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 2f1d_1_N DATA FIRST_RESID 10 DATA SEQUENCE GRIGEVKRVT KETNVSVKIN LDGTGVADSS SGIPFLDHML DQLASHGLFD DATA SEQUENCE VHVRATGDVH IDDHHTNEDI ALAIGTALLK ALGERKGINR FGDFTAPLDE DATA SEQUENCE ALIHVSLDLS GRPYLGYNLE IPTQRVGTYD TQLVEHFFQS LVNTSGMTLH DATA SEQUENCE IRQLAGENSH HIIEATFKAF ARALRQATET DPR 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 10 G C 0.000 174.913 174.900 0.022 0.000 0.946 10 G CA 0.000 45.110 45.100 0.017 0.000 0.502 11 R N 0.578 121.096 120.500 0.029 0.000 2.343 11 R HA 0.458 4.798 4.340 0.000 0.000 0.326 11 R C -0.344 175.975 176.300 0.032 0.000 1.055 11 R CA 0.417 56.534 56.100 0.029 0.000 0.961 11 R CB 0.060 30.380 30.300 0.033 0.000 0.978 11 R HN 0.324 nan 8.270 nan 0.000 0.443 12 I N 0.800 121.382 120.570 0.021 0.000 2.646 12 I HA 0.481 4.651 4.170 0.000 0.000 0.299 12 I C 0.506 176.630 176.117 0.011 0.000 1.036 12 I CA -1.088 60.224 61.300 0.019 0.000 1.074 12 I CB 2.385 40.393 38.000 0.014 0.000 1.258 12 I HN 0.587 nan 8.210 nan 0.000 0.430 13 G N 3.091 111.897 108.800 0.009 0.000 2.609 13 G HA2 0.540 4.501 3.960 0.000 0.000 0.308 13 G HA3 0.540 4.501 3.960 0.000 0.000 0.308 13 G C -1.311 173.595 174.900 0.009 0.000 1.369 13 G CA -0.289 44.813 45.100 0.004 0.000 0.958 13 G HN 0.612 nan 8.290 nan 0.000 0.499 14 E N 0.717 120.921 120.200 0.007 0.000 2.195 14 E HA 0.631 4.981 4.350 0.000 0.000 0.271 14 E C -1.150 175.456 176.600 0.010 0.000 0.923 14 E CA -0.678 55.730 56.400 0.013 0.000 0.790 14 E CB 2.634 32.337 29.700 0.006 0.000 1.155 14 E HN 0.235 nan 8.360 nan 0.000 0.402 15 V N 2.049 121.973 119.914 0.016 0.000 2.697 15 V HA 0.456 4.576 4.120 0.000 0.000 0.300 15 V C -0.566 175.536 176.094 0.013 0.000 1.115 15 V CA -0.868 61.436 62.300 0.008 0.000 0.912 15 V CB 1.493 33.315 31.823 -0.001 0.000 1.024 15 V HN 0.663 nan 8.190 nan 0.000 0.431 16 K N 3.521 123.926 120.400 0.009 0.000 2.307 16 K HA 0.865 5.186 4.320 0.000 0.000 0.263 16 K C -0.508 176.093 176.600 0.001 0.000 0.973 16 K CA -0.818 55.475 56.287 0.010 0.000 0.846 16 K CB 1.894 34.402 32.500 0.012 0.000 1.100 16 K HN 0.695 nan 8.250 nan 0.000 0.438 17 R N 1.814 122.314 120.500 -0.001 0.000 2.451 17 R HA 0.579 4.919 4.340 0.000 0.000 0.307 17 R C -1.554 174.743 176.300 -0.005 0.000 0.965 17 R CA -0.608 55.487 56.100 -0.008 0.000 0.865 17 R CB 1.736 32.026 30.300 -0.017 0.000 1.174 17 R HN 0.476 nan 8.270 nan 0.000 0.455 18 V N 3.184 123.094 119.914 -0.006 0.000 2.487 18 V HA 0.470 4.590 4.120 0.000 0.000 0.298 18 V C 0.283 176.371 176.094 -0.009 0.000 1.028 18 V CA -0.759 61.539 62.300 -0.004 0.000 0.860 18 V CB 1.568 33.391 31.823 0.000 0.000 0.991 18 V HN 0.930 nan 8.190 nan 0.000 0.427 19 T N 0.740 115.287 114.554 -0.011 0.000 2.883 19 T HA 0.662 5.012 4.350 0.000 0.000 0.284 19 T C 1.205 175.896 174.700 -0.014 0.000 1.041 19 T CA -0.035 62.053 62.100 -0.020 0.000 1.007 19 T CB 1.751 70.597 68.868 -0.036 0.000 1.220 19 T HN 0.666 nan 8.240 nan 0.000 0.552 20 K N -0.019 120.369 120.400 -0.021 0.000 2.211 20 K HA -0.058 4.262 4.320 0.000 0.000 0.204 20 K C 1.827 178.430 176.600 0.004 0.000 1.047 20 K CA 2.132 58.413 56.287 -0.010 0.000 0.935 20 K CB -1.111 31.379 32.500 -0.016 0.000 0.728 20 K HN 0.841 nan 8.250 nan 0.000 0.452 21 E N -0.669 119.525 120.200 -0.009 0.000 2.201 21 E HA 0.072 4.422 4.350 0.000 0.000 0.193 21 E C 0.802 177.436 176.600 0.056 0.000 0.957 21 E CA 0.967 57.383 56.400 0.025 0.000 0.858 21 E CB 0.929 30.596 29.700 -0.054 0.000 0.816 21 E HN 0.661 nan 8.360 nan 0.000 0.475 22 T N -1.409 113.163 114.554 0.029 0.000 2.909 22 T HA 0.409 4.759 4.350 0.000 0.000 0.299 22 T C -0.981 173.731 174.700 0.019 0.000 1.073 22 T CA -1.073 61.048 62.100 0.036 0.000 0.999 22 T CB 1.700 70.589 68.868 0.036 0.000 1.098 22 T HN -0.126 nan 8.240 nan 0.000 0.477 23 N N 1.902 120.614 118.700 0.021 0.000 2.443 23 N HA 0.517 5.257 4.740 0.000 0.000 0.269 23 N C -1.651 173.867 175.510 0.012 0.000 0.985 23 N CA -0.369 52.690 53.050 0.014 0.000 0.921 23 N CB 1.777 40.274 38.487 0.016 0.000 1.195 23 N HN 0.596 nan 8.380 nan 0.000 0.492 24 V N 1.779 121.698 119.914 0.008 0.000 2.686 24 V HA 0.529 4.649 4.120 0.000 0.000 0.306 24 V C -0.512 175.588 176.094 0.009 0.000 1.065 24 V CA -0.733 61.569 62.300 0.003 0.000 0.894 24 V CB 1.667 33.487 31.823 -0.004 0.000 1.004 24 V HN 0.710 nan 8.190 nan 0.000 0.424 25 S N 4.176 119.884 115.700 0.013 0.000 2.619 25 S HA 0.833 5.304 4.470 0.000 0.000 0.280 25 S C -1.575 173.059 174.600 0.057 0.000 1.150 25 S CA -0.403 57.822 58.200 0.042 0.000 0.978 25 S CB 1.772 65.012 63.200 0.068 0.000 1.041 25 S HN 0.547 nan 8.310 nan 0.000 0.485 26 V N 3.240 123.200 119.914 0.077 0.000 2.612 26 V HA 0.830 4.950 4.120 0.000 0.000 0.301 26 V C 0.001 176.160 176.094 0.108 0.000 1.059 26 V CA -0.568 61.783 62.300 0.085 0.000 0.886 26 V CB 1.559 33.400 31.823 0.030 0.000 1.007 26 V HN 1.091 nan 8.190 nan 0.000 0.426 27 K N 4.543 125.045 120.400 0.170 0.000 2.270 27 K HA 0.960 5.280 4.320 0.000 0.000 0.255 27 K C -1.137 175.518 176.600 0.092 0.000 0.936 27 K CA -0.425 55.922 56.287 0.100 0.000 0.809 27 K CB 1.919 34.451 32.500 0.053 0.000 1.131 27 K HN 0.682 nan 8.250 nan 0.000 0.427 28 I N 1.508 122.110 120.570 0.053 0.000 2.686 28 I HA 0.369 4.539 4.170 0.000 0.000 0.295 28 I C -0.924 175.226 176.117 0.055 0.000 1.114 28 I CA -1.178 60.151 61.300 0.048 0.000 1.038 28 I CB 2.701 40.697 38.000 -0.005 0.000 1.238 28 I HN 0.680 nan 8.210 nan 0.000 0.420 29 N N 5.551 124.309 118.700 0.098 0.000 2.524 29 N HA 0.397 5.138 4.740 0.000 0.000 0.261 29 N C 0.449 176.083 175.510 0.207 0.000 0.998 29 N CA -0.371 52.745 53.050 0.110 0.000 0.915 29 N CB 1.674 40.214 38.487 0.087 0.000 1.187 29 N HN 0.609 nan 8.380 nan 0.000 0.507 30 L N 1.539 122.875 121.223 0.188 0.000 2.131 30 L HA -0.097 4.243 4.340 0.000 0.000 0.210 30 L C -0.062 176.939 176.870 0.217 0.000 1.092 30 L CA 1.357 56.380 54.840 0.304 0.000 0.759 30 L CB -0.044 42.119 42.059 0.174 0.000 0.903 30 L HN 0.455 nan 8.230 nan 0.000 0.435 31 D N -0.344 120.119 120.400 0.105 0.000 2.892 31 D HA 0.227 4.867 4.640 0.000 0.000 0.291 31 D C 0.810 177.116 176.300 0.010 0.000 1.341 31 D CA -0.073 53.944 54.000 0.029 0.000 0.844 31 D CB 0.551 41.364 40.800 0.022 0.000 1.093 31 D HN 0.140 nan 8.370 nan 0.000 0.480 32 G N 0.012 108.823 108.800 0.019 0.000 2.582 32 G HA2 0.330 4.290 3.960 0.000 