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 2xbo_1_2 DATA FIRST_RESID 31 DATA SEQUENCE GTTYCYSKPD GRPPSTVSDP VTRLGPTLSR HYTFKVGEWP HSQSHGHAWI DATA SEQUENCE CPLPSDKLKK MGSFHEVVKA HHLVKNGWDV VVQVNASFAH SGALCVAAVP DATA SEQUENCE EYEHTHEKAL KWSELEEPAY TYQQLSVFPH QLLNLRTNSS VHLVMPYIGP DATA SEQUENCE GPTTNLTLHN PWTIVILILS ELTGPGQTVP VTMSVAPIDA MVNGPLPNPE 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 31 G HA2 0.000 nan 3.960 nan 0.000 0.244 31 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 31 G C 0.000 174.878 174.900 -0.037 0.000 0.946 31 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 32 T N 1.782 116.260 114.554 -0.126 0.000 2.743 32 T HA 0.605 4.955 4.350 0.000 0.000 0.292 32 T C -0.027 174.338 174.700 -0.558 0.000 0.972 32 T CA -0.170 61.684 62.100 -0.410 0.000 0.967 32 T CB 1.319 69.964 68.868 -0.371 0.000 0.926 32 T HN 0.461 nan 8.240 nan 0.000 0.459 33 T N 3.787 117.953 114.554 -0.646 0.000 2.779 33 T HA 0.404 4.754 4.350 0.000 0.000 0.280 33 T C -0.717 173.589 174.700 -0.656 0.000 0.987 33 T CA -0.486 61.300 62.100 -0.523 0.000 0.966 33 T CB 0.280 68.946 68.868 -0.336 0.000 0.933 33 T HN 0.373 nan 8.240 nan 0.000 0.442 34 Y N 1.001 121.199 120.300 -0.170 0.000 2.316 34 Y HA 0.270 4.820 4.550 0.000 0.000 0.331 34 Y C 0.841 176.636 175.900 -0.175 0.000 1.083 34 Y CA -1.069 56.938 58.100 -0.155 0.000 1.206 34 Y CB 0.461 38.871 38.460 -0.083 0.000 1.195 34 Y HN 0.596 nan 8.280 nan 0.000 0.497 35 C N 5.799 125.054 119.300 -0.074 0.000 2.345 35 C HA 0.082 4.543 4.460 0.000 0.000 0.349 35 C C 0.331 175.331 174.990 0.018 0.000 1.130 35 C CA -0.451 58.422 59.018 -0.243 0.000 1.574 35 C CB -2.604 24.805 27.740 -0.552 0.000 2.108 35 C HN 1.022 nan 8.230 nan 0.000 0.516 36 Y N 1.286 121.698 120.300 0.187 0.000 3.666 36 Y HA -0.319 4.231 4.550 0.000 0.000 0.412 36 Y C 1.042 177.018 175.900 0.126 0.000 1.125 36 Y CA 1.796 60.002 58.100 0.177 0.000 2.428 36 Y CB -1.988 36.604 38.460 0.219 0.000 0.885 36 Y HN 0.793 nan 8.280 nan 0.000 0.504 37 S N -2.251 113.590 115.700 0.235 0.000 2.678 37 S HA 0.391 4.861 4.470 0.000 0.000 0.290 37 S C -0.944 173.661 174.600 0.009 0.000 1.047 37 S CA -1.483 56.776 58.200 0.098 0.000 0.851 37 S CB 1.857 65.116 63.200 0.098 0.000 1.058 37 S HN 0.270 nan 8.310 nan 0.000 0.451 38 K N 1.784 122.076 120.400 -0.181 0.000 2.494 38 K HA 0.156 4.476 4.320 0.000 0.000 0.273 38 K C -2.207 174.364 176.600 -0.050 0.000 0.970 38 K CA -0.696 55.440 56.287 -0.253 0.000 0.963 38 K CB -0.003 32.301 32.500 -0.327 0.000 0.913 38 K HN 0.470 nan 8.250 nan 0.000 0.502 39 P HA 0.031 nan 4.420 nan 0.000 0.276 39 P C -1.320 175.999 177.300 0.032 0.000 1.235 39 P CA -0.326 62.800 63.100 0.045 0.000 0.772 39 P CB 0.488 32.219 31.700 0.051 0.000 0.871 40 D N 0.551 120.986 120.400 0.058 0.000 2.198 40 D HA 0.366 5.006 4.640 0.000 0.000 0.245 40 D C 1.136 177.463 176.300 0.045 0.000 1.079 40 D CA -0.917 53.111 54.000 0.046 0.000 0.854 40 D CB 0.643 41.478 40.800 0.057 0.000 1.148 40 D HN 0.339 nan 8.370 nan 0.000 0.456 41 G N 1.952 110.767 108.800 0.026 0.000 3.383 41 G HA2 -0.013 3.947 3.960 0.000 0.000 0.251 41 G HA3 -0.013 3.947 3.960 0.000 0.000 0.251 41 G C 0.531 175.439 174.900 0.013 0.000 1.203 41 G CA -0.605 44.505 45.100 0.018 0.000 0.852 41 G HN 0.390 nan 8.290 nan 0.000 0.531 42 R N 1.140 121.653 120.500 0.021 0.000 2.643 42 R HA 0.283 4.623 4.340 0.000 0.000 0.270 42 R C -2.201 174.098 176.300 -0.001 0.000 1.061 42 R CA -1.004 55.104 56.100 0.013 0.000 1.107 42 R CB 0.604 30.918 30.300 0.024 0.000 0.999 42 R HN 0.044 nan 8.270 nan 0.000 0.460 43 P HA 0.234 nan 4.420 nan 0.000 0.297 43 P C -2.521 174.762 177.300 -0.029 0.000 1.319 43 P CA -1.755 61.329 63.100 -0.026 0.000 0.810 43 P CB 0.970 32.660 31.700 -0.018 0.000 0.947 44 P HA -0.094 nan 4.420 nan 0.000 0.252 44 P C 0.977 178.260 177.300 -0.029 0.000 1.126 44 P CA 0.865 63.931 63.100 -0.057 0.000 0.777 44 P CB -0.308 31.338 31.700 -0.091 0.000 0.711 45 S N 1.114 116.807 115.700 -0.012 0.000 2.488 45 S HA -0.132 4.338 4.470 0.000 0.000 0.246 45 S C 1.263 175.859 174.600 -0.007 0.000 0.992 45 S CA 1.652 59.850 58.200 -0.003 0.000 0.963 45 S CB -0.680 62.525 63.200 0.009 0.000 0.754 45 S HN 0.693 nan 8.310 nan 0.000 0.519 46 T N -0.708 113.837 114.554 -0.016 0.000 3.308 46 T HA 0.500 4.850 4.350 0.000 0.000 0.270 46 T C -0.287 174.403 174.700 -0.017 0.000 0.992 46 T CA -0.523 61.568 62.100 -0.015 0.000 0.931 46 T CB -0.223 68.636 68.868 -0.015 0.000 1.142 46 T HN 0.198 nan 8.240 nan 0.000 0.525 47 V N -1.336 118.569 119.914 -0.016 0.000 2.624 47 V HA 0.580 4.700 4.120 0.000 0.000 0.294 47 V C 0.703 176.794 176.094 -0.004 0.000 1.077 47 V CA -0.425 61.870 62.300 -0.010 0.000 0.905 47 V CB 0.820 32.633 31.823 -0.016 0.000 1.025 47 V HN 0.236 nan 8.190 nan 0.000 0.440 48 S N 1.312 117.012 115.700 0.001 0.000 2.489 48 S HA -0.046 4.424 4.470 0.000 0.000 0.228 48 S C 0.711 175.314 174.600 0.006 0.000 0.995 48 S CA 0.821 59.023 58.200 0.003 0.000 0.934 48 S CB -0.340 62.863 63.200 0.005 0.000 0.771 48 S HN 1.060 nan 8.310 nan 0.000 0.522 49 D N 4.406 124.811 120.400 0.009 0.000 2.488 49 D HA 0.115 4.755 4.640 0.000 0.000 0.238 49 D C -2.216 174.091 176.300 0.013 0.000 1.138 49 D CA -1.558 52.452 54.000 0.016 0.000 0.873 49 D CB 0.341 41.157 40.800 0.026 0.000 1.183 49 D HN 0.119 nan 8.370 nan 0.000 0.458 50 P HA -0.013 nan 4.420 nan 0.000 0.262 50 P C -0.732 176.575 177.300 0.013 0.000 1.182 50 P CA -0.105 63.005 63.100 0.016 0.000 0.761 50 P CB 0.446 32.161 31.700 0.024 0.000 0.795 51 V N 2.815 122.728 119.914 -0.002 0.000 2.334 51 V HA 0.247 4.367 4.120 0.000 0.000 0.281 51 V C 0.506 176.583 176.094 -0.029 0.000 1.016 51 V CA -0.539 61.748 62.300 -0.022 0.000 0.832 51 V CB 0.935 32.741 31.823 -0.029 0.000 0.999 51 V HN 0.469 nan 8.190 nan 0.000 0.439 52 T N 5.042 119.563 114.554 -0.055 0.000 2.729 52 T HA 0.361 4.711 4.350 0.000 0.000 0.296 52 T C 0.140 174.799 174.700 -0.069 0.000 0.928 52 T CA -0.368 61.696 62.100 -0.060 0.000 1.045 52 T CB 0.875 69.681 68.868 -0.104 0.000 0.902 52 T HN 0.531 nan 8.240 nan 0.000 0.500 53 R N 2.962 123.443 120.500 -0.033 0.000 2.457 53 R HA 0.398 4.738 4.340 0.000 0.000 0.284 53 R C -0.767 175.533 176.300 -0.001 0.000 1.024 53 R CA -0.826 55.262 56.100 -0.020 0.000 1.025 53 R CB 0.651 30.947 30.300 -0.007 0.000 1.063 53 R HN 0.641 nan 8.270 nan 0.000 0.493 54 L N 3.295 124.529 121.223 0.019 0.000 2.262 54 L HA 0.334 4.674 4.340 0.000 0.000 0.288 54 L C 0.992 177.901 176.870 0.066 0.000 1.035 54 L CA -0.738 54.136 54.840 0.058 0.000 0.820 54 L CB 1.526 43.653 42.059 0.113 0.000 1.204 54 L HN 0.695 nan 8.230 nan 0.000 0.424 55 G N 3.703 112.539 108.800 0.060 0.000 2.491 55 G HA2 0.161 4.121 3.960 0.000 0.000 0.238 55 G HA3 0.161 4.121 3.960 0.000 0.000 0.238 55 G C -1.805 173.139 174.900 0.073 0.000 1.277 55 G