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 3izb_1_E DATA FIRST_RESID 1 DATA SEQUENCE MSAPEAQQQK RGGFGGRNRG RPNRRGPRNT EEKGWVPVTK LGRLVKAGKI DATA SEQUENCE TTIEEIFLHS LPVKEFQIID TLLPGLQDEV MNIKPVQKQT RAGQRTRFKA DATA SEQUENCE VVVVGDSNGH VGLGIKTAKE VAGAIRAGII IAKLSVIPIR RGYWGTNLGQ DATA SEQUENCE PHSLATKTTG KCGSVTVRLI PAPRGSGIVA SPAVKKLLQL AGVEDVYTQS DATA SEQUENCE NGKTRTLENT LKAAFVAIGN TYGFLTPNLW AEQPLPVSPL DIYSDEASAQ DATA SEQUENCE KKRF 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.284 176.300 -0.026 0.000 1.140 1 M CA 0.000 55.346 55.300 0.076 0.000 0.988 1 M CB 0.000 32.637 32.600 0.062 0.000 1.302 2 S N 1.500 117.183 115.700 -0.029 0.000 2.516 2 S HA 0.470 4.940 4.470 0.000 0.000 0.282 2 S C 0.888 175.405 174.600 -0.139 0.000 1.286 2 S CA 0.556 58.713 58.200 -0.072 0.000 1.066 2 S CB 1.308 64.500 63.200 -0.012 0.000 0.884 2 S HN 0.382 nan 8.310 nan 0.000 0.491 3 A N 8.293 130.964 122.820 -0.249 0.000 1.877 3 A HA 0.057 4.377 4.320 0.000 0.000 0.216 3 A C -0.196 177.318 177.584 -0.116 0.000 1.186 3 A CA 1.012 52.891 52.037 -0.264 0.000 0.620 3 A CB -1.675 17.079 19.000 -0.410 0.000 0.822 3 A HN 0.756 nan 8.150 nan 0.000 0.443 4 P HA -0.082 nan 4.420 nan 0.000 0.207 4 P C 0.633 177.929 177.300 -0.007 0.000 0.993 4 P CA 0.776 63.867 63.100 -0.015 0.000 0.885 4 P CB -0.012 31.690 31.700 0.004 0.000 0.600 5 E N -1.257 118.955 120.200 0.020 0.000 2.447 5 E HA 0.537 4.887 4.350 0.000 0.000 0.251 5 E C -0.621 175.998 176.600 0.032 0.000 0.910 5 E CA -0.991 55.420 56.400 0.018 0.000 0.841 5 E CB 2.182 31.900 29.700 0.031 0.000 1.403 5 E HN 0.151 nan 8.360 nan 0.000 0.400 6 A N 0.260 123.099 122.820 0.031 0.000 2.275 6 A HA 0.193 4.513 4.320 0.000 0.000 0.282 6 A C 0.467 178.074 177.584 0.038 0.000 1.275 6 A CA 0.135 52.191 52.037 0.032 0.000 0.842 6 A CB -0.210 18.805 19.000 0.025 0.000 1.280 6 A HN 0.686 nan 8.150 nan 0.000 0.508 7 Q N -0.808 119.009 119.800 0.029 0.000 3.330 7 Q HA -0.009 4.331 4.340 0.000 0.000 0.207 7 Q C 0.281 176.293 176.000 0.019 0.000 1.200 7 Q CA 0.848 56.663 55.803 0.020 0.000 1.228 7 Q CB 0.107 28.853 28.738 0.014 0.000 1.417 7 Q HN 0.717 nan 8.270 nan 0.000 0.685 8 Q N -0.765 119.036 119.800 0.002 0.000 2.934 8 Q HA 0.183 4.524 4.340 0.000 0.000 0.219 8 Q C -0.763 175.215 176.000 -0.037 0.000 1.024 8 Q CA -0.797 54.998 55.803 -0.012 0.000 0.928 8 Q CB 1.304 30.036 28.738 -0.011 0.000 1.594 8 Q HN 0.643 nan 8.270 nan 0.000 0.485 9 Q N 0.597 120.367 119.800 -0.050 0.000 2.392 9 Q HA 0.081 4.421 4.340 0.000 0.000 0.262 9 Q C -0.609 175.339 176.000 -0.087 0.000 1.003 9 Q CA 0.998 56.751 55.803 -0.083 0.000 0.888 9 Q CB 0.604 29.301 28.738 -0.069 0.000 1.260 9 Q HN 0.600 nan 8.270 nan 0.000 0.435 10 K N 0.179 120.502 120.400 -0.128 0.000 3.436 10 K HA -0.225 4.095 4.320 0.000 0.000 0.294 10 K C 1.160 177.683 176.600 -0.128 0.000 0.831 10 K CA 1.029 57.247 56.287 -0.116 0.000 1.287 10 K CB -0.782 31.677 32.500 -0.069 0.000 1.233 10 K HN 0.402 nan 8.250 nan 0.000 0.540 11 R N 0.774 121.202 120.500 -0.121 0.000 2.120 11 R HA -0.055 4.285 4.340 0.000 0.000 0.234 11 R C 2.306 178.383 176.300 -0.372 0.000 1.123 11 R CA 1.624 57.662 56.100 -0.103 0.000 0.975 11 R CB -0.261 30.036 30.300 -0.005 0.000 0.866 11 R HN 0.432 nan 8.270 nan 0.000 0.446 12 G N 0.140 108.567 108.800 -0.622 0.000 2.535 12 G HA2 -0.178 3.782 3.960 0.000 0.000 0.218 12 G HA3 -0.178 3.782 3.960 0.000 0.000 0.218 12 G C 1.255 175.529 174.900 -1.044 0.000 1.122 12 G CA 0.542 44.864 45.100 -1.297 0.000 0.769 12 G HN 0.448 nan 8.290 nan 0.000 0.549 13 G N 0.651 109.172 108.800 -0.465 0.000 2.773 13 G HA2 -0.082 3.878 3.960 0.000 0.000 0.208 13 G HA3 -0.082 3.878 3.960 0.000 0.000 0.208 13 G C 0.581 175.449 174.900 -0.054 0.000 1.154 13 G CA -0.355 44.621 45.100 -0.208 0.000 0.769 13 G HN 0.196 nan 8.290 nan 0.000 0.555 14 F N 0.216 120.157 119.950 -0.015 0.000 2.679 14 F HA 0.295 4.822 4.527 0.000 0.000 0.241 14 F C 1.337 177.129 175.800 -0.014 0.000 0.958 14 F CA 0.390 58.382 58.000 -0.012 0.000 1.139 14 F CB -0.523 38.467 39.000 -0.017 0.000 0.977 14 F HN 0.240 nan 8.300 nan 0.000 0.644 15 G N -2.647 106.289 108.800 0.226 0.000 2.706 15 G HA2 0.525 4.485 3.960 0.000 0.000 0.307 15 G HA3 0.525 4.485 3.960 0.000 0.000 0.307 15 G C 0.484 175.419 174.900 0.058 0.000 1.307 15 G CA 0.143 45.305 45.100 0.103 0.000 0.790 15 G HN 1.312 nan 8.290 nan 0.000 0.503 16 G N 0.398 109.218 108.800 0.033 0.000 2.587 16 G HA2 -0.429 3.532 3.960 0.000 0.000 0.246 16 G HA3 -0.429 3.532 3.960 0.000 0.000 0.246 16 G C 1.764 176.672 174.900 0.012 0.000 1.058 16 G CA 1.984 47.095 45.100 0.019 0.000 0.658 16 G HN 1.614 nan 8.290 nan 0.000 0.538 17 R N 0.733 121.244 120.500 0.019 0.000 2.208 17 R HA -0.291 4.049 4.340 0.000 0.000 0.262 17 R C 1.912 178.214 176.300 0.004 0.000 1.166 17 R CA 2.363 58.473 56.100 0.016 0.000 0.987 17 R CB -1.013 29.314 30.300 0.045 0.000 0.887 17 R HN 0.526 nan 8.270 nan 0.000 0.459 18 N N 1.073 119.774 118.700 0.002 0.000 2.084 18 N HA -0.195 4.545 4.740 0.000 0.000 0.190 18 N C 2.037 177.546 175.510 -0.003 0.000 1.030 18 N CA 2.037 55.081 53.050 -0.010 0.000 0.849 18 N CB -0.129 38.343 38.487 -0.026 0.000 1.012 18 N HN 0.529 nan 8.380 nan 0.000 0.423 19 R N -0.557 119.945 120.500 0.004 0.000 2.115 19 R HA 0.053 4.393 4.340 0.000 0.000 0.230 19 R C 2.154 178.457 176.300 0.005 0.000 1.111 19 R CA 1.568 57.674 56.100 0.010 0.000 0.976 19 R CB -0.899 29.410 30.300 0.015 0.000 0.870 19 R HN 0.166 nan 8.270 nan 0.000 0.445 20 G N 1.203 110.004 108.800 0.001 0.000 2.446 20 G HA2 -0.333 3.627 3.960 0.000 0.000 0.217 20 G HA3 -0.333 3.627 3.960 0.000 0.000 0.217 20 G C 1.574 176.466 174.900 -0.013 0.000 1.168 20 G CA 0.841 45.939 45.100 -0.003 0.000 0.771 20 G HN 0.291 nan 8.290 nan 0.000 0.551 21 R N 1.439 121.927 120.500 -0.020 0.000 2.070 21 R HA -0.017 4.323 4.340 0.000 0.000 0.233 21 R C 0.254 176.520 176.300 -0.056 0.000 1.137 21 R CA 1.732 57.809 56.100 -0.037 0.000 0.945 21 R CB -1.220 29.061 30.300 -0.032 0.000 0.845 21 R HN 0.404 nan 8.270 nan 0.000 0.430 22 P HA -0.085 nan 4.420 nan 0.000 0.222 22 P C 0.564 177.839 177.300 -0.041 0.000 1.153 22 P CA 1.051 64.113 63.100 -0.063 0.000 0.798 22 P CB -0.306 31.383 31.700 -0.018 0.000 0.796 23 N N 0.576 119.266 118.700 -0.017 0.000 2.166 23 N HA -0.130 4.610 4.740 0.000 0.000 0.186 23 N C 1.953 177.456 175.510 -0.012 0.000 1.019 23 N CA 0.763 53.811 53.050 -0.004 0.000 0.856 23 N CB -0.100 38.393 38.487 0.009 0.000 0.993 23 N HN 0.025 nan 8.380 nan 0.000 0.426 24 R N 0.532 121.017 120.500 -0.025 0.000 2.159 24 R HA -0.069 4.271 4.340 0.000 0.000 0.237 24 R C 2.262 178.542 176.300 -0.034 0.000 1.131 24 R CA 1.085 57.169 56.100 -0.026 0.000 0.982 24 R CB -0.033 30.246 30.300 -0.036 0.000 0.868 24 R HN 0.339 nan 8.270 nan 0.000 0.453 25 R N -0.896 119.568 120.500 -0.059 0.000 2.062 25 R HA -0.029 4.311 4.340 0.000 0.000 0.229 25 R C 2.422 178.713 176.300 -0.014 0.000 1.128 25 R CA 1.231 57.294 56.100 -0.062 0.000 0.960 25 R CB -0.456 29.771 30.300 -0.123 0.000 0.855 25 R HN 0.266 nan 8.270 nan 0.000 0.432 26 G N 1.973 110.769 108.800 -0.007 0.000 2.433 26 G HA2 -0.112 3.848 3.960 0.000 0.000 0.216 26 G HA3 -0.112 3.848 3.960 0.000 0.000 0.216 26 G C -1.529 173.387 174.900 0.028 0.000 1.186 26 G CA 0.188 45.298 45.100 0.017 0.000 0.779 26 G HN 0.259 nan 8.290 nan 0.000 0.543 27 P HA 0.361 nan 4.420 nan 0.000 0.279 27 P C 0.002 177.318 177.300 0.027 0.000 1.239 27 P CA -0.455 62.661 63.100 0.026 0.000 0.789 27 P CB 1.286 33.001 31.700 0.024 0.000 0.933 28 R N 0.018 120.536 120.500 0.030 0.000 4.129 28 R HA -0.149 4.191 4.340 0.000 0.000 0.250 28 R C 0.315 176.637 176.300 0.037 0.000 0.241 28 R CA 0.820 56.939 56.100 0.031 0.000 0.886 28 R CB -2.322 27.994 30.300 0.026 0.000 1.080 28 R HN 0.851 nan 8.270 nan 0.000 0.520 29 N N 1.619 120.341 118.700 0.036 0.000 2.288 29 N HA 0.237 4.977 4.740 0.000 0.000 0.237 29 N C -0.162 175.379 175.510 0.052 0.000 1.311 29 N CA -0.028 53.047 53.050 0.042 0.000 0.909 29 N CB 0.158 38.669 38.487 0.039 0.000 1.167 29 N HN 0.690 nan 8.380 nan 0.000 0.476 30 T N -1.728 112.862 114.554 0.059 0.000 2.788 30 T HA -0.059 4.291 4.350 0.000 0.000 0.333 30 T C 0.889 175.642 174.700 0.088 0.000 1.090 30 T CA -0.178 61.966 62.100 0.074 0.000 1.094 30 T CB 0.365 69.278 68.868 0.075 0.000 0.999 30 T HN 0.595 nan 8.240 nan 0.000 0.549 31 E N 0.333 120.592 120.200 0.098 0.000 2.204 31 E HA -0.162 4.188 4.350 0.000 0.000 0.195 31 E C 2.117 178.810 176.600 0.156 0.000 0.990 31 E CA 0.901 57.368 56.400 0.112 0.000 0.821 31 E CB -0.077 29.685 29.700 0.104 0.000 0.750 31 E HN 0.756 nan 8.360 nan 0.000 0.477 32 E N 1.024 121.326 120.200 0.170 0.000 2.097 32 E HA -0.214 4.136 4.350 0.000 0.000 0.196 32 E C 1.859 178.605 176.600 0.243 0.000 1.000 32 E CA 0.986 