0.000 0.232 32 G HA3 0.330 4.290 3.960 0.000 0.000 0.232 32 G C 0.640 175.518 174.900 -0.036 0.000 1.458 32 G CA -0.065 45.041 45.100 0.009 0.000 1.062 32 G HN 0.214 nan 8.290 nan 0.000 0.566 33 T N -3.545 110.992 114.554 -0.028 0.000 3.399 33 T HA 0.437 4.787 4.350 0.000 0.000 0.305 33 T C 0.958 175.631 174.700 -0.046 0.000 0.983 33 T CA 1.039 63.111 62.100 -0.047 0.000 0.967 33 T CB -0.375 68.473 68.868 -0.033 0.000 1.186 33 T HN 2.261 nan 8.240 nan 0.000 0.504 34 G N 1.180 109.961 108.800 -0.032 0.000 2.401 34 G HA2 -0.147 3.813 3.960 0.000 0.000 0.283 34 G HA3 -0.147 3.813 3.960 0.000 0.000 0.283 34 G C -0.284 174.621 174.900 0.008 0.000 1.117 34 G CA -0.147 44.943 45.100 -0.016 0.000 1.051 34 G HN 0.897 nan 8.290 nan 0.000 0.510 35 V N 0.597 120.531 119.914 0.032 0.000 2.348 35 V HA 0.687 4.807 4.120 0.000 0.000 0.270 35 V C 0.886 177.012 176.094 0.052 0.000 1.037 35 V CA -0.193 62.129 62.300 0.035 0.000 0.872 35 V CB 1.263 33.108 31.823 0.038 0.000 1.002 35 V HN 1.298 nan 8.190 nan 0.000 0.464 36 A N 3.600 126.442 122.820 0.037 0.000 2.302 36 A HA 0.591 4.911 4.320 0.000 0.000 0.295 36 A C 0.019 177.620 177.584 0.029 0.000 1.235 36 A CA -0.155 51.900 52.037 0.031 0.000 0.876 36 A CB 0.153 19.160 19.000 0.012 0.000 1.133 36 A HN 0.785 nan 8.150 nan 0.000 0.533 37 D N 1.747 122.166 120.400 0.031 0.000 2.735 37 D HA 0.302 4.942 4.640 0.000 0.000 0.291 37 D C -0.924 175.338 176.300 -0.063 0.000 1.205 37 D CA 0.082 54.097 54.000 0.026 0.000 0.777 37 D CB 0.371 41.245 40.800 0.125 0.000 1.234 37 D HN 0.222 nan 8.370 nan 0.000 0.520 38 S N 0.282 115.939 115.700 -0.070 0.000 2.473 38 S HA 0.678 5.148 4.470 0.000 0.000 0.307 38 S C -0.753 173.792 174.600 -0.091 0.000 1.094 38 S CA -0.702 57.433 58.200 -0.107 0.000 1.070 38 S CB 1.834 64.978 63.200 -0.093 0.000 1.019 38 S HN 0.129 nan 8.310 nan 0.000 0.480 39 S N 1.549 117.187 115.700 -0.103 0.000 2.776 39 S HA 0.450 4.920 4.470 0.000 0.000 0.284 39 S C 0.254 174.817 174.600 -0.061 0.000 1.160 39 S CA -0.601 57.559 58.200 -0.068 0.000 1.051 39 S CB 0.556 63.726 63.200 -0.051 0.000 1.037 39 S HN 0.729 nan 8.310 nan 0.000 0.485 40 S N 2.434 118.108 115.700 -0.043 0.000 2.666 40 S HA 0.410 4.880 4.470 0.000 0.000 0.239 40 S C 1.362 175.963 174.600 0.002 0.000 1.031 40 S CA 0.334 58.521 58.200 -0.022 0.000 1.015 40 S CB 0.378 63.566 63.200 -0.021 0.000 0.981 40 S HN 1.873 nan 8.310 nan 0.000 0.547 41 G N 1.842 110.642 108.800 0.000 0.000 2.166 41 G HA2 -0.241 3.719 3.960 0.000 0.000 0.260 41 G HA3 -0.241 3.719 3.960 0.000 0.000 0.260 41 G C -0.019 174.901 174.900 0.032 0.000 0.986 41 G CA 0.581 45.692 45.100 0.018 0.000 0.683 41 G HN 0.681 nan 8.290 nan 0.000 0.527 42 I N -0.034 120.549 120.570 0.021 0.000 2.595 42 I HA 0.219 4.389 4.170 0.000 0.000 0.275 42 I C -1.379 174.734 176.117 -0.008 0.000 1.092 42 I CA -2.320 59.002 61.300 0.037 0.000 1.145 42 I CB 1.825 39.860 38.000 0.059 0.000 1.276 42 I HN -0.188 nan 8.210 nan 0.000 0.497 43 P HA -0.240 nan 4.420 nan 0.000 0.217 43 P C 1.504 178.796 177.300 -0.012 0.000 1.151 43 P CA 1.628 64.729 63.100 0.001 0.000 0.849 43 P CB 0.160 31.878 31.700 0.029 0.000 0.787 44 F N -0.526 119.336 119.950 -0.147 0.000 2.234 44 F HA -0.037 4.490 4.527 0.000 0.000 0.296 44 F C 1.989 177.571 175.800 -0.362 0.000 1.089 44 F CA 0.630 58.510 58.000 -0.200 0.000 1.343 44 F CB -0.733 38.136 39.000 -0.218 0.000 1.040 44 F HN -0.261 nan 8.300 nan 0.000 0.498 45 L N 0.629 121.595 121.223 -0.429 0.000 2.083 45 L HA -0.200 4.140 4.340 0.000 0.000 0.209 45 L C 1.791 178.383 176.870 -0.464 0.000 1.083 45 L CA 1.904 56.415 54.840 -0.549 0.000 0.752 45 L CB -1.008 40.834 42.059 -0.362 0.000 0.899 45 L HN 0.033 nan 8.230 nan 0.000 0.433 46 D N -1.700 118.526 120.400 -0.290 0.000 2.117 46 D HA -0.221 4.419 4.640 0.000 0.000 0.198 46 D C 2.029 178.187 176.300 -0.236 0.000 0.982 46 D CA 1.346 55.219 54.000 -0.211 0.000 0.828 46 D CB -0.148 40.581 40.800 -0.118 0.000 0.967 46 D HN 0.496 nan 8.370 nan 0.000 0.464 47 H N 0.103 118.927 119.070 -0.410 0.000 2.387 47 H HA -0.035 4.521 4.556 0.000 0.000 0.299 47 H C 1.861 176.848 175.328 -0.568 0.000 1.090 47 H CA 1.356 57.143 56.048 -0.435 0.000 1.332 47 H CB -0.007 29.459 29.762 -0.494 0.000 1.386 47 H HN -0.029 nan 8.280 nan 0.000 0.516 48 M N -0.470 118.594 119.600 -0.893 0.000 2.254 48 M HA -0.052 4.428 4.480 0.000 0.000 0.265 48 M C 2.291 178.066 176.300 -0.876 0.000 1.066 48 M CA 0.903 55.462 55.300 -1.234 0.000 1.123 48 M CB -0.638 30.800 32.600 -1.936 0.000 1.388 48 M HN 0.321 nan 8.290 nan 0.000 0.425 49 L N -0.124 120.761 121.223 -0.563 0.000 2.291 49 L HA -0.181 4.159 4.340 0.000 0.000 0.214 49 L C 1.674 178.464 176.870 -0.133 0.000 1.120 49 L CA 0.590 55.281 54.840 -0.249 0.000 0.799 49 L CB -0.558 41.406 42.059 -0.159 0.000 0.925 49 L HN 0.219 nan 8.230 nan 0.000 0.446 50 D N -0.585 119.706 120.400 -0.182 0.000 2.183 50 D HA -0.135 4.505 4.640 0.000 0.000 0.203 50 D C 2.306 178.574 176.300 -0.053 0.000 0.969 50 D CA 0.778 54.722 54.000 -0.093 0.000 0.842 50 D CB 0.032 40.781 40.800 -0.086 0.000 0.957 50 D HN 0.264 nan 8.370 nan 0.000 0.484 51 Q N 0.080 119.799 119.800 -0.135 0.000 2.172 51 Q HA -0.035 4.306 4.340 0.000 0.000 0.200 51 Q C 2.273 178.368 176.000 0.159 0.000 0.964 51 Q CA 0.246 56.048 55.803 -0.001 0.000 0.855 51 Q CB -0.349 28.268 28.738 -0.201 0.000 0.918 51 Q HN 0.274 nan 8.270 nan 0.000 0.444 52 L N 0.924 122.242 121.223 0.158 0.000 2.042 52 L HA -0.113 4.227 4.340 0.000 0.000 0.210 52 L C 2.085 179.146 176.870 0.318 0.000 1.076 52 L CA 2.085 57.108 54.840 0.306 0.000 0.749 52 L CB -0.739 41.520 42.059 0.332 0.000 0.893 52 L HN 0.116 nan 8.230 nan 0.000 0.432 53 A N -1.708 121.236 122.820 0.206 0.000 1.854 53 A HA -0.159 4.161 4.320 0.000 0.000 0.214 53 A C 2.486 180.122 177.584 0.088 0.000 1.192 53 A CA 1.671 53.815 52.037 0.179 0.000 0.611 53 A CB -1.152 17.913 19.000 0.108 0.000 0.832 53 A HN 0.515 nan 8.150 nan 0.000 0.442 54 S N -0.910 114.828 115.700 0.062 0.000 2.348 54 S HA -0.205 4.265 4.470 0.000 0.000 0.221 54 S C 1.927 176.448 174.600 -0.133 0.000 1.033 54 S CA 1.504 59.675 58.200 -0.048 0.000 1.010 54 S CB -0.631 62.529 63.200 -0.067 0.000 0.891 54 S HN 0.710 nan 8.310 nan 0.000 0.442 55 H N -0.789 118.258 119.070 -0.039 0.000 2.535 55 H HA 0.145 4.701 4.556 0.000 0.000 0.273 55 H C 1.989 177.233 175.328 -0.140 0.000 0.983 55 H CA 0.889 