CA -0.834 44.298 45.100 0.054 0.000 0.851 55 G HN 0.463 nan 8.290 nan 0.000 0.573 56 P HA -0.187 nan 4.420 nan 0.000 0.216 56 P C 2.177 179.524 177.300 0.078 0.000 1.157 56 P CA 2.367 65.504 63.100 0.062 0.000 0.880 56 P CB -0.078 31.643 31.700 0.036 0.000 0.791 57 T N -3.048 111.544 114.554 0.064 0.000 2.969 57 T HA -0.129 4.221 4.350 0.000 0.000 0.271 57 T C 1.545 176.301 174.700 0.093 0.000 1.127 57 T CA 1.033 63.173 62.100 0.065 0.000 1.102 57 T CB -0.817 68.080 68.868 0.048 0.000 0.855 57 T HN 0.075 nan 8.240 nan 0.000 0.536 58 L N 0.843 122.141 121.223 0.125 0.000 2.471 58 L HA 0.180 4.520 4.340 0.000 0.000 0.186 58 L C 1.646 178.680 176.870 0.273 0.000 1.191 58 L CA 0.330 55.274 54.840 0.173 0.000 0.835 58 L CB -0.401 41.749 42.059 0.153 0.000 1.092 58 L HN 0.214 nan 8.230 nan 0.000 0.495 59 S N 1.476 117.354 115.700 0.296 0.000 3.829 59 S HA 0.168 4.638 4.470 0.000 0.000 0.250 59 S C 0.584 175.316 174.600 0.220 0.000 1.263 59 S CA -0.491 57.917 58.200 0.348 0.000 0.955 59 S CB -0.215 63.119 63.200 0.224 0.000 1.611 59 S HN 0.191 nan 8.310 nan 0.000 0.483 60 R N 1.710 122.347 120.500 0.228 0.000 0.642 60 R HA 0.315 4.655 4.340 0.000 0.000 0.048 60 R C 0.309 176.542 176.300 -0.112 0.000 0.504 60 R CA 0.169 56.277 56.100 0.013 0.000 2.167 60 R CB -0.207 30.044 30.300 -0.082 0.000 0.523 60 R HN 0.918 nan 8.270 nan 0.000 0.801 61 H N -1.904 116.767 119.070 -0.665 0.000 2.717 61 H HA 0.501 5.057 4.556 0.000 0.000 0.366 61 H C -1.635 173.098 175.328 -0.991 0.000 1.132 61 H CA -1.040 54.679 56.048 -0.547 0.000 1.180 61 H CB 1.115 30.733 29.762 -0.240 0.000 1.678 61 H HN 0.309 nan 8.280 nan 0.000 0.537 62 Y N 0.874 121.141 120.300 -0.055 0.000 2.477 62 Y HA 0.565 5.114 4.550 0.000 0.000 0.347 62 Y C -0.654 175.078 175.900 -0.280 0.000 0.981 62 Y CA -1.014 56.921 58.100 -0.275 0.000 1.033 62 Y CB 2.899 41.231 38.460 -0.213 0.000 1.245 62 Y HN 0.796 nan 8.280 nan 0.000 0.455 63 T N 4.342 118.641 114.554 -0.426 0.000 3.050 63 T HA 0.652 5.002 4.350 0.000 0.000 0.310 63 T C -1.329 173.171 174.700 -0.334 0.000 0.978 63 T CA -0.654 61.304 62.100 -0.236 0.000 1.013 63 T CB 0.154 68.958 68.868 -0.107 0.000 1.000 63 T HN 0.331 nan 8.240 nan 0.000 0.447 64 F N 0.316 120.314 119.950 0.081 0.000 2.640 64 F HA 0.713 5.240 4.527 0.000 0.000 0.324 64 F C 0.011 175.853 175.800 0.070 0.000 1.077 64 F CA -2.118 55.915 58.000 0.055 0.000 0.965 64 F CB 1.265 40.277 39.000 0.021 0.000 1.351 64 F HN 0.313 nan 8.300 nan 0.000 0.487 65 K N 0.540 121.101 120.400 0.267 0.000 2.211 65 K HA 0.589 4.909 4.320 0.000 0.000 0.275 65 K C -0.198 176.499 176.600 0.162 0.000 1.024 65 K CA -0.443 55.934 56.287 0.151 0.000 0.887 65 K CB 1.594 34.145 32.500 0.084 0.000 1.084 65 K HN 0.528 nan 8.250 nan 0.000 0.463 66 V N 3.229 123.203 119.914 0.100 0.000 2.221 66 V HA 0.087 4.207 4.120 0.000 0.000 0.242 66 V C 1.179 177.278 176.094 0.007 0.000 1.041 66 V CA 1.569 63.923 62.300 0.090 0.000 0.995 66 V CB -0.635 31.085 31.823 -0.172 0.000 0.635 66 V HN 1.027 nan 8.190 nan 0.000 0.448 67 G N -1.050 107.626 108.800 -0.207 0.000 2.495 67 G HA2 0.451 4.411 3.960 0.000 0.000 0.294 67 G HA3 0.451 4.411 3.960 0.000 0.000 0.294 67 G C -1.699 173.128 174.900 -0.122 0.000 1.397 67 G CA -0.663 44.371 45.100 -0.109 0.000 0.790 67 G HN 0.140 nan 8.290 nan 0.000 0.486 68 E N 0.923 121.166 120.200 0.071 0.000 2.042 68 E HA 0.115 4.465 4.350 0.000 0.000 0.260 68 E C -0.660 176.097 176.600 0.261 0.000 0.975 68 E CA -0.804 55.659 56.400 0.104 0.000 0.799 68 E CB 1.469 31.232 29.700 0.106 0.000 1.131 68 E HN 0.480 nan 8.360 nan 0.000 0.423 69 W N 7.435 128.721 121.300 -0.023 0.000 2.520 69 W HA 0.014 4.674 4.660 0.000 0.000 0.337 69 W C -2.616 173.970 176.519 0.112 0.000 1.406 69 W CA -1.572 55.856 57.345 0.137 0.000 1.318 69 W CB 0.125 29.578 29.460 -0.011 0.000 1.338 69 W HN 0.283 nan 8.180 nan 0.000 0.570 70 P HA 0.137 nan 4.420 nan 0.000 0.287 70 P C 0.557 178.033 177.300 0.293 0.000 1.290 70 P CA -0.335 62.950 63.100 0.308 0.000 0.889 70 P CB 1.638 33.477 31.700 0.233 0.000 1.190 71 H N 0.099 119.227 119.070 0.095 0.000 2.489 71 H HA -0.082 4.474 4.556 0.000 0.000 0.293 71 H C 1.785 177.170 175.328 0.096 0.000 1.066 71 H CA 2.361 58.451 56.048 0.071 0.000 1.305 71 H CB 0.068 29.842 29.762 0.020 0.000 1.386 71 H HN 0.488 nan 8.280 nan 0.000 0.551 72 S N 0.162 115.981 115.700 0.199 0.000 2.388 72 S HA -0.095 4.375 4.470 0.000 0.000 0.223 72 S C 1.314 175.959 174.600 0.075 0.000 1.034 72 S CA -0.028 58.243 58.200 0.118 0.000 0.963 72 S CB -0.155 63.091 63.200 0.077 0.000 0.827 72 S HN 0.106 nan 8.310 nan 0.000 0.481 73 Q N 3.879 123.701 119.800 0.036 0.000 2.457 73 Q HA 0.132 4.472 4.340 0.000 0.000 0.285 73 Q C 0.252 176.245 176.000 -0.012 0.000 1.275 73 Q CA -0.004 55.737 55.803 -0.103 0.000 0.992 73 Q CB -0.566 28.001 28.738 -0.286 0.000 1.334 73 Q HN 0.665 nan 8.270 nan 0.000 0.460 74 S N 3.045 118.749 115.700 0.007 0.000 2.580 74 S HA 0.039 4.509 4.470 0.000 0.000 0.261 74 S C 0.452 175.065 174.600 0.023 0.000 1.366 74 S CA -0.543 57.693 58.200 0.060 0.000 0.996 74 S CB 0.220 63.428 63.200 0.014 0.000 0.902 74 S HN 0.729 nan 8.310 nan 0.000 0.566 75 H N -0.338 118.695 119.070 -0.061 0.000 2.830 75 H HA 0.268 4.824 4.556 0.000 0.000 0.382 75 H C 1.625 176.855 175.328 -0.165 0.000 1.423 75 H CA 0.225 56.175 56.048 -0.162 0.000 1.464 75 H CB -0.972 28.626 29.762 -0.273 0.000 1.495 75 H HN 1.434 nan 8.280 nan 0.000 0.617 76 G N -1.191 107.468 108.800 -0.235 0.000 2.184 76 G HA2 -0.297 3.663 3.960 0.000 0.000 0.264 76 G HA3 -0.297 3.663 3.960 0.000 0.000 0.264 76 G C 0.420 175.276 174.900 -0.074 0.000 0.975 76 G CA 0.653 45.689 45.100 -0.105 0.000 0.642 76 G HN 1.039 nan 8.290 nan 0.000 0.536 77 H N 0.684 119.616 119.070 -0.231 0.000 2.534 77 H HA 0.705 5.261 4.556 0.000 0.000 0.364 77 H C 0.352 175.430 175.328 -0.416 0.000 1.328 77 H CA 0.907 56.749 56.048 -0.344 0.000 1.415 77 H CB 1.568 31.067 29.762 -0.438 0.000 1.573 77 H HN 1.157 nan 8.280 nan 0.000 0.601 78 A N 1.675 124.008 122.820 -0.812 0.000 2.550 78 A HA 0.232 4.552 4.320 0.000 0.000 0.295 78 A C -2.004 175.156 177.584 -0.707 0.000 1.001 78 A CA -0.764 50.934 52.037 -0.566 0.000 0.660 78 A CB 0.639 19.467 19.000 -0.286 0.000 1.308 78 A HN 0.579 nan 8.150 nan 0.000 0.426 79 W N 1.313 122.499 121.300 -0.189 0.000 2.417 79 W HA 0.574 5.234 4.660 0.000 0.000 0.315 79 W C -1.183 175.145 176.519 -0.318 0.000 1.045 79 W CA -0.544 56.685 57.345 -0.192 0.000 1.221 79 W CB 1.648 31.019 29.460 -0.149 0.000 1.309 79 W HN 0.448 nan 8.180 nan 0.000 0.453 80 I N 3.049 123.517 120.570 -0.171 0.000 2.359 80 I HA 0.223 4.393 4.170 0.000 0.000 0.294 80 I C -0.129 175.688 176.117 -0.499 0.000 0.987 80 I CA -0.294 60.805 61.300 -0.335 0.000 1.225 80 I CB 1.215 39.058 38.000 -0.262 0.000 1.366 80 I HN 0.218 nan 8.210 nan 0.000 0.466 81 C N 