -0.000 0.000 0.278 48 L C 1.648 178.577 176.870 0.098 0.000 1.218 48 L CA 0.596 55.533 54.840 0.162 0.000 0.878 48 L CB 0.925 43.134 42.059 0.250 0.000 1.127 48 L HN 0.799 nan 8.230 nan 0.000 0.492 49 A N 4.409 127.248 122.820 0.031 0.000 2.292 49 A HA 0.323 4.643 4.320 -0.000 0.000 0.209 49 A C 0.945 178.551 177.584 0.037 0.000 1.209 49 A CA 1.145 53.193 52.037 0.019 0.000 0.746 49 A CB -0.852 18.144 19.000 -0.007 0.000 0.764 49 A HN 1.019 nan 8.150 nan 0.000 0.492 50 A N -0.820 122.036 122.820 0.061 0.000 3.306 50 A HA 0.398 4.718 4.320 -0.000 0.000 0.236 50 A C -0.302 177.326 177.584 0.072 0.000 1.182 50 A CA -0.511 51.560 52.037 0.056 0.000 1.024 50 A CB -0.345 18.668 19.000 0.022 0.000 1.384 50 A HN 0.461 nan 8.150 nan 0.000 0.751 51 H N 0.715 119.803 119.070 0.031 0.000 2.509 51 H HA 0.562 5.118 4.556 -0.000 0.000 0.359 51 H C 0.553 175.913 175.328 0.054 0.000 1.253 51 H CA 0.917 56.994 56.048 0.049 0.000 1.373 51 H CB 1.879 31.693 29.762 0.087 0.000 1.555 51 H HN 0.667 nan 8.280 nan 0.000 0.586 52 V N 1.253 121.103 119.914 -0.106 0.000 2.811 52 V HA 0.240 4.360 4.120 -0.000 0.000 0.302 52 V C -2.475 173.771 176.094 0.254 0.000 1.063 52 V CA -1.628 60.708 62.300 0.059 0.000 1.088 52 V CB 0.176 31.980 31.823 -0.030 0.000 0.982 52 V HN 0.605 nan 8.190 nan 0.000 0.485 53 P HA 0.385 nan 4.420 nan 0.000 0.267 53 P C -0.364 176.998 177.300 0.103 0.000 1.209 53 P CA 0.508 63.674 63.100 0.109 0.000 0.763 53 P CB 0.477 32.215 31.700 0.064 0.000 0.816 54 T N 2.777 117.373 114.554 0.070 0.000 2.821 54 T HA 0.568 4.918 4.350 -0.000 0.000 0.306 54 T C -1.021 173.647 174.700 -0.053 0.000 1.313 54 T CA -0.593 61.516 62.100 0.015 0.000 1.012 54 T CB 0.985 69.867 68.868 0.024 0.000 1.298 54 T HN 0.096 nan 8.240 nan 0.000 0.502 55 L N 1.912 123.093 121.223 -0.070 0.000 2.457 55 L HA 0.533 4.873 4.340 -0.000 0.000 0.266 55 L C -0.791 176.019 176.870 -0.101 0.000 0.979 55 L CA -0.581 54.211 54.840 -0.079 0.000 0.857 55 L CB 1.756 43.792 42.059 -0.038 0.000 1.213 55 L HN 0.557 nan 8.230 nan 0.000 0.418 56 Q N 1.277 120.989 119.800 -0.147 0.000 2.421 56 Q HA 0.620 4.960 4.340 -0.000 0.000 0.280 56 Q C -0.279 175.661 176.000 -0.101 0.000 1.085 56 Q CA -0.853 54.869 55.803 -0.135 0.000 0.807 56 Q CB 3.403 32.012 28.738 -0.214 0.000 1.405 56 Q HN 0.373 nan 8.270 nan 0.000 0.419 57 V N -0.022 119.855 119.914 -0.062 0.000 4.057 57 V HA 0.414 4.534 4.120 -0.000 0.000 0.264 57 V C 0.158 176.233 176.094 -0.031 0.000 0.923 57 V CA -0.552 61.727 62.300 -0.036 0.000 0.799 57 V CB -0.089 31.723 31.823 -0.019 0.000 1.166 57 V HN 0.566 nan 8.190 nan 0.000 0.375 58 L N 0.411 121.628 121.223 -0.011 0.000 2.393 58 L HA 0.632 4.972 4.340 -0.000 0.000 0.260 58 L C -0.533 176.343 176.870 0.011 0.000 1.002 58 L CA -0.600 54.240 54.840 -0.000 0.000 0.818 58 L CB 2.188 44.250 42.059 0.005 0.000 1.369 58 L HN 0.673 nan 8.230 nan 0.000 0.412 59 R N 2.640 123.155 120.500 0.024 0.000 2.532 59 R HA 0.504 4.844 4.340 -0.000 0.000 0.297 59 R C -2.785 173.550 176.300 0.058 0.000 0.984 59 R CA -1.599 54.523 56.100 0.036 0.000 0.884 59 R CB 2.262 32.586 30.300 0.039 0.000 1.182 59 R HN 0.206 nan 8.270 nan 0.000 0.442 60 P HA 0.023 nan 4.420 nan 0.000 0.259 60 P C -0.498 176.926 177.300 0.206 0.000 1.155 60 P CA 0.830 63.995 63.100 0.109 0.000 0.759 60 P CB 0.553 32.327 31.700 0.124 0.000 0.753 61 G N 1.474 110.484 108.800 0.349 0.000 2.322 61 G