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_N 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 -0.005 0.000 1.055 4 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 4 S CB 0.000 63.169 63.200 -0.052 0.000 0.593 5 D N 1.198 121.601 120.400 0.004 0.000 2.346 5 D HA 0.182 4.822 4.640 0.000 0.000 0.206 5 D C 0.833 177.151 176.300 0.030 0.000 1.001 5 D CA 1.375 55.385 54.000 0.016 0.000 0.871 5 D CB 0.663 41.473 40.800 0.017 0.000 0.943 5 D HN 0.617 nan 8.370 nan 0.000 0.518 6 V N -2.383 117.547 119.914 0.026 0.000 2.914 6 V HA 0.385 4.505 4.120 0.000 0.000 0.314 6 V C 0.834 176.962 176.094 0.056 0.000 1.084 6 V CA -1.054 61.279 62.300 0.055 0.000 0.963 6 V CB 1.723 33.572 31.823 0.044 0.000 1.025 6 V HN -0.082 nan 8.190 nan 0.000 0.432 7 F N 0.973 120.882 119.950 -0.068 0.000 2.186 7 F HA -0.037 4.491 4.527 0.000 0.000 0.299 7 F C 1.945 177.547 175.800 -0.329 0.000 1.090 7 F CA 2.370 60.250 58.000 -0.201 0.000 1.307 7 F CB 0.229 39.080 39.000 -0.248 0.000 1.019 7 F HN 0.838 nan 8.300 nan 0.000 0.489 8 H N -1.250 117.722 119.070 -0.163 0.000 2.481 8 H HA 0.200 4.756 4.556 0.000 0.000 0.291 8 H C 1.977 177.196 175.328 -0.183 0.000 1.009 8 H CA 0.846 56.752 56.048 -0.237 0.000 1.282 8 H CB -0.105 29.537 29.762 -0.200 0.000 1.457 8 H HN 0.109 nan 8.280 nan 0.000 0.525 9 L N -0.119 121.070 121.223 -0.056 0.000 2.313 9 L HA 0.126 4.466 4.340 0.000 0.000 0.214 9 L C 0.947 177.883 176.870 0.110 0.000 1.119 9 L CA 0.680 55.530 54.840 0.018 0.000 0.809 9 L CB -0.424 41.617 42.059 -0.029 0.000 0.933 9 L HN 0.528 nan 8.230 nan 0.000 0.449 10 G N 1.587 110.356 108.800 -0.052 0.000 2.338 10 G HA2 -0.270 3.691 3.960 0.000 0.000 0.296 10 G HA3 -0.270 3.691 3.960 0.000 0.000 0.296 10 G C -0.233 174.698 174.900 0.051 0.000 1.040 10 G CA 0.167 45.226 45.100 -0.069 0.000 1.004 10 G HN 0.267 nan 8.290 nan 0.000 0.509 11 L N -0.417 120.821 121.223 0.025 0.000 2.333 11 L HA 0.889 5.229 4.340 0.000 0.000 0.263 11 L C 0.631 177.510 176.870 0.015 0.000 1.014 11 L CA -0.636 54.222 54.840 0.029 0.000 0.820 11 L CB 2.492 44.573 42.059 0.037 0.000 1.352 11 L HN 0.374 nan 8.230 nan 0.000 0.421 12 T N -3.414 111.148 114.554 0.012 0.000 2.908 12 T HA 0.301 4.651 4.350 0.000 0.000 0.290 12 T C 0.545 175.251 174.700 0.009 0.000 1.034 12 T CA -0.846 61.259 62.100 0.009 0.000 1.010 12 T CB 2.066 70.936 68.868 0.004 0.000 1.068 12 T HN 0.640 nan 8.240 nan 0.000 0.481 13 K N 1.039 121.445 120.400 0.009 0.000 2.160 13 K HA -0.205 4.115 4.320 0.000 0.000 0.206 13 K C 2.013 178.616 176.600 0.004 0.000 1.047 13 K CA 1.579 57.871 56.287 0.008 0.000 0.930 13 K CB -0.185 32.320 32.500 0.009 0.000 0.720 13 K HN 0.710 nan 8.250 nan 0.000 0.450 14 N N 0.342 119.043 118.700 0.002 0.000 2.309 14 N HA -0.140 4.600 4.740 0.000 0.000 0.182 14 N C 0.811 176.318 175.510 -0.004 0.000 1.018 14 N CA 0.941 53.990 53.050 -0.002 0.000 0.876 14 N CB 0.093 38.578 38.487 -0.003 0.000 0.972 14 N HN 0.233 nan 8.380 nan 0.000 0.434 15 D N 0.719 121.117 120.400 -0.003 0.000 2.178 15 D HA -0.103 4.537 4.640 0.000 0.000 0.202 15 D C 1.805 178.102 176.300 -0.005 0.000 0.974 15 D CA 0.577 54.573 54.000 -0.008 0.000 0.841 15 D CB 0.063 40.860 40.800 -0.005 0.000 0.953 15 D HN 0.258 nan 8.370 nan 0.000 0.478 16 L N 0.097 121.319 121.223 -0.001 0.000 2.240 16 L HA -0.003 4.337 4.340 0.000 0.000 0.211 16 L C 0.831 177.699 176.870 -0.004 0.000 1.106 16 L CA 0.701 55.541 54.840 -0.001 0.000 0.793 16 L CB -0.381 41.677 42.059 -0.002 0.000 0.927 16 L HN -0.012 nan 8.230 nan 0.000 0.446 17 Q N -0.500 119.297 119.800 -0.005 0.000 2.468 17 Q HA -0.248 4.092 4.340 0.000 0.000 0.289 17 Q C 1.003 176.999 176.000 -0.006 0.000 1.299 17 Q CA 0.372 56.172 55.803 -0.005 0.000 0.838 17 Q CB -1.654 27.081 28.738 -0.005 0.000 1.195 17 Q HN 0.619 nan 8.270 nan 0.000 0.456 18 G N -2.296 106.499 108.800 -0.008 0.000 2.143 18 G HA2 -0.251 3.709 3.960 0.000 0.000 0.249 18 G HA3 -0.251 3.709 3.960 0.000 0.000 0.249 18 G C 0.258 175.147 174.900 -0.017 0.000 0.981 18 G CA 0.171 45.265 45.100 -0.010 0.000 0.665 18 G HN 1.172 nan 8.290 nan 0.000 0.528 19 A N -0.021 122.787 122.820 -0.020 0.000 2.531 19 A HA 0.606 4.926 4.320 0.000 0.000 0.236 19 A C 1.484 179.037 177.584 -0.052 0.000 1.062 19 A CA 1.744 53.762 52.037 -0.032 0.000 0.760 19 A CB 0.258 19.241 19.000 -0.028 0.000 0.995 19 A HN 1.556 nan 8.150 nan 0.000 0.501 20 T N 0.012 114.523 114.554 -0.071 0.000 3.016 20 T HA 0.361 4.711 4.350 0.000 0.000 0.271 20 T C 0.146 174.741 174.700 -0.175 0.000 0.968 20 T CA 0.052 62.091 62.100 -0.103 0.000 0.891 20 T CB -0.367 68.460 68.868 -0.069 0.000 1.149 20 T HN 0.499 nan 8.240 nan 0.000 0.524 21 L N 1.790 122.919 121.223 -0.157 0.000 2.346 21 L HA 0.861 5.201 4.340 0.000 0.000 0.276 21 L C -1.333 175.423 176.870 -0.190 0.000 1.006 21 L CA -0.950 53.774 54.840 -0.193 0.000 0.817 21 L CB 1.747 43.740 42.059 -0.110 0.000 1.272 21 L HN 0.221 nan 8.230 nan 0.000 0.421 22 A N 5.906 128.572 122.820 -0.258 0.000 2.359 22 A HA 0.650 4.970 4.320 0.000 0.000 0.303 22 A C -0.909 176.654 177.584 -0.035 0.000 1.066 22 A CA -0.525 51.429 52.037 -0.138 0.000 0.730 22 A CB 0.917 19.823 19.000 -0.157 0.000 1.211 22 A HN 0.669 nan 8.150 nan 0.000 0.439 23 I N 2.841 123.416 120.570 0.010 0.000 2.371 23 I HA 0.325 4.495 4.170 0.000 0.000 0.290 23 I C -0.077 176.083 176.117 0.072 0.000 1.028 23 I CA -0.484 60.838 61.300 0.037 0.000 1.345 23 I CB 1.559 39.570 38.000 0.019 0.000 1.407 23 I HN 0.462 nan 8.210 nan 0.000 0.501 24 V N 5.800 125.771 119.914 0.094 0.000 2.276 24 V HA 0.479 4.599 4.120 0.000 0.000 0.268 24 V C -2.481 173.659 176.094 0.076 0.000 1.032 24 V CA -1.917 60.451 62.300 0.114 0.000 0.810 24 V CB 0.346 32.272 31.823 0.172 0.000 1.060 24 V HN 0.464 nan 8.190 nan 0.000 0.446 25 P HA 0.317 nan 4.420 nan 0.000 0.274 25 P C 0.878 178.199 177.300 0.036 0.000 1.256 25 P CA 0.330 63.449 63.100 0.032 0.000 0.795 25 P CB 1.768 33.475 31.700 0.011 0.000 1.038 26 G N -0.431 108.380 108.800 0.018 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 0.224 175.118 174.900 -0.010 0.000 1.168 26 G CA 0.374 45.480 45.100 0.010 0.000 0.820 26 G HN 0.518 nan 8.290 nan 0.000 0.544 27 D N 0.708 121.098 120.400 -0.017 0.000 2.312 27 D HA 0.271 4.911 4.640 0.000 0.000 0.252 27 D C -1.457 174.828 176.300 -0.025 0.000 1.150 27 D CA -2.333 51.648 54.000 -0.031 0.000 0.870 27 D CB 1.947 42.727 40.800 -0.034 0.000 1.153 27 D HN -0.029 nan 8.370 nan 0.000 0.457 28 P HA -0.051 nan 4.420 nan 0.000 0.222 28 P C 0.463 177.753 177.300 -0.017 0.000 1.147 28 P CA 0.683 63.779 63.100 -0.007 0.000 0.790 28 P CB 0.347 32.038 31.700 -0.014 0.000 0.780 29 D N -0.928 119.452 120.400 -0.033 0.000 2.269 29 D HA -0.074 4.566 4.640 0.000 0.000 0.208 29 D C 1.850 178.103 176.300 -0.079 0.000 0.963 29 D CA 0.632 54.604 54.000 -0.047 0.000 0.864 29 D CB -0.203 40.573 40.800 -0.040 0.000 0.936 29 D HN 0.195 nan 8.370 nan 0.000 0.505 30 R N 0.716 121.174 120.500 -0.071 0.000 2.307 30 R HA -0.010 4.330 4.340 0.000 0.000 0.199 30 R C 1.928 178.149 176.300 -0.132 0.000 1.000 30 R CA 0.067 56.115 56.100 -0.086 0.000 1.023 30 R CB 0.199 30.468 30.300 -0.053 0.000 0.908 30 R HN -0.024 nan 8.270 nan 0.000 0.473 31 V N 0.723 120.550 119.914 -0.146 0.000 2.237 31 V HA -0.254 3.866 4.120 0.000 0.000 0.245 31 V C 2.316 178.117 176.094 -0.488 0.000 1.046 31 V CA 2.125 64.302 62.300 -0.205 0.000 1.007 31 V CB -0.535 31.241 31.823 -0.079 0.000 0.638 31 V HN 0.437 nan 8.190 nan 0.000 0.445 32 E N 0.393 120.141 120.200 -0.755 0.000 2.058 32 E HA -0.323 4.027 4.350 0.000 0.000 0.194 32 E C 2.248 178.473 176.600 -0.625 0.000 0.997 32 E CA 1.719 57.401 56.400 -1.197 0.000 0.801 32 E CB -0.077 29.023 29.700 -1.000 0.000 0.746 32 E HN 0.418 nan 8.360 nan 0.000 0.450 33 K N 0.488 120.667 120.400 -0.367 0.000 2.077 33 K HA -0.179 4.141 4.320 0.000 0.000 0.213 33 K C 2.025 178.516 176.600 -0.182 0.000 1.051 33 K CA 1.805 57.962 56.287 -0.218 0.000 0.929 33 K CB -0.285 32.127 32.500 -0.146 0.000 0.715 33 K HN 0.246 nan 8.250 nan 0.000 0.451 34 I N -0.595 119.864 120.570 -0.185 0.000 2.277 34 I HA -0.200 3.970 4.170 0.000 0.000 0.243 34 I C 2.170 178.212 176.117 -0.124 0.000 1.094 34 I CA 1.033 62.260 61.300 -0.122 0.000 1.393 34 I CB -0.302 37.646 38.000 -0.086 0.000 1.078 34 I HN 0.153 nan 8.210 nan 0.000 0.417 35 A N 0.831 123.536 122.820 -0.193 0.000 1.948 35 A HA -0.247 4.073 4.320 0.000 0.000 0.220 35 A C 2.496 180.033 177.584 -0.078 0.000 1.177 35 A CA 2.001 53.971 52.037 -0.111 0.000 0.636 35 A CB -0.928 17.987 19.000 -0.140 0.000 0.815 35 A HN 0.449 nan 8.150 nan 0.000 0.449 36 A N -0.554 122.175 122.820 -0.153 0.000 