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 1rw0_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNALIVPQWP LPKGVAACSS TRIGGVSLSP YDSLNLGAHC GDNPEHVEEN DATA SEQUENCE RKRLFAAGNL PSKPVWLEQV HGKNVLRLTG EPYASKRADA SYSNTPGTVC DATA SEQUENCE AVMTADCLPV LFCNREGTEV AAAHAGWRGL CEGVLEETVT CFADKPENII DATA SEQUENCE AWLGPAIGPA AFEVGPEVRD AFLAKDAQAD SAFLPHGEKF LADIYQLARQ DATA SEQUENCE RLANTGVEHV YGGDRCTFSE SETFFSYRRD KTTGRMASFI WLI 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 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 N N 1.531 120.227 118.700 -0.007 0.000 2.457 2 N HA 0.199 4.939 4.740 -0.000 0.000 0.180 2 N C 1.264 176.759 175.510 -0.025 0.000 1.050 2 N CA 1.267 54.301 53.050 -0.026 0.000 0.906 2 N CB -0.011 38.450 38.487 -0.044 0.000 0.968 2 N HN 0.521 nan 8.380 nan 0.000 0.445 3 A N -0.337 122.483 122.820 -0.000 0.000 2.208 3 A HA 0.146 4.465 4.320 -0.000 0.000 0.209 3 A C 0.478 178.103 177.584 0.067 0.000 1.161 3 A CA 0.310 52.359 52.037 0.021 0.000 0.782 3 A CB 0.131 19.148 19.000 0.028 0.000 0.816 3 A HN 0.176 nan 8.150 nan 0.000 0.477 4 L N -0.742 120.522 121.223 0.067 0.000 2.445 4 L HA 0.616 4.956 4.340 -0.000 0.000 0.262 4 L C -1.253 175.673 176.870 0.094 0.000 0.974 4 L CA -0.552 54.352 54.840 0.107 0.000 0.822 4 L CB 1.883 44.004 42.059 0.102 0.000 1.339 4 L HN 0.148 nan 8.230 nan 0.000 0.409 5 I N 4.454 125.101 120.570 0.128 0.000 2.354 5 I HA 0.434 4.604 4.170 -0.000 0.000 0.292 5 I C -0.719 175.403 176.117 0.007 0.000 0.989 5 I CA -0.927 60.434 61.300 0.103 0.000 1.188 5 I CB 1.898 40.024 38.000 0.211 0.000 1.342 5 I HN 0.222 nan 8.210 nan 0.000 0.457 6 V N 8.353 128.234 119.914 -0.056 0.000 2.350 6 V HA 0.257 4.377 4.120 -0.000 0.000 0.276 6 V C -2.133 173.755 176.094 -0.342 0.000 1.028 6 V CA -1.773 60.439 62.300 -0.148 0.000 0.860 6 V CB 0.957 32.734 31.823 -0.076 0.000 0.990 6 V HN 0.580 nan 8.190 nan 0.000 0.453 7 P HA 0.062 nan 4.420 nan 0.000 0.263 7 P C -0.487 176.458 177.300 -0.591 0.000 1.195 7 P CA 0.058 62.299 63.100 -1.431 0.000 0.762 7 P CB 0.286 30.657 31.700 -2.215 0.000 0.799 8 Q N 4.094 123.703 119.800 -0.319 0.000 2.406 8 Q HA 0.313 4.653 4.340 -0.000 0.000 0.242 8 Q C -0.469 175.604 176.000 0.123 0.000 1.036 8 Q CA 0.091 55.900 55.803 0.010 0.000 0.904 8 Q CB 0.565 29.354 28.738 0.085 0.000 1.244 8 Q HN 0.545 nan 8.270 nan 0.000 0.478 9 W N 1.714 122.836 121.300 -0.296 0.000 3.059 9 W HA 0.408 5.068 4.660 -0.000 0.000 0.329 9 W C -3.023 173.219 176.519 -0.463 0.000 1.246 9 W CA -2.300 54.659 57.345 -0.643 0.000 1.190 9 W CB -0.724 28.213 29.460 -0.872 0.000 1.423 9 W HN 0.178 nan 8.180 nan 0.000 0.571 10 P HA 0.133 nan 4.420 nan 0.000 0.231 10 P C 0.160 177.136 177.300 -0.541 0.000 1.756 10 P CA 0.008 62.889 63.100 -0.364 0.000 0.990 10 P CB -0.447 31.100 31.700 -0.254 0.000 1.973 11 L