57.538 56.400 0.253 0.000 0.804 32 E CB 0.137 29.951 29.700 0.190 0.000 0.740 32 E HN 0.110 nan 8.360 nan 0.000 0.454 33 K N -0.520 119.962 120.400 0.137 0.000 2.152 33 K HA -0.121 4.199 4.320 0.000 0.000 0.206 33 K C 2.081 178.699 176.600 0.031 0.000 1.048 33 K CA 1.202 57.539 56.287 0.083 0.000 0.933 33 K CB -0.487 32.051 32.500 0.063 0.000 0.721 33 K HN 0.201 nan 8.250 nan 0.000 0.447 34 G N 0.153 108.983 108.800 0.050 0.000 2.430 34 G HA2 -0.218 3.742 3.960 0.000 0.000 0.216 34 G HA3 -0.218 3.742 3.960 0.000 0.000 0.216 34 G C 1.382 176.190 174.900 -0.152 0.000 1.146 34 G CA 0.278 45.391 45.100 0.021 0.000 0.793 34 G HN 0.398 nan 8.290 nan 0.000 0.537 35 W N 1.830 123.133 121.300 0.005 0.000 2.358 35 W HA -0.134 4.526 4.660 -0.000 0.000 0.303 35 W C 2.235 178.749 176.519 -0.008 0.000 1.208 35 W CA 1.884 59.220 57.345 -0.015 0.000 1.274 35 W CB -0.472 28.983 29.460 -0.008 0.000 1.138 35 W HN 0.037 nan 8.180 nan 0.000 0.515 36 V N 2.761 121.931 119.914 -1.240 0.000 2.295 36 V HA -0.244 3.876 4.120 0.000 0.000 0.246 36 V C -0.108 175.482 176.094 -0.840 0.000 1.049 36 V CA 2.516 63.967 62.300 -1.416 0.000 1.024 36 V CB -2.551 28.992 31.823 -0.466 0.000 0.648 36 V HN 0.105 nan 8.190 nan 0.000 0.447 37 P HA -0.012 nan 4.420 nan 0.000 0.217 37 P C 1.986 179.116 177.300 -0.282 0.000 1.154 37 P CA 1.133 64.069 63.100 -0.274 0.000 0.841 37 P CB -0.045 31.582 31.700 -0.121 0.000 0.788 38 V N 0.738 120.454 119.914 -0.329 0.000 2.343 38 V HA -0.205 3.915 4.120 0.000 0.000 0.247 38 V C 2.564 178.520 176.094 -0.230 0.000 1.051 38 V CA 2.661 64.818 62.300 -0.237 0.000 1.036 38 V CB -2.002 29.652 31.823 -0.282 0.000 0.654 38 V HN 0.198 nan 8.190 nan 0.000 0.451 39 T N -0.475 113.907 114.554 -0.287 0.000 2.746 39 T HA -0.248 4.102 4.350 0.000 0.000 0.267 39 T C 1.920 176.556 174.700 -0.107 0.000 1.039 39 T CA 1.677 63.687 62.100 -0.150 0.000 1.142 39 T CB -0.214 68.666 68.868 0.019 0.000 0.866 39 T HN 0.423 nan 8.240 nan 0.000 0.444 40 K N 0.218 120.532 120.400 -0.144 0.000 2.147 40 K HA -0.030 4.290 4.320 0.000 0.000 0.205 40 K C 1.902 178.461 176.600 -0.068 0.000 1.049 40 K CA 0.642 56.878 56.287 -0.086 0.000 0.936 40 K CB -0.175 32.257 32.500 -0.112 0.000 0.722 40 K HN 0.167 nan 8.250 nan 0.000 0.446 41 L N -0.052 121.119 121.223 -0.086 0.000 1.946 41 L HA 0.126 4.466 4.340 0.000 0.000 0.213 41 L C 1.810 178.652 176.870 -0.047 0.000 1.149 41 L CA 1.911 56.718 54.840 -0.054 0.000 0.910 41 L CB -1.205 40.828 42.059 -0.043 0.000 0.939 41 L HN 0.138 nan 8.230 nan 0.000 0.501 42 G N 0.962 109.728 108.800 -0.056 0.000 3.024 42 G HA2 -0.122 3.838 3.960 0.000 0.000 0.202 42 G HA3 -0.122 3.838 3.960 0.000 0.000 0.202 42 G C 0.329 175.182 174.900 -0.078 0.000 1.195 42 G CA -0.255 44.810 45.100 -0.058 0.000 0.924 42 G HN 0.362 nan 8.290 nan 0.000 0.500 43 R N -1.342 119.120 120.500 -0.063 0.000 2.570 43 R HA -0.167 4.173 4.340 0.000 0.000 0.262 43 R C 0.550 176.824 176.300 -0.042 0.000 0.926 43 R CA 0.787 56.860 56.100 -0.046 0.000 0.998 43 R CB -0.087 30.197 30.300 -0.025 0.000 0.857 43 R HN 0.300 nan 8.270 nan 0.000 0.413 44 L N 0.748 121.953 121.223 -0.030 0.000 2.544 44 L HA 0.396 4.736 4.340 0.000 0.000 0.256 44 L C 1.544 178.407 176.870 -0.013 0.000 1.097 44 L CA -0.480 54.344 54.840 -0.026 0.000 0.812 44 L CB 0.691 42.741 42.059 -0.014 0.000 1.440 44 L HN 0.459 nan 8.230 nan 0.000 0.496 45 V N -1.705 118.204 119.914 -0.008 0.000 3.251 45 V HA 0.098 4.218 4.120 0.000 0.000 0.239 45 V C 0.909 177.003 176.094 -0.001 0.000 1.332 45 V CA 0.369 62.667 62.300 -0.003 0.000 1.224 45 V CB 0.201 32.023 31.823 -0.001 0.000 1.004 45 V HN 0.873 nan 8.190 nan 0.000 0.464 46 K N -0.268 120.132 120.400 -0.001 0.000 3.575 46 K HA -0.255 4.066 4.320 0.000 0.000 0.272 46 K C 1.350 177.951 176.600 0.001 0.000 1.019 46 K CA 1.747 58.034 56.287 0.000 0.000 1.123 46 K CB -2.445 30.055 32.500 0.001 0.000 1.364 46 K HN 0.781 nan 8.250 nan 0.000 0.482 47 A N 0.439 123.260 122.820 0.001 0.000 1.970 47 A HA 0.342 4.662 4.320 0.000 0.000 0.216 47 A C 1.705 179.290 177.584 0.002 0.000 1.170 47 A CA 3.009 55.047 52.037 0.002 0.000 0.645 47 A CB -0.253 18.749 19.000 0.002 0.000 0.816 47 A HN 1.103 nan 8.150 nan 0.000 0.447 48 G N -0.514 108.288 108.800 0.003 0.000 3.226 48 G HA2 -0.230 3.730 3.960 0.000 0.000 0.270 48 G HA3 -0.230 3.730 3.960 0.000 0.000 0.270 48 G C -0.093 174.811 174.900 0.007 0.000 1.592 48 G CA 0.040 45.142 45.100 0.005 0.000 1.055 48 G HN 1.095 nan 8.290 nan 0.000 0.582 49 K N 0.000 120.404 120.400 0.006 0.000 5.910 49 K HA -0.168 4.152 4.320 0.000 0.000 0.496 49 K C 1.117 177.723 176.600 0.010 0.000 1.222 49 K CA 1.082 57.374 56.287 0.007 0.000 1.422 49 K CB -1.731 30.773 32.500 0.007 0.000 1.780 49 K HN 1.968 nan 8.250 nan 0.000 0.384 50 I N 0.256 120.832 120.570 0.009 0.000 4.891 50 I HA -0.553 3.617 4.170 0.000 0.000 0.040 50 I C 1.985 178.113 176.117 0.017 0.000 0.635 50 I CA 3.148 64.455 61.300 0.011 0.000 0.273 50 I CB -1.005 37.001 38.000 0.009 0.000 0.352 50 I HN 0.867 nan 8.210 nan 0.000 0.153 51 T N -0.557 114.010 114.554 0.021 0.000 3.388 51 T HA -0.465 3.885 4.350 0.000 0.000 0.228 51 T C 1.495 176.218 174.700 0.039 0.000 1.054 51 T CA 3.178 65.295 62.100 0.029 0.000 1.179 51 T CB -1.038 67.845 68.868 0.024 0.000 0.831 51 T HN 0.789 nan 8.240 nan 0.000 0.547 52 T N 0.250 114.823 114.554 0.033 0.000 2.803 52 T HA -0.033 4.317 4.350 0.000 0.000 0.269 52 T C 1.822 176.551 174.700 0.049 0.000 1.052 52 T CA 1.512 63.635 62.100 0.037 0.000 1.136 52 T CB -0.413 68.470 68.868 0.024 0.000 0.864 52 T HN 0.578 nan 8.240 nan 0.000 0.467 53 I N 0.556 121.148 120.570 0.038 0.000 2.208 53 I HA -0.165 4.005 4.170 0.000 0.000 0.245 53 I C 2.601 178.769 176.117 0.085 0.000 1.097 53 I CA 1.707 63.027 61.300 0.034 0.000 1.363 53 I CB -0.400 37.601 38.000 0.002 0.000 1.051 53 I HN 0.368 nan 8.210 nan 0.000 0.413 54 E N 0.779 121.041 120.200 0.104 0.000 2.072 54 E HA -0.256 4.094 4.350 0.000 0.000 0.191 54 E C 2.225 178.925 176.600 0.166 0.000 0.985 54 E CA 0.960 57.462 56.400 0.169 0.000 0.801 54 E CB 0.014 29.784 29.700 0.117 0.000 0.750 54 E HN 0.373 nan 8.360 nan 0.000 0.452 55 E N 0.824 121.089 120.200 0.108 0.000 2.077 55 E HA -0.193 4.157 4.350 0.000 0.000 0.193 55 E C 2.128 178.799 176.600 0.118 0.000 0.989 55 E CA 1.169 57.622 56.400 0.089 0.000 0.800 55 E CB -0.148 29.585 29.700 0.055 0.000 0.746 55 E HN 0.371 nan 8.360 nan 0.000 0.452 56 I N 0.505 121.156 120.570 0.134 0.000 2.226 56 I HA -0.226 3.944 4.170 0.000 0.000 0.245 56 I C 2.481 178.746 176.117 0.245 0.000 1.100 56 I CA 0.782 62.183 61.300 0.168 0.000 1.374 56 I CB -0.480 37.593 38.000 0.122 0.000 1.057 56 I HN 0.068 nan 8.210 nan 0.000 0.413 57 F N 2.073 122.051 119.950 0.047 0.000 2.171 57 F HA -0.119 4.408 4.527 0.000 0.000 0.300 57 F C 2.121 177.938 175.800 0.028 0.000 1.090 57 F CA 1.377 59.391 58.000 0.023 0.000 1.293 57 F CB -0.586 38.423 39.000 0.016 0.000 1.013 57 F HN -0.061 nan 8.300 nan 0.000 0.486 58 L N -0.827 120.430 121.223 0.057 0.000 2.191 58 L HA -0.224 4.116 4.340 0.000 0.000 0.212 58 L C 2.454 179.344 176.870 0.034 0.000 1.103 58 L CA 1.459 56.284 54.840 -0.025 0.000 0.769 58 L CB -1.015 41.050 42.059 0.009 0.000 0.908 58 L HN 0.165 nan 8.230 nan 0.000 0.438 59 H N 0.443 119.518 119.070 0.008 0.000 2.333 59 H HA -0.130 4.426 4.556 0.000 0.000 0.302 59 H C 2.465 177.792 175.328 -0.002 0.000 1.075 59 H CA 1.647 57.696 56.048 0.000 0.000 1.348 59 H CB -0.018 29.742 29.762 -0.004 0.000 1.393 59 H HN 0.310 nan 8.280 nan 0.000 0.509 60 S N -0.092 115.539 115.700 -0.115 0.000 2.423 60 S HA -0.079 4.391 4.470 0.000 0.000 0.231 60 S C 2.237 176.743 174.600 -0.157 0.000 1.014 60 S CA 1.026 59.123 58.200 -0.172 0.000 0.965 60 S CB -0.564 62.655 63.200 0.032 0.000 0.785 60 S HN 0.421 nan 8.310 nan 0.000 0.495 61 L N 1.212 122.349 121.223 -0.143 0.000 2.056 61 L HA 0.041 4.381 4.340 0.000 0.000 0.207 61 L C -0.618 176.163 176.870 -0.148 0.000 1.078 61 L CA 1.001 55.721 54.840 -0.200 0.000 0.749 61 L CB -1.624 40.279 42.059 -0.260 0.000 0.901 61 L HN 0.244 nan 8.230 nan 0.000 0.433 62 P HA -0.102 nan 4.420 nan 0.000 0.218 62 P C 1.975 179.351 177.300 0.125 0.000 1.149 62 P CA 0.957 64.110 63.100 0.088 0.000 0.817 62 P CB 0.126 31.916 31.700 0.150 0.000 0.785 63 V N 0.237 120.071 119.914 -0.133 0.000 2.343 63 V HA -0.245 3.875 4.120 0.000 0.000 0.247 63 V C 2.362 178.438 176.094 -0.030 0.000 1.051 63 V CA 1.696 63.902 62.300 -0.156 0.000 1.036 63 V CB -0.861 30.757 31.823 -0.342 0.000 0.654 63 V HN 0.110 nan 8.190 nan 0.000 0.451 64 K N 0.017 120.360 120.400 -0.095 0.000 2.032 64 K HA -0.233 4.087 4.320 0.000 0.000 0.209 64 K C 2.130 178.690 176.600 -0.068 0.000 1.048 64 K CA 1.805 58.021 56.287 -0.118 0.000 0.927 64 K CB -0.383 31.954 32.500 -0.271 0.000 0.712 64 