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 2ofw_1_D DATA FIRST_RESID 24 DATA SEQUENCE RATNVTYQAH HVSRNKRGQV VGTRGGFRGC TIWLTGLSGA GKTTVSMALE DATA SEQUENCE EYLVCHGIPC YTLDGDNIRQ GLNKNLGFSP EDREENVRRI AEVAKLFADA DATA SEQUENCE GLVCITSFIS PYTQDRNNAR QIHEGASLPF FEVFVDAPLH VCEQRDVKGL DATA SEQUENCE YKKARAGEIK GFTGIDSEYE KPEAPELVLK TDSCDVNDCV QQVVELLNER DATA SEQUENCE DILP 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 24 R HA 0.000 nan 4.340 nan 0.000 0.208 24 R C 0.000 176.300 176.300 0.001 0.000 0.893 24 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 24 R CB 0.000 30.300 30.300 0.000 0.000 0.687 25 A N 2.453 125.274 122.820 0.002 0.000 2.310 25 A HA 0.593 4.913 4.320 0.001 0.000 0.300 25 A C 0.398 177.984 177.584 0.003 0.000 1.269 25 A CA 0.481 52.520 52.037 0.003 0.000 0.909 25 A CB -0.154 18.850 19.000 0.007 0.000 1.144 25 A HN 0.936 nan 8.150 nan 0.000 0.540 26 T N 0.737 115.292 114.554 0.001 0.000 2.895 26 T HA 0.489 4.839 4.350 0.001 0.000 0.283 26 T C 0.158 174.859 174.700 0.001 0.000 1.014 26 T CA -0.891 61.209 62.100 0.001 0.000 1.037 26 T CB 0.877 69.744 68.868 -0.001 0.000 1.006 26 T HN 0.672 nan 8.240 nan 0.000 0.468 27 N N -0.355 118.345 118.700 0.001 0.000 2.740 27 N HA -0.126 4.614 4.740 0.001 0.000 0.248 27 N C -0.890 174.621 175.510 0.002 0.000 1.062 27 N CA 0.320 53.371 53.050 0.001 0.000 0.704 27 N CB -1.315 37.171 38.487 -0.001 0.000 0.968 27 N HN 0.569 nan 8.380 nan 0.000 0.547 28 V N 0.644 120.562 119.914 0.007 0.000 2.495 28 V HA 0.644 4.764 4.120 0.001 0.000 0.298 28 V C 0.512 176.619 176.094 0.022 0.000 1.031 28 V CA -0.392 61.914 62.300 0.010 0.000 0.871 28 V CB 2.166 33.997 31.823 0.013 0.000 0.988 28 V HN 0.380 nan 8.190 nan 0.000 0.432 29 T N 1.406 115.973 114.554 0.021 0.000 2.921 29 T HA 0.543 4.894 4.350 0.001 0.000 0.297 29 T C -0.880 173.853 174.700 0.055 0.000 1.013 29 T CA -0.619 61.508 62.100 0.044 0.000 0.990 29 T CB 1.153 70.038 68.868 0.028 0.000 1.023 29 T HN 0.423 nan 8.240 nan 0.000 0.447 30 Y N 2.742 123.031 120.300 -0.018 0.000 2.597 30 Y HA 0.310 4.860 4.550 0.001 0.000 0.336 30 Y C 0.175 176.059 175.900 -0.027 0.000 1.216 30 Y CA 0.295 58.383 58.100 -0.020 0.000 1.463 30 Y CB 0.639 39.093 38.460 -0.011 0.000 1.303 30 Y HN 0.561 nan 8.280 nan 0.000 0.576 31 Q N 5.136 124.500 119.800 -0.727 0.000 2.327 31 Q HA 0.506 4.846 4.340 0.001 0.000 0.270 31 Q C -0.644 174.974 176.000 -0.637 0.000 1.022 31 Q CA -0.732 54.774 55.803 -0.496 0.000 0.773 31 Q CB 1.709 30.210 28.738 -0.394 0.000 1.251 31 Q HN 0.830 nan 8.270 nan 0.000 0.457 32 A N 3.423 126.125 122.820 -0.197 0.000 2.462 32 A HA 0.223 4.543 4.320 0.001 0.000 0.243 32 A C -0.106 177.415 177.584 -0.104 0.000 1.076 32 A CA -0.141 51.908 52.037 0.019 0.000 0.773 32 A CB 0.156 19.253 19.000 0.162 0.000 1.010 32 A HN 0.627 nan 8.150 nan 0.000 0.493 33 H N 0.812 119.854 119.070 -0.047 0.000 2.629 33 H HA 0.093 4.650 4.556 0.001 0.000 0.357 33 H C 0.279 175.626 175.328 0.031 0.000 1.121 33 H CA 0.015 56.003 56.048 -0.099 0.000 1.406 33 H CB 0.780 30.516 29.762 -0.043 0.000 1.456 33 H HN 0.793 nan 8.280 nan 0.000 0.579 34 H N 0.903 120.024 119.070 0.085 0.000 2.551 34 H HA 0.031 4.588 4.556 0.001 0.000 0.266 34 H C 0.690 176.048 175.328 0.050 0.000 0.977 34 H CA 0.193 56.269 56.048 0.047 0.000 1.163 34 H CB 0.071 29.842 29.762 0.016 0.000 1.381 34 H HN 0.290 nan 8.280 nan 0.000 0.581 35 V N -0.406 119.611 119.914 0.172 0.000 2.630 35 V HA 0.599 4.719 4.120 0.001 0.000 0.305 35 V C 0.573 176.692 176.094 0.042 0.000 1.046 35 V CA -1.066 61.289 62.300 0.092 0.000 0.934 35 V CB 2.081 33.947 31.823 0.072 0.000 1.003 35 V HN 0.232 nan 8.190 nan 0.000 0.451 36 S N 4.053 119.758 115.700 0.008 0.000 2.646 36 S HA 0.470 4.940 4.470 0.001 0.000 0.276 36 S C 0.904 175.443 174.600 -0.101 0.000 1.222 36 S CA -0.626 57.547 58.200 -0.045 0.000 1.014 36 S CB 1.366 64.542 63.200 -0.039 0.000 0.991 36 S HN 0.801 nan 8.310 nan 0.000 0.533 37 R N 1.456 121.822 120.500 -0.223 0.000 2.103 37 R HA -0.157 4.183 4.340 0.001 0.000 0.242 37 R C 1.969 178.114 176.300 -0.260 0.000 1.142 37 R CA 2.191 58.025 56.100 -0.444 0.000 0.960 37 R CB -0.813 28.896 30.300 -0.985 0.000 0.858 37 R HN 0.770 nan 8.270 nan 0.000 0.439 38 N N 0.231 118.836 118.700 -0.159 0.000 2.188 38 N HA -0.173 4.567 4.740 0.001 0.000 0.184 38 N C 1.743 177.282 175.510 0.047 0.000 1.018 38 N CA 0.857 53.900 53.050 -0.012 0.000 0.858 38 N CB 0.025 38.505 38.487 -0.012 0.000 0.989 38 N HN 0.024 nan 8.380 nan 0.000 0.426 39 K N 1.651 122.065 120.400 0.024 0.000 2.062 39 K HA 0.024 4.344 4.320 0.001 0.000 0.205 39 K C 1.798 178.437 176.600 0.064 0.000 1.051 39 K CA 1.034 57.345 56.287 0.041 0.000 0.941 39 K CB 0.084 32.601 32.500 0.029 0.000 0.719 39 K HN 0.024 nan 8.250 nan 0.000 0.440 40 R N -0.627 119.916 120.500 0.071 0.000 2.117 40 R HA -0.099 4.241 4.340 0.001 0.000 0.243 40 R C 2.338 178.738 176.300 0.166 0.000 1.143 40 R CA 1.493 57.660 56.100 0.112 0.000 0.968 40 R CB -0.665 29.713 30.300 0.130 0.000 0.863 40 R HN 0.436 nan 8.270 nan 0.000 0.444 41 G N 1.201 110.141 108.800 0.232 0.000 2.443 41 G HA2 -0.279 3.681 3.960 0.001 0.000 0.219 41 G HA3 -0.279 3.681 3.960 0.001 0.000 0.219 41 G C 1.289 176.268 174.900 0.132 0.000 1.131 41 G CA 0.539 45.780 45.100 0.235 0.000 0.775 41 G HN 0.497 nan 8.290 nan 0.000 0.547 42 Q N -0.394 119.469 119.800 0.105 0.000 2.424 42 Q HA 0.242 4.582 4.340 0.001 0.000 0.204 42 Q C 1.868 177.904 176.000 0.060 0.000 0.933 42 Q CA 0.729 56.576 55.803 0.073 0.000 0.929 42 Q CB 0.138 28.913 28.738 0.061 0.000 1.037 42 Q HN 0.273 nan 8.270 nan 0.000 0.511 43 V N -0.456 119.497 119.914 0.065 0.000 3.212 43 V HA -0.003 4.118 4.120 0.001 0.000 0.244 43 V C 1.887 178.013 176.094 0.053 0.000 1.151 43 V CA 0.362 62.694 62.300 0.053 0.000 1.119 43 V CB 0.697 32.549 31.823 0.049 0.000 0.838 43 V HN 0.254 nan 8.190 nan 0.000 0.470 44 V N 0.923 120.877 119.914 0.066 0.000 2.407 44 V HA 0.078 4.198 4.120 0.001 0.000 0.248 44 V C 1.401 177.526 176.094 0.052 0.000 1.055 44 V CA 1.874 64.212 62.300 0.063 0.000 1.049 44 V CB -0.563 31.307 31.823 0.078 0.000 0.662 44 V HN 0.666 nan 8.190 nan 0.000 0.455 45 G N -1.810 107.019 108.800 0.047 0.000 3.211 45 G HA2 0.429 4.390 3.960 0.001 0.000 0.262 45 G HA3 0.429 4.390 3.960 0.001 0.000 0.262 45 G C 0.607 175.527 174.900 0.033 0.000 1.352 45 G CA 0.635 45.758 45.100 0.039 0.000 1.004 45 G HN 0.187 nan 8.290 nan 0.000 0.559 46 T N -2.047 112.524 114.554 0.027 0.000 3.044 46 T HA 0.243 4.593 4.350 0.001 0.000 0.250 46 T C 1.271 175.985 174.700 0.024 0.000 1.081 46 T CA 0.027 62.140 62.100 0.022 0.000 1.040 46 T CB 0.236 69.113 68.868 0.014 0.000 0.962 46 T HN 0.255 nan 8.240 nan 0.000 0.506 47 R N 1.536 122.052 120.500 0.027 0.000 2.783 47 R HA 0.629 4.970 4.340 0.001 0.000 0.276 47 R C 0.565 176.886 176.300 0.035 0.000 1.223 47 R CA 0.262 56.380 56.100 0.030 0.000 1.173 47 R CB -0.209 30.109 30.300 0.030 0.000 1.157 47 R HN 0.379 nan 8.270 nan 0.000 0.600 48 G N -0.917 107.906 108.800 0.038 0.000 2.478 48 G HA2 0.548 4.509 3.960 0.001 0.000 0.317 48 G HA3 0.548 4.509 3.960 0.001 0.000 0.317 48 