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 1amh_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcQEN SVPYQVSLNX XSGYHFcGGS LINDQWVVSA AHcYKSRIQX DATA SEQUENCE VRLGEHNINV LEGNEQFVNA AKIIKHPNFD RKTLNNDIML IKLSSPVKLN DATA SEQUENCE ARVATVALPS XScAPXAGTQ cLISGWGNTL SSGVNEPDLL QcLDAPLLPQ DATA SEQUENCE ADcEASYPGK ITDNMVcVFL EGKSScQGDS GGPVVcNGEX XXXLQGIVSW DATA SEQUENCE GYXGcLPDNP GVYTKVcNYV DWIQDTIAAN 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.133 176.117 0.027 0.000 1.063 16 I CA 0.000 61.318 61.300 0.030 0.000 1.566 16 I CB 0.000 37.987 38.000 -0.022 0.000 1.214 17 V N 1.742 121.682 119.914 0.044 0.000 2.513 17 V HA 0.808 4.929 4.120 0.001 0.000 0.299 17 V C 0.915 177.025 176.094 0.027 0.000 1.035 17 V CA -0.110 62.212 62.300 0.037 0.000 0.889 17 V CB 1.109 32.962 31.823 0.049 0.000 0.988 17 V HN 1.177 nan 8.190 nan 0.000 0.440 18 G N 2.452 111.260 108.800 0.014 0.000 2.246 18 G HA2 -0.017 3.944 3.960 0.001 0.000 0.273 18 G HA3 -0.017 3.944 3.960 0.001 0.000 0.273 18 G C 0.347 175.259 174.900 0.020 0.000 1.055 18 G CA 0.291 45.393 45.100 0.003 0.000 0.851 18 G HN 1.529 nan 8.290 nan 0.000 0.500 19 G N -0.996 107.818 108.800 0.023 0.000 3.075 19 G HA2 0.936 4.897 3.960 0.001 0.000 0.253 19 G HA3 0.936 4.897 3.960 0.001 0.000 0.253 19 G C -0.581 174.364 174.900 0.075 0.000 1.353 19 G CA -0.558 44.550 45.100 0.014 0.000 1.051 19 G HN 1.234 nan 8.290 nan 0.000 0.553 20 Y N -2.588 117.706 120.300 -0.009 0.000 2.512 20 Y HA 0.677 5.228 4.550 0.001 0.000 0.348 20 Y C -0.035 175.855 175.900 -0.017 0.000 0.990 20 Y CA -1.452 56.642 58.100 -0.010 0.000 1.033 20 Y CB 0.781 39.238 38.460 -0.005 0.000 1.259 20 Y HN 0.395 nan 8.280 nan 0.000 0.461 21 T N 3.180 117.801 114.554 0.112 0.000 2.784 21 T HA 0.128 4.478 4.350 0.001 0.000 0.291 21 T C 0.115 174.908 174.700 0.156 0.000 0.942 21 T CA -0.213 61.919 62.100 0.053 0.000 1.161 21 T CB -0.779 68.141 68.868 0.088 0.000 0.885 21 T HN 0.795 nan 8.240 nan 0.000 0.534 22 c N 4.270 122.898 118.600 0.046 0.000 2.702 22 c HA 0.057 4.628 4.570 0.001 0.000 0.411 22 c C 1.345 175.542 174.090 0.178 0.000 1.286 22 c CA -0.772 55.625 56.329 0.113 0.000 1.979 22 c CB -0.431 42.076 42.510 -0.006 0.000 2.728 22 c HN 0.704 nan 8.230 nan 0.000 0.652 23 Q N 1.022 120.876 119.800 0.090 0.000 2.332 23 Q HA 0.099 4.440 4.340 0.001 0.000 0.263 23 Q C 0.266 176.145 176.000 -0.202 0.000 0.979 23 Q CA 0.119 55.910 55.803 -0.021 0.000 0.885 23 Q CB 0.524 29.256 28.738 -0.010 0.000 1.218 23 Q HN 0.704 nan 8.270 nan 0.000 0.405 24 E N 2.607 122.557 120.200 -0.416 0.000 2.868 24 E HA -0.249 4.102 4.350 0.001 0.000 0.246 24 E C -0.665 175.741 176.600 -0.323 0.000 0.962 24 E CA 0.380 56.370 56.400 -0.683 0.000 0.955 24 E CB -0.150 29.299 29.700 -0.418 0.000 0.903 24 E HN 0.597 nan 8.360 nan 0.000 0.524 25 N N 2.290 120.839 118.700 -0.253 0.000 2.735 25 N HA -0.234 4.507 4.740 0.001 0.000 0.248 25 N C 0.088 175.542 175.510 -0.093 0.000 1.083 25 N CA 0.968 53.957 53.050 -0.102 0.000 0.703 25 N CB -0.961 37.485 38.487 -0.068 0.000 1.005 25 N HN 0.500 nan 8.380 nan 0.000 0.550 26 S N -2.718 112.923 115.700 -0.099 0.000 2.548 26 S HA 0.220 4.691 4.470 0.001 0.000 0.215 26 S C 0.551 175.076 174.600 -0.125 0.000 0.976 26 S CA 0.006 58.162 58.200 -0.073 0.000 0.908 26 S CB 0.737 63.917 63.200 -0.033 0.000 0.781 26 S HN 0.109 nan 8.310 nan 0.000 0.519 27 V N 3.046 122.822 119.914 -0.231 0.000 2.326 27 V HA 0.341 4.462 4.120 0.001 0.000 0.254 27 V C -2.168 173.579 176.094 -0.578 0.000 1.022 27 V CA -1.445 60.519 62.300 -0.560 0.000 1.074 27 V CB 0.670 32.175 31.823 -0.529 0.000 1.305 27 V HN 0.163 nan 8.190 nan 0.000 0.506 28 P HA -0.105 nan 4.420 nan 0.000 0.236 28 P C 0.746 178.003 177.300 -0.072 0.000 1.172 28 P CA 1.085 64.105 63.100 -0.135 0.000 0.759 28 P CB -0.160 31.531 31.700 -0.014 0.000 0.843 29 Y N -2.358 117.967 120.300 0.041 0.000 2.467 29 Y HA 0.445 4.996 4.550 0.001 0.000 0.250 29 Y C 0.923 176.858 175.900 0.058 0.000 1.155 29 Y CA -1.185 56.942 58.100 0.046 0.000 1.249 29 Y CB -1.003 37.477 38.460 0.034 0.000 1.146 29 Y HN -0.177 nan 8.280 nan 0.000 0.524 30 Q N 2.890 122.647 119.800 -0.072 0.000 2.288 30 Q HA 0.465 4.806 4.340 0.001 0.000 0.258 30 Q C -0.359 175.738 176.000 0.162 0.000 0.957 30 Q CA -0.556 55.278 55.803 0.050 0.000 0.919 30 Q CB 1.294 29.960 28.738 -0.119 0.000 1.185 30 Q HN 0.351 nan 8.270 nan 0.000 0.408 31 V N 0.729 120.760 119.914 0.196 0.000 3.166 31 V HA 0.842 4.963 4.120 0.001 0.000 0.317 31 V C -0.675 175.544 176.094 0.209 0.000 1.136 31 V CA -0.810 61.597 62.300 0.179 0.000 1.035 31 V CB 2.033 33.919 31.823 0.104 0.000 1.110 31 V HN 0.692 nan 8.190 nan 0.000 0.450 32 S N 1.523 117.270 115.700 0.078 0.000 2.659 32 S HA 0.644 5.114 4.470 0.001 0.000 0.312 32 S C -1.048 173.468 174.600 -0.141 0.000 1.114 32 S CA -0.502 57.692 58.200 -0.009 0.000 1.063 32 S CB 0.647 63.707 63.200 -0.234 0.000 0.996 32 S HN 0.703 nan 8.310 nan 0.000 0.478 33 L N 5.328 126.361 121.223 -0.317 0.000 2.385 33 L HA 0.456 4.797 4.340 0.001 0.000 0.281 33 L C 0.545 177.142 176.870 -0.455 0.000 1.106 33 L CA 0.435 54.977 54.840 -0.497 0.000 0.856 33 L CB 0.027 41.505 42.059 -0.967 0.000 1.186 33 L HN 0.771 nan 8.230 nan 0.000 0.453 38 G N 1.443 110.244 108.800 0.000 0.000 2.317 38 G HA2 -0.209 3.752 3.960 0.001 0.000 0.227 38 G HA3 -0.209 3.752 3.960 0.001 0.000 0.227 38 G C -0.320 174.706 174.900 0.210 0.000 1.042 38 G CA 0.803 45.969 45.100 0.110 0.000 0.623 38 G HN 1.791 nan 8.290 nan 0.000 0.509 39 Y N -1.025 119.272 120.300 -0.004 0.000 2.552 39 Y HA 0.752 5.303 4.550 0.001 0.000 0.337 39 Y C -0.380 175.586 175.900 0.110 0.000 1.094 39 Y CA -1.887 56.231 58.100 0.030 0.000 1.028 39 Y CB 0.195 38.673 38.460 0.030 0.000 1.321 39 Y HN 0.530 nan 8.280 nan 0.000 0.456 40 H N 3.298 122.341 119.070 -0.046 0.000 2.964 40 H HA 0.238 4.794 4.556 0.001 0.000 0.328 40 H C -0.144 175.139 175.328 -0.075 0.000 1.030 40 H CA 0.685 56.646 56.048 -0.145 0.000 1.445 40 H CB 0.454 30.104 29.762 -0.187 0.000 1.449 40 H HN 0.710 nan 8.280 nan 0.000 0.581 41 F N 1.014 120.418 119.950 -0.910 0.000 2.876 41 F HA 0.432 4.960 4.527 0.001 0.000 0.344 41 F C -0.479 174.991 175.800 -0.551 0.000 1.029 41 F CA -0.683 56.926 58.000 -0.652 0.000 1.154 41 F CB -0.038 38.590 39.000 -0.621 0.000 1.040 41 F HN 0.515 nan 8.300 nan 0.000 0.576 42 c N 0.126 117.943 118.600 -1.305 0.000 3.284 42 c HA 0.833 5.404 4.570 0.001 0.000 0.348 42 c C 0.350 174.179 174.090 -0.434 0.000 1.448 42 c CA -0.414 55.475 56.329 -0.732 0.000 1.223 42 c CB 1.281 43.353 42.510 -0.730 0.000 1.588 42 c HN 0.707 nan 8.230 nan 0.000 0.451 43 G N -0.698 108.021 108.800 -0.134 0.000 2.714 43 G HA2 0.867 4.828 3.960 0.001 0.000 0.292 43 G HA3 0.867 4.828 3.960 0.001 0.000 0.292 43 G C -0.663 174.232 174.900 -0.008 0.000 1.308 43 G CA 0.125 45.256 45.100 0.052 0.000 0.964 43 G HN 1.452 nan 8.290 nan 0.000 0.484 44 G N -1.449 107.386 108.800 0.060 0.000 2.548 44 G HA2 0.573 4.534 3.960 0.001 0.000 0.301 44 G HA3 0.573 4.534 3.960 0.001 0.000 0.301 44 G C -1.402 173.567 174.900 0.116 0.000 1.349 44 G CA -0.279 44.855 45.100 0.057 0.000 0.792 44 G HN 0.962 nan 8.290 nan 0.000 0.481 45 S N -0.750 115.020 115.700 0.116 0.000 