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 1rxu_1_P DATA FIRST_RESID 4 DATA SEQUENCE SDVFHLGLTK NDLQGATLAI VPGDPDRVEK IAALMDKPVK LASHREFTTW DATA SEQUENCE RAELDGKPVI VCSTGIGGPS TSIAVEELAQ LGIRTFLRIG TTGAIQPHIN DATA SEQUENCE VGDVLVTTAS VRLDGASLHF APLEFPAVAD FECTTALVEA AKSIGATTHV DATA SEQUENCE GVTASSDTFY PGQERYDTYS GRVVRHFKGS MEEWQAMGVM NYEMESATLL DATA SEQUENCE TMCASQGLRA GMVAGVIVNR TQQEIPNAET MKQTESHAVK IVVEAARRLL 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.597 174.600 -0.006 0.000 1.055 4 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 4 S CB 0.000 63.169 63.200 -0.053 0.000 0.593 5 D N 1.157 121.559 120.400 0.003 0.000 2.346 5 D HA 0.188 4.828 4.640 -0.000 0.000 0.206 5 D C 0.816 177.134 176.300 0.030 0.000 1.001 5 D CA 1.395 55.404 54.000 0.016 0.000 0.871 5 D CB 0.706 41.515 40.800 0.016 0.000 0.943 5 D HN 0.615 nan 8.370 nan 0.000 0.518 6 V N -2.391 117.538 119.914 0.026 0.000 2.914 6 V HA 0.389 4.509 4.120 -0.000 0.000 0.314 6 V C 0.810 176.937 176.094 0.054 0.000 1.084 6 V CA -1.050 61.283 62.300 0.055 0.000 0.963 6 V CB 1.721 33.569 31.823 0.043 0.000 1.025 6 V HN -0.079 nan 8.190 nan 0.000 0.432 7 F N 0.909 120.820 119.950 -0.065 0.000 2.186 7 F HA -0.017 4.510 4.527 -0.000 0.000 0.299 7 F C 1.956 177.564 175.800 -0.319 0.000 1.090 7 F CA 2.343 60.225 58.000 -0.196 0.000 1.307 7 F CB 0.222 39.076 39.000 -0.243 0.000 1.019 7 F HN 0.836 nan 8.300 nan 0.000 0.489 8 H N -1.136 117.831 119.070 -0.173 0.000 2.460 8 H HA 0.194 4.750 4.556 0.000 0.000 0.297 8 H C 2.011 177.224 175.328 -0.193 0.000 1.023 8 H CA 0.913 56.813 56.048 -0.246 0.000 1.321 8 H CB -0.162 29.480 29.762 -0.202 0.000 1.455 8 H HN 0.111 nan 8.280 nan 0.000 0.539 9 L N -0.063 121.121 121.223 -0.064 0.000 2.291 9 L HA 0.108 4.448 4.340 -0.000 0.000 0.214 9 L C 0.916 177.850 176.870 0.108 0.000 1.120 9 L CA 0.702 55.547 54.840 0.007 0.000 0.799 9 L CB -0.462 41.573 42.059 -0.039 0.000 0.925 9 L HN 0.544 nan 8.230 nan 0.000 0.446 10 G N 1.538 110.309 108.800 -0.049 0.000 2.314 10 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.292 10 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.292 10 G C -0.266 174.667 174.900 0.055 0.000 1.059 10 G CA 0.154 45.217 45.100 -0.061 0.000 0.982 10 G HN 0.266 nan 8.290 nan 0.000 0.505 11 L N -0.476 120.762 121.223 0.025 0.000 2.309 11 L HA 0.899 5.239 4.340 -0.000 0.000 0.261 11 L C 0.610 177.488 176.870 0.013 0.000 1.021 11 L CA -0.642 54.215 54.840 0.028 0.000 0.823 11 L CB 2.512 44.592 42.059 0.034 0.000 1.366 11 L HN 0.386 nan 8.230 nan 0.000 0.423 12 T N -3.534 111.026 114.554 0.011 0.000 2.908 12 T HA 0.307 4.657 4.350 -0.000 0.000 0.290 12 T C 0.524 175.229 174.700 0.008 0.000 1.034 12 T CA -0.842 61.263 62.100 0.008 0.000 1.010 12 T CB 2.092 70.962 68.868 0.003 0.000 1.068 12 T HN 0.639 nan 8.240 nan 0.000 0.481 13 K N 0.936 121.341 120.400 0.009 0.000 2.160 13 K HA -0.198 4.122 4.320 -0.000 0.000 0.206 13 K C 2.018 178.620 176.600 0.003 0.000 1.047 13 K CA 1.570 57.861 56.287 0.007 0.000 0.930 13 K CB -0.198 32.307 32.500 0.008 0.000 0.720 13 K HN 0.706 nan 8.250 nan 0.000 0.450 14 N N 0.365 119.065 118.700 0.001 0.000 2.309 14 N HA -0.144 4.596 4.740 -0.000 0.000 0.182 14 N C 0.803 176.310 175.510 -0.005 0.000 1.018 14 N CA 0.986 54.035 53.050 -0.002 0.000 0.876 14 N CB 0.077 38.562 38.487 -0.003 0.000 0.972 14 N HN 0.233 nan 8.380 nan 0.000 0.434 15 D N 0.699 121.096 120.400 -0.005 0.000 2.218 15 D HA -0.106 4.534 4.640 -0.000 0.000 0.204 15 D C 1.782 178.078 176.300 -0.007 0.000 0.976 15 D CA 0.573 54.568 54.000 -0.009 0.000 0.853 15 D CB 0.061 40.857 40.800 -0.007 0.000 0.939 15 D HN 0.265 nan 8.370 nan 0.000 0.481 16 L N 0.037 121.259 121.223 -0.002 0.000 2.240 16 L HA 0.013 4.353 4.340 -0.000 0.000 0.211 16 L C 0.769 177.636 176.870 -0.005 0.000 1.106 16 L CA 0.654 55.493 54.840 -0.002 0.000 0.793 16 L CB -0.350 41.707 42.059 -0.003 0.000 0.927 16 L HN -0.028 nan 8.230 nan 0.000 0.446 17 Q N -0.402 119.395 119.800 -0.005 0.000 2.468 17 Q HA -0.245 4.095 4.340 -0.000 0.000 0.289 17 Q C 1.005 177.001 176.000 -0.007 0.000 1.299 17 Q CA 0.376 56.176 55.803 -0.006 0.000 0.838 17 Q CB -1.650 27.085 28.738 -0.005 0.000 1.195 17 Q HN 0.615 nan 8.270 nan 0.000 0.456 18 G N -2.214 106.581 108.800 -0.008 0.000 2.148 18 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.254 18 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.254 18 G C 0.266 175.156 174.900 -0.018 0.000 0.981 18 G CA 0.214 45.307 45.100 -0.011 0.000 0.670 18 G HN 1.184 nan 8.290 nan 0.000 0.528 19 A N -0.077 122.731 122.820 -0.020 0.000 2.531 19 A HA 0.609 4.929 4.320 -0.000 0.000 0.236 19 A C 1.476 179.028 177.584 -0.053 0.000 1.062 19 A CA 1.713 53.731 52.037 -0.032 0.000 0.760 19 A CB 0.263 19.246 19.000 -0.028 0.000 0.995 19 A HN 1.557 nan 8.150 nan 0.000 0.501 20 T N 0.003 114.514 114.554 -0.072 0.000 3.016 20 T HA 0.366 4.716 4.350 -0.000 0.000 0.271 20 T C 0.126 174.722 174.700 -0.173 0.000 0.968 20 T CA 0.058 62.096 62.100 -0.103 0.000 0.891 20 T CB -0.392 68.434 68.868 -0.069 0.000 1.149 20 T HN 0.520 nan 8.240 nan 0.000 0.524 21 L N 1.752 122.881 121.223 -0.155 0.000 2.346 21 L HA 0.871 5.211 4.340 -0.000 0.000 0.276 21 L C -1.361 175.396 176.870 -0.188 0.000 1.006 21 L CA -0.976 53.748 54.840 -0.192 0.000 0.817 21 L CB 1.772 43.766 42.059 -0.109 0.000 1.272 21 L HN 0.212 nan 8.230 nan 0.000 0.421 22 A N 5.848 128.514 122.820 -0.255 0.000 2.356 22 A HA 0.662 4.982 4.320 -0.000 0.000 0.310 22 A C -0.904 176.663 177.584 -0.029 0.000 1.075 22 A CA -0.543 51.415 52.037 -0.131 0.000 0.746 22 A CB 0.949 19.862 19.000 -0.145 0.000 1.221 22 A HN 0.676 nan 8.150 nan 0.000 0.443 23 I N 2.762 123.340 120.570 0.014 0.000 2.371 23 I HA 0.333 4.503 4.170 -0.000 0.000 0.290 23 I C -0.111 176.051 176.117 0.075 0.000 1.028 23 I CA -0.510 60.814 61.300 0.040 0.000 1.345 23 I CB 1.619 39.631 38.000 0.021 0.000 1.407 23 I HN 0.466 nan 8.210 nan 0.000 0.501 24 V N 5.764 125.736 119.914 0.096 0.000 2.276 24 V HA 0.481 4.601 4.120 -0.000 0.000 0.268 24 V C -2.485 173.654 176.094 0.074 0.000 1.032 24 V CA -1.915 60.453 62.300 0.113 0.000 0.810 24 V CB 0.366 32.291 31.823 0.170 0.000 1.060 24 V HN 0.466 nan 8.190 nan 0.000 0.446 25 P HA 0.318 nan 4.420 nan 0.000 0.274 25 P C 0.876 178.197 177.300 0.035 0.000 1.256 25 P CA 0.330 63.449 63.100 0.031 0.000 0.795 25 P CB 1.774 33.480 31.700 0.010 0.000 1.038 26 G N -0.436 108.373 108.800 0.016 0.000 2.486 26 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.210 26 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.210 26 G C 0.218 175.111 174.900 -0.012 0.000 1.168 26 G CA 0.377 45.481 45.100 0.007 0.000 0.820 26 G HN 0.525 nan 8.290 nan 0.000 0.544 27 D N 0.660 121.049 120.400 -0.019 0.000 2.317 27 D HA 0.281 4.921 4.640 -0.000 0.000 0.252 27 D C -1.493 174.791 176.300 -0.026 0.000 1.174 27 D CA -2.367 51.614 54.000 -0.032 0.000 0.866 27 D CB 1.947 42.726 40.800 -0.035 0.000 1.127 27 D HN -0.035 nan 8.370 nan 0.000 0.467 28 P HA -0.050 nan 4.420 nan 0.000 0.222 28 P C 0.431 177.721 177.300 -0.017 0.000 1.147 28 P CA 0.702 63.798 63.100 -0.007 0.000 0.790 28 P CB 0.348 32.041 31.700 -0.012 0.000 0.780 29 D N -1.045 119.335 120.400 -0.034 0.000 2.277 29 D HA -0.058 4.582 4.640 -0.000 0.000 0.208 29 D C 1.832 178.084 176.300 -0.080 0.000 0.962 29 D CA 0.582 54.553 54.000 -0.049 0.000 0.865 29 D CB -0.164 40.612 40.800 -0.041 0.000 0.939 29 D HN 0.195 nan 8.370 nan 0.000 0.510 30 R N 0.763 121.220 120.500 -0.072 0.000 2.307 30 R HA -0.000 4.340 4.340 -0.000 0.000 0.199 30 R C 1.887 178.108 176.300 -0.132 0.000 1.000 30 R CA 0.060 56.108 56.100 -0.087 0.000 1.023 30 R CB 0.214 30.481 30.300 -0.054 0.000 0.908 30 R HN -0.035 nan 8.270 nan 0.000 0.473 31 V N 0.739 120.564 119.914 -0.147 0.000 2.237 31 V HA -0.252 3.868 4.120 -0.000 0.000 0.245 31 V C 2.316 178.115 176.094 -0.492 0.000 1.046 31 V CA 2.127 64.304 62.300 -0.205 0.000 1.007 31 V CB -0.535 31.240 31.823 -0.080 0.000 0.638 31 V HN 0.439 nan 8.190 nan 0.000 0.445 32 E N 0.417 120.155 120.200 -0.771 0.000 2.058 32 E HA -0.325 4.025 4.350 -0.000 0.000 0.194 32 E C 2.252 178.481 176.600 -0.618 0.000 0.997 32 E CA 1.733 57.415 56.400 -1.197 0.000 0.801 32 E CB -0.082 29.006 29.700 -1.019 0.000 0.746 32 E HN 0.414 nan 8.360 nan 0.000 0.450 33 K N 0.489 120.669 120.400 -0.365 0.000 2.077 33 K HA -0.184 4.136 4.320 -0.000 0.000 0.213 33 K C 2.028 178.519 176.600 -0.182 0.000 1.051 33 K CA 1.848 58.005 56.287 -0.217 0.000 0.929 33 K CB -0.306 32.106 32.500 -0.146 0.000 0.715 33 K HN 0.252 nan 8.250 nan 0.000 0.451 34 I N -0.623 119.836 120.570 -0.184 0.000 2.277 34 I HA -0.197 3.973 4.170 -0.000 0.000 0.243 34 I C 2.159 178.204 176.117 -0.120 0.000 1.094 34 I CA 1.032 62.259 61.300 -0.120 0.000 1.393 34 I CB -0.287 37.662 38.000 -0.085 