K HN 0.604 nan 8.250 nan 0.000 0.441 65 E N -0.242 119.933 120.200 -0.040 0.000 2.085 65 E HA -0.158 4.192 4.350 0.000 0.000 0.194 65 E C 1.870 178.517 176.600 0.078 0.000 0.994 65 E CA 0.915 57.348 56.400 0.055 0.000 0.801 65 E CB -0.145 29.614 29.700 0.099 0.000 0.743 65 E HN 0.169 nan 8.360 nan 0.000 0.453 66 F N 1.186 121.116 119.950 -0.033 0.000 2.202 66 F HA -0.257 4.270 4.527 0.000 0.000 0.301 66 F C 2.254 178.047 175.800 -0.011 0.000 1.082 66 F CA 0.988 58.976 58.000 -0.021 0.000 1.313 66 F CB -0.107 38.874 39.000 -0.032 0.000 1.024 66 F HN 0.084 nan 8.300 nan 0.000 0.495 67 Q N 0.087 119.980 119.800 0.155 0.000 0.657 67 Q HA 0.071 4.411 4.340 0.000 0.000 0.888 67 Q C 0.270 176.302 176.000 0.054 0.000 0.859 67 Q CA 0.991 56.844 55.803 0.084 0.000 0.884 67 Q CB -0.373 28.393 28.738 0.046 0.000 1.050 67 Q HN 0.325 nan 8.270 nan 0.000 0.169 68 I N -0.103 120.492 120.570 0.042 0.000 3.659 68 I HA -0.103 4.067 4.170 0.000 0.000 0.258 68 I C 0.109 176.246 176.117 0.033 0.000 1.554 68 I CA -0.114 61.208 61.300 0.035 0.000 1.496 68 I CB -0.015 38.004 38.000 0.031 0.000 2.337 68 I HN 0.422 nan 8.210 nan 0.000 0.364 69 I N -1.012 119.584 120.570 0.043 0.000 4.139 69 I HA 0.232 4.402 4.170 0.000 0.000 0.320 69 I C 1.171 177.318 176.117 0.050 0.000 1.290 69 I CA -0.312 61.014 61.300 0.043 0.000 1.253 69 I CB -0.185 37.845 38.000 0.050 0.000 1.122 69 I HN 0.300 nan 8.210 nan 0.000 0.421 70 D N 2.692 123.125 120.400 0.054 0.000 3.797 70 D HA -0.276 4.364 4.640 0.000 0.000 0.218 70 D C 1.261 177.568 176.300 0.011 0.000 0.786 70 D CA 2.379 56.399 54.000 0.033 0.000 0.764 70 D CB -0.934 39.883 40.800 0.027 0.000 0.359 70 D HN 0.473 nan 8.370 nan 0.000 0.288 71 T N -1.094 113.457 114.554 -0.004 0.000 13.962 71 T HA -0.338 4.012 4.350 0.000 0.000 0.419 71 T C 0.768 175.435 174.700 -0.054 0.000 1.441 71 T CA 1.213 63.294 62.100 -0.030 0.000 2.338 71 T CB -1.433 67.428 68.868 -0.012 0.000 2.769 71 T HN 0.677 nan 8.240 nan 0.000 0.367 72 L N 2.215 123.417 121.223 -0.036 0.000 3.982 72 L HA -0.162 4.178 4.340 0.000 0.000 0.520 72 L C 1.852 178.719 176.870 -0.005 0.000 1.272 72 L CA 1.516 56.349 54.840 -0.013 0.000 0.641 72 L CB 0.033 42.099 42.059 0.011 0.000 0.712 72 L HN 0.655 nan 8.230 nan 0.000 0.971 73 L N -0.119 121.108 121.223 0.007 0.000 2.179 73 L HA 0.087 4.427 4.340 0.000 0.000 0.208 73 L C -0.706 176.168 176.870 0.007 0.000 1.096 73 L CA 0.116 54.955 54.840 -0.002 0.000 0.779 73 L CB -2.180 39.878 42.059 -0.001 0.000 0.922 73 L HN 0.529 nan 8.230 nan 0.000 0.443 74 P HA -0.276 nan 4.420 nan 0.000 0.224 74 P C 1.849 179.119 177.300 -0.050 0.000 1.130 74 P CA 2.733 65.839 63.100 0.011 0.000 0.976 74 P CB -0.485 31.275 31.700 0.100 0.000 0.781 75 G N -0.960 107.822 108.800 -0.030 0.000 2.440 75 G HA2 -0.270 3.690 3.960 0.000 0.000 0.218 75 G HA3 -0.270 3.690 3.960 0.000 0.000 0.218 75 G C 1.506 176.387 174.900 -0.030 0.000 1.154 75 G CA 0.841 45.919 45.100 -0.037 0.000 0.767 75 G HN 0.262 nan 8.290 nan 0.000 0.552 76 L N 0.517 121.727 121.223 -0.022 0.000 2.046 76 L HA -0.081 4.259 4.340 0.000 0.000 0.208 76 L C 2.889 179.744 176.870 -0.024 0.000 1.077 76 L CA 2.664 57.492 54.840 -0.019 0.000 0.747 76 L CB -0.683 41.361 42.059 -0.025 0.000 0.896 76 L HN 0.479 nan 8.230 nan 0.000 0.432 77 Q N -0.928 118.854 119.800 -0.031 0.000 2.020 77 Q HA -0.223 4.117 4.340 0.000 0.000 0.202 77 Q C 1.706 177.683 176.000 -0.039 0.000 0.982 77 Q CA 2.077 57.862 55.803 -0.031 0.000 0.838 77 Q CB -0.206 28.515 28.738 -0.030 0.000 0.899 77 Q HN 0.559 nan 8.270 nan 0.000 0.423 78 D N 0.476 120.841 120.400 -0.057 0.000 2.117 78 D HA -0.196 4.444 4.640 0.000 0.000 0.197 78 D C 1.734 178.009 176.300 -0.042 0.000 0.987 78 D CA 1.300 55.263 54.000 -0.062 0.000 0.829 78 D CB -0.240 40.507 40.800 -0.089 0.000 0.961 78 D HN 0.474 nan 8.370 nan 0.000 0.460 79 E N 0.715 120.896 120.200 -0.032 0.000 2.058 79 E HA -0.151 4.199 4.350 0.000 0.000 0.194 79 E C 2.195 178.786 176.600 -0.014 0.000 0.997 79 E CA 0.981 57.371 56.400 -0.018 0.000 0.801 79 E CB 0.199 29.895 29.700 -0.005 0.000 0.746 79 E HN 0.003 nan 8.360 nan 0.000 0.450 80 V N 0.629 120.535 119.914 -0.014 0.000 2.214 80 V HA -0.205 3.915 4.120 0.000 0.000 0.245 80 V C 1.458 177.541 176.094 -0.018 0.000 1.047 80 V CA 1.927 64.219 62.300 -0.014 0.000 0.998 80 V CB -0.453 31.362 31.823 -0.013 0.000 0.633 80 V HN 0.307 nan 8.190 nan 0.000 0.446 81 M N 0.182 119.770 119.600 -0.021 0.000 2.682 81 M HA 0.461 4.941 4.480 0.000 0.000 0.272 81 M C -1.863 174.421 176.300 -0.027 0.000 1.232 81 M CA -0.495 54.792 55.300 -0.022 0.000 0.849 81 M CB 2.669 35.258 32.600 -0.019 0.000 1.695 81 M HN 0.411 nan 8.290 nan 0.000 0.481 82 N N 1.806 120.490 118.700 -0.025 0.000 3.547 82 N HA 0.440 5.180 4.740 0.000 0.000 0.203 82 N C -2.015 173.482 175.510 -0.022 0.000 1.410 82 N CA -0.441 52.594 53.050 -0.026 0.000 0.811 82 N CB 0.338 38.806 38.487 -0.031 0.000 1.665 82 N HN 0.807 nan 8.380 nan 0.000 0.686 83 I N -2.292 118.265 120.570 -0.020 0.000 2.767 83 I HA 0.534 4.704 4.170 0.000 0.000 0.281 83 I C -1.114 174.992 176.117 -0.018 0.000 1.532 83 I CA -0.492 60.797 61.300 -0.018 0.000 1.103 83 I CB 1.342 39.332 38.000 -0.017 0.000 1.466 83 I HN 0.420 nan 8.210 nan 0.000 0.421 84 K N 3.413 123.802 120.400 -0.018 0.000 5.724 84 K HA 0.102 4.422 4.320 0.000 0.000 0.726 84 K C -2.677 173.911 176.600 -0.022 0.000 1.041 84 K CA -0.965 55.312 56.287 -0.018 0.000 0.955 84 K CB -0.034 32.456 32.500 -0.015 0.000 1.567 84 K HN 0.258 nan 8.250 nan 0.000 0.749 85 P HA -0.043 nan 4.420 nan 0.000 0.222 85 P C 0.970 178.253 177.300 -0.028 0.000 1.153 85 P CA 0.550 63.636 63.100 -0.023 0.000 0.798 85 P CB 0.331 32.021 31.700 -0.016 0.000 0.796 86 V N -0.186 119.715 119.914 -0.021 0.000 2.667 86 V HA -0.203 3.917 4.120 0.000 0.000 0.252 86 V C 2.531 178.609 176.094 -0.028 0.000 1.065 86 V CA 1.496 63.787 62.300 -0.016 0.000 1.083 86 V CB -1.069 30.752 31.823 -0.004 0.000 0.692 86 V HN 0.214 nan 8.190 nan 0.000 0.468 87 Q N 0.498 120.276 119.800 -0.036 0.000 2.123 87 Q HA -0.220 4.120 4.340 0.000 0.000 0.199 87 Q C 2.368 178.315 176.000 -0.087 0.000 0.966 87 Q CA 1.541 57.314 55.803 -0.050 0.000 0.845 87 Q CB -0.005 28.710 28.738 -0.038 0.000 0.907 87 Q HN 0.640 nan 8.270 nan 0.000 0.439 88 K N 0.182 120.534 120.400 -0.080 0.000 2.097 88 K HA -0.189 4.131 4.320 0.000 0.000 0.206 88 K C 2.022 178.525 176.600 -0.162 0.000 1.049 88 K CA 1.508 57.736 56.287 -0.098 0.000 0.933 88 K CB 0.082 32.544 32.500 -0.064 0.000 0.717 88 K HN 0.282 nan 8.250 nan 0.000 0.442 89 Q N -0.437 119.270 119.800 -0.155 0.000 2.135 89 Q HA -0.141 4.199 4.340 0.000 0.000 0.204 89 Q C 1.954 177.627 176.000 -0.544 0.000 0.981 89 Q CA 2.012 57.684 55.803 -0.219 0.000 0.856 89 Q CB -0.131 28.571 28.738 -0.060 0.000 0.902 89 Q HN 0.408 nan 8.270 nan 0.000 0.425 90 T N 0.783 115.095 114.554 -0.403 0.000 2.777 90 T HA -0.095 4.255 4.350 0.000 0.000 0.266 90 T C 1.763 176.080 174.700 -0.640 0.000 1.040 90 T CA 0.959 62.742 62.100 -0.527 0.000 1.141 90 T CB -0.137 68.664 68.868 -0.112 0.000 0.868 90 T HN 0.256 nan 8.240 nan 0.000 0.444 91 R N 1.320 121.603 120.500 -0.361 0.000 2.081 91 R HA 0.164 4.504 4.340 0.000 0.000 0.235 91 R C 1.256 177.378 176.300 -0.298 0.000 1.131 91 R CA 0.864 56.818 56.100 -0.243 0.000 0.960 91 R CB -0.284 29.934 30.300 -0.137 0.000 0.856 91 R HN 0.341 nan 8.270 nan 0.000 0.436 92 A N -0.388 122.206 122.820 -0.376 0.000 2.316 92 A HA 0.503 4.823 4.320 0.000 0.000 0.284 92 A C 1.006 178.361 177.584 -0.381 0.000 1.115 92 A CA 0.210 52.081 52.037 -0.277 0.000 0.812 92 A CB 0.768 19.632 19.000 -0.227 0.000 1.064 92 A HN 0.427 nan 8.150 nan 0.000 0.489 93 G N -0.601 108.163 108.800 -0.060 0.000 2.253 93 G HA2 -0.171 3.789 3.960 0.000 0.000 0.251 93 G HA3 -0.171 3.789 3.960 0.000 0.000 0.251 93 G C 0.276 175.202 174.900 0.043 0.000 0.998 93 G CA 0.719 45.816 45.100 -0.005 0.000 0.621 93 G HN 1.978 nan 8.290 nan 0.000 0.524 94 Q N -0.914 118.941 119.800 0.091 0.000 2.584 94 Q HA -0.136 4.204 4.340 0.000 0.000 0.235 94 Q C 0.440 176.479 176.000 0.065 0.000 1.360 94 Q CA 1.301 57.194 55.803 0.149 0.000 0.626 94 Q CB -0.298 28.529 28.738 0.148 0.000 0.753 94 Q HN 0.690 nan 8.270 nan 0.000 0.316 95 R N 1.607 122.143 120.500 0.060 0.000 2.328 95 R HA 0.415 4.755 4.340 0.000 0.000 0.114 95 R C 1.406 177.729 176.300 0.039 0.000 1.543 95 R CA 0.756 56.871 56.100 0.025 0.000 1.352 95 R CB -0.957 29.340 30.300 -0.004 0.000 1.142 95 R HN 0.589 nan 8.270 nan 0.000 0.443 96 T N 1.951 116.525 114.554 0.033 0.000 3.113 96 T HA 0.232 4.582 4.350 0.000 0.000 0.256 96 T C 0.810 175.537 174.700 0.046 0.000 1.131 96 T CA 0.748 62.867 62.100 0.031 0.000 1.074 96 T CB 0.249 69.129 68.868 0.020 0.000 0.944 96 T HN 0.133 nan 8.240 nan 0.000 0.516 97 R N -1.489 119.056 