2.538 45 S HA 0.547 5.017 4.470 0.001 0.000 0.288 45 S C -0.941 173.740 174.600 0.136 0.000 1.108 45 S CA -0.473 57.822 58.200 0.157 0.000 0.971 45 S CB 1.791 65.066 63.200 0.124 0.000 1.041 45 S HN 0.695 nan 8.310 nan 0.000 0.483 46 L N 4.353 125.673 121.223 0.161 0.000 2.319 46 L HA 0.462 4.803 4.340 0.001 0.000 0.280 46 L C 0.524 177.465 176.870 0.120 0.000 1.099 46 L CA 0.268 55.191 54.840 0.138 0.000 0.828 46 L CB 0.257 42.400 42.059 0.140 0.000 1.150 46 L HN 0.813 nan 8.230 nan 0.000 0.442 47 I N 0.733 121.373 120.570 0.117 0.000 4.154 47 I HA 0.470 4.641 4.170 0.001 0.000 0.334 47 I C -0.260 175.908 176.117 0.086 0.000 1.371 47 I CA -0.282 61.067 61.300 0.082 0.000 1.110 47 I CB -0.083 37.951 38.000 0.057 0.000 1.085 47 I HN 0.687 nan 8.210 nan 0.000 0.398 48 N N -0.195 118.579 118.700 0.123 0.000 3.373 48 N HA 0.041 4.782 4.740 0.001 0.000 0.275 48 N C -0.337 175.246 175.510 0.122 0.000 1.489 48 N CA -0.040 53.083 53.050 0.121 0.000 0.872 48 N CB -0.008 38.562 38.487 0.139 0.000 1.555 48 N HN -0.023 nan 8.380 nan 0.000 0.500 49 D N -1.655 118.807 120.400 0.103 0.000 2.363 49 D HA -0.040 4.601 4.640 0.001 0.000 0.226 49 D C 0.465 176.795 176.300 0.049 0.000 1.020 49 D CA 0.963 55.005 54.000 0.070 0.000 0.892 49 D CB 0.167 40.998 40.800 0.051 0.000 0.900 49 D HN 0.677 nan 8.370 nan 0.000 0.531 50 Q N -1.614 118.234 119.800 0.079 0.000 2.040 50 Q HA 0.185 4.526 4.340 0.001 0.000 0.212 50 Q C -1.160 174.686 176.000 -0.257 0.000 0.766 50 Q CA -0.452 55.306 55.803 -0.075 0.000 0.967 50 Q CB 0.744 29.422 28.738 -0.100 0.000 1.202 50 Q HN 0.111 nan 8.270 nan 0.000 0.446 51 W N -0.009 121.290 121.300 -0.002 0.000 2.915 51 W HA 0.648 5.309 4.660 0.001 0.000 0.337 51 W C -0.816 175.706 176.519 0.004 0.000 1.102 51 W CA -0.637 56.703 57.345 -0.008 0.000 1.224 51 W CB 1.642 31.085 29.460 -0.028 0.000 1.416 51 W HN -0.290 nan 8.180 nan 0.000 0.503 52 V N 2.878 122.935 119.914 0.238 0.000 2.823 52 V HA 0.628 4.748 4.120 0.001 0.000 0.312 52 V C -1.045 175.146 176.094 0.162 0.000 1.072 52 V CA -1.220 61.172 62.300 0.154 0.000 0.937 52 V CB 2.031 33.904 31.823 0.082 0.000 1.013 52 V HN 0.316 nan 8.190 nan 0.000 0.430 53 V N 2.940 122.926 119.914 0.121 0.000 2.555 53 V HA 0.900 5.021 4.120 0.001 0.000 0.302 53 V C -0.196 175.940 176.094 0.070 0.000 1.038 53 V CA 0.415 62.779 62.300 0.106 0.000 0.887 53 V CB 1.973 33.852 31.823 0.094 0.000 0.991 53 V HN 1.065 nan 8.190 nan 0.000 0.434 54 S N 4.327 120.057 115.700 0.050 0.000 2.880 54 S HA 0.883 5.354 4.470 0.001 0.000 0.308 54 S C -0.549 174.030 174.600 -0.034 0.000 1.195 54 S CA 0.005 58.204 58.200 -0.002 0.000 0.866 54 S CB 1.626 64.802 63.200 -0.040 0.000 1.254 54 S HN 1.568 nan 8.310 nan 0.000 0.571 55 A N 0.612 123.370 122.820 -0.102 0.000 2.310 55 A HA 0.742 5.063 4.320 0.001 0.000 0.299 55 A C 1.149 178.585 177.584 -0.247 0.000 1.147 55 A CA 0.159 52.107 52.037 -0.149 0.000 0.818 55 A CB 0.409 19.310 19.000 -0.166 0.000 1.096 55 A HN 1.371 nan 8.150 nan 0.000 0.495 56 A N 1.095 123.690 122.820 -0.374 0.000 2.019 56 A HA -0.131 4.189 4.320 0.001 0.000 0.219 56 A C 1.670 178.971 177.584 -0.471 0.000 1.164 56 A CA 1.685 53.344 52.037 -0.630 0.000 0.644 56 A CB -0.871 17.262 19.000 -1.446 0.000 0.805 56 A HN 1.053 nan 8.150 nan 0.000 0.449 57 H N -2.590 116.317 119.070 -0.270 0.000 2.556 57 H HA 0.057 4.614 4.556 0.002 0.000 0.268 57 H C 0.971 176.382 175.328 0.139 0.000 0.996 57 H CA 1.005 57.106 56.048 0.088 0.000 1.157 57 H CB -0.667 29.223 29.762 0.212 0.000 1.355 57 H HN 0.362 nan 8.280 nan 0.000 0.597 58 c N 1.501 119.952 118.600 -0.249 0.000 2.614 58 c HA 0.125 4.696 4.570 0.001 0.000 0.299 58 c C 0.488 174.691 174.090 0.189 0.000 1.293 58 c CA -0.698 55.613 56.329 -0.030 0.000 1.713 58 c CB -2.434 39.972 42.510 -0.173 0.000 1.890 58 c HN 0.519 nan 8.230 nan 0.000 0.602 59 Y N 3.000 123.310 120.300 0.017 0.000 2.442 59 Y HA 0.339 4.889 4.550 0.001 0.000 0.330 59 Y C 0.346 176.247 175.900 0.001 0.000 1.129 59 Y CA 0.797 58.912 58.100 0.024 0.000 1.365 59 Y CB 0.098 38.565 38.460 0.011 0.000 1.233 59 Y HN 0.219 nan 8.280 nan 0.000 0.529 60 K N 3.276 123.301 120.400 -0.625 0.000 2.502 60 K HA 0.187 4.507 4.320 0.001 0.000 0.257 60 K C 0.453 176.630 176.600 -0.705 0.000 0.938 60 K CA -0.149 55.816 56.287 -0.538 0.000 0.819 60 K CB 2.105 34.322 32.500 -0.472 0.000 1.333 60 K HN 0.676 nan 8.250 nan 0.000 0.434 61 S N 0.969 116.420 115.700 -0.415 0.000 2.428 61 S HA -0.007 4.464 4.470 0.001 0.000 0.230 61 S C 0.644 175.123 174.600 -0.202 0.000 1.014 61 S CA 0.527 58.569 58.200 -0.264 0.000 0.957 61 S CB 0.091 63.236 63.200 -0.093 0.000 0.784 61 S HN 0.415 nan 8.310 nan 0.000 0.499 62 R N 0.718 121.098 120.500 -0.199 0.000 2.507 62 R HA 0.582 4.922 4.340 0.001 0.000 0.298 62 R C -1.494 174.719 176.300 -0.145 0.000 1.087 62 R CA -0.287 55.728 56.100 -0.143 0.000 0.917 62 R CB 0.930 31.167 30.300 -0.106 0.000 1.173 62 R HN 0.357 nan 8.270 nan 0.000 0.472 63 I N 1.525 122.029 120.570 -0.110 0.000 2.545 63 I HA 0.348 4.519 4.170 0.001 0.000 0.292 63 I C 0.204 176.292 176.117 -0.049 0.000 1.040 63 I CA -0.750 60.521 61.300 -0.048 0.000 1.068 63 I CB 2.595 40.596 38.000 0.003 0.000 1.251 63 I HN 0.349 nan 8.210 nan 0.000 0.424 67 R N 4.099 124.593 120.500 -0.010 0.000 2.343 67 R HA 0.818 5.159 4.340 0.001 0.000 0.320 67 R C -1.356 175.032 176.300 0.147 0.000 0.956 67 R CA -0.629 55.534 56.100 0.105 0.000 0.836 67 R CB 1.798 32.031 30.300 -0.112 0.000 1.151 67 R HN 0.498 nan 8.270 nan 0.000 0.450 68 L N 0.311 121.655 121.223 0.201 0.000 2.313 68 L HA 0.575 4.916 4.340 0.001 0.000 0.268 68 L C 1.078 178.026 176.870 0.129 0.000 1.010 68 L CA -0.394 54.532 54.840 0.142 0.000 0.814 68 L CB 1.525 43.645 42.059 0.102 0.000 1.304 68 L HN 0.822 nan 8.230 nan 0.000 0.441 69 G N 0.396 109.264 108.800 0.113 0.000 2.338 69 G HA2 -0.250 3.711 3.960 0.001 0.000 0.296 69 G HA3 -0.250 3.711 3.960 0.001 0.000 0.296 69 G C -0.160 174.818 174.900 0.130 0.000 1.040 69 G CA 0.257 45.413 45.100 0.093 0.000 1.004 69 G HN 0.630 nan 8.290 nan 0.000 0.509 70 E N -1.831 118.494 120.200 0.209 0.000 2.256 70 E HA 0.683 5.034 4.350 0.001 0.000 0.267 70 E C 0.628 177.491 176.600 0.438 0.000 0.892 70 E CA -0.953 55.605 56.400 0.262 0.000 0.775 70 E CB 1.261 31.064 29.700 0.172 0.000 1.207 70 E HN 0.348 nan 8.360 nan 0.000 0.420 71 H N 1.877 121.110 119.070 0.270 0.000 2.381 71 H HA 0.266 4.823 4.556 0.002 0.000 0.252 71 H C -0.240 175.304 175.328 0.361 0.000 0.920 71 H CA 0.044 56.259 56.048 0.277 0.000 1.100 71 H CB 0.647 30.480 29.762 0.118 0.000 1.435 71 H HN 0.298 nan 8.280 nan 0.000 0.454 72 N N 1.417 120.249 118.700 0.219 0.000 2.678 72 N HA 0.050 4.791 4.740 0.001 0.000 0.231 72 N C 0.749 176.274 175.510 0.026 0.000 1.038 72 N CA -0.052 53.063 53.050 0.109 0.000 0.932 72 N CB -0.006 38.543 38.487 0.104 0.000 1.176 72 N HN 0.550 nan 8.380 nan 0.000 0.511 73 I N 2.849 123.352 120.570 -0.113 0.000 2.623 73 I HA -0.236 3.935 4.170 0.001 0.000 0.261 73 I C 0.281 176.280 176.117 -0.196 0.000 1.204 73 I CA 1.166 62.236 61.300 -0.384 0.000 1.444 73 I CB 0.181 37.631 38.000 -0.916 0.000 1.094 73 I HN 0.466 nan 8.210 nan 0.000 0.451 74 N N -1.371 117.274 118.700 -0.093 0.000 2.203 