G C -0.755 174.179 174.900 0.056 0.000 1.259 48 G CA -0.006 45.121 45.100 0.046 0.000 0.933 48 G HN 0.717 nan 8.290 nan 0.000 0.478 49 G N 0.637 109.482 108.800 0.075 0.000 2.650 49 G HA2 0.233 4.193 3.960 0.001 0.000 0.686 49 G HA3 0.233 4.193 3.960 0.001 0.000 0.686 49 G C -0.545 174.436 174.900 0.135 0.000 1.205 49 G CA -0.695 44.470 45.100 0.108 0.000 0.781 49 G HN 1.399 nan 8.290 nan 0.000 0.648 50 F N 2.512 122.491 119.950 0.048 0.000 2.506 50 F HA 0.587 5.115 4.527 0.001 0.000 0.371 50 F C 1.667 177.508 175.800 0.070 0.000 1.078 50 F CA 0.237 58.270 58.000 0.055 0.000 1.195 50 F CB 0.591 39.620 39.000 0.048 0.000 1.099 50 F HN 0.610 nan 8.300 nan 0.000 0.548 51 R N 3.947 124.031 120.500 -0.693 0.000 2.592 51 R HA 0.322 4.662 4.340 0.001 0.000 0.439 51 R C 0.295 176.263 176.300 -0.554 0.000 0.995 51 R CA -0.262 55.565 56.100 -0.456 0.000 1.141 51 R CB -0.312 29.896 30.300 -0.154 0.000 1.495 51 R HN 0.746 nan 8.270 nan 0.000 0.579 52 G N 1.515 109.602 108.800 -1.187 0.000 2.265 52 G HA2 0.247 4.208 3.960 0.001 0.000 0.240 52 G HA3 0.247 4.208 3.960 0.001 0.000 0.240 52 G C 0.271 175.081 174.900 -0.149 0.000 1.270 52 G CA 0.554 45.324 45.100 -0.550 0.000 0.901 52 G HN 0.641 nan 8.290 nan 0.000 0.507 53 C N -0.563 118.771 119.300 0.057 0.000 3.249 53 C HA 0.866 5.326 4.460 0.001 0.000 0.350 53 C C -0.291 174.813 174.990 0.189 0.000 1.431 53 C CA -0.937 58.182 59.018 0.169 0.000 1.209 53 C CB 1.387 29.271 27.740 0.240 0.000 1.546 53 C HN 0.807 nan 8.230 nan 0.000 0.450 54 T N 1.474 116.108 114.554 0.132 0.000 2.879 54 T HA 0.602 4.952 4.350 0.001 0.000 0.290 54 T C -0.716 173.940 174.700 -0.073 0.000 0.993 54 T CA -0.122 61.995 62.100 0.029 0.000 0.975 54 T CB 0.869 69.710 68.868 -0.044 0.000 0.981 54 T HN 0.616 nan 8.240 nan 0.000 0.439 55 I N 3.022 123.580 120.570 -0.020 0.000 2.307 55 I HA 0.271 4.442 4.170 0.001 0.000 0.289 55 I C -0.469 175.589 176.117 -0.098 0.000 1.021 55 I CA -0.668 60.619 61.300 -0.022 0.000 1.224 55 I CB 0.846 38.844 38.000 -0.003 0.000 1.376 55 I HN 0.503 nan 8.210 nan 0.000 0.470 56 W N 8.963 130.026 121.300 -0.394 0.000 2.288 56 W HA 0.424 5.085 4.660 0.001 0.000 0.325 56 W C -1.227 175.237 176.519 -0.091 0.000 1.019 56 W CA -0.608 56.557 57.345 -0.300 0.000 1.403 56 W CB 0.918 30.071 29.460 -0.513 0.000 1.226 56 W HN 0.360 nan 8.180 nan 0.000 0.391 57 L N 5.177 126.325 121.223 -0.125 0.000 2.375 57 L HA 0.516 4.856 4.340 0.001 0.000 0.271 57 L C 0.572 177.498 176.870 0.093 0.000 1.107 57 L CA -0.068 54.782 54.840 0.016 0.000 0.806 57 L CB 1.321 43.358 42.059 -0.036 0.000 1.146 57 L HN 0.235 nan 8.230 nan 0.000 0.447 58 T N 0.637 115.345 114.554 0.258 0.000 2.982 58 T HA 0.755 5.105 4.350 0.001 0.000 0.321 58 T C -0.565 174.369 174.700 0.390 0.000 1.229 58 T CA 0.202 62.523 62.100 0.369 0.000 1.044 58 T CB 1.808 70.976 68.868 0.499 0.000 1.184 58 T HN 1.071 nan 8.240 nan 0.000 0.477 59 G N 2.377 111.329 108.800 0.253 0.000 2.356 59 G HA2 0.390 4.350 3.960 0.001 0.000 0.288 59 G HA3 0.390 4.350 3.960 0.001 0.000 0.288 59 G C -1.897 172.780 174.900 -0.371 0.000 1.302 59 G CA -0.964 44.072 45.100 -0.108 0.000 0.887 59 G HN 0.805 nan 8.290 nan 0.000 0.521 60 L N 1.093 122.045 121.223 -0.452 0.000 2.499 60 L HA 0.415 4.755 4.340 0.001 0.000 0.281 60 L C 1.664 178.471 176.870 -0.104 0.000 1.234 60 L CA 0.363 55.042 54.840 -0.268 0.000 0.839 60 L CB 1.067 43.042 42.059 -0.140 0.000 1.104 60 L HN 0.691 nan 8.230 nan 0.000 0.500 61 S N 1.480 117.136 115.700 -0.074 0.000 2.555 61 S HA 0.342 4.813 4.470 0.001 0.000 0.293 61 S C 1.052 175.758 174.600 0.177 0.000 1.248 61 S CA 0.656 58.853 58.200 -0.005 0.000 1.096 61 S CB -0.607 62.515 63.200 -0.131 0.000 0.881 61 S HN 1.049 nan 8.310 nan 0.000 0.498 62 G N 3.459 112.314 108.800 0.092 0.000 2.195 62 G HA2 -0.229 3.732 3.960 0.001 0.000 0.224 62 G HA3 -0.229 3.732 3.960 0.001 0.000 0.224 62 G C 0.939 175.840 174.900 0.001 0.000 0.990 62 G CA 0.198 45.348 45.100 0.082 0.000 0.639 62 G HN 1.293 nan 8.290 nan 0.000 0.514 63 A N 0.108 122.912 122.820 -0.028 0.000 2.067 63 A HA 0.485 4.806 4.320 0.001 0.000 0.219 63 A C 2.525 180.062 177.584 -0.078 0.000 1.158 63 A CA 2.412 54.404 52.037 -0.075 0.000 0.661 63 A CB -0.448 18.493 19.000 -0.099 0.000 0.801 63 A HN 2.523 nan 8.150 nan 0.000 0.452 64 G N -1.255 107.510 108.800 -0.058 0.000 2.155 64 G HA2 -0.164 3.796 3.960 0.001 0.000 0.135 64 G HA3 -0.164 3.796 3.960 0.001 0.000 0.135 64 G C 0.648 175.512 174.900 -0.060 0.000 1.023 64 G CA 0.430 45.494 45.100 -0.060 0.000 0.688 64 G HN 0.448 nan 8.290 nan 0.000 0.499 65 K N -0.285 120.083 120.400 -0.054 0.000 2.026 65 K HA -0.044 4.276 4.320 0.001 0.000 0.208 65 K C 2.522 179.081 176.600 -0.069 0.000 1.048 65 K CA 1.888 58.143 56.287 -0.054 0.000 0.929 65 K CB -0.235 32.240 32.500 -0.042 0.000 0.713 65 K HN 0.309 nan 8.250 nan 0.000 0.439 66 T N 0.733 115.244 114.554 -0.072 0.000 2.857 66 T HA -0.090 4.261 4.350 0.001 0.000 0.266 66 T C 1.923 176.580 174.700 -0.071 0.000 1.048 66 T CA 1.592 63.643 62.100 -0.081 0.000 1.139 66 T CB -0.340 68.479 68.868 -0.082 0.000 0.874 66 T HN 0.260 nan 8.240 nan 0.000 0.455 67 T N 2.008 116.526 114.554 -0.060 0.000 2.720 67 T HA -0.092 4.259 4.350 0.001 0.000 0.268 67 T C 2.173 176.839 174.700 -0.057 0.000 1.037 67 T CA 1.025 63.093 62.100 -0.054 0.000 1.144 67 T CB -0.548 68.291 68.868 -0.049 0.000 0.864 67 T HN 0.164 nan 8.240 nan 0.000 0.444 68 V N 2.079 121.955 119.914 -0.064 0.000 2.283 68 V HA -0.164 3.957 4.120 0.001 0.000 0.243 68 V C 2.882 178.933 176.094 -0.072 0.000 1.039 68 V CA 1.916 64.174 62.300 -0.069 0.000 1.016 68 V CB -0.997 30.782 31.823 -0.073 0.000 0.650 68 V HN 0.668 nan 8.190 nan 0.000 0.449 69 S N 0.121 115.773 115.700 -0.080 0.000 2.365 69 S HA -0.278 4.193 4.470 0.001 0.000 0.225 69 S C 1.996 176.543 174.600 -0.088 0.000 1.039 69 S CA 1.890 60.035 58.200 -0.092 0.000 1.033 69 S CB -0.511 62.623 63.200 -0.111 0.000 0.887 69 S HN 0.371 nan 8.310 nan 0.000 0.447 70 M N 2.031 121.580 119.600 -0.084 0.000 2.132 70 M HA 0.206 4.687 4.480 0.001 0.000 0.263 70 M C 2.733 179.007 176.300 -0.042 0.000 1.065 70 M CA 1.390 56.645 55.300 -0.076 0.000 1.122 70 M CB -2.075 30.480 32.600 -0.074 0.000 1.365 70 M HN 0.547 nan 8.290 nan 0.000 0.411 71 A N 0.359 123.159 122.820 -0.033 0.000 1.902 71 A HA -0.166 4.154 4.320 0.001 0.000 0.217 71 A C 2.256 179.853 177.584 0.021 0.000 1.181 71 A CA 1.533 53.567 52.037 -0.005 0.000 0.623 71 A CB -0.956 18.034 19.000 -0.016 0.000 0.818 71 A HN 0.425 nan 8.150 nan 0.000 0.443 72 L N 0.102 121.317 121.223 -0.014 0.000 2.056 72 L HA -0.129 4.211 4.340 0.001 0.000 0.207 72 L C 2.286 179.185 176.870 0.048 0.000 1.078 72 L CA 2.693 57.531 54.840 -0.003 0.000 0.749 72 L CB -0.650 41.370 42.059 -0.065 0.000 0.901 72 L HN 0.608 nan 8.230 nan 0.000 0.433 73 E N -0.521 119.680 120.200 0.002 0.000 2.085 73 E HA -0.327 4.024 4.350 0.001 0.000 0.194 73 E C 2.094 178.717 176.600 0.037 0.000 0.994 73 E CA 1.603 58.005 56.400 0.003 0.000 0.801 73 E CB -0.161 29.502 29.700 -0.061 0.000 0.743 73 E HN 0.721 nan 8.360 nan 0.000 0.453 74 E N -0.674 119.550 120.200 0.040 0.000 