56.891 56.048 -0.077 0.000 1.238 55 H CB -0.186 29.551 29.762 -0.040 0.000 1.412 55 H HN 0.563 nan 8.280 nan 0.000 0.562 56 G N 0.164 108.946 108.800 -0.029 0.000 3.020 56 G HA2 0.153 4.113 3.960 0.000 0.000 0.217 56 G HA3 0.153 4.113 3.960 0.000 0.000 0.217 56 G C 0.769 175.143 174.900 -0.878 0.000 1.144 56 G CA -0.341 44.530 45.100 -0.380 0.000 0.760 56 G HN 0.319 nan 8.290 nan 0.000 0.548 57 L N -0.185 120.778 121.223 -0.432 0.000 3.742 57 L HA -0.187 4.153 4.340 0.000 0.000 0.431 57 L C -0.549 176.065 176.870 -0.427 0.000 1.220 57 L CA 0.012 54.637 54.840 -0.358 0.000 0.863 57 L CB -1.730 40.141 42.059 -0.315 0.000 1.751 57 L HN 0.192 nan 8.230 nan 0.000 0.922 58 F N -0.715 119.230 119.950 -0.009 0.000 2.425 58 F HA 0.386 4.913 4.527 0.000 0.000 0.331 58 F C 0.978 176.785 175.800 0.012 0.000 1.085 58 F CA -0.961 57.041 58.000 0.003 0.000 1.028 58 F CB 0.953 39.961 39.000 0.014 0.000 1.177 58 F HN -0.091 nan 8.300 nan 0.000 0.487 59 D N 2.287 122.814 120.400 0.213 0.000 2.313 59 D HA 0.324 4.964 4.640 0.000 0.000 0.239 59 D C -0.641 175.748 176.300 0.148 0.000 1.142 59 D CA 0.081 54.164 54.000 0.138 0.000 0.847 59 D CB 1.795 42.650 40.800 0.092 0.000 1.082 59 D HN 0.064 nan 8.370 nan 0.000 0.480 60 V N 3.841 123.834 119.914 0.132 0.000 2.409 60 V HA 0.182 4.302 4.120 0.000 0.000 0.291 60 V C -0.199 175.969 176.094 0.123 0.000 1.020 60 V CA -0.652 61.715 62.300 0.113 0.000 0.848 60 V CB 1.713 33.590 31.823 0.090 0.000 0.990 60 V HN 0.539 nan 8.190 nan 0.000 0.430 61 H N 4.658 123.744 119.070 0.027 0.000 2.727 61 H HA 0.720 5.276 4.556 0.000 0.000 0.330 61 H C -1.921 173.415 175.328 0.014 0.000 0.986 61 H CA -0.340 55.718 56.048 0.017 0.000 1.251 61 H CB 2.051 31.822 29.762 0.015 0.000 1.493 61 H HN 0.440 nan 8.280 nan 0.000 0.515 62 V N 5.699 125.334 119.914 -0.465 0.000 2.686 62 V HA 0.427 4.547 4.120 0.000 0.000 0.306 62 V C -0.353 175.532 176.094 -0.347 0.000 1.065 62 V CA -0.797 61.327 62.300 -0.293 0.000 0.894 62 V CB 2.110 33.860 31.823 -0.122 0.000 1.004 62 V HN 0.685 nan 8.190 nan 0.000 0.424 63 R N 2.431 122.801 120.500 -0.217 0.000 2.502 63 R HA 0.826 5.166 4.340 0.000 0.000 0.298 63 R C -0.881 175.390 176.300 -0.048 0.000 1.018 63 R CA 0.059 56.083 56.100 -0.126 0.000 0.899 63 R CB 1.907 32.156 30.300 -0.084 0.000 1.181 63 R HN 1.043 nan 8.270 nan 0.000 0.444 64 A N 1.947 124.748 122.820 -0.032 0.000 2.515 64 A HA 0.820 5.140 4.320 0.000 0.000 0.298 64 A C -1.243 176.346 177.584 0.008 0.000 1.059 64 A CA -0.684 51.350 52.037 -0.006 0.000 0.698 64 A CB 2.050 21.048 19.000 -0.002 0.000 1.289 64 A HN 0.548 nan 8.150 nan 0.000 0.404 65 T N 0.267 114.833 114.554 0.021 0.000 3.032 65 T HA 0.777 5.127 4.350 0.000 0.000 0.312 65 T C 0.100 174.829 174.700 0.050 0.000 1.078 65 T CA 0.024 62.144 62.100 0.032 0.000 1.028 65 T CB 1.687 70.570 68.868 0.025 0.000 1.091 65 T HN 1.764 nan 8.240 nan 0.000 0.457 66 G N 0.589 109.434 108.800 0.074 0.000 2.694 66 G HA2 0.384 4.344 3.960 0.000 0.000 0.246 66 G HA3 0.384 4.344 3.960 0.000 0.000 0.246 66 G C -0.500 174.500 174.900 0.166 0.000 1.205 66 G CA -0.644 44.519 45.100 0.106 0.000 0.891 66 G HN 0.535 nan 8.290 nan 0.000 0.515 67 D N 0.631 121.140 120.400 0.182 0.000 2.403 67 D HA -0.061 4.579 4.640 0.000 0.000 0.227 67 D C 2.626 178.983 176.300 0.095 0.000 0.995 67 D CA 0.580 54.682 54.000 0.170 0.000 0.928 67 D CB 0.212 41.059 40.800 0.079 0.000 0.887 67 D HN 0.115 nan 8.370 nan 0.000 0.529 68 V N 2.664 122.661 119.914 0.139 0.000 2.295 68 V HA -0.401 3.719 4.120 0.000 0.000 0.261 68 V C 2.526 178.661 176.094 0.069 0.000 1.097 68 V CA 2.507 64.865 62.300 0.097 0.000 1.100 68 V CB -1.275 30.615 31.823 0.112 0.000 0.737 68 V HN 0.562 nan 8.190 nan 0.000 0.458 69 H N -0.285 118.792 119.070 0.011 0.000 2.390 69 H HA -0.155 4.401 4.556 0.000 0.000 0.298 69 H C 2.179 177.503 175.328 -0.006 0.000 1.106 69 H CA 2.392 58.443 56.048 0.005 0.000 1.297 69 H CB -0.731 29.037 29.762 0.009 0.000 1.375 69 H HN 0.486 nan 8.280 nan 0.000 0.509 70 I N -0.023 120.166 120.570 -0.635 0.000 2.193 70 I HA -0.081 4.089 4.170 0.000 0.000 0.240 70 I C 0.583 176.562 176.117 -0.230 0.000 1.084 70 I CA 1.389 62.439 61.300 -0.416 0.000 1.365 70 I CB 0.003 37.734 38.000 -0.448 0.000 1.064 70 I HN 0.208 nan 8.210 nan 0.000 0.410 71 D N -1.596 118.678 120.400 -0.210 0.000 2.725 71 D HA 0.104 4.744 4.640 0.000 0.000 0.292 71 D C -1.059 175.186 176.300 -0.092 0.000 1.288 71 D CA -0.426 53.480 54.000 -0.157 0.000 0.784 71 D CB 1.207 41.856 40.800 -0.250 0.000 1.308 71 D HN -0.204 nan 8.370 nan 0.000 0.429 72 D N -0.938 119.437 120.400 -0.042 0.000 2.369 72 D HA 0.065 4.705 4.640 0.000 0.000 0.211 72 D C 1.236 177.538 176.300 0.003 0.000 1.077 72 D CA 0.229 54.238 54.000 0.015 0.000 0.842 72 D CB 0.086 40.935 40.800 0.082 0.000 0.947 72 D HN 0.400 nan 8.370 nan 0.000 0.509 73 H N 0.332 119.319 119.070 -0.138 0.000 2.267 73 H HA -0.102 4.454 4.556 0.000 0.000 0.297 73 H C 1.649 176.952 175.328 -0.040 0.000 1.080 73 H CA 2.130 58.105 56.048 -0.120 0.000 1.278 73 H CB 0.099 29.766 29.762 -0.158 0.000 1.365 73 H HN 0.309 nan 8.280 nan 0.000 0.489 74 H N -1.836 117.281 119.070 0.078 0.000 2.389 74 H HA -0.084 4.472 4.556 0.000 0.000 0.299 74 H C 2.022 177.328 175.328 -0.037 0.000 1.081 74 H CA 1.190 57.252 56.048 0.023 0.000 1.345 74 H CB 0.219 30.007 29.762 0.043 0.000 1.393 74 H HN 0.358 nan 8.280 nan 0.000 0.520 75 T N 0.341 114.960 114.554 0.109 0.000 2.770 75 T HA -0.168 4.182 4.350 0.000 0.000 0.263 75 T C 1.861 176.577 174.700 0.026 0.000 1.039 75 T CA 0.897 63.034 62.100 0.061 0.000 1.142 75 T CB -0.289 68.621 68.868 0.069 0.000 0.868 75 T HN 0.446 nan 8.240 nan 0.000 0.435 76 N N 1.133 119.845 118.700 0.019 0.000 2.037 76 N HA -0.236 4.504 4.740 0.000 0.000 0.196 76 N C 1.984 177.443 175.510 -0.085 0.000 1.034 76 N CA 2.005 55.077 53.050 0.037 0.000 0.861 76 N CB -0.136 38.362 38.487 0.019 0.000 1.039 76 N HN 0.557 nan 8.380 nan 0.000 0.427 77 E N 0.192 120.229 120.200 -0.273 0.000 2.038 77 E HA -0.192 4.158 4.350 0.000 0.000 0.195 77 E C 1.353 177.831 176.600 -0.203 0.000 1.000 77 E CA 1.668 57.843 56.400 -0.375 0.000 0.803 77 E CB -0.036 29.393 29.700 -0.452 0.000 0.750 77 E HN 0.345 nan 8.360 nan 0.000 0.448 78 D N 0.189 120.520 120.400 -0.115 0.000 2.144 78 D HA -0.115 4.525 4.640 0.000 0.000 0.200 78 D C 2.103 178.358 176.300 -0.075 0.000 0.978 78 D CA 0.829 