74 N HA 0.186 4.927 4.740 0.001 0.000 0.207 74 N C -0.988 174.521 175.510 -0.002 0.000 1.130 74 N CA -0.103 52.920 53.050 -0.045 0.000 0.861 74 N CB 1.319 39.789 38.487 -0.029 0.000 1.005 74 N HN -0.034 nan 8.380 nan 0.000 0.507 75 V N 1.303 121.226 119.914 0.016 0.000 2.760 75 V HA 0.312 4.433 4.120 0.001 0.000 0.309 75 V C -0.802 175.322 176.094 0.051 0.000 1.077 75 V CA -0.927 61.394 62.300 0.035 0.000 0.910 75 V CB 2.347 34.194 31.823 0.040 0.000 1.008 75 V HN -0.001 nan 8.190 nan 0.000 0.424 76 L N 3.869 125.122 121.223 0.050 0.000 2.369 76 L HA 0.314 4.655 4.340 0.001 0.000 0.279 76 L C 1.162 178.048 176.870 0.028 0.000 1.108 76 L CA 0.764 55.630 54.840 0.043 0.000 0.852 76 L CB 0.481 42.558 42.059 0.031 0.000 1.169 76 L HN 0.715 nan 8.230 nan 0.000 0.452 77 E N 1.645 121.862 120.200 0.029 0.000 2.307 77 E HA 0.215 4.566 4.350 0.001 0.000 0.195 77 E C 1.458 178.060 176.600 0.003 0.000 0.975 77 E CA 0.680 57.097 56.400 0.028 0.000 0.878 77 E CB 0.361 30.094 29.700 0.055 0.000 0.845 77 E HN 0.943 nan 8.360 nan 0.000 0.488 78 G N 1.262 110.050 108.800 -0.020 0.000 2.481 78 G HA2 -0.230 3.731 3.960 0.001 0.000 0.200 78 G HA3 -0.230 3.731 3.960 0.001 0.000 0.200 78 G C 0.395 175.264 174.900 -0.051 0.000 1.012 78 G CA 0.009 45.086 45.100 -0.038 0.000 0.676 78 G HN 0.277 nan 8.290 nan 0.000 0.488 79 N N 1.460 120.139 118.700 -0.033 0.000 2.455 79 N HA 0.258 4.999 4.740 0.001 0.000 0.258 79 N C -0.250 175.233 175.510 -0.043 0.000 1.158 79 N CA 0.148 53.178 53.050 -0.033 0.000 0.893 79 N CB 0.687 39.168 38.487 -0.010 0.000 1.173 79 N HN 0.521 nan 8.380 nan 0.000 0.503 80 E N 0.757 120.895 120.200 -0.102 0.000 2.227 80 E HA 0.349 4.699 4.350 0.001 0.000 0.268 80 E C -0.605 175.839 176.600 -0.261 0.000 0.990 80 E CA -0.438 55.868 56.400 -0.157 0.000 0.856 80 E CB 1.434 30.991 29.700 -0.238 0.000 1.159 80 E HN 0.171 nan 8.360 nan 0.000 0.401 81 Q N 1.241 120.918 119.800 -0.204 0.000 2.271 81 Q HA 0.401 4.742 4.340 0.001 0.000 0.268 81 Q C -1.496 174.547 176.000 0.072 0.000 1.021 81 Q CA -0.664 55.049 55.803 -0.150 0.000 0.802 81 Q CB 1.567 30.287 28.738 -0.030 0.000 1.282 81 Q HN 0.349 nan 8.270 nan 0.000 0.431 82 F N 1.623 121.562 119.950 -0.019 0.000 2.449 82 F HA 0.582 5.109 4.527 0.002 0.000 0.342 82 F C -0.237 175.546 175.800 -0.029 0.000 1.127 82 F CA -1.214 56.771 58.000 -0.026 0.000 0.975 82 F CB 1.584 40.568 39.000 -0.027 0.000 1.146 82 F HN 0.146 nan 8.300 nan 0.000 0.444 83 V N 2.986 122.989 119.914 0.148 0.000 2.760 83 V HA 0.436 4.557 4.120 0.001 0.000 0.309 83 V C -0.246 175.854 176.094 0.010 0.000 1.077 83 V CA -1.150 61.182 62.300 0.055 0.000 0.910 83 V CB 2.047 33.881 31.823 0.018 0.000 1.008 83 V HN 0.546 nan 8.190 nan 0.000 0.424 84 N N 1.838 120.531 118.700 -0.011 0.000 2.467 84 N HA 0.548 5.289 4.740 0.001 0.000 0.262 84 N C 0.070 175.542 175.510 -0.064 0.000 1.234 84 N CA -0.111 52.916 53.050 -0.037 0.000 0.952 84 N CB 1.516 39.981 38.487 -0.036 0.000 1.158 84 N HN 0.975 nan 8.380 nan 0.000 0.463 85 A N 0.322 123.097 122.820 -0.074 0.000 2.320 85 A HA 0.536 4.857 4.320 0.001 0.000 0.287 85 A C 0.824 178.348 177.584 -0.099 0.000 1.181 85 A CA -0.290 51.688 52.037 -0.098 0.000 0.831 85 A CB 0.179 19.125 19.000 -0.089 0.000 1.102 85 A HN 0.725 nan 8.150 nan 0.000 0.513 86 A N 2.446 125.188 122.820 -0.130 0.000 2.147 86 A HA 0.380 4.701 4.320 0.001 0.000 0.211 86 A C 0.854 178.380 177.584 -0.096 0.000 1.160 86 A CA 0.992 52.962 52.037 -0.111 0.000 0.781 86 A CB 0.054 18.976 19.000 -0.130 0.000 0.842 86 A HN 0.735 nan 8.150 nan 0.000 0.475 87 K N -0.084 120.247 120.400 -0.115 0.000 2.575 87 K HA 0.526 4.847 4.320 0.001 0.000 0.255 87 K C -2.122 174.471 176.600 -0.011 0.000 0.953 87 K CA -0.412 55.845 56.287 -0.049 0.000 0.840 87 K CB 1.132 33.606 32.500 -0.042 0.000 1.303 87 K HN 0.158 nan 8.250 nan 0.000 0.438 88 I N 5.954 126.568 120.570 0.073 0.000 2.382 88 I HA 0.398 4.569 4.170 0.001 0.000 0.286 88 I C -0.400 175.871 176.117 0.257 0.000 1.002 88 I CA -0.789 60.601 61.300 0.150 0.000 1.135 88 I CB 1.444 39.510 38.000 0.110 0.000 1.288 88 I HN 0.428 nan 8.210 nan 0.000 0.448 89 I N 6.696 127.428 120.570 0.270 0.000 2.359 89 I HA 0.327 4.498 4.170 0.001 0.000 0.284 89 I C 0.075 176.386 176.117 0.323 0.000 1.018 89 I CA -0.649 60.821 61.300 0.282 0.000 1.173 89 I CB 0.966 39.132 38.000 0.276 0.000 1.326 89 I HN 0.502 nan 8.210 nan 0.000 0.462 90 K N 3.960 124.498 120.400 0.229 0.000 2.126 90 K HA 0.239 4.560 4.320 0.001 0.000 0.257 90 K C 0.194 176.896 176.600 0.170 0.000 1.007 90 K CA -0.689 55.681 56.287 0.138 0.000 0.928 90 K CB 0.779 33.259 32.500 -0.033 0.000 1.013 90 K HN 0.488 nan 8.250 nan 0.000 0.473 91 H N 2.900 121.909 119.070 -0.102 0.000 2.886 91 H HA 0.001 4.558 4.556 0.001 0.000 0.329 91 H C -1.860 173.402 175.328 -0.109 0.000 1.044 91 H CA -1.181 54.648 56.048 -0.365 0.000 1.456 91 H CB 1.150 30.493 29.762 -0.698 0.000 1.464 91 H HN 0.345 nan 8.280 nan 0.000 0.573 92 P HA -0.163 nan 4.420 nan 0.000 0.216 92 P C 0.272 177.525 177.300 -0.078 0.000 1.154 92 P CA 1.532 64.516 63.100 -0.193 0.000 0.865 92 P CB 0.288 31.848 31.700 -0.234 0.000 0.789 93 N N -1.773 116.902 118.700 -0.042 0.000 2.322 93 N HA 0.065 4.806 4.740 0.001 0.000 0.216 93 N C -0.154 175.486 175.510 0.216 0.000 1.144 93 N CA -0.208 52.921 53.050 0.132 0.000 0.830 93 N CB -0.837 37.761 38.487 0.185 0.000 1.034 93 N HN 0.084 nan 8.380 nan 0.000 0.484 94 F N 1.832 121.814 119.950 0.054 0.000 2.578 94 F HA 0.090 4.617 4.527 0.001 0.000 0.381 94 F C 0.340 176.126 175.800 -0.024 0.000 1.069 94 F CA -0.789 57.213 58.000 0.004 0.000 1.231 94 F CB 0.381 39.372 39.000 -0.015 0.000 1.086 94 F HN -0.007 nan 8.300 nan 0.000 0.564 95 D N 5.652 125.705 120.400 -0.578 0.000 2.441 95 D HA 0.229 4.869 4.640 0.001 0.000 0.231 95 D C 0.662 176.385 176.300 -0.962 0.000 1.073 95 D CA -0.464 53.181 54.000 -0.592 0.000 0.850 95 D CB 0.862 41.491 40.800 -0.284 0.000 1.062 95 D HN 0.545 nan 8.370 nan 0.000 0.524 96 R N 2.350 122.271 120.500 -0.964 0.000 2.280 96 R HA 0.029 4.370 4.340 0.001 0.000 0.207 96 R C 1.624 177.690 176.300 -0.389 0.000 1.043 96 R CA 0.863 56.536 56.100 -0.712 0.000 1.006 96 R CB 0.116 30.177 30.300 -0.398 0.000 0.885 96 R HN 0.342 nan 8.270 nan 0.000 0.467 97 K N -0.604 119.587 120.400 -0.348 0.000 2.067 97 K HA 0.017 4.338 4.320 0.001 0.000 0.203 97 K C 1.625 178.037 176.600 -0.313 0.000 1.048 97 K CA 1.645 57.771 56.287 -0.268 0.000 0.954 97 K CB 0.156 32.532 32.500 -0.207 0.000 0.737 97 K HN 0.286 nan 8.250 nan 0.000 0.444 98 T N -1.493 112.870 114.554 -0.319 0.000 3.040 98 T HA 0.233 4.584 4.350 0.001 0.000 0.250 98 T C 0.876 175.340 174.700 -0.393 0.000 1.058 98 T CA -0.275 61.617 62.100 -0.346 0.000 0.988 98 T CB -0.033 68.703 68.868 -0.221 0.000 0.993 98 T HN 0.176 nan 8.240 nan 0.000 0.519 99 L N 0.392 121.420 121.223 -0.325 0.000 4.291 99 L HA -0.172 4.169 4.340 0.001 0.000 0.413 99 L C 0.144 177.050 176.870 0.060 0.000 1.162 99 L CA 0.061 54.827 54.840 -0.123 0.000 0.961 99 L CB -2.088 39.799 42.059 -0.287 0.000 2.095 99 L HN 0.415 nan 8.230 nan 0.000 0.838 100 N N 1.215 119.912 118.700 -0.004 0.000 2.525 100 N HA 0.169 4.910 4.740 0.001 0.000 0.271 100 N C 0.716 176.312 175.510 0.145 