2.019 36 A HA -0.024 4.296 4.320 0.000 0.000 0.219 36 A C 1.908 179.467 177.584 -0.042 0.000 1.164 36 A CA 1.330 53.315 52.037 -0.086 0.000 0.644 36 A CB -0.446 18.483 19.000 -0.119 0.000 0.805 36 A HN 0.440 nan 8.150 nan 0.000 0.449 37 L N -1.161 120.034 121.223 -0.047 0.000 2.549 37 L HA 0.010 4.350 4.340 0.000 0.000 0.229 37 L C 0.899 177.763 176.870 -0.010 0.000 1.158 37 L CA 0.832 55.657 54.840 -0.027 0.000 0.842 37 L CB -0.798 41.244 42.059 -0.028 0.000 0.952 37 L HN 0.517 nan 8.230 nan 0.000 0.452 38 M N -1.676 117.923 119.600 -0.001 0.000 2.821 38 M HA 0.333 4.813 4.480 0.000 0.000 0.294 38 M C -0.671 175.644 176.300 0.026 0.000 1.195 38 M CA -0.899 54.409 55.300 0.013 0.000 0.784 38 M CB 1.330 33.941 32.600 0.019 0.000 1.755 38 M HN -0.197 nan 8.290 nan 0.000 0.477 39 D N 1.228 121.646 120.400 0.029 0.000 2.253 39 D HA 0.213 4.853 4.640 0.000 0.000 0.249 39 D C -0.418 175.912 176.300 0.050 0.000 1.049 39 D CA -0.147 53.873 54.000 0.034 0.000 0.929 39 D CB 0.815 41.629 40.800 0.023 0.000 1.176 39 D HN 0.405 nan 8.370 nan 0.000 0.437 40 K N -0.666 119.765 120.400 0.052 0.000 3.451 40 K HA -0.150 4.170 4.320 0.000 0.000 0.273 40 K C -2.450 174.207 176.600 0.096 0.000 0.944 40 K CA 0.169 56.491 56.287 0.059 0.000 0.734 40 K CB -1.768 30.754 32.500 0.037 0.000 1.437 40 K HN 0.321 nan 8.250 nan 0.000 0.454 41 P HA 0.223 nan 4.420 nan 0.000 0.276 41 P C -0.364 177.105 177.300 0.283 0.000 1.243 41 P CA -0.343 62.939 63.100 0.302 0.000 0.768 41 P CB 1.109 33.017 31.700 0.346 0.000 0.856 42 V N 4.034 124.037 119.914 0.148 0.000 2.686 42 V HA 0.278 4.398 4.120 0.000 0.000 0.306 42 V C 0.085 175.703 176.094 -0.793 0.000 1.065 42 V CA -0.891 61.254 62.300 -0.259 0.000 0.894 42 V CB 2.245 33.984 31.823 -0.139 0.000 1.004 42 V HN 0.418 nan 8.190 nan 0.000 0.424 43 K N 3.956 123.487 120.400 -1.448 0.000 2.322 43 K HA 0.413 4.733 4.320 0.000 0.000 0.283 43 K C 0.258 176.447 176.600 -0.685 0.000 1.042 43 K CA -0.203 55.090 56.287 -1.657 0.000 0.958 43 K CB 0.812 32.505 32.500 -1.343 0.000 0.984 43 K HN 0.651 nan 8.250 nan 0.000 0.473 44 L N 2.505 123.454 121.223 -0.456 0.000 2.262 44 L HA 0.328 4.668 4.340 0.000 0.000 0.197 44 L C 0.502 177.296 176.870 -0.127 0.000 1.073 44 L CA 0.215 54.934 54.840 -0.202 0.000 0.800 44 L CB 0.303 42.309 42.059 -0.089 0.000 0.987 44 L HN 0.778 nan 8.230 nan 0.000 0.470 45 A N -1.158 121.609 122.820 -0.089 0.000 2.610 45 A HA 0.615 4.935 4.320 0.000 0.000 0.291 45 A C -1.172 176.370 177.584 -0.070 0.000 1.086 45 A CA -0.270 51.733 52.037 -0.057 0.000 0.677 45 A CB 1.797 20.848 19.000 0.085 0.000 1.278 45 A HN -0.114 nan 8.150 nan 0.000 0.414 46 S N 0.677 116.220 115.700 -0.261 0.000 2.737 46 S HA 0.618 5.088 4.470 0.000 0.000 0.269 46 S C -1.691 172.632 174.600 -0.462 0.000 1.150 46 S CA -0.490 57.593 58.200 -0.195 0.000 1.077 46 S CB 0.231 63.371 63.200 -0.100 0.000 1.075 46 S HN 0.721 nan 8.310 nan 0.000 0.476 47 H N 3.235 122.374 119.070 0.115 0.000 2.771 47 H HA 0.542 5.098 4.556 0.000 0.000 0.361 47 H C 0.583 175.990 175.328 0.133 0.000 1.108 47 H CA -0.486 55.626 56.048 0.107 0.000 1.201 47 H CB 1.624 31.450 29.762 0.106 0.000 1.681 47 H HN 0.750 nan 8.280 nan 0.000 0.534 48 R N 0.415 121.008 120.500 0.155 0.000 3.726 48 R HA -0.242 4.098 4.340 0.000 0.000 0.510 48 R C 1.293 177.507 176.300 -0.143 0.000 0.241 48 R CA 1.932 58.039 56.100 0.011 0.000 1.592 48 R CB -0.669 29.659 30.300 0.046 0.000 0.955 48 R HN 0.809 nan 8.270 nan 0.000 0.585 49 E N 1.590 121.525 120.200 -0.441 0.000 2.511 49 E HA -0.049 4.301 4.350 0.000 0.000 0.196 49 E C -0.273 176.040 176.600 -0.478 0.000 1.066 49 E CA 0.800 56.904 56.400 -0.493 0.000 0.871 49 E CB 0.031 29.393 29.700 -0.563 0.000 0.863 49 E HN 0.291 nan 8.360 nan 0.000 0.520 50 F N 1.768 121.760 119.950 0.070 0.000 2.313 50 F HA 0.318 4.845 4.527 0.000 0.000 0.369 50 F C 0.202 176.054 175.800 0.088 0.000 1.109 50 F CA -0.585 57.466 58.000 0.085 0.000 1.132 50 F CB 1.507 40.572 39.000 0.109 0.000 1.291 50 F HN -0.330 nan 8.300 nan 0.000 0.496 51 T N 2.030 116.720 114.554 0.227 0.000 2.797 51 T HA 0.551 4.901 4.350 0.000 0.000 0.279 51 T C -0.122 174.736 174.700 0.262 0.000 0.991 51 T CA -0.568 61.658 62.100 0.210 0.000 0.979 51 T CB 1.291 70.267 68.868 0.180 0.000 0.943 51 T HN 0.409 nan 8.240 nan 0.000 0.444 52 T N 3.138 117.847 114.554 0.259 0.000 2.824 52 T HA 0.527 4.877 4.350 0.000 0.000 0.282 52 T C -1.211 173.659 174.700 0.284 0.000 0.993 52 T CA -0.633 61.617 62.100 0.249 0.000 0.967 52 T CB 0.824 69.784 68.868 0.154 0.000 0.960 52 T HN 0.462 nan 8.240 nan 0.000 0.441 53 W N 1.593 122.910 121.300 0.029 0.000 2.864 53 W HA 0.670 5.330 4.660 0.000 0.000 0.343 53 W C 0.137 176.663 176.519 0.012 0.000 1.109 53 W CA -1.082 56.273 57.345 0.016 0.000 1.192 53 W CB 1.415 30.882 29.460 0.012 0.000 1.426 53 W HN 0.397 nan 8.180 nan 0.000 0.529 54 R N 1.494 122.106 120.500 0.187 0.000 2.664 54 R HA 0.892 5.232 4.340 0.000 0.000 0.286 54 R C -0.616 175.778 176.300 0.157 0.000 0.967 54 R CA -0.368 55.806 56.100 0.123 0.000 0.933 54 R CB 1.533 31.858 30.300 0.043 0.000 1.146 54 R HN 0.644 nan 8.270 nan 0.000 0.468 55 A N 2.227 125.114 122.820 0.112 0.000 2.533 55 A HA 0.488 4.808 4.320 0.000 0.000 0.293 55 A C -1.579 176.037 177.584 0.053 0.000 1.228 55 A CA -0.681 51.415 52.037 0.098 0.000 0.689 55 A CB 1.747 20.811 19.000 0.106 0.000 1.303 55 A HN 0.688 nan 8.150 nan 0.000 0.444 56 E N -0.463 119.763 120.200 0.042 0.000 2.234 56 E HA 0.561 4.911 4.350 0.000 0.000 0.266 56 E C -2.135 174.476 176.600 0.018 0.000 0.877 56 E CA -0.618 55.797 56.400 0.025 0.000 0.758 56 E CB 2.081 31.794 29.700 0.022 0.000 1.170 56 E HN 0.393 nan 8.360 nan 0.000 0.415 57 L N 4.040 125.268 121.223 0.009 0.000 2.372 57 L HA 0.280 4.621 4.340 0.000 0.000 0.274 57 L C -1.002 175.869 176.870 0.001 0.000 0.988 57 L CA -0.080 54.763 54.840 0.004 0.000 0.833 57 L CB 1.323 43.382 42.059 -0.000 0.000 1.236 57 L HN 0.547 nan 8.230 nan 0.000 0.410 58 D N 4.352 124.753 120.400 0.002 0.000 2.701 58 D HA -0.208 4.432 4.640 0.000 0.000 0.235 58 D C 1.142 177.443 176.300 0.001 0.000 1.155 58 D CA 1.506 55.507 54.000 0.000 0.000 0.649 58 D CB -0.921 39.878 40.800 -0.002 0.000 1.050 58 D HN 1.142 nan 8.370 nan 0.000 0.425 59 G N -0.763 108.039 108.800 0.003 0.000 2.155 59 G HA2 -0.347 3.613 3.960 0.000 0.000 0.257 59 G HA3 -0.347 3.613 3.960 0.000 0.000 0.257 59 G C 0.189 175.090 174.900 0.001 0.000 0.983 59 G CA 0.725 45.826 45.100 0.003 0.000 0.676 59 G HN 0.448 nan 8.290 nan 0.000 0.528 60 K N 0.302 120.702 120.400 0.000 0.000 2.316 60 K HA 0.472 4.792 4.320 0.000 0.000 0.251 60 K C -2.922 173.678 176.600 -0.001 0.000 0.934 60 K CA -2.047 54.238 56.287 -0.003 0.000 0.802 60 K CB 2.717 35.213 32.500 -0.007 0.000 1.171 60 K HN -0.061 nan 8.250 nan 0.000 0.426 61 P HA 0.148 nan 4.420 nan 0.000 0.271 61 P C -0.822 176.475 177.300 -0.005 0.000 1.216 61 P CA -0.342 62.758 63.100 0.001 0.000 0.771 61 P CB 0.701 32.399 31.700 -0.003 0.000 0.864 62 V N 4.905 124.822 119.914 0.006 0.000 2.789 62 V HA 0.375 4.495 4.120 0.000 0.000 0.311 62 V C -0.170 175.937 176.094 0.021 0.000 1.073 62 V CA -0.694 61.606 62.300 0.000 0.000 0.921 62 V CB 2.303 34.129 31.823 0.003 0.000 1.009 62 V HN 0.387 nan 8.190 nan 0.000 0.426 63 I N 4.301 124.876 120.570 0.009 0.000 2.392 63 I HA 0.473 4.643 4.170 0.000 0.000 0.295 63 I C -0.242 175.910 176.117 0.059 0.000 0.985 63 I CA -0.475 60.850 61.300 0.043 0.000 1.221 63 I CB 1.896 39.909 38.000 0.022 0.000 1.366 63 I HN 0.253 nan 8.210 nan 0.000 0.467 64 V N 5.545 125.525 119.914 0.110 0.000 2.417 64 V HA 0.436 4.556 4.120 0.000 0.000 0.291 64 V C -0.256 175.926 176.094 0.147 0.000 1.024 64 V CA -0.481 61.881 62.300 0.104 0.000 0.861 64 V CB 1.959 33.826 31.823 0.073 0.000 0.985 64 V HN 0.905 nan 8.190 nan 0.000 0.436 65 C N 4.987 124.368 119.300 0.135 0.000 2.642 65 C HA 0.672 5.132 4.460 0.000 0.000 0.344 65 C C 0.428 175.520 174.990 0.171 0.000 1.110 65 C CA -0.399 58.722 59.018 0.171 0.000 1.298 65 C CB 1.004 28.848 27.740 0.174 0.000 1.827 65 C HN 1.059 nan 8.230 nan 0.000 0.467 66 S N 3.412 119.221 115.700 0.182 0.000 2.580 66 S HA 0.411 4.881 4.470 0.000 0.000 0.274 66 S C 0.909 175.647 174.600 0.230 0.000 1.329 66 S CA 0.405 58.694 58.200 0.148 0.000 1.036 66 S CB 1.339 64.588 63.200 0.083 0.000 0.919 66 S HN 1.062 nan 8.310 nan 0.000 0.515 67 T N -1.340 113.305 114.554 0.151 0.000 2.990 67 T HA 0.529 4.879 4.350 0.000 0.000 0.250 67 T C 1.195 175.925 174.700 0.050 0.000 1.041 67 T CA 0.269 62.484 62.100 0.192 0.000 1.010 67 T CB -0.864 68.078 68.868 0.123 0.000 1.003 67 T HN 1.900 nan 8.240 nan 0.000 0.499 