2.051 74 E HA -0.239 4.111 4.350 0.001 0.000 0.192 74 E C 1.980 178.640 176.600 0.100 0.000 0.991 74 E CA 1.203 57.635 56.400 0.053 0.000 0.799 74 E CB -0.307 29.417 29.700 0.041 0.000 0.748 74 E HN 0.395 nan 8.360 nan 0.000 0.449 75 Y N 1.147 121.459 120.300 0.019 0.000 2.097 75 Y HA -0.233 4.318 4.550 0.001 0.000 0.282 75 Y C 1.933 177.886 175.900 0.088 0.000 1.152 75 Y CA 1.895 60.022 58.100 0.046 0.000 1.136 75 Y CB -0.251 38.172 38.460 -0.062 0.000 0.975 75 Y HN 0.031 nan 8.280 nan 0.000 0.498 76 L N -1.255 120.105 121.223 0.228 0.000 2.017 76 L HA -0.231 4.109 4.340 0.001 0.000 0.208 76 L C 2.404 179.314 176.870 0.067 0.000 1.073 76 L CA 1.227 56.157 54.840 0.151 0.000 0.745 76 L CB -0.941 41.195 42.059 0.129 0.000 0.894 76 L HN 0.116 nan 8.230 nan 0.000 0.432 77 V N -0.693 119.254 119.914 0.055 0.000 2.287 77 V HA -0.336 3.784 4.120 0.001 0.000 0.248 77 V C 2.399 178.490 176.094 -0.005 0.000 1.053 77 V CA 1.925 64.243 62.300 0.032 0.000 1.027 77 V CB -0.558 31.284 31.823 0.033 0.000 0.646 77 V HN 0.586 nan 8.190 nan 0.000 0.447 78 C N -0.428 118.856 119.300 -0.027 0.000 2.485 78 C HA -0.040 4.420 4.460 0.001 0.000 0.283 78 C C 1.554 176.364 174.990 -0.301 0.000 1.478 78 C CA 0.324 59.266 59.018 -0.128 0.000 1.741 78 C CB -1.864 25.798 27.740 -0.130 0.000 1.675 78 C HN 0.621 nan 8.230 nan 0.000 0.573 79 H N -1.262 117.672 119.070 -0.227 0.000 2.575 79 H HA 0.231 4.787 4.556 0.001 0.000 0.256 79 H C 1.603 176.870 175.328 -0.102 0.000 1.162 79 H CA 0.630 56.550 56.048 -0.212 0.000 0.969 79 H CB 0.252 29.797 29.762 -0.363 0.000 1.796 79 H HN 0.433 nan 8.280 nan 0.000 0.607 80 G N 1.691 110.493 108.800 0.003 0.000 2.159 80 G HA2 -0.248 3.713 3.960 0.001 0.000 0.256 80 G HA3 -0.248 3.713 3.960 0.001 0.000 0.256 80 G C 0.238 175.156 174.900 0.030 0.000 0.977 80 G CA -0.015 45.092 45.100 0.011 0.000 0.652 80 G HN 0.356 nan 8.290 nan 0.000 0.531 81 I N 1.652 122.248 120.570 0.043 0.000 2.307 81 I HA 0.240 4.411 4.170 0.001 0.000 0.287 81 I C -2.142 174.007 176.117 0.054 0.000 1.054 81 I CA -1.977 59.351 61.300 0.047 0.000 1.218 81 I CB 1.070 39.103 38.000 0.056 0.000 1.398 81 I HN -0.165 nan 8.210 nan 0.000 0.475 82 P HA 0.004 nan 4.420 nan 0.000 0.262 82 P C -0.440 176.917 177.300 0.095 0.000 1.182 82 P CA 0.160 63.306 63.100 0.078 0.000 0.761 82 P CB 0.417 32.163 31.700 0.077 0.000 0.795 83 C N 2.318 121.692 119.300 0.124 0.000 3.295 83 C HA 0.771 5.231 4.460 0.001 0.000 0.341 83 C C -1.883 173.223 174.990 0.195 0.000 1.418 83 C CA -0.920 58.177 59.018 0.132 0.000 1.240 83 C CB 0.878 28.662 27.740 0.073 0.000 1.562 83 C HN 0.523 nan 8.230 nan 0.000 0.457 84 Y N -0.182 120.077 120.300 -0.068 0.000 2.442 84 Y HA 0.584 5.134 4.550 0.001 0.000 0.330 84 Y C -0.294 175.471 175.900 -0.224 0.000 1.100 84 Y CA 0.033 58.030 58.100 -0.171 0.000 1.034 84 Y CB 2.081 40.331 38.460 -0.350 0.000 1.285 84 Y HN 0.968 nan 8.280 nan 0.000 0.440 85 T N 6.879 121.070 114.554 -0.605 0.000 2.806 85 T HA 0.539 4.890 4.350 0.001 0.000 0.290 85 T C -0.625 173.769 174.700 -0.510 0.000 0.966 85 T CA -0.370 61.463 62.100 -0.446 0.000 1.060 85 T CB 0.215 68.894 68.868 -0.315 0.000 0.927 85 T HN 0.430 nan 8.240 nan 0.000 0.485 86 L N 3.736 124.822 121.223 -0.228 0.000 2.295 86 L HA 0.456 4.797 4.340 0.001 0.000 0.281 86 L C -0.108 176.806 176.870 0.073 0.000 1.018 86 L CA -0.802 54.016 54.840 -0.036 0.000 0.841 86 L CB 1.171 43.265 42.059 0.058 0.000 1.218 86 L HN 0.570 nan 8.230 nan 0.000 0.424 87 D N 1.626 121.986 120.400 -0.066 0.000 2.177 87 D HA 0.382 5.022 4.640 0.001 0.000 0.247 87 D C 1.210 177.141 176.300 -0.615 0.000 1.063 87 D CA 0.042 53.903 54.000 -0.232 0.000 0.867 87 D CB 2.127 42.806 40.800 -0.202 0.000 1.168 87 D HN 0.453 nan 8.370 nan 0.000 0.445 88 G N 2.824 110.910 108.800 -1.190 0.000 2.672 88 G HA2 -0.397 3.564 3.960 0.001 0.000 0.218 88 G HA3 -0.397 3.564 3.960 0.001 0.000 0.218 88 G C 1.079 175.573 174.900 -0.676 0.000 1.238 88 G CA 1.383 45.505 45.100 -1.630 0.000 0.791 88 G HN 0.656 nan 8.290 nan 0.000 0.606 89 D N 0.247 120.432 120.400 -0.358 0.000 2.106 89 D HA -0.115 4.526 4.640 0.001 0.000 0.191 89 D C 2.404 178.631 176.300 -0.121 0.000 0.997 89 D CA 1.367 55.272 54.000 -0.158 0.000 0.834 89 D CB -0.293 40.447 40.800 -0.101 0.000 0.956 89 D HN 0.482 nan 8.370 nan 0.000 0.448 90 N N 0.031 118.651 118.700 -0.133 0.000 2.061 90 N HA -0.160 4.581 4.740 0.001 0.000 0.193 90 N C 1.536 177.029 175.510 -0.029 0.000 1.030 90 N CA 0.625 53.634 53.050 -0.069 0.000 0.856 90 N CB 0.021 38.466 38.487 -0.070 0.000 1.023 90 N HN 0.128 nan 8.380 nan 0.000 0.424 91 I N 1.189 121.731 120.570 -0.047 0.000 2.394 91 I HA -0.139 4.031 4.170 0.001 0.000 0.251 91 I C 1.717 177.857 176.117 0.039 0.000 1.136 91 I CA 1.104 62.437 61.300 0.055 0.000 1.425 91 I CB -0.759 37.367 38.000 0.208 0.000 1.079 91 I HN 0.118 nan 8.210 nan 0.000 0.425 92 R N 0.500 120.985 120.500 -0.025 0.000 2.346 92 R HA -0.042 4.298 4.340 0.001 0.000 0.199 92 R C 1.455 177.760 176.300 0.009 0.000 1.015 92 R CA 0.302 56.394 56.100 -0.013 0.000 1.058 92 R CB 0.009 30.287 30.300 -0.036 0.000 0.921 92 R HN 0.546 nan 8.270 nan 0.000 0.475 93 Q N -1.503 118.306 119.800 0.015 0.000 2.281 93 Q HA 0.138 4.479 4.340 0.001 0.000 0.215 93 Q C 1.069 177.089 176.000 0.034 0.000 0.867 93 Q CA 0.292 56.109 55.803 0.024 0.000 0.940 93 Q CB 1.524 30.273 28.738 0.019 0.000 1.111 93 Q HN 0.348 nan 8.270 nan 0.000 0.513 94 G N 0.363 109.190 108.800 0.045 0.000 2.543 94 G HA2 0.018 3.978 3.960 0.001 0.000 0.202 94 G HA3 0.018 3.978 3.960 0.001 0.000 0.202 94 G C 0.737 175.673 174.900 0.060 0.000 1.897 94 G CA -0.175 44.958 45.100 0.055 0.000 0.726 94 G HN 0.115 nan 8.290 nan 0.000 0.804 95 L N 1.189 122.461 121.223 0.081 0.000 2.013 95 L HA 0.069 4.409 4.340 0.001 0.000 0.212 95 L C 0.909 177.824 176.870 0.074 0.000 1.073 95 L CA 1.889 56.781 54.840 0.086 0.000 0.753 95 L CB -0.563 41.569 42.059 0.121 0.000 0.890 95 L HN 0.206 nan 8.230 nan 0.000 0.432 96 N N -0.323 118.423 118.700 0.078 0.000 2.380 96 N HA 0.057 4.797 4.740 0.001 0.000 0.255 96 N C 1.008 176.528 175.510 0.017 0.000 1.158 96 N CA 0.328 53.413 53.050 0.057 0.000 0.878 96 N CB 0.079 38.626 38.487 0.099 0.000 1.138 96 N HN 0.600 nan 8.380 nan 0.000 0.509 97 K N -0.031 120.382 120.400 0.022 0.000 2.366 97 K HA -0.008 4.313 4.320 0.001 0.000 0.198 97 K C 0.555 177.157 176.600 0.004 0.000 1.044 97 K CA 0.884 57.179 56.287 0.012 0.000 0.973 97 K CB 0.005 32.519 32.500 0.024 0.000 0.767 97 K HN -0.040 nan 8.250 nan 0.000 0.475 98 N N 1.506 120.209 118.700 0.005 0.000 2.327 98 N HA 0.096 4.836 4.740 0.001 0.000 0.231 98 N C -0.752 174.749 175.510 -0.014 0.000 1.130 98 N CA -0.116 52.935 53.050 0.002 0.000 0.845 98 N CB 0.084 38.577 38.487 0.011 0.000 1.073 98 N HN 0.206 nan 8.380 nan 0.000 0.496 99 L N -0.432 120.764 121.223 -0.045 0.000 2.362 99 L HA 0.664 5.005 4.340 0.001 0.000 0.275 99 L C 0.868 177.637 176.870 -0.169 0.000 0.998 99 L CA -1.181 53.607 54.840 -0.088 0.000 0.820 99 L CB 2.049 44.053 42.059 -0.092 0.000 1.270 99 L HN 0.139 nan 8.230 nan 0.000 0.415 100 G N 0.890 109.606 108.800 -0.140 0.000 2.714 