0.000 1.194 100 N CA 0.888 53.977 53.050 0.065 0.000 0.964 100 N CB 0.388 38.878 38.487 0.005 0.000 1.126 100 N HN 0.253 nan 8.380 nan 0.000 0.452 101 N N 0.055 118.826 118.700 0.118 0.000 2.721 101 N HA -0.239 4.502 4.740 0.001 0.000 0.249 101 N C -1.415 174.078 175.510 -0.028 0.000 1.072 101 N CA 0.615 53.648 53.050 -0.027 0.000 0.710 101 N CB -0.879 37.562 38.487 -0.077 0.000 0.993 101 N HN 0.584 nan 8.380 nan 0.000 0.547 102 D N 1.231 121.682 120.400 0.085 0.000 2.597 102 D HA 0.284 4.925 4.640 0.001 0.000 0.228 102 D C -0.333 175.850 176.300 -0.195 0.000 1.120 102 D CA 0.292 54.299 54.000 0.012 0.000 1.083 102 D CB -0.061 40.882 40.800 0.238 0.000 1.116 102 D HN 0.452 nan 8.370 nan 0.000 0.487 103 I N 1.924 122.282 120.570 -0.353 0.000 2.802 103 I HA 0.445 4.616 4.170 0.001 0.000 0.298 103 I C -1.777 174.256 176.117 -0.140 0.000 1.176 103 I CA -0.977 60.158 61.300 -0.274 0.000 1.025 103 I CB 1.792 39.513 38.000 -0.465 0.000 1.243 103 I HN 0.161 nan 8.210 nan 0.000 0.424 104 M N 7.691 127.313 119.600 0.036 0.000 2.421 104 M HA 0.525 5.006 4.480 0.001 0.000 0.287 104 M C -2.343 174.098 176.300 0.234 0.000 1.183 104 M CA -0.635 54.770 55.300 0.175 0.000 0.916 104 M CB 2.306 34.946 32.600 0.067 0.000 1.701 104 M HN 0.538 nan 8.290 nan 0.000 0.470 105 L N 4.562 125.965 121.223 0.300 0.000 2.331 105 L HA 0.662 5.002 4.340 0.001 0.000 0.275 105 L C -1.033 176.010 176.870 0.290 0.000 1.022 105 L CA -0.842 54.163 54.840 0.276 0.000 0.812 105 L CB 2.139 44.316 42.059 0.197 0.000 1.257 105 L HN 0.696 nan 8.230 nan 0.000 0.435 106 I N 2.594 123.321 120.570 0.262 0.000 2.439 106 I HA 0.291 4.461 4.170 0.001 0.000 0.285 106 I C -0.373 175.633 176.117 -0.185 0.000 1.021 106 I CA -0.554 60.785 61.300 0.065 0.000 1.091 106 I CB 2.042 40.054 38.000 0.020 0.000 1.242 106 I HN 0.495 nan 8.210 nan 0.000 0.439 107 K N 7.087 127.162 120.400 -0.541 0.000 2.227 107 K HA 0.564 4.885 4.320 0.001 0.000 0.280 107 K C -0.843 175.436 176.600 -0.535 0.000 1.041 107 K CA -0.485 55.153 56.287 -1.082 0.000 0.905 107 K CB 0.910 32.648 32.500 -1.270 0.000 1.068 107 K HN 0.541 nan 8.250 nan 0.000 0.470 108 L N 2.629 123.575 121.223 -0.463 0.000 2.439 108 L HA 0.152 4.492 4.340 0.001 0.000 0.261 108 L C 1.381 178.125 176.870 -0.209 0.000 1.153 108 L CA -0.416 54.276 54.840 -0.245 0.000 0.808 108 L CB 1.501 43.463 42.059 -0.161 0.000 1.126 108 L HN 0.758 nan 8.230 nan 0.000 0.460 109 S N -0.385 115.237 115.700 -0.131 0.000 2.453 109 S HA -0.012 4.459 4.470 0.001 0.000 0.231 109 S C 0.463 175.017 174.600 -0.077 0.000 1.005 109 S CA 0.605 58.747 58.200 -0.097 0.000 0.949 109 S CB 0.071 63.232 63.200 -0.065 0.000 0.774 109 S HN 0.632 nan 8.310 nan 0.000 0.510 110 S N 0.587 116.244 115.700 -0.070 0.000 2.536 110 S HA 0.451 4.922 4.470 0.001 0.000 0.271 110 S C -2.956 171.617 174.600 -0.046 0.000 1.134 110 S CA -1.153 57.017 58.200 -0.049 0.000 0.897 110 S CB 1.734 64.917 63.200 -0.029 0.000 1.094 110 S HN -0.098 nan 8.310 nan 0.000 0.473 111 P HA 0.110 nan 4.420 nan 0.000 0.267 111 P C -0.496 176.800 177.300 -0.007 0.000 1.205 111 P CA -0.346 62.743 63.100 -0.017 0.000 0.765 111 P CB 0.232 31.931 31.700 -0.003 0.000 0.828 112 V N 1.215 121.130 119.914 0.002 0.000 2.732 112 V HA 0.353 4.474 4.120 0.001 0.000 0.297 112 V C 0.289 176.390 176.094 0.012 0.000 1.060 112 V CA -0.630 61.675 62.300 0.008 0.000 1.038 112 V CB 0.607 32.442 31.823 0.020 0.000 1.003 112 V HN 0.209 nan 8.190 nan 0.000 0.481 113 K N 4.894 125.297 120.400 0.006 0.000 2.262 113 K HA 0.458 4.778 4.320 0.001 0.000 0.288 113 K C -0.406 176.202 176.600 0.012 0.000 1.090 113 K CA -0.009 56.281 56.287 0.006 0.000 0.918 113 K CB 0.477 32.975 32.500 -0.003 0.000 1.139 113 K HN 0.722 nan 8.250 nan 0.000 0.462 114 L N 3.715 124.950 121.223 0.020 0.000 2.453 114 L HA 0.025 4.366 4.340 0.001 0.000 0.272 114 L C 0.886 177.768 176.870 0.020 0.000 1.182 114 L CA 0.136 54.992 54.840 0.027 0.000 0.858 114 L CB 0.078 42.157 42.059 0.033 0.000 1.120 114 L HN 0.746 nan 8.230 nan 0.000 0.474 115 N N 1.666 120.379 118.700 0.021 0.000 3.680 115 N HA 0.408 5.149 4.740 0.001 0.000 0.336 115 N C 0.130 175.651 175.510 0.019 0.000 1.502 115 N CA -0.166 52.894 53.050 0.015 0.000 0.658 115 N CB 0.408 38.899 38.487 0.007 0.000 3.070 115 N HN 0.269 nan 8.380 nan 0.000 0.554 116 A N -1.035 121.792 122.820 0.012 0.000 2.030 116 A HA 0.156 4.476 4.320 0.001 0.000 0.215 116 A C 1.642 179.231 177.584 0.007 0.000 1.164 116 A CA 0.610 52.653 52.037 0.010 0.000 0.697 116 A CB -0.358 18.644 19.000 0.002 0.000 0.827 116 A HN 0.428 nan 8.150 nan 0.000 0.457 117 R N -0.773 119.731 120.500 0.007 0.000 2.189 117 R HA 0.175 4.516 4.340 0.001 0.000 0.203 117 R C -0.397 175.915 176.300 0.019 0.000 1.012 117 R CA 0.530 56.634 56.100 0.007 0.000 1.015 117 R CB -0.099 30.205 30.300 0.007 0.000 0.938 117 R HN 0.274 nan 8.270 nan 0.000 0.472 118 V N 1.555 121.485 119.914 0.027 0.000 2.357 118 V HA 0.600 4.720 4.120 0.001 0.000 0.281 118 V C -0.282 175.844 176.094 0.053 0.000 1.015 118 V CA -0.737 61.589 62.300 0.043 0.000 0.827 118 V CB 1.184 33.030 31.823 0.039 0.000 1.018 118 V HN 0.233 nan 8.190 nan 0.000 0.432 119 A N 3.552 126.417 122.820 0.076 0.000 2.486 119 A HA 1.005 5.325 4.320 0.001 0.000 0.289 119 A C 0.115 177.784 177.584 0.141 0.000 1.176 119 A CA -0.209 51.886 52.037 0.096 0.000 0.757 119 A CB 1.976 21.035 19.000 0.099 0.000 1.337 119 A HN 0.725 nan 8.150 nan 0.000 0.423 120 T N -2.417 112.212 114.554 0.125 0.000 2.880 120 T HA 0.700 5.051 4.350 0.001 0.000 0.279 120 T C -0.480 174.282 174.700 0.104 0.000 0.990 120 T CA -0.492 61.679 62.100 0.119 0.000 0.938 120 T CB 1.255 70.168 68.868 0.074 0.000 1.206 120 T HN 1.742 nan 8.240 nan 0.000 0.573 121 V N -0.121 119.803 119.914 0.016 0.000 2.808 121 V HA 0.706 4.827 4.120 0.001 0.000 0.308 121 V C -0.217 175.824 176.094 -0.089 0.000 1.099 121 V CA -0.723 61.503 62.300 -0.123 0.000 0.920 121 V CB 1.369 32.951 31.823 -0.401 0.000 1.014 121 V HN 1.463 nan 8.190 nan 0.000 0.425 122 A N 6.387 129.155 122.820 -0.087 0.000 2.386 122 A HA 0.697 5.018 4.320 0.001 0.000 0.248 122 A C -0.254 177.295 177.584 -0.058 0.000 1.082 122 A CA -0.328 51.676 52.037 -0.055 0.000 0.789 122 A CB 0.263 19.236 19.000 -0.045 0.000 1.025 122 A HN 0.908 nan 8.150 nan 0.000 0.490 123 L N 2.033 123.235 121.223 -0.033 0.000 2.375 123 L HA 0.326 4.667 4.340 0.001 0.000 0.271 123 L C -1.962 174.899 176.870 -0.016 0.000 1.107 123 L CA -1.899 52.931 54.840 -0.018 0.000 0.806 123 L CB 0.953 43.008 42.059 -0.006 0.000 1.146 123 L HN 0.467 nan 8.230 nan 0.000 0.447 124 P HA 0.074 nan 4.420 nan 0.000 0.267 124 P C -0.645 176.652 177.300 -0.005 0.000 1.205 124 P CA -0.018 63.077 63.100 -0.009 0.000 0.765 124 P CB 0.711 32.411 31.700 0.000 0.000 0.828 128 c N 2.463 121.054 118.600 -0.014 0.000 2.585 128 c HA 0.752 5.322 4.570 0.001 0.000 0.406 128 c C 1.443 175.522 174.090 -0.017 0.000 1.312 128 c CA 0.050 56.370 56.329 -0.015 0.000 1.924 128 c CB -0.695 41.805 42.510 -0.017 0.000 2.578 128 c HN 1.058 nan 8.230 nan 0.000 0.580 129 A N 7.091 129.898 122.820 -0.021 0.000 2.488 129 A HA 0.494 4.815 4.320 0.001 0.000 0.249 129 A C -1.254 176.315 177.584 -0.025 0.000 1.083 129 A CA -0.484 51.537 