HA2 0.334 4.294 3.960 -0.000 0.000 0.295 61 G HA3 0.334 4.294 3.960 -0.000 0.000 0.295 61 G C -1.519 173.697 174.900 0.528 0.000 1.369 61 G CA -0.877 44.460 45.100 0.395 0.000 0.821 61 G HN 0.427 nan 8.290 nan 0.000 0.536 62 L N -0.883 120.531 121.223 0.318 0.000 2.488 62 L HA 0.825 5.165 4.340 -0.000 0.000 0.249 62 L C 0.000 176.974 176.870 0.174 0.000 1.151 62 L CA -0.916 54.100 54.840 0.293 0.000 0.806 62 L CB 1.506 43.613 42.059 0.080 0.000 1.261 62 L HN 0.380 nan 8.230 nan 0.000 0.484 63 V N 0.565 120.562 119.914 0.139 0.000 2.969 63 V HA 0.486 4.606 4.120 -0.000 0.000 0.304 63 V C -0.949 175.193 176.094 0.079 0.000 1.192 63 V CA -0.570 61.768 62.300 0.063 0.000 0.962 63 V CB 2.548 34.362 31.823 -0.015 0.000 1.045 63 V HN 0.371 nan 8.190 nan 0.000 0.428 64 V N 3.701 123.623 119.914 0.013 0.000 2.971 64 V HA 0.704 4.824 4.120 -0.000 0.000 0.309 64 V C -0.935 175.097 176.094 -0.104 0.000 1.130 64 V CA -0.480 61.812 62.300 -0.014 0.000 0.964 64 V CB 2.706 34.465 31.823 -0.107 0.000 1.029 64 V HN 0.678 nan 8.190 nan 0.000 0.427 65 V N 2.979 122.828 119.914 -0.108 0.000 2.715 65 V HA 0.560 4.680 4.120 -0.000 0.000 0.310 65 V C -0.605 175.313 176.094 -0.293 0.000 1.054 65 V CA -0.849 61.329 62.300 -0.202 0.000 0.928 65 V CB 1.921 33.626 31.823 -0.197 0.000 1.007 65 V HN 0.831 nan 8.190 nan 0.000 0.437 66 H N 2.526 121.511 119.070 -0.141 0.000 2.641 66 H HA 0.589 5.145 4.556 -0.000 0.000 0.295 66 H C 0.454 175.718 175.328 -0.106 0.000 1.070 66 H CA 0.001 55.990 56.048 -0.099 0.000 1.257 66 H CB 1.606 31.316 29.762 -0.087 0.000 1.393 66 H HN 0.901 nan 8.280 nan 0.000 0.464 67 A N 2.501 125.313 122.820 -0.014 0.000 2.307 67 A HA -0.028 4.292 4.320 -0.000 0.000 0.271 67 A C 1.432 179.012 177.584 -0.007 0.000 1.188 67 A CA 0.057 52.070 52.037 -0.039 0.000 0.810 67 A CB 0.337 19.323 19.000 -0.023 0.000 1.123 67 A HN 0.752 nan 8.150 nan 0.000 0.509 68 E N -1.230 118.967 120.200 -0.005 0.000 2.452 68 E HA -0.029 4.321 4.350 -0.000 0.000 0.197 68 E C 0.563 177.173 176.600 0.017 0.000 1.022 68 E CA 1.154 57.560 56.400 0.010 0.000 0.890 68 E CB 0.180 29.890 29.700 0.017 0.000 0.918 68 E HN 0.664 nan 8.360 nan 0.000 0.496 69 D N -1.432 118.980 120.400 0.019 0.000 2.469 69 D HA 0.163 4.803 4.640 -0.000 0.000 0.213 69 D C 1.159 177.472 176.300 0.021 0.000 1.135 69 D CA 0.530 54.544 54.000 0.023 0.000 0.834 69 D CB 0.331 41.149 40.800 0.029 0.000 1.009 69 D HN 0.203 nan 8.370 nan 0.000 0.507 70 G N 0.178 108.991 108.800 0.022 0.000 2.144 70 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.218 70 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.218 70 G C 0.217 175.126 174.900 0.015 0.000 0.988 70 G CA 0.159 45.276 45.100 0.027 0.000 0.659 70 G HN 0.401 nan 8.290 nan 0.000 0.522 71 T N 1.242 115.801 114.554 0.008 0.000 2.897 71 T HA 0.555 4.905 4.350 -0.000 0.000 0.294 71 T C 0.185 174.864 174.700 -0.035 0.000 1.004 71 T CA 0.744 62.844 62.100 0.000 0.000 1.106 71 T CB 1.516 70.401 68.868 0.029 0.000 0.949 71 T HN 0.170 nan 8.240 nan 0.000 0.520 72 T N 2.814 117.335 114.554 -0.055 0.000 3.077 72 T HA 0.386 4.736 4.350 -0.000 0.000 0.359 72 T C -0.128 174.514 174.700 -0.097 0.000 1.108 72 T CA -0.772 61.261 62.100 -0.112 0.000 1.170 72 T CB 0.393 69.151 68.868 -0.185 0.000 1.045 72 T HN 0.670 nan 8.240 nan 0.000 0.505 73 S N 3.018 118.670 115.700 -0.081 0.000 2.525 73 S HA 0.619 5.089 4.470 -0.000 0.000 0.290 