100 G HA2 0.351 4.312 3.960 0.001 0.000 0.197 100 G HA3 0.351 4.312 3.960 0.001 0.000 0.197 100 G C -0.269 174.408 174.900 -0.371 0.000 1.449 100 G CA -0.030 44.978 45.100 -0.153 0.000 1.065 100 G HN 0.471 nan 8.290 nan 0.000 0.575 101 F N 0.503 120.491 119.950 0.062 0.000 2.775 101 F HA 0.289 4.816 4.527 0.001 0.000 0.313 101 F C 1.444 177.294 175.800 0.083 0.000 1.121 101 F CA -0.455 57.586 58.000 0.069 0.000 1.206 101 F CB 0.473 39.502 39.000 0.048 0.000 1.052 101 F HN 0.315 nan 8.300 nan 0.000 0.524 102 S N 1.351 117.154 115.700 0.172 0.000 2.579 102 S HA 0.142 4.612 4.470 0.001 0.000 0.275 102 S C -1.270 173.420 174.600 0.150 0.000 1.345 102 S CA -0.985 57.299 58.200 0.140 0.000 1.031 102 S CB 1.031 64.282 63.200 0.084 0.000 0.892 102 S HN -0.016 nan 8.310 nan 0.000 0.529 103 P HA -0.145 nan 4.420 nan 0.000 0.216 103 P C 0.961 178.261 177.300 0.000 0.000 1.153 103 P CA 1.475 64.656 63.100 0.135 0.000 0.858 103 P CB -0.039 31.683 31.700 0.037 0.000 0.789 104 E N -0.305 119.889 120.200 -0.011 0.000 2.110 104 E HA -0.154 4.197 4.350 0.001 0.000 0.193 104 E C 1.821 178.420 176.600 -0.001 0.000 0.988 104 E CA 1.248 57.632 56.400 -0.027 0.000 0.804 104 E CB -0.749 28.940 29.700 -0.019 0.000 0.745 104 E HN 0.247 nan 8.360 nan 0.000 0.458 105 D N -0.276 120.134 120.400 0.018 0.000 2.149 105 D HA -0.026 4.615 4.640 0.001 0.000 0.201 105 D C 1.787 178.094 176.300 0.011 0.000 0.972 105 D CA 0.685 54.684 54.000 -0.002 0.000 0.835 105 D CB -0.019 40.761 40.800 -0.034 0.000 0.966 105 D HN 0.033 nan 8.370 nan 0.000 0.476 106 R N 0.535 121.075 120.500 0.066 0.000 2.120 106 R HA -0.102 4.239 4.340 0.001 0.000 0.234 106 R C 2.128 178.517 176.300 0.149 0.000 1.123 106 R CA 1.062 57.249 56.100 0.144 0.000 0.975 106 R CB -0.109 30.363 30.300 0.287 0.000 0.866 106 R HN 0.297 nan 8.270 nan 0.000 0.446 107 E N 0.704 120.952 120.200 0.080 0.000 2.077 107 E HA -0.247 4.103 4.350 0.001 0.000 0.193 107 E C 1.772 178.396 176.600 0.039 0.000 0.989 107 E CA 1.326 57.746 56.400 0.034 0.000 0.800 107 E CB 0.170 29.837 29.700 -0.056 0.000 0.746 107 E HN 0.163 nan 8.360 nan 0.000 0.452 108 E N 0.725 120.944 120.200 0.032 0.000 2.107 108 E HA -0.172 4.179 4.350 0.001 0.000 0.191 108 E C 1.717 178.354 176.600 0.061 0.000 0.982 108 E CA 1.425 57.844 56.400 0.033 0.000 0.809 108 E CB -0.317 29.393 29.700 0.018 0.000 0.756 108 E HN 0.221 nan 8.360 nan 0.000 0.459 109 N N -0.416 118.331 118.700 0.079 0.000 2.043 109 N HA -0.156 4.584 4.740 0.001 0.000 0.193 109 N C 1.638 177.242 175.510 0.156 0.000 1.037 109 N CA 2.046 55.177 53.050 0.136 0.000 0.851 109 N CB -0.345 38.224 38.487 0.138 0.000 1.027 109 N HN 0.109 nan 8.380 nan 0.000 0.422 110 V N 0.763 120.776 119.914 0.164 0.000 2.427 110 V HA -0.107 4.013 4.120 0.001 0.000 0.248 110 V C 2.582 178.750 176.094 0.124 0.000 1.051 110 V CA 1.497 63.896 62.300 0.165 0.000 1.048 110 V CB -0.645 31.334 31.823 0.260 0.000 0.666 110 V HN 0.375 nan 8.190 nan 0.000 0.456 111 R N 0.112 120.657 120.500 0.076 0.000 2.083 111 R HA -0.176 4.164 4.340 0.001 0.000 0.237 111 R C 2.566 178.905 176.300 0.065 0.000 1.137 111 R CA 1.774 57.901 56.100 0.045 0.000 0.951 111 R CB -0.174 30.137 30.300 0.019 0.000 0.851 111 R HN 0.438 nan 8.270 nan 0.000 0.434 112 R N -0.116 120.428 120.500 0.072 0.000 2.073 112 R HA -0.137 4.203 4.340 0.001 0.000 0.234 112 R C 2.329 178.691 176.300 0.103 0.000 1.134 112 R CA 1.423 57.572 56.100 0.081 0.000 0.952 112 R CB -0.440 29.912 30.300 0.086 0.000 0.850 112 R HN 0.210 nan 8.270 nan 0.000 0.433 113 I N 0.841 121.460 120.570 0.082 0.000 2.493 113 I HA -0.144 4.026 4.170 0.001 0.000 0.254 113 I C 2.115 178.344 176.117 0.187 0.000 1.160 113 I CA 0.862 62.194 61.300 0.053 0.000 1.445 113 I CB -0.182 37.640 38.000 -0.297 0.000 1.086 113 I HN 0.115 nan 8.210 nan 0.000 0.433 114 A N -0.158 122.824 122.820 0.271 0.000 1.898 114 A HA -0.158 4.162 4.320 0.001 0.000 0.216 114 A C 2.190 179.932 177.584 0.263 0.000 1.181 114 A CA 1.459 53.733 52.037 0.394 0.000 0.620 114 A CB -0.555 18.564 19.000 0.199 0.000 0.819 114 A HN 0.404 nan 8.150 nan 0.000 0.442 115 E N -0.069 120.215 120.200 0.141 0.000 2.085 115 E HA -0.132 4.218 4.350 0.001 0.000 0.194 115 E C 2.181 178.853 176.600 0.121 0.000 0.994 115 E CA 1.409 57.859 56.400 0.083 0.000 0.801 115 E CB -0.549 29.187 29.700 0.060 0.000 0.743 115 E HN 0.402 nan 8.360 nan 0.000 0.453 116 V N 1.416 121.440 119.914 0.182 0.000 2.453 116 V HA -0.190 3.930 4.120 0.001 0.000 0.247 116 V C 2.430 178.759 176.094 0.391 0.000 1.048 116 V CA 1.525 63.977 62.300 0.253 0.000 1.049 116 V CB -0.763 31.232 31.823 0.287 0.000 0.672 116 V HN 0.230 nan 8.190 nan 0.000 0.457 117 A N -0.083 122.968 122.820 0.385 0.000 1.908 117 A HA -0.287 4.034 4.320 0.001 0.000 0.218 117 A C 2.359 180.222 177.584 0.465 0.000 1.181 117 A CA 2.255 54.574 52.037 0.469 0.000 0.627 117 A CB -0.521 18.795 19.000 0.527 0.000 0.818 117 A HN 0.492 nan 8.150 nan 0.000 0.445 118 K N -0.165 120.370 120.400 0.225 0.000 2.097 118 K HA -0.096 4.225 4.320 0.001 0.000 0.206 118 K C 1.873 178.513 176.600 0.066 0.000 1.049 118 K CA 1.362 57.599 56.287 -0.083 0.000 0.933 118 K CB -0.322 31.949 32.500 -0.380 0.000 0.717 118 K HN 0.537 nan 8.250 nan 0.000 0.442 119 L N -0.161 121.118 121.223 0.093 0.000 2.017 119 L HA -0.159 4.182 4.340 0.001 0.000 0.208 119 L C 2.375 179.255 176.870 0.017 0.000 1.073 119 L CA 1.208 56.063 54.840 0.025 0.000 0.745 119 L CB -0.615 41.423 42.059 -0.035 0.000 0.894 119 L HN 0.077 nan 8.230 nan 0.000 0.432 120 F N 0.514 120.526 119.950 0.104 0.000 2.095 120 F HA -0.256 4.271 4.527 0.001 0.000 0.298 120 F C 2.667 178.546 175.800 0.132 0.000 1.104 120 F CA 1.531 59.599 58.000 0.113 0.000 1.232 120 F CB -0.683 38.401 39.000 0.141 0.000 0.987 120 F HN 0.015 nan 8.300 nan 0.000 0.475 121 A N -0.433 122.596 122.820 0.347 0.000 1.877 121 A HA -0.273 4.047 4.320 0.001 0.000 0.216 121 A C 1.877 179.647 177.584 0.310 0.000 1.186 121 A CA 2.135 54.346 52.037 0.290 0.000 0.620 121 A CB -1.105 18.105 19.000 0.350 0.000 0.822 121 A HN 0.389 nan 8.150 nan 0.000 0.443 122 D N -0.325 120.220 120.400 0.240 0.000 2.178 122 D HA 0.003 4.643 4.640 0.001 0.000 0.201 122 D C 1.822 178.232 176.300 0.184 0.000 0.980 122 D CA 1.308 55.424 54.000 0.194 0.000 0.842 122 D CB -0.152 40.669 40.800 0.036 0.000 0.948 122 D HN 0.351 nan 8.370 nan 0.000 0.472 123 A N -0.960 121.934 122.820 0.123 0.000 2.168 123 A HA 0.373 4.694 4.320 0.001 0.000 0.215 123 A C 1.904 179.599 177.584 0.185 0.000 1.152 123 A CA 1.244 53.332 52.037 0.085 0.000 0.716 123 A CB -0.397 18.586 19.000 -0.029 0.000 0.794 123 A HN 0.477 nan 8.150 nan 0.000 0.465 124 G N -2.455 106.498 108.800 0.255 0.000 2.163 124 G HA2 -0.131 3.829 3.960 0.001 0.000 0.213 124 G HA3 -0.131 3.829 3.960 0.001 0.000 0.213 124 G C -0.145 174.749 174.900 -0.010 0.000 0.991 124 G CA 0.070 45.229 45.100 0.098 0.000 0.653 124 G HN 0.311 nan 8.290 nan 0.000 0.518 125 L N 0.949 122.234 121.223 0.104 0.000 2.399 125 L HA 0.594 4.934 4.340 0.001 0.000 0.266 125 L C 1.020 177.956 176.870 0.111 0.000 1.114 125 L CA -0.581 54.343 54.840 0.140 0.000 0.804 125 