54.783 54.000 -0.077 0.000 0.833 78 D CB -0.119 40.659 40.800 -0.037 0.000 0.961 78 D HN 0.319 nan 8.370 nan 0.000 0.470 79 I N 1.316 121.854 120.570 -0.053 0.000 2.179 79 I HA -0.271 3.900 4.170 0.000 0.000 0.242 79 I C 2.497 178.545 176.117 -0.116 0.000 1.088 79 I CA 1.112 62.392 61.300 -0.034 0.000 1.357 79 I CB -0.199 37.827 38.000 0.042 0.000 1.051 79 I HN -0.079 nan 8.210 nan 0.000 0.409 80 A N 0.545 123.214 122.820 -0.252 0.000 1.972 80 A HA -0.144 4.176 4.320 0.000 0.000 0.219 80 A C 2.283 179.639 177.584 -0.379 0.000 1.169 80 A CA 1.366 53.042 52.037 -0.602 0.000 0.635 80 A CB -0.717 17.725 19.000 -0.931 0.000 0.810 80 A HN 0.397 nan 8.150 nan 0.000 0.446 81 L N -1.193 119.889 121.223 -0.234 0.000 2.109 81 L HA -0.098 4.242 4.340 0.000 0.000 0.207 81 L C 2.962 179.763 176.870 -0.115 0.000 1.086 81 L CA 0.918 55.665 54.840 -0.155 0.000 0.760 81 L CB -0.295 41.699 42.059 -0.109 0.000 0.910 81 L HN 0.425 nan 8.230 nan 0.000 0.437 82 A N -0.274 122.486 122.820 -0.100 0.000 1.970 82 A HA -0.045 4.275 4.320 0.000 0.000 0.216 82 A C 2.164 179.713 177.584 -0.059 0.000 1.170 82 A CA 0.790 52.789 52.037 -0.063 0.000 0.645 82 A CB -0.409 18.566 19.000 -0.042 0.000 0.816 82 A HN 0.307 nan 8.150 nan 0.000 0.447 83 I N -0.231 120.290 120.570 -0.082 0.000 2.252 83 I HA -0.187 3.983 4.170 0.000 0.000 0.245 83 I C 2.675 178.752 176.117 -0.067 0.000 1.102 83 I CA 1.147 62.409 61.300 -0.063 0.000 1.385 83 I CB -0.464 37.498 38.000 -0.064 0.000 1.064 83 I HN 0.395 nan 8.210 nan 0.000 0.414 84 G N 0.028 108.770 108.800 -0.097 0.000 2.418 84 G HA2 -0.214 3.746 3.960 0.000 0.000 0.217 84 G HA3 -0.214 3.746 3.960 0.000 0.000 0.217 84 G C 1.643 176.514 174.900 -0.050 0.000 1.158 84 G CA 1.365 46.423 45.100 -0.070 0.000 0.771 84 G HN 0.284 nan 8.290 nan 0.000 0.545 85 T N 1.444 115.968 114.554 -0.050 0.000 2.904 85 T HA 0.132 4.482 4.350 0.000 0.000 0.267 85 T C 2.761 177.444 174.700 -0.028 0.000 1.059 85 T CA 1.182 63.260 62.100 -0.035 0.000 1.137 85 T CB -0.199 68.649 68.868 -0.033 0.000 0.879 85 T HN 0.357 nan 8.240 nan 0.000 0.467 86 A N 1.052 123.855 122.820 -0.029 0.000 1.969 86 A HA 0.064 4.384 4.320 0.000 0.000 0.218 86 A C 2.167 179.735 177.584 -0.027 0.000 1.169 86 A CA 0.940 52.965 52.037 -0.020 0.000 0.635 86 A CB -0.662 18.330 19.000 -0.014 0.000 0.810 86 A HN 0.384 nan 8.150 nan 0.000 0.445 87 L N -1.067 120.133 121.223 -0.039 0.000 2.093 87 L HA -0.053 4.287 4.340 0.000 0.000 0.208 87 L C 2.221 179.072 176.870 -0.032 0.000 1.085 87 L CA 1.389 56.200 54.840 -0.048 0.000 0.755 87 L CB -0.393 41.635 42.059 -0.052 0.000 0.904 87 L HN 0.394 nan 8.230 nan 0.000 0.435 88 L N -0.896 120.312 121.223 -0.025 0.000 2.072 88 L HA -0.146 4.194 4.340 0.000 0.000 0.205 88 L C 2.425 179.286 176.870 -0.014 0.000 1.079 88 L CA 1.676 56.505 54.840 -0.019 0.000 0.752 88 L CB -0.530 41.518 42.059 -0.019 0.000 0.906 88 L HN 0.131 nan 8.230 nan 0.000 0.436 89 K N -0.712 119.681 120.400 -0.013 0.000 2.057 89 K HA -0.118 4.202 4.320 0.000 0.000 0.207 89 K C 2.090 178.688 176.600 -0.005 0.000 1.049 89 K CA 1.380 57.662 56.287 -0.008 0.000 0.931 89 K CB -0.359 32.136 32.500 -0.007 0.000 0.714 89 K HN 0.459 nan 8.250 nan 0.000 0.440 90 A N 1.012 123.828 122.820 -0.006 0.000 1.933 90 A HA -0.144 4.176 4.320 0.000 0.000 0.218 90 A C 2.023 179.609 177.584 0.003 0.000 1.175 90 A CA 1.271 53.308 52.037 0.001 0.000 0.628 90 A CB -0.564 18.435 19.000 -0.002 0.000 0.814 90 A HN 0.219 nan 8.150 nan 0.000 0.444 91 L N -1.372 119.850 121.223 -0.003 0.000 2.376 91 L HA 0.077 4.417 4.340 0.000 0.000 0.219 91 L C 1.789 178.660 176.870 0.001 0.000 1.133 91 L CA 0.462 55.301 54.840 -0.001 0.000 0.816 91 L CB -0.779 41.275 42.059 -0.009 0.000 0.933 91 L HN 0.700 nan 8.230 nan 0.000 0.449 92 G N -0.016 108.783 108.800 -0.000 0.000 2.566 92 G HA2 -0.474 3.486 3.960 0.000 0.000 0.280 92 G HA3 -0.474 3.486 3.960 0.000 0.000 0.280 92 G C 0.638 175.537 174.900 -0.001 0.000 1.225 92 G CA 0.492 45.592 45.100 0.001 0.000 0.966 92 G HN 0.309 nan 8.290 nan 0.000 0.560 93 E N 0.276 120.477 120.200 0.001 0.000 2.511 93 E HA 0.270 4.621 4.350 0.000 0.000 0.196 93 E C 1.264 177.864 176.600 0.001 0.000 1.066 93 E CA 1.383 57.784 56.400 0.001 0.000 0.871 93 E CB -0.443 29.259 29.700 0.003 0.000 0.863 93 E HN 1.318 nan 8.360 nan 0.000 0.520 94 R N -1.903 118.598 120.500 0.001 0.000 3.246 94 R HA -0.107 4.233 4.340 0.000 0.000 0.260 94 R C 0.223 176.527 176.300 0.006 0.000 1.034 94 R CA 0.682 56.783 56.100 0.001 0.000 0.691 94 R CB -2.723 27.572 30.300 -0.008 0.000 1.186 94 R HN 0.544 nan 8.270 nan 0.000 0.416 95 K N 0.816 121.222 120.400 0.010 0.000 2.263 95 K HA 0.479 4.799 4.320 0.000 0.000 0.282 95 K C 1.155 177.765 176.600 0.017 0.000 1.089 95 K CA 0.276 56.571 56.287 0.013 0.000 0.907 95 K CB 0.841 33.347 32.500 0.011 0.000 1.148 95 K HN 0.819 nan 8.250 nan 0.000 0.470 96 G N 1.907 110.720 108.800 0.022 0.000 2.160 96 G HA2 -0.221 3.739 3.960 0.000 0.000 0.251 96 G HA3 -0.221 3.739 3.960 0.000 0.000 0.251 96 G C 0.281 175.200 174.900 0.032 0.000 1.008 96 G CA 0.383 45.499 45.100 0.027 0.000 0.724 96 G HN 1.584 nan 8.290 nan 0.000 0.514 97 I N -3.427 117.161 120.570 0.031 0.000 2.581 97 I HA 0.444 4.614 4.170 0.000 0.000 0.288 97 I C 1.363 177.514 176.117 0.056 0.000 1.047 97 I CA -0.968 60.354 61.300 0.037 0.000 1.374 97 I CB 0.563 38.579 38.000 0.026 0.000 1.423 97 I HN -0.135 nan 8.210 nan 0.000 0.549 98 N N 2.748 121.491 118.700 0.071 0.000 2.094 98 N HA -0.234 4.506 4.740 0.000 0.000 0.191 98 N C 1.352 176.956 175.510 0.157 0.000 1.023 98 N CA 1.815 54.936 53.050 0.118 0.000 0.857 98 N CB -0.420 38.139 38.487 0.119 0.000 1.013 98 N HN 0.803 nan 8.380 nan 0.000 0.426 99 R N -2.461 118.077 120.500 0.065 0.000 3.331 99 R HA -0.192 4.148 4.340 0.000 0.000 0.316 99 R C -0.781 175.420 176.300 -0.166 0.000 0.631 99 R CA 1.130 57.185 56.100 -0.074 0.000 1.595 99 R CB -1.289 28.925 30.300 -0.143 0.000 1.609 99 R HN 0.140 nan 8.270 nan 0.000 0.455 100 F N 0.282 120.257 119.950 0.042 0.000 2.443 100 F HA 0.616 5.143 4.527 0.000 0.000 0.335 100 F C 1.045 176.878 175.800 0.054 0.000 1.104 100 F CA 0.251 58.281 58.000 0.050 0.000 1.013 100 F CB 2.004 41.034 39.000 0.050 0.000 1.136 100 F HN 0.134 nan 8.300 nan 0.000 0.470 101 G N 0.947 109.886 108.800 0.231 0.000 2.537 101 G HA2 0.538 4.498 3.960 0.000 0.000 0.308 101 G HA3 0.538 4.498 3.960 0.000 