0.000 1.078 34 I HN 0.152 nan 8.210 nan 0.000 0.417 35 A N 0.801 123.510 122.820 -0.186 0.000 1.986 35 A HA -0.227 4.093 4.320 -0.000 0.000 0.220 35 A C 2.491 180.029 177.584 -0.076 0.000 1.171 35 A CA 1.930 53.903 52.037 -0.106 0.000 0.640 35 A CB -0.888 18.036 19.000 -0.125 0.000 0.811 35 A HN 0.444 nan 8.150 nan 0.000 0.451 36 A N -0.547 122.181 122.820 -0.152 0.000 2.019 36 A HA -0.010 4.310 4.320 -0.000 0.000 0.219 36 A C 1.896 179.455 177.584 -0.042 0.000 1.164 36 A CA 1.295 53.280 52.037 -0.087 0.000 0.644 36 A CB -0.424 18.504 19.000 -0.120 0.000 0.805 36 A HN 0.434 nan 8.150 nan 0.000 0.449 37 L N -1.129 120.066 121.223 -0.046 0.000 2.549 37 L HA 0.026 4.366 4.340 -0.000 0.000 0.229 37 L C 0.894 177.758 176.870 -0.009 0.000 1.158 37 L CA 0.796 55.621 54.840 -0.026 0.000 0.842 37 L CB -0.818 41.224 42.059 -0.028 0.000 0.952 37 L HN 0.516 nan 8.230 nan 0.000 0.452 38 M N -1.658 117.942 119.600 -0.001 0.000 2.861 38 M HA 0.332 4.812 4.480 -0.000 0.000 0.294 38 M C -0.641 175.675 176.300 0.026 0.000 1.185 38 M CA -0.895 54.413 55.300 0.014 0.000 0.809 38 M CB 1.254 33.866 32.600 0.020 0.000 1.722 38 M HN -0.196 nan 8.290 nan 0.000 0.496 39 D N 1.218 121.635 120.400 0.030 0.000 2.253 39 D HA 0.212 4.852 4.640 -0.000 0.000 0.249 39 D C -0.419 175.910 176.300 0.050 0.000 1.049 39 D CA -0.140 53.880 54.000 0.034 0.000 0.929 39 D CB 0.822 41.636 40.800 0.023 0.000 1.176 39 D HN 0.408 nan 8.370 nan 0.000 0.437 40 K N -0.682 119.749 120.400 0.052 0.000 3.451 40 K HA -0.149 4.171 4.320 -0.000 0.000 0.273 40 K C -2.452 174.206 176.600 0.096 0.000 0.944 40 K CA 0.168 56.490 56.287 0.058 0.000 0.734 40 K CB -1.774 30.748 32.500 0.037 0.000 1.437 40 K HN 0.321 nan 8.250 nan 0.000 0.454 41 P HA 0.220 nan 4.420 nan 0.000 0.276 41 P C -0.361 177.108 177.300 0.282 0.000 1.243 41 P CA -0.338 62.943 63.100 0.302 0.000 0.768 41 P CB 1.104 33.012 31.700 0.347 0.000 0.856 42 V N 4.117 124.121 119.914 0.149 0.000 2.686 42 V HA 0.281 4.401 4.120 -0.000 0.000 0.306 42 V C 0.113 175.733 176.094 -0.790 0.000 1.065 42 V CA -0.891 61.255 62.300 -0.257 0.000 0.894 42 V CB 2.230 33.969 31.823 -0.141 0.000 1.004 42 V HN 0.416 nan 8.190 nan 0.000 0.424 43 K N 3.916 123.434 120.400 -1.470 0.000 2.322 43 K HA 0.414 4.734 4.320 -0.000 0.000 0.283 43 K C 0.238 176.424 176.600 -0.689 0.000 1.042 43 K CA -0.196 55.087 56.287 -1.673 0.000 0.958 43 K CB 0.808 32.490 32.500 -1.364 0.000 0.984 43 K HN 0.651 nan 8.250 nan 0.000 0.473 44 L N 2.482 123.428 121.223 -0.462 0.000 2.347 44 L HA 0.340 4.680 4.340 -0.000 0.000 0.196 44 L C 0.433 177.223 176.870 -0.132 0.000 1.072 44 L CA 0.163 54.879 54.840 -0.207 0.000 0.817 44 L CB 0.387 42.389 42.059 -0.095 0.000 1.029 44 L HN 0.777 nan 8.230 nan 0.000 0.478 45 A N -1.117 121.645 122.820 -0.097 0.000 2.608 45 A HA 0.607 4.927 4.320 -0.000 0.000 0.292 45 A C -1.181 176.358 177.584 -0.075 0.000 1.066 45 A CA -0.270 51.727 52.037 -0.066 0.000 0.676 45 A CB 1.781 20.826 19.000 0.075 0.000 1.277 45 A HN -0.120 nan 8.150 nan 0.000 0.413 46 S N 0.800 116.343 115.700 -0.261 0.000 2.737 46 S HA 0.634 5.104 4.470 -0.000 0.000 0.269 46 S C -1.661 172.663 174.600 -0.460 0.000 1.150 46 S CA -0.484 57.598 58.200 -0.197 0.000 1.077 46 S CB 0.241 63.382 63.200 -0.099 0.000 1.075 46 S HN 0.717 nan 8.310 nan 0.000 0.476 47 H N 3.266 122.405 119.070 0.114 0.000 2.759 47 H HA 0.527 5.083 4.556 -0.000 0.000 0.354 47 H C 0.589 176.000 175.328 0.139 0.000 1.074 47 H CA -0.494 55.620 56.048 0.109 0.000 1.226 47 H CB 1.603 31.429 29.762 0.106 0.000 1.648 47 H HN 0.747 nan 8.280 nan 0.000 0.529 48 R N 0.464 121.061 120.500 0.162 0.000 3.750 48 R HA -0.245 4.095 4.340 -0.000 0.000 0.495 48 R C 1.252 177.473 176.300 -0.132 0.000 0.241 48 R CA 2.017 58.128 56.100 0.018 0.000 1.551 48 R CB -0.673 29.658 30.300 0.051 0.000 0.956 48 R HN 0.801 nan 8.270 nan 0.000 0.584 49 E N 1.566 121.507 120.200 -0.431 0.000 2.502 49 E HA -0.025 4.325 4.350 -0.000 0.000 0.194 49 E C -0.284 176.041 176.600 -0.459 0.000 1.062 49 E CA 0.685 56.802 56.400 -0.472 0.000 0.867 49 E CB 0.079 29.450 29.700 -0.548 0.000 0.888 49 E HN 0.289 nan 8.360 nan 0.000 0.510 50 F N 1.789 121.780 119.950 0.069 0.000 2.313 50 F HA 0.317 4.844 4.527 -0.000 0.000 0.369 50 F C 0.198 176.050 175.800 0.086 0.000 1.109 50 F CA -0.591 57.459 58.000 0.083 0.000 1.132 50 F CB 1.493 40.557 39.000 0.106 0.000 1.291 50 F HN -0.329 nan 8.300 nan 0.000 0.496 51 T N 2.080 116.771 114.554 0.229 0.000 2.779 51 T HA 0.514 4.864 4.350 -0.000 0.000 0.280 51 T C -0.105 174.753 174.700 0.263 0.000 0.987 51 T CA -0.571 61.655 62.100 0.211 0.000 0.966 51 T CB 1.199 70.177 68.868 0.183 0.000 0.933 51 T HN 0.412 nan 8.240 nan 0.000 0.442 52 T N 3.334 118.041 114.554 0.254 0.000 2.812 52 T HA 0.510 4.860 4.350 -0.000 0.000 0.282 52 T C -1.138 173.722 174.700 0.266 0.000 0.990 52 T CA -0.624 61.621 62.100 0.242 0.000 0.960 52 T CB 0.759 69.715 68.868 0.147 0.000 0.948 52 T HN 0.460 nan 8.240 nan 0.000 0.438 53 W N 1.694 123.010 121.300 0.027 0.000 2.781 53 W HA 0.660 5.320 4.660 -0.000 0.000 0.345 53 W C 0.178 176.704 176.519 0.011 0.000 1.085 53 W CA -1.078 56.276 57.345 0.015 0.000 1.198 53 W CB 1.388 30.855 29.460 0.011 0.000 1.423 53 W HN 0.384 nan 8.180 nan 0.000 0.532 54 R N 1.528 122.138 120.500 0.184 0.000 2.664 54 R HA 0.890 5.230 4.340 -0.000 0.000 0.286 54 R C -0.611 175.783 176.300 0.156 0.000 0.967 54 R CA -0.367 55.805 56.100 0.121 0.000 0.933 54 R CB 1.547 31.872 30.300 0.040 0.000 1.146 54 R HN 0.648 nan 8.270 nan 0.000 0.468 55 A N 2.239 125.126 122.820 0.112 0.000 2.535 55 A HA 0.494 4.814 4.320 -0.000 0.000 0.296 55 A C -1.567 176.049 177.584 0.053 0.000 1.248 55 A CA -0.675 51.421 52.037 0.098 0.000 0.686 55 A CB 1.731 20.795 19.000 0.106 0.000 1.315 55 A HN 0.685 nan 8.150 nan 0.000 0.460 56 E N -0.510 119.715 120.200 0.042 0.000 2.248 56 E HA 0.569 4.919 4.350 -0.000 0.000 0.267 56 E C -2.145 174.465 176.600 0.018 0.000 0.877 56 E CA -0.621 55.794 56.400 0.025 0.000 0.759 56 E CB 2.108 31.821 29.700 0.022 0.000 1.182 56 E HN 0.389 nan 8.360 nan 0.000 0.418 57 L N 3.929 125.158 121.223 0.010 0.000 2.372 57 L HA 0.276 4.616 4.340 -0.000 0.000 0.274 57 L C -1.032 175.838 176.870 0.001 0.000 0.988 57 L CA -0.113 54.730 54.840 0.005 0.000 0.833 57 L CB 1.390 43.450 42.059 0.000 0.000 1.236 57 L HN 0.544 nan 8.230 nan 0.000 0.410 58 D N 4.387 124.788 120.400 0.002 0.000 2.692 58 D HA -0.211 4.429 4.640 -0.000 0.000 0.233 58 D C 1.160 177.461 176.300 0.001 0.000 1.172 58 D CA 1.511 55.512 54.000 0.001 0.000 0.636 58 D CB -0.891 39.908 40.800 -0.002 0.000 1.028 58 D HN 1.139 nan 8.370 nan 0.000 0.419 59 G N -0.787 108.014 108.800 0.003 0.000 2.148 59 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.254 59 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.254 59 G C 0.197 175.098 174.900 0.002 0.000 0.981 59 G CA 0.700 45.802 45.100 0.003 0.000 0.670 59 G HN 0.451 nan 8.290 nan 0.000 0.528 60 K N 0.341 120.742 120.400 0.001 0.000 2.259 60 K HA 0.476 4.796 4.320 -0.000 0.000 0.252 60 K C -2.910 173.689 176.600 -0.001 0.000 0.936 60 K CA -2.033 54.252 56.287 -0.002 0.000 0.810 60 K CB 2.694 35.190 32.500 -0.007 0.000 1.143 60 K HN -0.054 nan 8.250 nan 0.000 0.427 61 P HA 0.163 nan 4.420 nan 0.000 0.271 61 P C -0.829 176.469 177.300 -0.005 0.000 1.216 61 P CA -0.366 62.735 63.100 0.001 0.000 0.771 61 P CB 0.726 32.425 31.700 -0.003 0.000 0.864 62 V N 4.834 124.752 119.914 0.006 0.000 2.760 62 V HA 0.373 4.493 4.120 -0.000 0.000 0.309 62 V C -0.213 175.894 176.094 0.021 0.000 1.077 62 V CA -0.687 61.614 62.300 0.000 0.000 0.910 62 V CB 2.307 34.132 31.823 0.004 0.000 1.008 62 V HN 0.388 nan 8.190 nan 0.000 0.424 63 I N 4.361 124.936 120.570 0.009 0.000 2.392 63 I HA 0.480 4.650 4.170 -0.000 0.000 0.295 63 I C -0.262 175.891 176.117 0.060 0.000 0.985 63 I CA -0.477 60.849 61.300 0.043 0.000 1.221 63 I CB 1.897 39.911 38.000 0.022 0.000 1.366 63 I HN 0.252 nan 8.210 nan 0.000 0.467 64 V N 5.547 125.528 119.914 0.112 0.000 2.417 64 V HA 0.436 4.556 4.120 -0.000 0.000 0.291 64 V C -0.285 175.898 176.094 0.148 0.000 1.024 64 V CA -0.484 61.880 62.300 0.106 0.000 0.861 64 V CB 1.984 33.853 31.823 0.076 0.000 0.985 64 V HN 0.900 nan 8.190 nan 0.000 0.436 65 C N 4.960 124.340 119.300 0.135 0.000 2.607 65 C HA 0.665 5.125 4.460 -0.000 0.000 0.350 65 C C 0.438 175.529 174.990 0.169 0.000 1.101 65 C CA -0.419 58.701 59.018 0.170 0.000 1.282 65 C CB 0.995 28.837 27.740 0.171 0.000 1.825 65 C HN 1.057 nan 8.230 nan 0.000 0.460 66 S N 3.384 119.191 115.700 0.179 0.000 2.580 66 S HA 0.405 4.875 4.470 -0.000 0.000 0.274 66 S C 0.926 175.658 174.600 0.220 0.000 1.329 66 S CA 0.386 58.672 58.200 0.143 0.000 1.036 66 S CB 1.358 64.607 63.200 0.082 0.000 0.919 66 S HN 1.029 nan 8.310 nan 0.000 0.515 67 T N -1.284 113.357 