N 3.868 124.675 121.223 -0.693 0.000 2.584 11 L HA 0.151 4.491 4.340 -0.000 0.000 0.272 11 L C -1.590 175.011 176.870 -0.447 0.000 1.195 11 L CA -1.320 53.045 54.840 -0.792 0.000 0.920 11 L CB -0.538 41.133 42.059 -0.647 0.000 1.173 11 L HN 0.173 nan 8.230 nan 0.000 0.489 12 P HA 0.063 nan 4.420 nan 0.000 0.272 12 P C 0.095 177.273 177.300 -0.204 0.000 1.230 12 P CA -0.337 62.616 63.100 -0.246 0.000 0.788 12 P CB 0.663 32.241 31.700 -0.203 0.000 0.949 13 K N 1.178 121.492 120.400 -0.144 0.000 2.052 13 K HA -0.159 4.161 4.320 -0.000 0.000 0.215 13 K C 1.920 178.453 176.600 -0.111 0.000 1.053 13 K CA 2.126 58.344 56.287 -0.114 0.000 0.934 13 K CB -1.014 31.438 32.500 -0.080 0.000 0.717 13 K HN 0.664 nan 8.250 nan 0.000 0.450 14 G N 1.014 109.752 108.800 -0.102 0.000 3.279 14 G HA2 0.207 4.167 3.960 -0.000 0.000 0.230 14 G HA3 0.207 4.167 3.960 -0.000 0.000 0.230 14 G C -0.205 174.620 174.900 -0.126 0.000 1.230 14 G CA -0.218 44.829 45.100 -0.088 0.000 0.891 14 G HN -0.006 nan 8.290 nan 0.000 0.518 15 V N -0.256 119.541 119.914 -0.194 0.000 2.823 15 V HA 0.852 4.972 4.120 -0.000 0.000 0.312 15 V C -0.136 175.718 176.094 -0.400 0.000 1.072 15 V CA -0.852 61.278 62.300 -0.283 0.000 0.937 15 V CB 1.673 33.333 31.823 -0.273 0.000 1.013 15 V HN 0.332 nan 8.190 nan 0.000 0.430 16 A N 2.468 124.871 122.820 -0.695 0.000 2.498 16 A HA 1.066 5.386 4.320 -0.000 0.000 0.298 16 A C -0.597 176.315 177.584 -1.120 0.000 1.075 16 A CA -0.161 51.333 52.037 -0.905 0.000 0.714 16 A CB 2.050 20.387 19.000 -1.105 0.000 1.299 16 A HN 1.947 nan 8.150 nan 0.000 0.407 17 A N -0.229 122.186 122.820 -0.676 0.000 2.605 17 A HA 0.800 5.120 4.320 -0.000 0.000 0.294 17 A C -0.557 176.961 177.584 -0.110 0.000 1.062 17 A CA 0.008 51.839 52.037 -0.342 0.000 0.682 17 A CB 0.588 19.549 19.000 -0.065 0.000 1.278 17 A HN 2.695 nan 8.150 nan 0.000 0.410 18 C N -0.663 118.705 119.300 0.115 0.000 3.311 18 C HA 0.945 5.405 4.460 -0.000 0.000 0.325 18 C C -0.518 174.666 174.990 0.324 0.000 1.352 18 C CA -0.500 58.618 59.018 0.166 0.000 1.308 18 C CB 1.083 28.965 27.740 0.236 0.000 1.619 18 C HN 1.693 nan 8.230 nan 0.000 0.469 19 S N 0.846 116.711 115.700 0.276 0.000 2.571 19 S HA 0.813 5.282 4.470 -0.000 0.000 0.284 19 S C -0.207 174.607 174.600 0.356 0.000 1.128 19 S CA 0.203 58.613 58.200 0.349 0.000 0.970 19 S CB 1.582 64.977 63.200 0.323 0.000 1.039 19 S HN 1.910 nan 8.310 nan 0.000 0.485 20 S N 2.818 118.767 115.700 0.416 0.000 2.632 20 S HA 0.790 5.260 4.470 -0.000 0.000 0.267 20 S C 0.384 175.176 174.600 0.320 0.000 1.276 20 S CA -0.132 58.281 58.200 0.356 0.000 0.998 20 S CB 1.098 64.546 63.200 0.414 0.000 0.953 20 S HN 0.951 nan 8.310 nan 0.000 0.547 21 T N -2.147 112.529 114.554 0.203 0.000 2.724 21 T HA 0.503 4.853 4.350 -0.000 0.000 0.274 21 T C 0.792 175.467 174.700 -0.041 