120.500 0.076 0.000 3.589 97 R HA 0.564 4.904 4.340 0.000 0.000 0.210 97 R C -0.612 175.800 176.300 0.186 0.000 1.086 97 R CA -0.919 55.238 56.100 0.096 0.000 0.806 97 R CB 0.338 30.692 30.300 0.089 0.000 1.400 97 R HN 0.078 nan 8.270 nan 0.000 0.412 98 F N 0.699 120.645 119.950 -0.007 0.000 2.183 98 F HA -0.465 4.062 4.527 0.000 0.000 0.318 98 F C 1.299 177.095 175.800 -0.008 0.000 0.130 98 F CA 2.501 60.496 58.000 -0.009 0.000 0.912 98 F CB -0.413 38.582 39.000 -0.009 0.000 4.135 98 F HN 0.788 nan 8.300 nan 0.000 0.137 99 K N -1.921 118.488 120.400 0.015 0.000 3.729 99 K HA -0.102 4.218 4.320 0.000 0.000 0.446 99 K C -0.309 176.073 176.600 -0.363 0.000 0.353 99 K CA 1.137 57.377 56.287 -0.079 0.000 1.958 99 K CB -1.827 30.640 32.500 -0.054 0.000 0.563 99 K HN 2.165 nan 8.250 nan 0.000 0.458 100 A N 0.478 122.931 122.820 -0.612 0.000 2.948 100 A HA 0.476 4.796 4.320 0.000 0.000 0.220 100 A C -0.615 176.657 177.584 -0.520 0.000 1.392 100 A CA -0.105 51.528 52.037 -0.673 0.000 1.430 100 A CB 0.246 19.052 19.000 -0.323 0.000 1.161 100 A HN 0.108 nan 8.150 nan 0.000 0.840 101 V N -1.647 117.904 119.914 -0.605 0.000 3.703 101 V HA 0.594 4.714 4.120 0.000 0.000 0.306 101 V C 1.047 177.057 176.094 -0.139 0.000 1.407 101 V CA -0.033 62.112 62.300 -0.259 0.000 0.974 101 V CB 1.102 32.853 31.823 -0.119 0.000 1.188 101 V HN 0.966 nan 8.190 nan 0.000 0.477 102 V N -0.464 119.468 119.914 0.030 0.000 5.925 102 V HA -0.163 3.957 4.120 0.000 0.000 0.321 102 V C 0.808 176.994 176.094 0.154 0.000 0.499 102 V CA 1.087 63.469 62.300 0.137 0.000 0.667 102 V CB -1.608 30.355 31.823 0.233 0.000 0.336 102 V HN 0.908 nan 8.190 nan 0.000 1.132 103 V N -1.074 118.883 119.914 0.073 0.000 3.570 103 V HA 0.065 4.185 4.120 0.000 0.000 0.257 103 V C 1.693 177.797 176.094 0.016 0.000 1.272 103 V CA 1.719 64.049 62.300 0.050 0.000 1.079 103 V CB 1.442 33.285 31.823 0.033 0.000 0.829 103 V HN 0.402 nan 8.190 nan 0.000 0.454 104 V N 1.357 121.277 119.914 0.009 0.000 2.295 104 V HA -0.097 4.023 4.120 0.000 0.000 0.246 104 V C 2.731 178.809 176.094 -0.027 0.000 1.049 104 V CA 2.468 64.764 62.300 -0.007 0.000 1.024 104 V CB -1.425 30.401 31.823 0.005 0.000 0.648 104 V HN 0.597 nan 8.190 nan 0.000 0.447 105 G N -0.441 108.352 108.800 -0.011 0.000 2.394 105 G HA2 -0.201 3.759 3.960 0.000 0.000 0.215 105 G HA3 -0.201 3.759 3.960 0.000 0.000 0.215 105 G C 1.141 176.024 174.900 -0.029 0.000 1.165 105 G CA 0.990 46.078 45.100 -0.020 0.000 0.784 105 G HN 0.535 nan 8.290 nan 0.000 0.535 106 D N 0.230 120.619 120.400 -0.018 0.000 2.104 106 D HA -0.093 4.547 4.640 0.000 0.000 0.194 106 D C 2.646 178.927 176.300 -0.032 0.000 0.994 106 D CA 1.430 55.419 54.000 -0.019 0.000 0.830 106 D CB -0.163 40.631 40.800 -0.010 0.000 0.959 106 D HN 0.259 nan 8.370 nan 0.000 0.452 107 S N -1.035 114.639 115.700 -0.043 0.000 2.348 107 S HA -0.110 4.360 4.470 0.000 0.000 0.221 107 S C 0.402 174.952 174.600 -0.082 0.000 1.033 107 S CA 1.461 59.626 58.200 -0.057 0.000 1.010 107 S CB -0.248 62.918 63.200 -0.056 0.000 0.891 107 S HN 0.406 nan 8.310 nan 0.000 0.442 108 N N -3.321 115.308 118.700 -0.117 0.000 6.843 108 N HA -0.046 4.694 4.740 0.000 0.000 0.420 108 N C 0.168 175.523 175.510 -0.258 0.000 0.971 108 N CA -0.326 52.643 53.050 -0.135 0.000 1.152 108 N CB -1.259 37.175 38.487 -0.089 0.000 0.947 108 N HN 0.320 nan 8.380 nan 0.000 0.209 109 G N -0.638 108.027 108.800 -0.225 0.000 2.679 109 G HA2 0.307 4.267 3.960 0.000 0.000 0.185 109 G HA3 0.307 4.267 3.960 0.000 0.000 0.185 109 G C -0.130 174.388 174.900 -0.636 0.000 1.656 109 G CA 1.761 46.667 45.100 -0.324 0.000 0.892 109 G HN 1.308 nan 8.290 nan 0.000 0.389 110 H N -3.676 115.399 119.070 0.007 0.000 3.109 110 H HA -0.102 4.454 4.556 0.000 0.000 0.183 110 H C -0.721 174.611 175.328 0.007 0.000 1.078 110 H CA -0.633 55.421 56.048 0.009 0.000 1.400 110 H CB -1.419 28.350 29.762 0.011 0.000 1.802 110 H HN 1.165 nan 8.280 nan 0.000 0.334 111 V N -0.304 119.740 119.914 0.216 0.000 2.743 111 V HA 0.857 4.977 4.120 0.000 0.000 0.301 111 V C 0.763 176.799 176.094 -0.096 0.000 1.057 111 V CA 0.159 62.500 62.300 0.069 0.000 1.006 111 V CB 1.470 33.313 31.823 0.033 0.000 1.024 111 V HN 1.155 nan 8.190 nan 0.000 0.473 112 G N 3.638 112.370 108.800 -0.114 0.000 2.609 112 G HA2 0.689 4.649 3.960 0.000 0.000 0.308 112 G HA3 0.689 4.649 3.960 0.000 0.000 0.308 112 G C -1.314 173.532 174.900 -0.089 0.000 1.369 112 G CA -0.769 44.227 45.100 -0.173 0.000 0.958 112 G HN 0.823 nan 8.290 nan 0.000 0.499 113 L N 1.595 122.763 121.223 -0.092 0.000 2.401 113 L HA 0.631 4.971 4.340 0.000 0.000 0.266 113 L C 0.743 177.569 176.870 -0.073 0.000 0.991 113 L CA -1.127 53.679 54.840 -0.057 0.000 0.818 113 L CB 2.572 44.608 42.059 -0.038 0.000 1.321 113 L HN 0.632 nan 8.230 nan 0.000 0.413 114 G N 1.456 110.224 108.800 -0.054 0.000 2.358 114 G HA2 0.288 4.248 3.960 0.000 0.000 0.273 114 G HA3 0.288 4.248 3.960 0.000 0.000 0.273 114 G C 0.638 175.514 174.900 -0.039 0.000 1.215 114 G CA -0.238 44.825 45.100 -0.061 0.000 0.910 114 G HN 0.782 nan 8.290 nan 0.000 0.467 115 I N 1.004 121.533 120.570 -0.068 0.000 2.233 115 I HA 0.219 4.389 4.170 0.000 0.000 0.243 115 I C 1.041 177.215 176.117 0.095 0.000 1.093 115 I CA 1.128 62.437 61.300 0.015 0.000 1.380 115 I CB 0.022 38.015 38.000 -0.012 0.000 1.067 115 I HN 0.441 nan 8.210 nan 0.000 0.413 116 K N -1.142 119.294 120.400 0.060 0.000 2.685 116 K HA 0.210 4.530 4.320 0.000 0.000 0.290 116 K C -1.342 175.299 176.600 0.068 0.000 1.018 116 K CA -0.583 55.778 56.287 0.124 0.000 0.860 116 K CB 1.796 34.472 32.500 0.294 0.000 1.498 116 K HN -0.111 nan 8.250 nan 0.000 0.390 117 T N 0.420 115.020 114.554 0.078 0.000 2.893 117 T HA 0.851 5.201 4.350 0.000 0.000 0.293 117 T C -1.510 173.236 174.700 0.077 0.000 1.027 117 T CA -0.142 61.992 62.100 0.057 0.000 0.988 117 T CB 1.431 70.318 68.868 0.031 0.000 1.043 117 T HN 0.673 nan 8.240 nan 0.000 0.461 118 A N 3.837 126.702 122.820 0.075 0.000 2.504 118 A HA 0.869 5.189 4.320 0.000 0.000 0.285 118 A C -0.183 177.433 177.584 0.054 0.000 1.261 118 A CA -0.842 51.239 52.037 0.074 0.000 0.741 118 A CB 1.306 20.365 19.000 0.099 0.000 1.327 118 A HN 0.818 nan 8.150 nan 0.000 0.441 119 K N -0.175 120.255 120.400 0.050 0.000 2.851 119 K HA 0.661 4.981 4.320 0.000 0.000 0.321 119 K C -0.982 175.641 176.600 0.037 0.000 0.977 119 K CA -0.351 55.959 56.287 0.039 0.000 1.366 119 K CB 0.160 32.681 32.500 0.035 0.000 1.524 119 K HN 0.665 nan 8.250 nan 0.000 0.683 120 E N -0.295 119.924 120.200 0.032 0.000 6.811 120 E HA -0.024 4.326 4.350 0.000 0.000 0.350 120 E C -1.934 174.680 176.600 0.023 0.000 0.892 120 E CA -0.271 56.147 56.400 0.029 0.000 1.978 120 E CB 0.125 29.843 29.700 0.029 0.000 0.888 120 E HN 0.169 nan 8.360 nan 0.000 0.358 121 V N 1.343 121.270 119.914 0.022 0.000 2.407 121 V HA 0.784 4.904 4.120 0.000 0.000 0.291 121 V C -0.106 175.998 176.094 0.017 0.000 1.018 121 V CA -0.419 61.892 62.300 0.019 0.000 0.842 121 V CB 1.564 33.398 31.823 0.019 0.000 0.996 121 V HN 0.693 nan 8.190 nan 0.000 0.426 122 A N 3.450 126.279 122.820 0.015 0.000 2.304 122 A HA 0.829 5.149 4.320 0.000 0.000 0.314 122 A C 0.286 177.877 177.584 0.012 0.000 1.187 122 A CA -0.232 51.812 52.037 0.012 0.000 0.810 122 A CB 1.216 20.222 19.000 0.010 0.000 1.183 122 A HN 1.058 nan 8.150 nan 0.000 0.487 123 G N 1.218 110.024 108.800 0.011 0.000 2.319 123 G HA2 0.633 4.593 3.960 0.000 0.000 0.308 123 G HA3 0.633 4.593 3.960 0.000 0.000 0.308 123 G C -0.203 174.703 174.900 0.010 0.000 1.117 123 G CA 0.306 45.413 45.100 0.011 0.000 0.903 123 G HN 1.456 nan 8.290 nan 0.000 0.436 124 A N 3.137 125.963 122.820 0.010 0.000 2.343 124 A HA 0.675 4.995 4.320 0.000 0.000 0.308 124 A C 1.193 178.783 177.584 0.009 0.000 1.092 124 A CA -0.566 51.477 52.037 0.009 0.000 0.751 124 A CB 0.512 19.518 19.000 0.010 0.000 1.203 124 A HN 1.017 nan 8.150 nan 0.000 0.452 125 I N 0.179 120.754 120.570 0.008 0.000 4.528 125 I HA -0.531 3.639 4.170 0.000 0.000 0.072 125 I C 2.347 178.469 176.117 0.008 0.000 0.619 125 I CA 2.463 63.768 61.300 0.008 0.000 0.801 125 I CB -1.072 36.933 38.000 0.007 0.000 0.727 125 I HN 0.834 nan 8.210 nan 0.000 0.178 126 R N 0.839 121.344 120.500 0.008 0.000 2.060 126 R HA 0.414 4.754 4.340 0.000 0.000 0.206 126 R C 0.690 176.995 176.300 0.009 0.000 1.226 126 R CA 0.990 57.095 56.100 0.008 0.000 1.002 126 R CB -0.200 30.105 30.300 0.008 0.000 0.791 126 R HN 0.527 nan 8.270 nan 0.000 0.489 127 A N 0.136 122.962 122.820 0.011 0.000 2.306 127 A HA 0.629 4.949 4.320 0.000 0.000 0.330 127 A C -0.307 177.285 177.584 0.013 0.000 1.146 127 A CA -0.410 51.634 52.037 0.012 0.000 0.827 127 A CB 1.382 20.389 19.000 0.013 0.000 1.178 127 A HN 0.478 nan 8.150 nan 0.000 0.490 128 G N 0.194 109.002 108.800 0.014 