73 S C -0.229 174.129 174.600 -0.404 0.000 1.152 73 S CA -1.046 57.028 58.200 -0.210 0.000 1.072 73 S CB 1.305 64.385 63.200 -0.199 0.000 1.027 73 S HN 0.457 nan 8.310 nan 0.000 0.500 74 K N 1.568 121.715 120.400 -0.423 0.000 2.144 74 K HA 0.481 4.801 4.320 -0.000 0.000 0.270 74 K C -1.116 175.125 176.600 -0.598 0.000 1.005 74 K CA -0.325 55.753 56.287 -0.348 0.000 0.932 74 K CB 0.618 33.010 32.500 -0.179 0.000 1.021 74 K HN 0.696 nan 8.250 nan 0.000 0.462 75 Y N 0.117 120.412 120.300 -0.008 0.000 2.876 75 Y HA 0.561 5.111 4.550 -0.000 0.000 0.317 75 Y C -0.806 175.184 175.900 0.149 0.000 1.369 75 Y CA -1.098 57.009 58.100 0.012 0.000 1.101 75 Y CB 1.444 39.870 38.460 -0.058 0.000 1.346 75 Y HN 0.512 nan 8.280 nan 0.000 0.505 76 F N 0.328 120.376 119.950 0.162 0.000 2.628 76 F HA 0.712 5.239 4.527 -0.000 0.000 0.309 76 F C -2.074 173.811 175.800 0.141 0.000 1.108 76 F CA -0.821 57.242 58.000 0.105 0.000 0.971 76 F CB 1.235 40.279 39.000 0.073 0.000 1.279 76 F HN 0.205 nan 8.300 nan 0.000 0.441 77 V N 4.255 123.933 119.914 -0.394 0.000 2.769 77 V HA 0.275 4.395 4.120 -0.000 0.000 0.312 77 V C 0.328 176.020 176.094 -0.669 0.000 1.061 77 V CA 0.219 62.284 62.300 -0.391 0.000 0.931 77 V CB 1.896 33.674 31.823 -0.074 0.000 1.010 77 V HN 0.919 nan 8.190 nan 0.000 0.433 78 S N 1.737 117.193 115.700 -0.406 0.000 2.371 78 S HA 0.140 4.610 4.470 -0.000 0.000 0.219 78 S C 0.466 175.000 174.600 -0.110 0.000 1.040 78 S CA 0.563 58.599 58.200 -0.274 0.000 0.958 78 S CB 0.201 63.302 63.200 -0.165 0.000 0.860 78 S HN 1.605 nan 8.310 nan 0.000 0.487 79 S N -0.779 114.882 115.700 -0.065 0.000 2.400 79 S HA 0.568 5.038 4.470 -0.000 0.000 0.329 79 S C -0.431 174.167 174.600 -0.004 0.000 0.795 79 S CA -0.727 57.461 58.200 -0.021 0.000 0.823 79 S CB 0.309 63.502 63.200 -0.012 0.000 1.155 79 S HN 1.058 nan 8.310 nan 0.000 0.473 80 G N 1.489 110.296 108.800 0.012 0.000 2.947 80 G HA2 0.846 4.806 3.960 -0.000 0.000 0.293 80 G HA3 0.846 4.806 3.960 -0.000 0.000 0.293 80 G C -0.769 174.144 174.900 0.022 0.000 1.243 80 G CA -0.174 44.941 45.100 0.025 0.000 0.802 80 G HN 1.755 nan 8.290 nan 0.000 0.560 81 S N -1.265 114.453 115.700 0.031 0.000 2.454 81 S HA 0.692 5.162 4.470 -0.000 0.000 0.306 81 S C -0.896 173.725 174.600 0.036 0.000 1.100 81 S CA -0.727 57.485 58.200 0.019 0.000 1.087 81 S CB 1.737 64.944 63.200 0.010 0.000 1.019 81 S HN 1.240 nan 8.310 nan 0.000 0.480 82 V N 2.660 122.578 119.914 0.007 0.000 2.555 82 V HA 0.802 4.922 4.120 -0.000 0.000 0.302 82 V C -0.915 175.170 176.094 -0.016 0.000 1.038 82 V CA 0.013 62.320 62.300 0.011 0.000 0.887 82 V CB 2.092 33.898 31.823 -0.029 0.000 0.991 82 V HN 1.130 nan 8.190 nan 0.000 0.434 83 T N 5.498 120.060 114.554 0.013 0.000 3.170 83 T HA 0.310 4.660 4.350 -0.000 0.000 0.315 83 T C -0.783 173.932 174.700 0.025 0.000 0.967 83 T CA -0.346 61.756 62.100 0.003 0.000 1.024 83 T CB 1.211 70.087 68.868 0.012 0.000 1.018 83 T HN 0.891 nan 8.240 nan 0.000 0.449 84 V N 2.317 122.234 119.914 0.005 0.000 2.339 84 V HA 0.568 4.688 4.120 -0.000 0.000 0.261 84 V C 0.282 176.403 176.094 0.045 0.000 1.058 84 V CA -0.952 61.370 62.300 0.035 0.000 0.897 84 V CB 0.110 31.951 31.823 0.030 0.000 1.052 84 V HN 0.587 nan 8.190 nan 0.000 0.480 85 N N 3.308 122.038 118.700 0.051 0.000 2.503 85 N HA 0.511 5.251 4.740 -0.000 0.000 0.267 85 N C 1.384 176.924 175.510 0.050 0.000 1.214 85 N CA 0.429 