7.666 126.523 119.300 -0.739 0.000 3.002 81 C HA 0.381 4.841 4.460 0.000 0.000 0.248 81 C C -2.611 171.936 174.990 -0.739 0.000 1.153 81 C CA -1.323 56.840 59.018 -1.424 0.000 1.502 81 C CB 0.228 27.004 27.740 -1.607 0.000 1.805 81 C HN 0.453 nan 8.230 nan 0.000 0.450 82 P HA 0.319 nan 4.420 nan 0.000 0.287 82 P C -0.594 176.697 177.300 -0.016 0.000 1.307 82 P CA 0.191 63.217 63.100 -0.122 0.000 0.777 82 P CB 0.664 32.361 31.700 -0.005 0.000 0.883 83 L N 7.082 128.234 121.223 -0.119 0.000 2.331 83 L HA 0.306 4.646 4.340 0.000 0.000 0.278 83 L C -1.186 175.749 176.870 0.108 0.000 1.106 83 L CA -1.238 53.489 54.840 -0.189 0.000 0.824 83 L CB 1.081 42.619 42.059 -0.869 0.000 1.142 83 L HN 0.273 nan 8.230 nan 0.000 0.443 84 P HA 0.043 nan 4.420 nan 0.000 0.260 84 P C 0.671 178.053 177.300 0.137 0.000 1.203 84 P CA -0.007 63.151 63.100 0.097 0.000 0.866 84 P CB 0.738 32.599 31.700 0.268 0.000 1.163 85 S N 0.565 116.351 115.700 0.145 0.000 2.519 85 S HA -0.176 4.294 4.470 0.000 0.000 0.282 85 S C 1.154 175.753 174.600 -0.002 0.000 1.322 85 S CA 1.564 59.813 58.200 0.080 0.000 1.024 85 S CB -0.592 62.667 63.200 0.098 0.000 0.777 85 S HN 0.493 nan 8.310 nan 0.000 0.483 86 D N 0.021 120.387 120.400 -0.058 0.000 3.732 86 D HA -0.170 4.470 4.640 0.000 0.000 0.208 86 D C 0.524 176.671 176.300 -0.256 0.000 1.153 86 D CA 2.011 55.923 54.000 -0.146 0.000 2.311 86 D CB -1.368 39.327 40.800 -0.176 0.000 1.212 86 D HN 0.601 nan 8.370 nan 0.000 0.459 87 K N 0.842 121.007 120.400 -0.391 0.000 2.458 87 K HA 0.218 4.538 4.320 0.000 0.000 0.194 87 K C 2.015 178.513 176.600 -0.171 0.000 1.024 87 K CA -0.068 55.966 56.287 -0.421 0.000 1.108 87 K CB 0.335 32.287 32.500 -0.913 0.000 0.846 87 K HN 0.441 nan 8.250 nan 0.000 0.518 88 L N 1.322 122.472 121.223 -0.120 0.000 2.141 88 L HA -0.164 4.176 4.340 0.000 0.000 0.209 88 L C 1.786 178.451 176.870 -0.341 0.000 1.094 88 L CA 1.327 56.116 54.840 -0.085 0.000 0.763 88 L CB -0.030 42.034 42.059 0.007 0.000 0.908 88 L HN 0.145 nan 8.230 nan 0.000 0.437 89 K N -0.236 119.947 120.400 -0.363 0.000 2.211 89 K HA -0.190 4.130 4.320 0.000 0.000 0.204 89 K C 1.597 177.920 176.600 -0.461 0.000 1.047 89 K CA 1.126 57.087 56.287 -0.543 0.000 0.935 89 K CB -0.157 32.218 32.500 -0.209 0.000 0.728 89 K HN 0.312 nan 8.250 nan 0.000 0.452 90 K N 0.402 120.674 120.400 -0.214 0.000 2.444 90 K HA 0.176 4.496 4.320 0.000 0.000 0.193 90 K C 1.311 177.916 176.600 0.009 0.000 1.024 90 K CA 0.177 56.439 56.287 -0.042 0.000 1.077 90 K CB 0.252 32.789 32.500 0.062 0.000 0.833 90 K HN 0.166 nan 8.250 nan 0.000 0.517 91 M N 0.476 120.029 119.600 -0.078 0.000 2.628 91 M HA 0.054 4.534 4.480 0.000 0.000 0.232 91 M C 0.879 177.327 176.300 0.247 0.000 1.128 91 M CA 0.259 55.411 55.300 -0.246 0.000 1.040 91 M CB -0.436 31.941 32.600 -0.373 0.000 1.608 91 M HN 0.167 nan 8.290 nan 0.000 0.507 92 G N 1.482 110.471 108.800 0.314 0.000 2.228 92 G HA2 -0.255 3.705 3.960 0.000 0.000 0.291 92 G HA3 -0.255 3.705 3.960 0.000 0.000 0.291 92 G C 0.757 175.830 174.900 0.288 0.000 0.727 92 G CA 1.266 46.579 45.100 0.355 0.000 0.835 92 G HN 0.561 nan 8.290 nan 0.000 0.470 93 S N -1.952 113.940 115.700 0.321 0.000 5.984 93 S HA -0.016 4.454 4.470 0.000 0.000 0.117 93 S C 1.429 176.198 174.600 0.282 0.000 1.161 93 S CA 0.965 59.315 58.200 0.250 0.000 1.393 93 S CB -1.046 62.317 63.200 0.271 0.000 1.908 93 S HN 0.714 nan 8.310 nan 0.000 0.533 94 F N 3.620 123.730 119.950 0.267 0.000 2.102 94 F HA 0.013 4.540 4.527 0.000 0.000 0.298 94 F C 2.096 178.002 175.800 0.176 0.000 1.105 94 F CA 2.577 60.704 58.000 0.211 0.000 1.239 94 F CB -0.735 38.413 39.000 0.245 0.000 0.991 94 F HN 0.675 nan 8.300 nan 0.000 0.474 95 H N 0.348 119.474 119.070 0.093 0.000 2.267 95 H HA -0.239 4.317 4.556 0.000 0.000 0.291 95 H C 2.010 177.290 175.328 -0.081 0.000 1.094 95 H CA 1.894 57.919 56.048 -0.038 0.000 1.227 95 H CB -0.262 29.529 29.762 0.048 0.000 1.351 95 H HN 0.311 nan 8.280 nan 0.000 0.483 96 E N 0.236 120.300 120.200 -0.227 0.000 2.114 96 E HA -0.147 4.203 4.350 0.000 0.000 0.199 96 E C 2.568 179.083 176.600 -0.142 0.000 1.008 96 E CA 1.353 57.569 56.400 -0.307 0.000 0.810 96 E CB -0.384 29.224 29.700 -0.153 0.000 0.739 96 E HN 0.470 nan 8.360 nan 0.000 0.456 97 V N 0.912 120.785 119.914 -0.067 0.000 2.591 97 V HA -0.126 3.994 4.120 0.000 0.000 0.249 97 V C 2.481 178.623 176.094 0.081 0.000 1.053 97 V CA 0.951 63.281 62.300 0.050 0.000 1.068 97 V CB -0.383 31.466 31.823 0.044 0.000 0.689 97 V HN 0.034 nan 8.190 nan 0.000 0.462 98 V N -0.085 119.742 119.914 -0.146 0.000 3.141 98 V HA -0.150 3.970 4.120 0.000 0.000 0.265 98 V C 2.344 178.441 176.094 0.005 0.000 1.126 98 V CA 1.488 63.713 62.300 -0.125 0.000 1.141 98 V CB -0.691 30.920 31.823 -0.353 0.000 0.743 98 V HN 0.516 nan 8.190 nan 0.000 0.492 99 K N 1.150 121.542 120.400 -0.014 0.000 1.984 99 K HA -0.021 4.299 4.320 0.000 0.000 0.209 99 K C 1.497 178.092 176.600 -0.008 0.000 1.046 99 K CA 1.490 57.775 56.287 -0.004 0.000 0.934 99 K CB -0.199 32.243 32.500 -0.097 0.000 0.717 99 K HN 0.442 nan 8.250 nan 0.000 0.438 100 A N 2.031 124.816 122.820 -0.058 0.000 3.197 100 A HA 0.127 4.447 4.320 0.000 0.000 0.263 100 A C -0.962 176.417 177.584 -0.341 0.000 1.524 100 A CA -0.121 51.815 52.037 -0.168 0.000 1.176 100 A CB -0.291 18.578 19.000 -0.218 0.000 1.096 100 A HN 0.354 nan 8.150 nan 0.000 0.655 101 H N -1.697 117.374 119.070 0.002 0.000 3.123 101 H HA 0.127 4.683 4.556 0.000 0.000 0.346 101 H C 0.342 175.725 175.328 0.091 0.000 1.138 101 H CA -0.515 55.549 56.048 0.027 0.000 1.273 101 H CB 0.876 30.633 29.762 -0.008 0.000 1.926 101 H HN 0.629 nan 8.280 nan 0.000 0.524 102 H N 2.181 121.323 119.070 0.119 0.000 2.293 102 H HA 0.051 4.607 4.556 0.000 0.000 0.300 102 H C -0.007 175.352 175.328 0.051 0.000 1.082 102 H CA 1.103 57.189 56.048 0.064 0.000 1.308 102 H CB 0.709 30.496 29.762 0.042 0.000 1.375 102 H HN 0.270 nan 8.280 nan 0.000 0.495 103 L N -0.049 121.168 121.223 -0.009 0.000 2.283 103 L HA 0.528 4.868 4.340 0.000 0.000 0.259 103 L C -1.102 175.719 176.870 -0.081 0.000 1.027 103 L CA -1.067 53.702 54.840 -0.118 0.000 0.828 103 L CB 2.543 44.476 42.059 -0.211 0.000 1.380 103 L HN -0.122 nan 8.230 nan 0.000 0.425 104 V N -0.707 119.155 119.914 -0.088 0.000 3.120 104 V HA 0.594 4.714 4.120 0.000 0.000 0.303 104 V C -1.103 174.898 176.094 -0.155 0.000 1.238 104 V CA -0.850 61.397 62.300 -0.088 0.000 1.008 104 V CB 1.923 33.738 31.823 -0.014 0.000 1.064 104 V HN 0.757 nan 8.190 nan 0.000 0.434 105 K N 3.010 123.290 120.400 -0.200 0.000 2.507 105 K HA 0.733 5.053 4.320 0.000 0.000 0.251 105 K C -1.495 175.059 176.600 -0.077 0.000 0.943 105 K CA -0.405 55.659 56.287 -0.372 0.000 0.794 105 K CB 1.612 33.793 32.500 -0.532 0.000 1.188 105 K HN 1.105 nan 8.250 nan 0.000 0.428 106 N N 1.902 120.643 118.700 0.067 0.000 