0.000 2.343 128 G HA2 0.550 4.510 3.960 0.000 0.000 0.319 128 G HA3 0.550 4.510 3.960 0.000 0.000 0.319 128 G C -0.656 174.255 174.900 0.018 0.000 1.126 128 G CA -0.430 44.678 45.100 0.015 0.000 0.889 128 G HN 0.625 nan 8.290 nan 0.000 0.457 129 I N 2.388 122.970 120.570 0.019 0.000 2.339 129 I HA 0.275 4.445 4.170 0.000 0.000 0.290 129 I C 0.008 176.140 176.117 0.026 0.000 0.994 129 I CA -0.596 60.719 61.300 0.025 0.000 1.191 129 I CB 1.861 39.877 38.000 0.026 0.000 1.343 129 I HN 0.248 nan 8.210 nan 0.000 0.458 130 I N 7.181 127.770 120.570 0.032 0.000 2.496 130 I HA 0.261 4.431 4.170 0.000 0.000 0.285 130 I C 0.243 176.380 176.117 0.033 0.000 1.080 130 I CA 0.359 61.678 61.300 0.032 0.000 1.404 130 I CB 0.347 38.367 38.000 0.034 0.000 1.403 130 I HN 0.441 nan 8.210 nan 0.000 0.539 131 I N 4.431 125.016 120.570 0.024 0.000 3.516 131 I HA 0.909 5.079 4.170 0.000 0.000 0.297 131 I C -0.218 175.912 176.117 0.020 0.000 1.139 131 I CA -1.031 60.278 61.300 0.015 0.000 1.020 131 I CB 1.878 39.881 38.000 0.004 0.000 1.341 131 I HN 0.598 nan 8.210 nan 0.000 0.490 132 A N 1.068 123.897 122.820 0.015 0.000 2.610 132 A HA 0.793 5.113 4.320 0.000 0.000 0.291 132 A C -1.598 175.997 177.584 0.018 0.000 1.086 132 A CA -0.669 51.381 52.037 0.022 0.000 0.677 132 A CB 2.018 21.031 19.000 0.022 0.000 1.278 132 A HN 0.649 nan 8.150 nan 0.000 0.414 133 K N 0.284 120.702 120.400 0.029 0.000 2.553 133 K HA 0.608 4.928 4.320 0.000 0.000 0.250 133 K C -2.006 174.612 176.600 0.030 0.000 0.953 133 K CA -0.364 55.940 56.287 0.028 0.000 0.800 133 K CB 2.071 34.601 32.500 0.049 0.000 1.243 133 K HN 0.438 nan 8.250 nan 0.000 0.435 134 L N 1.559 122.779 121.223 -0.005 0.000 2.381 134 L HA 0.444 4.784 4.340 0.000 0.000 0.274 134 L C -0.542 176.265 176.870 -0.105 0.000 0.988 134 L CA -0.330 54.488 54.840 -0.037 0.000 0.824 134 L CB 2.215 44.249 42.059 -0.041 0.000 1.263 134 L HN 0.469 nan 8.230 nan 0.000 0.410 135 S N 1.951 117.523 115.700 -0.213 0.000 2.437 135 S HA 0.864 5.334 4.470 0.000 0.000 0.305 135 S C -0.589 173.751 174.600 -0.434 0.000 1.109 135 S CA -0.565 57.345 58.200 -0.485 0.000 1.099 135 S CB 1.505 63.992 63.200 -1.188 0.000 1.004 135 S HN 0.279 nan 8.310 nan 0.000 0.475 136 V N 4.315 124.020 119.914 -0.348 0.000 2.971 136 V HA 0.591 4.711 4.120 0.000 0.000 0.309 136 V C -0.996 174.944 176.094 -0.256 0.000 1.130 136 V CA -0.727 61.424 62.300 -0.249 0.000 0.964 136 V CB 2.022 33.751 31.823 -0.157 0.000 1.029 136 V HN 0.811 nan 8.190 nan 0.000 0.427 137 I N 4.679 125.121 120.570 -0.213 0.000 2.503 137 I HA 0.442 4.612 4.170 0.000 0.000 0.282 137 I C -2.835 173.171 176.117 -0.185 0.000 1.059 137 I CA -1.540 59.650 61.300 -0.183 0.000 1.081 137 I CB 2.555 40.476 38.000 -0.131 0.000 1.210 137 I HN 0.423 nan 8.210 nan 0.000 0.450 138 P HA 0.591 nan 4.420 nan 0.000 0.296 138 P C -1.075 176.055 177.300 -0.283 0.000 1.301 138 P CA -0.449 62.357 63.100 -0.490 0.000 0.862 138 P CB 1.975 33.236 31.700 -0.731 0.000 1.046 139 I N -0.442 120.060 120.570 -0.114 0.000 2.918 139 I HA 0.447 4.617 4.170 0.000 0.000 0.301 139 I C 0.372 176.705 176.117 0.360 0.000 1.312 139 I CA -1.207 60.200 61.300 0.177 0.000 1.007 139 I CB 2.085 40.145 38.000 0.101 0.000 1.281 139 I HN 0.114 nan 8.210 nan 0.000 0.440 140 R N 3.064 123.743 120.500 0.298 0.000 2.082 140 R HA 0.070 4.410 4.340 0.000 0.000 0.218 140 R C 1.655 178.027 176.300 0.120 0.000 1.171 140 R CA 1.786 57.987 56.100 0.168 0.000 0.914 140 R CB -0.527 29.801 30.300 0.047 0.000 0.806 140 R HN 0.797 nan 8.270 nan 0.000 0.453 141 R N 0.349 120.905 120.500 0.093 0.000 2.453 141 R HA 0.218 4.558 4.340 0.000 0.000 0.233 141 R C 1.086 177.449 176.300 0.105 0.000 0.895 141 R CA 0.742 56.894 56.100 0.086 0.000 1.028 141 R CB -0.394 29.942 30.300 0.061 0.000 1.255 141 R HN 0.209 nan 8.270 nan 0.000 0.571 142 G N 0.260 109.133 108.800 0.122 0.000 2.773 142 G HA2 0.397 4.357 3.960 0.000 0.000 0.186 142 G HA3 0.397 4.357 3.960 0.000 0.000 0.186 142 G C -1.464 173.579 174.900 0.238 0.000 1.411 142 G CA -0.266 44.924 45.100 0.150 0.000 1.054 142 G HN 0.204 nan 8.290 nan 0.000 0.579 143 Y N -1.522 118.854 120.300 0.127 0.000 2.521 143 Y HA 0.518 5.068 4.550 -0.000 0.000 0.328 143 Y C -2.331 173.727 175.900 0.263 0.000 1.151 143 Y CA -1.780 56.403 58.100 0.137 0.000 1.054 143 Y CB 1.881 40.389 38.460 0.081 0.000 1.338 143 Y HN 0.636 nan 8.280 nan 0.000 0.453 144 W N 6.145 126.801 121.300 -1.073 0.000 4.117 144 W HA 0.485 5.145 4.660 0.000 0.000 0.297 144 W C -1.335 174.700 176.519 -0.808 0.000 1.208 144 W CA -0.541 56.293 57.345 -0.851 0.000 1.327 144 W CB 1.317 30.584 29.460 -0.323 0.000 1.178 144 W HN 1.051 nan 8.180 nan 0.000 0.457 145 G N 1.996 110.288 108.800 -0.846 0.000 2.504 145 G HA2 0.520 4.480 3.960 0.000 0.000 0.288 145 G HA3 0.520 4.480 3.960 0.000 0.000 0.288 145 G C -0.871 173.887 174.900 -0.237 0.000 1.182 145 G CA -0.076 44.774 45.100 -0.416 0.000 0.894 145 G HN 0.277 nan 8.290 nan 0.000 0.521 146 T N -0.373 114.065 114.554 -0.192 0.000 2.900 146 T HA 0.504 4.854 4.350 0.000 0.000 0.295 146 T C -1.051 173.559 174.700 -0.150 0.000 1.044 146 T CA -0.903 61.137 62.100 -0.100 0.000 0.995 146 T CB 1.213 70.046 68.868 -0.058 0.000 1.072 146 T HN 0.642 nan 8.240 nan 0.000 0.473 147 N N 5.053 123.720 118.700 -0.056 0.000 2.430 147 N HA 0.551 5.291 4.740 0.000 0.000 0.290 147 N C -1.704 173.803 175.510 -0.005 0.000 1.063 147 N CA -0.479 52.553 53.050 -0.031 0.000 0.883 147 N CB 1.255 39.781 38.487 0.065 0.000 1.465 147 N HN 0.538 nan 8.380 nan 0.000 0.493 148 L N 1.626 122.838 121.223 -0.018 0.000 2.465 148 L HA 0.701 5.041 4.340 0.000 0.000 0.257 148 L C -0.018 176.843 176.870 -0.015 0.000 0.988 148 L CA -0.872 53.961 54.840 -0.013 0.000 0.827 148 L CB 2.450 44.496 42.059 -0.021 0.000 1.397 148 L HN 0.638 nan 8.230 nan 0.000 0.410 149 G N 0.560 109.351 108.800 -0.015 0.000 2.605 149 G HA2 0.685 4.645 3.960 0.000 0.000 0.296 149 G HA3 0.685 4.645 3.960 0.000 0.000 0.296 149 G C -1.973 172.903 174.900 -0.039 0.000 1.304 149 G CA -0.204 44.885 45.100 -0.019 0.000 0.941 149 G HN 0.389 nan 8.290 nan 0.000 0.475 150 Q N -0.305 119.462 119.800 -0.055 0.000 2.456 150 Q HA 0.547 4.887 4.340 0.000 0.000 0.284 150 Q C -2.070 173.859 176.000 -0.119 0.000 1.061 150 Q CA -1.584 54.154 55.803 -0.109 0.000 0.799 150 Q CB 2.947 31.604 28.738 -0.136 0.000 1.445 150 Q HN 0.182 nan 8.270 nan 0.000 0.411 151 P HA -0.121 nan 4.420 nan 0.000 0.215 151 P C -0.350 176.940 177.300 -0.017 0.000 1.153 151 P CA 1.541 64.558 63.100 -0.138 0.000 0.853 151 P CB 0.155 31.733 31.700 -0.203 0.000 0.788 152 H N -1.787 117.285 119.070 0.002 0.000 2.991 152 H HA 0.267 4.823 4.556 -0.000 0.000 0.182 152 H C 1.546 176.875 175.328 0.001 0.000 1.518 152 H CA 0.315 56.364 56.048 0.002 0.000 1.630 152 H CB 0.052 29.814 29.762 0.000 0.000 1.397 152 H HN -0.052 nan 8.280 nan 0.000 0.860 153 S N -0.733 115.051 115.700 0.140 0.000 3.056 153 S HA 0.021 4.492 4.470 0.000 0.000 0.255 153 S C 1.762 176.387 174.600 0.041 0.000 1.079 153 S CA -0.256 57.981 58.200 0.060 0.000 0.810 153 S CB -0.232 62.995 63.200 0.045 0.000 0.810 153 S HN 0.370 nan 8.310 nan 0.000 0.477 154 L N 1.962 123.217 121.223 0.053 0.000 2.072 154 L HA 0.209 4.549 4.340 0.000 0.000 0.205 154 L C 2.691 179.573 176.870 0.021 0.000 1.079 154 L CA 1.404 56.263 54.840 0.031 0.000 0.752 154 L CB -0.554 41.525 42.059 0.033 0.000 0.906 154 L HN 0.438 nan 8.230 nan 0.000 0.436 155 A N -1.209 121.631 122.820 0.033 0.000 1.933 155 A HA -0.252 4.068 4.320 0.000 0.000 0.218 155 A C 2.381 179.957 177.584 -0.014 0.000 1.175 155 A CA 2.216 54.259 52.037 0.011 0.000 0.628 155 A CB -1.175 17.832 19.000 0.012 0.000 0.814 155 A HN 0.514 nan 8.150 nan 0.000 0.444 156 T N -0.852 113.687 114.554 -0.024 0.000 2.746 156 T HA -0.209 4.141 4.350 0.000 0.000 0.267 156 T C 2.001 176.684 174.700 -0.030 0.000 1.039 156 T CA 2.168 64.249 62.100 -0.032 0.000 1.142 156 T CB -0.263 68.584 68.868 -0.035 0.000 0.866 156 T HN 0.575 nan 8.240 nan 0.000 0.444 157 K N 0.047 120.432 120.400 -0.025 0.000 2.057 157 K HA -0.096 4.224 4.320 0.000 0.000 0.206 157 K C 2.491 179.073 176.600 -0.031 0.000 1.050 157 K CA 1.932 58.199 56.287 -0.032 0.000 0.935 157 K CB -0.500 31.983 32.500 -0.028 0.000 0.715 157 K HN 0.588 nan 8.250 nan 0.000 0.439 158 T N -2.142 112.399 114.554 -0.022 0.000 2.684 158 T HA -0.178 4.172 4.350 0.000 0.000 0.267 158 T C 2.106 176.790 174.700 -0.027 0.000 1.036 158 T CA 2.012 64.100 62.100 -0.020 0.000 1.148 158 T CB -1.062 67.799 68.868 -0.013 0.000 0.863 158 T HN 0.254 nan 8.240 nan 0.000 0.436 159 T N 0.714 115.250 114.554 -0.031 0.000 2.904 159 T HA 0.125 4.475 4.350 0.000 0.000 0.267 159 T C 2.164 176.841 174.700 -0.039 0.000 1.059 159 T CA 1.522 63.599 62.100 -0.038 0.000 1.137 159 T CB -1.155 67.689 