53.506 53.050 0.044 0.000 0.959 85 N CB 1.794 40.305 38.487 0.039 0.000 1.142 85 N HN 0.790 nan 8.380 nan 0.000 0.455 86 A N 1.990 124.835 122.820 0.042 0.000 1.873 86 A HA -0.254 4.066 4.320 -0.000 0.000 0.219 86 A C 0.817 178.427 177.584 0.043 0.000 1.269 86 A CA 2.189 54.251 52.037 0.041 0.000 0.671 86 A CB -1.235 17.784 19.000 0.031 0.000 0.842 86 A HN 0.872 nan 8.150 nan 0.000 0.460 87 D N -0.289 120.134 120.400 0.038 0.000 2.111 87 D HA 0.107 4.747 4.640 -0.000 0.000 0.247 87 D C 0.057 176.385 176.300 0.047 0.000 1.266 87 D CA 0.431 54.453 54.000 0.037 0.000 0.959 87 D CB -0.520 40.299 40.800 0.032 0.000 1.258 87 D HN 0.084 nan 8.370 nan 0.000 0.534 88 S N -1.050 114.678 115.700 0.046 0.000 3.965 88 S HA 0.409 4.879 4.470 -0.000 0.000 0.195 88 S C -0.428 174.211 174.600 0.065 0.000 1.449 88 S CA -0.564 57.669 58.200 0.055 0.000 0.965 88 S CB -1.090 62.138 63.200 0.046 0.000 1.459 88 S HN 0.593 nan 8.310 nan 0.000 0.476 89 S N 0.257 116.001 115.700 0.073 0.000 2.614 89 S HA 0.725 5.195 4.470 -0.000 0.000 0.275 89 S C -0.938 173.724 174.600 0.103 0.000 1.161 89 S CA -0.690 57.561 58.200 0.086 0.000 0.969 89 S CB 1.209 64.445 63.200 0.061 0.000 1.059 89 S HN 0.098 nan 8.310 nan 0.000 0.482 90 V N 3.775 123.785 119.914 0.159 0.000 2.888 90 V HA 0.747 4.867 4.120 -0.000 0.000 0.309 90 V C -1.164 175.099 176.094 0.281 0.000 1.114 90 V CA -0.644 61.771 62.300 0.192 0.000 0.940 90 V CB 1.976 33.910 31.823 0.185 0.000 1.021 90 V HN 1.035 nan 8.190 nan 0.000 0.426 91 Q N 3.664 123.585 119.800 0.202 0.000 2.456 91 Q HA 0.773 5.113 4.340 -0.000 0.000 0.283 91 Q C -1.959 174.168 176.000 0.213 0.000 1.084 91 Q CA -0.986 54.904 55.803 0.145 0.000 0.801 91 Q CB 3.164 31.917 28.738 0.025 0.000 1.434 91 Q HN 0.559 nan 8.270 nan 0.000 0.419 92 L N 1.479 122.864 121.223 0.270 0.000 2.356 92 L HA 0.503 4.843 4.340 -0.000 0.000 0.277 92 L C -1.524 175.544 176.870 0.330 0.000 0.996 92 L CA -0.644 54.397 54.840 0.335 0.000 0.822 92 L CB 1.569 43.875 42.059 0.412 0.000 1.256 92 L HN 0.699 nan 8.230 nan 0.000 0.413 93 L N 5.892 127.228 121.223 0.189 0.000 2.335 93 L HA 0.668 5.008 4.340 -0.000 0.000 0.268 93 L C 0.114 177.045 176.870 0.103 0.000 1.037 93 L CA -0.557 54.341 54.840 0.098 0.000 0.895 93 L CB 1.122 43.202 42.059 0.035 0.000 1.266 93 L HN 0.762 nan 8.230 nan 0.000 0.439 94 A N 1.565 124.465 122.820 0.133 0.000 2.327 94 A HA 0.291 4.611 4.320 -0.000 0.000 0.283 94 A C 1.024 178.625 177.584 0.028 0.000 1.127 94 A CA -0.402 51.708 52.037 0.122 0.000 0.810 94 A CB 1.062 20.217 19.000 0.259 0.000 1.066 94 A HN 0.807 nan 8.150 nan 0.000 0.492 95 E N 1.028 121.235 120.200 0.011 0.000 2.152 95 E HA -0.054 4.296 4.350 -0.000 0.000 0.192 95 E C 0.159 176.750 176.600 -0.016 0.000 0.983 95 E CA 1.376 57.769 56.400 -0.012 0.000 0.818 95 E CB 0.178 29.869 29.700 -0.016 0.000 0.758 95 E HN 0.660 nan 8.360 nan 0.000 0.467 96 E N -1.508 118.687 120.200 -0.008 0.000 2.430 96 E HA 0.569 4.919 4.350 -0.000 0.000 0.279 96 E C -1.624 175.012 176.600 0.060 0.000 1.003 96 E CA -0.492 55.913 56.400 0.009 0.000 0.801 96 E CB 1.864 31.556 29.700 -0.013 0.000 1.313 96 E HN 0.006 nan 8.360 nan 0.000 0.459 97 A N 0.994 123.910 122.820 0.160 0.000 2.741 97 A HA 0.417 4.737 4.320 -0.000 0.000 0.298 97 A C -0.590 177.204 177.584 0.351 0.000 1.153 97 A CA -0.615 51.610 52.037 0.313 0.000 0.816 97 A CB 0.069 19.452 19.000 0.638 0.000 1.396 