3.043 106 N HA 0.252 4.992 4.740 0.000 0.000 0.243 106 N C -0.782 174.620 175.510 -0.181 0.000 1.347 106 N CA -0.820 52.183 53.050 -0.078 0.000 0.896 106 N CB 1.088 39.457 38.487 -0.197 0.000 1.501 106 N HN 0.566 nan 8.380 nan 0.000 0.504 107 G N -0.774 107.887 108.800 -0.231 0.000 2.641 107 G HA2 0.673 4.633 3.960 0.000 0.000 0.239 107 G HA3 0.673 4.633 3.960 0.000 0.000 0.239 107 G C -1.516 173.060 174.900 -0.539 0.000 1.402 107 G CA -0.834 44.128 45.100 -0.230 0.000 1.046 107 G HN 0.509 nan 8.290 nan 0.000 0.565 108 W N -0.452 120.838 121.300 -0.016 0.000 3.216 108 W HA 0.310 4.970 4.660 0.000 0.000 0.335 108 W C -1.161 175.328 176.519 -0.051 0.000 1.077 108 W CA -0.788 56.535 57.345 -0.036 0.000 1.252 108 W CB 1.699 31.114 29.460 -0.075 0.000 1.312 108 W HN 0.426 nan 8.180 nan 0.000 0.446 109 D N 3.352 123.900 120.400 0.248 0.000 2.249 109 D HA 0.413 5.053 4.640 0.000 0.000 0.246 109 D C -0.875 175.542 176.300 0.196 0.000 1.114 109 D CA -0.021 54.091 54.000 0.186 0.000 0.854 109 D CB 1.678 42.579 40.800 0.169 0.000 1.132 109 D HN 0.276 nan 8.370 nan 0.000 0.461 110 V N 1.092 121.093 119.914 0.144 0.000 2.686 110 V HA 0.642 4.762 4.120 0.000 0.000 0.306 110 V C -0.842 175.306 176.094 0.091 0.000 1.065 110 V CA -0.838 61.513 62.300 0.085 0.000 0.894 110 V CB 1.785 33.595 31.823 -0.021 0.000 1.004 110 V HN 0.287 nan 8.190 nan 0.000 0.424 111 V N 4.697 124.639 119.914 0.047 0.000 2.462 111 V HA 0.369 4.489 4.120 0.000 0.000 0.288 111 V C -0.114 175.974 176.094 -0.009 0.000 1.020 111 V CA -0.462 61.843 62.300 0.008 0.000 0.857 111 V CB 1.795 33.564 31.823 -0.091 0.000 1.013 111 V HN 0.837 nan 8.190 nan 0.000 0.431 112 V N 5.087 124.985 119.914 -0.027 0.000 2.455 112 V HA 0.317 4.437 4.120 0.000 0.000 0.273 112 V C 0.212 176.283 176.094 -0.038 0.000 1.045 112 V CA -0.057 62.216 62.300 -0.046 0.000 0.976 112 V CB 1.154 32.929 31.823 -0.081 0.000 0.993 112 V HN 0.890 nan 8.190 nan 0.000 0.475 113 Q N 3.449 123.228 119.800 -0.035 0.000 2.464 113 Q HA 0.398 4.738 4.340 0.000 0.000 0.256 113 Q C -0.801 175.178 176.000 -0.036 0.000 1.020 113 Q CA -0.322 55.463 55.803 -0.031 0.000 0.716 113 Q CB 2.222 30.945 28.738 -0.025 0.000 1.230 113 Q HN 0.651 nan 8.270 nan 0.000 0.494 114 V N 3.101 122.998 119.914 -0.028 0.000 2.775 114 V HA 0.213 4.333 4.120 0.000 0.000 0.299 114 V C -0.412 175.654 176.094 -0.048 0.000 1.062 114 V CA -0.015 62.272 62.300 -0.022 0.000 1.063 114 V CB 1.430 33.282 31.823 0.048 0.000 0.994 114 V HN 0.688 nan 8.190 nan 0.000 0.483 115 N N 4.198 122.851 118.700 -0.078 0.000 2.443 115 N HA 0.767 5.507 4.740 0.000 0.000 0.269 115 N C -0.893 174.495 175.510 -0.204 0.000 0.985 115 N CA 0.276 53.265 53.050 -0.102 0.000 0.921 115 N CB 1.652 40.096 38.487 -0.072 0.000 1.195 115 N HN 1.002 nan 8.380 nan 0.000 0.492 116 A N 1.724 124.396 122.820 -0.246 0.000 2.608 116 A HA 0.607 4.927 4.320 0.000 0.000 0.292 116 A C -0.341 177.074 177.584 -0.282 0.000 1.066 116 A CA -0.620 51.105 52.037 -0.520 0.000 0.676 116 A CB 0.461 19.025 19.000 -0.727 0.000 1.277 116 A HN 0.708 nan 8.150 nan 0.000 0.413 117 S N -0.204 115.370 115.700 -0.209 0.000 2.652 117 S HA 0.557 5.027 4.470 0.000 0.000 0.267 117 S C 0.649 175.394 174.600 0.241 0.000 1.201 117 S CA 0.317 58.603 58.200 0.143 0.000 0.996 117 S CB -0.038 63.228 63.200 0.111 0.000 1.054 117 S HN 1.555 nan 8.310 nan 0.000 0.561 118 F N -1.846 118.159 119.950 0.092 0.000 2.773 118 F HA 0.625 5.152 4.527 0.000 0.000 0.304 118 F C 1.469 177.294 175.800 0.041 0.000 1.129 118 F CA -0.403 57.628 58.000 0.052 0.000 1.378 118 F CB -0.419 38.592 39.000 0.018 0.000 1.095 118 F HN 0.537 nan 8.300 nan 0.000 0.565 119 A N -0.922 121.797 122.820 -0.168 0.000 2.348 119 A HA 0.251 4.571 4.320 0.000 0.000 0.224 119 A C -0.051 177.404 177.584 -0.214 0.000 1.227 119 A CA -0.198 51.696 52.037 -0.239 0.000 0.885 119 A CB -0.715 18.048 19.000 -0.395 0.000 0.933 119 A HN 0.454 nan 8.150 nan 0.000 0.506 120 H N -0.510 118.479 119.070 -0.135 0.000 2.488 120 H HA 0.674 5.230 4.556 0.000 0.000 0.347 120 H C 0.359 175.602 175.328 -0.140 0.000 1.174 120 H CA 0.229 56.173 56.048 -0.173 0.000 1.307 120 H CB 1.208 30.824 29.762 -0.243 0.000 1.517 120 H HN 0.212 nan 8.280 nan 0.000 0.554 121 S N -0.475 115.193 115.700 -0.052 0.000 2.855 121 S HA 0.766 5.236 4.470 0.000 0.000 0.308 121 S C 0.059 174.623 174.600 -0.060 0.000 1.077 121 S CA -0.401 57.778 58.200 -0.035 0.000 0.896 121 S CB 1.664 64.846 63.200 -0.029 0.000 1.339 121 S HN 1.142 nan 8.310 nan 0.000 0.602 122 G N -0.349 108.471 108.800 0.033 0.000 2.730 122 G HA2 0.461 4.421 3.960 0.000 0.000 0.686 122 G HA3 0.461 4.421 3.960 0.000 0.000 0.686 122 G C -0.636 174.447 174.900 0.305 0.000 1.343 122 G CA -0.342 44.865 45.100 0.178 0.000 0.826 122 G HN 1.521 nan 8.290 nan 0.000 0.582 123 A N -0.220 122.874 122.820 0.457 0.000 2.609 123 A HA 0.976 5.296 4.320 0.000 0.000 0.291 123 A C -0.506 177.170 177.584 0.153 0.000 1.096 123 A CA -0.192 52.043 52.037 0.330 0.000 0.684 123 A CB 1.322 20.413 19.000 0.152 0.000 1.282 123 A HN 1.682 nan 8.150 nan 0.000 0.412 124 L N -0.790 120.462 121.223 0.049 0.000 2.194 124 L HA 0.851 5.191 4.340 0.000 0.000 0.248 124 L C -0.664 176.201 176.870 -0.009 0.000 1.071 124 L CA -0.875 53.907 54.840 -0.096 0.000 0.901 124 L CB 2.241 44.200 42.059 -0.167 0.000 1.497 124 L HN 0.989 nan 8.230 nan 0.000 0.442 125 C N 1.283 120.577 119.300 -0.010 0.000 2.642 125 C HA 0.736 5.196 4.460 0.000 0.000 0.344 125 C C -0.944 174.058 174.990 0.020 0.000 1.110 125 C CA -0.562 58.480 59.018 0.040 0.000 1.298 125 C CB 0.698 28.484 27.740 0.077 0.000 1.827 125 C HN 0.623 nan 8.230 nan 0.000 0.467 126 V N 4.460 124.380 119.914 0.011 0.000 2.555 126 V HA 1.016 5.136 4.120 0.000 0.000 0.302 126 V C -0.057 176.034 176.094 -0.005 0.000 1.038 126 V CA 0.501 62.785 62.300 -0.026 0.000 0.887 126 V CB 1.159 32.942 31.823 -0.066 0.000 0.991 126 V HN 1.830 nan 8.190 nan 0.000 0.434 127 A N 4.239 127.043 122.820 -0.026 0.000 2.532 127 A HA 1.042 5.362 4.320 0.000 0.000 0.290 127 A C -0.195 177.343 177.584 -0.077 0.000 1.143 127 A CA -0.521 51.520 52.037 0.005 0.000 0.728 127 A CB 1.824 20.890 19.000 0.111 0.000 1.317 127 A HN 2.336 nan 8.150 nan 0.000 0.414 128 A N 0.218 123.002 122.820 -0.059 0.000 2.303 128 A HA 0.664 4.984 4.320 0.000 0.000 0.320 128 A C -0.906 176.757 177.584 0.131 0.000 1.192 128 A CA -0.420 51.604 52.037 -0.022 0.000 0.821 128 A CB 0.695 19.519 19.000 -0.294 0.000 1.188 128 A HN 1.212 nan 8.150 nan 0.000 0.492 129 V N 4.277 124.263 119.914 0.121 0.000 2.604 129 V HA 0.433 4.553 4.120 0.000 0.000 0.305 129 V C -2.603 173.404 176.094 -0.146 0.000 1.043 129 V CA -1.800 60.366 62.300 -0.222 0.000 0.888 129 V CB 2.265 33.787 31.823 -0.502 0.000 0.995 129 V HN 0.777 nan 8.190 nan 0.000 0.429 130 P HA 0.296 nan 4.420 nan 0.000 0.286 130 P C -0.197 