68.868 -0.040 0.000 0.879 159 T HN 0.608 nan 8.240 nan 0.000 0.467 160 G N 0.947 109.724 108.800 -0.038 0.000 2.422 160 G HA2 -0.142 3.818 3.960 0.000 0.000 0.218 160 G HA3 -0.142 3.818 3.960 0.000 0.000 0.218 160 G C 1.728 176.602 174.900 -0.043 0.000 1.146 160 G CA 0.641 45.716 45.100 -0.041 0.000 0.769 160 G HN 0.492 nan 8.290 nan 0.000 0.547 161 K N -0.523 119.852 120.400 -0.042 0.000 2.057 161 K HA -0.072 4.248 4.320 0.000 0.000 0.207 161 K C 2.492 179.078 176.600 -0.023 0.000 1.049 161 K CA 1.053 57.318 56.287 -0.037 0.000 0.931 161 K CB -0.463 32.025 32.500 -0.021 0.000 0.714 161 K HN 0.324 nan 8.250 nan 0.000 0.440 162 C N 0.719 120.002 119.300 -0.030 0.000 2.440 162 C HA -0.020 4.440 4.460 0.000 0.000 0.278 162 C C 2.721 177.683 174.990 -0.046 0.000 1.295 162 C CA 1.089 60.083 59.018 -0.039 0.000 1.738 162 C CB -1.310 26.393 27.740 -0.062 0.000 1.987 162 C HN 0.662 nan 8.230 nan 0.000 0.492 163 G N 0.403 109.180 108.800 -0.038 0.000 2.442 163 G HA2 -0.215 3.745 3.960 0.000 0.000 0.219 163 G HA3 -0.215 3.745 3.960 0.000 0.000 0.219 163 G C 1.839 176.743 174.900 0.008 0.000 1.141 163 G CA 1.440 46.527 45.100 -0.023 0.000 0.763 163 G HN 0.684 nan 8.290 nan 0.000 0.554 164 S N 0.336 116.051 115.700 0.026 0.000 2.371 164 S HA -0.054 4.416 4.470 0.000 0.000 0.224 164 S C 2.272 176.880 174.600 0.013 0.000 1.029 164 S CA 1.160 59.420 58.200 0.099 0.000 0.978 164 S CB -0.450 62.763 63.200 0.022 0.000 0.833 164 S HN 0.108 nan 8.310 nan 0.000 0.466 165 V N 1.646 121.546 119.914 -0.024 0.000 2.427 165 V HA -0.048 4.072 4.120 0.000 0.000 0.248 165 V C 1.733 177.764 176.094 -0.105 0.000 1.051 165 V CA 1.680 63.960 62.300 -0.034 0.000 1.048 165 V CB -0.979 30.848 31.823 0.006 0.000 0.666 165 V HN 0.585 nan 8.190 nan 0.000 0.456 166 T N -0.628 113.847 114.554 -0.131 0.000 2.904 166 T HA 0.352 4.702 4.350 0.000 0.000 0.290 166 T C 0.400 174.891 174.700 -0.349 0.000 1.018 166 T CA 0.183 62.174 62.100 -0.182 0.000 1.075 166 T CB 1.076 69.865 68.868 -0.131 0.000 0.986 166 T HN 0.432 nan 8.240 nan 0.000 0.523 167 V N 2.513 122.173 119.914 -0.422 0.000 5.117 167 V HA -0.186 3.934 4.120 0.000 0.000 0.285 167 V C 0.741 176.108 176.094 -1.212 0.000 0.490 167 V CA 1.198 63.053 62.300 -0.743 0.000 0.728 167 V CB -2.297 29.096 31.823 -0.716 0.000 0.597 167 V HN 0.893 nan 8.190 nan 0.000 1.265 168 R N -0.196 119.939 120.500 -0.608 0.000 2.608 168 R HA 0.902 5.242 4.340 0.000 0.000 0.255 168 R C -0.423 175.760 176.300 -0.197 0.000 1.086 168 R CA -0.729 55.150 56.100 -0.369 0.000 1.125 168 R CB 1.267 31.491 30.300 -0.126 0.000 1.193 168 R HN 0.418 nan 8.270 nan 0.000 0.553 169 L N 1.824 123.056 121.223 0.016 0.000 2.622 169 L HA 0.395 4.735 4.340 0.000 0.000 0.258 169 L C -1.214 175.727 176.870 0.119 0.000 0.996 169 L CA -1.126 53.753 54.840 0.064 0.000 0.858 169 L CB 2.280 44.386 42.059 0.079 0.000 1.449 169 L HN 0.579 nan 8.230 nan 0.000 0.411 170 I N 0.133 120.755 120.570 0.087 0.000 2.354 170 I HA 0.599 4.769 4.170 0.000 0.000 0.292 170 I C -2.412 173.753 176.117 0.080 0.000 0.989 170 I CA -1.830 59.523 61.300 0.088 0.000 1.188 170 I CB 0.751 38.789 38.000 0.063 0.000 1.342 170 I HN 0.218 nan 8.210 nan 0.000 0.457 171 P HA 0.369 nan 4.420 nan 0.000 0.281 171 P C -0.829 176.481 177.300 0.016 0.000 1.249 171 P CA -0.461 62.661 63.100 0.037 0.000 0.810 171 P CB 1.447 33.170 31.700 0.039 0.000 1.008 172 A N 4.202 126.997 122.820 -0.043 0.000 2.302 172 A HA 0.516 4.836 4.320 0.000 0.000 0.295 172 A C -1.931 175.620 177.584 -0.056 0.000 1.235 172 A CA -1.455 50.566 52.037 -0.027 0.000 0.876 172 A CB -0.639 18.261 19.000 -0.167 0.000 1.133 172 A HN 0.421 nan 8.150 nan 0.000 0.533 173 P HA 0.307 nan 4.420 nan 0.000 0.274 173 P C -0.349 177.011 177.300 0.100 0.000 1.246 173 P CA -0.316 62.804 63.100 0.034 0.000 0.795 173 P CB 0.840 32.575 31.700 0.057 0.000 1.006 174 R N 0.234 120.785 120.500 0.086 0.000 2.772 174 R HA 0.551 4.891 4.340 0.000 0.000 0.358 174 R C -0.013 176.359 176.300 0.120 0.000 1.143 174 R CA -0.271 55.946 56.100 0.194 0.000 1.153 174 R CB -0.185 30.225 30.300 0.183 0.000 1.329 174 R HN 0.667 nan 8.270 nan 0.000 0.615 175 G N -0.929 107.926 108.800 0.092 0.000 3.453 175 G HA2 0.150 4.110 3.960 0.000 0.000 0.165 175 G HA3 0.150 4.110 3.960 0.000 0.000 0.165 175 G C -1.213 173.733 174.900 0.077 0.000 1.220 175 G CA -0.010 45.144 45.100 0.091 0.000 1.305 175 G HN 0.281 nan 8.290 nan 0.000 0.695 176 S N 0.429 116.166 115.700 0.060 0.000 2.411 176 S HA 0.503 4.973 4.470 0.000 0.000 0.304 176 S C 0.605 175.243 174.600 0.063 0.000 1.098 176 S CA 0.646 58.880 58.200 0.057 0.000 1.068 176 S CB 0.196 63.425 63.200 0.049 0.000 1.032 176 S HN 2.431 nan 8.310 nan 0.000 0.511 177 G N 2.506 111.343 108.800 0.061 0.000 2.828 177 G HA2 0.008 3.968 3.960 0.000 0.000 0.262 177 G HA3 0.008 3.968 3.960 0.000 0.000 0.262 177 G C -0.637 174.300 174.900 0.062 0.000 1.033 177 G CA -0.391 44.746 45.100 0.061 0.000 1.248 177 G HN 1.194 nan 8.290 nan 0.000 0.551 178 I N -0.500 120.091 120.570 0.036 0.000 2.573 178 I HA 0.124 4.294 4.170 0.000 0.000 0.298 178 I C 0.351 176.466 176.117 -0.003 0.000 1.836 178 I CA -1.069 60.243 61.300 0.020 0.000 1.009 178 I CB 1.412 39.425 38.000 0.023 0.000 1.590 178 I HN 0.376 nan 8.210 nan 0.000 0.532 179 V N 4.028 123.926 119.914 -0.027 0.000 2.740 179 V HA 0.283 4.403 4.120 0.000 0.000 0.303 179 V C 1.341 177.401 176.094 -0.057 0.000 1.054 179 V CA 0.521 62.794 62.300 -0.047 0.000 1.106 179 V CB 1.045 32.834 31.823 -0.056 0.000 0.957 179 V HN 0.990 nan 8.190 nan 0.000 0.486 180 A N 3.256 126.022 122.820 -0.089 0.000 1.930 180 A HA 0.083 4.403 4.320 0.000 0.000 0.217 180 A C 1.253 178.776 177.584 -0.102 0.000 1.175 180 A CA 1.728 53.683 52.037 -0.136 0.000 0.627 180 A CB -0.051 18.773 19.000 -0.293 0.000 0.815 180 A HN 0.928 nan 8.150 nan 0.000 0.443 181 S N -1.776 113.874 115.700 -0.083 0.000 2.565 181 S HA 0.562 5.032 4.470 0.000 0.000 0.269 181 S C -3.259 171.311 174.600 -0.050 0.000 1.153 181 S CA -1.345 56.822 58.200 -0.055 0.000 0.835 181 S CB 1.269 64.442 63.200 -0.045 0.000 1.122 181 S HN -0.006 nan 8.310 nan 0.000 0.462 182 P HA 0.543 nan 4.420 nan 0.000 0.271 182 P C -1.485 175.800 177.300 -0.024 0.000 1.216 182 P CA -0.222 62.858 63.100 -0.033 0.000 0.771 182 P CB 0.827 32.511 31.700 -0.026 0.000 0.864 183 A N 2.452 125.258 122.820 -0.023 0.000 2.488 183 A HA 0.572 4.892 4.320 0.000 0.000 0.298 183 A C -1.316 176.259 177.584 -0.014 0.000 1.044 183 A CA -0.574 51.453 52.037 -0.017 0.000 0.693 183 A CB 1.375 20.363 19.000 -0.019 0.000 1.272 183 A HN 0.289 nan 8.150 nan 0.000 0.402 184 V N 2.551 122.459 119.914 -0.010 0.000 2.384 184 V HA 0.534 4.654 4.120 0.000 0.000 0.287 184 V C -0.101 175.986 176.094 -0.012 0.000 1.020 184 V CA -0.397 61.897 62.300 -0.009 0.000 0.850 184 V CB 1.357 33.176 31.823 -0.006 0.000 0.987 184 V HN 0.901 nan 8.190 nan 0.000 0.436 185 K N 3.883 124.274 120.400 -0.015 0.000 2.295 185 K HA 0.825 5.145 4.320 0.000 0.000 0.239 185 K C -0.865 175.722 176.600 -0.022 0.000 0.991 185 K CA -0.790 55.487 56.287 -0.016 0.000 0.845 185 K CB 1.967 34.459 32.500 -0.014 0.000 1.197 185 K HN 0.786 nan 8.250 nan 0.000 0.441 186 K N 0.670 121.055 120.400 -0.026 0.000 2.546 186 K HA 0.646 4.966 4.320 0.000 0.000 0.264 186 K C -1.713 174.867 176.600 -0.034 0.000 0.937 186 K CA -0.972 55.294 56.287 -0.035 0.000 0.833 186 K CB 1.750 34.221 32.500 -0.049 0.000 1.378 186 K HN 0.369 nan 8.250 nan 0.000 0.432 187 L N 4.367 125.566 121.223 -0.039 0.000 2.436 187 L HA 0.540 4.880 4.340 0.000 0.000 0.268 187 L C -0.670 176.172 176.870 -0.047 0.000 0.974 187 L CA -0.604 54.213 54.840 -0.038 0.000 0.826 187 L CB 1.264 43.303 42.059 -0.034 0.000 1.291 187 L HN 0.901 nan 8.230 nan 0.000 0.406 188 L N 2.146 123.342 121.223 -0.046 0.000 7.463 188 L HA -0.266 4.074 4.340 0.000 0.000 0.090 188 L C -0.447 176.379 176.870 -0.073 0.000 1.277 188 L CA 0.518 55.325 54.840 -0.056 0.000 1.534 188 L CB -0.658 41.368 42.059 -0.056 0.000 2.792 188 L HN 0.686 nan 8.230 nan 0.000 1.138 189 Q N 1.216 120.966 119.800 -0.084 0.000 2.571 189 Q HA 0.591 4.931 4.340 0.000 0.000 0.222 189 Q C -0.995 174.951 176.000 -0.090 0.000 1.167 189 Q CA -0.019 55.713 55.803 -0.118 0.000 0.966 189 Q CB 0.955 29.620 28.738 -0.120 0.000 1.274 189 Q HN 0.322 nan 8.270 nan 0.000 0.552 190 L N 1.056 122.233 121.223 -0.077 0.000 2.493 190 L HA 0.630 4.970 4.340 0.000 0.000 0.265 190 L C -1.473 175.388 176.870 -0.014 0.000 0.954 190 L CA -0.445 54.394 54.840 -0.001 0.000 0.844 190 L CB 2.169 44.215 42.059 -0.021 0.000 1.302 190 L HN 0.417 nan 8.230 nan 0.000 0.405 191 A N 3.135 126.011 122.820 0.094 0.000 2.253 191 A HA 0.747 5.067 4.320 0.000 0.000 0.316 191 A C 0.229 177.859 177.584 0.077 0.000 1.327 191 A CA 0.164 52.240 52.037 0.065 0.000 