114.554 0.144 0.000 3.015 67 T HA 0.524 4.874 4.350 -0.000 0.000 0.250 67 T C 1.205 175.927 174.700 0.037 0.000 1.057 67 T CA 0.279 62.487 62.100 0.181 0.000 1.066 67 T CB -0.903 68.034 68.868 0.115 0.000 0.959 67 T HN 1.896 nan 8.240 nan 0.000 0.488 68 G N 1.517 110.283 108.800 -0.057 0.000 2.782 68 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.228 68 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.228 68 G C -0.599 174.268 174.900 -0.055 0.000 1.372 68 G CA -0.497 44.533 45.100 -0.116 0.000 0.862 68 G HN 0.639 nan 8.290 nan 0.000 0.547 69 I N 2.204 122.737 120.570 -0.060 0.000 2.371 69 I HA 0.531 4.700 4.170 -0.000 0.000 0.290 69 I C 1.099 177.205 176.117 -0.018 0.000 1.028 69 I CA 1.219 62.499 61.300 -0.033 0.000 1.345 69 I CB 0.687 38.661 38.000 -0.043 0.000 1.407 69 I HN 1.985 nan 8.210 nan 0.000 0.501 70 G N 3.894 112.693 108.800 -0.003 0.000 2.619 70 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.686 70 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.686 70 G C 0.497 175.400 174.900 0.005 0.000 1.256 70 G CA -0.494 44.607 45.100 0.002 0.000 0.826 70 G HN 0.913 nan 8.290 nan 0.000 0.619 71 G N 0.630 109.431 108.800 0.001 0.000 2.545 71 G HA2 0.007 3.967 3.960 -0.000 0.000 0.217 71 G HA3 0.007 3.967 3.960 -0.000 0.000 0.217 71 G C 0.193 175.096 174.900 0.006 0.000 1.218 71 G CA 2.316 47.414 45.100 -0.002 0.000 0.787 71 G HN 0.728 nan 8.290 nan 0.000 0.571 72 P HA -0.189 nan 4.420 nan 0.000 0.213 72 P C 2.537 179.864 177.300 0.045 0.000 1.176 72 P CA 2.822 65.925 63.100 0.004 0.000 0.919 72 P CB -0.385 31.313 31.700 -0.003 0.000 0.791 73 S N -2.077 113.666 115.700 0.070 0.000 2.382 73 S HA -0.148 4.322 4.470 -0.000 0.000 0.228 73 S C 1.952 176.685 174.600 0.222 0.000 1.027 73 S CA 1.954 60.265 58.200 0.185 0.000 0.991 73 S CB -2.011 61.252 63.200 0.106 0.000 0.823 73 S HN 0.118 nan 8.310 nan 0.000 0.469 74 T N 3.086 117.705 114.554 0.108 0.000 2.684 74 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 74 T C 2.325 177.021 174.700 -0.005 0.000 1.036 74 T CA 2.071 64.206 62.100 0.058 0.000 1.148 74 T CB -0.886 67.982 68.868 0.000 0.000 0.863 74 T HN 0.801 nan 8.240 nan 0.000 0.436 75 S N 1.246 116.944 115.700 -0.004 0.000 2.419 75 S HA -0.077 4.393 4.470 -0.000 0.000 0.235 75 S C 2.055 176.656 174.600 0.002 0.000 1.019 75 S CA 0.891 59.093 58.200 0.004 0.000 0.982 75 S CB -0.798 62.495 63.200 0.155 0.000 0.789 75 S HN 0.536 nan 8.310 nan 0.000 0.490 76 I N 2.029 122.584 120.570 -0.025 0.000 2.162 76 I HA -0.072 4.098 4.170 -0.000 0.000 0.238 76 I C 3.193 179.183 176.117 -0.211 0.000 1.076 76 I CA 1.075 62.288 61.300 -0.146 0.000 1.353 76 I CB -1.042 36.781 38.000 -0.294 0.000 1.063 76 I HN 0.439 nan 8.210 nan 0.000 0.408 77 A N 0.857 123.546 122.820 -0.218 0.000 1.892 77 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 77 A C 2.441 179.991 177.584 -0.056 0.000 1.188 77 A CA 2.155 54.082 52.037 -0.184 0.000 0.631 77 A CB -1.108 17.919 19.000 0.045 0.000 0.822 77 A HN 0.263 nan 8.150 nan 0.000 0.447 78 V N 0.117 119.965 119.914 -0.111 0.000 2.261 78 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 78 V C 2.632 178.649 176.094 -0.128 0.000 1.047 78 V CA 2.487 64.620 62.300 -0.279 0.000 1.015 78 V CB -0.844 30.616 31.823 -0.606 0.000 0.642 78 V HN 0.766 nan 8.190 nan 0.000 0.446 79 E N 0.990 121.138 120.200 -0.086 0.000 2.049 79 E HA -0.265 4.085 4.350 -0.000 0.000 0.198 79 E C 2.077 178.705 176.600 0.046 0.000 1.007 79 E CA 2.190 58.593 56.400 0.005 0.000 0.809 79 E CB -0.349 29.381 29.700 0.050 0.000 0.749 79 E HN 0.694 nan 8.360 nan 0.000 0.450 80 E N -0.206 120.007 120.200 0.022 0.000 2.107 80 E HA -0.097 4.253 4.350 -0.000 0.000 0.191 80 E C 2.328 178.968 176.600 0.067 0.000 0.982 80 E CA 0.936 57.357 56.400 0.035 0.000 0.809 80 E CB -0.141 29.555 29.700 -0.007 0.000 0.756 80 E HN 0.310 nan 8.360 nan 0.000 0.459 81 L N 0.683 121.974 121.223 0.113 0.000 2.141 81 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 81 L C 2.559 179.541 176.870 0.188 0.000 1.094 81 L CA 0.835 55.774 54.840 0.166 0.000 0.763 81 L CB -0.387 41.844 42.059 0.287 0.000 0.908 81 L HN 0.134 nan 8.230 nan 0.000 0.437 82 A N -0.504 122.478 122.820 0.269 0.000 1.902 82 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 82 A C 2.220 179.871 177.584 0.113 0.000 1.181 82 A CA 1.375 53.547 52.037 0.225 0.000 0.623 82 A CB -0.424 18.704 19.000 0.214 0.000 0.818 82 A HN 0.453 nan 8.150 nan 0.000 0.443 83 Q N -1.079 118.775 119.800 0.090 0.000 2.135 83 Q HA -0.143 4.197 4.340 -0.000 0.000 0.204 83 Q C 1.404 177.433 176.000 0.049 0.000 0.981 83 Q CA 1.084 56.924 55.803 0.062 0.000 0.856 83 Q CB -0.245 28.526 28.738 0.056 0.000 0.902 83 Q HN 0.467 nan 8.270 nan 0.000 0.425 84 L N -1.182 120.071 121.223 0.050 0.000 2.599 84 L HA 0.085 4.425 4.340 -0.000 0.000 0.230 84 L C 1.349 178.231 176.870 0.020 0.000 1.141 84 L CA 1.565 56.424 54.840 0.032 0.000 0.877 84 L CB -0.122 41.955 42.059 0.030 0.000 1.009 84 L HN 0.415 nan 8.230 nan 0.000 0.447 85 G N -1.512 107.303 108.800 0.025 0.000 2.192 85 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.193 85 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.193 85 G C 0.395 175.279 174.900 -0.027 0.000 0.999 85 G CA -0.416 44.688 45.100 0.006 0.000 0.659 85 G HN 0.083 nan 8.290 nan 0.000 0.503 86 I N 1.017 121.555 120.570 -0.052 0.000 2.618 86 I HA 0.285 4.455 4.170 -0.000 0.000 0.284 86 I C 1.333 177.331 176.117 -0.197 0.000 1.146 86 I CA 0.305 61.476 61.300 -0.215 0.000 1.425 86 I CB 1.010 38.767 38.000 -0.404 0.000 1.383 86 I HN 0.070 nan 8.210 nan 0.000 0.562 87 R N 2.896 123.252 120.500 -0.239 0.000 2.435 87 R HA 0.185 4.525 4.340 -0.000 0.000 0.221 87 R C -0.085 176.160 176.300 -0.091 0.000 0.885 87 R CA 0.315 56.368 56.100 -0.078 0.000 1.018 87 R CB 0.391 30.675 30.300 -0.027 0.000 1.259 87 R HN 0.529 nan 8.270 nan 0.000 0.597 88 T N 1.343 115.724 114.554 -0.288 0.000 2.812 88 T HA 0.589 4.939 4.350 -0.000 0.000 0.282 88 T C -0.862 173.619 174.700 -0.366 0.000 0.990 88 T CA -0.280 61.720 62.100 -0.167 0.000 0.960 88 T CB 1.215 70.026 68.868 -0.095 0.000 0.948 88 T HN -0.159 nan 8.240 nan 0.000 0.438 89 F N 2.621 122.568 119.950 -0.006 0.000 2.493 89 F HA 0.546 5.073 4.527 -0.000 0.000 0.329 89 F C -0.169 175.626 175.800 -0.008 0.000 1.126 89 F CA -1.079 56.917 58.000 -0.006 0.000 0.937 89 F CB 1.356 40.347 39.000 -0.014 0.000 1.146 89 F HN 0.180 nan 8.300 nan 0.000 0.442 90 L N 4.394 125.698 121.223 0.135 0.000 2.298 90 L HA 0.511 4.851 4.340 -0.000 0.000 0.284 90 L C -0.072 176.846 176.870 0.080 0.000 1.013 90 L CA -0.651 54.236 54.840 0.078 0.000 0.824 90 L CB 1.739 43.816 42.059 0.031 0.000 1.221 90 L HN 0.612 nan 8.230 nan 0.000 0.418 91 R N 3.991 124.530 120.500 0.065 0.000 2.297 91 R HA 0.458 4.798 4.340 -0.000 0.000 0.308 91 R C -0.929 175.387 176.300 0.027 0.000 1.029 91 R CA -0.472 55.657 56.100 0.048 0.000 0.929 91 R CB 1.310 31.631 30.300 0.035 0.000 1.046 91 R HN 0.465 nan 8.270 nan 0.000 0.461 92 I N 4.144 124.729 120.570 0.024 0.000 2.406 92 I HA 0.514 4.684 4.170 -0.000 0.000 0.290 92 I C -0.549 175.574 176.117 0.011 0.000 0.999 92 I CA -0.002 61.305 61.300 0.012 0.000 1.124 92 I CB 1.324 39.328 38.000 0.007 0.000 1.289 92 I HN 0.847 nan 8.210 nan 0.000 0.441 93 G N 4.704 113.509 108.800 0.009 0.000 2.949 93 G HA2 0.709 4.669 3.960 -0.000 0.000 0.285 93 G HA3 0.709 4.669 3.960 -0.000 0.000 0.285 93 G C -1.022 173.886 174.900 0.012 0.000 1.395 93 G CA -0.390 44.716 45.100 0.011 0.000 0.901 93 G HN 0.589 nan 8.290 nan 0.000 0.519 94 T N -2.890 111.675 114.554 0.018 0.000 2.908 94 T HA 0.755 5.105 4.350 -0.000 0.000 0.290 94 T C -0.453 174.268 174.700 0.034 0.000 1.034 94 T CA -0.636 61.479 62.100 0.025 0.000 1.010 94 T CB 2.096 70.980 68.868 0.027 0.000 1.068 94 T HN 0.899 nan 8.240 nan 0.000 0.481 95 T N -0.172 114.401 114.554 0.033 0.000 2.821 95 T HA 0.690 5.040 4.350 -0.000 0.000 0.306 95 T C -0.659 174.058 174.700 0.029 0.000 1.313 95 T CA -0.392 61.728 62.100 0.032 0.000 1.012 95 T CB 1.412 70.288 68.868 0.013 0.000 1.298 95 T HN 1.185 nan 8.240 nan 0.000 0.502 96 G N 1.305 110.123 108.800 0.029 0.000 2.370 96 G HA2 0.656 4.616 3.960 -0.000 0.000 0.317 96 G HA3 0.656 4.616 3.960 -0.000 0.000 0.317 96 G C -0.074 174.828 174.900 0.003 0.000 1.162 96 G CA -0.213 44.899 45.100 0.020 0.000 0.922 96 G HN 0.972 nan 8.290 nan 0.000 0.454 97 A N 2.037 124.838 122.820 -0.031 0.000 2.371 97 A HA 0.537 4.857 4.320 -0.000 0.000 0.257 97 A C 1.106 178.646 177.584 -0.073 0.000 1.089 97 A CA -0.359 51.627 52.037 -0.085 0.000 0.794 97 A CB 0.255 19.179 19.000 -0.125 0.000 1.029 97 A HN 1.274 nan 8.150 nan 0.000 0.488 98 I N -2.088 118.415 120.570 -0.111 0.000 4.154 98 I HA 0.229 4.399 4.170 -0.000 0.000 0.334 98 I C -0.031 176.035 176.117 -0.084 0.000 1.371 98 I CA -0.303 60.954 61.300 -0.071 0.000 1.110 98 I CB 0.183 38.131 38.000 -0.086 0.000 1.085 98 I HN 0.329 nan 8.210 nan 0.000 0.398 99 Q N 2.963 122.664 119.800 -0.165 0.000 2.241 99 Q HA 0.356 4.696 4.340 -0.000 0.000 0.254 99 Q C -1.783 174.083 176.000 -0.224 0.000 0.917 99 Q CA -2.121 53.563 55.803 -0.199 0.000 0.919 99 Q CB 1.654 30.161 28.738 -0.386 0.000 1.237 99 Q HN 0.065 nan 8.270 nan 0.000 0.434 100 P HA -0.135 nan 4.420 nan 0.000 0.223 100 P C 0.753 178.032 177.300 -0.034 0.000 1.151 100 P CA 1.323 64.400 63.100 -0.038 0.000 0.787 100 P CB 0.143 31.860 31.700 0.028 0.000 0.788 101 H N -1.203 117.836 119.070 -0.051 0.000 2.551 101 H HA 0.214 4.770 4.556 0.000 0.000 0.266 101 H C 0.667 175.950 175.328 -0.075 0.000 0.964 101 H CA -0.254 55.770 56.048 -0.040 0.000 1.180 101 H CB -0.514 29.233 29.762 -0.024 0.000 1.408 101 H HN 0.118 nan 8.280 nan 0.000 0.563 102 I N 3.213 123.452 120.570 -0.551 0.000 2.371 102 I HA 0.052 4.222 4.170 -0.000 0.000 0.290 102 I C -0.171 175.862 176.117 -0.139 0.000 1.028 102 I CA -0.343 60.697 61.300 -0.432 0.000 1.345 102 I CB 0.792 38.425 38.000 -0.611 0.000 1.407 102 I HN 0.116 nan 8.210 nan 0.000 0.501 103 N N 4.964 123.665 118.700 0.001 0.000 2.443 103 N HA 0.329 5.069 4.740 -0.000 0.000 0.293 103 N C -0.626 174.902 175.510 0.030 0.000 1.159 103 N CA -0.602 52.462 53.050 0.023 0.000 0.904 103 N CB 2.117 40.638 38.487 0.056 0.000 1.214 103 N HN 0.156 nan 8.380 nan 0.000 0.513 104 V N 0.848 120.777 119.914 0.025 0.000 2.557 104 V HA 0.248 4.368 4.120 -0.000 0.000 0.301 104 V C 1.560 177.684 176.094 0.050 0.000 1.026 104 V CA 1.180 63.499 62.300 0.031 0.000 1.137 104 V CB -0.051 31.788 31.823 0.027 0.000 0.917 104 V HN 1.071 nan 8.190 nan 0.000 0.484 105 G N 3.596 112.432 108.800 0.060 0.000 2.284 105 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.216 105 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.216 105 G C -0.058 174.897 174.900 0.092 0.000 1.009 105 G CA -0.048 45.108 45.100 0.093 0.000 0.625 105 G HN 0.671 nan 8.290 nan 0.000 0.501 106 D N 0.568 121.012 120.400 0.073 0.000 2.400 106 D HA 0.452 5.092 4.640 -0.000 0.000 0.238 106 D C 0.537 176.851 176.300 0.024 0.000 1.157 106 D CA 0.171 54.211 54.000 0.066 0.000 0.889 106 D CB 1.652 42.563 40.800 0.185 0.000 1.199 106 D HN 0.248 nan 8.370 nan 0.000 0.436 107 V N 2.447 122.340 119.914 -0.036 0.000 2.435 107 V HA 0.313 4.433 4.120 -0.000 0.000 0.290 107 V C 0.119 176.212 176.094 -0.001 0.000 1.030 107 V CA -0.729 61.534 62.300 -0.062 0.000 0.881 107 V CB 1.177 32.899 31.823 -0.169 0.000 0.983 107 V HN 0.271 nan 8.190 nan 0.000 0.445 108 L N 5.435 126.664 121.223 0.011 0.000 2.313 108 L HA 0.611 4.951 4.340 -0.000 0.000 0.283 108 L C -0.613 176.257 176.870 -0.000 0.000 1.013 108 L CA -0.762 54.095 54.840 0.029 0.000 0.816 108 L CB 1.850 43.922 42.059 0.022 0.000 1.236 108 L HN 0.323 nan 8.230 nan 0.000 0.419 109 V N 1.998 121.912 119.914 0.000 0.000 2.394 109 V HA 0.308 4.428 4.120 -0.000 0.000 0.282 109 V C 0.306 176.397 176.094 -0.006 0.000 1.031 109 V CA -0.351 61.942 62.300 -0.013 0.000 0.881 109 V CB 1.751 33.557 31.823 -0.028 0.000 0.982 109 V HN 0.740 nan 8.190 nan 0.000 0.451 110 T N 3.497 118.045 114.554 -0.011 0.000 2.744 110 T HA 0.241 4.591 4.350 -0.000 0.000 0.291 110 T C 1.263 175.959 174.700 -0.006 0.000 0.957 110 T CA 0.046 62.138 62.100 -0.012 0.000 1.002 110 T CB 1.319 70.176 68.868 -0.018 0.000 0.919 110 T HN 0.942 nan 8.240 nan 0.000 0.468 111 T N 0.809 115.362 114.554 -0.001 0.000 2.894 111 T HA 0.490 4.840 4.350 -0.000 0.000 0.258 111 T C 0.781 175.487 174.700 0.011 0.000 1.043 111 T CA 0.255 62.362 62.100 0.012 0.000 1.141 111 T CB 0.164 69.045 68.868 0.022 0.000 0.873 111 T HN 0.750 nan 8.240 nan 0.000 0.449 112 A N 0.006 122.823 122.820 -0.004 0.000 2.599 112 A HA 0.711 5.031 4.320 -0.000 0.000 0.290 112 A C -1.109 176.455 177.584 -0.033 0.000 1.101 112 A CA -0.831 51.200 52.037 -0.009 0.000 0.674 112 A CB 1.355 20.350 19.000 -0.008 0.000 1.277 112 A HN 0.197 nan 8.150 nan 0.000 0.419 113 S N -0.462 115.217 115.700 -0.036 0.000 2.542 113 S HA 0.579 5.049 4.470 -0.000 0.000 0.293 113 S C -0.545 174.001 174.600 -0.090 0.000 1.089 113 S CA -0.511 57.648 58.200 -0.069 0.000 0.961 113 S CB 1.715 64.885 63.200 -0.050 0.000 1.062 113 S HN 0.864 nan 8.310 nan 0.000 0.483 114 V N 3.402 123.210 119.914 -0.178 0.000 2.479 114 V HA 0.176 4.296 4.120 -0.000 0.000 0.281 114 V C 0.597 176.607 176.094 -0.141 0.000 1.031 114 V CA 0.019 62.175 62.300 -0.240 0.000 1.038 114 V CB -0.119 31.352 31.823 -0.587 0.000 0.981 114 V HN 0.684 nan 8.190 nan 0.000 0.478 115 R N 5.576 126.050 120.500 -0.043 0.000 2.612 115 R HA 0.294 4.634 4.340 -0.000 0.000 0.273 115 R C -0.042 176.302 176.300 0.073 0.000 1.376 115 R CA -0.081 56.035 56.100 0.026 0.000 1.171 115 R CB 0.014 30.353 30.300 0.066 0.000 1.151 115 R HN 0.666 nan 8.270 nan 0.000 0.560 116 L N 2.777 124.046 121.223 0.077 0.000 2.978 116 L HA 0.172 4.512 4.340 -0.000 0.000 0.239 116 L C 0.111 177.070 176.870 0.148 0.000 1.293 116 L CA -0.310 54.642 54.840 0.187 0.000 1.085 116 L CB -0.656 41.557 42.059 0.256 0.000 1.432 116 L HN 0.528 nan 8.230 nan 0.000 0.512 117 D N -1.487 118.977 120.400 0.107 0.000 2.533 117 D HA 0.311 4.951 4.640 -0.000 0.000 0.247 117 D C 0.676 177.026 176.300 0.083 0.000 1.056 117 D CA -0.386 53.660 54.000 0.077 0.000 1.054 117 D CB 1.983 42.812 40.800 0.047 0.000 1.400 117 D HN -0.052 nan 8.370 nan 0.000 0.533 118 G N -0.831 108.000 108.800 0.051 0.000 2.651 118 G HA2 0.197 4.157 3.960 -0.000 0.000 0.207 118 G HA3 0.197 4.157 3.960 -0.000 0.000 0.207 118 G C 1.320 176.218 174.900 -0.003 0.000 1.131 118 G CA 0.683 45.812 45.100 0.049 0.000 0.816 118 G HN 0.611 nan 8.290 nan 0.000 0.534 119 A N 1.762 124.539 122.820 -0.072 0.000 1.898 119 A HA -0.022 4.298 4.320 -0.000 0.000 0.216 119 A C 2.708 180.388 177.584 0.160 0.000 1.181 119 A CA 2.468 54.430 52.037 -0.125 0.000 0.620 119 A CB -0.846 18.140 19.000 -0.024 0.000 0.819 119 A HN 0.784 nan 8.150 nan 0.000 0.442 120 S N 0.415 116.216 115.700 0.168 0.000 2.392 120 S HA -0.201 4.269 4.470 -0.000 0.000 0.232 120 S C 1.811 176.565 174.600 0.257 0.000 1.041 120 S CA 1.718 60.052 58.200 0.222 0.000 1.026 120 S CB -0.882 62.392 63.200 0.124 0.000 0.845 120 S HN 0.478 nan 8.310 nan 0.000 0.465 121 L N 0.666 122.021 121.223 0.221 0.000 2.201 121 L HA -0.054 4.286 4.340 -0.000 0.000 0.212 121 L C 2.551 179.525 176.870 0.172 0.000 1.105 121 L CA 1.413 56.368 54.840 0.193 0.000 0.775 121 L CB -0.815 41.355 42.059 0.185 0.000 0.913 121 L HN 0.517 nan 8.230 nan 0.000 0.440 122 H N -1.617 117.418 119.070 -0.058 0.000 2.559 122 H HA -0.032 4.524 4.556 -0.000 0.000 0.273 122 H C 1.451 176.485 175.328 -0.491 0.000 1.000 122 H CA 0.688 56.566 56.048 -0.285 0.000 1.195 122 H CB 0.322 29.846 29.762 -0.395 0.000 1.368 122 H HN 0.345 nan 8.280 nan 0.000 0.592 123 F N -0.244 119.731 119.950 0.042 0.000 2.637 123 F HA 0.418 4.945 4.527 -0.000 0.000 0.284 123 F C 0.920 176.638 175.800 -0.137 0.000 1.105 123 F CA 0.089 58.054 58.000 -0.057 0.000 1.356 123 F CB 0.967 39.915 39.000 -0.087 0.000 1.096 123 F HN -0.034 nan 8.300 nan 0.000 0.616 124 A N 0.194 123.044 122.820 0.049 0.000 2.589 124 A HA 0.600 4.920 4.320 -0.000 0.000 0.296 124 A C -2.788 174.826 177.584 0.050 0.000 1.062 124 A CA -1.416 50.584 52.037 -0.062 0.000 0.686 124 A CB 0.588 19.369 19.000 -0.365 0.000 1.282 124 A HN -0.184 nan 8.150 nan 0.000 0.404 125 P HA 0.096 nan 4.420 nan 0.000 0.270 125 P C 0.867 178.253 177.300 0.143 0.000 1.223 125 P CA -0.243 62.914 63.100 0.095 0.000 0.785 125 P CB 0.674 32.426 31.700 0.086 0.000 0.923 126 L N 1.800 123.094 121.223 0.118 0.000 2.127 126 L HA -0.201 4.139 4.340 -0.000 0.000 0.211 126 L C 2.251 179.201 176.870 0.132 0.000 1.089 126 L CA 1.847 56.762 54.840 0.124 0.000 0.757 126 L CB -1.205 40.914 42.059 0.100 0.000 0.899 126 L HN 0.446 nan 8.230 nan 0.000 0.434 127 E N -1.007 119.267 120.200 0.124 0.000 2.409 127 E HA -0.245 4.105 4.350 -0.000 0.000 0.198 127 E C 0.744 177.415 176.600 0.118 0.000 1.024 127 E CA 0.125 56.586 56.400 0.101 0.000 0.861 127 E CB -0.749 28.998 29.700 0.080 0.000 0.788 127 E HN 0.440 nan 8.360 nan 0.000 0.521 128 F N 4.145 124.118 119.950 0.038 0.000 2.456 128 F HA 0.206 4.733 4.527 0.000 0.000 0.358 128 F C -1.996 173.823 175.800 0.031 0.000 1.095 128 F CA -2.602 55.420 58.000 0.036 0.000 1.216 128 F CB 0.762 39.789 39.000 0.044 0.000 1.125 128 F HN -0.172 nan 8.300 nan 0.000 0.549 129 P HA 0.119 nan 4.420 nan 0.000 0.282 129 P C -1.098 176.241 177.300 0.065 0.000 1.262 129 P CA -0.310 62.722 63.100 -0.113 0.000 0.773 129 P CB 1.179 32.738 31.700 -0.235 0.000 0.879 130 A N 4.212 127.093 122.820 0.102 0.000 3.048 130 A HA 0.222 4.542 4.320 -0.000 0.000 0.264 130 A C 0.343 177.960 177.584 0.055 0.000 