L CB 1.663 43.900 42.059 0.297 0.000 1.146 125 L HN -0.021 nan 8.230 nan 0.000 0.451 126 V N 2.018 121.983 119.914 0.085 0.000 2.405 126 V HA 0.062 4.182 4.120 0.001 0.000 0.264 126 V C 0.137 176.287 176.094 0.094 0.000 1.048 126 V CA -0.397 61.950 62.300 0.078 0.000 0.966 126 V CB 0.721 32.571 31.823 0.046 0.000 1.015 126 V HN 0.837 nan 8.190 nan 0.000 0.477 127 C N 8.288 127.656 119.300 0.113 0.000 2.295 127 C HA 0.618 5.079 4.460 0.001 0.000 0.331 127 C C -0.237 174.756 174.990 0.005 0.000 1.280 127 C CA -0.727 58.330 59.018 0.065 0.000 1.746 127 C CB -0.587 27.252 27.740 0.165 0.000 2.328 127 C HN 0.710 nan 8.230 nan 0.000 0.521 128 I N 6.736 127.266 120.570 -0.067 0.000 2.362 128 I HA 0.360 4.531 4.170 0.001 0.000 0.289 128 I C 0.656 176.681 176.117 -0.154 0.000 0.994 128 I CA 0.064 61.302 61.300 -0.103 0.000 1.158 128 I CB 1.342 39.280 38.000 -0.104 0.000 1.315 128 I HN 0.798 nan 8.210 nan 0.000 0.451 129 T N 1.686 116.101 114.554 -0.232 0.000 2.895 129 T HA 0.649 4.999 4.350 0.001 0.000 0.283 129 T C 0.060 174.599 174.700 -0.269 0.000 1.014 129 T CA -0.720 61.190 62.100 -0.317 0.000 1.037 129 T CB 1.568 69.947 68.868 -0.815 0.000 1.006 129 T HN 0.603 nan 8.240 nan 0.000 0.468 130 S N 1.859 117.524 115.700 -0.059 0.000 2.259 130 S HA 0.550 5.020 4.470 0.001 0.000 0.181 130 S C -0.947 173.661 174.600 0.013 0.000 1.589 130 S CA -0.883 57.277 58.200 -0.066 0.000 1.234 130 S CB -0.634 62.505 63.200 -0.102 0.000 1.119 130 S HN 0.654 nan 8.310 nan 0.000 0.458 131 F N 0.755 120.548 119.950 -0.262 0.000 2.522 131 F HA 0.545 5.072 4.527 0.001 0.000 0.324 131 F C 1.546 177.347 175.800 0.001 0.000 1.077 131 F CA -1.454 56.481 58.000 -0.109 0.000 0.944 131 F CB 1.232 40.172 39.000 -0.101 0.000 1.175 131 F HN 0.245 nan 8.300 nan 0.000 0.468 132 I N 1.015 121.700 120.570 0.192 0.000 2.194 132 I HA -0.306 3.864 4.170 0.001 0.000 0.246 132 I C 1.063 177.390 176.117 0.350 0.000 1.093 132 I CA 1.375 62.786 61.300 0.186 0.000 1.355 132 I CB -0.514 37.545 38.000 0.097 0.000 1.046 132 I HN 0.771 nan 8.210 nan 0.000 0.413 133 S N -0.192 115.742 115.700 0.390 0.000 3.356 133 S HA -0.116 4.355 4.470 0.001 0.000 0.376 133 S C -1.299 173.473 174.600 0.287 0.000 0.924 133 S CA 0.412 58.867 58.200 0.425 0.000 1.316 133 S CB -1.639 61.956 63.200 0.659 0.000 0.922 133 S HN 0.394 nan 8.310 nan 0.000 0.553 134 P HA 0.099 nan 4.420 nan 0.000 0.241 134 P C -0.166 176.879 177.300 -0.425 0.000 1.191 134 P CA 0.664 63.694 63.100 -0.117 0.000 0.771 134 P CB -0.070 31.534 31.700 -0.160 0.000 0.929 135 Y N -0.480 119.792 120.300 -0.047 0.000 2.331 135 Y HA 0.237 4.787 4.550 0.001 0.000 0.338 135 Y C 2.061 177.897 175.900 -0.107 0.000 0.992 135 Y CA -0.187 57.861 58.100 -0.086 0.000 1.121 135 Y CB 0.805 39.244 38.460 -0.034 0.000 1.184 135 Y HN -0.311 nan 8.280 nan 0.000 0.469 136 T N 1.069 115.627 114.554 0.005 0.000 2.746 136 T HA -0.180 4.170 4.350 0.001 0.000 0.267 136 T C 1.797 176.467 174.700 -0.051 0.000 1.039 136 T CA 1.481 63.545 62.100 -0.059 0.000 1.142 136 T CB 0.018 68.835 68.868 -0.085 0.000 0.866 136 T HN 0.635 nan 8.240 nan 0.000 0.444 137 Q N 0.948 120.733 119.800 -0.024 0.000 2.084 137 Q HA -0.118 4.223 4.340 0.001 0.000 0.202 137 Q C 2.050 178.000 176.000 -0.084 0.000 0.978 137 Q CA 1.276 57.042 55.803 -0.062 0.000 0.844 137 Q CB -0.402 28.298 28.738 -0.063 0.000 0.898 137 Q HN 0.558 nan 8.270 nan 0.000 0.426 138 D N 0.400 120.774 120.400 -0.043 0.000 2.117 138 D HA -0.104 4.537 4.640 0.001 0.000 0.198 138 D C 2.010 178.215 176.300 -0.159 0.000 0.982 138 D CA 0.851 54.816 54.000 -0.060 0.000 0.828 138 D CB -0.210 40.613 40.800 0.038 0.000 0.967 138 D HN 0.206 nan 8.370 nan 0.000 0.464 139 R N 0.511 120.915 120.500 -0.160 0.000 2.096 139 R HA -0.054 4.286 4.340 0.001 0.000 0.235 139 R C 1.818 177.872 176.300 -0.410 0.000 1.127 139 R CA 0.858 56.744 56.100 -0.357 0.000 0.968 139 R CB -0.250 29.929 30.300 -0.202 0.000 0.861 139 R HN 0.151 nan 8.270 nan 0.000 0.440 140 N N 0.719 119.258 118.700 -0.269 0.000 2.166 140 N HA -0.169 4.571 4.740 0.001 0.000 0.186 140 N C 1.383 176.706 175.510 -0.312 0.000 1.019 140 N CA 0.968 53.858 53.050 -0.265 0.000 0.856 140 N CB -0.507 37.880 38.487 -0.167 0.000 0.993 140 N HN 0.335 nan 8.380 nan 0.000 0.426 141 N N 0.757 119.297 118.700 -0.267 0.000 2.142 141 N HA -0.094 4.646 4.740 0.001 0.000 0.186 141 N C 1.517 176.844 175.510 -0.305 0.000 1.023 141 N CA 1.206 54.115 53.050 -0.235 0.000 0.852 141 N CB 0.052 38.442 38.487 -0.163 0.000 0.998 141 N HN 0.168 nan 8.380 nan 0.000 0.424 142 A N 1.875 124.439 122.820 -0.426 0.000 1.902 142 A HA -0.168 4.152 4.320 0.001 0.000 0.217 142 A C 2.281 179.427 177.584 -0.730 0.000 1.181 142 A CA 1.191 52.933 52.037 -0.491 0.000 0.623 142 A CB -0.717 17.757 19.000 -0.877 0.000 0.818 142 A HN 0.401 nan 8.150 nan 0.000 0.443 143 R N -0.784 118.975 120.500 -1.235 0.000 2.080 143 R HA -0.247 4.094 4.340 0.001 0.000 0.236 143 R C 2.394 178.308 176.300 -0.644 0.000 1.137 143 R CA 2.100 57.276 56.100 -1.540 0.000 0.943 143 R CB -0.323 29.320 30.300 -1.094 0.000 0.846 143 R HN 0.516 nan 8.270 nan 0.000 0.431 144 Q N 0.938 120.491 119.800 -0.411 0.000 2.135 144 Q HA -0.118 4.222 4.340 0.001 0.000 0.204 144 Q C 1.948 177.844 176.000 -0.175 0.000 0.981 144 Q CA 1.803 57.464 55.803 -0.236 0.000 0.856 144 Q CB -0.322 28.302 28.738 -0.190 0.000 0.902 144 Q HN 0.534 nan 8.270 nan 0.000 0.425 145 I N -0.249 120.218 120.570 -0.172 0.000 2.194 145 I HA -0.352 3.818 4.170 0.001 0.000 0.246 145 I C 1.784 177.813 176.117 -0.147 0.000 1.093 145 I CA 1.727 62.946 61.300 -0.134 0.000 1.355 145 I CB -0.189 37.748 38.000 -0.106 0.000 1.046 145 I HN 0.373 nan 8.210 nan 0.000 0.413 146 H N -0.116 118.864 119.070 -0.150 0.000 2.317 146 H HA -0.058 4.498 4.556 0.001 0.000 0.304 146 H C 2.127 177.419 175.328 -0.059 0.000 1.067 146 H CA 1.165 57.185 56.048 -0.046 0.000 1.352 146 H CB -0.058 29.737 29.762 0.054 0.000 1.398 146 H HN 0.259 nan 8.280 nan 0.000 0.510 147 E N -0.105 120.098 120.200 0.005 0.000 2.204 147 E HA -0.102 4.248 4.350 0.001 0.000 0.194 147 E C 2.371 178.949 176.600 -0.038 0.000 0.989 147 E CA 0.699 57.084 56.400 -0.026 0.000 0.824 147 E CB -0.119 29.536 29.700 -0.076 0.000 0.756 147 E HN 0.560 nan 8.360 nan 0.000 0.477 148 G N 1.078 109.841 108.800 -0.061 0.000 2.432 148 G HA2 -0.198 3.763 3.960 0.001 0.000 0.219 148 G HA3 -0.198 3.763 3.960 0.001 0.000 0.219 148 G C 1.372 176.238 174.900 -0.057 0.000 1.135 148 G CA 0.673 45.734 45.100 -0.065 0.000 0.767 148 G HN 0.308 nan 8.290 nan 0.000 0.550 149 A N -0.331 122.459 122.820 -0.051 0.000 2.415 149 A HA 0.547 4.868 4.320 0.001 0.000 0.248 149 A C 1.362 178.942 177.584 -0.007 0.000 1.299 149 A CA 0.869 52.879 52.037 -0.046 0.000 0.899 149 A CB -0.188 18.771 19.000 -0.068 0.000 0.997 149 A HN 0.602 nan 8.150 nan 0.000 0.506 150 S N -1.550 114.155 115.700 0.008 0.000 3.641 150 S HA -0.145 4.326 4.470 0.001 0.000 0.346 150 S C -0.141 174.516 174.600 0.095 0.000 1.074 150 S CA 0.986 59.207 58.200 0.035 0.000 1.026 150 S CB -1.982 61.226 63.200 0.013 0.000 0.908 150 S HN 0.571 nan 8.310 nan 0.000 0.479 151 L N 0.815 