68 G N 1.574 110.343 108.800 -0.052 0.000 2.782 68 G HA2 -0.130 3.830 3.960 0.000 0.000 0.228 68 G HA3 -0.130 3.830 3.960 0.000 0.000 0.228 68 G C -0.580 174.289 174.900 -0.051 0.000 1.372 68 G CA -0.513 44.520 45.100 -0.113 0.000 0.862 68 G HN 0.637 nan 8.290 nan 0.000 0.547 69 I N 2.279 122.815 120.570 -0.057 0.000 2.416 69 I HA 0.514 4.684 4.170 0.000 0.000 0.288 69 I C 1.137 177.246 176.117 -0.014 0.000 1.051 69 I CA 1.363 62.646 61.300 -0.030 0.000 1.375 69 I CB 0.559 38.536 38.000 -0.040 0.000 1.407 69 I HN 1.972 nan 8.210 nan 0.000 0.516 70 G N 3.947 112.748 108.800 0.002 0.000 2.612 70 G HA2 -0.060 3.900 3.960 0.000 0.000 0.686 70 G HA3 -0.060 3.900 3.960 0.000 0.000 0.686 70 G C 0.493 175.399 174.900 0.009 0.000 1.274 70 G CA -0.498 44.606 45.100 0.006 0.000 0.849 70 G HN 0.901 nan 8.290 nan 0.000 0.595 71 G N 0.557 109.360 108.800 0.005 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 0.196 175.102 174.900 0.011 0.000 1.218 71 G CA 2.354 47.456 45.100 0.003 0.000 0.787 71 G HN 0.733 nan 8.290 nan 0.000 0.571 72 P HA -0.197 nan 4.420 nan 0.000 0.214 72 P C 2.538 179.867 177.300 0.048 0.000 1.172 72 P CA 2.861 65.966 63.100 0.009 0.000 0.925 72 P CB -0.398 31.303 31.700 0.002 0.000 0.793 73 S N -2.163 113.583 115.700 0.077 0.000 2.399 73 S HA -0.143 4.328 4.470 0.000 0.000 0.231 73 S C 1.941 176.677 174.600 0.228 0.000 1.022 73 S CA 1.935 60.252 58.200 0.195 0.000 0.983 73 S CB -1.969 61.311 63.200 0.133 0.000 0.803 73 S HN 0.125 nan 8.310 nan 0.000 0.480 74 T N 3.055 117.677 114.554 0.114 0.000 2.684 74 T HA -0.128 4.222 4.350 0.000 0.000 0.267 74 T C 2.326 177.021 174.700 -0.008 0.000 1.036 74 T CA 1.940 64.077 62.100 0.062 0.000 1.148 74 T CB -0.819 68.053 68.868 0.007 0.000 0.863 74 T HN 0.797 nan 8.240 nan 0.000 0.436 75 S N 1.227 116.926 115.700 -0.003 0.000 2.419 75 S HA -0.063 4.407 4.470 0.000 0.000 0.235 75 S C 2.041 176.640 174.600 -0.001 0.000 1.019 75 S CA 0.812 59.015 58.200 0.006 0.000 0.982 75 S CB -0.779 62.521 63.200 0.166 0.000 0.789 75 S HN 0.521 nan 8.310 nan 0.000 0.490 76 I N 1.977 122.528 120.570 -0.032 0.000 2.162 76 I HA -0.061 4.109 4.170 0.000 0.000 0.238 76 I C 3.185 179.174 176.117 -0.213 0.000 1.076 76 I CA 1.040 62.247 61.300 -0.154 0.000 1.353 76 I CB -1.026 36.790 38.000 -0.306 0.000 1.063 76 I HN 0.433 nan 8.210 nan 0.000 0.408 77 A N 0.892 123.576 122.820 -0.226 0.000 1.892 77 A HA -0.191 4.129 4.320 0.000 0.000 0.218 77 A C 2.426 179.976 177.584 -0.057 0.000 1.188 77 A CA 2.213 54.136 52.037 -0.189 0.000 0.631 77 A CB -1.138 17.885 19.000 0.038 0.000 0.822 77 A HN 0.267 nan 8.150 nan 0.000 0.447 78 V N 0.158 120.005 119.914 -0.112 0.000 2.295 78 V HA -0.266 3.854 4.120 0.000 0.000 0.246 78 V C 2.628 178.636 176.094 -0.143 0.000 1.049 78 V CA 2.506 64.635 62.300 -0.285 0.000 1.024 78 V CB -0.870 30.581 31.823 -0.621 0.000 0.648 78 V HN 0.767 nan 8.190 nan 0.000 0.447 79 E N 0.981 121.125 120.200 -0.093 0.000 2.058 79 E HA -0.252 4.098 4.350 0.000 0.000 0.194 79 E C 2.087 178.712 176.600 0.041 0.000 0.997 79 E CA 2.094 58.492 56.400 -0.003 0.000 0.801 79 E CB -0.337 29.390 29.700 0.045 0.000 0.746 79 E HN 0.692 nan 8.360 nan 0.000 0.450 80 E N -0.160 120.051 120.200 0.019 0.000 2.107 80 E HA -0.091 4.259 4.350 0.000 0.000 0.191 80 E C 2.314 178.955 176.600 0.067 0.000 0.982 80 E CA 0.864 57.285 56.400 0.035 0.000 0.809 80 E CB -0.128 29.569 29.700 -0.005 0.000 0.756 80 E HN 0.300 nan 8.360 nan 0.000 0.459 81 L N 0.719 122.010 121.223 0.113 0.000 2.083 81 L HA -0.177 4.163 4.340 0.000 0.000 0.209 81 L C 2.578 179.563 176.870 0.191 0.000 1.083 81 L CA 0.969 55.913 54.840 0.172 0.000 0.752 81 L CB -0.414 41.828 42.059 0.304 0.000 0.899 81 L HN 0.142 nan 8.230 nan 0.000 0.433 82 A N -0.562 122.421 122.820 0.273 0.000 1.902 82 A HA -0.242 4.078 4.320 0.000 0.000 0.217 82 A C 2.209 179.861 177.584 0.114 0.000 1.181 82 A CA 1.426 53.600 52.037 0.227 0.000 0.623 82 A CB -0.455 18.672 19.000 0.211 0.000 0.818 82 A HN 0.467 nan 8.150 nan 0.000 0.443 83 Q N -1.092 118.762 119.800 0.090 0.000 2.135 83 Q HA -0.157 4.183 4.340 0.000 0.000 0.204 83 Q C 1.434 177.464 176.000 0.049 0.000 0.981 83 Q CA 1.134 56.974 55.803 0.062 0.000 0.856 83 Q CB -0.263 28.509 28.738 0.056 0.000 0.902 83 Q HN 0.470 nan 8.270 nan 0.000 0.425 84 L N -1.219 120.034 121.223 0.051 0.000 2.599 84 L HA 0.086 4.426 4.340 0.000 0.000 0.230 84 L C 1.349 178.232 176.870 0.021 0.000 1.141 84 L CA 1.580 56.440 54.840 0.033 0.000 0.877 84 L CB -0.103 41.975 42.059 0.032 0.000 1.009 84 L HN 0.419 nan 8.230 nan 0.000 0.447 85 G N -1.508 107.309 108.800 0.027 0.000 2.192 85 G HA2 -0.177 3.783 3.960 0.000 0.000 0.193 85 G HA3 -0.177 3.783 3.960 0.000 0.000 0.193 85 G C 0.399 175.285 174.900 -0.023 0.000 0.999 85 G CA -0.415 44.690 45.100 0.009 0.000 0.659 85 G HN 0.085 nan 8.290 nan 0.000 0.503 86 I N 0.928 121.470 120.570 -0.046 0.000 2.588 86 I HA 0.304 4.474 4.170 0.000 0.000 0.283 86 I C 1.303 177.307 176.117 -0.188 0.000 1.119 86 I CA 0.259 61.435 61.300 -0.207 0.000 1.419 86 I CB 1.056 38.818 38.000 -0.396 0.000 1.394 86 I HN 0.061 nan 8.210 nan 0.000 0.562 87 R N 2.816 123.174 120.500 -0.237 0.000 2.453 87 R HA 0.189 4.529 4.340 0.000 0.000 0.233 87 R C -0.151 176.092 176.300 -0.096 0.000 0.895 87 R CA 0.278 56.333 56.100 -0.077 0.000 1.028 87 R CB 0.470 30.754 30.300 -0.027 0.000 1.255 87 R HN 0.534 nan 8.270 nan 0.000 0.571 88 T N 1.225 115.600 114.554 -0.300 0.000 2.812 88 T HA 0.588 4.938 4.350 0.000 0.000 0.282 88 T C -0.895 173.566 174.700 -0.398 0.000 0.990 88 T CA -0.283 61.707 62.100 -0.184 0.000 0.960 88 T CB 1.271 70.078 68.868 -0.101 0.000 0.948 88 T HN -0.159 nan 8.240 nan 0.000 0.438 89 F N 2.678 122.624 119.950 -0.006 0.000 2.477 89 F HA 0.534 5.061 4.527 0.000 0.000 0.335 89 F C -0.173 175.622 175.800 -0.008 0.000 1.130 89 F CA -1.043 56.953 58.000 -0.007 0.000 0.948 89 F CB 1.279 40.270 39.000 -0.015 0.000 1.154 89 F HN 0.186 nan 8.300 nan 0.000 0.439 90 L N 4.476 125.776 121.223 0.129 0.000 2.298 90 L HA 0.521 4.861 4.340 0.000 0.000 0.284 90 L C -0.019 176.898 176.870 0.080 0.000 1.013 90 L CA -0.652 54.234 54.840 0.077 0.000 0.824 90 L CB 1.729 43.805 42.059 0.029 0.000 1.221 90 L HN 0.610 nan 8.230 nan 0.000 0.418 91 R N 3.906 124.445 120.500 0.065 0.000 2.349 91 R HA 0.497 4.837 4.340 0.000 0.000 0.299 91 R C -0.987 175.330 176.300 0.028 0.000 1.027 91 R CA -0.508 55.623 56.100 0.050 0.000 0.958 91 R CB 1.421 31.744 30.300 0.038 0.000 1.047 91 R HN 0.463 nan 8.270 nan 0.000 0.468 92 I N 3.829 124.414 120.570 0.025 0.000 2.418 92 I HA 0.523 4.693 4.170 0.000 0.000 0.287 92 I C -0.662 175.462 176.117 0.012 0.000 1.008 92 I CA -0.038 61.269 61.300 0.013 0.000 1.104 92 I CB 1.379 39.384 38.000 0.008 0.000 1.264 92 I HN 0.848 nan 8.210 nan 0.000 0.438 93 G N 4.651 113.457 108.800 0.009 0.000 2.949 93 G HA2 0.720 4.680 3.960 0.000 0.000 0.285 93 G HA3 0.720 4.680 3.960 0.000 0.000 0.285 93 G C -1.057 173.851 174.900 0.013 0.000 1.395 93 G CA -0.397 44.711 45.100 0.012 0.000 0.901 93 G HN 0.587 nan 8.290 nan 0.000 0.519 94 T N -2.854 111.711 114.554 0.019 0.000 2.908 94 T HA 0.754 5.105 4.350 0.000 0.000 0.290 94 T C -0.493 174.227 174.700 0.034 0.000 1.034 94 T CA -0.677 61.438 62.100 0.025 0.000 1.010 94 T CB 2.100 70.984 68.868 0.028 0.000 1.068 94 T HN 0.893 nan 8.240 nan 0.000 0.481 95 T N -0.094 114.479 114.554 0.032 0.000 2.853 95 T HA 0.682 5.032 4.350 0.000 0.000 0.311 95 T C -0.603 174.113 174.700 0.026 0.000 1.307 95 T CA -0.401 61.717 62.100 0.030 0.000 1.019 95 T CB 1.414 70.289 68.868 0.012 0.000 1.264 95 T HN 1.180 nan 8.240 nan 0.000 0.497 96 G N 1.444 110.259 108.800 0.025 0.000 2.370 96 G HA2 0.653 4.613 3.960 0.000 0.000 0.317 96 G HA3 0.653 4.613 3.960 0.000 0.000 0.317 96 G C -0.061 174.841 174.900 0.003 0.000 1.162 96 G CA -0.226 44.884 45.100 0.017 0.000 0.922 96 G HN 0.976 nan 8.290 nan 0.000 0.454 97 A N 2.054 124.856 122.820 -0.029 0.000 2.371 97 A HA 0.549 4.869 4.320 0.000 0.000 0.257 97 A C 1.076 178.619 177.584 -0.068 0.000 1.089 97 A CA -0.407 51.581 52.037 -0.082 0.000 0.794 97 A CB 0.290 19.216 19.000 -0.124 0.000 1.029 97 A HN 1.275 nan 8.150 nan 0.000 0.488 98 I N -2.102 118.405 120.570 -0.105 0.000 4.154 98 I HA 0.240 4.410 4.170 0.000 0.000 0.334 98 I C -0.066 176.003 176.117 -0.079 0.000 1.371 98 I CA -0.284 60.978 61.300 -0.064 0.000 1.110 98 I CB 0.218 38.174 38.000 -0.073 0.000 1.085 98 I HN 0.325 nan 8.210 nan 0.000 0.398 99 Q N 2.924 122.627 119.800 -0.161 0.000 2.241 99 Q HA 0.371 4.712 4.340 0.000 0.000 0.254 99 Q C -1.820 174.043 176.000 -0.227 0.000 0.917 99 Q CA -2.130 53.555 55.803 -0.197 