1.796 130 A CA -0.251 51.850 52.037 0.107 0.000 1.445 130 A CB -1.030 18.008 19.000 0.064 0.000 1.074 130 A HN 0.480 nan 8.150 nan 0.000 0.621 131 V N 1.861 121.813 119.914 0.064 0.000 2.427 131 V HA 0.696 4.816 4.120 -0.000 0.000 0.286 131 V C 0.587 176.715 176.094 0.056 0.000 1.034 131 V CA -0.274 62.047 62.300 0.036 0.000 0.893 131 V CB 1.226 33.052 31.823 0.005 0.000 0.982 131 V HN 0.906 nan 8.190 nan 0.000 0.452 132 A N 4.434 127.281 122.820 0.045 0.000 2.386 132 A HA 0.361 4.681 4.320 -0.000 0.000 0.248 132 A C 0.157 177.785 177.584 0.073 0.000 1.082 132 A CA 0.015 52.081 52.037 0.048 0.000 0.789 132 A CB 0.086 19.103 19.000 0.028 0.000 1.025 132 A HN 1.091 nan 8.150 nan 0.000 0.490 133 D N 0.379 120.824 120.400 0.075 0.000 2.424 133 D HA 0.090 4.730 4.640 -0.000 0.000 0.244 133 D C 0.666 177.034 176.300 0.113 0.000 1.134 133 D CA -0.067 53.995 54.000 0.102 0.000 0.881 133 D CB 0.156 41.009 40.800 0.088 0.000 1.191 133 D HN 0.414 nan 8.370 nan 0.000 0.445 134 F N 2.801 122.761 119.950 0.016 0.000 2.134 134 F HA -0.109 4.418 4.527 -0.000 0.000 0.299 134 F C 1.898 177.703 175.800 0.009 0.000 1.097 134 F CA 1.421 59.426 58.000 0.009 0.000 1.264 134 F CB 0.086 39.089 39.000 0.006 0.000 1.001 134 F HN 0.548 nan 8.300 nan 0.000 0.479 135 E N -0.534 119.673 120.200 0.010 0.000 2.077 135 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 135 E C 2.330 178.853 176.600 -0.128 0.000 0.989 135 E CA 1.621 57.973 56.400 -0.081 0.000 0.800 135 E CB -0.406 29.314 29.700 0.034 0.000 0.746 135 E HN 0.461 nan 8.360 nan 0.000 0.452 136 C N 0.162 119.422 119.300 -0.066 0.000 2.432 136 C HA -0.106 4.354 4.460 -0.000 0.000 0.277 136 C C 2.837 177.770 174.990 -0.095 0.000 1.249 136 C CA 1.128 60.114 59.018 -0.054 0.000 1.725 136 C CB -0.965 26.771 27.740 -0.005 0.000 2.028 136 C HN 0.514 nan 8.230 nan 0.000 0.477 137 T N 0.558 115.037 114.554 -0.124 0.000 2.708 137 T HA -0.174 4.176 4.350 -0.000 0.000 0.266 137 T C 1.811 176.388 174.700 -0.204 0.000 1.037 137 T CA 2.197 64.213 62.100 -0.140 0.000 1.146 137 T CB -0.573 68.222 68.868 -0.123 0.000 0.865 137 T HN 0.582 nan 8.240 nan 0.000 0.435 138 T N 1.946 116.288 114.554 -0.353 0.000 2.720 138 T HA -0.078 4.272 4.350 -0.000 0.000 0.268 138 T C 2.377 176.965 174.700 -0.187 0.000 1.037 138 T CA 1.266 63.161 62.100 -0.341 0.000 1.144 138 T CB -0.583 67.973 68.868 -0.520 0.000 0.864 138 T HN 0.448 nan 8.240 nan 0.000 0.444 139 A N 0.973 123.703 122.820 -0.151 0.000 1.902 139 A HA -0.011 4.309 4.320 -0.000 0.000 0.217 139 A C 2.308 179.846 177.584 -0.077 0.000 1.181 139 A CA 1.292 53.273 52.037 -0.093 0.000 0.623 139 A CB -0.834 18.124 19.000 -0.070 0.000 0.818 139 A HN 0.471 nan 8.150 nan 0.000 0.443 140 L N -0.785 120.391 121.223 -0.078 0.000 2.005 140 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 140 L C 2.566 179.395 176.870 -0.069 0.000 1.072 140 L CA 1.144 55.946 54.840 -0.064 0.000 0.744 140 L CB -0.602 41.424 42.059 -0.055 0.000 0.895 140 L HN 0.236 nan 8.230 nan 0.000 0.433 141 V N -0.145 119.720 119.914 -0.082 0.000 2.287 141 V HA -0.331 3.789 4.120 -0.000 0.000 0.248 141 V C 2.418 178.470 176.094 -0.069 0.000 1.053 141 V CA 2.016 64.271 62.300 -0.076 0.000 1.027 141 V CB -0.427 31.346 31.823 -0.083 0.000 0.646 141 V HN 0.447 nan 8.190 nan 0.000 0.447 142 E N -0.351 119.806 120.200 -0.071 0.000 2.047 142 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 142 E C 2.345 178.917 176.600 -0.047 0.000 0.987 142 E CA 1.142 57.509 56.400 -0.056 0.000 0.799 142 E CB -0.364 29.302 29.700 -0.056 0.000 0.752 142 E HN 0.582 nan 8.360 nan 0.000 0.449 143 A N 1.403 124.195 122.820 -0.047 0.000 1.892 143 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 143 A C 2.380 179.939 177.584 -0.041 0.000 1.188 143 A CA 2.058 54.072 52.037 -0.038 0.000 0.631 143 A CB -0.850 18.128 19.000 -0.037 0.000 0.822 143 A HN 0.333 nan 8.150 nan 0.000 0.447 144 A N -0.875 121.911 122.820 -0.057 0.000 1.972 144 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 144 A C 2.108 179.654 177.584 -0.065 0.000 1.169 144 A CA 1.997 53.988 52.037 -0.076 0.000 0.635 144 A CB -0.386 18.556 19.000 -0.096 0.000 0.810 144 A HN 0.559 nan 8.150 nan 0.000 0.446 145 K N 0.186 120.555 120.400 -0.053 0.000 2.057 145 K HA -0.122 4.198 4.320 -0.000 0.000 0.206 145 K C 2.343 178.928 176.600 -0.026 0.000 1.050 145 K CA 1.553 57.815 56.287 -0.042 0.000 0.935 145 K CB -0.151 32.325 32.500 -0.038 0.000 0.715 145 K HN 0.612 nan 8.250 nan 0.000 0.439 146 S N 0.665 116.352 115.700 -0.022 0.000 2.453 146 S HA -0.119 4.351 4.470 -0.000 0.000 0.231 146 S C 1.791 176.391 174.600 -0.000 0.000 1.005 146 S CA 0.967 59.160 58.200 -0.011 0.000 0.949 146 S CB -0.460 62.732 63.200 -0.012 0.000 0.774 146 S HN 0.479 nan 8.310 nan 0.000 0.510 147 I N -1.839 118.734 120.570 0.005 0.000 3.883 147 I HA 0.579 4.749 4.170 -0.000 0.000 0.326 147 I C 1.399 177.550 176.117 0.057 0.000 1.283 147 I CA 0.437 61.757 61.300 0.034 0.000 1.161 147 I CB -0.122 37.910 38.000 0.053 0.000 1.012 147 I HN 0.326 nan 8.210 nan 0.000 0.421 148 G N 1.123 109.936 108.800 0.022 0.000 2.179 148 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.260 148 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.260 148 G C 0.588 175.502 174.900 0.024 0.000 0.977 148 G CA 0.006 45.120 45.100 0.024 0.000 0.641 148 G HN 1.028 nan 8.290 nan 0.000 0.533 149 A N 0.510 123.323 122.820 -0.011 0.000 2.531 149 A HA 0.555 4.875 4.320 -0.000 0.000 0.236 149 A C 1.065 178.581 177.584 -0.113 0.000 1.062 149 A CA 1.483 53.447 52.037 -0.121 0.000 0.760 149 A CB 0.199 18.930 19.000 -0.448 0.000 0.995 149 A HN 1.861 nan 8.150 nan 0.000 0.501 150 T N 1.713 116.210 114.554 -0.095 0.000 2.727 150 T HA 0.484 4.834 4.350 -0.000 0.000 0.295 150 T C 0.053 174.614 174.700 -0.232 0.000 0.915 150 T CA 0.046 62.068 62.100 -0.130 0.000 1.066 150 T CB -0.405 68.424 68.868 -0.066 0.000 0.891 150 T HN 0.580 nan 8.240 nan 0.000 0.516 151 T N 5.380 119.747 114.554 -0.311 0.000 2.863 151 T HA 0.459 4.809 4.350 -0.000 0.000 0.285 151 T C -0.897 173.529 174.700 -0.457 0.000 1.009 151 T CA -0.747 61.177 62.100 -0.295 0.000 0.989 151 T CB 0.936 69.704 68.868 -0.167 0.000 1.004 151 T HN 0.706 nan 8.240 nan 0.000 0.455 152 H N 0.895 119.955 119.070 -0.016 0.000 2.529 152 H HA 0.548 5.104 4.556 -0.000 0.000 0.348 152 H C -1.016 174.307 175.328 -0.008 0.000 1.079 152 H CA -0.534 55.517 56.048 0.005 0.000 1.198 152 H CB 1.792 31.565 29.762 0.019 0.000 1.521 152 H HN 0.250 nan 8.280 nan 0.000 0.514 153 V N 2.363 122.340 119.914 0.105 0.000 2.417 153 V HA 0.710 4.830 4.120 -0.000 0.000 0.291 153 V C 0.538 176.665 176.094 0.054 0.000 1.024 153 V CA -0.214 62.116 62.300 0.051 0.000 0.861 153 V CB 1.375 33.210 31.823 0.020 0.000 0.985 153 V HN 1.086 nan 8.190 nan 0.000 0.436 154 G N 3.110 111.928 108.800 0.031 0.000 2.335 154 G HA2 0.424 4.384 3.960 -0.000 0.000 0.291 154 G HA3 0.424 4.384 3.960 -0.000 0.000 0.291 154 G C -1.436 173.460 174.900 -0.007 0.000 1.261 154 G CA -0.492 44.619 45.100 0.018 0.000 0.871 154 G HN 0.475 nan 8.290 nan 0.000 0.491 155 V N 0.651 120.552 119.914 -0.022 0.000 2.649 155 V HA 0.605 4.725 4.120 -0.000 0.000 0.292 155 V C 0.380 176.419 176.094 -0.092 0.000 1.055 155 V CA 0.022 62.291 62.300 -0.052 0.000 1.023 155 V CB 1.349 33.141 31.823 -0.053 0.000 0.992 155 V HN 0.760 nan 8.190 nan 0.000 0.480 156 T N 3.476 117.961 114.554 -0.114 0.000 2.856 156 T HA 0.634 4.984 4.350 -0.000 0.000 0.283 156 T C -0.076 174.488 174.700 -0.228 0.000 1.008 156 T CA -0.275 61.733 62.100 -0.153 0.000 0.997 156 T CB 1.613 70.423 68.868 -0.096 0.000 0.992 156 T HN 0.910 nan 8.240 nan 0.000 0.454 157 A N 2.319 124.940 122.820 -0.332 0.000 2.302 157 A HA 0.596 4.916 4.320 -0.000 0.000 0.295 157 A C 0.386 177.899 177.584 -0.118 0.000 1.235 157 A CA -0.410 51.386 52.037 -0.401 0.000 0.876 157 A CB 0.260 18.817 19.000 -0.738 0.000 1.133 157 A HN 0.627 nan 8.150 nan 0.000 0.533 158 S N 2.232 117.881 115.700 -0.085 0.000 2.498 158 S HA 0.536 5.006 4.470 -0.000 0.000 0.324 158 S C -0.105 174.508 174.600 0.021 0.000 1.071 158 S CA -0.297 57.897 58.200 -0.010 0.000 1.113 158 S CB 0.380 63.566 63.200 -0.024 0.000 0.976 158 S HN 1.065 nan 8.310 nan 0.000 0.462 159 S N 3.400 119.118 115.700 0.029 0.000 2.501 159 S HA 0.389 4.859 4.470 -0.000 0.000 0.301 159 S C 0.382 174.969 174.600 -0.020 0.000 1.096 159 S CA -0.603 57.597 58.200 0.001 0.000 1.063 159 S CB 1.353 64.497 63.200 -0.094 0.000 1.042 159 S HN 0.682 nan 8.310 nan 0.000 0.494 160 D N 1.982 122.377 120.400 -0.009 0.000 2.348 160 D HA 0.098 4.738 4.640 -0.000 0.000 0.216 160 D C 0.819 177.105 176.300 -0.023 0.000 0.970 160 D CA 0.960 54.958 54.000 -0.003 0.000 0.889 160 D CB 0.142 40.957 40.800 0.025 0.000 0.912 160 D HN 0.742 nan 8.370 nan 0.000 0.524 161 T N -3.813 110.693 