52.037 -0.026 0.000 0.768 129 A CB -0.217 18.761 19.000 -0.036 0.000 1.017 129 A HN 0.800 nan 8.150 nan 0.000 0.496 133 G N 0.179 108.956 108.800 -0.039 0.000 2.313 133 G HA2 -0.070 3.891 3.960 0.001 0.000 0.215 133 G HA3 -0.070 3.891 3.960 0.001 0.000 0.215 133 G C 0.621 175.498 174.900 -0.039 0.000 1.023 133 G CA 0.580 45.659 45.100 -0.035 0.000 0.626 133 G HN 1.829 nan 8.290 nan 0.000 0.503 134 T N 3.497 118.027 114.554 -0.040 0.000 2.933 134 T HA 0.386 4.736 4.350 0.001 0.000 0.306 134 T C 0.272 174.941 174.700 -0.051 0.000 1.045 134 T CA 0.424 62.500 62.100 -0.040 0.000 1.143 134 T CB 1.047 69.891 68.868 -0.041 0.000 1.003 134 T HN 0.333 nan 8.240 nan 0.000 0.540 135 Q N 1.214 120.992 119.800 -0.037 0.000 2.261 135 Q HA 0.430 4.771 4.340 0.001 0.000 0.252 135 Q C -0.491 175.486 176.000 -0.038 0.000 0.915 135 Q CA -0.194 55.588 55.803 -0.034 0.000 0.915 135 Q CB 1.321 30.056 28.738 -0.005 0.000 1.204 135 Q HN 0.765 nan 8.270 nan 0.000 0.421 136 c N 1.724 120.294 118.600 -0.050 0.000 3.080 136 c HA 0.683 5.253 4.570 0.001 0.000 0.307 136 c C -0.677 173.397 174.090 -0.026 0.000 1.311 136 c CA -0.923 55.373 56.329 -0.056 0.000 1.533 136 c CB 1.490 43.931 42.510 -0.115 0.000 1.970 136 c HN 0.788 nan 8.230 nan 0.000 0.467 137 L N 1.814 123.030 121.223 -0.012 0.000 2.341 137 L HA 0.795 5.136 4.340 0.001 0.000 0.278 137 L C -1.066 175.799 176.870 -0.008 0.000 1.005 137 L CA -0.153 54.698 54.840 0.018 0.000 0.818 137 L CB 0.784 42.884 42.059 0.069 0.000 1.259 137 L HN 0.636 nan 8.230 nan 0.000 0.418 138 I N 4.087 124.640 120.570 -0.028 0.000 2.433 138 I HA 0.582 4.753 4.170 0.001 0.000 0.292 138 I C -0.371 175.708 176.117 -0.063 0.000 1.001 138 I CA -0.321 60.960 61.300 -0.032 0.000 1.119 138 I CB 1.996 39.982 38.000 -0.023 0.000 1.289 138 I HN 0.724 nan 8.210 nan 0.000 0.438 139 S N 3.479 119.142 115.700 -0.061 0.000 2.599 139 S HA 1.023 5.494 4.470 0.001 0.000 0.294 139 S C -0.360 174.141 174.600 -0.165 0.000 1.094 139 S CA -0.874 57.225 58.200 -0.167 0.000 0.931 139 S CB 2.494 65.566 63.200 -0.214 0.000 1.093 139 S HN 1.094 nan 8.310 nan 0.000 0.488 140 G N -0.402 108.212 108.800 -0.309 0.000 2.340 140 G HA2 0.364 4.324 3.960 0.001 0.000 0.298 140 G HA3 0.364 4.324 3.960 0.001 0.000 0.298 140 G C -1.357 173.381 174.900 -0.270 0.000 1.498 140 G CA -0.902 44.073 45.100 -0.209 0.000 0.847 140 G HN 0.652 nan 8.290 nan 0.000 0.594 141 W N 1.519 122.763 121.300 -0.092 0.000 3.151 141 W HA 0.389 5.050 4.660 0.001 0.000 0.424 141 W C 1.093 177.593 176.519 -0.032 0.000 1.012 141 W CA -0.161 57.079 57.345 -0.176 0.000 2.018 141 W CB 0.874 30.044 29.460 -0.484 0.000 1.087 141 W HN 0.836 nan 8.180 nan 0.000 0.740 142 G N 1.277 110.210 108.800 0.221 0.000 2.570 142 G HA2 -0.099 3.862 3.960 0.001 0.000 0.276 142 G HA3 -0.099 3.862 3.960 0.001 0.000 0.276 142 G C 0.057 175.045 174.900 0.147 0.000 1.346 142 G CA -0.366 44.859 45.100 0.209 0.000 1.034 142 G HN 0.011 nan 8.290 nan 0.000 0.512 143 N N -1.084 117.698 118.700 0.136 0.000 2.441 143 N HA 0.096 4.837 4.740 0.001 0.000 0.251 143 N C 1.203 176.761 175.510 0.080 0.000 1.242 143 N CA 0.803 53.916 53.050 0.106 0.000 0.898 143 N CB 0.923 39.473 38.487 0.105 0.000 1.100 143 N HN 0.454 nan 8.380 nan 0.000 0.443 144 T N -0.459 114.133 114.554 0.064 0.000 3.043 144 T HA 0.326 4.677 4.350 0.001 0.000 0.272 144 T C 0.475 175.201 174.700 0.043 0.000 0.990 144 T CA -0.253 61.875 62.100 0.046 0.000 0.897 144 T CB -0.229 68.659 68.868 0.034 0.000 1.111 144 T HN 0.232 nan 8.240 nan 0.000 0.529 145 L N 1.713 122.965 121.223 0.048 0.000 2.342 145 L HA 0.537 4.878 4.340 0.001 0.000 0.271 145 L C 1.193 178.090 176.870 0.046 0.000 1.008 145 L CA -0.852 54.013 54.840 0.042 0.000 0.818 145 L CB 2.220 44.303 42.059 0.039 0.000 1.296 145 L HN 0.156 nan 8.230 nan 0.000 0.427 146 S N -1.342 114.381 115.700 0.039 0.000 2.524 146 S HA 0.139 4.610 4.470 0.001 0.000 0.216 146 S C 0.549 175.170 174.600 0.036 0.000 0.987 146 S CA -0.243 57.981 58.200 0.040 0.000 0.909 146 S CB 0.242 63.461 63.200 0.031 0.000 0.781 146 S HN 0.451 nan 8.310 nan 0.000 0.521 147 S N 0.767 116.486 115.700 0.032 0.000 2.775 147 S HA 0.705 5.176 4.470 0.001 0.000 0.277 147 S C 0.104 174.722 174.600 0.030 0.000 1.156 147 S CA -0.125 58.092 58.200 0.029 0.000 1.081 147 S CB 0.968 64.180 63.200 0.021 0.000 1.054 147 S HN 1.037 nan 8.310 nan 0.000 0.482 148 G N 1.645 110.466 108.800 0.034 0.000 2.447 148 G HA2 0.061 4.021 3.960 0.001 0.000 0.220 148 G HA3 0.061 4.021 3.960 0.001 0.000 0.220 148 G C -1.641 173.284 174.900 0.042 0.000 1.261 148 G CA -0.421 44.700 45.100 0.034 0.000 1.000 148 G HN 0.989 nan 8.290 nan 0.000 0.515 149 V N 1.540 121.480 119.914 0.042 0.000 2.808 149 V HA 0.780 4.901 4.120 0.001 0.000 0.308 149 V C -0.521 175.603 176.094 0.051 0.000 1.099 149 V CA -0.589 61.743 62.300 0.052 0.000 0.920 149 V CB 2.036 33.891 31.823 0.054 0.000 1.014 149 V HN 1.088 nan 8.190 nan 0.000 0.425 150 N N 3.051 121.786 118.700 0.060 0.000 2.572 150 N HA 0.185 4.926 4.740 0.001 0.000 0.287 150 N C -1.308 174.245 175.510 0.072 0.000 1.136 150 N CA -0.340 52.745 53.050 0.057 0.000 0.900 150 N CB 2.370 40.885 38.487 0.047 0.000 1.484 150 N HN 0.853 nan 8.380 nan 0.000 0.526 151 E N 4.900 125.146 120.200 0.078 0.000 2.046 151 E HA 0.328 4.679 4.350 0.001 0.000 0.279 151 E C -2.051 174.597 176.600 0.081 0.000 0.989 151 E CA -1.698 54.761 56.400 0.097 0.000 0.798 151 E CB 0.944 30.709 29.700 0.108 0.000 1.086 151 E HN 0.365 nan 8.360 nan 0.000 0.399 152 P HA 0.089 nan 4.420 nan 0.000 0.272 152 P C -0.488 176.882 177.300 0.118 0.000 1.230 152 P CA -0.207 62.943 63.100 0.083 0.000 0.788 152 P CB 1.184 32.922 31.700 0.063 0.000 0.949 153 D N 0.073 120.526 120.400 0.088 0.000 2.197 153 D HA 0.080 4.721 4.640 0.001 0.000 0.212 153 D C 0.767 177.167 176.300 0.167 0.000 0.963 153 D CA 0.884 54.931 54.000 0.080 0.000 0.864 153 D CB -0.311 40.512 40.800 0.039 0.000 1.009 153 D HN 0.288 nan 8.370 nan 0.000 0.479 154 L N 1.443 122.695 121.223 0.047 0.000 2.371 154 L HA 0.203 4.544 4.340 0.001 0.000 0.272 154 L C 0.078 176.766 176.870 -0.302 0.000 1.124 154 L CA -0.987 53.747 54.840 -0.176 0.000 0.816 154 L CB 0.779 42.725 42.059 -0.188 0.000 1.129 154 L HN -0.036 nan 8.230 nan 0.000 0.448 155 L N 3.340 124.151 121.223 -0.687 0.000 2.462 155 L HA 0.077 4.418 4.340 0.001 0.000 0.272 155 L C 0.093 176.628 176.870 -0.558 0.000 1.166 155 L CA 0.553 54.770 54.840 -1.039 0.000 0.880 155 L CB 0.176 41.584 42.059 -1.085 0.000 1.142 155 L HN 0.498 nan 8.230 nan 0.000 0.473 156 Q N 3.825 123.331 119.800 -0.490 0.000 2.227 156 Q HA 0.396 4.737 4.340 0.001 0.000 0.245 156 Q C -0.815 174.943 176.000 -0.403 0.000 0.926 156 Q CA -0.269 55.328 55.803 -0.342 0.000 0.895 156 Q CB 1.772 30.374 28.738 -0.227 0.000 1.230 156 Q HN 0.740 nan 8.270 nan 0.000 0.450 157 c N 1.596 119.859 118.600 -0.562 0.000 2.707 157 c HA 0.802 5.373 4.570 0.001 0.000 0.313 157 c C -0.885 172.773 174.090 -0.721 0.000 1.209 157 c CA -0.600 55.314 56.329 -0.692 0.000 1.635 157 c CB 1.688 43.641 42.510 -0.927 0.000 2.206 157 c HN 0.752 nan 8.230 nan 0.000 0.485 158 L N 2.635 123.654 121.223 -0.339 0.000 2.526 158 L HA 0.524 4.865 4.340 0.001 0.000 0.263 158 L C -1.625 175.297 176.870 0.087 0.000 0.943 158 L CA 0.109 54.913 54.840 -0.059 0.000 0.859 158 L CB 1.914 43.984 42.059 0.017 0.000 1.313 158 L HN 0.658 nan 8.230 nan 0.000 0.406 159 D N 4.880 125.418 120.400 0.229 0.000 2.280 159 D HA 0.718 5.359 4.640 0.001 0.000 0.236 159 D C -0.725 175.717 176.300 0.237 0.000 1.082 159 D CA -0.086 54.036 54.000 0.203 0.000 0.834 159 D CB 2.137 43.074 40.800 0.229 0.000 1.100 159 D HN 0.737 nan 8.370 nan 0.000 0.486 160 A N 3.383 126.237 122.820 0.057 0.000 2.572 160 A HA 0.734 5.055 4.320 0.001 0.000 0.295 160 A C -2.900 174.550 177.584 -0.224 0.000 1.072 160 A CA -1.381 50.552 52.037 -0.173 0.000 0.691 160 A CB 2.230 21.075 19.000 -0.259 0.000 1.291 160 A HN 0.229 nan 8.150 nan 0.000 0.404 161 P HA 0.471 nan 4.420 nan 0.000 0.282 161 P C -0.759 176.418 177.300 -0.206 0.000 1.259 161 P CA -0.558 62.416 63.100 -0.209 0.000 0.826 161 P CB 0.870 32.458 31.700 -0.188 0.000 1.064 162 L N 2.243 123.383 121.223 -0.139 0.000 2.283 162 L HA 0.279 4.620 4.340 0.001 0.000 0.287 162 L C -0.287 176.533 176.870 -0.082 0.000 1.073 162 L CA -0.479 54.294 54.840 -0.110 0.000 0.822 162 L CB -0.309 41.698 42.059 -0.086 0.000 1.186 162 L HN 0.185 nan 8.230 nan 0.000 0.436 163 L N 6.768 127.948 121.223 -0.071 0.000 2.418 163 L HA 0.426 4.767 4.340 0.001 0.000 0.265 163 L C -1.843 175.013 176.870 -0.023 0.000 1.143 163 L CA -2.017 52.794 54.840 -0.048 0.000 0.809 163 L CB 0.546 42.583 42.059 -0.037 0.000 1.124 163 L HN 0.483 nan 8.230 nan 0.000 0.456 164 P HA -0.006 nan 4.420 nan 0.000 0.269 164 P C -0.085 177.217 177.300 0.004 0.000 1.215 164 P CA -0.231 62.865 63.100 -0.006 0.000 0.780 164 P CB 0.670 32.368 31.700 -0.004 0.000 0.898 165 Q N 2.545 122.349 119.800 0.008 0.000 2.135 165 Q HA -0.196 4.145 4.340 0.001 0.000 0.204 165 Q C 2.083 178.098 176.000 0.025 0.000 0.981 165 Q CA 2.410 58.224 55.803 0.018 0.000 0.856 165 Q CB -1.227 27.521 28.738 0.017 0.000 0.902 165 Q HN 0.562 nan 8.270 nan 0.000 0.425 166 A N 0.268 123.098 122.820 0.018 0.000 1.917 166 A HA -0.253 4.068 4.320 0.001 0.000 0.219 166 A C 1.773 179.368 177.584 0.020 0.000 1.182 166 A CA 2.090 54.138 52.037 0.018 0.000 0.633 166 A CB -0.854 18.153 19.000 0.012 0.000 0.819 166 A HN 0.465 nan 8.150 nan 0.000 0.448 167 D N -1.636 118.773 120.400 0.016 0.000 2.219 167 D HA -0.081 4.560 4.640 0.001 0.000 0.205 167 D C 1.735 178.049 176.300 0.024 0.000 0.970 167 D CA 0.971 54.979 54.000 0.013 0.000 0.851 167 D CB -0.319 40.485 40.800 0.007 0.000 0.943 167 D HN 0.443 nan 8.370 nan 0.000 0.488 168 c N 0.374 119.000 118.600 0.044 0.000 2.492 168 c HA 0.015 4.586 4.570 0.001 0.000 0.279 168 c C 2.463 176.626 174.090 0.121 0.000 1.335 168 c CA 0.290 56.674 56.329 0.091 0.000 1.734 168 c CB -0.546 42.009 42.510 0.076 0.000 2.027 168 c HN 0.229 nan 8.230 nan 0.000 0.496 169 E N 0.949 121.197 120.200 0.080 0.000 2.031 169 E HA -0.117 4.234 4.350 0.001 0.000 0.193 169 E C 2.373 179.009 176.600 0.060 0.000 0.994 169 E CA 1.553 58.002 56.400 0.083 0.000 0.800 169 E CB -0.621 29.112 29.700 0.055 0.000 0.752 169 E HN 0.666 nan 8.360 nan 0.000 0.447 170 A N 0.698 123.533 122.820 0.025 0.000 1.940 170 A HA -0.183 4.138 4.320 0.001 0.000 0.219 170 A C 2.489 180.046 177.584 -0.045 0.000 1.176 170 A CA 2.094 54.130 52.037 -0.001 0.000 0.631 170 A CB -0.462 18.533 19.000 -0.007 0.000 0.814 170 A HN 0.196 nan 8.150 nan 0.000 0.446 171 S N -2.003 113.629 115.700 -0.113 0.000 2.377 171 S HA 0.038 4.509 4.470 0.001 0.000 0.223 171 S C -0.090 174.200 174.600 -0.517 0.000 1.030 171 S CA 0.672 58.663 58.200 -0.350 0.000 0.970 171 S CB -0.222 62.657 63.200 -0.534 0.000 0.830 171 S HN 0.600 nan 8.310 nan 0.000 0.473 172 Y N 1.582 121.923 120.300 0.069 0.000 2.837 172 Y HA 0.395 4.945 4.550 0.001 0.000 0.356 172 Y C -2.875 173.082 175.900 0.095 0.000 1.035 172 Y CA -3.360 54.800 58.100 0.100 0.000 1.165 172 Y CB 0.129 38.659 38.460 0.117 0.000 1.147 172 Y HN 0.034 nan 8.280 nan 0.000 0.628 173 P HA 0.076 nan 4.420 nan 0.000 0.263 173 P C 1.047 178.418 177.300 0.119 0.000 1.195 173 P CA 1.041 64.209 63.100 0.114 0.000 0.762 173 P CB 0.872 32.617 31.700 0.076 0.000 0.799 174 G N 3.325 112.185 108.800 0.100 0.000 2.187 174 G HA2 -0.320 3.641 3.960 0.001 0.000 0.261 174 G HA3 -0.320 3.641 3.960 0.001 0.000 0.261 174 G C 0.732 175.684 174.900 0.087 0.000 1.000 174 G CA 0.271 45.417 45.100 0.077 0.000 0.718 174 G HN 0.593 nan 8.290 nan 0.000 0.519 175 K N -0.728 119.759 120.400 0.144 0.000 2.374 175 K HA 0.301 4.621 4.320 0.001 0.000 0.202 175 K C 0.515 177.236 176.600 0.201 0.000 1.040 175 K CA -0.232 56.149 56.287 0.157 0.000 1.085 175 K CB 0.880 33.529 32.500 0.249 0.000 0.873 175 K HN 0.320 nan 8.250 nan 0.000 0.539 176 I N 2.768 123.439 120.570 0.168 0.000 2.336 176 I HA 0.107 4.278 4.170 0.001 0.000 0.292 176 I C 0.847 177.019 176.117 0.091 0.000 0.991 176 I CA -0.214 61.172 61.300 0.142 0.000 1.227 176 I CB 0.938 39.007 38.000 0.115 0.000 1.366 176 I HN 0.039 nan 8.210 nan 0.000 0.466 177 T N 0.388 114.994 114.554 0.086 0.000 2.937 177 T HA 0.260 4.611 4.350 0.001 0.000 0.283 177 T C 0.652 175.377 174.700 0.041 0.000 1.012 177 T CA -0.587 61.545 62.100 0.053 0.000 0.997 177 T CB 1.603 70.499 68.868 0.047 0.000 1.136 177 T HN 0.508 nan 8.240 nan 0.000 0.551 178 D N -0.490 119.921 120.400 0.019 0.000 2.392 178 D HA -0.031 4.610 4.640 0.001 0.000 0.228 178 D C 0.827 177.122 176.300 -0.008 0.000 1.003 178 D CA 0.561 54.561 54.000 0.000 0.000 0.917 178 D CB -0.204 40.584 40.800 -0.019 0.000 0.890 178 D HN 0.444 nan 8.370 nan 0.000 0.532 179 N N -0.272 118.439 118.700 0.019 0.000 2.238 179 N HA 0.152 4.893 4.740 0.001 0.000 0.222 179 N C -0.360 175.214 175.510 0.108 0.000 1.133 179 N CA 0.091 53.166 53.050 0.041 0.000 0.854 179 N CB 0.627 39.160 38.487 0.076 0.000 1.041 179 N HN 0.293 nan 8.380 nan 0.000 0.510 180 M N 0.102 119.752 119.600 0.084 0.000 2.619 180 M HA 0.482 4.963 4.480 0.001 0.000 0.297 180 M C -1.076 175.258 176.300 0.056 0.000 1.229 180 M CA -0.911 54.441 55.300 0.086 0.000 0.860 180 M CB 3.466 36.119 32.600 0.089 0.000 1.741 180 M HN -0.328 nan 8.290 nan 0.000 0.462 181 V N 0.656 120.606 119.914 0.059 0.000 2.891 181 V HA 0.412 4.532 4.120 0.001 0.000 0.304 181 V C -1.480 174.670 176.094 0.094 0.000 1.171 181 V CA -0.599 61.735 62.300 0.057 0.000 0.943 181 V CB 2.096 33.949 31.823 0.049 0.000 1.037 181 V HN 1.050 nan 8.190 nan 0.000 0.427 182 c N 5.388 124.023 118.600 0.058 0.000 2.463 182 c HA 0.798 5.369 4.570 0.001 0.000 0.380 182 c C -0.086 174.043 174.090 0.064 0.000 1.264 182 c CA -0.150 56.229 56.329 0.084 0.000 2.161 182 c CB 0.799 43.336 42.510 0.045 0.000 2.515 182 c HN 0.727 nan 8.230 nan 0.000 0.565 183 V N 5.119 125.109 119.914 0.126 0.000 2.610 183 V HA 0.306 4.427 4.120 0.001 0.000 0.288 183 V C -0.709 175.392 176.094 0.011 0.000 1.055 183 V CA -0.357 61.915 62.300 -0.047 0.000 0.902 183 V CB 0.466 32.087 31.823 -0.337 0.000 1.030 183 V HN 0.695 nan 8.190 nan 0.000 0.448 184 F N 3.535 123.520 119.950 0.058 0.000 2.380 184 F HA 0.553 5.081 4.527 0.001 0.000 0.319 184 F C 0.867 176.691 175.800 0.040 0.000 1.113 184 F CA -0.750 57.275 58.000 0.042 0.000 1.056 184 F CB 0.870 39.893 39.000 0.037 0.000 1.289 184 F HN 