97 A HN 0.309 nan 8.150 nan 0.000 0.407 98 V N 0.767 120.834 119.914 0.254 0.000 2.546 98 V HA 0.951 5.071 4.120 -0.000 0.000 0.284 98 V C 0.119 176.341 176.094 0.214 0.000 1.050 98 V CA 0.557 63.010 62.300 0.255 0.000 0.981 98 V CB 0.852 32.833 31.823 0.263 0.000 0.990 98 V HN 1.551 nan 8.190 nan 0.000 0.474 99 T N 1.604 116.243 114.554 0.140 0.000 2.762 99 T HA 0.642 4.992 4.350 -0.000 0.000 0.301 99 T C 0.293 175.005 174.700 0.020 0.000 1.299 99 T CA 0.078 62.204 62.100 0.043 0.000 1.005 99 T CB 1.400 70.272 68.868 0.007 0.000 1.377 99 T HN 1.236 nan 8.240 nan 0.000 0.504 100 L N -0.703 120.489 121.223 -0.051 0.000 3.153 100 L HA -0.257 4.083 4.340 -0.000 0.000 0.369 100 L C 1.150 178.012 176.870 -0.014 0.000 3.110 100 L CA 2.126 56.948 54.840 -0.031 0.000 2.423 100 L CB -1.515 40.552 42.059 0.014 0.000 2.474 100 L HN 0.990 nan 8.230 nan 0.000 0.797 101 D N -2.614 117.794 120.400 0.012 0.000 1.943 101 D HA 0.039 4.679 4.640 -0.000 0.000 0.555 101 D C 1.635 177.951 176.300 0.027 0.000 0.861 101 D CA 0.696 54.703 54.000 0.012 0.000 1.048 101 D CB -0.223 40.584 40.800 0.012 0.000 1.518 101 D HN 0.368 nan 8.370 nan 0.000 0.494 102 M N 0.449 120.078 119.600 0.048 0.000 2.192 102 M HA -0.058 4.422 4.480 -0.000 0.000 0.259 102 M C 0.552 176.885 176.300 0.056 0.000 1.071 102 M CA 1.064 56.398 55.300 0.057 0.000 1.082 102 M CB -0.898 31.750 32.600 0.080 0.000 1.373 102 M HN -0.061 nan 8.290 nan 0.000 0.408 103 L N 2.696 123.954 121.223 0.058 0.000 2.500 103 L HA 0.013 4.353 4.340 -0.000 0.000 0.272 103 L C -0.198 176.684 176.870 0.020 0.000 1.149 103 L CA 0.041 54.907 54.840 0.045 0.000 0.897 103 L CB -0.105 41.973 42.059 0.032 0.000 1.178 103 L HN 0.135 nan 8.230 nan 0.000 0.473 104 D N 5.305 125.716 120.400 0.020 0.000 2.564 104 D HA 0.373 5.013 4.640 -0.000 0.000 0.226 104 D C 0.551 176.852 176.300 0.001 0.000 1.149 104 D CA -0.192 53.814 54.000 0.010 0.000 0.994 104 D CB 0.174 40.983 40.800 0.015 0.000 1.029 104 D HN 0.325 nan 8.370 nan 0.000 0.517 105 L N 0.649 121.867 121.223 -0.008 0.000 6.991 105 L HA -0.308 4.032 4.340 -0.000 0.000 0.084 105 L C 1.747 178.608 176.870 -0.015 0.000 1.353 105 L CA 0.902 55.733 54.840 -0.016 0.000 1.687 105 L CB -0.632 41.419 42.059 -0.013 0.000 2.662 105 L HN 0.505 nan 8.230 nan 0.000 1.067 106 G N -0.789 108.002 108.800 -0.016 0.000 2.959 106 G HA2 0.130 4.090 3.960 -0.000 0.000 0.203 106 G HA3 0.130 4.090 3.960 -0.000 0.000 0.203 106 G C 1.226 176.123 174.900 -0.005 0.000 1.176 106 G CA 0.780 45.872 45.100 -0.014 0.000 0.860 106 G HN 0.911 nan 8.290 nan 0.000 0.507 107 A N 0.177 122.997 122.820 -0.001 0.000 2.084 107 A HA 0.199 4.519 4.320 -0.000 0.000 0.221 107 A C 2.420 180.010 177.584 0.010 0.000 1.161 107 A CA 2.056 54.096 52.037 0.006 0.000 0.653 107 A CB -0.099 18.907 19.000 0.010 0.000 0.802 107 A HN 0.838 nan 8.150 nan 0.000 0.457 108 A N -1.375 121.451 122.820 0.011 0.000 2.431 108 A HA 0.301 4.621 4.320 -0.000 0.000 0.239 108 A C 1.512 179.104 177.584 0.013 0.000 1.230 108 A CA 0.356 52.404 52.037 0.018 0.000 0.928 108 A CB -0.022 18.997 19.000 0.031 0.000 1.006 108 A HN 0.422 nan 8.150 nan 0.000 0.520 109 K N 0.242 120.644 120.400 0.003 0.000 2.519 109 K HA 0.020 4.340 4.320 -0.000 0.000 0.196 109 K C 1.787 178.389 176.600 0.004 0.000 1.041 109 K CA 0.822 57.108 56.287 -0.000 0.000 0.954 109 K CB -0.086 32.409 32.500 -0.008 0.000 0.774 109 K HN 0.465 nan 