0.917 191 A CB 0.317 19.401 19.000 0.140 0.000 1.162 191 A HN 0.923 nan 8.150 nan 0.000 0.535 192 G N 2.205 111.018 108.800 0.021 0.000 3.205 192 G HA2 0.504 4.464 3.960 0.000 0.000 0.343 192 G HA3 0.504 4.464 3.960 0.000 0.000 0.343 192 G C -0.627 174.274 174.900 0.001 0.000 1.305 192 G CA -0.170 44.932 45.100 0.004 0.000 1.120 192 G HN 0.613 nan 8.290 nan 0.000 0.472 193 V N 2.144 122.066 119.914 0.013 0.000 2.532 193 V HA 0.558 4.678 4.120 0.000 0.000 0.295 193 V C 0.048 176.143 176.094 0.002 0.000 1.041 193 V CA -0.705 61.602 62.300 0.010 0.000 0.926 193 V CB 1.579 33.418 31.823 0.026 0.000 0.992 193 V HN 0.877 nan 8.190 nan 0.000 0.457 194 E N 2.894 123.089 120.200 -0.008 0.000 2.248 194 E HA 0.658 5.008 4.350 0.000 0.000 0.267 194 E C -1.723 174.867 176.600 -0.016 0.000 0.877 194 E CA -0.898 55.492 56.400 -0.017 0.000 0.759 194 E CB 2.545 32.224 29.700 -0.036 0.000 1.182 194 E HN 0.600 nan 8.360 nan 0.000 0.418 195 D N 1.837 122.229 120.400 -0.013 0.000 2.581 195 D HA 0.275 4.915 4.640 0.000 0.000 0.232 195 D C -0.813 175.447 176.300 -0.066 0.000 1.143 195 D CA -0.647 53.332 54.000 -0.035 0.000 0.881 195 D CB 2.651 43.465 40.800 0.023 0.000 1.500 195 D HN 0.306 nan 8.370 nan 0.000 0.458 196 V N 2.107 121.915 119.914 -0.177 0.000 2.348 196 V HA 0.315 4.435 4.120 0.000 0.000 0.270 196 V C -0.605 175.209 176.094 -0.466 0.000 1.037 196 V CA -0.080 62.094 62.300 -0.209 0.000 0.872 196 V CB -0.107 31.603 31.823 -0.188 0.000 1.002 196 V HN 0.569 nan 8.190 nan 0.000 0.464 197 Y N 2.355 122.689 120.300 0.056 0.000 2.327 197 Y HA 0.383 4.933 4.550 0.000 0.000 0.133 197 Y C 1.500 177.461 175.900 0.101 0.000 1.844 197 Y CA 0.505 58.638 58.100 0.054 0.000 1.543 197 Y CB 0.679 39.160 38.460 0.034 0.000 1.194 197 Y HN 0.509 nan 8.280 nan 0.000 0.291 198 T N -1.032 113.713 114.554 0.318 0.000 3.123 198 T HA 0.242 4.592 4.350 0.000 0.000 0.266 198 T C -0.148 174.794 174.700 0.404 0.000 1.170 198 T CA -0.313 61.956 62.100 0.282 0.000 0.978 198 T CB 0.343 69.290 68.868 0.131 0.000 2.402 198 T HN 0.336 nan 8.240 nan 0.000 0.525 199 Q N -0.178 119.855 119.800 0.389 0.000 2.171 199 Q HA 0.579 4.919 4.340 0.000 0.000 0.217 199 Q C -0.989 175.093 176.000 0.136 0.000 0.995 199 Q CA -0.626 55.365 55.803 0.313 0.000 0.979 199 Q CB 1.144 30.092 28.738 0.351 0.000 1.152 199 Q HN 0.628 nan 8.270 nan 0.000 0.525 200 S N -0.101 115.635 115.700 0.060 0.000 2.732 200 S HA 0.597 5.067 4.470 0.000 0.000 0.293 200 S C -1.339 173.270 174.600 0.015 0.000 1.159 200 S CA -0.883 57.332 58.200 0.024 0.000 0.847 200 S CB 1.279 64.475 63.200 -0.008 0.000 1.169 200 S HN 0.635 nan 8.310 nan 0.000 0.501 201 N N -0.359 118.344 118.700 0.006 0.000 2.571 201 N HA 0.772 5.512 4.740 0.000 0.000 0.273 201 N C 0.312 175.821 175.510 -0.001 0.000 1.340 201 N CA 0.192 53.245 53.050 0.006 0.000 0.789 201 N CB 1.218 39.708 38.487 0.005 0.000 1.514 201 N HN 0.981 nan 8.380 nan 0.000 0.499 202 G N 0.853 109.656 108.800 0.006 0.000 2.525 202 G HA2 -0.336 3.624 3.960 0.000 0.000 0.248 202 G HA3 -0.336 3.624 3.960 0.000 0.000 0.248 202 G C 0.586 175.505 174.900 0.032 0.000 1.238 202 G CA 0.625 45.727 45.100 0.004 0.000 0.926 202 G HN 0.522 nan 8.290 nan 0.000 0.574 203 K N -0.784 119.620 120.400 0.007 0.000 2.057 203 K HA 0.053 4.373 4.320 0.000 0.000 0.207 203 K C 2.798 179.476 176.600 0.131 0.000 1.049 203 K CA 2.095 58.430 56.287 0.080 0.000 0.931 203 K CB -0.749 31.585 32.500 -0.277 0.000 0.714 203 K HN 0.536 nan 8.250 nan 0.000 0.440 204 T N 0.538 115.094 114.554 0.003 0.000 2.995 204 T HA -0.083 4.267 4.350 0.000 0.000 0.269 204 T C 1.770 176.468 174.700 -0.003 0.000 1.091 204 T CA 1.074 63.174 62.100 -0.000 0.000 1.128 204 T CB -0.103 68.733 68.868 -0.053 0.000 0.891 204 T HN 0.350 nan 8.240 nan 0.000 0.492 205 R N -0.033 120.468 120.500 0.002 0.000 2.075 205 R HA -0.040 4.300 4.340 0.000 0.000 0.232 205 R C 2.155 178.445 176.300 -0.018 0.000 1.126 205 R CA 1.952 58.039 56.100 -0.022 0.000 0.963 205 R CB -1.095 29.196 30.300 -0.016 0.000 0.858 205 R HN 0.202 nan 8.270 nan 0.000 0.435 206 T N 2.098 116.672 114.554 0.033 0.000 2.821 206 T HA -0.078 4.272 4.350 0.000 0.000 0.267 206 T C 1.818 176.540 174.700 0.038 0.000 1.046 206 T CA 1.303 63.426 62.100 0.037 0.000 1.139 206 T CB -0.197 68.713 68.868 0.071 0.000 0.871 206 T HN 0.292 nan 8.240 nan 0.000 0.454 207 L N 1.368 122.634 121.223 0.072 0.000 2.046 207 L HA -0.145 4.195 4.340 0.000 0.000 0.208 207 L C 2.816 179.650 176.870 -0.059 0.000 1.077 207 L CA 1.948 56.831 54.840 0.071 0.000 0.747 207 L CB -0.439 41.676 42.059 0.094 0.000 0.896 207 L HN 0.410 nan 8.230 nan 0.000 0.432 208 E N -0.112 120.030 120.200 -0.096 0.000 2.077 208 E HA -0.273 4.077 4.350 0.000 0.000 0.193 208 E C 1.594 178.133 176.600 -0.101 0.000 0.989 208 E CA 1.857 58.178 56.400 -0.133 0.000 0.800 208 E CB -0.642 28.968 29.700 -0.150 0.000 0.746 208 E HN 0.706 nan 8.360 nan 0.000 0.452 209 N N 0.165 118.817 118.700 -0.081 0.000 2.120 209 N HA -0.149 4.591 4.740 0.000 0.000 0.188 209 N C 1.935 177.437 175.510 -0.013 0.000 1.024 209 N CA 1.676 54.687 53.050 -0.065 0.000 0.852 209 N CB -0.336 38.119 38.487 -0.053 0.000 1.003 209 N HN 0.118 nan 8.380 nan 0.000 0.424 210 T N 0.800 115.367 114.554 0.021 0.000 2.904 210 T HA 0.075 4.425 4.350 0.000 0.000 0.267 210 T C 1.664 176.434 174.700 0.117 0.000 1.059 210 T CA 0.298 62.438 62.100 0.068 0.000 1.137 210 T CB -0.179 68.731 68.868 0.070 0.000 0.879 210 T HN 0.173 nan 8.240 nan 0.000 0.467 211 L N 0.444 121.732 121.223 0.108 0.000 2.265 211 L HA 0.030 4.370 4.340 0.000 0.000 0.215 211 L C 1.376 178.287 176.870 0.069 0.000 1.117 211 L CA 1.574 56.480 54.840 0.110 0.000 0.782 211 L CB -0.177 41.845 42.059 -0.062 0.000 0.914 211 L HN 0.357 nan 8.230 nan 0.000 0.441 212 K N -0.993 119.428 120.400 0.035 0.000 3.365 212 K HA -0.126 4.194 4.320 0.000 0.000 0.291 212 K C -0.401 176.205 176.600 0.010 0.000 1.295 212 K CA 0.358 56.663 56.287 0.030 0.000 0.851 212 K CB -1.449 31.084 32.500 0.054 0.000 1.406 212 K HN 0.390 nan 8.250 nan 0.000 0.506 213 A N -0.114 122.691 122.820 -0.025 0.000 2.317 213 A HA 0.789 5.109 4.320 0.000 0.000 0.327 213 A C 0.857 178.377 177.584 -0.107 0.000 1.178 213 A CA 0.139 52.147 52.037 -0.047 0.000 0.817 213 A CB 1.507 20.470 19.000 -0.061 0.000 1.189 213 A HN 0.444 nan 8.150 nan 0.000 0.489 214 A N 1.669 124.419 122.820 -0.117 0.000 1.942 214 A HA 0.591 4.911 4.320 0.000 0.000 0.209 214 A C -0.023 177.054 177.584 -0.845 0.000 1.214 214 A CA 0.696 52.531 52.037 -0.337 0.000 0.686 214 A CB 0.091 19.047 19.000 -0.073 0.000 0.871 214 A HN 0.700 nan 8.150 nan 0.000 0.460 215 F N -0.189 119.763 119.950 0.005 0.000 2.553 215 F HA 0.579 5.106 4.527 -0.000 0.000 0.335 215 F C -0.790 175.006 175.800 -0.006 0.000 1.148 215 F CA -0.733 57.271 58.000 0.007 0.000 0.963 215 F CB 2.372 41.384 39.000 0.020 0.000 1.217 215 F HN -0.135 nan 8.300 nan 0.000 0.441 216 V N 2.356 122.299 119.914 0.049 0.000 2.733 216 V HA 0.767 4.887 4.120 0.000 0.000 0.306 216 V C -0.645 175.482 176.094 0.055 0.000 1.084 216 V CA -1.121 61.196 62.300 0.028 0.000 0.905 216 V CB 1.899 33.701 31.823 -0.035 0.000 1.010 216 V HN 0.798 nan 8.190 nan 0.000 0.424 217 A N 5.622 128.492 122.820 0.084 0.000 2.273 217 A HA 0.819 5.139 4.320 0.000 0.000 0.320 217 A C -0.616 177.002 177.584 0.056 0.000 1.358 217 A CA -0.307 51.786 52.037 0.093 0.000 0.910 217 A CB 0.322 19.416 19.000 0.157 0.000 1.159 217 A HN 0.985 nan 8.150 nan 0.000 0.526 218 I N 2.790 123.374 120.570 0.023 0.000 2.355 218 I HA 0.646 4.816 4.170 0.000 0.000 0.288 218 I C 0.334 176.455 176.117 0.006 0.000 0.999 218 I CA -0.541 60.761 61.300 0.003 0.000 1.163 218 I CB 1.364 39.348 38.000 -0.027 0.000 1.316 218 I HN 0.544 nan 8.210 nan 0.000 0.454 219 G N 5.596 114.405 108.800 0.015 0.000 2.696 219 G HA2 0.276 4.236 3.960 0.000 0.000 0.329 219 G HA3 0.276 4.236 3.960 0.000 0.000 0.329 219 G C -0.731 174.178 174.900 0.014 0.000 0.973 219 G CA -0.550 44.559 45.100 0.015 0.000 1.257 219 G HN 0.782 nan 8.290 nan 0.000 0.456 220 N N 1.676 120.376 118.700 -0.000 0.000 2.439 220 N HA 0.432 5.172 4.740 0.000 0.000 0.249 220 N C 0.128 175.639 175.510 0.001 0.000 1.003 220 N CA -0.148 52.903 53.050 0.002 0.000 0.942 220 N CB 1.833 40.301 38.487 -0.031 0.000 1.115 220 N HN 0.373 nan 8.380 nan 0.000 0.505 221 T N 1.004 115.580 114.554 0.036 0.000 2.883 221 T HA 0.365 4.715 4.350 0.000 0.000 0.284 221 T C -0.576 174.159 174.700 0.058 0.000 1.041 221 T CA -0.032 62.033 62.100 -0.058 0.000 1.007 221 T CB 0.382 69.128 68.868 -0.202 0.000 1.220 221 T HN 0.658 nan 8.240 nan 0.000 0.552 222 Y N -1.682 118.612 120.300 -0.011 0.000 4.911 222 Y HA -0.030 4.520 4.550 -0.000 0.000 0.278 222 Y C 0.327 176.196 175.900 -0.051 0.000 0.869 222 Y CA 0.774 58.860 58.100 -0.023 0.000 