176.974 177.300 -0.216 0.000 1.321 130 P CA 0.013 62.875 63.100 -0.397 0.000 0.790 130 P CB 0.396 31.994 31.700 -0.169 0.000 0.897 131 E N 0.680 120.746 120.200 -0.223 0.000 2.389 131 E HA -0.277 4.073 4.350 0.000 0.000 0.243 131 E C -0.239 176.318 176.600 -0.071 0.000 1.154 131 E CA 0.642 56.974 56.400 -0.114 0.000 0.723 131 E CB -2.132 27.535 29.700 -0.054 0.000 1.261 131 E HN 0.578 nan 8.360 nan 0.000 0.390 132 Y N 1.617 121.819 120.300 -0.164 0.000 2.683 132 Y HA 0.083 4.633 4.550 0.000 0.000 0.340 132 Y C 0.946 176.800 175.900 -0.077 0.000 1.245 132 Y CA 1.145 59.167 58.100 -0.130 0.000 1.485 132 Y CB 0.592 38.959 38.460 -0.155 0.000 1.328 132 Y HN 0.254 nan 8.280 nan 0.000 0.603 133 E N 2.649 122.164 120.200 -1.141 0.000 2.388 133 E HA 0.387 4.737 4.350 0.000 0.000 0.280 133 E C -1.232 174.914 176.600 -0.758 0.000 1.019 133 E CA -0.711 55.281 56.400 -0.681 0.000 0.806 133 E CB 2.034 31.568 29.700 -0.278 0.000 1.246 133 E HN 0.796 nan 8.360 nan 0.000 0.443 134 H N 0.639 119.412 119.070 -0.494 0.000 1.805 134 H HA -0.095 4.461 4.556 0.000 0.000 0.115 134 H C 0.486 175.611 175.328 -0.338 0.000 1.283 134 H CA 2.372 58.190 56.048 -0.384 0.000 0.452 134 H CB -0.648 28.901 29.762 -0.355 0.000 0.323 134 H HN 0.757 nan 8.280 nan 0.000 0.206 135 T N 2.446 116.862 114.554 -0.229 0.000 7.938 135 T HA -0.366 3.984 4.350 0.000 0.000 0.376 135 T C 0.153 174.738 174.700 -0.192 0.000 1.283 135 T CA 1.581 63.589 62.100 -0.153 0.000 2.438 135 T CB -1.857 67.032 68.868 0.035 0.000 2.944 135 T HN 0.868 nan 8.240 nan 0.000 1.304 136 H N 0.042 118.955 119.070 -0.262 0.000 2.527 136 H HA -0.180 4.376 4.556 0.000 0.000 0.321 136 H C 0.971 176.241 175.328 -0.095 0.000 1.092 136 H CA 1.208 57.135 56.048 -0.201 0.000 1.118 136 H CB -1.977 27.671 29.762 -0.190 0.000 1.536 136 H HN 0.839 nan 8.280 nan 0.000 0.407 137 E N -0.351 119.838 120.200 -0.019 0.000 2.808 137 E HA -0.279 4.071 4.350 0.000 0.000 0.263 137 E C 0.090 176.706 176.600 0.027 0.000 1.151 137 E CA 1.000 57.402 56.400 0.004 0.000 0.750 137 E CB -0.385 29.319 29.700 0.005 0.000 1.357 137 E HN 0.572 nan 8.360 nan 0.000 0.439 138 K N 0.157 120.582 120.400 0.041 0.000 3.006 138 K HA 0.266 4.586 4.320 0.000 0.000 0.262 138 K C -0.039 176.595 176.600 0.057 0.000 1.289 138 K CA 0.183 56.500 56.287 0.051 0.000 1.245 138 K CB 0.264 32.803 32.500 0.065 0.000 1.614 138 K HN 0.216 nan 8.250 nan 0.000 0.322 139 A N 1.128 123.977 122.820 0.048 0.000 2.477 139 A HA 0.147 4.467 4.320 0.000 0.000 0.246 139 A C 1.006 178.631 177.584 0.068 0.000 1.078 139 A CA -0.089 51.981 52.037 0.055 0.000 0.770 139 A CB -0.167 18.860 19.000 0.045 0.000 1.011 139 A HN 0.789 nan 8.150 nan 0.000 0.494 140 L N -1.185 120.087 121.223 0.082 0.000 4.625 140 L HA -0.203 4.137 4.340 0.000 0.000 0.428 140 L C 0.442 177.383 176.870 0.118 0.000 1.129 140 L CA 1.226 56.126 54.840 0.099 0.000 0.978 140 L CB -1.794 40.315 42.059 0.084 0.000 2.043 140 L HN 0.782 nan 8.230 nan 0.000 0.847 141 K N 0.265 120.738 120.400 0.122 0.000 2.274 141 K HA 0.360 4.680 4.320 0.000 0.000 0.262 141 K C -0.201 176.540 176.600 0.235 0.000 0.961 141 K CA -0.768 55.592 56.287 0.122 0.000 0.833 141 K CB 0.988 33.533 32.500 0.075 0.000 1.102 141 K HN -0.009 nan 8.250 nan 0.000 0.436 142 W N 1.724 122.997 121.300 -0.046 0.000 2.089 142 W HA 0.097 4.757 4.660 0.000 0.000 0.355 142 W C 0.816 177.327 176.519 -0.014 0.000 1.305 142 W CA -0.074 57.243 57.345 -0.047 0.000 1.281 142 W CB 0.417 29.837 29.460 -0.067 0.000 1.183 142 W HN 0.759 nan 8.180 nan 0.000 0.604 143 S N -0.665 115.167 115.700 0.219 0.000 2.862 143 S HA 0.585 5.055 4.470 0.000 0.000 0.300 143 S C -1.257 173.363 174.600 0.032 0.000 1.240 143 S CA -1.192 57.082 58.200 0.124 0.000 1.025 143 S CB 2.282 65.531 63.200 0.081 0.000 1.340 143 S HN 0.398 nan 8.310 nan 0.000 0.544 144 E N -0.431 119.730 120.200 -0.065 0.000 2.331 144 E HA 0.801 5.151 4.350 0.000 0.000 0.275 144 E C -1.494 174.923 176.600 -0.304 0.000 0.895 144 E CA -0.613 55.611 56.400 -0.294 0.000 0.753 144 E CB 2.158 31.696 29.700 -0.270 0.000 1.216 144 E HN 0.547 nan 8.360 nan 0.000 0.434 145 L N 0.987 121.907 121.223 -0.505 0.000 2.503 145 L HA 0.576 4.916 4.340 0.000 0.000 0.248 145 L C -1.142 175.458 176.870 -0.450 0.000 1.126 145 L CA -0.972 53.687 54.840 -0.301 0.000 0.929 145 L CB 2.077 44.106 42.059 -0.050 0.000 1.544 145 L HN 0.386 nan 8.230 nan 0.000 0.404 146 E N 0.662 120.758 120.200 -0.172 0.000 2.255 146 E HA 0.267 4.617 4.350 0.000 0.000 0.256 146 E C -1.213 175.348 176.600 -0.064 0.000 0.887 146 E CA -0.437 55.885 56.400 -0.129 0.000 0.782 146 E CB 1.430 31.096 29.700 -0.057 0.000 1.214 146 E HN 0.213 nan 8.360 nan 0.000 0.417 147 E N 3.305 123.464 120.200 -0.068 0.000 2.409 147 E HA 0.055 4.405 4.350 0.000 0.000 0.257 147 E C -1.432 175.077 176.600 -0.152 0.000 1.150 147 E CA -1.456 54.869 56.400 -0.126 0.000 0.942 147 E CB 0.273 29.927 29.700 -0.078 0.000 0.979 147 E HN 0.410 nan 8.360 nan 0.000 0.447 148 P HA -0.095 nan 4.420 nan 0.000 0.226 148 P C 0.427 177.520 177.300 -0.346 0.000 1.153 148 P CA 1.663 64.591 63.100 -0.287 0.000 0.777 148 P CB 0.537 32.028 31.700 -0.349 0.000 0.794 149 A N -0.475 121.964 122.820 -0.634 0.000 1.567 149 A HA -0.314 4.006 4.320 0.000 0.000 0.210 149 A C 1.636 178.638 177.584 -0.970 0.000 0.582 149 A CA 0.838 52.108 52.037 -1.279 0.000 1.171 149 A CB -2.754 15.837 19.000 -0.682 0.000 1.436 149 A HN 0.252 nan 8.150 nan 0.000 0.715 150 Y N 1.542 121.581 120.300 -0.435 0.000 2.228 150 Y HA -0.058 4.492 4.550 0.000 0.000 0.285 150 Y C 2.155 177.903 175.900 -0.254 0.000 1.178 150 Y CA 2.755 60.689 58.100 -0.276 0.000 1.202 150 Y CB -1.682 36.676 38.460 -0.171 0.000 0.974 150 Y HN 0.409 nan 8.280 nan 0.000 0.527 151 T N 1.167 115.207 114.554 -0.857 0.000 2.698 151 T HA -0.176 4.174 4.350 0.000 0.000 0.260 151 T C 1.537 176.114 174.700 -0.204 0.000 1.044 151 T CA 1.857 63.635 62.100 -0.536 0.000 1.149 151 T CB -0.836 67.694 68.868 -0.563 0.000 0.864 151 T HN 0.714 nan 8.240 nan 0.000 0.419 152 Y N 2.084 122.307 120.300 -0.128 0.000 2.256 152 Y HA -0.067 4.483 4.550 0.000 0.000 0.288 152 Y C 2.232 178.115 175.900 -0.027 0.000 1.155 152 Y CA 0.526 58.593 58.100 -0.055 0.000 1.203 152 Y CB -1.354 37.085 38.460 -0.036 0.000 0.980 152 Y HN 0.235 nan 8.280 nan 0.000 0.530 153 Q N 0.483 120.343 119.800 0.100 0.000 2.061 153 Q HA -0.201 4.139 4.340 0.000 0.000 0.204 153 Q C 1.611 177.639 176.000 0.047 0.000 0.984 153 Q CA 2.003 57.883 55.803 0.127 0.000 0.846 153 Q CB -0.282 28.457 28.738 0.001 0.000 0.902 153 Q HN 0.714 nan 8.270 nan 0.000 0.421 154 Q N 0.127 119.921 119.800 -0.010 0.000 2.222 154 Q HA 0.060 4.400 4.340 0.000 0.000 0.206 154 Q C 1.415 177.355 176.000 -0.101 0.000 0.877 154 Q CA -0.327 55.446 55.803 -0.051 0.000 0.958 154 Q CB 0.362 29.082 28.738 -0.030 0.000 1.075 154 Q HN 