114.554 -0.080 0.000 2.924 161 T HA 0.303 4.653 4.350 -0.000 0.000 0.291 161 T C 0.528 175.171 174.700 -0.095 0.000 1.045 161 T CA -0.889 61.176 62.100 -0.058 0.000 1.015 161 T CB 1.298 70.118 68.868 -0.080 0.000 1.103 161 T HN -0.113 nan 8.240 nan 0.000 0.496 162 F N -0.280 119.546 119.950 -0.205 0.000 2.473 162 F HA 0.224 4.751 4.527 0.000 0.000 0.294 162 F C 0.997 176.480 175.800 -0.527 0.000 1.103 162 F CA 0.572 58.337 58.000 -0.390 0.000 1.442 162 F CB -0.025 38.688 39.000 -0.477 0.000 1.097 162 F HN 0.656 nan 8.300 nan 0.000 0.547 163 Y N 0.755 121.011 120.300 -0.073 0.000 2.344 163 Y HA 0.164 4.714 4.550 -0.000 0.000 0.261 163 Y C -0.455 175.270 175.900 -0.292 0.000 1.080 163 Y CA 0.467 58.478 58.100 -0.147 0.000 1.151 163 Y CB -2.001 36.460 38.460 0.001 0.000 1.059 163 Y HN -0.207 nan 8.280 nan 0.000 0.490 164 P HA -0.079 nan 4.420 nan 0.000 0.216 164 P C 1.542 178.559 177.300 -0.472 0.000 1.153 164 P CA 2.197 65.150 63.100 -0.244 0.000 0.844 164 P CB -0.202 31.410 31.700 -0.147 0.000 0.787 165 G N -0.035 108.366 108.800 -0.665 0.000 2.471 165 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.219 165 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.219 165 G C 1.382 175.860 174.900 -0.705 0.000 1.125 165 G CA 0.302 44.741 45.100 -1.101 0.000 0.775 165 G HN 0.373 nan 8.290 nan 0.000 0.548 166 Q N -0.514 118.846 119.800 -0.733 0.000 2.204 166 Q HA 0.202 4.542 4.340 -0.000 0.000 0.209 166 Q C 0.091 175.746 176.000 -0.575 0.000 0.861 166 Q CA -0.294 54.827 55.803 -1.136 0.000 0.971 166 Q CB 0.380 28.353 28.738 -1.275 0.000 1.095 166 Q HN 0.549 nan 8.270 nan 0.000 0.486 167 E N 1.485 121.479 120.200 -0.343 0.000 2.294 167 E HA -0.249 4.101 4.350 -0.000 0.000 0.228 167 E C -0.794 175.658 176.600 -0.246 0.000 1.253 167 E CA 0.181 56.436 56.400 -0.242 0.000 0.716 167 E CB -0.356 29.355 29.700 0.018 0.000 1.184 167 E HN 0.343 nan 8.360 nan 0.000 0.374 168 R N -0.131 120.205 120.500 -0.273 0.000 2.298 168 R HA 0.147 4.487 4.340 -0.000 0.000 0.310 168 R C 0.380 176.598 176.300 -0.137 0.000 1.068 168 R CA 0.007 56.044 56.100 -0.105 0.000 0.957 168 R CB 0.436 30.708 30.300 -0.047 0.000 1.003 168 R HN 0.206 nan 8.270 nan 0.000 0.454 169 Y N -0.412 119.923 120.300 0.058 0.000 2.462 169 Y HA 0.017 4.567 4.550 -0.000 0.000 0.253 169 Y C 0.832 176.762 175.900 0.050 0.000 1.095 169 Y CA -0.064 58.065 58.100 0.049 0.000 1.283 169 Y CB 0.530 39.009 38.460 0.031 0.000 1.138 169 Y HN 0.501 nan 8.280 nan 0.000 0.522 170 D N 1.626 122.151 120.400 0.208 0.000 2.801 170 D HA 0.065 4.705 4.640 -0.000 0.000 0.232 170 D C -0.017 176.349 176.300 0.110 0.000 1.128 170 D CA 0.246 54.333 54.000 0.146 0.000 1.003 170 D CB -0.302 40.581 40.800 0.138 0.000 1.110 170 D HN 0.247 nan 8.370 nan 0.000 0.477 171 T N -2.450 112.141 114.554 0.062 0.000 2.888 171 T HA 0.159 4.509 4.350 -0.000 0.000 0.288 171 T C 1.054 175.754 174.700 0.001 0.000 1.063 171 T CA -0.860 61.225 62.100 -0.025 0.000 1.010 171 T CB 0.673 69.506 68.868 -0.059 0.000 1.214 171 T HN 0.084 nan 8.240 nan 0.000 0.533 172 Y N 1.711 121.939 120.300 -0.120 0.000 2.102 172 Y HA -0.198 4.352 4.550 0.000 0.000 0.280 172 Y C 2.611 178.489 175.900 -0.037 0.000 1.178 172 Y CA 2.826 60.880 58.100 -0.076 0.000 1.146 172 Y CB -0.499 37.905 38.460 -0.094 0.000 0.968 172 Y HN 0.756 nan 8.280 nan 0.000 0.504 173 S N -1.430 114.189 115.700 -0.136 0.000 2.470 173 S HA 0.222 4.692 4.470 -0.000 0.000 0.222 173 S C 1.836 176.387 174.600 -0.082 0.000 1.024 173 S CA 0.491 58.581 58.200 -0.183 0.000 0.931 173 S CB -0.356 62.844 63.200 0.000 0.000 0.791 173 S HN 1.057 nan 8.310 nan 0.000 0.513 174 G N 2.219 111.014 108.800 -0.008 0.000 2.168 174 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.257 174 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.257 174 G C -0.011 174.987 174.900 0.164 0.000 0.997 174 G CA 0.456 45.603 45.100 0.079 0.000 0.708 174 G HN 0.981 nan 8.290 nan 0.000 0.520 175 R N -1.541 119.018 120.500 0.100 0.000 2.803 175 R HA 0.826 5.166 4.340 -0.000 0.000 0.276 175 R C -0.976 175.340 176.300 0.028 0.000 0.978 175 R CA -1.118 55.061 56.100 0.131 0.000 0.939 175 R CB 2.279 32.636 30.300 0.095 0.000 1.179 175 R HN 0.183 nan 8.270 nan 0.000 0.472 176 V N 2.486 122.420 119.914 0.033 0.000 2.487 176 V HA 0.198 4.318 4.120 -0.000 0.000 0.298 176 V C 0.129 176.279 176.094 0.094 0.000 1.028 176 V CA -1.056 61.215 62.300 -0.047 0.000 0.860 176 V CB 1.811 33.471 31.823 -0.270 0.000 0.991 176 V HN 0.676 nan 8.190 nan 0.000 0.427 177 V N 6.429 126.420 119.914 0.129 0.000 2.843 177 V HA -0.057 4.063 4.120 -0.000 0.000 0.305 177 V C 1.964 178.170 176.094 0.186 0.000 1.120 177 V CA 1.057 63.458 62.300 0.169 0.000 1.254 177 V CB 0.665 32.619 31.823 0.218 0.000 0.901 177 V HN 1.007 nan 8.190 nan 0.000 0.503 178 R N 3.767 124.348 120.500 0.135 0.000 2.113 178 R HA -0.268 4.072 4.340 -0.000 0.000 0.244 178 R C 1.962 178.308 176.300 0.076 0.000 1.142 178 R CA 2.752 58.911 56.100 0.098 0.000 0.953 178 R CB -0.640 29.703 30.300 0.071 0.000 0.860 178 R HN 1.005 nan 8.270 nan 0.000 0.438 179 H N -0.896 118.155 119.070 -0.032 0.000 2.431 179 H HA -0.175 4.381 4.556 0.000 0.000 0.297 179 H C 1.169 176.304 175.328 -0.323 0.000 1.115 179 H CA 2.499 58.426 56.048 -0.202 0.000 1.277 179 H CB -0.194 29.388 29.762 -0.299 0.000 1.372 179 H HN 0.301 nan 8.280 nan 0.000 0.516 180 F N -0.237 119.737 119.950 0.040 0.000 2.721 180 F HA 0.217 4.744 4.527 0.000 0.000 0.301 180 F C 0.913 176.699 175.800 -0.023 0.000 1.096 180 F CA -0.257 57.741 58.000 -0.003 0.000 1.308 180 F CB 0.347 39.385 39.000 0.064 0.000 1.086 180 F HN -0.185 nan 8.300 nan 0.000 0.587 181 K N 0.934 121.411 120.400 0.128 0.000 2.430 181 K HA 0.168 4.488 4.320 -0.000 0.000 0.280 181 K C 1.127 177.755 176.600 0.047 0.000 1.063 181 K CA 0.921 57.285 56.287 0.130 0.000 1.071 181 K CB 0.047 32.616 32.500 0.115 0.000 0.899 181 K HN 0.404 nan 8.250 nan 0.000 0.473 182 G N 2.076 110.924 108.800 0.081 0.000 2.162 182 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.260 182 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.260 182 G C 0.931 175.769 174.900 -0.104 0.000 0.976 182 G CA 0.830 45.930 45.100 0.000 0.000 0.655 182 G HN 0.697 nan 8.290 nan 0.000 0.533 183 S N -0.632 115.011 115.700 -0.096 0.000 2.382 183 S HA -0.027 4.443 4.470 -0.000 0.000 0.228 183 S C 2.262 176.619 174.600 -0.406 0.000 1.027 183 S CA 1.730 59.734 58.200 -0.327 0.000 0.991 183 S CB -0.281 62.899 63.200 -0.033 0.000 0.823 183 S HN 0.697 nan 8.310 nan 0.000 0.469 184 M N 1.413 121.030 119.600 0.030 0.000 2.117 184 M HA -0.091 4.389 4.480 -0.000 0.000 0.262 184 M C 2.386 178.710 176.300 0.039 0.000 1.065 184 M CA 2.040 57.457 55.300 0.194 0.000 1.114 184 M CB -0.262 32.523 32.600 0.309 0.000 1.361 184 M HN 0.539 nan 8.290 nan 0.000 0.408 185 E N -0.011 120.175 120.200 -0.022 0.000 2.110 185 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 185 E C 1.809 178.353 176.600 -0.094 0.000 0.988 185 E CA 1.278 57.655 56.400 -0.038 0.000 0.804 185 E CB 0.008 29.685 29.700 -0.038 0.000 0.745 185 E HN 0.532 nan 8.360 nan 0.000 0.458 186 E N -0.175 119.881 120.200 -0.239 0.000 2.051 186 E HA -0.187 4.163 4.350 -0.000 0.000 0.192 186 E C 1.850 178.349 176.600 -0.168 0.000 0.991 186 E CA 1.242 57.456 56.400 -0.310 0.000 0.799 186 E CB -0.298 29.064 29.700 -0.563 0.000 0.748 186 E HN 0.515 nan 8.360 nan 0.000 0.449 187 W N 1.390 122.682 121.300 -0.014 0.000 2.363 187 W HA -0.153 4.507 4.660 -0.000 0.000 0.296 187 W C 2.552 179.031 176.519 -0.067 0.000 1.212 187 W CA 0.139 57.451 57.345 -0.054 0.000 1.260 187 W CB -0.193 29.196 29.460 -0.118 0.000 1.131 187 W HN 0.160 nan 8.180 nan 0.000 0.530 188 Q N 0.421 120.305 119.800 0.141 0.000 2.020 188 Q HA -0.203 4.137 4.340 -0.000 0.000 0.202 188 Q C 2.544 178.579 176.000 0.058 0.000 0.982 188 Q CA 1.816 57.660 55.803 0.068 0.000 0.838 188 Q CB -0.619 28.143 28.738 0.040 0.000 0.899 188 Q HN 0.316 nan 8.270 nan 0.000 0.423 189 A N 0.648 123.490 122.820 0.038 0.000 1.940 189 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 189 A C 1.859 179.472 177.584 0.047 0.000 1.176 189 A CA 1.452 53.505 52.037 0.027 0.000 0.631 189 A CB -0.438 18.562 19.000 -0.001 0.000 0.814 189 A HN 0.338 nan 8.150 nan 0.000 0.446 190 M N -1.112 118.537 119.600 0.082 0.000 2.628 190 M HA 0.191 4.671 4.480 -0.000 0.000 0.232 190 M C 1.274 177.624 176.300 0.082 0.000 1.128 190 M CA 0.706 56.064 55.300 0.097 0.000 1.040 190 M CB 0.146 32.846 32.600 0.166 0.000 1.608 190 M HN 0.607 nan 8.290 nan 0.000 0.507 191 G N 0.645 109.489 108.800 0.072 0.000 2.148 191 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.254 191 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.254 191 G C 0.110 175.030 174.900 0.032 0.000 0.981 191 G CA -0.155 44.979 45.100 0.056 0.000 0.670 191 G HN 