0.000 0.308 101 G C -2.175 172.839 174.900 0.190 0.000 1.237 101 G CA -0.618 44.589 45.100 0.179 0.000 0.968 101 G HN 0.592 nan 8.290 nan 0.000 0.481 102 D N -1.091 119.429 120.400 0.201 0.000 2.369 102 D HA 0.404 5.044 4.640 0.000 0.000 0.212 102 D C -2.090 174.396 176.300 0.310 0.000 1.326 102 D CA -0.369 53.757 54.000 0.210 0.000 0.933 102 D CB 0.629 41.553 40.800 0.207 0.000 1.516 102 D HN 0.226 nan 8.370 nan 0.000 0.557 103 F N 2.195 122.222 119.950 0.129 0.000 2.574 103 F HA 0.559 5.086 4.527 0.000 0.000 0.313 103 F C -0.816 175.111 175.800 0.210 0.000 1.130 103 F CA -0.292 57.795 58.000 0.145 0.000 0.936 103 F CB 2.488 41.542 39.000 0.090 0.000 1.219 103 F HN 0.134 nan 8.300 nan 0.000 0.445 104 T N 4.967 119.384 114.554 -0.230 0.000 2.770 104 T HA 0.742 5.092 4.350 0.000 0.000 0.297 104 T C -0.507 174.072 174.700 -0.202 0.000 0.997 104 T CA -0.422 61.621 62.100 -0.095 0.000 0.949 104 T CB 0.855 69.633 68.868 -0.150 0.000 0.941 104 T HN 0.700 nan 8.240 nan 0.000 0.457 105 A N 5.628 128.525 122.820 0.127 0.000 2.342 105 A HA 0.900 5.220 4.320 0.000 0.000 0.323 105 A C -2.764 174.883 177.584 0.105 0.000 1.125 105 A CA -1.969 50.200 52.037 0.219 0.000 0.785 105 A CB 1.162 20.408 19.000 0.409 0.000 1.221 105 A HN 0.499 nan 8.150 nan 0.000 0.463 106 P HA 0.578 nan 4.420 nan 0.000 0.290 106 P C -1.343 175.969 177.300 0.019 0.000 1.283 106 P CA -0.618 62.504 63.100 0.038 0.000 0.869 106 P CB 1.592 33.304 31.700 0.019 0.000 1.100 107 L N 2.714 123.925 121.223 -0.021 0.000 2.415 107 L HA 0.437 4.777 4.340 0.000 0.000 0.268 107 L C 0.015 176.766 176.870 -0.199 0.000 0.984 107 L CA 0.275 55.047 54.840 -0.114 0.000 0.853 107 L CB -0.235 41.747 42.059 -0.127 0.000 1.215 107 L HN 0.369 nan 8.230 nan 0.000 0.419 108 D N 1.870 122.166 120.400 -0.174 0.000 3.899 108 D HA -0.323 4.317 4.640 0.000 0.000 0.146 108 D C 1.224 177.526 176.300 0.004 0.000 0.820 108 D CA 1.996 55.941 54.000 -0.093 0.000 1.056 108 D CB -0.276 40.441 40.800 -0.139 0.000 0.474 108 D HN 0.764 nan 8.370 nan 0.000 0.457 109 E N 2.099 122.348 120.200 0.082 0.000 2.152 109 E HA 0.088 4.439 4.350 0.000 0.000 0.192 109 E C 0.813 177.457 176.600 0.074 0.000 0.983 109 E CA 1.175 57.626 56.400 0.086 0.000 0.818 109 E CB -0.334 29.434 29.700 0.113 0.000 0.758 109 E HN 0.497 nan 8.360 nan 0.000 0.467 110 A N 1.241 124.118 122.820 0.096 0.000 2.425 110 A HA 0.451 4.771 4.320 0.000 0.000 0.242 110 A C -0.327 177.284 177.584 0.046 0.000 1.077 110 A CA -0.273 51.813 52.037 0.081 0.000 0.781 110 A CB 0.264 19.336 19.000 0.121 0.000 1.020 110 A HN 0.312 nan 8.150 nan 0.000 0.494 111 L N 2.871 124.117 121.223 0.038 0.000 2.661 111 L HA 0.510 4.850 4.340 0.000 0.000 0.263 111 L C -1.610 175.279 176.870 0.031 0.000 0.956 111 L CA -0.075 54.781 54.840 0.027 0.000 0.918 111 L CB 1.494 43.557 42.059 0.008 0.000 1.280 111 L HN 0.561 nan 8.230 nan 0.000 0.416 112 I N 4.019 124.618 120.570 0.049 0.000 2.466 112 I HA 0.355 4.525 4.170 0.000 0.000 0.289 112 I C -0.449 175.737 176.117 0.115 0.000 1.026 112 I CA -0.478 60.855 61.300 0.055 0.000 1.078 112 I CB 1.746 39.765 38.000 0.032 0.000 1.249 112 I HN 0.700 nan 8.210 nan 0.000 0.429 113 H N 5.703 124.767 119.070 -0.009 0.000 2.458 113 H HA 0.650 5.206 4.556 0.000 0.000 0.330 113 H C -1.500 173.849 175.328 0.034 0.000 1.111 113 H CA -0.600 55.453 56.048 0.010 0.000 1.245 113 H CB 2.056 31.813 29.762 -0.009 0.000 1.456 113 H HN 0.332 nan 8.280 nan 0.000 0.488 114 V N 4.665 124.455 119.914 -0.207 0.000 2.445 114 V HA 0.082 4.202 4.120 0.000 0.000 0.283 114 V C -0.164 175.803 176.094 -0.212 0.000 1.014 114 V CA -0.583 61.618 62.300 -0.165 0.000 0.852 114 V CB 1.178 33.027 31.823 0.043 0.000 1.021 114 V HN 0.734 nan 8.190 nan 0.000 0.435 115 S N 5.817 121.346 115.700 -0.285 0.000 2.525 115 S HA 0.939 5.410 4.470 0.000 0.000 0.290 115 S C -0.699 173.956 174.600 0.092 0.000 1.152 115 S CA -0.408 57.752 58.200 -0.067 0.000 1.072 115 S CB 1.148 64.315 63.200 -0.056 0.000 1.027 115 S HN 0.760 nan 8.310 nan 0.000 0.500 116 L N 1.552 122.860 121.223 0.141 0.000 2.568 116 L HA 0.924 5.264 4.340 0.000 0.000 0.257 116 L C -1.614 175.307 176.870 0.085 0.000 1.024 116 L CA -0.821 54.092 54.840 0.122 0.000 0.854 116 L CB 2.096 44.223 42.059 0.115 0.000 1.460 116 L HN 0.535 nan 8.230 nan 0.000 0.409 117 D N 0.955 121.334 120.400 -0.035 0.000 2.616 117 D HA 0.371 5.011 4.640 0.000 0.000 0.238 117 D C -1.207 174.967 176.300 -0.209 0.000 1.354 117 D CA -0.202 53.617 54.000 -0.302 0.000 0.970 117 D CB 1.393 41.950 40.800 -0.405 0.000 1.369 117 D HN 0.783 nan 8.370 nan 0.000 0.585 118 L N 3.574 124.672 121.223 -0.209 0.000 2.451 118 L HA 0.189 4.529 4.340 0.000 0.000 0.272 118 L C 1.366 178.158 176.870 -0.130 0.000 1.258 118 L CA -0.084 54.685 54.840 -0.119 0.000 1.132 118 L CB -0.281 41.727 42.059 -0.085 0.000 1.361 118 L HN 0.448 nan 8.230 nan 0.000 0.438 119 S N -0.680 114.958 115.700 -0.103 0.000 2.497 119 S HA 0.214 4.684 4.470 0.000 0.000 0.218 119 S C 1.523 176.096 174.600 -0.046 0.000 1.023 119 S CA 0.327 58.471 58.200 -0.092 0.000 0.913 119 S CB 0.782 63.940 63.200 -0.072 0.000 0.800 119 S HN 0.746 nan 8.310 nan 0.000 0.505 120 G N 1.563 110.344 108.800 -0.031 0.000 2.194 120 G HA2 -0.223 3.737 3.960 0.000 0.000 0.236 120 G HA3 -0.223 3.737 3.960 0.000 0.000 0.236 120 G C 0.046 174.944 174.900 -0.003 0.000 0.987 120 G CA -0.185 44.906 45.100 -0.016 0.000 0.635 120 G HN 0.584 nan 8.290 nan 0.000 0.520 121 R N 1.376 121.878 120.500 0.003 0.000 2.337 121 R HA 0.459 4.799 4.340 0.000 0.000 0.319 121 R C -2.802 173.522 176.300 0.041 0.000 0.954 121 R CA -1.847 54.266 56.100 0.022 0.000 0.840 121 R CB 2.324 32.640 30.300 0.026 0.000 1.164 121 R HN 0.138 nan 8.270 nan 0.000 0.472 122 P HA 0.026 nan 4.420 nan 0.000 0.276 122 P C -1.433 175.926 177.300 0.098 0.000 1.253 122 P CA 0.015 63.139 63.100 0.040 0.000 0.766 122 P CB 0.544 32.247 31.700 0.006 0.000 0.845 123 Y N 3.896 124.160 120.300 -0.061 0.000 2.492 123 Y HA 0.548 5.098 4.550 0.000 0.000 0.346 123 Y C -1.477 174.346 175.900 -0.127 0.000 0.997 123 Y CA -1.240 56.809 58.100 -0.085 0.000 1.025 123 Y CB 2.139 40.541 38.460 -0.096 0.000 1.263 123 Y HN 0.212 nan 8.280 nan 0.000 0.454 124 L N 5.288 126.068 121.223 -0.738 0.000 2.427 124 L HA 0.735 5.075 4.340 0.000 0.000 0.264 124 L C -0.479 176.093 176.870 -0.497 0.000 0.989 124 L CA -0.167 54.407 54.840 -0.442 