122.113 121.223 0.125 0.000 2.333 151 L HA 0.504 4.844 4.340 0.001 0.000 0.280 151 L C -2.246 174.716 176.870 0.153 0.000 1.004 151 L CA -2.501 52.462 54.840 0.205 0.000 0.820 151 L CB 1.301 43.525 42.059 0.276 0.000 1.247 151 L HN -0.142 nan 8.230 nan 0.000 0.416 152 P HA -0.007 nan 4.420 nan 0.000 0.264 152 P C -1.201 175.951 177.300 -0.248 0.000 1.183 152 P CA 0.333 63.325 63.100 -0.179 0.000 0.763 152 P CB 0.242 31.856 31.700 -0.144 0.000 0.807 153 F N 4.107 123.653 119.950 -0.675 0.000 2.562 153 F HA 0.533 5.061 4.527 0.001 0.000 0.319 153 F C -1.550 173.879 175.800 -0.617 0.000 1.154 153 F CA -0.768 56.918 58.000 -0.524 0.000 0.931 153 F CB 0.928 39.721 39.000 -0.345 0.000 1.198 153 F HN 0.103 nan 8.300 nan 0.000 0.444 154 F N 4.544 124.282 119.950 -0.353 0.000 2.445 154 F HA 0.325 4.852 4.527 0.001 0.000 0.348 154 F C -0.102 175.554 175.800 -0.239 0.000 1.125 154 F CA -0.770 57.126 58.000 -0.172 0.000 0.983 154 F CB 1.610 40.546 39.000 -0.106 0.000 1.198 154 F HN 0.411 nan 8.300 nan 0.000 0.436 155 E N 3.178 123.429 120.200 0.085 0.000 2.194 155 E HA 0.493 4.843 4.350 0.001 0.000 0.284 155 E C -1.335 175.374 176.600 0.181 0.000 1.035 155 E CA -0.424 56.062 56.400 0.142 0.000 0.836 155 E CB 1.172 30.998 29.700 0.211 0.000 1.070 155 E HN 0.431 nan 8.360 nan 0.000 0.401 156 V N 6.346 126.374 119.914 0.191 0.000 2.350 156 V HA 0.188 4.309 4.120 0.001 0.000 0.285 156 V C -0.545 175.709 176.094 0.267 0.000 1.014 156 V CA -0.821 61.581 62.300 0.170 0.000 0.831 156 V CB 0.797 32.666 31.823 0.076 0.000 1.000 156 V HN 0.596 nan 8.190 nan 0.000 0.433 157 F N 6.559 126.567 119.950 0.097 0.000 2.438 157 F HA 0.452 4.979 4.527 0.001 0.000 0.360 157 F C 0.123 175.956 175.800 0.056 0.000 1.118 157 F CA -0.871 57.195 58.000 0.110 0.000 1.164 157 F CB 1.058 40.129 39.000 0.119 0.000 1.131 157 F HN 0.255 nan 8.300 nan 0.000 0.527 158 V N 6.623 126.596 119.914 0.098 0.000 2.322 158 V HA 0.115 4.235 4.120 0.001 0.000 0.258 158 V C -0.282 175.521 176.094 -0.486 0.000 1.074 158 V CA -0.433 61.761 62.300 -0.176 0.000 0.909 158 V CB 0.516 32.312 31.823 -0.046 0.000 1.090 158 V HN 0.566 nan 8.190 nan 0.000 0.486 159 D N 4.576 124.496 120.400 -0.800 0.000 2.427 159 D HA 0.664 5.305 4.640 0.001 0.000 0.226 159 D C -0.274 175.776 176.300 -0.417 0.000 1.076 159 D CA 0.025 53.438 54.000 -0.978 0.000 0.849 159 D CB 1.583 41.632 40.800 -1.252 0.000 1.052 159 D HN 0.645 nan 8.370 nan 0.000 0.515 160 A N 4.133 126.789 122.820 -0.273 0.000 2.486 160 A HA 0.687 5.008 4.320 0.001 0.000 0.300 160 A C -2.701 174.784 177.584 -0.165 0.000 1.048 160 A CA -1.414 50.503 52.037 -0.199 0.000 0.696 160 A CB 1.346 20.236 19.000 -0.182 0.000 1.278 160 A HN 0.358 nan 8.150 nan 0.000 0.405 161 P HA 0.122 nan 4.420 nan 0.000 0.269 161 P C 1.159 178.334 177.300 -0.207 0.000 1.217 161 P CA -0.276 62.709 63.100 -0.192 0.000 0.783 161 P CB 0.505 31.989 31.700 -0.360 0.000 0.898 162 L N 1.256 122.423 121.223 -0.093 0.000 1.978 162 L HA -0.292 4.049 4.340 0.001 0.000 0.218 162 L C 2.705 179.470 176.870 -0.175 0.000 1.075 162 L CA 1.954 56.748 54.840 -0.076 0.000 0.767 162 L CB -1.037 41.037 42.059 0.024 0.000 0.890 162 L HN 0.677 nan 8.230 nan 0.000 0.434 163 H N -0.915 118.094 119.070 -0.102 0.000 2.319 163 H HA -0.149 4.407 4.556 0.001 0.000 0.297 163 H C 2.158 177.401 175.328 -0.142 0.000 1.097 163 H CA 2.024 57.999 56.048 -0.122 0.000 1.285 163 H CB -1.072 28.644 29.762 -0.076 0.000 1.368 163 H HN 0.228 nan 8.280 nan 0.000 0.495 164 V N 1.634 121.193 119.914 -0.593 0.000 2.255 164 V HA -0.324 3.796 4.120 0.001 0.000 0.247 164 V C 3.331 179.288 176.094 -0.228 0.000 1.051 164 V CA 1.907 63.994 62.300 -0.355 0.000 1.018 164 V CB -1.017 30.574 31.823 -0.387 0.000 0.641 164 V HN 0.581 nan 8.190 nan 0.000 0.445 165 C N 0.022 119.178 119.300 -0.241 0.000 2.413 165 C HA -0.169 4.291 4.460 0.001 0.000 0.277 165 C C 2.817 177.597 174.990 -0.350 0.000 1.265 165 C CA 1.369 60.271 59.018 -0.194 0.000 1.752 165 C CB -0.941 26.735 27.740 -0.105 0.000 1.998 165 C HN 0.731 nan 8.230 nan 0.000 0.489 166 E N 1.171 121.036 120.200 -0.559 0.000 2.152 166 E HA -0.210 4.140 4.350 0.001 0.000 0.192 166 E C 2.048 178.488 176.600 -0.266 0.000 0.983 166 E CA 1.304 57.306 56.400 -0.663 0.000 0.818 166 E CB -0.379 28.977 29.700 -0.573 0.000 0.758 166 E HN 0.659 nan 8.360 nan 0.000 0.467 167 Q N -0.263 119.437 119.800 -0.166 0.000 2.472 167 Q HA 0.048 4.388 4.340 0.001 0.000 0.208 167 Q C 1.701 177.661 176.000 -0.066 0.000 0.958 167 Q CA 0.824 56.579 55.803 -0.080 0.000 0.932 167 Q CB 0.127 28.846 28.738 -0.031 0.000 1.007 167 Q HN 0.171 nan 8.270 nan 0.000 0.508 168 R N 0.773 121.226 120.500 -0.080 0.000 2.074 168 R HA 0.014 4.354 4.340 0.001 0.000 0.218 168 R C -0.201 176.091 176.300 -0.013 0.000 1.137 168 R CA 0.698 56.771 56.100 -0.044 0.000 0.998 168 R CB 0.026 30.299 30.300 -0.045 0.000 0.895 168 R HN 0.426 nan 8.270 nan 0.000 0.442 169 D N 2.318 122.726 120.400 0.014 0.000 2.660 169 D HA -0.090 4.550 4.640 0.001 0.000 0.253 169 D C 1.300 177.616 176.300 0.027 0.000 1.256 169 D CA 0.204 54.240 54.000 0.059 0.000 0.914 169 D CB 0.589 41.483 40.800 0.158 0.000 1.137 169 D HN 0.108 nan 8.370 nan 0.000 0.542 170 V N 1.049 120.972 119.914 0.015 0.000 2.515 170 V HA -0.265 3.855 4.120 0.001 0.000 0.250 170 V C 2.138 178.235 176.094 0.005 0.000 1.058 170 V CA 1.089 63.391 62.300 0.004 0.000 1.064 170 V CB -0.862 30.960 31.823 -0.002 0.000 0.675 170 V HN 0.332 nan 8.190 nan 0.000 0.461 171 K N 1.473 121.881 120.400 0.014 0.000 1.964 171 K HA 0.203 4.523 4.320 0.001 0.000 0.218 171 K C 1.530 178.128 176.600 -0.003 0.000 1.043 171 K CA 1.640 57.930 56.287 0.005 0.000 0.966 171 K CB -0.715 31.791 32.500 0.009 0.000 0.739 171 K HN 0.784 nan 8.250 nan 0.000 0.443 172 G N -0.079 108.724 108.800 0.005 0.000 2.189 172 G HA2 -0.140 3.821 3.960 0.001 0.000 0.113 172 G HA3 -0.140 3.821 3.960 0.001 0.000 0.113 172 G C 0.473 175.333 174.900 -0.067 0.000 1.038 172 G CA -0.201 44.893 45.100 -0.011 0.000 0.704 172 G HN 0.114 nan 8.290 nan 0.000 0.490 173 L N -1.011 120.145 121.223 -0.111 0.000 2.072 173 L HA 0.032 4.373 4.340 0.001 0.000 0.205 173 L C 2.554 179.092 176.870 -0.552 0.000 1.079 173 L CA 1.217 55.857 54.840 -0.333 0.000 0.752 173 L CB -0.428 41.409 42.059 -0.370 0.000 0.906 173 L HN 0.328 nan 8.230 nan 0.000 0.436 174 Y N 0.470 120.508 120.300 -0.436 0.000 2.151 174 Y HA -0.342 4.208 4.550 0.001 0.000 0.284 174 Y C 2.764 178.500 175.900 -0.274 0.000 1.166 174 Y CA 1.692 59.561 58.100 -0.385 0.000 1.163 174 Y CB -0.266 38.114 38.460 -0.132 0.000 0.974 174 Y HN 0.069 nan 8.280 nan 0.000 0.511 175 K N 0.377 120.757 120.400 -0.034 0.000 2.057 175 K HA -0.195 4.125 4.320 0.001 0.000 0.206 175 K C 2.045 178.585 176.600 -0.100 0.000 1.050 175 K CA 1.362 57.620 56.287 -0.049 0.000 0.935 175 K CB -0.095 32.386 32.500 -0.032 0.000 0.715 175 K HN 0.261 nan 8.250 nan 0.000 0.439 176 K N -0.029 120.278 120.400 -0.155 0.000 2.057 176 K HA -0.123 4.198 4.320 0.001 0.000 0.207 176 K C 2.098 178.585 176.600 -0.188 0.000 1.049 176 K CA 1.251 57.442 56.287 -0.160 0.000 0.931 176 K CB -0.131 32.261 