0.328 nan 8.290 nan 0.000 0.528 192 V N 1.395 121.327 119.914 0.030 0.000 2.694 192 V HA 0.122 4.242 4.120 -0.000 0.000 0.306 192 V C 1.908 177.949 176.094 -0.088 0.000 1.054 192 V CA 1.308 63.580 62.300 -0.047 0.000 1.161 192 V CB 1.140 32.911 31.823 -0.087 0.000 0.916 192 V HN 0.415 nan 8.190 nan 0.000 0.490 193 M N 3.098 122.628 119.600 -0.116 0.000 2.287 193 M HA 0.098 4.578 4.480 -0.000 0.000 0.266 193 M C 0.596 176.787 176.300 -0.181 0.000 1.079 193 M CA 1.062 56.277 55.300 -0.142 0.000 1.146 193 M CB 0.005 32.539 32.600 -0.110 0.000 1.374 193 M HN 0.964 nan 8.290 nan 0.000 0.435 194 N N -1.811 116.761 118.700 -0.214 0.000 3.127 194 N HA 0.142 4.882 4.740 -0.000 0.000 0.239 194 N C -2.014 173.338 175.510 -0.264 0.000 1.407 194 N CA -0.661 52.269 53.050 -0.201 0.000 0.891 194 N CB 1.071 39.496 38.487 -0.103 0.000 1.447 194 N HN -0.112 nan 8.380 nan 0.000 0.507 195 Y N 0.019 120.265 120.300 -0.091 0.000 2.360 195 Y HA 0.488 5.038 4.550 0.000 0.000 0.337 195 Y C 0.458 176.300 175.900 -0.096 0.000 1.039 195 Y CA -0.028 58.004 58.100 -0.112 0.000 1.109 195 Y CB 1.444 39.821 38.460 -0.139 0.000 1.201 195 Y HN 0.807 nan 8.280 nan 0.000 0.458 196 E N -0.035 120.226 120.200 0.103 0.000 2.408 196 E HA 0.504 4.854 4.350 -0.000 0.000 0.266 196 E C -1.074 175.547 176.600 0.035 0.000 1.025 196 E CA -0.719 55.712 56.400 0.051 0.000 0.881 196 E CB 1.128 30.845 29.700 0.028 0.000 1.660 196 E HN 0.450 nan 8.360 nan 0.000 0.458 197 M N -0.551 119.064 119.600 0.025 0.000 2.289 197 M HA 0.326 4.806 4.480 -0.000 0.000 0.335 197 M C -0.089 176.216 176.300 0.008 0.000 0.961 197 M CA 0.248 55.558 55.300 0.017 0.000 1.018 197 M CB 0.687 33.303 32.600 0.027 0.000 1.678 197 M HN 0.533 nan 8.290 nan 0.000 0.589 198 E N -0.845 119.357 120.200 0.003 0.000 2.535 198 E HA 0.067 4.417 4.350 -0.000 0.000 0.216 198 E C 1.809 178.397 176.600 -0.019 0.000 0.845 198 E CA 0.612 57.008 56.400 -0.007 0.000 1.306 198 E CB 0.339 30.037 29.700 -0.003 0.000 1.291 198 E HN 0.296 nan 8.360 nan 0.000 0.635 199 S N 0.964 116.654 115.700 -0.016 0.000 2.382 199 S HA -0.135 4.335 4.470 -0.000 0.000 0.228 199 S C 2.216 176.800 174.600 -0.027 0.000 1.027 199 S CA 1.040 59.226 58.200 -0.023 0.000 0.991 199 S CB -0.322 62.866 63.200 -0.020 0.000 0.823 199 S HN 0.233 nan 8.310 nan 0.000 0.469 200 A N 1.899 124.707 122.820 -0.019 0.000 1.865 200 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 200 A C 2.485 180.061 177.584 -0.014 0.000 1.191 200 A CA 2.282 54.315 52.037 -0.007 0.000 0.623 200 A CB -1.789 17.215 19.000 0.007 0.000 0.826 200 A HN 0.577 nan 8.150 nan 0.000 0.444 201 T N 0.030 114.569 114.554 -0.026 0.000 2.674 201 T HA -0.142 4.207 4.350 -0.000 0.000 0.265 201 T C 1.877 176.477 174.700 -0.167 0.000 1.039 201 T CA 1.552 63.614 62.100 -0.064 0.000 1.150 201 T CB -0.478 68.365 68.868 -0.041 0.000 0.864 201 T HN 0.343 nan 8.240 nan 0.000 0.427 202 L N 1.161 122.300 121.223 -0.141 0.000 1.970 202 L HA -0.059 4.281 4.340 -0.000 0.000 0.212 202 L C 2.249 179.013 176.870 -0.177 0.000 1.071 202 L CA 1.756 56.483 54.840 -0.188 0.000 0.751 202 L CB -0.808 41.180 42.059 -0.118 0.000 0.889 202 L HN 0.253 nan 8.230 nan 0.000 0.432 203 L N -1.288 119.882 121.223 -0.089 0.000 2.017 203 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 203 L C 2.407 179.259 176.870 -0.030 0.000 1.073 203 L CA 1.889 56.706 54.840 -0.039 0.000 0.745 203 L CB -1.379 40.681 42.059 0.002 0.000 0.894 203 L HN 0.330 nan 8.230 nan 0.000 0.432 204 T N 0.760 115.295 114.554 -0.031 0.000 2.684 204 T HA -0.240 4.110 4.350 -0.000 0.000 0.267 204 T C 1.855 176.447 174.700 -0.180 0.000 1.036 204 T CA 2.063 64.160 62.100 -0.006 0.000 1.148 204 T CB -0.300 68.591 68.868 0.039 0.000 0.863 204 T HN 0.464 nan 8.240 nan 0.000 0.436 205 M N 0.103 119.457 119.600 -0.411 0.000 2.296 205 M HA -0.007 4.473 4.480 -0.000 0.000 0.265 205 M C 2.203 178.244 176.300 -0.432 0.000 1.064 205 M CA 1.456 56.292 55.300 -0.773 0.000 1.109 205 M CB -0.988 30.610 32.600 -1.670 0.000 1.396 205 M HN 0.183 nan 8.290 nan 0.000 0.430 206 C N 1.238 120.366 119.300 -0.286 0.000 2.500 206 C HA 0.201 4.661 4.460 -0.000 0.000 0.279 206 C C 3.270 178.242 174.990 -0.031 0.000 1.288 206 C CA 0.935 59.867 59.018 -0.143 0.000 1.710 206 C CB -1.021 26.660 27.740 -0.099 0.000 2.052 206 C HN 0.764 nan 8.230 nan 0.000 0.488 207 A N 0.968 123.800 122.820 0.021 0.000 2.019 207 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 207 A C 2.158 179.833 177.584 0.152 0.000 1.164 207 A CA 2.156 54.284 52.037 0.152 0.000 0.644 207 A CB -0.588 18.597 19.000 0.308 0.000 0.805 207 A HN 0.705 nan 8.150 nan 0.000 0.449 208 S N -1.924 113.740 115.700 -0.059 0.000 2.556 208 S HA 0.158 4.628 4.470 -0.000 0.000 0.216 208 S C 0.953 175.510 174.600 -0.073 0.000 0.970 208 S CA 0.273 58.349 58.200 -0.207 0.000 0.912 208 S CB 0.063 62.934 63.200 -0.549 0.000 0.790 208 S HN 0.624 nan 8.310 nan 0.000 0.504 209 Q N 0.411 120.194 119.800 -0.028 0.000 2.086 209 Q HA 0.341 4.681 4.340 -0.000 0.000 0.220 209 Q C 0.560 176.580 176.000 0.034 0.000 0.792 209 Q CA -0.014 55.792 55.803 0.006 0.000 1.062 209 Q CB 1.008 29.744 28.738 -0.003 0.000 1.198 209 Q HN 0.623 nan 8.270 nan 0.000 0.466 210 G N 1.715 110.544 108.800 0.049 0.000 2.305 210 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.287 210 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.287 210 G C -0.205 174.740 174.900 0.075 0.000 1.036 210 G CA 0.325 45.463 45.100 0.063 0.000 0.887 210 G HN 0.276 nan 8.290 nan 0.000 0.505 211 L N -0.325 120.948 121.223 0.083 0.000 2.322 211 L HA 0.542 4.882 4.340 -0.000 0.000 0.281 211 L C 0.980 177.934 176.870 0.140 0.000 1.014 211 L CA -1.109 53.814 54.840 0.138 0.000 0.815 211 L CB 1.447 43.624 42.059 0.196 0.000 1.247 211 L HN 0.095 nan 8.230 nan 0.000 0.421 212 R N 2.484 123.070 120.500 0.143 0.000 2.347 212 R HA 0.608 4.948 4.340 -0.000 0.000 0.304 212 R C -0.400 176.000 176.300 0.167 0.000 1.072 212 R CA -0.261 55.911 56.100 0.121 0.000 0.980 212 R CB 0.863 31.210 30.300 0.079 0.000 0.986 212 R HN 0.674 nan 8.270 nan 0.000 0.448 213 A N 1.858 124.751 122.820 0.123 0.000 2.386 213 A HA 0.781 5.101 4.320 -0.000 0.000 0.311 213 A C -0.453 177.171 177.584 0.067 0.000 1.068 213 A CA -0.625 51.483 52.037 0.117 0.000 0.743 213 A CB 2.119 21.160 19.000 0.069 0.000 1.258 213 A HN 0.750 nan 8.150 nan 0.000 0.429 214 G N -0.136 108.700 108.800 0.059 0.000 2.574 214 G HA2 0.668 4.628 3.960 -0.000 0.000 0.299 214 G HA3 0.668 4.628 3.960 -0.000 0.000 0.299 214 G C -1.125 173.789 174.900 0.023 0.000 1.298 214 G CA -0.558 44.558 45.100 0.026 0.000 0.952 214 G HN 1.129 nan 8.290 nan 0.000 0.477 215 M N 1.873 121.477 119.600 0.006 0.000 2.224 215 M HA 0.705 5.185 4.480 -0.000 0.000 0.281 215 M C -1.900 174.396 176.300 -0.006 0.000 1.025 215 M CA -0.792 54.510 55.300 0.003 0.000 0.954 215 M CB 1.924 34.523 32.600 -0.001 0.000 1.639 215 M HN 0.696 nan 8.290 nan 0.000 0.461 216 V N 4.118 124.029 119.914 -0.005 0.000 2.925 216 V HA 1.050 5.170 4.120 -0.000 0.000 0.311 216 V C -1.599 174.490 176.094 -0.008 0.000 1.104 216 V CA 0.170 62.463 62.300 -0.012 0.000 0.954 216 V CB 2.022 33.832 31.823 -0.021 0.000 1.022 216 V HN 1.231 nan 8.190 nan 0.000 0.427 217 A N 3.582 126.396 122.820 -0.009 0.000 2.572 217 A HA 0.923 5.243 4.320 -0.000 0.000 0.295 217 A C -0.261 177.322 177.584 -0.003 0.000 1.072 217 A CA -0.163 51.872 52.037 -0.002 0.000 0.691 217 A CB 1.860 20.861 19.000 0.002 0.000 1.291 217 A HN 1.583 nan 8.150 nan 0.000 0.404 218 G N -0.093 108.711 108.800 0.007 0.000 2.348 218 G HA2 0.529 4.489 3.960 -0.000 0.000 0.312 218 G HA3 0.529 4.489 3.960 -0.000 0.000 0.312 218 G C -0.549 174.364 174.900 0.021 0.000 1.126 218 G CA -0.349 44.761 45.100 0.015 0.000 0.865 218 G HN 0.907 nan 8.290 nan 0.000 0.474 219 V N 3.376 123.304 119.914 0.023 0.000 2.455 219 V HA 0.152 4.272 4.120 -0.000 0.000 0.273 219 V C 1.227 177.337 176.094 0.027 0.000 1.045 219 V CA 0.020 62.332 62.300 0.019 0.000 0.976 219 V CB 0.827 32.657 31.823 0.012 0.000 0.993 219 V HN 0.777 nan 8.190 nan 0.000 0.475 220 I N 3.211 123.797 120.570 0.028 0.000 4.154 220 I HA 0.582 4.752 4.170 -0.000 0.000 0.334 220 I C 0.055 176.191 176.117 0.031 0.000 1.371 220 I CA 0.139 61.458 61.300 0.031 0.000 1.110 220 I CB 1.202 39.223 38.000 0.034 0.000 1.085 220 I HN 0.411 nan 8.210 nan 0.000 0.398 221 V N 1.425 121.354 119.914 0.026 0.000 2.950 221 V HA 0.407 4.527 4.120 -0.000 0.000 0.295 221 V C -1.787 174.312 176.094 0.009 0.000 1.297 221 V CA -0.538 61.776 62.300 0.023 0.000 0.962 221 V CB 2.214 34.057 31.823 0.034 0.000 1.081 221 V HN 0.353 nan 8.190 nan 0.000 0.432 222 N N 5.343 124.046 118.700 0.005 0.000 2.425 222 N HA 0.365 5.105 4.740 -0.000 0.000 0.268 222 N C 0.652 176.166 175.510 0.006 0.000 0.991 222 N CA -0.572 52.473 53.050 -0.008 