1.736 222 Y CB -1.511 36.925 38.460 -0.039 0.000 1.151 222 Y HN 0.996 nan 8.280 nan 0.000 0.489 223 G N -0.810 108.007 108.800 0.029 0.000 2.617 223 G HA2 0.450 4.410 3.960 0.000 0.000 0.305 223 G HA3 0.450 4.410 3.960 0.000 0.000 0.305 223 G C 0.188 175.101 174.900 0.022 0.000 1.436 223 G CA -0.366 44.695 45.100 -0.065 0.000 1.036 223 G HN 0.160 nan 8.290 nan 0.000 0.589 224 F N 2.682 122.596 119.950 -0.059 0.000 2.036 224 F HA 0.127 4.654 4.527 -0.000 0.000 0.303 224 F C 1.380 177.116 175.800 -0.107 0.000 1.294 224 F CA 0.312 58.267 58.000 -0.076 0.000 1.210 224 F CB -1.608 37.358 39.000 -0.057 0.000 0.937 224 F HN 0.344 nan 8.300 nan 0.000 0.538 225 L N 0.036 121.294 121.223 0.058 0.000 2.444 225 L HA 0.200 4.540 4.340 0.000 0.000 0.251 225 L C 1.827 178.592 176.870 -0.175 0.000 1.247 225 L CA 0.763 55.582 54.840 -0.034 0.000 0.825 225 L CB -0.447 41.605 42.059 -0.011 0.000 1.129 225 L HN 0.639 nan 8.230 nan 0.000 0.527 226 T N -4.537 109.878 114.554 -0.231 0.000 3.046 226 T HA 0.181 4.531 4.350 0.000 0.000 0.242 226 T C -0.948 173.498 174.700 -0.422 0.000 1.018 226 T CA 0.291 62.068 62.100 -0.539 0.000 1.131 226 T CB -0.954 67.525 68.868 -0.648 0.000 0.904 226 T HN 0.516 nan 8.240 nan 0.000 0.459 227 P HA 0.004 nan 4.420 nan 0.000 0.221 227 P C 1.209 178.550 177.300 0.068 0.000 1.150 227 P CA 1.050 64.268 63.100 0.197 0.000 0.800 227 P CB -0.148 31.642 31.700 0.150 0.000 0.787 228 N N -0.366 118.308 118.700 -0.043 0.000 2.171 228 N HA -0.106 4.634 4.740 0.000 0.000 0.184 228 N C 1.666 177.126 175.510 -0.083 0.000 1.021 228 N CA 0.535 53.551 53.050 -0.057 0.000 0.854 228 N CB -0.973 37.462 38.487 -0.087 0.000 0.994 228 N HN -0.086 nan 8.380 nan 0.000 0.426 229 L N -0.262 120.856 121.223 -0.175 0.000 2.046 229 L HA -0.052 4.288 4.340 0.000 0.000 0.208 229 L C 1.749 178.537 176.870 -0.136 0.000 1.077 229 L CA 1.452 56.165 54.840 -0.211 0.000 0.747 229 L CB -0.830 41.001 42.059 -0.380 0.000 0.896 229 L HN 0.302 nan 8.230 nan 0.000 0.432 230 W N -0.324 120.961 121.300 -0.025 0.000 2.388 230 W HA -0.025 4.635 4.660 0.000 0.000 0.294 230 W C 2.578 179.061 176.519 -0.060 0.000 1.212 230 W CA 1.236 58.572 57.345 -0.014 0.000 1.271 230 W CB -1.195 28.261 29.460 -0.007 0.000 1.126 230 W HN 0.368 nan 8.180 nan 0.000 0.535 231 A N 0.136 123.030 122.820 0.123 0.000 1.933 231 A HA -0.206 4.114 4.320 0.000 0.000 0.218 231 A C 2.043 179.591 177.584 -0.061 0.000 1.175 231 A CA 1.785 53.817 52.037 -0.009 0.000 0.628 231 A CB -0.681 18.317 19.000 -0.004 0.000 0.814 231 A HN 0.225 nan 8.150 nan 0.000 0.444 232 E N -0.226 119.953 120.200 -0.035 0.000 2.047 232 E HA -0.199 4.151 4.350 0.000 0.000 0.191 232 E C 2.026 178.599 176.600 -0.044 0.000 0.987 232 E CA 1.193 57.566 56.400 -0.045 0.000 0.799 232 E CB -0.257 29.416 29.700 -0.045 0.000 0.752 232 E HN 0.612 nan 8.360 nan 0.000 0.449 233 Q N -0.360 119.432 119.800 -0.012 0.000 2.124 233 Q HA -0.097 4.243 4.340 0.000 0.000 0.202 233 Q C -0.544 175.491 176.000 0.059 0.000 0.977 233 Q CA 1.542 57.344 55.803 -0.001 0.000 0.850 233 Q CB -1.295 27.436 28.738 -0.012 0.000 0.901 233 Q HN 0.373 nan 8.270 nan 0.000 0.429 234 P HA -0.116 nan 4.420 nan 0.000 0.218 234 P C 1.381 178.657 177.300 -0.040 0.000 1.149 234 P CA 0.851 63.942 63.100 -0.015 0.000 0.817 234 P CB -0.089 31.072 31.700 -0.898 0.000 0.785 235 L N -0.463 120.711 121.223 -0.081 0.000 2.093 235 L HA -0.046 4.294 4.340 0.000 0.000 0.208 235 L C -0.419 176.467 176.870 0.026 0.000 1.085 235 L CA 2.317 57.152 54.840 -0.009 0.000 0.755 235 L CB -2.882 39.164 42.059 -0.021 0.000 0.904 235 L HN 0.130 nan 8.230 nan 0.000 0.435 236 P HA -0.054 nan 4.420 nan 0.000 0.218 236 P C 1.688 179.006 177.300 0.029 0.000 1.152 236 P CA 0.857 63.962 63.100 0.009 0.000 0.826 236 P CB 0.004 31.695 31.700 -0.015 0.000 0.790 237 V N -0.235 119.713 119.914 0.056 0.000 3.590 237 V HA 0.003 4.123 4.120 0.000 0.000 0.272 237 V C 2.164 178.363 176.094 0.173 0.000 1.233 237 V CA 1.701 64.064 62.300 0.106 0.000 1.182 237 V CB -1.289 30.605 31.823 0.119 0.000 0.901 237 V HN 0.287 nan 8.190 nan 0.000 0.485 238 S N -0.184 115.610 115.700 0.156 0.000 3.792 238 S HA 0.208 4.678 4.470 0.000 0.000 0.229 238 S C -2.218 172.447 174.600 0.109 0.000 1.118 238 S CA 0.077 58.386 58.200 0.182 0.000 0.877 238 S CB 0.303 63.699 63.200 0.327 0.000 1.077 238 S HN 0.431 nan 8.310 nan 0.000 0.546 239 P HA 0.318 nan 4.420 nan 0.000 0.274 239 P C -0.608 176.706 177.300 0.024 0.000 1.470 239 P CA -0.148 62.983 63.100 0.052 0.000 1.001 239 P CB -0.002 31.731 31.700 0.053 0.000 1.332 240 L N 1.899 123.124 121.223 0.002 0.000 2.326 240 L HA 0.755 5.095 4.340 0.000 0.000 0.278 240 L C -0.784 176.070 176.870 -0.027 0.000 1.092 240 L CA -0.516 54.305 54.840 -0.031 0.000 0.810 240 L CB 0.731 42.741 42.059 -0.082 0.000 1.153 240 L HN 0.171 nan 8.230 nan 0.000 0.439 241 D N 3.052 123.439 120.400 -0.022 0.000 2.115 241 D HA 0.576 5.216 4.640 0.000 0.000 0.161 241 D C -0.815 175.489 176.300 0.007 0.000 1.181 241 D CA -0.419 53.576 54.000 -0.009 0.000 0.868 241 D CB 0.785 41.586 40.800 0.001 0.000 2.440 241 D HN 0.755 nan 8.370 nan 0.000 0.502 242 I N 0.281 120.864 120.570 0.022 0.000 2.147 242 I HA 0.288 4.458 4.170 0.000 0.000 0.313 242 I C -1.026 175.148 176.117 0.094 0.000 2.613 242 I CA -0.856 60.479 61.300 0.059 0.000 0.990 242 I CB 0.246 38.267 38.000 0.036 0.000 1.929 242 I HN 0.359 nan 8.210 nan 0.000 0.674 243 Y N 1.809 122.101 120.300 -0.012 0.000 2.737 243 Y HA -0.080 4.470 4.550 0.000 0.000 0.350 243 Y C 2.330 178.242 175.900 0.021 0.000 0.728 243 Y CA 2.312 60.414 58.100 0.004 0.000 1.450 243 Y CB -0.763 37.701 38.460 0.008 0.000 1.258 243 Y HN 0.618 nan 8.280 nan 0.000 0.706 244 S N 0.261 115.850 115.700 -0.186 0.000 2.654 244 S HA -0.414 4.056 4.470 0.000 0.000 0.329 244 S C 1.413 175.876 174.600 -0.228 0.000 1.311 244 S CA 2.161 60.185 58.200 -0.293 0.000 1.122 244 S CB -1.207 62.000 63.200 0.012 0.000 1.159 244 S HN 0.670 nan 8.310 nan 0.000 0.443 245 D N 0.699 121.053 120.400 -0.075 0.000 2.149 245 D HA -0.085 4.555 4.640 0.000 0.000 0.198 245 D C 1.994 178.238 176.300 -0.092 0.000 0.990 245 D CA 1.055 55.039 54.000 -0.027 0.000 0.839 245 D CB -0.258 40.536 40.800 -0.011 0.000 0.948 245 D HN 0.317 nan 8.370 nan 0.000 0.460 246 E N 0.328 120.437 120.200 -0.151 0.000 2.077 246 E HA -0.133 4.217 4.350 0.000 0.000 0.193 246 E C 2.030 178.531 176.600 -0.166 0.000 0.989 246 E CA 0.982 57.311 56.400 -0.118 0.000 0.800 246 E CB -0.163 29.520 29.700 -0.029 0.000 0.746 246 E HN 0.261 nan 8.360 nan 0.000 0.452 247 A N 0.253 122.854 122.820 -0.364 0.000 1.930 247 A HA -0.087 4.233 4.320 0.000 0.000 0.217 247 A C 2.341 179.839 177.584 -0.144 0.000 1.175 247 A CA 1.589 53.454 52.037 -0.287 0.000 0.627 247 A CB -0.297 18.429 19.000 -0.457 0.000 0.815 247 A HN 0.195 nan 8.150 nan 0.000 0.443 248 S N 0.016 115.639 115.700 -0.129 0.000 2.561 248 S HA 0.216 4.686 4.470 0.000 0.000 0.225 248 S C 1.978 176.551 174.600 -0.046 0.000 0.977 248 S CA 0.569 58.728 58.200 -0.068 0.000 0.926 248 S CB -0.178 63.001 63.200 -0.034 0.000 0.769 248 S HN 0.742 nan 8.310 nan 0.000 0.533 249 A N 1.594 124.384 122.820 -0.050 0.000 1.883 249 A HA -0.118 4.202 4.320 0.000 0.000 0.217 249 A C 1.324 178.887 177.584 -0.034 0.000 1.186 249 A CA 0.837 52.851 52.037 -0.038 0.000 0.624 249 A CB -0.491 18.486 19.000 -0.038 0.000 0.822 249 A HN 0.517 nan 8.150 nan 0.000 0.444 250 Q N 0.197 119.977 119.800 -0.032 0.000 2.242 250 Q HA 0.280 4.620 4.340 0.000 0.000 0.284 250 Q C -0.501 175.485 176.000 -0.024 0.000 1.130 250 Q CA 0.756 56.544 55.803 -0.026 0.000 0.940 250 Q CB -0.126 28.600 28.738 -0.020 0.000 1.146 250 Q HN 0.437 nan 8.270 nan 0.000 0.388 251 K N 2.514 122.901 120.400 -0.022 0.000 4.586 251 K HA 0.112 4.432 4.320 0.000 0.000 0.588 251 K C -2.113 174.476 176.600 -0.019 0.000 1.138 251 K CA -0.622 55.653 56.287 -0.019 0.000 0.957 251 K CB 0.487 32.973 32.500 -0.024 0.000 1.322 251 K HN 0.438 nan 8.250 nan 0.000 0.567 252 K N 1.163 121.556 120.400 -0.011 0.000 2.556 252 K HA 0.659 4.979 4.320 0.000 0.000 0.289 252 K C -1.586 175.021 176.600 0.010 0.000 1.040 252 K CA -0.530 55.757 56.287 -0.001 0.000 0.894 252 K CB 1.189 33.693 32.500 0.006 0.000 1.547 252 K HN 0.703 nan 8.250 nan 0.000 0.417 253 R N -0.865 119.659 120.500 0.040 0.000 4.220 253 R HA -0.137 4.203 4.340 0.000 0.000 0.314 253 R C -0.973 175.394 176.300 0.113 0.000 0.248 253 R CA 0.108 56.252 56.100 0.073 0.000 1.043 253 R CB -1.490 28.831 30.300 0.035 0.000 1.220 253 R HN 0.593 nan 8.270 nan 0.000 0.440 254 F N 0.000 119.920 119.950 -0.050 0.000 2.286 254 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 254 F CA 0.000 57.972 58.000 -0.046 0.000 1.383 254 F CB 0.000 38.967 39.000 -0.055 0.000 1.145 254 F HN 0.000 nan 8.300 nan 0.000 0.574