0.000 0.919 99 Q CB 1.788 30.301 28.738 -0.376 0.000 1.237 99 Q HN 0.054 nan 8.270 nan 0.000 0.434 100 P HA -0.141 nan 4.420 nan 0.000 0.223 100 P C 0.746 178.024 177.300 -0.036 0.000 1.151 100 P CA 1.342 64.419 63.100 -0.039 0.000 0.787 100 P CB 0.150 31.867 31.700 0.027 0.000 0.788 101 H N -1.286 117.754 119.070 -0.050 0.000 2.548 101 H HA 0.223 4.779 4.556 0.000 0.000 0.265 101 H C 0.652 175.932 175.328 -0.080 0.000 0.969 101 H CA -0.287 55.737 56.048 -0.040 0.000 1.155 101 H CB -0.475 29.272 29.762 -0.024 0.000 1.394 101 H HN 0.117 nan 8.280 nan 0.000 0.570 102 I N 3.152 123.380 120.570 -0.570 0.000 2.371 102 I HA 0.055 4.225 4.170 0.000 0.000 0.290 102 I C -0.165 175.866 176.117 -0.143 0.000 1.028 102 I CA -0.332 60.703 61.300 -0.442 0.000 1.345 102 I CB 0.796 38.430 38.000 -0.610 0.000 1.407 102 I HN 0.118 nan 8.210 nan 0.000 0.501 103 N N 4.910 123.609 118.700 -0.003 0.000 2.443 103 N HA 0.335 5.075 4.740 0.000 0.000 0.293 103 N C -0.632 174.895 175.510 0.030 0.000 1.159 103 N CA -0.591 52.472 53.050 0.022 0.000 0.904 103 N CB 2.155 40.676 38.487 0.056 0.000 1.214 103 N HN 0.156 nan 8.380 nan 0.000 0.513 104 V N 0.836 120.765 119.914 0.025 0.000 2.540 104 V HA 0.272 4.392 4.120 0.000 0.000 0.297 104 V C 1.550 177.673 176.094 0.049 0.000 1.024 104 V CA 1.136 63.455 62.300 0.031 0.000 1.105 104 V CB 0.003 31.842 31.823 0.027 0.000 0.938 104 V HN 1.068 nan 8.190 nan 0.000 0.482 105 G N 3.646 112.482 108.800 0.059 0.000 2.284 105 G HA2 -0.179 3.781 3.960 0.000 0.000 0.216 105 G HA3 -0.179 3.781 3.960 0.000 0.000 0.216 105 G C -0.051 174.903 174.900 0.091 0.000 1.009 105 G CA -0.059 45.096 45.100 0.092 0.000 0.625 105 G HN 0.665 nan 8.290 nan 0.000 0.501 106 D N 0.612 121.056 120.400 0.073 0.000 2.400 106 D HA 0.453 5.093 4.640 0.000 0.000 0.238 106 D C 0.501 176.816 176.300 0.026 0.000 1.157 106 D CA 0.181 54.221 54.000 0.068 0.000 0.889 106 D CB 1.667 42.582 40.800 0.190 0.000 1.199 106 D HN 0.255 nan 8.370 nan 0.000 0.436 107 V N 2.522 122.416 119.914 -0.034 0.000 2.398 107 V HA 0.298 4.418 4.120 0.000 0.000 0.286 107 V C 0.101 176.194 176.094 -0.001 0.000 1.026 107 V CA -0.724 61.538 62.300 -0.063 0.000 0.868 107 V CB 1.145 32.864 31.823 -0.175 0.000 0.982 107 V HN 0.271 nan 8.190 nan 0.000 0.443 108 L N 5.583 126.814 121.223 0.012 0.000 2.287 108 L HA 0.599 4.939 4.340 0.000 0.000 0.287 108 L C -0.548 176.322 176.870 0.000 0.000 1.022 108 L CA -0.744 54.115 54.840 0.031 0.000 0.814 108 L CB 1.775 43.848 42.059 0.023 0.000 1.217 108 L HN 0.324 nan 8.230 nan 0.000 0.420 109 V N 2.069 121.984 119.914 0.000 0.000 2.394 109 V HA 0.311 4.431 4.120 0.000 0.000 0.282 109 V C 0.349 176.440 176.094 -0.005 0.000 1.031 109 V CA -0.341 61.951 62.300 -0.013 0.000 0.881 109 V CB 1.715 33.522 31.823 -0.027 0.000 0.982 109 V HN 0.738 nan 8.190 nan 0.000 0.451 110 T N 3.383 117.930 114.554 -0.010 0.000 2.767 110 T HA 0.254 4.604 4.350 0.000 0.000 0.288 110 T C 1.242 175.939 174.700 -0.005 0.000 0.963 110 T CA 0.039 62.132 62.100 -0.011 0.000 1.019 110 T CB 1.364 70.222 68.868 -0.017 0.000 0.923 110 T HN 0.944 nan 8.240 nan 0.000 0.468 111 T N 0.624 115.179 114.554 0.000 0.000 2.939 111 T HA 0.506 4.856 4.350 0.000 0.000 0.254 111 T C 0.750 175.457 174.700 0.011 0.000 1.041 111 T CA 0.248 62.356 62.100 0.013 0.000 1.142 111 T CB 0.168 69.049 68.868 0.023 0.000 0.874 111 T HN 0.776 nan 8.240 nan 0.000 0.452 112 A N -0.008 122.810 122.820 -0.004 0.000 2.601 112 A HA 0.686 5.006 4.320 0.000 0.000 0.291 112 A C -1.114 176.451 177.584 -0.032 0.000 1.075 112 A CA -0.827 51.205 52.037 -0.009 0.000 0.671 112 A CB 1.251 20.246 19.000 -0.009 0.000 1.277 112 A HN 0.184 nan 8.150 nan 0.000 0.417 113 S N -0.315 115.364 115.700 -0.035 0.000 2.513 113 S HA 0.577 5.047 4.470 0.000 0.000 0.299 113 S C -0.416 174.130 174.600 -0.090 0.000 1.087 113 S CA -0.523 57.636 58.200 -0.068 0.000 1.012 113 S CB 1.690 64.859 63.200 -0.051 0.000 1.044 113 S HN 0.904 nan 8.310 nan 0.000 0.485 114 V N 3.540 123.347 119.914 -0.178 0.000 2.479 114 V HA 0.143 4.263 4.120 0.000 0.000 0.281 114 V C 0.666 176.673 176.094 -0.145 0.000 1.031 114 V CA 0.125 62.280 62.300 -0.241 0.000 1.038 114 V CB -0.254 31.221 31.823 -0.581 0.000 0.981 114 V HN 0.682 nan 8.190 nan 0.000 0.478 115 R N 5.560 126.031 120.500 -0.048 0.000 2.612 115 R HA 0.293 4.633 4.340 0.000 0.000 0.273 115 R C -0.033 176.309 176.300 0.070 0.000 1.376 115 R CA -0.080 56.033 56.100 0.023 0.000 1.171 115 R CB 0.028 30.366 30.300 0.063 0.000 1.151 115 R HN 0.670 nan 8.270 nan 0.000 0.560 116 L N 2.741 124.010 121.223 0.076 0.000 3.034 116 L HA 0.184 4.524 4.340 0.000 0.000 0.245 116 L C 0.090 177.050 176.870 0.151 0.000 1.295 116 L CA -0.338 54.615 54.840 0.189 0.000 1.068 116 L CB -0.610 41.607 42.059 0.264 0.000 1.426 116 L HN 0.523 nan 8.230 nan 0.000 0.531 117 D N -1.408 119.056 120.400 0.106 0.000 2.553 117 D HA 0.326 4.966 4.640 0.000 0.000 0.249 117 D C 0.670 177.016 176.300 0.077 0.000 1.062 117 D CA -0.368 53.677 54.000 0.075 0.000 1.085 117 D CB 1.992 42.820 40.800 0.046 0.000 1.350 117 D HN -0.057 nan 8.370 nan 0.000 0.575 118 G N -0.885 107.940 108.800 0.042 0.000 2.651 118 G HA2 0.201 4.161 3.960 0.000 0.000 0.207 118 G HA3 0.201 4.161 3.960 0.000 0.000 0.207 118 G C 1.329 176.206 174.900 -0.039 0.000 1.131 118 G CA 0.649 45.767 45.100 0.030 0.000 0.816 118 G HN 0.609 nan 8.290 nan 0.000 0.534 119 A N 1.735 124.494 122.820 -0.102 0.000 1.972 119 A HA -0.026 4.294 4.320 0.000 0.000 0.219 119 A C 2.689 180.359 177.584 0.143 0.000 1.169 119 A CA 2.456 54.403 52.037 -0.151 0.000 0.635 119 A CB -0.742 18.241 19.000 -0.027 0.000 0.810 119 A HN 0.762 nan 8.150 nan 0.000 0.446 120 S N 0.315 116.112 115.700 0.162 0.000 2.383 120 S HA -0.160 4.310 4.470 0.000 0.000 0.229 120 S C 1.807 176.559 174.600 0.253 0.000 1.030 120 S CA 1.581 59.917 58.200 0.227 0.000 1.002 120 S CB -0.812 62.465 63.200 0.128 0.000 0.829 120 S HN 0.482 nan 8.310 nan 0.000 0.467 121 L N 0.716 122.064 121.223 0.209 0.000 2.275 121 L HA -0.051 4.289 4.340 0.000 0.000 0.215 121 L C 2.510 179.485 176.870 0.174 0.000 1.119 121 L CA 1.359 56.313 54.840 0.191 0.000 0.790 121 L CB -0.809 41.363 42.059 0.188 0.000 0.919 121 L HN 0.518 nan 8.230 nan 0.000 0.443 122 H N -1.656 117.366 119.070 -0.081 0.000 2.555 122 H HA -0.029 4.527 4.556 0.000 0.000 0.269 122 H C 1.475 176.499 175.328 -0.508 0.000 0.988 122 H CA 0.640 56.503 56.048 -0.308 0.000 1.178 122 H CB 0.325 29.829 29.762 -0.430 0.000 1.373 122 H HN 0.338 nan 8.280 nan 0.000 0.588 123 F N -0.124 119.854 119.950 0.046 0.000 2.592 123 F HA 0.416 4.943 4.527 0.000 0.000 0.280 123 F C 0.944 176.665 175.800 -0.132 0.000 1.083 123 F CA 0.105 58.072 58.000 -0.054 0.000 1.365 123 F CB 0.929 39.879 39.000 -0.084 0.000 1.100 123 F HN -0.034 nan 8.300 nan 0.000 0.633 124 A N 0.187 123.040 122.820 0.055 0.000 2.589 124 A HA 0.596 4.916 4.320 0.000 0.000 0.296 124 A C -2.783 174.832 177.584 0.051 0.000 1.062 124 A CA -1.406 50.596 52.037 -0.057 0.000 0.686 124 A CB 0.578 19.362 19.000 -0.360 0.000 1.282 124 A HN -0.180 nan 8.150 nan 0.000 0.404 125 P HA 0.094 nan 4.420 nan 0.000 0.270 125 P C 0.883 178.268 177.300 0.142 0.000 1.223 125 P CA -0.249 62.907 63.100 0.094 0.000 0.785 125 P CB 0.676 32.427 31.700 0.084 0.000 0.923 126 L N 1.831 123.125 121.223 0.118 0.000 2.129 126 L HA -0.207 4.133 4.340 0.000 0.000 0.212 126 L C 2.256 179.204 176.870 0.130 0.000 1.087 126 L CA 1.876 56.789 54.840 0.122 0.000 0.757 126 L CB -1.194 40.924 42.059 0.098 0.000 0.896 126 L HN 0.456 nan 8.230 nan 0.000 0.434 127 E N -1.062 119.212 120.200 0.124 0.000 2.338 127 E HA -0.244 4.106 4.350 0.000 0.000 0.197 127 E C 0.744 177.414 176.600 0.117 0.000 1.007 127 E CA 0.114 56.575 56.400 0.102 0.000 0.849 127 E CB -0.736 29.013 29.700 0.081 0.000 0.774 127 E HN 0.439 nan 8.360 nan 0.000 0.506 128 F N 4.260 124.233 119.950 0.038 0.000 2.456 128 F HA 0.202 4.729 4.527 0.000 0.000 0.358 128 F C -1.980 173.839 175.800 0.031 0.000 1.095 128 F CA -2.600 55.421 58.000 0.035 0.000 1.216 128 F CB 0.746 39.772 39.000 0.044 0.000 1.125 128 F HN -0.168 nan 8.300 nan 0.000 0.549 129 P HA 0.113 nan 4.420 nan 0.000 0.276 129 P C -1.064 176.262 177.300 0.043 0.000 1.243 129 P CA -0.297 62.727 63.100 -0.128 0.000 0.768 129 P CB 1.154 32.708 31.700 -0.243 0.000 0.856 130 A N 4.266 127.144 122.820 0.097 0.000 3.052 130 A HA 0.218 4.538 4.320 0.000 0.000 0.266 130 A C 0.365 177.982 177.584 0.055 0.000 1.855 130 A CA -0.260 51.843 52.037 0.109 0.000 1.473 130 A CB -1.031 18.009 19.000 0.067 0.000 1.038 130 A HN 0.487 nan 8.150 nan 0.000 0.619 131 V N 1.945 121.896 119.914 0.061 