32.500 -0.179 0.000 0.714 176 K HN 0.149 nan 8.250 nan 0.000 0.440 177 A N 1.335 123.960 122.820 -0.325 0.000 1.940 177 A HA -0.198 4.122 4.320 0.001 0.000 0.219 177 A C 2.081 179.590 177.584 -0.125 0.000 1.176 177 A CA 1.470 53.328 52.037 -0.298 0.000 0.631 177 A CB -0.423 18.207 19.000 -0.617 0.000 0.814 177 A HN 0.221 nan 8.150 nan 0.000 0.446 178 R N -0.678 119.764 120.500 -0.095 0.000 2.090 178 R HA -0.009 4.332 4.340 0.001 0.000 0.228 178 R C 2.103 178.386 176.300 -0.028 0.000 1.110 178 R CA 1.077 57.159 56.100 -0.029 0.000 0.973 178 R CB -0.295 30.001 30.300 -0.007 0.000 0.869 178 R HN 0.449 nan 8.270 nan 0.000 0.440 179 A N -0.384 122.410 122.820 -0.045 0.000 2.239 179 A HA 0.116 4.436 4.320 0.001 0.000 0.209 179 A C 1.363 178.930 177.584 -0.029 0.000 1.171 179 A CA 1.006 53.023 52.037 -0.034 0.000 0.768 179 A CB -0.343 18.634 19.000 -0.039 0.000 0.790 179 A HN 0.578 nan 8.150 nan 0.000 0.478 180 G N -1.148 107.632 108.800 -0.034 0.000 2.157 180 G HA2 -0.256 3.705 3.960 0.001 0.000 0.248 180 G HA3 -0.256 3.705 3.960 0.001 0.000 0.248 180 G C 0.721 175.606 174.900 -0.026 0.000 0.979 180 G CA 0.570 45.658 45.100 -0.021 0.000 0.650 180 G HN 0.459 nan 8.290 nan 0.000 0.529 181 E N -0.444 119.728 120.200 -0.047 0.000 2.208 181 E HA 0.093 4.443 4.350 0.001 0.000 0.193 181 E C 1.194 177.765 176.600 -0.049 0.000 0.988 181 E CA 0.776 57.148 56.400 -0.046 0.000 0.828 181 E CB 0.187 29.852 29.700 -0.059 0.000 0.763 181 E HN 0.691 nan 8.360 nan 0.000 0.478 182 I N 1.341 121.865 120.570 -0.076 0.000 2.433 182 I HA 0.230 4.400 4.170 0.001 0.000 0.292 182 I C -0.274 175.840 176.117 -0.006 0.000 1.001 182 I CA -0.810 60.458 61.300 -0.054 0.000 1.119 182 I CB 1.760 39.690 38.000 -0.117 0.000 1.289 182 I HN -0.360 nan 8.210 nan 0.000 0.438 183 K N 2.788 123.208 120.400 0.034 0.000 2.118 183 K HA 0.614 4.934 4.320 0.001 0.000 0.254 183 K C 0.601 177.253 176.600 0.085 0.000 0.961 183 K CA -0.115 56.206 56.287 0.058 0.000 0.876 183 K CB 1.490 34.024 32.500 0.057 0.000 1.077 183 K HN 0.798 nan 8.250 nan 0.000 0.440 184 G N 1.821 110.676 108.800 0.092 0.000 2.305 184 G HA2 -0.291 3.669 3.960 0.001 0.000 0.287 184 G HA3 -0.291 3.669 3.960 0.001 0.000 0.287 184 G C -0.416 174.528 174.900 0.072 0.000 1.036 184 G CA 0.065 45.221 45.100 0.093 0.000 0.887 184 G HN 0.438 nan 8.290 nan 0.000 0.505 185 F N 1.827 121.728 119.950 -0.081 0.000 2.456 185 F HA 0.482 5.009 4.527 0.001 0.000 0.358 185 F C 1.227 176.962 175.800 -0.109 0.000 1.095 185 F CA -0.018 57.885 58.000 -0.161 0.000 1.216 185 F CB 0.804 39.678 39.000 -0.210 0.000 1.125 185 F HN 0.068 nan 8.300 nan 0.000 0.549 186 T N 5.400 119.558 114.554 -0.659 0.000 2.829 186 T HA 0.365 4.715 4.350 0.001 0.000 0.293 186 T C 0.903 175.479 174.700 -0.206 0.000 0.970 186 T CA 1.162 63.036 62.100 -0.378 0.000 1.168 186 T CB 0.059 68.684 68.868 -0.405 0.000 0.911 186 T HN 1.070 nan 8.240 nan 0.000 0.535 187 G N 2.707 111.515 108.800 0.015 0.000 2.179 187 G HA2 -0.198 3.762 3.960 0.001 0.000 0.220 187 G HA3 -0.198 3.762 3.960 0.001 0.000 0.220 187 G C 0.446 175.467 174.900 0.201 0.000 0.990 187 G CA 0.044 45.229 45.100 0.140 0.000 0.646 187 G HN 0.568 nan 8.290 nan 0.000 0.517 188 I N 0.869 121.553 120.570 0.191 0.000 4.518 188 I HA 0.253 4.423 4.170 0.001 0.000 0.247 188 I C 1.743 177.932 176.117 0.121 0.000 0.994 188 I CA 1.280 62.689 61.300 0.182 0.000 2.009 188 I CB -1.042 37.093 38.000 0.225 0.000 1.547 188 I HN 0.103 nan 8.210 nan 0.000 0.463 189 D N 0.186 120.655 120.400 0.115 0.000 2.350 189 D HA 0.075 4.716 4.640 0.001 0.000 0.213 189 D C 0.451 176.795 176.300 0.073 0.000 1.031 189 D CA 0.366 54.417 54.000 0.085 0.000 0.861 189 D CB 0.285 41.132 40.800 0.078 0.000 0.926 189 D HN -0.003 nan 8.370 nan 0.000 0.520 190 S N 0.277 116.014 115.700 0.062 0.000 2.503 190 S HA 0.285 4.756 4.470 0.001 0.000 0.301 190 S C -0.252 174.355 174.600 0.012 0.000 1.087 190 S CA -0.720 57.500 58.200 0.034 0.000 1.042 190 S CB 2.596 65.805 63.200 0.016 0.000 1.043 190 S HN -0.021 nan 8.310 nan 0.000 0.489 191 E N 1.099 121.295 120.200 -0.006 0.000 2.349 191 E HA 0.237 4.587 4.350 0.001 0.000 0.262 191 E C -1.316 175.256 176.600 -0.047 0.000 1.088 191 E CA -0.208 56.186 56.400 -0.010 0.000 0.899 191 E CB 0.919 30.612 29.700 -0.012 0.000 1.044 191 E HN 0.615 nan 8.360 nan 0.000 0.420 192 Y N 0.859 121.090 120.300 -0.115 0.000 2.341 192 Y HA 0.201 4.752 4.550 0.001 0.000 0.338 192 Y C -0.488 175.341 175.900 -0.118 0.000 0.965 192 Y CA -0.585 57.433 58.100 -0.136 0.000 1.108 192 Y CB 1.043 39.463 38.460 -0.068 0.000 1.180 192 Y HN 0.330 nan 8.280 nan 0.000 0.458 193 E N 6.525 126.242 120.200 -0.806 0.000 2.014 193 E HA 0.183 4.534 4.350 0.001 0.000 0.275 193 E C -0.774 175.332 176.600 -0.824 0.000 0.997 193 E CA -0.603 55.444 56.400 -0.588 0.000 0.804 193 E CB 0.690 30.187 29.700 -0.338 0.000 1.090 193 E HN 0.539 nan 8.360 nan 0.000 0.401 194 K N 3.375 123.435 120.400 -0.568 0.000 2.414 194 K HA 0.126 4.446 4.320 0.001 0.000 0.272 194 K C -2.248 174.083 176.600 -0.447 0.000 0.993 194 K CA -1.494 54.462 56.287 -0.552 0.000 0.964 194 K CB -0.179 32.136 32.500 -0.309 0.000 0.925 194 K HN 0.188 nan 8.250 nan 0.000 0.487 195 P HA -0.018 nan 4.420 nan 0.000 0.268 195 P C -0.230 176.993 177.300 -0.129 0.000 1.205 195 P CA 0.161 63.123 63.100 -0.230 0.000 0.771 195 P CB 0.675 32.293 31.700 -0.136 0.000 0.858 196 E N 1.831 121.990 120.200 -0.069 0.000 2.045 196 E HA 0.072 4.423 4.350 0.001 0.000 0.190 196 E C 0.633 177.240 176.600 0.011 0.000 0.968 196 E CA 0.686 57.070 56.400 -0.027 0.000 0.813 196 E CB -0.018 29.663 29.700 -0.031 0.000 0.780 196 E HN 0.427 nan 8.360 nan 0.000 0.455 197 A N 2.355 125.184 122.820 0.016 0.000 3.219 197 A HA 0.272 4.592 4.320 0.001 0.000 0.314 197 A C -2.341 175.283 177.584 0.066 0.000 1.081 197 A CA -1.149 50.911 52.037 0.039 0.000 0.995 197 A CB -0.247 18.769 19.000 0.026 0.000 1.067 197 A HN 0.051 nan 8.150 nan 0.000 0.533 198 P HA 0.291 nan 4.420 nan 0.000 0.274 198 P C 0.175 177.552 177.300 0.128 0.000 1.231 198 P CA -0.065 63.112 63.100 0.129 0.000 0.790 198 P CB 1.193 33.002 31.700 0.181 0.000 0.951 199 E N 0.067 120.354 120.200 0.146 0.000 2.204 199 E HA -0.009 4.342 4.350 0.001 0.000 0.195 199 E C 0.374 177.038 176.600 0.106 0.000 0.990 199 E CA 1.037 57.525 56.400 0.147 0.000 0.821 199 E CB -0.186 29.654 29.700 0.234 0.000 0.750 199 E HN 0.277 nan 8.360 nan 0.000 0.477 200 L N -1.050 120.237 121.223 0.106 0.000 2.505 200 L HA 0.394 4.735 4.340 0.001 0.000 0.259 200 L C -1.742 175.185 176.870 0.095 0.000 0.952 200 L CA -0.874 54.007 54.840 0.068 0.000 0.840 200 L CB 2.235 44.306 42.059 0.020 0.000 1.358 200 L HN -0.305 nan 8.230 nan 0.000 0.409 201 V N 5.509 125.458 119.914 0.058 0.000 2.378 201 V HA 0.455 4.575 4.120 0.001 0.000 0.288 201 V C -0.267 175.788 176.094 -0.067 0.000 1.016 201 V CA -0.453 61.863 62.300 0.027 0.000 0.840 201 V CB 1.448 33.300 31.823 0.048 0.000 0.994 201 V HN 0.581 nan 8.190 nan 0.000 0.431 202 L N 5.880 127.029 121.223 -0.125 0.000 2.255 202 L HA 0.471 4.812 4.340 0.001 0.000 0.289 202 L C 0.299 177.046 176.870 -0.204 0.000 1.046 