0.165 nan 8.270 nan 0.000 0.483 155 L N 0.457 121.667 121.223 -0.023 0.000 2.012 155 L HA -0.176 4.164 4.340 0.000 0.000 0.210 155 L C 1.806 178.634 176.870 -0.071 0.000 1.073 155 L CA 1.950 56.821 54.840 0.052 0.000 0.748 155 L CB -0.572 41.552 42.059 0.108 0.000 0.891 155 L HN 0.090 nan 8.230 nan 0.000 0.431 156 S N -1.419 114.147 115.700 -0.224 0.000 2.512 156 S HA -0.170 4.300 4.470 0.000 0.000 0.253 156 S C 1.849 176.069 174.600 -0.633 0.000 0.984 156 S CA 1.048 58.838 58.200 -0.683 0.000 0.962 156 S CB -0.743 62.207 63.200 -0.416 0.000 0.747 156 S HN 0.367 nan 8.310 nan 0.000 0.525 157 V N 0.526 120.206 119.914 -0.391 0.000 3.510 157 V HA 0.182 4.302 4.120 0.000 0.000 0.270 157 V C 0.053 175.952 176.094 -0.325 0.000 1.201 157 V CA 0.731 62.824 62.300 -0.345 0.000 1.166 157 V CB -0.606 30.990 31.823 -0.379 0.000 0.825 157 V HN 0.358 nan 8.190 nan 0.000 0.484 158 F N -0.091 119.843 119.950 -0.027 0.000 2.572 158 F HA 0.492 5.019 4.527 0.000 0.000 0.342 158 F C -2.125 173.748 175.800 0.121 0.000 1.064 158 F CA -2.881 55.178 58.000 0.098 0.000 1.008 158 F CB 0.915 39.982 39.000 0.112 0.000 1.303 158 F HN -0.211 nan 8.300 nan 0.000 0.492 159 P HA 0.085 nan 4.420 nan 0.000 0.269 159 P C -1.383 176.025 177.300 0.181 0.000 1.263 159 P CA 0.556 63.711 63.100 0.092 0.000 0.813 159 P CB -0.053 31.478 31.700 -0.282 0.000 0.868 160 H N 1.909 120.969 119.070 -0.016 0.000 2.977 160 H HA 0.632 5.188 4.556 0.000 0.000 0.350 160 H C -1.359 173.948 175.328 -0.036 0.000 1.238 160 H CA -1.041 54.998 56.048 -0.015 0.000 1.124 160 H CB 1.391 31.176 29.762 0.039 0.000 1.866 160 H HN 0.234 nan 8.280 nan 0.000 0.550 161 Q N 0.476 120.131 119.800 -0.241 0.000 2.416 161 Q HA 0.465 4.805 4.340 0.000 0.000 0.281 161 Q C -1.274 174.674 176.000 -0.087 0.000 1.067 161 Q CA -0.969 54.682 55.803 -0.253 0.000 0.809 161 Q CB 3.206 31.839 28.738 -0.176 0.000 1.418 161 Q HN 0.529 nan 8.270 nan 0.000 0.411 162 L N 3.185 124.369 121.223 -0.064 0.000 2.289 162 L HA 0.456 4.796 4.340 0.000 0.000 0.285 162 L C -0.788 176.087 176.870 0.008 0.000 1.049 162 L CA -0.588 54.254 54.840 0.004 0.000 0.804 162 L CB 1.190 43.265 42.059 0.026 0.000 1.195 162 L HN 0.557 nan 8.230 nan 0.000 0.428 163 L N 4.873 126.115 121.223 0.033 0.000 2.301 163 L HA 0.346 4.686 4.340 0.000 0.000 0.278 163 L C -0.334 176.588 176.870 0.087 0.000 1.022 163 L CA -0.221 54.650 54.840 0.051 0.000 0.854 163 L CB 0.808 42.903 42.059 0.059 0.000 1.226 163 L HN 0.495 nan 8.230 nan 0.000 0.429 164 N N 4.561 123.303 118.700 0.068 0.000 2.546 164 N HA 0.189 4.929 4.740 0.000 0.000 0.238 164 N C 0.886 176.436 175.510 0.067 0.000 0.984 164 N CA -0.459 52.637 53.050 0.075 0.000 0.935 164 N CB 1.059 39.576 38.487 0.050 0.000 1.122 164 N HN 0.595 nan 8.380 nan 0.000 0.510 165 L N 2.358 123.628 121.223 0.079 0.000 2.574 165 L HA -0.193 4.147 4.340 0.000 0.000 0.230 165 L C 1.659 178.557 176.870 0.047 0.000 1.160 165 L CA 1.303 56.167 54.840 0.040 0.000 0.807 165 L CB -0.341 41.714 42.059 -0.007 0.000 0.931 165 L HN 0.613 nan 8.230 nan 0.000 0.450 166 R N -2.265 118.264 120.500 0.048 0.000 2.472 166 R HA 0.120 4.460 4.340 0.000 0.000 0.279 166 R C 0.844 177.165 176.300 0.033 0.000 0.953 166 R CA 0.414 56.544 56.100 0.050 0.000 1.088 166 R CB 0.240 30.567 30.300 0.045 0.000 1.197 166 R HN 0.025 nan 8.270 nan 0.000 0.536 167 T N -1.199 113.372 114.554 0.028 0.000 3.313 167 T HA 0.190 4.540 4.350 0.000 0.000 0.266 167 T C -0.289 174.416 174.700 0.008 0.000 0.987 167 T CA 0.158 62.267 62.100 0.015 0.000 1.086 167 T CB 0.130 69.008 68.868 0.016 0.000 1.159 167 T HN 0.405 nan 8.240 nan 0.000 0.450 168 N N 0.830 119.538 118.700 0.013 0.000 2.902 168 N HA 0.563 5.303 4.740 0.000 0.000 0.268 168 N C -0.349 175.166 175.510 0.008 0.000 1.450 168 N CA -0.560 52.493 53.050 0.004 0.000 0.819 168 N CB 1.126 39.613 38.487 0.000 0.000 1.540 168 N HN 0.104 nan 8.380 nan 0.000 0.545 169 S N -2.272 113.427 115.700 -0.002 0.000 2.993 169 S HA 0.433 4.903 4.470 0.000 0.000 0.257 169 S C -0.741 173.853 174.600 -0.010 0.000 0.997 169 S CA -0.367 57.830 58.200 -0.004 0.000 1.191 169 S CB -0.329 62.863 63.200 -0.014 0.000 1.143 169 S HN 0.391 nan 8.310 nan 0.000 0.655 170 S N 0.992 116.685 115.700 -0.011 0.000 2.575 170 S HA 0.654 5.124 4.470 0.000 0.000 0.278 170 S C -0.929 173.664 174.600 -0.012 0.000 1.139 170 S CA -0.549 57.641 58.200 -0.017 0.000 0.954 170 S CB 2.071 65.253 63.200 -0.029 0.000 1.054 170 S HN 0.222 nan 8.310 nan 0.000 0.483 171 V N 3.750 123.656 119.914 -0.013 0.000 2.459 171 V HA 0.474 4.594 4.120 0.000 0.000 0.295 171 V C -0.333 175.777 176.094 0.026 0.000 1.029 171 V CA -0.534 61.756 62.300 -0.016 0.000 0.874 171 V CB 1.475 33.275 31.823 -0.039 0.000 0.985 171 V HN 0.944 nan 8.190 nan 0.000 0.438 172 H N 5.799 124.798 119.070 -0.119 0.000 2.609 172 H HA 0.735 5.291 4.556 0.000 0.000 0.344 172 H C -1.688 173.529 175.328 -0.185 0.000 1.040 172 H CA -0.752 55.217 56.048 -0.133 0.000 1.216 172 H CB 1.494 31.181 29.762 -0.124 0.000 1.529 172 H HN 0.516 nan 8.280 nan 0.000 0.519 173 L N 4.407 125.511 121.223 -0.198 0.000 2.359 173 L HA 0.610 4.950 4.340 0.000 0.000 0.256 173 L C -1.074 175.600 176.870 -0.327 0.000 1.026 173 L CA -1.313 53.303 54.840 -0.374 0.000 0.828 173 L CB 2.514 44.407 42.059 -0.277 0.000 1.406 173 L HN 0.341 nan 8.230 nan 0.000 0.413 174 V N 2.092 121.797 119.914 -0.349 0.000 2.612 174 V HA 0.458 4.578 4.120 0.000 0.000 0.301 174 V C -0.277 175.720 176.094 -0.160 0.000 1.059 174 V CA -0.445 61.757 62.300 -0.164 0.000 0.886 174 V CB 1.876 33.664 31.823 -0.057 0.000 1.007 174 V HN 0.732 nan 8.190 nan 0.000 0.426 175 M N 5.402 124.861 119.600 -0.235 0.000 2.578 175 M HA 0.803 5.283 4.480 0.000 0.000 0.321 175 M C -2.976 173.266 176.300 -0.097 0.000 1.182 175 M CA -1.891 53.143 55.300 -0.443 0.000 0.965 175 M CB 2.617 34.346 32.600 -1.452 0.000 1.694 175 M HN 0.290 nan 8.290 nan 0.000 0.461 176 P HA 0.302 nan 4.420 nan 0.000 0.287 176 P C -1.615 175.927 177.300 0.404 0.000 1.292 176 P CA -0.534 62.710 63.100 0.240 0.000 0.879 176 P CB 1.086 32.920 31.700 0.224 0.000 1.214 177 Y N 1.384 121.824 120.300 0.234 0.000 2.578 177 Y HA 0.405 4.955 4.550 0.000 0.000 0.339 177 Y C 0.020 176.069 175.900 0.249 0.000 1.231 177 Y CA 0.542 58.777 58.100 0.224 0.000 1.461 177 Y CB 0.226 38.748 38.460 0.104 0.000 1.323 177 Y HN 0.323 nan 8.280 nan 0.000 0.590 178 I N 3.791 123.651 120.570 -1.184 0.000 2.882 178 I HA 0.685 4.855 4.170 0.000 0.000 0.298 178 I C -0.724 174.916 176.117 -0.794 0.000 1.462 178 I CA -0.151 60.703 61.300 -0.742 0.000 1.000 178 I CB 2.176 40.000 38.000 -0.294 0.000 1.340 178 I HN 0.898 nan 8.210 nan 0.000 0.462 179 G N 5.011 113.593 108.800 -0.363 0.000 2.347 179 G HA2 0.136 4.096 3.960 0.000 0.000 0.321 179 G HA3 0.136 4.096 3.960 0.000 0.000 0.321 179 G C -2.791 172.086 174.900 -0.040 