0.000 2.472 131 V HA 0.699 4.819 4.120 0.000 0.000 0.290 131 V C 0.597 176.723 176.094 0.054 0.000 1.037 131 V CA -0.266 62.054 62.300 0.033 0.000 0.908 131 V CB 1.200 33.023 31.823 -0.001 0.000 0.985 131 V HN 0.922 nan 8.190 nan 0.000 0.454 132 A N 5.114 127.960 122.820 0.044 0.000 2.366 132 A HA 0.290 4.610 4.320 0.000 0.000 0.249 132 A C 0.339 177.967 177.584 0.074 0.000 1.084 132 A CA -0.177 51.889 52.037 0.048 0.000 0.794 132 A CB 0.170 19.188 19.000 0.029 0.000 1.034 132 A HN 1.001 nan 8.150 nan 0.000 0.491 133 D N 0.796 121.241 120.400 0.076 0.000 2.424 133 D HA -0.013 4.627 4.640 0.000 0.000 0.244 133 D C 0.643 177.013 176.300 0.117 0.000 1.134 133 D CA -0.106 53.956 54.000 0.103 0.000 0.881 133 D CB 0.409 41.262 40.800 0.089 0.000 1.191 133 D HN 0.463 nan 8.370 nan 0.000 0.445 134 F N 3.612 123.572 119.950 0.015 0.000 2.134 134 F HA -0.123 4.404 4.527 0.000 0.000 0.299 134 F C 2.111 177.916 175.800 0.009 0.000 1.097 134 F CA 1.313 59.319 58.000 0.009 0.000 1.264 134 F CB 0.214 39.217 39.000 0.006 0.000 1.001 134 F HN 0.522 nan 8.300 nan 0.000 0.479 135 E N -0.483 119.730 120.200 0.022 0.000 2.051 135 E HA -0.248 4.102 4.350 0.000 0.000 0.192 135 E C 2.321 178.844 176.600 -0.128 0.000 0.991 135 E CA 1.694 58.048 56.400 -0.078 0.000 0.799 135 E CB -0.419 29.302 29.700 0.034 0.000 0.748 135 E HN 0.459 nan 8.360 nan 0.000 0.449 136 C N 0.168 119.430 119.300 -0.064 0.000 2.429 136 C HA -0.102 4.358 4.460 0.000 0.000 0.277 136 C C 2.827 177.762 174.990 -0.093 0.000 1.262 136 C CA 1.082 60.068 59.018 -0.054 0.000 1.733 136 C CB -0.956 26.781 27.740 -0.005 0.000 2.010 136 C HN 0.513 nan 8.230 nan 0.000 0.483 137 T N 0.547 115.027 114.554 -0.124 0.000 2.708 137 T HA -0.161 4.189 4.350 0.000 0.000 0.266 137 T C 1.841 176.421 174.700 -0.200 0.000 1.037 137 T CA 2.150 64.169 62.100 -0.136 0.000 1.146 137 T CB -0.564 68.233 68.868 -0.117 0.000 0.865 137 T HN 0.572 nan 8.240 nan 0.000 0.435 138 T N 2.062 116.405 114.554 -0.352 0.000 2.665 138 T HA -0.121 4.229 4.350 0.000 0.000 0.268 138 T C 2.366 176.952 174.700 -0.189 0.000 1.035 138 T CA 1.361 63.255 62.100 -0.344 0.000 1.151 138 T CB -0.633 67.919 68.868 -0.528 0.000 0.862 138 T HN 0.446 nan 8.240 nan 0.000 0.438 139 A N 0.918 123.646 122.820 -0.153 0.000 1.908 139 A HA -0.034 4.286 4.320 0.000 0.000 0.218 139 A C 2.321 179.858 177.584 -0.078 0.000 1.181 139 A CA 1.370 53.350 52.037 -0.094 0.000 0.627 139 A CB -0.850 18.108 19.000 -0.071 0.000 0.818 139 A HN 0.484 nan 8.150 nan 0.000 0.445 140 L N -0.870 120.305 121.223 -0.080 0.000 2.027 140 L HA -0.140 4.200 4.340 0.000 0.000 0.206 140 L C 2.554 179.383 176.870 -0.069 0.000 1.074 140 L CA 1.032 55.834 54.840 -0.064 0.000 0.745 140 L CB -0.534 41.492 42.059 -0.055 0.000 0.898 140 L HN 0.237 nan 8.230 nan 0.000 0.433 141 V N -0.174 119.691 119.914 -0.082 0.000 2.332 141 V HA -0.309 3.811 4.120 0.000 0.000 0.248 141 V C 2.389 178.442 176.094 -0.069 0.000 1.055 141 V CA 1.927 64.181 62.300 -0.076 0.000 1.038 141 V CB -0.374 31.399 31.823 -0.083 0.000 0.651 141 V HN 0.443 nan 8.190 nan 0.000 0.450 142 E N -0.350 119.808 120.200 -0.071 0.000 2.072 142 E HA -0.109 4.241 4.350 0.000 0.000 0.190 142 E C 2.333 178.905 176.600 -0.047 0.000 0.982 142 E CA 1.086 57.452 56.400 -0.056 0.000 0.803 142 E CB -0.328 29.338 29.700 -0.057 0.000 0.755 142 E HN 0.583 nan 8.360 nan 0.000 0.453 143 A N 1.367 124.158 122.820 -0.048 0.000 1.908 143 A HA -0.207 4.114 4.320 0.000 0.000 0.218 143 A C 2.369 179.929 177.584 -0.040 0.000 1.181 143 A CA 1.911 53.925 52.037 -0.038 0.000 0.627 143 A CB -0.760 18.218 19.000 -0.036 0.000 0.818 143 A HN 0.321 nan 8.150 nan 0.000 0.445 144 A N -0.736 122.050 122.820 -0.056 0.000 1.972 144 A HA -0.139 4.181 4.320 0.000 0.000 0.219 144 A C 2.110 179.656 177.584 -0.063 0.000 1.169 144 A CA 1.974 53.966 52.037 -0.075 0.000 0.635 144 A CB -0.391 18.552 19.000 -0.096 0.000 0.810 144 A HN 0.547 nan 8.150 nan 0.000 0.446 145 K N 0.181 120.550 120.400 -0.052 0.000 2.057 145 K HA -0.126 4.194 4.320 0.000 0.000 0.206 145 K C 2.323 178.908 176.600 -0.025 0.000 1.050 145 K CA 1.582 57.844 56.287 -0.041 0.000 0.935 145 K CB -0.152 32.325 32.500 -0.038 0.000 0.715 145 K HN 0.611 nan 8.250 nan 0.000 0.439 146 S N 0.596 116.283 115.700 -0.021 0.000 2.453 146 S HA -0.107 4.364 4.470 0.000 0.000 0.231 146 S C 1.756 176.356 174.600 0.001 0.000 1.005 146 S CA 0.884 59.077 58.200 -0.011 0.000 0.949 146 S CB -0.434 62.759 63.200 -0.012 0.000 0.774 146 S HN 0.475 nan 8.310 nan 0.000 0.510 147 I N -2.021 118.552 120.570 0.006 0.000 3.883 147 I HA 0.589 4.759 4.170 0.000 0.000 0.326 147 I C 1.391 177.543 176.117 0.059 0.000 1.283 147 I CA 0.415 61.736 61.300 0.036 0.000 1.161 147 I CB -0.075 37.958 38.000 0.056 0.000 1.012 147 I HN 0.314 nan 8.210 nan 0.000 0.421 148 G N 1.149 109.965 108.800 0.026 0.000 2.176 148 G HA2 -0.265 3.695 3.960 0.000 0.000 0.253 148 G HA3 -0.265 3.695 3.960 0.000 0.000 0.253 148 G C 0.607 175.524 174.900 0.029 0.000 0.979 148 G CA 0.005 45.121 45.100 0.027 0.000 0.641 148 G HN 1.029 nan 8.290 nan 0.000 0.530 149 A N 0.483 123.303 122.820 0.001 0.000 2.531 149 A HA 0.541 4.861 4.320 0.000 0.000 0.236 149 A C 1.071 178.592 177.584 -0.104 0.000 1.062 149 A CA 1.541 53.515 52.037 -0.105 0.000 0.760 149 A CB 0.174 18.913 19.000 -0.435 0.000 0.995 149 A HN 1.882 nan 8.150 nan 0.000 0.501 150 T N 1.577 116.079 114.554 -0.088 0.000 2.727 150 T HA 0.494 4.844 4.350 0.000 0.000 0.295 150 T C 0.046 174.607 174.700 -0.230 0.000 0.915 150 T CA 0.033 62.056 62.100 -0.127 0.000 1.066 150 T CB -0.323 68.506 68.868 -0.064 0.000 0.891 150 T HN 0.584 nan 8.240 nan 0.000 0.516 151 T N 5.314 119.680 114.554 -0.312 0.000 2.863 151 T HA 0.465 4.815 4.350 0.000 0.000 0.285 151 T C -0.906 173.514 174.700 -0.466 0.000 1.009 151 T CA -0.740 61.182 62.100 -0.297 0.000 0.989 151 T CB 0.931 69.698 68.868 -0.168 0.000 1.004 151 T HN 0.709 nan 8.240 nan 0.000 0.455 152 H N 0.847 119.908 119.070 -0.015 0.000 2.538 152 H HA 0.558 5.114 4.556 0.000 0.000 0.353 152 H C -1.032 174.292 175.328 -0.008 0.000 1.109 152 H CA -0.536 55.516 56.048 0.006 0.000 1.192 152 H CB 1.822 31.596 29.762 0.020 0.000 1.555 152 H HN 0.249 nan 8.280 nan 0.000 0.518 153 V N 2.264 122.241 119.914 0.106 0.000 2.448 153 V HA 0.713 4.833 4.120 0.000 0.000 0.295 153 V C 0.516 176.643 176.094 0.055 0.000 1.025 153 V CA -0.205 62.127 62.300 0.052 0.000 0.859 153 V CB 1.400 33.236 31.823 0.021 0.000 0.988 153 V HN 1.091 nan 8.190 nan 0.000 0.431 154 G N 3.101 111.920 108.800 0.032 0.000 2.335 154 G HA2 0.411 4.371 3.960 0.000 0.000 0.291 154 G HA3 0.411 4.371 3.960 0.000 0.000 0.291 154 G C -1.443 173.454 174.900 -0.006 0.000 1.261 154 G CA -0.499 44.613 45.100 0.020 0.000 0.871 154 G HN 0.481 nan 8.290 nan 0.000 0.491 155 V N 0.639 120.541 119.914 -0.020 0.000 2.649 155 V HA 0.596 4.716 4.120 0.000 0.000 0.292 155 V C 0.419 176.459 176.094 -0.089 0.000 1.055 155 V CA 0.026 62.297 62.300 -0.050 0.000 1.023 155 V CB 1.341 33.134 31.823 -0.050 0.000 0.992 155 V HN 0.762 nan 8.190 nan 0.000 0.480 156 T N 3.538 118.025 114.554 -0.112 0.000 2.856 156 T HA 0.630 4.980 4.350 0.000 0.000 0.283 156 T C -0.045 174.517 174.700 -0.230 0.000 1.008 156 T CA -0.266 61.743 62.100 -0.152 0.000 0.997 156 T CB 1.593 70.403 68.868 -0.096 0.000 0.992 156 T HN 0.913 nan 8.240 nan 0.000 0.454 157 A N 2.372 124.989 122.820 -0.339 0.000 2.302 157 A HA 0.593 4.913 4.320 0.000 0.000 0.295 157 A C 0.383 177.886 177.584 -0.134 0.000 1.235 157 A CA -0.401 51.386 52.037 -0.418 0.000 0.876 157 A CB 0.261 18.794 19.000 -0.779 0.000 1.133 157 A HN 0.624 nan 8.150 nan 0.000 0.533 158 S N 2.126 117.770 115.700 -0.092 0.000 2.498 158 S HA 0.539 5.009 4.470 0.000 0.000 0.324 158 S C -0.091 174.521 174.600 0.021 0.000 1.071 158 S CA -0.308 57.884 58.200 -0.013 0.000 1.113 158 S CB 0.408 63.593 63.200 -0.025 0.000 0.976 158 S HN 1.053 nan 8.310 nan 0.000 0.462 159 S N 3.365 119.084 115.700 0.033 0.000 2.501 159 S HA 0.389 4.859 4.470 0.000 0.000 0.301 159 S C 0.380 174.970 174.600 -0.017 0.000 1.096 159 S CA -0.604 57.599 58.200 0.005 0.000 1.063 159 S CB 1.335 64.483 63.200 -0.086 0.000 1.042 159 S HN 0.676 nan 8.310 nan 0.000 0.494 160 D N 1.961 122.356 120.400 -0.007 0.000 2.348 160 D HA 0.102 4.742 4.640 0.000 0.000 0.216 160 D C 0.822 177.110 176.300 -0.022 0.000 0.970 160 D CA 0.954 54.953 54.000 -0.002 0.000 0.889 160 D CB 0.145 40.959 40.800 0.024 0.000 0.912 160 D HN 0.744 nan 8.370 nan 0.000 0.524 161 T N -3.803 110.705 114.554 -0.077 0.000 2.930 161 T HA 0.310 4.660 4.350 0.000 0.000 0.290 161 T C 0.493 175.140 174.700 -0.089 0.000 1.052 