202 L CA -0.507 54.249 54.840 -0.140 0.000 0.816 202 L CB 0.926 42.915 42.059 -0.117 0.000 1.197 202 L HN 0.472 nan 8.230 nan 0.000 0.427 203 K N 2.523 122.826 120.400 -0.161 0.000 2.250 203 K HA 0.151 4.471 4.320 0.001 0.000 0.285 203 K C 1.076 177.596 176.600 -0.134 0.000 1.097 203 K CA -0.101 56.088 56.287 -0.164 0.000 0.913 203 K CB 1.166 33.594 32.500 -0.120 0.000 1.179 203 K HN 0.610 nan 8.250 nan 0.000 0.462 204 T N -2.149 112.316 114.554 -0.148 0.000 3.065 204 T HA -0.065 4.286 4.350 0.001 0.000 0.252 204 T C 0.923 175.560 174.700 -0.105 0.000 1.099 204 T CA 0.202 62.231 62.100 -0.118 0.000 1.063 204 T CB 0.045 68.842 68.868 -0.118 0.000 0.948 204 T HN 0.405 nan 8.240 nan 0.000 0.506 205 D N 2.503 122.833 120.400 -0.116 0.000 2.310 205 D HA -0.084 4.556 4.640 0.001 0.000 0.212 205 D C 1.803 178.060 176.300 -0.071 0.000 0.965 205 D CA 1.293 55.232 54.000 -0.103 0.000 0.879 205 D CB -0.250 40.480 40.800 -0.117 0.000 0.921 205 D HN 0.677 nan 8.370 nan 0.000 0.510 206 S N -1.696 113.964 115.700 -0.067 0.000 2.648 206 S HA 0.125 4.595 4.470 0.001 0.000 0.270 206 S C 0.640 175.210 174.600 -0.050 0.000 1.082 206 S CA -0.486 57.684 58.200 -0.050 0.000 1.116 206 S CB -0.058 63.116 63.200 -0.044 0.000 1.040 206 S HN 0.314 nan 8.310 nan 0.000 0.572 207 C N 3.451 122.715 119.300 -0.060 0.000 2.350 207 C HA 0.660 5.120 4.460 0.001 0.000 0.348 207 C C 0.060 175.016 174.990 -0.057 0.000 1.260 207 C CA -0.459 58.524 59.018 -0.059 0.000 1.966 207 C CB -0.186 27.513 27.740 -0.068 0.000 2.380 207 C HN 0.483 nan 8.230 nan 0.000 0.535 208 D N 2.352 122.722 120.400 -0.050 0.000 2.352 208 D HA 0.084 4.725 4.640 0.001 0.000 0.238 208 D C 1.153 177.422 176.300 -0.052 0.000 1.286 208 D CA -0.197 53.775 54.000 -0.045 0.000 0.923 208 D CB 0.674 41.451 40.800 -0.037 0.000 1.146 208 D HN 0.343 nan 8.370 nan 0.000 0.471 209 V N 0.949 120.836 119.914 -0.046 0.000 2.323 209 V HA -0.173 3.947 4.120 0.001 0.000 0.244 209 V C 1.826 177.889 176.094 -0.052 0.000 1.041 209 V CA 1.316 63.587 62.300 -0.049 0.000 1.025 209 V CB -0.438 31.362 31.823 -0.039 0.000 0.656 209 V HN 0.413 nan 8.190 nan 0.000 0.451 210 N N 0.308 118.984 118.700 -0.040 0.000 2.309 210 N HA -0.145 4.595 4.740 0.001 0.000 0.182 210 N C 1.447 176.918 175.510 -0.066 0.000 1.018 210 N CA 1.310 54.335 53.050 -0.041 0.000 0.876 210 N CB -0.332 38.145 38.487 -0.016 0.000 0.972 210 N HN 0.456 nan 8.380 nan 0.000 0.434 211 D N 0.133 120.496 120.400 -0.062 0.000 2.149 211 D HA 0.001 4.642 4.640 0.001 0.000 0.201 211 D C 1.905 178.152 176.300 -0.089 0.000 0.972 211 D CA 0.438 54.396 54.000 -0.071 0.000 0.835 211 D CB -0.243 40.523 40.800 -0.057 0.000 0.966 211 D HN 0.185 nan 8.370 nan 0.000 0.476 212 C N 0.019 119.266 119.300 -0.088 0.000 2.429 212 C HA -0.065 4.396 4.460 0.001 0.000 0.277 212 C C 2.865 177.780 174.990 -0.125 0.000 1.262 212 C CA 0.223 59.182 59.018 -0.099 0.000 1.733 212 C CB -0.779 26.907 27.740 -0.091 0.000 2.010 212 C HN 0.168 nan 8.230 nan 0.000 0.483 213 V N 0.383 120.215 119.914 -0.136 0.000 2.407 213 V HA -0.238 3.882 4.120 0.001 0.000 0.248 213 V C 2.507 178.430 176.094 -0.285 0.000 1.055 213 V CA 2.021 64.203 62.300 -0.198 0.000 1.049 213 V CB -0.781 30.933 31.823 -0.181 0.000 0.662 213 V HN 0.467 nan 8.190 nan 0.000 0.455 214 Q N -0.244 119.413 119.800 -0.239 0.000 2.167 214 Q HA -0.147 4.193 4.340 0.001 0.000 0.202 214 Q C 2.279 178.154 176.000 -0.207 0.000 0.970 214 Q CA 1.497 57.148 55.803 -0.253 0.000 0.855 214 Q CB -0.265 28.375 28.738 -0.165 0.000 0.911 214 Q HN 0.683 nan 8.270 nan 0.000 0.438 215 Q N -1.005 118.697 119.800 -0.162 0.000 2.050 215 Q HA -0.122 4.219 4.340 0.001 0.000 0.202 215 Q C 2.022 177.928 176.000 -0.156 0.000 0.980 215 Q CA 1.758 57.480 55.803 -0.134 0.000 0.840 215 Q CB -0.031 28.645 28.738 -0.104 0.000 0.898 215 Q HN 0.276 nan 8.270 nan 0.000 0.424 216 V N 0.413 120.221 119.914 -0.178 0.000 2.343 216 V HA -0.223 3.897 4.120 0.001 0.000 0.247 216 V C 2.315 178.258 176.094 -0.251 0.000 1.051 216 V CA 1.393 63.574 62.300 -0.199 0.000 1.036 216 V CB -0.614 31.098 31.823 -0.184 0.000 0.654 216 V HN 0.161 nan 8.190 nan 0.000 0.451 217 V N 0.176 119.912 119.914 -0.296 0.000 2.343 217 V HA -0.227 3.893 4.120 0.001 0.000 0.247 217 V C 2.640 178.598 176.094 -0.228 0.000 1.051 217 V CA 1.987 64.095 62.300 -0.319 0.000 1.036 217 V CB -0.640 30.877 31.823 -0.509 0.000 0.654 217 V HN 0.624 nan 8.190 nan 0.000 0.451 218 E N -0.088 119.996 120.200 -0.194 0.000 2.058 218 E HA -0.269 4.081 4.350 0.001 0.000 0.194 218 E C 2.202 178.717 176.600 -0.142 0.000 0.997 218 E CA 1.525 57.842 56.400 -0.138 0.000 0.801 218 E CB -0.507 29.126 29.700 -0.111 0.000 0.746 218 E HN 0.507 nan 8.360 nan 0.000 0.450 219 L N 1.143 122.261 121.223 -0.174 0.000 2.013 219 L HA -0.189 4.152 4.340 0.001 0.000 0.212 219 L C 2.313 178.997 176.870 -0.311 0.000 1.073 219 L CA 1.583 56.296 54.840 -0.210 0.000 0.753 219 L CB -0.428 41.493 42.059 -0.231 0.000 0.890 219 L HN 0.045 nan 8.230 nan 0.000 0.432 220 L N -0.720 120.287 121.223 -0.359 0.000 2.156 220 L HA -0.144 4.197 4.340 0.001 0.000 0.208 220 L C 2.233 178.994 176.870 -0.182 0.000 1.095 220 L CA 1.350 55.972 54.840 -0.364 0.000 0.770 220 L CB -0.741 41.130 42.059 -0.314 0.000 0.914 220 L HN 0.418 nan 8.230 nan 0.000 0.439 221 N N 0.124 118.741 118.700 -0.138 0.000 2.036 221 N HA -0.236 4.504 4.740 0.001 0.000 0.195 221 N C 1.628 177.108 175.510 -0.049 0.000 1.037 221 N CA 1.489 54.494 53.050 -0.075 0.000 0.855 221 N CB -0.069 38.377 38.487 -0.068 0.000 1.033 221 N HN 0.405 nan 8.380 nan 0.000 0.423 222 E N 0.233 120.398 120.200 -0.058 0.000 2.204 222 E HA -0.076 4.275 4.350 0.001 0.000 0.195 222 E C 1.078 177.684 176.600 0.011 0.000 0.990 222 E CA 0.660 57.047 56.400 -0.021 0.000 0.821 222 E CB 0.206 29.894 29.700 -0.020 0.000 0.750 222 E HN 0.228 nan 8.360 nan 0.000 0.477 223 R N 0.734 121.235 120.500 0.001 0.000 2.388 223 R HA 0.040 4.380 4.340 0.001 0.000 0.247 223 R C -0.465 175.892 176.300 0.094 0.000 0.931 223 R CA 0.191 56.346 56.100 0.092 0.000 1.082 223 R CB 0.043 30.461 30.300 0.198 0.000 1.135 223 R HN 0.095 nan 8.270 nan 0.000 0.525 224 D N -0.595 119.833 120.400 0.045 0.000 3.076 224 D HA -0.166 4.474 4.640 0.001 0.000 0.218 224 D C 0.781 177.109 176.300 0.046 0.000 1.156 224 D CA 0.662 54.690 54.000 0.048 0.000 0.921 224 D CB -0.605 40.234 40.800 0.065 0.000 1.113 224 D HN 0.190 nan 8.370 nan 0.000 0.418 225 I N -0.977 119.610 120.570 0.028 0.000 2.731 225 I HA 0.071 4.241 4.170 0.001 0.000 0.260 225 I C 0.829 176.943 176.117 -0.005 0.000 1.138 225 I CA 0.675 61.983 61.300 0.014 0.000 1.461 225 I CB -0.214 37.798 38.000 0.020 0.000 1.128 225 I HN -0.002 nan 8.210 nan 0.000 0.438 226 L N 1.692 122.904 121.223 -0.019 0.000 2.333 226 L HA 0.465 4.805 4.340 0.001 0.000 0.280 226 L C -2.090 174.784 176.870 0.006 0.000 1.004 226 L CA -1.603 53.234 54.840 -0.005 0.000 0.820 226 L CB 1.017 43.063 42.059 -0.023 0.000 1.247 226 L HN -0.126 nan 8.230 nan 0.000 0.416 227 P HA 0.000 nan 4.420 nan 0.000 0.216 227 P CA 0.000 63.116 63.100 0.026 0.000 0.800 227 P CB 0.000 31.721 31.700 0.035 0.000 0.726