0.000 0.865 124 L CB 1.184 43.089 42.059 -0.257 0.000 1.209 124 L HN 0.759 nan 8.230 nan 0.000 0.430 125 G N 3.327 112.059 108.800 -0.113 0.000 2.353 125 G HA2 0.361 4.321 3.960 0.000 0.000 0.284 125 G HA3 0.361 4.321 3.960 0.000 0.000 0.284 125 G C -1.719 173.282 174.900 0.169 0.000 1.172 125 G CA -0.131 45.093 45.100 0.206 0.000 0.854 125 G HN 0.605 nan 8.290 nan 0.000 0.485 126 Y N 2.047 122.352 120.300 0.007 0.000 2.344 126 Y HA 0.349 4.899 4.550 0.000 0.000 0.328 126 Y C -0.589 175.318 175.900 0.010 0.000 1.067 126 Y CA -1.118 56.969 58.100 -0.021 0.000 1.247 126 Y CB 1.153 39.586 38.460 -0.046 0.000 1.113 126 Y HN 0.556 nan 8.280 nan 0.000 0.465 127 N N 6.112 124.695 118.700 -0.194 0.000 3.112 127 N HA 0.400 5.140 4.740 0.000 0.000 0.270 127 N C -1.804 173.550 175.510 -0.259 0.000 1.385 127 N CA -0.316 52.657 53.050 -0.128 0.000 0.986 127 N CB 1.093 39.559 38.487 -0.036 0.000 1.261 127 N HN 0.379 nan 8.380 nan 0.000 0.495 128 L N 0.905 121.892 121.223 -0.394 0.000 2.409 128 L HA 0.622 4.962 4.340 0.000 0.000 0.272 128 L C -0.624 176.181 176.870 -0.107 0.000 0.980 128 L CA -0.331 54.289 54.840 -0.367 0.000 0.826 128 L CB 1.610 43.197 42.059 -0.788 0.000 1.268 128 L HN 0.364 nan 8.230 nan 0.000 0.407 129 E N 5.847 126.022 120.200 -0.041 0.000 2.149 129 E HA 0.567 4.917 4.350 0.000 0.000 0.255 129 E C -0.904 175.714 176.600 0.029 0.000 0.888 129 E CA -0.369 56.041 56.400 0.016 0.000 0.742 129 E CB 0.968 30.675 29.700 0.013 0.000 1.164 129 E HN 0.593 nan 8.360 nan 0.000 0.422 130 I N 3.943 124.547 120.570 0.056 0.000 2.304 130 I HA 0.284 4.454 4.170 0.000 0.000 0.291 130 I C -1.183 174.959 176.117 0.041 0.000 1.018 130 I CA -1.929 59.406 61.300 0.059 0.000 1.260 130 I CB 2.052 40.105 38.000 0.088 0.000 1.390 130 I HN 0.460 nan 8.210 nan 0.000 0.475 131 P HA -0.012 nan 4.420 nan 0.000 0.237 131 P C 0.256 177.563 177.300 0.012 0.000 1.178 131 P CA 0.684 63.796 63.100 0.019 0.000 0.766 131 P CB -0.119 31.591 31.700 0.016 0.000 0.876 132 T N -4.157 110.402 114.554 0.009 0.000 2.924 132 T HA 0.353 4.703 4.350 0.000 0.000 0.291 132 T C 0.809 175.504 174.700 -0.008 0.000 1.045 132 T CA -0.701 61.398 62.100 -0.003 0.000 1.015 132 T CB 2.026 70.888 68.868 -0.011 0.000 1.103 132 T HN -0.143 nan 8.240 nan 0.000 0.496 133 Q N -0.334 119.455 119.800 -0.017 0.000 2.424 133 Q HA 0.236 4.576 4.340 0.000 0.000 0.204 133 Q C 0.347 176.317 176.000 -0.049 0.000 0.933 133 Q CA 0.509 56.295 55.803 -0.028 0.000 0.929 133 Q CB 0.366 29.089 28.738 -0.026 0.000 1.037 133 Q HN 0.434 nan 8.270 nan 0.000 0.511 134 R N -0.086 120.386 120.500 -0.047 0.000 2.536 134 R HA 0.277 4.618 4.340 0.000 0.000 0.269 134 R C -1.762 174.498 176.300 -0.067 0.000 1.113 134 R CA -0.370 55.694 56.100 -0.060 0.000 0.948 134 R CB 2.078 32.350 30.300 -0.045 0.000 1.237 134 R HN -0.089 nan 8.270 nan 0.000 0.441 135 V N 1.899 121.748 119.914 -0.107 0.000 2.357 135 V HA 0.800 4.920 4.120 0.000 0.000 0.284 135 V C 0.999 177.017 176.094 -0.126 0.000 1.018 135 V CA 0.165 62.368 62.300 -0.163 0.000 0.841 135 V CB 0.625 32.229 31.823 -0.365 0.000 0.991 135 V HN 1.030 nan 8.190 nan 0.000 0.437 136 G N 5.119 113.885 108.800 -0.057 0.000 2.646 136 G HA2 -0.368 3.592 3.960 0.000 0.000 0.324 136 G HA3 -0.368 3.592 3.960 0.000 0.000 0.324 136 G C 0.909 175.813 174.900 0.007 0.000 1.195 136 G CA 1.516 46.612 45.100 -0.008 0.000 0.976 136 G HN 1.994 nan 8.290 nan 0.000 0.546 137 T N -3.165 111.417 114.554 0.047 0.000 3.084 137 T HA 0.463 4.813 4.350 0.000 0.000 0.270 137 T C 0.333 175.085 174.700 0.088 0.000 1.008 137 T CA 0.769 62.900 62.100 0.051 0.000 0.900 137 T CB 0.389 69.290 68.868 0.055 0.000 1.084 137 T HN 0.917 nan 8.240 nan 0.000 0.538 138 Y N 3.222 123.485 120.300 -0.061 0.000 2.383 138 Y HA 0.425 4.975 4.550 0.000 0.000 0.344 138 Y C 0.046 175.906 175.900 -0.066 0.000 0.986 138 Y CA -1.935 56.133 58.100 -0.053 0.000 1.175 138 Y CB 0.337 38.751 38.460 -0.076 0.000 1.152 138 Y HN 0.070 nan 8.280 nan 0.000 0.511 139 D N 3.946 124.104 120.400 -0.403 0.000 2.487 139 D HA -0.069 4.571 4.640 0.000 0.000 0.243 139 D C 0.741 176.722 176.300 -0.530 0.000 1.154 139 D CA 0.697 54.480 54.000 -0.363 0.000 0.876 139 D CB 1.387 42.029 40.800 -0.263 0.000 1.161 139 D HN 0.784 nan 8.370 nan 0.000 0.478 140 T N 3.517 117.922 114.554 -0.247 0.000 3.035 140 T HA -0.103 4.247 4.350 0.000 0.000 0.268 140 T C 1.643 176.310 174.700 -0.056 0.000 1.109 140 T CA 0.770 62.796 62.100 -0.123 0.000 1.119 140 T CB 0.101 68.949 68.868 -0.033 0.000 0.900 140 T HN 0.483 nan 8.240 nan 0.000 0.503 141 Q N 0.045 119.798 119.800 -0.079 0.000 2.436 141 Q HA 0.061 4.401 4.340 0.000 0.000 0.209 141 Q C 1.342 177.333 176.000 -0.015 0.000 0.965 141 Q CA 0.546 56.337 55.803 -0.020 0.000 0.910 141 Q CB -0.024 28.709 28.738 -0.010 0.000 0.980 141 Q HN 0.342 nan 8.270 nan 0.000 0.491 142 L N -0.868 120.291 121.223 -0.108 0.000 2.492 142 L HA -0.057 4.283 4.340 0.000 0.000 0.223 142 L C 1.834 178.800 176.870 0.160 0.000 1.132 142 L CA 0.778 55.588 54.840 -0.050 0.000 0.850 142 L CB -0.029 41.856 42.059 -0.290 0.000 0.966 142 L HN 0.017 nan 8.230 nan 0.000 0.454 143 V N -0.717 119.331 119.914 0.223 0.000 2.358 143 V HA -0.270 3.850 4.120 0.000 0.000 0.246 143 V C 2.465 178.737 176.094 0.296 0.000 1.047 143 V CA 1.711 64.243 62.300 0.386 0.000 1.035 143 V CB -0.390 31.718 31.823 0.475 0.000 0.658 143 V HN 0.503 nan 8.190 nan 0.000 0.452 144 E N -0.466 119.722 120.200 -0.019 0.000 2.051 144 E HA -0.285 4.065 4.350 0.000 0.000 0.192 144 E C 2.370 178.875 176.600 -0.159 0.000 0.991 144 E CA 1.264 57.341 56.400 -0.538 0.000 0.799 144 E CB -0.175 29.050 29.700 -0.791 0.000 0.748 144 E HN 0.646 nan 8.360 nan 0.000 0.449 145 H N -0.401 118.596 119.070 -0.122 0.000 2.421 145 H HA -0.157 4.399 4.556 0.000 0.000 0.298 145 H C 1.766 177.052 175.328 -0.071 0.000 1.087 145 H CA 1.495 57.482 56.048 -0.101 0.000 1.330 145 H CB -0.375 29.312 29.762 -0.125 0.000 1.388 145 H HN 0.282 nan 8.280 nan 0.000 0.526 146 F N -0.352 119.599 119.950 0.002 0.000 2.146 146 F HA -0.140 4.387 4.527 0.000 0.000 0.298 146 F C 1.918 177.560 175.800 -0.264 0.000 1.096 146 F CA 1.214 59.124 58.000 -0.150 0.000 1.275 146 F CB -0.582 38.318 39.000 -0.167 0.000 1.008 146 F HN 0.031 nan 8.300 nan 0.000 0.480 147 F N -0.012 119.993 119.950 0.092 0.000 2.456 147 F HA -0.092 4.435 4.527 0.000 0.000 0.298 147 F C 2.436 178.136 