161 T CA -0.882 61.185 62.100 -0.054 0.000 1.017 161 T CB 1.273 70.094 68.868 -0.078 0.000 1.137 161 T HN -0.111 nan 8.240 nan 0.000 0.511 162 F N -0.472 119.357 119.950 -0.201 0.000 2.530 162 F HA 0.252 4.779 4.527 0.000 0.000 0.292 162 F C 0.924 176.410 175.800 -0.523 0.000 1.109 162 F CA 0.485 58.253 58.000 -0.387 0.000 1.450 162 F CB 0.035 38.746 39.000 -0.482 0.000 1.114 162 F HN 0.646 nan 8.300 nan 0.000 0.560 163 Y N 0.669 120.928 120.300 -0.068 0.000 2.382 163 Y HA 0.190 4.740 4.550 0.000 0.000 0.263 163 Y C -0.509 175.216 175.900 -0.290 0.000 1.103 163 Y CA 0.380 58.395 58.100 -0.141 0.000 1.223 163 Y CB -1.930 36.533 38.460 0.006 0.000 1.124 163 Y HN -0.226 nan 8.280 nan 0.000 0.501 164 P HA -0.087 nan 4.420 nan 0.000 0.216 164 P C 1.531 178.550 177.300 -0.468 0.000 1.153 164 P CA 2.237 65.191 63.100 -0.243 0.000 0.848 164 P CB -0.207 31.408 31.700 -0.142 0.000 0.787 165 G N -0.141 108.264 108.800 -0.658 0.000 2.471 165 G HA2 -0.196 3.764 3.960 0.000 0.000 0.219 165 G HA3 -0.196 3.764 3.960 0.000 0.000 0.219 165 G C 1.366 175.843 174.900 -0.704 0.000 1.125 165 G CA 0.263 44.695 45.100 -1.113 0.000 0.775 165 G HN 0.367 nan 8.290 nan 0.000 0.548 166 Q N -0.427 118.928 119.800 -0.741 0.000 2.201 166 Q HA 0.200 4.540 4.340 0.000 0.000 0.217 166 Q C 0.052 175.700 176.000 -0.587 0.000 0.860 166 Q CA -0.302 54.797 55.803 -1.174 0.000 0.984 166 Q CB 0.349 28.297 28.738 -1.316 0.000 1.095 166 Q HN 0.534 nan 8.270 nan 0.000 0.477 167 E N 1.498 121.493 120.200 -0.341 0.000 2.238 167 E HA -0.249 4.101 4.350 0.000 0.000 0.219 167 E C -0.805 175.654 176.600 -0.235 0.000 1.275 167 E CA 0.193 56.456 56.400 -0.229 0.000 0.714 167 E CB -0.366 29.360 29.700 0.043 0.000 1.154 167 E HN 0.354 nan 8.360 nan 0.000 0.363 168 R N -0.080 120.255 120.500 -0.275 0.000 2.298 168 R HA 0.135 4.475 4.340 0.000 0.000 0.310 168 R C 0.385 176.588 176.300 -0.162 0.000 1.068 168 R CA 0.024 56.056 56.100 -0.113 0.000 0.957 168 R CB 0.423 30.697 30.300 -0.044 0.000 1.003 168 R HN 0.210 nan 8.270 nan 0.000 0.454 169 Y N -0.399 119.935 120.300 0.057 0.000 2.442 169 Y HA 0.021 4.571 4.550 0.000 0.000 0.250 169 Y C 0.820 176.750 175.900 0.050 0.000 1.113 169 Y CA -0.069 58.060 58.100 0.048 0.000 1.273 169 Y CB 0.524 39.003 38.460 0.030 0.000 1.138 169 Y HN 0.498 nan 8.280 nan 0.000 0.522 170 D N 1.560 122.078 120.400 0.197 0.000 2.801 170 D HA 0.073 4.713 4.640 0.000 0.000 0.232 170 D C -0.023 176.341 176.300 0.105 0.000 1.128 170 D CA 0.199 54.283 54.000 0.140 0.000 1.003 170 D CB -0.275 40.606 40.800 0.136 0.000 1.110 170 D HN 0.235 nan 8.370 nan 0.000 0.477 171 T N -2.517 112.072 114.554 0.058 0.000 2.907 171 T HA 0.161 4.511 4.350 0.000 0.000 0.290 171 T C 1.091 175.790 174.700 -0.001 0.000 1.066 171 T CA -0.856 61.228 62.100 -0.027 0.000 1.012 171 T CB 0.718 69.546 68.868 -0.067 0.000 1.184 171 T HN 0.086 nan 8.240 nan 0.000 0.522 172 Y N 1.765 121.993 120.300 -0.120 0.000 2.102 172 Y HA -0.223 4.327 4.550 0.000 0.000 0.280 172 Y C 2.610 178.487 175.900 -0.038 0.000 1.178 172 Y CA 2.885 60.939 58.100 -0.077 0.000 1.146 172 Y CB -0.497 37.907 38.460 -0.094 0.000 0.968 172 Y HN 0.764 nan 8.280 nan 0.000 0.504 173 S N -1.469 114.153 115.700 -0.131 0.000 2.470 173 S HA 0.226 4.696 4.470 0.000 0.000 0.222 173 S C 1.815 176.362 174.600 -0.088 0.000 1.024 173 S CA 0.494 58.582 58.200 -0.188 0.000 0.931 173 S CB -0.301 62.902 63.200 0.004 0.000 0.791 173 S HN 1.071 nan 8.310 nan 0.000 0.513 174 G N 2.199 110.990 108.800 -0.015 0.000 2.168 174 G HA2 -0.303 3.657 3.960 0.000 0.000 0.257 174 G HA3 -0.303 3.657 3.960 0.000 0.000 0.257 174 G C -0.018 174.974 174.900 0.154 0.000 0.997 174 G CA 0.430 45.572 45.100 0.070 0.000 0.708 174 G HN 0.984 nan 8.290 nan 0.000 0.520 175 R N -1.573 118.984 120.500 0.095 0.000 2.803 175 R HA 0.824 5.164 4.340 0.000 0.000 0.276 175 R C -1.003 175.313 176.300 0.028 0.000 0.978 175 R CA -1.119 55.059 56.100 0.130 0.000 0.939 175 R CB 2.265 32.622 30.300 0.095 0.000 1.179 175 R HN 0.195 nan 8.270 nan 0.000 0.472 176 V N 2.454 122.393 119.914 0.042 0.000 2.444 176 V HA 0.193 4.313 4.120 0.000 0.000 0.294 176 V C 0.189 176.347 176.094 0.106 0.000 1.022 176 V CA -1.068 61.212 62.300 -0.033 0.000 0.850 176 V CB 1.758 33.433 31.823 -0.246 0.000 0.992 176 V HN 0.678 nan 8.190 nan 0.000 0.426 177 V N 6.420 126.415 119.914 0.135 0.000 2.872 177 V HA -0.086 4.034 4.120 0.000 0.000 0.302 177 V C 1.992 178.200 176.094 0.190 0.000 1.166 177 V CA 1.163 63.567 62.300 0.173 0.000 1.298 177 V CB 0.595 32.549 31.823 0.219 0.000 0.894 177 V HN 1.015 nan 8.190 nan 0.000 0.509 178 R N 3.909 124.491 120.500 0.137 0.000 2.119 178 R HA -0.263 4.077 4.340 0.000 0.000 0.246 178 R C 1.961 178.306 176.300 0.075 0.000 1.146 178 R CA 2.735 58.894 56.100 0.098 0.000 0.962 178 R CB -0.604 29.738 30.300 0.071 0.000 0.863 178 R HN 1.003 nan 8.270 nan 0.000 0.442 179 H N -0.931 118.120 119.070 -0.032 0.000 2.426 179 H HA -0.159 4.397 4.556 0.000 0.000 0.298 179 H C 1.068 176.197 175.328 -0.331 0.000 1.107 179 H CA 2.384 58.309 56.048 -0.204 0.000 1.298 179 H CB -0.147 29.432 29.762 -0.306 0.000 1.377 179 H HN 0.299 nan 8.280 nan 0.000 0.519 180 F N -0.236 119.750 119.950 0.060 0.000 2.695 180 F HA 0.223 4.750 4.527 0.000 0.000 0.303 180 F C 0.835 176.633 175.800 -0.003 0.000 1.091 180 F CA -0.288 57.724 58.000 0.021 0.000 1.300 180 F CB 0.391 39.442 39.000 0.086 0.000 1.071 180 F HN -0.182 nan 8.300 nan 0.000 0.578 181 K N 0.853 121.337 120.400 0.140 0.000 2.436 181 K HA 0.201 4.521 4.320 0.000 0.000 0.282 181 K C 1.113 177.745 176.600 0.053 0.000 1.044 181 K CA 0.837 57.209 56.287 0.142 0.000 1.028 181 K CB 0.240 32.813 32.500 0.121 0.000 0.919 181 K HN 0.379 nan 8.250 nan 0.000 0.474 182 G N 2.097 110.948 108.800 0.084 0.000 2.155 182 G HA2 -0.345 3.615 3.960 0.000 0.000 0.257 182 G HA3 -0.345 3.615 3.960 0.000 0.000 0.257 182 G C 0.912 175.751 174.900 -0.102 0.000 0.983 182 G CA 0.874 45.974 45.100 0.000 0.000 0.676 182 G HN 0.698 nan 8.290 nan 0.000 0.528 183 S N -0.740 114.907 115.700 -0.088 0.000 2.402 183 S HA -0.001 4.469 4.470 0.000 0.000 0.229 183 S C 2.256 176.624 174.600 -0.386 0.000 1.021 183 S CA 1.674 59.684 58.200 -0.316 0.000 0.974 183 S CB -0.255 62.933 63.200 -0.020 0.000 0.800 183 S HN 0.703 nan 8.310 nan 0.000 0.484 184 M N 1.358 120.980 119.600 0.036 0.000 2.175 184 M HA -0.062 4.419 4.480 0.000 0.000 0.264 184 M C 2.357 178.678 176.300 0.035 0.000 1.063 184 M CA 1.951 57.368 55.300 0.194 0.000 1.119 184 M CB -0.240 32.547 32.600 0.313 0.000 1.377 184 M HN 0.531 nan 8.290 nan 0.000 0.415 185 E N 0.008 120.192 120.200 -0.027 0.000 2.110 185 E HA -0.226 4.124 4.350 0.000 0.000 0.193 185 E C 1.806 178.349 176.600 -0.096 0.000 0.988 185 E CA 1.233 57.609 56.400 -0.040 0.000 0.804 185 E CB 0.020 29.696 29.700 -0.040 0.000 0.745 185 E HN 0.536 nan 8.360 nan 0.000 0.458 186 E N -0.205 119.851 120.200 -0.240 0.000 2.072 186 E HA -0.177 4.173 4.350 0.000 0.000 0.191 186 E C 1.843 178.336 176.600 -0.179 0.000 0.985 186 E CA 1.146 57.360 56.400 -0.311 0.000 0.801 186 E CB -0.269 29.097 29.700 -0.557 0.000 0.750 186 E HN 0.505 nan 8.360 nan 0.000 0.452 187 W N 1.429 122.722 121.300 -0.011 0.000 2.363 187 W HA -0.158 4.502 4.660 0.000 0.000 0.296 187 W C 2.537 179.017 176.519 -0.065 0.000 1.212 187 W CA 0.149 57.462 57.345 -0.053 0.000 1.260 187 W CB -0.221 29.168 29.460 -0.118 0.000 1.131 187 W HN 0.153 nan 8.180 nan 0.000 0.530 188 Q N 0.407 120.291 119.800 0.141 0.000 2.050 188 Q HA -0.203 4.137 4.340 0.000 0.000 0.202 188 Q C 2.533 178.567 176.000 0.057 0.000 0.980 188 Q CA 1.818 57.663 55.803 0.069 0.000 0.840 188 Q CB -0.592 28.171 28.738 0.041 0.000 0.898 188 Q HN 0.325 nan 8.270 nan 0.000 0.424 189 A N 0.517 123.359 122.820 0.037 0.000 1.972 189 A HA -0.151 4.169 4.320 0.000 0.000 0.219 189 A C 1.847 179.458 177.584 0.045 0.000 1.169 189 A CA 1.329 53.381 52.037 0.026 0.000 0.635 189 A CB -0.380 18.619 19.000 -0.003 0.000 0.810 189 A HN 0.327 nan 8.150 nan 0.000 0.446 190 M N -1.243 118.405 119.600 0.080 0.000 2.561 190 M HA 0.196 4.676 4.480 0.000 0.000 0.238 190 M C 1.284 177.633 176.300 0.082 0.000 1.131 190 M CA 0.740 56.097 55.300 0.095 0.000 1.046 190 M CB 0.244 32.941 32.600 0.162 0.000 1.532 190 M HN 0.598 nan 8.290 nan 0.000 0.497 191 G N 0.572 109.415 108.800 0.073 0.000 2.157 191 G HA2 -0.206 3.754 3.960 0.000 0.000 0.248 191 G HA3 -0.206 3.754 3.960 0.000 0.000 0.248 191 G C 0.094 175.015 174.900 0.034 0.000 0.979 191 G CA -0.198 44.936 45.100 0.057 0.000 0.650 191 G HN 0.310 nan 8.290 nan 0.000 0.529 192 V N 1.682 121.615 119.914 0.032 0.000 2.694 192 V HA 0.113 4.233 