0.000 1.412 179 G CA -0.166 44.855 45.100 -0.131 0.000 0.990 179 G HN 0.467 nan 8.290 nan 0.000 0.637 180 P HA 0.090 nan 4.420 nan 0.000 0.217 180 P C 1.220 178.525 177.300 0.008 0.000 1.150 180 P CA 1.744 64.827 63.100 -0.029 0.000 0.832 180 P CB 0.035 31.700 31.700 -0.058 0.000 0.787 181 G N 0.602 109.418 108.800 0.027 0.000 2.451 181 G HA2 0.351 4.311 3.960 0.000 0.000 0.303 181 G HA3 0.351 4.311 3.960 0.000 0.000 0.303 181 G C -2.233 172.770 174.900 0.173 0.000 1.166 181 G CA -1.256 43.878 45.100 0.057 0.000 0.884 181 G HN -0.047 nan 8.290 nan 0.000 0.514 182 P HA 0.143 nan 4.420 nan 0.000 0.258 182 P C 0.064 177.330 177.300 -0.056 0.000 1.319 182 P CA 0.784 63.961 63.100 0.128 0.000 0.785 182 P CB 0.347 32.068 31.700 0.036 0.000 1.252 183 T N -2.854 111.615 114.554 -0.141 0.000 3.066 183 T HA 0.312 4.662 4.350 0.000 0.000 0.358 183 T C -1.068 173.544 174.700 -0.146 0.000 1.838 183 T CA -0.369 61.380 62.100 -0.585 0.000 1.057 183 T CB 0.029 68.639 68.868 -0.429 0.000 1.814 183 T HN 0.002 nan 8.240 nan 0.000 0.515 184 T N 1.343 115.864 114.554 -0.055 0.000 2.626 184 T HA 0.685 5.035 4.350 0.000 0.000 0.279 184 T C -0.698 174.000 174.700 -0.002 0.000 0.983 184 T CA -0.903 61.214 62.100 0.028 0.000 1.059 184 T CB 1.333 70.292 68.868 0.151 0.000 1.396 184 T HN 0.680 nan 8.240 nan 0.000 0.519 185 N N 0.708 119.419 118.700 0.018 0.000 2.485 185 N HA 0.294 5.034 4.740 0.000 0.000 0.243 185 N C 0.739 176.334 175.510 0.140 0.000 0.987 185 N CA -0.883 52.181 53.050 0.022 0.000 0.940 185 N CB 0.063 38.551 38.487 0.001 0.000 1.122 185 N HN 0.667 nan 8.380 nan 0.000 0.509 186 L N 1.910 123.226 121.223 0.155 0.000 2.549 186 L HA -0.086 4.254 4.340 0.000 0.000 0.230 186 L C 1.322 178.295 176.870 0.172 0.000 1.162 186 L CA 0.847 55.809 54.840 0.202 0.000 0.834 186 L CB -0.231 41.963 42.059 0.224 0.000 0.947 186 L HN 0.535 nan 8.230 nan 0.000 0.452 187 T N -0.562 114.079 114.554 0.145 0.000 3.067 187 T HA 0.099 4.449 4.350 0.000 0.000 0.257 187 T C 1.740 176.513 174.700 0.121 0.000 1.105 187 T CA 0.619 62.794 62.100 0.124 0.000 1.104 187 T CB 0.279 69.219 68.868 0.120 0.000 0.925 187 T HN 0.231 nan 8.240 nan 0.000 0.498 188 L N -1.109 120.200 121.223 0.142 0.000 2.803 188 L HA 0.359 4.699 4.340 0.000 0.000 0.246 188 L C 0.511 177.509 176.870 0.212 0.000 1.100 188 L CA 0.030 54.956 54.840 0.144 0.000 0.919 188 L CB 0.524 42.656 42.059 0.122 0.000 1.285 188 L HN 0.284 nan 8.230 nan 0.000 0.522 189 H N 0.279 119.400 119.070 0.084 0.000 2.974 189 H HA 0.388 4.944 4.556 0.000 0.000 0.366 189 H C -1.540 173.861 175.328 0.122 0.000 1.155 189 H CA -0.518 55.580 56.048 0.084 0.000 1.186 189 H CB 2.284 32.088 29.762 0.070 0.000 1.799 189 H HN -0.105 nan 8.280 nan 0.000 0.541 190 N N 5.416 123.926 118.700 -0.316 0.000 2.448 190 N HA 0.226 4.966 4.740 0.000 0.000 0.279 190 N C -2.059 173.160 175.510 -0.483 0.000 1.025 190 N CA -1.718 51.229 53.050 -0.171 0.000 0.898 190 N CB 2.396 40.873 38.487 -0.018 0.000 1.303 190 N HN 0.421 nan 8.380 nan 0.000 0.495 191 P HA 0.061 nan 4.420 nan 0.000 0.216 191 P C -0.217 176.830 177.300 -0.421 0.000 1.156 191 P CA 0.766 63.572 63.100 -0.489 0.000 0.855 191 P CB 0.442 31.916 31.700 -0.378 0.000 0.786 192 W N 0.112 121.450 121.300 0.063 0.000 2.315 192 W HA 0.470 5.130 4.660 0.000 0.000 0.316 192 W C 0.278 176.733 176.519 -0.108 0.000 1.211 192 W CA 0.031 57.393 57.345 0.029 0.000 1.201 192 W CB 1.081 30.660 29.460 0.198 0.000 1.184 192 W HN -0.235 nan 8.180 nan 0.000 0.544 193 T N 4.453 119.124 114.554 0.195 0.000 3.395 193 T HA 0.406 4.756 4.350 0.000 0.000 0.330 193 T C -1.059 173.549 174.700 -0.153 0.000 1.076 193 T CA -0.654 61.407 62.100 -0.067 0.000 1.070 193 T CB 0.311 69.130 68.868 -0.082 0.000 1.119 193 T HN 0.251 nan 8.240 nan 0.000 0.462 194 I N 4.760 125.158 120.570 -0.286 0.000 2.441 194 I HA 0.460 4.630 4.170 0.000 0.000 0.287 194 I C 0.099 176.001 176.117 -0.358 0.000 1.049 194 I CA -0.408 60.708 61.300 -0.307 0.000 1.381 194 I CB 1.431 39.215 38.000 -0.360 0.000 1.409 194 I HN 0.392 nan 8.210 nan 0.000 0.523 195 V N 7.862 127.608 119.914 -0.281 0.000 2.630 195 V HA 0.440 4.560 4.120 0.000 0.000 0.305 195 V C 0.018 176.022 176.094 -0.149 0.000 1.046 195 V CA -0.575 61.564 62.300 -0.268 0.000 0.934 195 V CB 2.052 33.726 31.823 -0.248 0.000 1.003 195 V HN 0.458 nan 8.190 nan 0.000 0.451 196 I N 4.927 125.456 120.570 -0.068 0.000 2.563 196 I HA 0.342 4.512 4.170 0.000 0.000 0.276 196 I C -0.853 175.333 176.117 0.115 0.000 1.074 196 I CA -0.264 61.052 61.300 0.027 0.000 1.124 196 I CB 1.505 39.540 38.000 0.058 0.000 1.225 196 I HN 0.447 nan 8.210 nan 0.000 0.482 197 L N 6.879 128.108 121.223 0.011 0.000 2.325 197 L HA 0.549 4.889 4.340 0.000 0.000 0.279 197 L C -0.539 176.277 176.870 -0.089 0.000 1.054 197 L CA -0.115 54.708 54.840 -0.029 0.000 0.804 197 L CB 1.404 43.452 42.059 -0.019 0.000 1.200 197 L HN 0.388 nan 8.230 nan 0.000 0.436 198 I N 6.075 126.555 120.570 -0.149 0.000 2.301 198 I HA 0.080 4.250 4.170 0.000 0.000 0.292 198 I C 0.434 176.448 176.117 -0.171 0.000 1.046 198 I CA 0.019 61.155 61.300 -0.272 0.000 1.282 198 I CB 1.205 39.028 38.000 -0.295 0.000 1.409 198 I HN 0.853 nan 8.210 nan 0.000 0.484 199 L N 4.985 126.128 121.223 -0.133 0.000 2.327 199 L HA 0.099 4.439 4.340 0.000 0.000 0.192 199 L C 0.893 177.723 176.870 -0.067 0.000 1.158 199 L CA 0.428 55.207 54.840 -0.102 0.000 0.813 199 L CB -0.096 41.937 42.059 -0.043 0.000 1.021 199 L HN 0.571 nan 8.230 nan 0.000 0.481 200 S N 0.034 115.753 115.700 0.032 0.000 2.442 200 S HA 0.370 4.840 4.470 0.000 0.000 0.297 200 S C -0.469 174.266 174.600 0.225 0.000 1.131 200 S CA -0.875 57.364 58.200 0.065 0.000 1.092 200 S CB 1.473 64.712 63.200 0.065 0.000 0.998 200 S HN 0.042 nan 8.310 nan 0.000 0.478 201 E N 1.299 121.611 120.200 0.186 0.000 2.458 201 E HA 0.096 4.446 4.350 0.000 0.000 0.264 201 E C -0.174 176.599 176.600 0.288 0.000 1.097 201 E CA -0.342 56.241 56.400 0.306 0.000 0.973 201 E CB 0.158 29.974 29.700 0.194 0.000 0.963 201 E HN 0.567 nan 8.360 nan 0.000 0.451 202 L N 2.744 124.145 121.223 0.297 0.000 2.600 202 L HA 0.116 4.456 4.340 0.000 0.000 0.278 202 L C -0.199 176.409 176.870 -0.437 0.000 1.139 202 L CA 0.770 55.401 54.840 -0.348 0.000 0.933 202 L CB -0.761 40.762 42.059 -0.893 0.000 1.266 202 L HN 0.530 nan 8.230 nan 0.000 0.471 203 T N 2.905 117.286 114.554 -0.289 0.000 2.792 203 T HA 0.866 5.216 4.350 0.000 0.000 0.280 203 T C 0.072 174.663 174.700 -0.181 0.000 0.990 203 T CA 0.254 62.239 62.100 -0.191 0.000 0.960 203 T CB 1.315 70.152 68.868 -0.052 0.000 0.939 203 T HN 1.023 nan 8.240 nan 0.000 0.439 204 G N 4.720 113.480 108.800 -0.067 0.000 2.470 204 G HA2 0.264 4.224 3.960 0.000 0.000 0.145 204 G HA3 0.264 4.224 3.960 0.000 0.000 0.145 204 G C -2.946 171.925 174.900 -0.047 0.000 1.223 204 G CA -0.772 44.257 45.100 -0.118 0.000 1.058 204 G HN 0.746 nan 8.290 nan 0.000 0.469 205 P HA 0.293 nan 4.420 nan 0.000 0.268 205 P C 1.280 178.583 177.300 0.006 0.000 1.205 205 P CA 0.728 63.709 63.100 -0.197 0.000 0.771 205 P CB 0.867 32.342 31.700 -0.374 0.000 0.858 206 G N 2.370 111.090 108.800 -0.133 0.000 2.606 206 G HA2 -0.262 3.698 3.960 0.000 0.000 0.223 206 G HA3 -0.262 3.698 3.960 0.000 0.000 0.223 206 G C 0.577 175.414 174.900 -0.104 0.000 1.106 206 G CA 0.622 45.567 45.100 -0.259 0.000 0.745 206 G HN 0.718 nan 8.290 nan 0.000 0.597 207 Q N 0.628 120.449 119.800 0.034 0.000 2.500 207 Q HA 0.319 4.659 4.340 0.000 0.000 0.215 207 Q C 0.246 176.350 176.000 0.174 0.000 1.062 207 Q CA 0.290 56.145 55.803 0.088 0.000 0.996 207 Q CB -0.037 28.748 28.738 0.079 0.000 1.239 207 Q HN 0.228 nan 8.270 nan 0.000 0.578 208 T N -2.568 112.051 114.554 0.108 0.000 2.881 208 T HA 0.499 4.849 4.350 0.000 0.000 0.278 208 T C -0.266 174.420 174.700 -0.024 0.000 0.982 208 T CA -0.845 61.296 62.100 0.069 0.000 0.989 208 T CB 1.155 70.079 68.868 0.094 0.000 1.058 208 T HN 0.391 nan 8.240 nan 0.000 0.529 209 V N 4.017 123.878 119.914 -0.089 0.000 2.325 209 V HA 0.403 4.523 4.120 0.000 0.000 0.280 209 V C -2.180 173.890 176.094 -0.040 0.000 1.016 209 V CA -1.988 60.213 62.300 -0.165 0.000 0.818 209 V CB 1.278 32.864 31.823 -0.396 0.000 1.019 209 V HN 0.852 nan 8.190 nan 0.000 0.434 210 P HA 0.151 nan 4.420 nan 0.000 0.271 210 P C -0.265 176.995 177.300 -0.066 0.000 1.233 210 P CA 0.332 63.408 63.100 -0.040 0.000 0.764 210 P CB 1.596 33.280 31.700 -0.026 0.000 0.825 211 V N 4.529 124.364 119.914 -0.131 0.000 2.863 211 V HA 0.506 4.626 4.120 0.000 0.000 0.307 211 V C 0.837 176.867 176.094 -0.107 0.000 1.061 211 V CA 0.357 62.553 62.300 -0.174 0.000 1.024 211 V CB 1.537 33.124 31.823 -0.393 0.000 1.049 211 V HN 0.690 nan 8.190 nan 0.000 0.471 212 T N 3.632 118.145 114.554 -0.069 0.000 2.802 212 T HA 0.538 4.888 4.350 0.000 0.000 0.311 212 T C -1.271 173.453 174.700 0.040 0.000 1.405 212 T CA -0.467 61.642 62.100 0.014 0.000 1.016 212 T CB 1.611 70.490 68.868 0.018 0.000 1.352 212 T HN 0.591 nan 8.240 nan 0.000 0.498 213 M N 2.559 122.246 119.600 0.145 0.000 2.365 213 M HA 0.417 4.897 4.480 0.000 0.000 0.288 213 M C -1.445 175.026 176.300 0.286 0.000 1.152 213 M CA -0.594 54.797 55.300 0.153 0.000 0.948 213 M CB 2.141 34.795 32.600 0.090 0.000 1.729 213 M HN 0.721 nan 8.290 nan 0.000 0.487 214 S N 3.522 119.336 115.700 0.189 0.000 2.520 214 S HA 0.706 5.176 4.470 0.000 0.000 0.324 214 S C -0.750 173.989 174.600 0.231 0.000 1.069 214 S CA -0.681 57.644 58.200 0.208 0.000 1.121 214 S CB 0.740 64.004 63.200 0.108 0.000 0.971 214 S HN 0.440 nan 8.310 nan 0.000 0.463 215 V N 1.686 121.817 119.914 0.361 0.000 2.612 215 V HA 0.950 5.070 4.120 0.000 0.000 0.301 215 V C 0.264 176.601 176.094 0.405 0.000 1.046 215 V CA -0.741 61.755 62.300 0.326 0.000 0.946 215 V CB 1.067 33.072 31.823 0.303 0.000 1.003 215 V HN 1.204 nan 8.190 nan 0.000 0.459 216 A N 4.760 127.808 122.820 0.381 0.000 2.456 216 A HA 0.797 5.117 4.320 0.000 0.000 0.288 216 A C -3.208 174.529 177.584 0.256 0.000 1.042 216 A CA -1.448 50.786 52.037 0.329 0.000 0.738 216 A CB 1.838 20.962 19.000 0.207 0.000 1.266 216 A HN 0.626 nan 8.150 nan 0.000 0.407 217 P HA 0.369 nan 4.420 nan 0.000 0.271 217 P C -0.564 176.670 177.300 -0.109 0.000 1.216 217 P CA 0.143 63.113 63.100 -0.217 0.000 0.771 217 P CB 0.560 31.820 31.700 -0.732 0.000 0.864 218 I N 2.421 122.911 120.570 -0.134 0.000 2.493 218 I HA 0.167 4.337 4.170 0.000 0.000 0.298 218 I C -0.063 176.020 176.117 -0.057 0.000 0.998 218 I CA -0.637 60.633 61.300 -0.049 0.000 1.137 218 I CB 1.356 39.352 38.000 -0.007 0.000 1.310 218 I HN 0.398 nan 8.210 nan 0.000 0.445 219 D N 3.747 124.140 120.400 -0.011 0.000 2.802 219 D HA -0.166 4.474 4.640 0.000 0.000 0.229 219 D C 0.056 176.353 176.300 -0.005 0.000 1.203 219 D CA 0.783 54.783 54.000 0.000 0.000 0.712 219 D CB -0.540 40.266 40.800 0.010 0.000 0.973 219 D HN 0.651 nan 8.370 nan 0.000 0.407 220 A N 1.343 124.174 122.820 0.019 0.000 2.354 220 A HA 0.756 5.076 4.320 0.000 0.000 0.269 220 A C 0.425 178.016 177.584 0.012 0.000 1.109 220 A CA -0.223 51.845 52.037 0.053 0.000 0.800 220 A CB 0.758 19.875 19.000 0.194 0.000 1.045 220 A HN 0.317 nan 8.150 nan 0.000 0.489 221 M N 2.989 122.572 119.600 -0.028 0.000 2.265 221 M HA 0.314 4.794 4.480 0.000 0.000 0.262 221 M C -1.077 175.150 176.300 -0.122 0.000 1.026 221 M CA -0.460 54.795 55.300 -0.074 0.000 0.987 221 M CB 1.663 34.219 32.600 -0.074 0.000 1.937 221 M HN 0.437 nan 8.290 nan 0.000 0.481 222 V N 0.413 120.217 119.914 -0.182 0.000 2.966 222 V HA 0.693 4.813 4.120 0.000 0.000 0.317 222 V C -0.207 175.782 176.094 -0.176 0.000 1.070 222 V CA -0.659 61.485 62.300 -0.260 0.000 1.008 222 V CB 1.958 33.419 31.823 -0.604 0.000 1.070 222 V HN 0.924 nan 8.190 nan 0.000 0.457 223 N N -0.177 118.477 118.700 -0.076 0.000 2.509 223 N HA 0.485 5.225 4.740 0.000 0.000 0.280 223 N C 0.156 175.784 175.510 0.197 0.000 1.306 223 N CA -0.110 52.963 53.050 0.039 0.000 0.782 223 N CB 2.017 40.517 38.487 0.022 0.000 1.493 223 N HN 1.322 nan 8.380 nan 0.000 0.498 224 G N 2.545 111.446 108.800 0.169 0.000 2.491 224 G HA2 -0.177 3.783 3.960 0.000 0.000 0.246 224 G HA3 -0.177 3.783 3.960 0.000 0.000 0.246 224 G C -2.465 172.530 174.900 0.157 0.000 0.174 224 G CA -0.391 44.806 45.100 0.162 0.000 1.114 224 G HN 0.329 nan 8.290 nan 0.000 0.515 225 P HA 0.291 nan 4.420 nan 0.000 0.275 225 P C 0.621 177.856 177.300 -0.109 0.000 1.227 225 P CA -0.243 62.750 63.100 -0.179 0.000 0.781 225 P CB 1.158 32.742 31.700 -0.194 0.000 0.906 226 L N 4.146 125.285 121.223 -0.141 0.000 2.431 226 L HA 0.442 4.782 4.340 0.000 0.000 0.260 226 L C -1.460 175.348 176.870 -0.104 0.000 1.098 226 L CA -2.153 52.626 54.840 -0.101 0.000 0.800 226 L CB -0.323 41.684 42.059 -0.087 0.000 1.210 226 L HN 0.272 nan 8.230 nan 0.000 0.465 227 P HA 0.083 nan 4.420 nan 0.000 0.317 227 P C -0.983 176.280 177.300 -0.061 0.000 1.316 227 P CA -0.430 62.632 63.100 -0.063 0.000 0.744 227 P CB 0.312 31.982 31.700 -0.050 0.000 1.521 228 N N 0.630 119.302 118.700 -0.047 0.000 2.419 228 N HA 0.145 4.885 4.740 0.000 0.000 0.277 228 N C -1.591 173.899 175.510 -0.033 0.000 1.006 228 N CA -1.229 51.797 53.050 -0.041 0.000 0.923 228 N CB 0.744 39.210 38.487 -0.034 0.000 1.140 228 N HN 0.326 nan 8.380 nan 0.000 0.488 229 P HA -0.153 nan 4.420 nan 0.000 0.228 229 P C -0.015 177.275 177.300 -0.017 0.000 1.143 229 P CA 0.894 63.981 63.100 -0.023 0.000 0.771 229 P CB 0.578 32.265 31.700 -0.021 0.000 0.764 230 E N 0.000 120.189 120.200 -0.017 0.000 2.725 230 E HA 0.000 4.350 4.350 0.000 0.000 0.291 230 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 230 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 230 E HN 0.000 nan 8.360 nan 0.000 0.440