8.250 nan 0.000 0.480 110 A N 1.368 124.193 122.820 0.007 0.000 1.943 110 A HA -0.062 4.258 4.320 -0.000 0.000 0.213 110 A C 1.509 179.100 177.584 0.012 0.000 1.181 110 A CA 0.707 52.748 52.037 0.008 0.000 0.653 110 A CB -0.107 18.897 19.000 0.008 0.000 0.833 110 A HN 0.194 nan 8.150 nan 0.000 0.451 111 N N 0.334 119.043 118.700 0.016 0.000 2.519 111 N HA -0.126 4.614 4.740 -0.000 0.000 0.186 111 N C 1.458 176.980 175.510 0.020 0.000 1.062 111 N CA 1.012 54.074 53.050 0.020 0.000 0.910 111 N CB -0.528 37.975 38.487 0.027 0.000 0.958 111 N HN 0.611 nan 8.380 nan 0.000 0.445 112 L N 0.652 121.885 121.223 0.017 0.000 2.141 112 L HA -0.083 4.257 4.340 -0.000 0.000 0.209 112 L C 1.890 178.768 176.870 0.013 0.000 1.094 112 L CA 1.350 56.200 54.840 0.016 0.000 0.763 112 L CB 0.037 42.103 42.059 0.011 0.000 0.908 112 L HN 0.081 nan 8.230 nan 0.000 0.437 113 E N -0.102 120.105 120.200 0.011 0.000 2.042 113 E HA -0.155 4.195 4.350 -0.000 0.000 0.189 113 E C 1.376 177.982 176.600 0.011 0.000 0.974 113 E CA 0.638 57.044 56.400 0.010 0.000 0.806 113 E CB 0.010 29.715 29.700 0.007 0.000 0.769 113 E HN 0.352 nan 8.360 nan 0.000 0.451 114 K N 0.304 120.711 120.400 0.011 0.000 2.795 114 K HA -0.009 4.311 4.320 -0.000 0.000 0.223 114 K C 0.696 177.304 176.600 0.013 0.000 0.965 114 K CA 0.135 56.429 56.287 0.012 0.000 1.092 114 K CB 0.184 32.691 32.500 0.012 0.000 0.900 114 K HN 0.083 nan 8.250 nan 0.000 0.483 115 A N -0.235 122.594 122.820 0.014 0.000 1.935 115 A HA -0.013 4.307 4.320 -0.000 0.000 0.202 115 A C 1.718 179.311 177.584 0.014 0.000 1.772 115 A CA -0.201 51.845 52.037 0.016 0.000 1.013 115 A CB 0.077 19.088 19.000 0.019 0.000 1.077 115 A HN 0.185 nan 8.150 nan 0.000 0.565 116 Q N 0.206 120.013 119.800 0.013 0.000 2.061 116 Q HA -0.150 4.190 4.340 -0.000 0.000 0.204 116 Q C 2.280 178.286 176.000 0.010 0.000 0.984 116 Q CA 1.945 57.755 55.803 0.011 0.000 0.846 116 Q CB -0.334 28.410 28.738 0.010 0.000 0.902 116 Q HN 0.605 nan 8.270 nan 0.000 0.421 117 S N 0.714 116.419 115.700 0.009 0.000 2.365 117 S HA -0.289 4.181 4.470 -0.000 0.000 0.225 117 S C 1.879 176.484 174.600 0.008 0.000 1.039 117 S CA 1.753 59.957 58.200 0.008 0.000 1.033 117 S CB -0.158 63.046 63.200 0.008 0.000 0.887 117 S HN 0.392 nan 8.310 nan 0.000 0.447 118 E N 0.168 120.374 120.200 0.009 0.000 2.110 118 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 118 E C 1.998 178.603 176.600 0.009 0.000 0.988 118 E CA 1.083 57.489 56.400 0.009 0.000 0.804 118 E CB -0.337 29.369 29.700 0.010 0.000 0.745 118 E HN 0.501 nan 8.360 nan 0.000 0.458 119 L N 0.693 121.922 121.223 0.009 0.000 2.085 119 L HA -0.285 4.055 4.340 -0.000 0.000 0.218 119 L C 1.753 178.628 176.870 0.008 0.000 1.080 119 L CA 1.898 56.743 54.840 0.009 0.000 0.776 119 L CB -0.506 41.559 42.059 0.010 0.000 0.891 119 L HN 0.199 nan 8.230 nan 0.000 0.437 120 L N -0.613 120.615 121.223 0.007 0.000 2.023 120 L HA 0.006 4.346 4.340 -0.000 0.000 0.205 120 L C 2.354 179.228 176.870 0.006 0.000 1.073 120 L CA 1.055 55.899 54.840 0.006 0.000 0.745 120 L CB -1.447 40.616 42.059 0.006 0.000 0.900 120 L HN 0.429 nan 8.230 nan 0.000 0.435 121 G N -0.063 108.741 108.800 0.006 0.000 3.079 121 G HA2 0.211 4.171 3.960 -0.000 0.000 0.205 121 G HA3 0.211 4.171 3.960 -0.000 0.000 0.205 121 G C 0.324 175.228 174.900 0.006 0.000 1.203 121 G CA 0.583 45.686 45.100 0.006 0.000 0.929 121 G HN 0.369 nan 