4.120 0.000 0.000 0.306 192 V C 1.937 177.982 176.094 -0.083 0.000 1.054 192 V CA 1.291 63.565 62.300 -0.043 0.000 1.161 192 V CB 1.083 32.858 31.823 -0.080 0.000 0.916 192 V HN 0.412 nan 8.190 nan 0.000 0.490 193 M N 3.103 122.637 119.600 -0.110 0.000 2.236 193 M HA 0.074 4.554 4.480 0.000 0.000 0.266 193 M C 0.657 176.852 176.300 -0.175 0.000 1.070 193 M CA 1.143 56.361 55.300 -0.136 0.000 1.137 193 M CB -0.035 32.502 32.600 -0.106 0.000 1.378 193 M HN 0.977 nan 8.290 nan 0.000 0.426 194 N N -1.895 116.680 118.700 -0.208 0.000 3.185 194 N HA 0.150 4.890 4.740 0.000 0.000 0.238 194 N C -2.010 173.338 175.510 -0.271 0.000 1.451 194 N CA -0.665 52.267 53.050 -0.196 0.000 0.888 194 N CB 1.133 39.559 38.487 -0.101 0.000 1.413 194 N HN -0.109 nan 8.380 nan 0.000 0.511 195 Y N -0.142 120.103 120.300 -0.092 0.000 2.409 195 Y HA 0.505 5.056 4.550 0.000 0.000 0.339 195 Y C 0.333 176.175 175.900 -0.097 0.000 1.033 195 Y CA -0.071 57.960 58.100 -0.114 0.000 1.094 195 Y CB 1.570 39.944 38.460 -0.143 0.000 1.210 195 Y HN 0.821 nan 8.280 nan 0.000 0.456 196 E N -0.051 120.209 120.200 0.100 0.000 2.394 196 E HA 0.487 4.837 4.350 0.000 0.000 0.266 196 E C -1.076 175.545 176.600 0.035 0.000 1.065 196 E CA -0.702 55.729 56.400 0.051 0.000 0.885 196 E CB 1.096 30.813 29.700 0.028 0.000 1.659 196 E HN 0.452 nan 8.360 nan 0.000 0.462 197 M N -0.577 119.039 119.600 0.027 0.000 2.300 197 M HA 0.319 4.799 4.480 0.000 0.000 0.313 197 M C 0.043 176.349 176.300 0.011 0.000 0.988 197 M CA 0.270 55.581 55.300 0.018 0.000 1.012 197 M CB 0.658 33.275 32.600 0.029 0.000 1.586 197 M HN 0.531 nan 8.290 nan 0.000 0.562 198 E N -0.682 119.521 120.200 0.006 0.000 2.441 198 E HA 0.061 4.411 4.350 0.000 0.000 0.212 198 E C 1.858 178.449 176.600 -0.015 0.000 0.840 198 E CA 0.658 57.057 56.400 -0.003 0.000 1.143 198 E CB 0.324 30.025 29.700 0.001 0.000 1.153 198 E HN 0.304 nan 8.360 nan 0.000 0.539 199 S N 0.994 116.685 115.700 -0.014 0.000 2.382 199 S HA -0.143 4.327 4.470 0.000 0.000 0.228 199 S C 2.230 176.815 174.600 -0.025 0.000 1.027 199 S CA 1.031 59.219 58.200 -0.021 0.000 0.991 199 S CB -0.365 62.824 63.200 -0.019 0.000 0.823 199 S HN 0.233 nan 8.310 nan 0.000 0.469 200 A N 1.999 124.809 122.820 -0.017 0.000 1.865 200 A HA -0.080 4.240 4.320 0.000 0.000 0.217 200 A C 2.493 180.072 177.584 -0.009 0.000 1.191 200 A CA 2.344 54.378 52.037 -0.004 0.000 0.623 200 A CB -1.838 17.166 19.000 0.008 0.000 0.826 200 A HN 0.578 nan 8.150 nan 0.000 0.444 201 T N 0.044 114.586 114.554 -0.020 0.000 2.652 201 T HA -0.163 4.187 4.350 0.000 0.000 0.267 201 T C 1.883 176.493 174.700 -0.150 0.000 1.039 201 T CA 1.622 63.691 62.100 -0.053 0.000 1.153 201 T CB -0.485 68.364 68.868 -0.032 0.000 0.863 201 T HN 0.356 nan 8.240 nan 0.000 0.428 202 L N 0.959 122.105 121.223 -0.128 0.000 1.989 202 L HA -0.020 4.320 4.340 0.000 0.000 0.211 202 L C 2.214 178.983 176.870 -0.169 0.000 1.071 202 L CA 1.702 56.435 54.840 -0.179 0.000 0.749 202 L CB -0.692 41.300 42.059 -0.111 0.000 0.890 202 L HN 0.252 nan 8.230 nan 0.000 0.431 203 L N -1.352 119.820 121.223 -0.085 0.000 2.056 203 L HA -0.174 4.166 4.340 0.000 0.000 0.207 203 L C 2.391 179.246 176.870 -0.025 0.000 1.078 203 L CA 1.688 56.506 54.840 -0.036 0.000 0.749 203 L CB -1.256 40.806 42.059 0.005 0.000 0.901 203 L HN 0.296 nan 8.230 nan 0.000 0.433 204 T N 0.811 115.348 114.554 -0.028 0.000 2.708 204 T HA -0.233 4.117 4.350 0.000 0.000 0.266 204 T C 1.873 176.470 174.700 -0.171 0.000 1.037 204 T CA 2.026 64.127 62.100 0.001 0.000 1.146 204 T CB -0.281 68.613 68.868 0.043 0.000 0.865 204 T HN 0.447 nan 8.240 nan 0.000 0.435 205 M N 0.206 119.563 119.600 -0.404 0.000 2.213 205 M HA -0.023 4.458 4.480 0.000 0.000 0.263 205 M C 2.225 178.258 176.300 -0.445 0.000 1.062 205 M CA 1.538 56.369 55.300 -0.782 0.000 1.105 205 M CB -1.030 30.580 32.600 -1.650 0.000 1.385 205 M HN 0.182 nan 8.290 nan 0.000 0.417 206 C N 1.192 120.315 119.300 -0.295 0.000 2.486 206 C HA 0.208 4.669 4.460 0.000 0.000 0.279 206 C C 3.252 178.220 174.990 -0.037 0.000 1.302 206 C CA 0.878 59.805 59.018 -0.152 0.000 1.720 206 C CB -1.068 26.611 27.740 -0.102 0.000 2.030 206 C HN 0.764 nan 8.230 nan 0.000 0.490 207 A N 0.969 123.798 122.820 0.016 0.000 2.015 207 A HA -0.100 4.220 4.320 0.000 0.000 0.219 207 A C 2.151 179.822 177.584 0.144 0.000 1.163 207 A CA 1.980 54.105 52.037 0.147 0.000 0.646 207 A CB -0.533 18.645 19.000 0.296 0.000 0.806 207 A HN 0.688 nan 8.150 nan 0.000 0.448 208 S N -1.737 113.922 115.700 -0.069 0.000 2.556 208 S HA 0.150 4.620 4.470 0.000 0.000 0.216 208 S C 0.865 175.416 174.600 -0.082 0.000 0.970 208 S CA 0.177 58.245 58.200 -0.219 0.000 0.912 208 S CB 0.037 62.908 63.200 -0.547 0.000 0.790 208 S HN 0.616 nan 8.310 nan 0.000 0.504 209 Q N 0.587 120.364 119.800 -0.038 0.000 2.089 209 Q HA 0.357 4.698 4.340 0.000 0.000 0.248 209 Q C 0.516 176.533 176.000 0.028 0.000 0.828 209 Q CA -0.091 55.710 55.803 -0.003 0.000 1.102 209 Q CB 0.908 29.638 28.738 -0.013 0.000 1.221 209 Q HN 0.591 nan 8.270 nan 0.000 0.455 210 G N 1.662 110.489 108.800 0.045 0.000 2.341 210 G HA2 -0.279 3.681 3.960 0.000 0.000 0.292 210 G HA3 -0.279 3.681 3.960 0.000 0.000 0.292 210 G C -0.192 174.751 174.900 0.073 0.000 1.021 210 G CA 0.405 45.542 45.100 0.061 0.000 0.905 210 G HN 0.305 nan 8.290 nan 0.000 0.508 211 L N -0.409 120.863 121.223 0.081 0.000 2.322 211 L HA 0.525 4.865 4.340 0.000 0.000 0.281 211 L C 0.985 177.940 176.870 0.141 0.000 1.014 211 L CA -1.103 53.818 54.840 0.136 0.000 0.815 211 L CB 1.478 43.651 42.059 0.190 0.000 1.247 211 L HN 0.089 nan 8.230 nan 0.000 0.421 212 R N 2.486 123.073 120.500 0.146 0.000 2.401 212 R HA 0.590 4.930 4.340 0.000 0.000 0.299 212 R C -0.391 176.011 176.300 0.170 0.000 1.064 212 R CA -0.213 55.961 56.100 0.123 0.000 1.000 212 R CB 0.830 31.177 30.300 0.079 0.000 0.973 212 R HN 0.679 nan 8.270 nan 0.000 0.438 213 A N 1.834 124.728 122.820 0.124 0.000 2.435 213 A HA 0.799 5.119 4.320 0.000 0.000 0.304 213 A C -0.520 177.107 177.584 0.071 0.000 1.064 213 A CA -0.608 51.502 52.037 0.122 0.000 0.727 213 A CB 2.201 21.246 19.000 0.075 0.000 1.284 213 A HN 0.744 nan 8.150 nan 0.000 0.415 214 G N -0.282 108.556 108.800 0.063 0.000 2.619 214 G HA2 0.680 4.640 3.960 0.000 0.000 0.296 214 G HA3 0.680 4.640 3.960 0.000 0.000 0.296 214 G C -1.231 173.684 174.900 0.025 0.000 1.334 214 G CA -0.543 44.574 45.100 0.029 0.000 0.934 214 G HN 1.188 nan 8.290 nan 0.000 0.476 215 M N 1.772 121.377 119.600 0.008 0.000 2.224 215 M HA 0.694 5.174 4.480 0.000 0.000 0.281 215 M C -1.927 174.370 176.300 -0.005 0.000 1.025 215 M CA -0.779 54.524 55.300 0.005 0.000 0.954 215 M CB 1.859 34.459 32.600 0.001 0.000 1.639 215 M HN 0.728 nan 8.290 nan 0.000 0.461 216 V N 4.105 124.016 119.914 -0.004 0.000 2.925 216 V HA 1.054 5.174 4.120 0.000 0.000 0.311 216 V C -1.572 174.517 176.094 -0.008 0.000 1.104 216 V CA 0.167 62.459 62.300 -0.012 0.000 0.954 216 V CB 2.015 33.826 31.823 -0.021 0.000 1.022 216 V HN 1.222 nan 8.190 nan 0.000 0.427 217 A N 3.571 126.385 122.820 -0.010 0.000 2.572 217 A HA 0.928 5.248 4.320 0.000 0.000 0.295 217 A C -0.262 177.320 177.584 -0.004 0.000 1.072 217 A CA -0.165 51.871 52.037 -0.003 0.000 0.691 217 A CB 1.868 20.869 19.000 0.002 0.000 1.291 217 A HN 1.576 nan 8.150 nan 0.000 0.404 218 G N -0.120 108.683 108.800 0.006 0.000 2.348 218 G HA2 0.531 4.491 3.960 0.000 0.000 0.312 218 G HA3 0.531 4.491 3.960 0.000 0.000 0.312 218 G C -0.556 174.356 174.900 0.020 0.000 1.126 218 G CA -0.371 44.737 45.100 0.014 0.000 0.865 218 G HN 0.910 nan 8.290 nan 0.000 0.474 219 V N 3.238 123.165 119.914 0.023 0.000 2.455 219 V HA 0.146 4.266 4.120 0.000 0.000 0.273 219 V C 1.238 177.348 176.094 0.027 0.000 1.045 219 V CA 0.042 62.354 62.300 0.019 0.000 0.976 219 V CB 0.821 32.651 31.823 0.012 0.000 0.993 219 V HN 0.772 nan 8.190 nan 0.000 0.475 220 I N 3.165 123.751 120.570 0.027 0.000 4.154 220 I HA 0.589 4.759 4.170 0.000 0.000 0.334 220 I C 0.038 176.174 176.117 0.031 0.000 1.371 220 I CA 0.123 61.442 61.300 0.031 0.000 1.110 220 I CB 1.191 39.211 38.000 0.034 0.000 1.085 220 I HN 0.411 nan 8.210 nan 0.000 0.398 221 V N 1.441 121.370 119.914 0.024 0.000 2.950 221 V HA 0.397 4.517 4.120 0.000 0.000 0.295 221 V C -1.803 174.296 176.094 0.007 0.000 1.297 221 V CA -0.533 61.780 62.300 0.022 0.000 0.962 221 V CB 2.207 34.049 31.823 0.033 0.000 1.081 221 V HN 0.360 nan 8.190 nan 0.000 0.432 222 N N 5.441 124.143 118.700 0.003 0.000 2.437 222 N HA 0.360 5.100 4.740 0.000 0.000 0.259 222 N C 0.680 176.193 175.510 0.005 0.000 0.983 222 N CA -0.587 52.457 53.050 -0.009 0.000 0.937 222 N