0.232 nan 8.300 nan 0.000 0.515 185 L N 0.249 121.609 121.223 0.228 0.000 2.640 185 L HA 0.250 4.591 4.340 0.001 0.000 0.230 185 L C -0.203 176.730 176.870 0.105 0.000 1.123 185 L CA 0.402 55.316 54.840 0.124 0.000 0.900 185 L CB -0.824 41.281 42.059 0.077 0.000 1.146 185 L HN 0.714 nan 8.230 nan 0.000 0.484 186 E N -3.543 116.740 120.200 0.137 0.000 2.389 186 E HA 0.490 4.841 4.350 0.001 0.000 0.281 186 E C -0.004 176.602 176.600 0.009 0.000 1.111 186 E CA -0.143 56.295 56.400 0.063 0.000 0.869 186 E CB 0.501 30.225 29.700 0.040 0.000 1.259 186 E HN -0.113 nan 8.360 nan 0.000 0.434 187 G N 1.303 110.076 108.800 -0.046 0.000 2.882 187 G HA2 -0.091 3.870 3.960 0.001 0.000 0.198 187 G HA3 -0.091 3.870 3.960 0.001 0.000 0.198 187 G C -0.603 174.229 174.900 -0.113 0.000 1.977 187 G CA 0.003 45.023 45.100 -0.134 0.000 1.541 187 G HN 0.721 nan 8.290 nan 0.000 0.567 188 K N -0.935 119.462 120.400 -0.005 0.000 3.518 188 K HA 0.472 4.793 4.320 0.001 0.000 0.460 188 K C -0.981 175.724 176.600 0.176 0.000 1.259 188 K CA 0.410 56.716 56.287 0.031 0.000 0.994 188 K CB 0.213 32.635 32.500 -0.129 0.000 1.161 188 K HN 1.405 nan 8.250 nan 0.000 0.446 189 S N 1.032 116.828 115.700 0.160 0.000 2.633 189 S HA 0.495 4.966 4.470 0.001 0.000 0.271 189 S C -1.188 173.502 174.600 0.149 0.000 1.112 189 S CA -0.624 57.688 58.200 0.188 0.000 0.828 189 S CB 1.617 64.922 63.200 0.174 0.000 1.086 189 S HN 0.455 nan 8.310 nan 0.000 0.461 190 S N 0.882 116.682 115.700 0.168 0.000 2.608 190 S HA 0.732 5.203 4.470 0.001 0.000 0.261 190 S C -0.379 174.293 174.600 0.120 0.000 1.314 190 S CA -0.185 58.104 58.200 0.148 0.000 0.992 190 S CB 0.304 63.624 63.200 0.200 0.000 0.935 190 S HN 0.880 nan 8.310 nan 0.000 0.564 191 c N 0.052 118.722 118.600 0.116 0.000 3.314 191 c HA 0.408 4.979 4.570 0.001 0.000 0.344 191 c C -0.365 173.804 174.090 0.131 0.000 1.461 191 c CA -0.940 55.459 56.329 0.117 0.000 1.249 191 c CB 1.298 43.876 42.510 0.112 0.000 1.632 191 c HN 0.862 nan 8.230 nan 0.000 0.452 192 Q N 0.049 119.930 119.800 0.136 0.000 2.300 192 Q HA 0.396 4.736 4.340 0.001 0.000 0.280 192 Q C 1.104 177.207 176.000 0.171 0.000 1.033 192 Q CA 1.859 57.754 55.803 0.154 0.000 0.903 192 Q CB 0.219 29.046 28.738 0.147 0.000 1.195 192 Q HN 1.249 nan 8.270 nan 0.000 0.386 193 G N 3.481 112.389 108.800 0.180 0.000 2.352 193 G HA2 -0.189 3.772 3.960 0.001 0.000 0.204 193 G HA3 -0.189 3.772 3.960 0.001 0.000 0.204 193 G C 0.395 175.466 174.900 0.284 0.000 1.004 193 G CA 0.144 45.388 45.100 0.239 0.000 0.648 193 G HN 0.695 nan 8.290 nan 0.000 0.491 194 D N 1.395 121.918 120.400 0.205 0.000 2.348 194 D HA 0.228 4.869 4.640 0.001 0.000 0.211 194 D C 1.291 177.680 176.300 0.148 0.000 0.998 194 D CA 0.701 54.805 54.000 0.174 0.000 0.873 194 D CB 0.185 41.068 40.800 0.138 0.000 0.925 194 D HN 0.365 nan 8.370 nan 0.000 0.524 195 S N -0.274 115.511 115.700 0.141 0.000 2.558 195 S HA 0.276 4.746 4.470 0.001 0.000 0.293 195 S C 1.602 176.226 174.600 0.041 0.000 1.292 195 S CA 0.726 59.012 58.200 0.143 0.000 1.063 195 S CB 0.823 64.159 63.200 0.227 0.000 0.831 195 S HN 0.460 nan 8.310 nan 0.000 0.499 196 G N 2.170 111.001 108.800 0.051 0.000 2.184 196 G HA2 -0.211 3.750 3.960 0.001 0.000 0.264 196 G HA3 -0.211 3.750 3.960 0.001 0.000 0.264 196 G C 0.412 175.340 174.900 0.047 0.000 0.975 196 G CA -0.036 45.060 45.100 -0.007 0.000 0.642 196 G HN 1.165 nan 8.290 nan 0.000 0.536 197 G N 0.774 109.628 108.800 0.091 0.000 2.483 197 G HA2 0.556 4.517 3.960 0.001 0.000 0.248 197 G HA3 0.556 4.517 3.960 0.001 0.000 0.248 197 G C -1.433 173.536 174.900 0.115 0.000 1.248 197 G CA -0.257 44.908 45.100 0.109 0.000 0.838 197 G HN 0.289 nan 8.290 nan 0.000 0.566 198 P HA 0.236 nan 4.420 nan 0.000 0.271 198 P C -0.283 177.053 177.300 0.060 0.000 1.244 198 P CA -0.394 62.771 63.100 0.109 0.000 0.793 198 P CB 1.011 32.841 31.700 0.217 0.000 0.984 199 V N 0.737 120.649 119.914 -0.003 0.000 2.944 199 V HA 0.052 4.173 4.120 0.001 0.000 0.259 199 V C -0.239 175.797 176.094 -0.096 0.000 0.849 199 V CA -0.464 61.785 62.300 -0.086 0.000 0.976 199 V CB 1.392 33.093 31.823 -0.204 0.000 0.997 199 V HN 0.197 nan 8.190 nan 0.000 0.498 200 V N 2.076 121.946 119.914 -0.073 0.000 2.583 200 V HA 0.370 4.491 4.120 0.001 0.000 0.287 200 V C 0.212 176.264 176.094 -0.070 0.000 1.051 200 V CA -0.077 62.160 62.300 -0.105 0.000 1.010 200 V CB 1.246 32.989 31.823 -0.133 0.000 0.988 200 V HN 0.848 nan 8.190 nan 0.000 0.478 201 c N 4.554 123.109 118.600 -0.074 0.000 2.446 201 c HA 0.476 5.047 4.570 0.001 0.000 0.329 201 c C 0.431 174.493 174.090 -0.046 0.000 1.166 201 c CA -1.152 55.143 56.329 -0.056 0.000 1.341 201 c CB 0.426 42.898 42.510 -0.064 0.000 1.970 201 c HN 0.966 nan 8.230 nan 0.000 0.452 202 N N 1.755 120.437 118.700 -0.031 0.000 2.738 202 N HA -0.166 4.575 4.740 0.001 0.000 0.249 202 N C 1.031 176.523 175.510 -0.030 0.000 1.047 202 N CA 1.944 54.980 53.050 -0.024 0.000 0.707 202 N CB -1.081 37.392 38.487 -0.024 0.000 0.937 202 N HN 1.697 nan 8.380 nan 0.000 0.545 203 G N -1.306 107.473 108.800 -0.034 0.000 2.166 203 G HA2 -0.338 3.623 3.960 0.001 0.000 0.260 203 G HA3 -0.338 3.623 3.960 0.001 0.000 0.260 203 G C 0.062 174.913 174.900 -0.081 0.000 0.986 203 G CA 1.215 46.288 45.100 -0.046 0.000 0.683 203 G HN 0.643 nan 8.290 nan 0.000 0.527 210 Q N 2.461 122.229 119.800 -0.053 0.000 2.378 210 Q HA 0.531 4.872 4.340 0.001 0.000 0.229 210 Q C 0.515 176.509 176.000 -0.010 0.000 0.882 210 Q CA 0.825 56.608 55.803 -0.032 0.000 0.936 210 Q CB 1.848 30.554 28.738 -0.054 0.000 1.092 210 Q HN 0.806 nan 8.270 nan 0.000 0.535 211 G N 0.050 108.838 108.800 -0.021 0.000 2.684 211 G HA2 0.671 4.632 3.960 0.001 0.000 0.290 211 G HA3 0.671 4.632 3.960 0.001 0.000 0.290 211 G C -1.434 173.510 174.900 0.074 0.000 1.425 211 G CA -0.584 44.535 45.100 0.032 0.000 0.822 211 G HN 0.013 nan 8.290 nan 0.000 0.482 212 I N 0.490 121.160 120.570 0.166 0.000 2.533 212 I HA 0.262 4.433 4.170 0.001 0.000 0.290 212 I C -0.120 176.174 176.117 0.296 0.000 1.056 212 I CA -1.111 60.293 61.300 0.174 0.000 1.057 212 I CB 2.456 40.522 38.000 0.110 0.000 1.240 212 I HN 0.154 nan 8.210 nan 0.000 0.423 213 V N 5.120 125.216 119.914 0.303 0.000 2.420 213 V HA -0.033 4.087 4.120 0.001 0.000 0.274 213 V C 0.904 177.101 176.094 0.171 0.000 1.003 213 V CA 0.661 63.135 62.300 0.290 0.000 1.092 213 V CB 0.381 32.353 31.823 0.249 0.000 1.002 213 V HN 0.971 nan 8.190 nan 0.000 0.473 214 S N 5.710 121.429 115.700 0.032 0.000 2.612 214 S HA 0.324 4.795 4.470 0.001 0.000 0.193 214 S C 0.198 174.867 174.600 0.116 0.000 0.898 214 S CA 0.087 58.383 58.200 0.160 0.000 0.872 214 S CB 0.444 63.763 63.200 0.199 0.000 0.843 214 S HN 0.863 nan 8.310 nan 0.000 0.611 215 W N -0.278 120.844 121.300 -0.298 0.000 3.003 215 W HA 0.637 5.297 4.660 -0.000 0.000 0.362 215 W C -0.283 176.007 176.519 -0.382 0.000 1.213 215 W CA -0.426 56.731 57.345 -0.314 0.000 1.157 215 W CB 0.268 29.532 29.460 -0.327 0.000 1.493 215 W HN 0.773 nan 8.180 nan 0.000 0.589 216 G N -0.386 108.360 108.800 -0.090 0.000 2.356 216 G HA2 0.273 4.234 3.960 0.001 0.000 0.300 216 G HA3 0.273 4.234 3.960 0.001 0.000 0.300 216 G C -2.017 172.897 174.900 0.023 0.000 1.331 216 G CA -1.141 