8.290 nan 0.000 0.498 122 A N -0.425 122.399 122.820 0.006 0.000 2.679 122 A HA 0.693 5.013 4.320 -0.000 0.000 0.288 122 A C 0.623 178.210 177.584 0.006 0.000 1.160 122 A CA 0.193 52.233 52.037 0.006 0.000 0.763 122 A CB 0.817 19.821 19.000 0.006 0.000 1.270 122 A HN 0.679 nan 8.150 nan 0.000 0.417 123 A N 1.657 124.480 122.820 0.005 0.000 2.265 123 A HA 0.295 4.615 4.320 -0.000 0.000 0.213 123 A C 0.575 178.161 177.584 0.005 0.000 1.255 123 A CA 0.606 52.646 52.037 0.005 0.000 0.862 123 A CB -0.435 18.568 19.000 0.004 0.000 0.852 123 A HN 0.691 nan 8.150 nan 0.000 0.484 124 D N -1.302 119.101 120.400 0.005 0.000 2.453 124 D HA 0.322 4.962 4.640 -0.000 0.000 0.282 124 D C 1.187 177.490 176.300 0.005 0.000 1.222 124 D CA -0.109 53.894 54.000 0.005 0.000 1.079 124 D CB 0.474 41.277 40.800 0.005 0.000 1.128 124 D HN 0.286 nan 8.370 nan 0.000 0.568 125 E N -1.158 119.045 120.200 0.005 0.000 2.502 125 E HA 0.169 4.519 4.350 -0.000 0.000 0.206 125 E C 1.440 178.044 176.600 0.006 0.000 0.821 125 E CA 0.198 56.601 56.400 0.006 0.000 1.354 125 E CB 0.165 29.869 29.700 0.005 0.000 1.336 125 E HN 0.303 nan 8.360 nan 0.000 0.675 126 A N 0.888 123.711 122.820 0.005 0.000 1.827 126 A HA -0.115 4.205 4.320 -0.000 0.000 0.215 126 A C 1.904 179.492 177.584 0.006 0.000 1.212 126 A CA 1.962 54.002 52.037 0.005 0.000 0.624 126 A CB -1.263 17.739 19.000 0.005 0.000 0.853 126 A HN 0.250 nan 8.150 nan 0.000 0.450 127 T N -0.249 114.309 114.554 0.006 0.000 3.802 127 T HA 0.252 4.602 4.350 -0.000 0.000 0.243 127 T C 0.938 175.643 174.700 0.007 0.000 0.934 127 T CA 1.022 63.126 62.100 0.007 0.000 0.931 127 T CB -0.447 68.425 68.868 0.006 0.000 1.167 127 T HN 0.571 nan 8.240 nan 0.000 0.655 128 R N 0.071 120.576 120.500 0.008 0.000 3.749 128 R HA 0.427 4.767 4.340 -0.000 0.000 0.142 128 R C 2.400 178.706 176.300 0.009 0.000 0.750 128 R CA 0.616 56.721 56.100 0.008 0.000 1.004 128 R CB -0.759 29.545 30.300 0.007 0.000 1.509 128 R HN 0.160 nan 8.270 nan 0.000 0.494 129 A N 1.617 124.442 122.820 0.009 0.000 1.903 129 A HA -0.265 4.055 4.320 -0.000 0.000 0.219 129 A C 1.828 179.419 177.584 0.011 0.000 1.191 129 A CA 2.129 54.171 52.037 0.010 0.000 0.638 129 A CB -0.798 18.207 19.000 0.009 0.000 0.823 129 A HN 0.609 nan 8.150 nan 0.000 0.451 130 E N -0.576 119.631 120.200 0.010 0.000 2.070 130 E HA -0.214 4.136 4.350 -0.000 0.000 0.197 130 E C 1.999 178.607 176.600 0.013 0.000 1.004 130 E CA 1.420 57.827 56.400 0.011 0.000 0.805 130 E CB -0.322 29.384 29.700 0.010 0.000 0.744 130 E HN 0.618 nan 8.360 nan 0.000 0.451 131 I N 1.126 121.703 120.570 0.013 0.000 2.099 131 I HA -0.278 3.892 4.170 -0.000 0.000 0.239 131 I C 2.513 178.639 176.117 0.016 0.000 1.066 131 I CA 1.368 62.676 61.300 0.014 0.000 1.324 131 I CB -1.438 36.570 38.000 0.012 0.000 1.037 131 I HN 0.189 nan 8.210 nan 0.000 0.401 132 Q N 0.707 120.516 119.800 0.015 0.000 2.173 132 Q HA -0.220 4.120 4.340 -0.000 0.000 0.208 132 Q C 2.322 178.334 176.000 0.020 0.000 0.989 132 Q CA 1.766 57.579 55.803 0.017 0.000 0.872 132 Q CB -0.404 28.343 28.738 0.015 0.000 0.909 132 Q HN 0.600 nan 8.270 nan 0.000 0.420 133 I N -0.238 120.344 120.570 0.020 0.000 2.118 133 I HA -0.329 3.841 4.170 -0.000 0.000 0.241 133 I C 2.597 178.731 176.117 0.030 0.000 1.070 133 I CA 1.545 62.859 61.300 0.024 0.000 1.327 133 I CB -0.485 37.528 38.000 0.021 0.000 1.034 133 I HN 0.144 nan 8.210 nan 0.000 