CB 1.576 40.051 38.487 -0.021 0.000 1.122 222 N HN 0.619 nan 8.380 nan 0.000 0.499 223 R N 1.055 121.562 120.500 0.011 0.000 2.285 223 R HA -0.040 4.300 4.340 0.000 0.000 0.213 223 R C 1.339 177.660 176.300 0.034 0.000 1.068 223 R CA 0.839 56.958 56.100 0.032 0.000 1.004 223 R CB -0.640 29.700 30.300 0.068 0.000 0.873 223 R HN 0.665 nan 8.270 nan 0.000 0.467 224 T N -2.664 111.901 114.554 0.019 0.000 3.160 224 T HA 0.024 4.374 4.350 0.000 0.000 0.257 224 T C 1.411 176.123 174.700 0.020 0.000 1.147 224 T CA 0.538 62.650 62.100 0.020 0.000 1.064 224 T CB 0.199 69.072 68.868 0.008 0.000 0.949 224 T HN 0.290 nan 8.240 nan 0.000 0.526 225 Q N -0.222 119.590 119.800 0.020 0.000 2.620 225 Q HA 0.312 4.652 4.340 0.000 0.000 0.232 225 Q C 0.375 176.391 176.000 0.027 0.000 0.836 225 Q CA 0.048 55.863 55.803 0.020 0.000 0.938 225 Q CB 0.695 29.443 28.738 0.016 0.000 1.242 225 Q HN 0.467 nan 8.270 nan 0.000 0.624 226 Q N -0.306 119.512 119.800 0.029 0.000 2.484 226 Q HA 0.293 4.633 4.340 0.000 0.000 0.285 226 Q C -0.069 175.954 176.000 0.039 0.000 1.097 226 Q CA -0.316 55.509 55.803 0.037 0.000 0.802 226 Q CB 2.256 31.017 28.738 0.038 0.000 1.444 226 Q HN 0.047 nan 8.270 nan 0.000 0.429 227 E N 0.023 120.253 120.200 0.050 0.000 2.166 227 E HA 0.096 4.446 4.350 0.000 0.000 0.192 227 E C 0.003 176.633 176.600 0.049 0.000 0.967 227 E CA 0.551 56.974 56.400 0.039 0.000 0.840 227 E CB 0.656 30.398 29.700 0.071 0.000 0.795 227 E HN 0.325 nan 8.360 nan 0.000 0.470 228 I N 2.241 122.863 120.570 0.087 0.000 2.404 228 I HA 0.292 4.462 4.170 0.000 0.000 0.293 228 I C -2.345 173.823 176.117 0.085 0.000 0.992 228 I CA -3.094 58.278 61.300 0.120 0.000 1.149 228 I CB 0.919 39.007 38.000 0.145 0.000 1.315 228 I HN -0.199 nan 8.210 nan 0.000 0.446 229 P HA 0.107 nan 4.420 nan 0.000 0.270 229 P C -0.683 176.645 177.300 0.047 0.000 1.223 229 P CA -0.202 62.934 63.100 0.059 0.000 0.785 229 P CB 0.429 32.166 31.700 0.061 0.000 0.923 230 N N 0.601 119.322 118.700 0.036 0.000 2.518 230 N HA 0.215 4.955 4.740 0.000 0.000 0.283 230 N C 0.979 176.502 175.510 0.022 0.000 1.119 230 N CA -0.375 52.692 53.050 0.028 0.000 0.983 230 N CB 1.032 39.533 38.487 0.024 0.000 1.139 230 N HN 0.351 nan 8.380 nan 0.000 0.465 231 A N 1.321 124.151 122.820 0.017 0.000 2.067 231 A HA -0.175 4.145 4.320 0.000 0.000 0.219 231 A C 1.899 179.488 177.584 0.008 0.000 1.158 231 A CA 1.117 53.160 52.037 0.010 0.000 0.661 231 A CB -0.463 18.541 19.000 0.006 0.000 0.801 231 A HN 0.849 nan 8.150 nan 0.000 0.452 232 E N -0.649 119.556 120.200 0.010 0.000 2.058 232 E HA -0.222 4.128 4.350 0.000 0.000 0.194 232 E C 1.452 178.055 176.600 0.006 0.000 0.997 232 E CA 1.812 58.216 56.400 0.007 0.000 0.801 232 E CB -0.581 29.123 29.700 0.008 0.000 0.746 232 E HN 0.359 nan 8.360 nan 0.000 0.450 233 T N -1.021 113.539 114.554 0.009 0.000 3.174 233 T HA 0.284 4.634 4.350 0.000 0.000 0.269 233 T C 1.386 176.094 174.700 0.014 0.000 1.017 233 T CA -0.319 61.787 62.100 0.010 0.000 0.899 233 T CB -0.185 68.691 68.868 0.013 0.000 1.077 233 T HN 0.118 nan 8.240 nan 0.000 0.552 234 M N 0.264 119.871 119.600 0.013 0.000 2.159 234 M HA -0.013 4.467 4.480 0.000 0.000 0.263 234 M C 2.114 178.421 176.300 0.010 0.000 1.063 234 M CA 1.706 57.014 55.300 0.014 0.000 1.110 234 M CB -0.006 32.600 32.600 0.011 0.000 1.374 234 M HN 0.176 nan 8.290 nan 0.000 0.411 235 K N -0.764 119.638 120.400 0.003 0.000 2.243 235 K HA -0.079 4.241 4.320 0.000 0.000 0.201 235 K C 1.958 178.557 176.600 -0.002 0.000 1.051 235 K CA 0.613 56.898 56.287 -0.003 0.000 0.970 235 K CB 0.002 32.496 32.500 -0.010 0.000 0.755 235 K HN 0.359 nan 8.250 nan 0.000 0.465 236 Q N 0.186 119.985 119.800 -0.002 0.000 2.230 236 Q HA -0.089 4.251 4.340 0.000 0.000 0.202 236 Q C 1.250 177.256 176.000 0.011 0.000 0.963 236 Q CA 1.256 57.053 55.803 -0.011 0.000 0.866 236 Q CB 0.286 29.015 28.738 -0.015 0.000 0.931 236 Q HN 0.248 nan 8.270 nan 0.000 0.452 237 T N 0.089 114.666 114.554 0.039 0.000 2.937 237 T HA -0.093 4.257 4.350 0.000 0.000 0.260 237 T C 1.457 176.207 174.700 0.083 0.000 1.051 237 T CA 0.827 62.977 62.100 0.083 0.000 1.141 237 T CB -0.020 68.887 68.868 0.064 0.000 0.879 237 T HN 0.365 nan 8.240 nan 0.000 0.459 238 E N 1.182 121.408 120.200 0.044 0.000 2.049 238 E HA -0.162 4.188 4.350 0.000 0.000 0.198 238 E C 2.244 178.866 176.600 0.037 0.000 1.007 238 E CA 1.318 57.736 56.400 0.029 0.000 0.809 238 E CB -0.118 29.586 29.700 0.008 0.000 0.749 238 E HN 0.269 nan 8.360 nan 0.000 0.450 239 S N -0.536 115.181 115.700 0.028 0.000 2.419 239 S HA -0.173 4.297 4.470 0.000 0.000 0.235 239 S C 1.598 176.241 174.600 0.071 0.000 1.019 239 S CA 0.877 59.089 58.200 0.020 0.000 0.982 239 S CB -0.346 62.845 63.200 -0.014 0.000 0.789 239 S HN 0.368 nan 8.310 nan 0.000 0.490 240 H N 1.493 120.555 119.070 -0.014 0.000 2.307 240 H HA 0.171 4.727 4.556 0.000 0.000 0.303 240 H C 2.282 177.602 175.328 -0.013 0.000 1.073 240 H CA 1.536 57.577 56.048 -0.012 0.000 1.338 240 H CB -0.744 29.013 29.762 -0.007 0.000 1.389 240 H HN 0.347 nan 8.280 nan 0.000 0.503 241 A N 0.022 122.898 122.820 0.093 0.000 1.969 241 A HA -0.058 4.262 4.320 0.000 0.000 0.218 241 A C 2.840 180.431 177.584 0.013 0.000 1.169 241 A CA 1.339 53.378 52.037 0.004 0.000 0.635 241 A CB -0.792 18.206 19.000 -0.003 0.000 0.810 241 A HN 0.270 nan 8.150 nan 0.000 0.445 242 V N 0.045 119.974 119.914 0.025 0.000 2.287 242 V HA -0.300 3.820 4.120 0.000 0.000 0.248 242 V C 2.504 178.605 176.094 0.012 0.000 1.053 242 V CA 2.490 64.795 62.300 0.009 0.000 1.027 242 V CB -0.650 31.172 31.823 -0.002 0.000 0.646 242 V HN 0.611 nan 8.190 nan 0.000 0.447 243 K N -0.336 120.083 120.400 0.032 0.000 2.089 243 K HA -0.213 4.107 4.320 0.000 0.000 0.210 243 K C 1.866 178.478 176.600 0.019 0.000 1.048 243 K CA 1.938 58.244 56.287 0.033 0.000 0.926 243 K CB -0.357 32.184 32.500 0.069 0.000 0.714 243 K HN 0.427 nan 8.250 nan 0.000 0.448 244 I N -0.630 119.948 120.570 0.013 0.000 2.252 244 I HA -0.234 3.936 4.170 0.000 0.000 0.245 244 I C 2.134 178.241 176.117 -0.016 0.000 1.102 244 I CA 0.733 62.025 61.300 -0.013 0.000 1.385 244 I CB -0.179 37.794 38.000 -0.046 0.000 1.064 244 I HN 0.014 nan 8.210 nan 0.000 0.414 245 V N 0.161 120.068 119.914 -0.012 0.000 2.427 245 V HA -0.200 3.920 4.120 0.000 0.000 0.248 245 V C 2.350 178.438 176.094 -0.010 0.000 1.051 245 V CA 1.629 63.922 62.300 -0.011 0.000 1.048 245 V CB 0.134 31.954 31.823 -0.005 0.000 0.666 245 V HN 0.219 nan 8.190 nan 0.000 0.456 246 V N -0.017 119.892 119.914 -0.008 0.000 2.358 246 V HA -0.198 3.922 4.120 0.000 0.000 0.246 246 V C 2.500 178.589 176.094 -0.010 0.000 1.047 246 V CA 2.204 64.499 62.300 -0.008 0.000 1.035 246 V CB -0.643 31.175 31.823 -0.008 0.000 0.658 246 V HN 0.658 nan 8.190 nan 0.000 0.452 247 E N 1.056 121.250 120.200 -0.009 0.000 2.051 247 E HA -0.192 4.158 4.350 0.000 0.000 0.192 247 E C 2.137 178.727 176.600 -0.018 0.000 0.991 247 E CA 1.803 58.197 56.400 -0.011 0.000 0.799 247 E CB -0.568 29.126 29.700 -0.010 0.000 0.748 247 E HN 0.483 nan 8.360 nan 0.000 0.449 248 A N 0.890 123.697 122.820 -0.022 0.000 1.908 248 A HA -0.119 4.201 4.320 0.000 0.000 0.218 248 A C 2.474 180.043 177.584 -0.025 0.000 1.181 248 A CA 2.393 54.413 52.037 -0.028 0.000 0.627 248 A CB -1.156 17.826 19.000 -0.031 0.000 0.818 248 A HN 0.411 nan 8.150 nan 0.000 0.445 249 A N -0.486 122.321 122.820 -0.020 0.000 1.883 249 A HA -0.202 4.119 4.320 0.000 0.000 0.217 249 A C 2.219 179.792 177.584 -0.020 0.000 1.186 249 A CA 1.784 53.809 52.037 -0.021 0.000 0.624 249 A CB -0.525 18.465 19.000 -0.018 0.000 0.822 249 A HN 0.534 nan 8.150 nan 0.000 0.444 250 R N -0.875 119.616 120.500 -0.016 0.000 2.113 250 R HA -0.160 4.180 4.340 0.000 0.000 0.244 250 R C 2.422 178.713 176.300 -0.015 0.000 1.142 250 R CA 2.006 58.097 56.100 -0.013 0.000 0.953 250 R CB -0.246 30.047 30.300 -0.011 0.000 0.860 250 R HN 0.507 nan 8.270 nan 0.000 0.438 251 R N -0.209 120.280 120.500 -0.019 0.000 2.189 251 R HA -0.044 4.297 4.340 0.000 0.000 0.223 251 R C 1.637 177.925 176.300 -0.020 0.000 1.092 251 R CA 0.853 56.940 56.100 -0.021 0.000 0.989 251 R CB 0.051 30.334 30.300 -0.028 0.000 0.876 251 R HN 0.224 nan 8.270 nan 0.000 0.457 252 L N 0.273 121.483 121.223 -0.022 0.000 2.607 252 L HA 0.163 4.503 4.340 0.000 0.000 0.228 252 L C 0.428 177.286 176.870 -0.019 0.000 1.123 252 L CA -0.230 54.598 54.840 -0.021 0.000 0.890 252 L CB 0.148 42.192 42.059 -0.025 0.000 1.103 252 L HN 0.044 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 -0.018 0.000 0.813 253 L CB 0.000 42.050 42.059 -0.016 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502