175.800 -0.168 0.000 1.104 147 F CA 0.881 58.820 58.000 -0.103 0.000 1.435 147 F CB -0.406 38.536 39.000 -0.097 0.000 1.078 147 F HN 0.058 nan 8.300 nan 0.000 0.546 148 Q N 0.189 119.991 119.800 0.003 0.000 2.049 148 Q HA -0.111 4.229 4.340 0.000 0.000 0.198 148 Q C 2.196 178.155 176.000 -0.068 0.000 0.971 148 Q CA 2.060 57.824 55.803 -0.065 0.000 0.833 148 Q CB -0.419 28.244 28.738 -0.125 0.000 0.896 148 Q HN 0.135 nan 8.270 nan 0.000 0.434 149 S N 0.161 115.827 115.700 -0.056 0.000 2.355 149 S HA -0.076 4.394 4.470 0.000 0.000 0.222 149 S C 1.760 176.258 174.600 -0.171 0.000 1.031 149 S CA 1.021 59.166 58.200 -0.091 0.000 0.993 149 S CB -0.452 62.681 63.200 -0.113 0.000 0.859 149 S HN 0.498 nan 8.310 nan 0.000 0.453 150 L N 1.397 122.444 121.223 -0.293 0.000 2.079 150 L HA -0.081 4.259 4.340 0.000 0.000 0.210 150 L C 2.046 178.845 176.870 -0.117 0.000 1.081 150 L CA 1.211 55.882 54.840 -0.281 0.000 0.752 150 L CB -0.196 41.595 42.059 -0.447 0.000 0.896 150 L HN 0.125 nan 8.230 nan 0.000 0.433 151 V N 0.028 119.896 119.914 -0.077 0.000 2.548 151 V HA -0.190 3.930 4.120 0.000 0.000 0.249 151 V C 2.185 178.256 176.094 -0.038 0.000 1.055 151 V CA 1.512 63.794 62.300 -0.031 0.000 1.065 151 V CB -0.640 31.165 31.823 -0.030 0.000 0.681 151 V HN 0.514 nan 8.190 nan 0.000 0.462 152 N N 0.633 119.300 118.700 -0.054 0.000 2.106 152 N HA -0.132 4.608 4.740 0.000 0.000 0.188 152 N C 2.079 177.567 175.510 -0.036 0.000 1.029 152 N CA 2.168 55.192 53.050 -0.043 0.000 0.848 152 N CB -0.681 37.779 38.487 -0.044 0.000 1.007 152 N HN 0.661 nan 8.380 nan 0.000 0.423 153 T N -2.722 111.804 114.554 -0.047 0.000 2.942 153 T HA 0.028 4.378 4.350 0.000 0.000 0.265 153 T C 2.020 176.700 174.700 -0.033 0.000 1.062 153 T CA 1.185 63.261 62.100 -0.041 0.000 1.139 153 T CB -0.385 68.451 68.868 -0.054 0.000 0.883 153 T HN 0.053 nan 8.240 nan 0.000 0.468 154 S N 0.855 116.535 115.700 -0.033 0.000 2.423 154 S HA 0.228 4.698 4.470 0.000 0.000 0.231 154 S C 1.745 176.338 174.600 -0.012 0.000 1.014 154 S CA 1.091 59.280 58.200 -0.019 0.000 0.965 154 S CB -1.209 61.989 63.200 -0.003 0.000 0.785 154 S HN 1.254 nan 8.310 nan 0.000 0.495 155 G N 1.199 109.993 108.800 -0.011 0.000 2.225 155 G HA2 -0.270 3.690 3.960 0.000 0.000 0.264 155 G HA3 -0.270 3.690 3.960 0.000 0.000 0.264 155 G C -0.214 174.683 174.900 -0.004 0.000 1.060 155 G CA 0.596 45.691 45.100 -0.007 0.000 0.833 155 G HN 0.588 nan 8.290 nan 0.000 0.498 156 M N 0.772 120.376 119.600 0.007 0.000 2.404 156 M HA 0.561 5.041 4.480 0.000 0.000 0.338 156 M C -0.136 176.178 176.300 0.024 0.000 1.150 156 M CA -0.401 54.910 55.300 0.018 0.000 1.016 156 M CB 1.460 34.094 32.600 0.056 0.000 1.672 156 M HN 0.055 nan 8.290 nan 0.000 0.448 157 T N 5.332 119.896 114.554 0.017 0.000 2.744 157 T HA 0.575 4.925 4.350 0.000 0.000 0.291 157 T C -1.175 173.522 174.700 -0.005 0.000 0.957 157 T CA -0.439 61.674 62.100 0.022 0.000 1.002 157 T CB 0.544 69.428 68.868 0.027 0.000 0.919 157 T HN 0.533 nan 8.240 nan 0.000 0.468 158 L N 4.936 126.113 121.223 -0.077 0.000 2.482 158 L HA 0.416 4.756 4.340 0.000 0.000 0.269 158 L C -1.256 175.498 176.870 -0.195 0.000 0.967 158 L CA -0.437 54.362 54.840 -0.067 0.000 0.851 158 L CB 1.138 43.196 42.059 -0.002 0.000 1.242 158 L HN 0.612 nan 8.230 nan 0.000 0.404 159 H N 6.427 125.526 119.070 0.049 0.000 2.504 159 H HA 0.520 5.076 4.556 0.000 0.000 0.322 159 H C -0.803 174.478 175.328 -0.079 0.000 1.055 159 H CA -0.303 55.760 56.048 0.024 0.000 1.231 159 H CB 2.012 31.795 29.762 0.036 0.000 1.417 159 H HN 0.544 nan 8.280 nan 0.000 0.472 160 I N 4.332 124.903 120.570 0.002 0.000 2.382 160 I HA 0.281 4.451 4.170 0.000 0.000 0.285 160 I C 0.046 176.099 176.117 -0.107 0.000 1.007 160 I CA -0.326 60.898 61.300 -0.127 0.000 1.142 160 I CB 1.010 38.840 38.000 -0.285 0.000 1.289 160 I HN 0.279 nan 8.210 nan 0.000 0.453 161 R N 5.187 125.661 120.500 -0.043 0.000 2.437 161 R HA 0.371 4.711 4.340 0.000 0.000 0.310 161 R C -0.656 175.633 176.300 -0.018 0.000 0.955 161 R CA -0.749 55.346 56.100 -0.009 0.000 0.851 161 R CB 2.259 32.611 30.300 0.086 0.000 1.161 161 R HN 0.537 nan 8.270 nan 0.000 0.446 162 Q N 3.899 123.666 119.800 -0.055 0.000 2.322 162 Q HA 0.164 4.504 4.340 0.000 0.000 0.256 162 Q C 0.178 176.171 176.000 -0.012 0.000 0.960 162 Q CA -0.139 55.641 55.803 -0.037 0.000 0.934 162 Q CB 0.879 29.581 28.738 -0.061 0.000 1.200 162 Q HN 0.685 nan 8.270 nan 0.000 0.435 163 L N 2.456 123.679 121.223 0.000 0.000 2.463 163 L HA 0.472 4.812 4.340 0.000 0.000 0.219 163 L C 0.443 177.312 176.870 -0.002 0.000 1.088 163 L CA 0.120 54.957 54.840 -0.005 0.000 0.849 163 L CB 0.331 42.381 42.059 -0.015 0.000 1.012 163 L HN 0.624 nan 8.230 nan 0.000 0.468 164 A N -0.554 122.271 122.820 0.007 0.000 2.586 164 A HA 0.736 5.056 4.320 0.000 0.000 0.291 164 A C -0.769 176.834 177.584 0.032 0.000 1.062 164 A CA 0.078 52.125 52.037 0.017 0.000 0.666 164 A CB 1.197 20.207 19.000 0.017 0.000 1.281 164 A HN 0.072 nan 8.150 nan 0.000 0.421 165 G N -0.449 108.377 108.800 0.043 0.000 2.282 165 G HA2 0.460 4.420 3.960 0.000 0.000 0.274 165 G HA3 0.460 4.420 3.960 0.000 0.000 0.274 165 G C -0.622 174.312 174.900 0.056 0.000 1.718 165 G CA 0.397 45.535 45.100 0.065 0.000 0.927 165 G HN 0.790 nan 8.290 nan 0.000 0.733 166 E N -0.023 120.217 120.200 0.068 0.000 2.713 166 E HA 0.108 4.458 4.350 0.000 0.000 0.201 166 E C 0.882 177.499 176.600 0.028 0.000 0.935 166 E CA -0.467 55.959 56.400 0.043 0.000 1.273 166 E CB 0.338 30.063 29.700 0.041 0.000 1.221 166 E HN 0.399 nan 8.360 nan 0.000 0.547 167 N N 0.958 119.666 118.700 0.013 0.000 2.497 167 N HA 0.012 4.752 4.740 0.000 0.000 0.268 167 N C 0.356 175.875 175.510 0.016 0.000 1.171 167 N CA 0.155 53.168 53.050 -0.061 0.000 0.948 167 N CB 1.346 39.631 38.487 -0.338 0.000 1.069 167 N HN -0.010 nan 8.380 nan 0.000 0.460 168 S N 2.266 117.984 115.700 0.030 0.000 2.383 168 S HA -0.151 4.319 4.470 0.000 0.000 0.227 168 S C 1.461 176.150 174.600 0.147 0.000 1.026 168 S CA 0.746 58.991 58.200 0.074 0.000 0.981 168 S CB -0.363 62.860 63.200 0.039 0.000 0.818 168 S HN 0.708 nan 8.310 nan 0.000 0.472 169 H N 0.942 120.047 119.070 0.059 0.000 2.352 169 H HA -0.075 4.481 4.556 0.000 0.000 0.299 169 H C 1.913 177.435 175.328 0.324 0.000 1.097 169 H CA 2.124 58.295 56.048 0.204 0.000 1.311 169 H CB -0.315 29.547 29.762 0.168 0.000 1.377 169 H HN 