0.405 134 R N 1.132 121.649 120.500 0.028 0.000 2.159 134 R HA -0.145 4.195 4.340 -0.000 0.000 0.237 134 R C 2.254 178.575 176.300 0.035 0.000 1.131 134 R CA 1.175 57.294 56.100 0.033 0.000 0.982 134 R CB -0.146 30.171 30.300 0.027 0.000 0.868 134 R HN 0.383 nan 8.270 nan 0.000 0.453 135 I N 0.182 120.769 120.570 0.029 0.000 2.072 135 I HA -0.285 3.885 4.170 -0.000 0.000 0.235 135 I C 2.413 178.550 176.117 0.032 0.000 1.058 135 I CA 1.753 63.070 61.300 0.027 0.000 1.320 135 I CB -0.406 37.607 38.000 0.021 0.000 1.047 135 I HN 0.337 nan 8.210 nan 0.000 0.397 136 E N 0.963 121.183 120.200 0.034 0.000 2.153 136 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 136 E C 2.030 178.663 176.600 0.056 0.000 0.988 136 E CA 1.187 57.610 56.400 0.039 0.000 0.811 136 E CB 0.029 29.751 29.700 0.037 0.000 0.746 136 E HN 0.483 nan 8.360 nan 0.000 0.466 137 A N 1.700 124.556 122.820 0.061 0.000 1.844 137 A HA -0.284 4.036 4.320 -0.000 0.000 0.214 137 A C 2.013 179.656 177.584 0.099 0.000 1.217 137 A CA 1.784 53.873 52.037 0.086 0.000 0.644 137 A CB -1.129 17.914 19.000 0.071 0.000 0.850 137 A HN 0.334 nan 8.150 nan 0.000 0.456 138 N N -0.342 118.405 118.700 0.078 0.000 2.069 138 N HA -0.252 4.488 4.740 -0.000 0.000 0.196 138 N C 1.830 177.368 175.510 0.047 0.000 1.024 138 N CA 1.885 54.975 53.050 0.067 0.000 0.869 138 N CB -0.493 38.022 38.487 0.047 0.000 1.035 138 N HN 0.741 nan 8.380 nan 0.000 0.434 139 E N 0.760 120.982 120.200 0.037 0.000 2.033 139 E HA -0.198 4.152 4.350 -0.000 0.000 0.199 139 E C 1.887 178.495 176.600 0.013 0.000 1.011 139 E CA 1.462 57.874 56.400 0.021 0.000 0.815 139 E CB -0.155 29.558 29.700 0.021 0.000 0.755 139 E HN 0.332 nan 8.360 nan 0.000 0.451 140 A N 1.499 124.339 122.820 0.033 0.000 1.997 140 A HA -0.223 4.097 4.320 -0.000 0.000 0.221 140 A C 2.293 179.859 177.584 -0.030 0.000 1.172 140 A CA 1.495 53.548 52.037 0.028 0.000 0.645 140 A CB -0.867 18.183 19.000 0.083 0.000 0.813 140 A HN 0.462 nan 8.150 nan 0.000 0.454 141 L N -0.375 120.833 121.223 -0.025 0.000 2.079 141 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 141 L C 2.338 179.107 176.870 -0.167 0.000 1.081 141 L CA 1.299 56.047 54.840 -0.152 0.000 0.752 141 L CB -0.270 41.771 42.059 -0.031 0.000 0.896 141 L HN 0.283 nan 8.230 nan 0.000 0.433 142 V N -0.457 119.406 119.914 -0.084 0.000 2.794 142 V HA -0.250 3.870 4.120 -0.000 0.000 0.260 142 V C 1.542 177.581 176.094 -0.092 0.000 1.103 142 V CA 1.228 63.484 62.300 -0.073 0.000 1.125 142 V CB -0.776 31.023 31.823 -0.040 0.000 0.702 142 V HN 0.338 nan 8.190 nan 0.000 0.494 143 K N 0.400 120.732 120.400 -0.113 0.000 3.025 143 K HA 0.364 4.684 4.320 -0.000 0.000 0.260 143 K C 0.697 177.200 176.600 -0.162 0.000 1.023 143 K CA 0.574 56.793 56.287 -0.112 0.000 1.194 143 K CB -0.137 32.310 32.500 -0.088 0.000 1.094 143 K HN 0.514 nan 8.250 nan 0.000 0.460 144 A N -0.173 122.546 122.820 -0.169 0.000 2.336 144 A HA 0.492 4.812 4.320 -0.000 0.000 0.212 144 A C 0.374 177.890 177.584 -0.113 0.000 2.317 144 A CA -0.118 51.812 52.037 -0.179 0.000 1.564 144 A CB 0.162 19.025 19.000 -0.229 0.000 1.096 144 A HN 0.221 nan 8.150 nan 0.000 0.441 145 L N 0.000 121.167 121.223 -0.094 0.000 2.949 145 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 145 L CA 0.000 54.801 54.840 -0.065 0.000 0.813 145 L CB 0.000 42.027 42.059 -0.053 0.000 0.961 145 L HN 0.000 nan 8.230 nan 0.000 0.502