0.000 0.931 222 N CB 1.595 40.070 38.487 -0.019 0.000 1.130 222 N HN 0.618 nan 8.380 nan 0.000 0.493 223 R N 1.050 121.558 120.500 0.013 0.000 2.280 223 R HA -0.034 4.306 4.340 -0.000 0.000 0.207 223 R C 1.374 177.696 176.300 0.036 0.000 1.043 223 R CA 0.797 56.918 56.100 0.035 0.000 1.006 223 R CB -0.627 29.716 30.300 0.072 0.000 0.885 223 R HN 0.671 nan 8.270 nan 0.000 0.467 224 T N -2.519 112.048 114.554 0.020 0.000 3.160 224 T HA 0.004 4.354 4.350 -0.000 0.000 0.257 224 T C 1.427 176.140 174.700 0.021 0.000 1.147 224 T CA 0.626 62.738 62.100 0.021 0.000 1.064 224 T CB 0.188 69.061 68.868 0.009 0.000 0.949 224 T HN 0.292 nan 8.240 nan 0.000 0.526 225 Q N -0.207 119.605 119.800 0.021 0.000 2.620 225 Q HA 0.309 4.649 4.340 -0.000 0.000 0.232 225 Q C 0.377 176.394 176.000 0.028 0.000 0.836 225 Q CA 0.056 55.872 55.803 0.021 0.000 0.938 225 Q CB 0.670 29.418 28.738 0.017 0.000 1.242 225 Q HN 0.475 nan 8.270 nan 0.000 0.624 226 Q N -0.298 119.521 119.800 0.031 0.000 2.484 226 Q HA 0.293 4.633 4.340 -0.000 0.000 0.285 226 Q C -0.040 175.985 176.000 0.040 0.000 1.097 226 Q CA -0.328 55.498 55.803 0.038 0.000 0.802 226 Q CB 2.256 31.018 28.738 0.039 0.000 1.444 226 Q HN 0.048 nan 8.270 nan 0.000 0.429 227 E N 0.048 120.279 120.200 0.052 0.000 2.127 227 E HA 0.084 4.434 4.350 -0.000 0.000 0.191 227 E C 0.019 176.649 176.600 0.050 0.000 0.964 227 E CA 0.587 57.012 56.400 0.042 0.000 0.832 227 E CB 0.619 30.364 29.700 0.075 0.000 0.790 227 E HN 0.329 nan 8.360 nan 0.000 0.465 228 I N 2.353 122.976 120.570 0.089 0.000 2.404 228 I HA 0.285 4.455 4.170 -0.000 0.000 0.293 228 I C -2.319 173.850 176.117 0.086 0.000 0.992 228 I CA -3.039 58.333 61.300 0.121 0.000 1.149 228 I CB 0.873 38.960 38.000 0.146 0.000 1.315 228 I HN -0.186 nan 8.210 nan 0.000 0.446 229 P HA 0.102 nan 4.420 nan 0.000 0.269 229 P C -0.664 176.664 177.300 0.048 0.000 1.217 229 P CA -0.186 62.950 63.100 0.060 0.000 0.783 229 P CB 0.441 32.178 31.700 0.062 0.000 0.898 230 N N 0.547 119.269 118.700 0.036 0.000 2.498 230 N HA 0.220 4.960 4.740 -0.000 0.000 0.287 230 N C 0.954 176.477 175.510 0.022 0.000 1.097 230 N CA -0.381 52.686 53.050 0.028 0.000 0.973 230 N CB 1.109 39.610 38.487 0.024 0.000 1.153 230 N HN 0.349 nan 8.380 nan 0.000 0.472 231 A N 1.344 124.174 122.820 0.017 0.000 2.067 231 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 231 A C 1.902 179.491 177.584 0.008 0.000 1.158 231 A CA 1.123 53.166 52.037 0.011 0.000 0.661 231 A CB -0.460 18.543 19.000 0.006 0.000 0.801 231 A HN 0.849 nan 8.150 nan 0.000 0.452 232 E N -0.653 119.552 120.200 0.009 0.000 2.058 232 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 232 E C 1.449 178.052 176.600 0.005 0.000 0.997 232 E CA 1.812 58.216 56.400 0.007 0.000 0.801 232 E CB -0.578 29.127 29.700 0.008 0.000 0.746 232 E HN 0.356 nan 8.360 nan 0.000 0.450 233 T N -1.016 113.543 114.554 0.009 0.000 3.174 233 T HA 0.284 4.635 4.350 -0.000 0.000 0.269 233 T C 1.376 176.084 174.700 0.013 0.000 1.017 233 T CA -0.323 61.782 62.100 0.009 0.000 0.899 233 T CB -0.181 68.694 68.868 0.012 0.000 1.077 233 T HN 0.119 nan 8.240 nan 0.000 0.552 234 M N 0.243 119.850 119.600 0.012 0.000 2.159 234 M HA -0.001 4.479 4.480 -0.000 0.000 0.263 234 M C 2.116 178.422 176.300 0.010 0.000 1.063 234 M CA 1.674 56.982 55.300 0.013 0.000 1.110 234 M CB 0.003 32.609 32.600 0.010 0.000 1.374 234 M HN 0.173 nan 8.290 nan 0.000 0.411 235 K N -0.742 119.659 120.400 0.002 0.000 2.186 235 K HA -0.081 4.239 4.320 -0.000 0.000 0.202 235 K C 1.956 178.553 176.600 -0.004 0.000 1.052 235 K CA 0.620 56.905 56.287 -0.004 0.000 0.965 235 K CB -0.003 32.490 32.500 -0.011 0.000 0.746 235 K HN 0.360 nan 8.250 nan 0.000 0.457 236 Q N 0.204 120.002 119.800 -0.004 0.000 2.224 236 Q HA -0.092 4.247 4.340 -0.000 0.000 0.203 236 Q C 1.255 177.259 176.000 0.007 0.000 0.970 236 Q CA 1.262 57.057 55.803 -0.013 0.000 0.865 236 Q CB 0.276 29.003 28.738 -0.018 0.000 0.922 236 Q HN 0.245 nan 8.270 nan 0.000 0.445 237 T N 0.082 114.658 114.554 0.037 0.000 2.937 237 T HA -0.091 4.259 4.350 -0.000 0.000 0.260 237 T C 1.456 176.206 174.700 0.083 0.000 1.051 237 T CA 0.820 62.969 62.100 0.082 0.000 1.141 237 T CB -0.010 68.896 68.868 0.064 0.000 0.879 237 T HN 0.365 nan 8.240 nan 0.000 0.459 238 E N 1.167 121.392 120.200 0.043 0.000 2.049 238 E HA -0.157 4.193 4.350 -0.000 0.000 0.198 238 E C 2.237 178.858 176.600 0.036 0.000 1.007 238 E CA 1.294 57.711 56.400 0.029 0.000 0.809 238 E CB -0.113 29.591 29.700 0.007 0.000 0.749 238 E HN 0.267 nan 8.360 nan 0.000 0.450 239 S N -0.528 115.188 115.700 0.027 0.000 2.419 239 S HA -0.170 4.300 4.470 -0.000 0.000 0.235 239 S C 1.588 176.229 174.600 0.068 0.000 1.019 239 S CA 0.837 59.048 58.200 0.018 0.000 0.982 239 S CB -0.337 62.853 63.200 -0.017 0.000 0.789 239 S HN 0.365 nan 8.310 nan 0.000 0.490 240 H N 1.480 120.542 119.070 -0.014 0.000 2.307 240 H HA 0.182 4.738 4.556 -0.000 0.000 0.303 240 H C 2.288 177.608 175.328 -0.013 0.000 1.073 240 H CA 1.517 57.558 56.048 -0.012 0.000 1.338 240 H CB -0.743 29.014 29.762 -0.008 0.000 1.389 240 H HN 0.348 nan 8.280 nan 0.000 0.503 241 A N 0.041 122.920 122.820 0.097 0.000 1.969 241 A HA -0.060 4.260 4.320 -0.000 0.000 0.218 241 A C 2.836 180.429 177.584 0.015 0.000 1.169 241 A CA 1.336 53.377 52.037 0.008 0.000 0.635 241 A CB -0.803 18.197 19.000 -0.001 0.000 0.810 241 A HN 0.268 nan 8.150 nan 0.000 0.445 242 V N 0.061 119.991 119.914 0.027 0.000 2.255 242 V HA -0.308 3.812 4.120 -0.000 0.000 0.247 242 V C 2.510 178.612 176.094 0.012 0.000 1.051 242 V CA 2.511 64.817 62.300 0.010 0.000 1.018 242 V CB -0.651 31.172 31.823 -0.001 0.000 0.641 242 V HN 0.617 nan 8.190 nan 0.000 0.445 243 K N -0.362 120.057 120.400 0.032 0.000 2.074 243 K HA -0.214 4.106 4.320 -0.000 0.000 0.209 243 K C 1.870 178.481 176.600 0.019 0.000 1.048 243 K CA 1.937 58.244 56.287 0.033 0.000 0.926 243 K CB -0.361 32.180 32.500 0.068 0.000 0.713 243 K HN 0.426 nan 8.250 nan 0.000 0.444 244 I N -0.581 119.997 120.570 0.013 0.000 2.202 244 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 244 I C 2.150 178.257 176.117 -0.016 0.000 1.091 244 I CA 0.809 62.101 61.300 -0.014 0.000 1.368 244 I CB -0.227 37.746 38.000 -0.045 0.000 1.058 244 I HN 0.014 nan 8.210 nan 0.000 0.410 245 V N 0.166 120.073 119.914 -0.012 0.000 2.427 245 V HA -0.204 3.916 4.120 -0.000 0.000 0.248 245 V C 2.354 178.442 176.094 -0.010 0.000 1.051 245 V CA 1.629 63.922 62.300 -0.011 0.000 1.048 245 V CB 0.117 31.937 31.823 -0.005 0.000 0.666 245 V HN 0.223 nan 8.190 nan 0.000 0.456 246 V N -0.030 119.879 119.914 -0.007 0.000 2.358 246 V HA -0.199 3.921 4.120 -0.000 0.000 0.246 246 V C 2.495 178.583 176.094 -0.009 0.000 1.047 246 V CA 2.212 64.507 62.300 -0.008 0.000 1.035 246 V CB -0.623 31.195 31.823 -0.007 0.000 0.658 246 V HN 0.664 nan 8.190 nan 0.000 0.452 247 E N 1.010 121.205 120.200 -0.009 0.000 2.077 247 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 247 E C 2.115 178.704 176.600 -0.017 0.000 0.989 247 E CA 1.719 58.112 56.400 -0.011 0.000 0.800 247 E CB -0.509 29.185 29.700 -0.010 0.000 0.746 247 E HN 0.492 nan 8.360 nan 0.000 0.452 248 A N 0.797 123.604 122.820 -0.021 0.000 1.933 248 A HA -0.061 4.259 4.320 -0.000 0.000 0.218 248 A C 2.448 180.017 177.584 -0.024 0.000 1.175 248 A CA 2.118 54.138 52.037 -0.028 0.000 0.628 248 A CB -1.038 17.943 19.000 -0.031 0.000 0.814 248 A HN 0.399 nan 8.150 nan 0.000 0.444 249 A N -0.379 122.429 122.820 -0.019 0.000 1.877 249 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 249 A C 2.210 179.783 177.584 -0.019 0.000 1.186 249 A CA 1.695 53.721 52.037 -0.019 0.000 0.620 249 A CB -0.513 18.478 19.000 -0.016 0.000 0.822 249 A HN 0.524 nan 8.150 nan 0.000 0.443 250 R N -0.832 119.659 120.500 -0.015 0.000 2.113 250 R HA -0.170 4.170 4.340 -0.000 0.000 0.244 250 R C 2.415 178.707 176.300 -0.015 0.000 1.142 250 R CA 2.071 58.164 56.100 -0.013 0.000 0.953 250 R CB -0.256 30.038 30.300 -0.010 0.000 0.860 250 R HN 0.498 nan 8.270 nan 0.000 0.438 251 R N -0.180 120.309 120.500 -0.018 0.000 2.189 251 R HA -0.044 4.296 4.340 -0.000 0.000 0.223 251 R C 1.652 177.940 176.300 -0.020 0.000 1.092 251 R CA 0.842 56.931 56.100 -0.020 0.000 0.989 251 R CB 0.049 30.333 30.300 -0.027 0.000 0.876 251 R HN 0.228 nan 8.270 nan 0.000 0.457 252 L N 0.236 121.446 121.223 -0.021 0.000 2.607 252 L HA 0.162 4.502 4.340 -0.000 0.000 0.228 252 L C 0.407 177.265 176.870 -0.018 0.000 1.123 252 L CA -0.230 54.598 54.840 -0.020 0.000 0.890 252 L CB 0.153 42.198 42.059 -0.024 0.000 1.103 252 L HN 0.043 nan 8.230 nan 0.000 0.468 253 L N 0.000 121.212 121.223 -0.018 0.000 2.949 253 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 253 L CA 0.000 54.830 54.840 -0.017 0.000 0.813 253 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502