0.597 nan 8.280 nan 0.000 0.504 170 H N -0.996 118.170 119.070 0.160 0.000 2.357 170 H HA -0.067 4.489 4.556 0.000 0.000 0.301 170 H C 2.411 177.781 175.328 0.071 0.000 1.082 170 H CA 0.919 57.021 56.048 0.089 0.000 1.342 170 H CB 0.214 30.040 29.762 0.105 0.000 1.389 170 H HN 0.313 nan 8.280 nan 0.000 0.511 171 I N 0.658 121.363 120.570 0.225 0.000 2.142 171 I HA -0.273 3.897 4.170 0.000 0.000 0.240 171 I C 2.139 178.354 176.117 0.163 0.000 1.078 171 I CA 1.314 62.706 61.300 0.153 0.000 1.343 171 I CB -0.158 37.913 38.000 0.118 0.000 1.046 171 I HN 0.220 nan 8.210 nan 0.000 0.405 172 I N 0.371 121.074 120.570 0.221 0.000 2.252 172 I HA -0.282 3.888 4.170 0.000 0.000 0.245 172 I C 2.557 178.884 176.117 0.350 0.000 1.102 172 I CA 1.419 62.921 61.300 0.336 0.000 1.385 172 I CB -0.387 37.895 38.000 0.469 0.000 1.064 172 I HN 0.252 nan 8.210 nan 0.000 0.414 173 E N 1.156 121.460 120.200 0.173 0.000 2.106 173 E HA -0.198 4.152 4.350 0.000 0.000 0.192 173 E C 2.273 178.913 176.600 0.067 0.000 0.984 173 E CA 1.109 57.527 56.400 0.029 0.000 0.806 173 E CB 0.008 29.618 29.700 -0.149 0.000 0.750 173 E HN 0.488 nan 8.360 nan 0.000 0.458 174 A N -0.002 122.867 122.820 0.082 0.000 1.969 174 A HA -0.116 4.204 4.320 0.000 0.000 0.218 174 A C 2.299 179.932 177.584 0.082 0.000 1.169 174 A CA 1.687 53.761 52.037 0.060 0.000 0.635 174 A CB -0.646 18.393 19.000 0.065 0.000 0.810 174 A HN 0.272 nan 8.150 nan 0.000 0.445 175 T N -0.809 113.804 114.554 0.098 0.000 2.821 175 T HA -0.067 4.283 4.350 0.000 0.000 0.267 175 T C 1.460 176.178 174.700 0.030 0.000 1.046 175 T CA 1.426 63.537 62.100 0.018 0.000 1.139 175 T CB -0.382 68.469 68.868 -0.029 0.000 0.871 175 T HN 0.437 nan 8.240 nan 0.000 0.454 176 F N 1.304 121.330 119.950 0.126 0.000 2.259 176 F HA 0.120 4.647 4.527 0.000 0.000 0.298 176 F C 2.361 178.220 175.800 0.098 0.000 1.088 176 F CA 0.785 58.896 58.000 0.185 0.000 1.358 176 F CB -0.121 38.906 39.000 0.046 0.000 1.040 176 F HN 0.008 nan 8.300 nan 0.000 0.505 177 K N -0.130 120.323 120.400 0.090 0.000 2.097 177 K HA -0.090 4.230 4.320 0.000 0.000 0.205 177 K C 2.185 178.802 176.600 0.029 0.000 1.050 177 K CA 1.206 57.411 56.287 -0.137 0.000 0.938 177 K CB -0.333 31.978 32.500 -0.314 0.000 0.718 177 K HN 0.209 nan 8.250 nan 0.000 0.442 178 A N 0.359 123.260 122.820 0.135 0.000 2.072 178 A HA -0.067 4.253 4.320 0.000 0.000 0.216 178 A C 1.806 179.512 177.584 0.203 0.000 1.156 178 A CA 0.497 52.671 52.037 0.227 0.000 0.701 178 A CB -0.376 18.779 19.000 0.258 0.000 0.816 178 A HN 0.307 nan 8.150 nan 0.000 0.458 179 F N 1.161 121.135 119.950 0.040 0.000 2.128 179 F HA 0.056 4.583 4.527 0.000 0.000 0.295 179 F C 2.409 178.290 175.800 0.136 0.000 1.100 179 F CA 0.991 59.022 58.000 0.052 0.000 1.260 179 F CB -0.576 38.451 39.000 0.046 0.000 1.009 179 F HN 0.217 nan 8.300 nan 0.000 0.476 180 A N 0.480 123.353 122.820 0.088 0.000 1.969 180 A HA -0.135 4.185 4.320 0.000 0.000 0.218 180 A C 2.325 179.916 177.584 0.013 0.000 1.169 180 A CA 1.575 53.666 52.037 0.089 0.000 0.635 180 A CB -0.600 18.545 19.000 0.242 0.000 0.810 180 A HN 0.466 nan 8.150 nan 0.000 0.445 181 R N -0.939 119.504 120.500 -0.094 0.000 2.161 181 R HA 0.161 4.501 4.340 0.000 0.000 0.213 181 R C 2.343 178.537 176.300 -0.177 0.000 1.055 181 R CA 0.804 56.747 56.100 -0.262 0.000 0.996 181 R CB -0.234 29.668 30.300 -0.665 0.000 0.901 181 R HN 0.477 nan 8.270 nan 0.000 0.456 182 A N 1.129 123.913 122.820 -0.061 0.000 1.929 182 A HA -0.065 4.255 4.320 0.000 0.000 0.216 182 A C 2.042 179.612 177.584 -0.023 0.000 1.176 182 A CA 0.779 52.832 52.037 0.028 0.000 0.628 182 A CB -0.333 18.721 19.000 0.091 0.000 0.816 182 A HN 0.210 nan 8.150 nan 0.000 0.444 183 L N -0.867 120.282 121.223 -0.123 0.000 2.056 183 L HA -0.150 4.190 4.340 0.000 0.000 0.207 183 L C 2.801 179.749 176.870 0.130 0.000 1.078 183 L CA 1.567 56.350 54.840 -0.094 0.000 0.749 183 L CB -0.368 41.496 42.059 -0.324 0.000 0.901 183 L HN 0.518 nan 8.230 nan 0.000 0.433 184 R N -0.148 120.440 120.500 0.146 0.000 2.094 184 R HA -0.290 4.050 4.340 0.000 0.000 0.239 184 R C 2.255 178.558 176.300 0.006 0.000 1.137 184 R CA 2.294 58.396 56.100 0.003 0.000 0.943 184 R CB -0.399 29.768 30.300 -0.221 0.000 0.850 184 R HN 0.432 nan 8.270 nan 0.000 0.433 185 Q N -0.528 119.274 119.800 0.003 0.000 2.112 185 Q HA -0.184 4.156 4.340 0.000 0.000 0.206 185 Q C 1.877 177.916 176.000 0.064 0.000 0.987 185 Q CA 2.024 57.849 55.803 0.037 0.000 0.858 185 Q CB -0.123 28.655 28.738 0.067 0.000 0.905 185 Q HN 0.540 nan 8.270 nan 0.000 0.420 186 A N -0.251 122.609 122.820 0.068 0.000 2.016 186 A HA -0.109 4.211 4.320 0.000 0.000 0.217 186 A C 2.075 179.690 177.584 0.051 0.000 1.162 186 A CA 1.580 53.655 52.037 0.064 0.000 0.662 186 A CB -0.504 18.519 19.000 0.038 0.000 0.812 186 A HN 0.610 nan 8.150 nan 0.000 0.450 187 T N -2.351 112.244 114.554 0.068 0.000 3.035 187 T HA 0.110 4.460 4.350 0.000 0.000 0.259 187 T C 0.768 175.504 174.700 0.059 0.000 1.078 187 T CA 0.262 62.407 62.100 0.075 0.000 1.132 187 T CB -0.198 68.760 68.868 0.150 0.000 0.900 187 T HN 0.498 nan 8.240 nan 0.000 0.480 188 E N 2.266 122.493 120.200 0.046 0.000 2.425 188 E HA 0.230 4.580 4.350 0.000 0.000 0.258 188 E C 0.076 176.695 176.600 0.032 0.000 1.151 188 E CA 0.040 56.455 56.400 0.026 0.000 0.958 188 E CB 0.547 30.253 29.700 0.010 0.000 0.968 188 E HN 0.540 nan 8.360 nan 0.000 0.451 189 T N -0.849 113.719 114.554 0.024 0.000 2.922 189 T HA 0.230 4.580 4.350 0.000 0.000 0.285 189 T C -0.371 174.346 174.700 0.029 0.000 1.005 189 T CA -1.051 61.065 62.100 0.026 0.000 1.061 189 T CB 1.388 70.268 68.868 0.020 0.000 1.007 189 T HN 0.278 nan 8.240 nan 0.000 0.502 190 D N 1.791 122.211 120.400 0.033 0.000 2.344 190 D HA 0.359 4.999 4.640 0.000 0.000 0.239 190 D C -2.471 173.845 176.300 0.027 0.000 1.064 190 D CA -2.447 51.574 54.000 0.035 0.000 0.829 190 D CB 1.241 42.070 40.800 0.048 0.000 1.129 190 D HN 0.226 nan 8.370 nan 0.000 0.506 191 P HA 0.223 nan 4.420 nan 0.000 0.262 191 P C 0.010 177.321 177.300 0.018 0.000 1.455 191 P CA 0.119 63.229 63.100 0.017 0.000 1.217 191 P CB -0.331 31.377 31.700 0.014 0.000 1.625 192 R N 0.000 120.512 120.500 0.019 0.000 2.786 192 R HA 0.000 4.340 4.340 0.000 0.000 0.208 192 R CA 0.000 56.113 56.100 0.021 0.000 0.921 192 R CB 0.000 30.315 30.300 0.025 0.000 0.687 192 R HN 0.000 nan 8.270 nan 0.000 0.535