43.789 45.100 -0.283 0.000 0.905 216 G HN 0.549 nan 8.290 nan 0.000 0.587 220 c N 1.780 120.454 118.600 0.124 0.000 2.489 220 c HA 0.028 4.598 4.570 0.001 0.000 0.364 220 c C 1.772 175.916 174.090 0.089 0.000 1.521 220 c CA -0.009 56.380 56.329 0.100 0.000 1.376 220 c CB -2.652 39.911 42.510 0.088 0.000 1.474 220 c HN 0.354 nan 8.230 nan 0.000 0.619 221 L N 2.933 124.189 121.223 0.055 0.000 4.631 221 L HA -0.085 4.256 4.340 0.001 0.000 0.307 221 L C -0.239 176.669 176.870 0.064 0.000 1.515 221 L CA -0.209 54.629 54.840 -0.003 0.000 1.093 221 L CB -0.405 41.553 42.059 -0.168 0.000 1.475 221 L HN 0.399 nan 8.230 nan 0.000 0.395 222 P HA -0.175 nan 4.420 nan 0.000 0.221 222 P C 0.376 177.739 177.300 0.104 0.000 1.145 222 P CA 0.960 64.119 63.100 0.099 0.000 0.795 222 P CB 0.152 31.895 31.700 0.071 0.000 0.775 223 D N 0.802 121.240 120.400 0.063 0.000 2.977 223 D HA 0.124 4.765 4.640 0.001 0.000 0.241 223 D C 0.050 176.389 176.300 0.065 0.000 1.206 223 D CA 0.474 54.511 54.000 0.060 0.000 0.902 223 D CB -0.882 39.931 40.800 0.021 0.000 1.131 223 D HN 0.152 nan 8.370 nan 0.000 0.447 224 N N 0.903 119.671 118.700 0.114 0.000 2.371 224 N HA 0.191 4.931 4.740 0.001 0.000 0.280 224 N C -2.819 172.791 175.510 0.166 0.000 1.084 224 N CA -1.044 52.081 53.050 0.125 0.000 0.892 224 N CB 3.166 41.772 38.487 0.198 0.000 1.653 224 N HN -0.109 nan 8.380 nan 0.000 0.480 225 P HA 0.159 nan 4.420 nan 0.000 0.272 225 P C -0.003 177.392 177.300 0.159 0.000 1.223 225 P CA -0.056 63.126 63.100 0.138 0.000 0.784 225 P CB 0.860 32.615 31.700 0.091 0.000 0.923 226 G N 0.400 109.265 108.800 0.108 0.000 2.437 226 G HA2 0.495 4.456 3.960 0.001 0.000 0.319 226 G HA3 0.495 4.456 3.960 0.001 0.000 0.319 226 G C -0.851 173.808 174.900 -0.402 0.000 1.158 226 G CA -0.596 44.402 45.100 -0.170 0.000 0.899 226 G HN 0.497 nan 8.290 nan 0.000 0.502 227 V N 0.827 120.165 119.914 -0.960 0.000 2.459 227 V HA 0.822 4.943 4.120 0.001 0.000 0.295 227 V C -1.446 174.059 176.094 -0.983 0.000 1.029 227 V CA -0.920 60.846 62.300 -0.891 0.000 0.874 227 V CB 0.833 31.931 31.823 -1.208 0.000 0.985 227 V HN 0.601 nan 8.190 nan 0.000 0.438 228 Y N 1.846 122.016 120.300 -0.217 0.000 2.602 228 Y HA 0.653 5.204 4.550 0.001 0.000 0.342 228 Y C 0.796 176.691 175.900 -0.008 0.000 1.029 228 Y CA -0.954 57.098 58.100 -0.080 0.000 1.080 228 Y CB 1.790 40.220 38.460 -0.050 0.000 1.284 228 Y HN 0.623 nan 8.280 nan 0.000 0.485 229 T N 1.517 116.189 114.554 0.196 0.000 2.884 229 T HA 0.113 4.464 4.350 0.001 0.000 0.298 229 T C -0.087 174.722 174.700 0.183 0.000 0.998 229 T CA -0.700 61.505 62.100 0.175 0.000 1.124 229 T CB 0.290 69.233 68.868 0.124 0.000 0.931 229 T HN 0.373 nan 8.240 nan 0.000 0.531 230 K N 3.614 124.130 120.400 0.193 0.000 2.183 230 K HA 0.214 4.535 4.320 0.001 0.000 0.272 230 K C 0.920 177.648 176.600 0.214 0.000 1.113 230 K CA -0.303 56.069 56.287 0.142 0.000 0.949 230 K CB -0.007 32.536 32.500 0.072 0.000 1.365 230 K HN 0.401 nan 8.250 nan 0.000 0.420 231 V N 3.211 123.244 119.914 0.198 0.000 2.490 231 V HA -0.317 3.804 4.120 0.001 0.000 0.250 231 V C 2.278 178.489 176.094 0.195 0.000 1.061 231 V CA 1.819 64.271 62.300 0.253 0.000 1.064 231 V CB -0.905 31.000 31.823 0.138 0.000 0.670 231 V HN 0.990 nan 8.190 nan 0.000 0.461 232 c N 0.058 118.709 118.600 0.085 0.000 2.413 232 c HA -0.062 4.509 4.570 0.001 0.000 0.292 232 c C 2.108 176.189 174.090 -0.016 0.000 1.435 232 c CA 0.528 56.876 56.329 0.031 0.000 1.791 232 c CB -1.769 40.743 42.510 0.004 0.000 1.784 232 c HN 0.568 nan 8.230 nan 0.000 0.548 233 N N -0.311 118.335 118.700 -0.090 0.000 2.373 233 N HA 0.116 4.857 4.740 0.001 0.000 0.181 233 N C 0.280 175.550 175.510 -0.400 0.000 1.082 233 N CA 0.724 53.582 53.050 -0.320 0.000 0.885 233 N CB -0.142 37.999 38.487 -0.576 0.000 0.977 233 N HN 0.779 nan 8.380 nan 0.000 0.462 234 Y N -0.832 119.512 120.300 0.072 0.000 2.696 234 Y HA 0.276 4.827 4.550 0.001 0.000 0.260 234 Y C 1.617 177.633 175.900 0.193 0.000 1.165 234 Y CA -0.312 57.889 58.100 0.169 0.000 1.189 234 Y CB 0.194 38.779 38.460 0.208 0.000 1.180 234 Y HN -0.228 nan 8.280 nan 0.000 0.538 235 V N -0.337 119.700 119.914 0.205 0.000 2.343 235 V HA -0.261 3.860 4.120 0.001 0.000 0.247 235 V C 1.676 177.833 176.094 0.105 0.000 1.051 235 V CA 2.113 64.490 62.300 0.127 0.000 1.036 235 V CB -0.192 31.668 31.823 0.061 0.000 0.654 235 V HN 0.366 nan 8.190 nan 0.000 0.451 236 D N -1.033 119.437 120.400 0.117 0.000 2.097 236 D HA -0.218 4.423 4.640 0.001 0.000 0.195 236 D C 1.695 178.070 176.300 0.125 0.000 0.989 236 D CA 1.489 55.544 54.000 0.093 0.000 0.827 236 D CB -0.354 40.502 40.800 0.094 0.000 0.966 236 D HN 0.634 nan 8.370 nan 0.000 0.456 237 W N 1.878 123.226 121.300 0.079 0.000 2.333 237 W HA -0.173 4.487 4.660 0.001 0.000 0.316 237 W C 2.140 178.675 176.519 0.027 0.000 1.215 237 W CA 1.387 58.790 57.345 0.098 0.000 1.278 237 W CB -0.629 28.978 29.460 0.245 0.000 1.154 237 W HN -0.105 nan 8.180 nan 0.000 0.486 238 I N 0.508 120.997 120.570 -0.134 0.000 2.151 238 I HA -0.416 3.755 4.170 0.001 0.000 0.243 238 I C 2.743 178.598 176.117 -0.436 0.000 1.080 238 I CA 1.630 62.677 61.300 -0.422 0.000 1.339 238 I CB -0.962 36.958 38.000 -0.133 0.000 1.039 238 I HN 0.117 nan 8.210 nan 0.000 0.409 239 Q N 0.602 120.256 119.800 -0.244 0.000 2.030 239 Q HA -0.231 4.110 4.340 0.001 0.000 0.204 239 Q C 1.931 177.778 176.000 -0.254 0.000 0.986 239 Q CA 1.735 57.404 55.803 -0.224 0.000 0.843 239 Q CB -0.503 28.165 28.738 -0.116 0.000 0.904 239 Q HN 0.527 nan 8.270 nan 0.000 0.420 240 D N -0.146 120.128 120.400 -0.210 0.000 2.178 240 D HA -0.096 4.545 4.640 0.001 0.000 0.201 240 D C 1.842 177.980 176.300 -0.271 0.000 0.980 240 D CA 1.315 55.206 54.000 -0.181 0.000 0.842 240 D CB -0.196 40.548 40.800 -0.094 0.000 0.948 240 D HN 0.241 nan 8.370 nan 0.000 0.472 241 T N 0.870 115.146 114.554 -0.463 0.000 2.737 241 T HA -0.029 4.322 4.350 0.001 0.000 0.265 241 T C 2.217 176.574 174.700 -0.572 0.000 1.038 241 T CA 0.478 62.249 62.100 -0.550 0.000 1.144 241 T CB -0.107 68.209 68.868 -0.920 0.000 0.866 241 T HN 0.170 nan 8.240 nan 0.000 0.434 242 I N 1.256 121.377 120.570 -0.747 0.000 2.394 242 I HA -0.135 4.036 4.170 0.001 0.000 0.251 242 I C 2.842 178.733 176.117 -0.377 0.000 1.136 242 I CA 0.861 61.625 61.300 -0.894 0.000 1.425 242 I CB -0.413 37.048 38.000 -0.898 0.000 1.079 242 I HN 0.201 nan 8.210 nan 0.000 0.425 243 A N 0.752 123.413 122.820 -0.265 0.000 1.872 243 A HA -0.030 4.291 4.320 0.001 0.000 0.214 243 A C 2.465 180.006 177.584 -0.072 0.000 1.187 243 A CA 1.508 53.467 52.037 -0.131 0.000 0.614 243 A CB -0.680 18.251 19.000 -0.114 0.000 0.826 243 A HN 0.388 nan 8.150 nan 0.000 0.442 244 A N -0.828 121.941 122.820 -0.085 0.000 2.168 244 A HA 0.080 4.401 4.320 0.001 0.000 0.215 244 A C 1.048 178.643 177.584 0.018 0.000 1.152 244 A CA 0.398 52.416 52.037 -0.032 0.000 0.716 244 A CB -0.256 18.720 19.000 -0.039 0.000 0.794 244 A HN 0.560 nan 8.150 nan 0.000 0.465 245 N N 0.000 118.731 118.700 0.051 0.000 1.763 245 N HA 0.000 4.741 4.740 0.001 0.000 0.220 245 N CA 0.000 53.156 53.050 0.176 0.000 0.885 245 N CB 0.000 38.678 38.487 0.318 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667