0.000 0.984 21 T CA -0.931 61.215 62.100 0.077 0.000 1.024 21 T CB 1.090 69.893 68.868 -0.108 0.000 1.320 21 T HN 0.837 nan 8.240 nan 0.000 0.555 22 R N -0.210 120.105 120.500 -0.308 0.000 2.297 22 R HA 0.328 4.668 4.340 -0.000 0.000 0.197 22 R C 0.267 176.441 176.300 -0.210 0.000 0.943 22 R CA -0.083 55.712 56.100 -0.508 0.000 1.038 22 R CB -0.505 29.090 30.300 -1.175 0.000 0.957 22 R HN 0.592 nan 8.270 nan 0.000 0.484 23 I N 1.244 121.724 120.570 -0.150 0.000 2.472 23 I HA 0.266 4.436 4.170 -0.000 0.000 0.290 23 I C 0.814 176.913 176.117 -0.030 0.000 1.016 23 I CA 0.616 61.863 61.300 -0.088 0.000 1.348 23 I CB 1.552 39.492 38.000 -0.101 0.000 1.417 23 I HN 0.464 nan 8.210 nan 0.000 0.521 24 G N 3.571 112.358 108.800 -0.022 0.000 2.157 24 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.239 24 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.239 24 G C 0.285 175.183 174.900 -0.003 0.000 0.982 24 G CA -0.147 44.948 45.100 -0.009 0.000 0.650 24 G HN 1.033 nan 8.290 nan 0.000 0.527 25 G N -1.687 107.117 108.800 0.006 0.000 2.702 25 G HA2 0.627 4.587 3.960 -0.000 0.000 0.254 25 G HA3 0.627 4.587 3.960 -0.000 0.000 0.254 25 G C 0.634 175.506 174.900 -0.046 0.000 1.380 25 G CA 0.505 45.604 45.100 -0.001 0.000 1.042 25 G HN 1.026 nan 8.290 nan 0.000 0.557 26 V N -0.425 119.429 119.914 -0.100 0.000 3.398 26 V HA 0.302 4.422 4.120 -0.000 0.000 0.298 26 V C 0.743 176.588 176.094 -0.415 0.000 1.496 26 V CA 0.117 62.270 62.300 -0.245 0.000 1.044 26 V CB 0.087 31.727 31.823 -0.305 0.000 0.880 26 V HN 0.508 nan 8.190 nan 0.000 0.443 27 S N 1.327 116.932 115.700 -0.158 0.000 2.585 27 S HA 0.559 5.029 4.470 -0.000 0.000 0.273 27 S C -0.189 174.463 174.600 0.087 0.000 1.339 27 S CA -0.134 58.072 58.200 0.011 0.000 1.028 27 S CB 1.049 64.348 63.200 0.164 0.000 0.906 27 S HN 0.364 nan 8.310 nan 0.000 0.528 28 L N 1.160 122.498 121.223 0.192 0.000 2.358 28 L HA 0.472 4.812 4.340 -0.000 0.000 0.268 28 L C 0.843 177.819 176.870 0.178 0.000 1.032 28 L CA -0.810 54.124 54.840 0.157 0.000 0.805 28 L CB 1.066 43.219 42.059 0.156 0.000 1.253 28 L HN 0.583 nan 8.230 nan 0.000 0.452 29 S N 1.614 117.372 115.700 0.096 0.000 2.561 29 S HA 0.041 4.511 4.470 -0.000 0.000 0.294 29 S C -1.395 173.183 174.600 -0.036 0.000 1.294 29 S CA -0.745 57.472 58.200 0.028 0.000 1.055 29 S CB 0.321 63.526 63.200 0.009 0.000 0.819 29 S HN 0.538 nan 8.310 nan 0.000 0.503 30 P HA 0.151 nan 4.420 nan 0.000 0.257 30 P C -0.525 176.572 177.300 -0.338 0.000 1.325 30 P CA 0.253 63.171 63.100 -0.303 0.000 0.850 30 P CB -0.245 31.227 31.700 -0.380 0.000 1.324 31 Y N 0.501 120.835 120.300 0.057 0.000 2.607 31 Y HA 0.091 4.641 4.550 -0.000 0.000 0.266 31 Y C 0.684 176.727 175.900 0.237 0.000 1.178 31 Y CA -1.275 56.831 58.100 0.009 0.000 1.226 31 Y CB -0.449 37.956 38.460 -0.091 0.000 1.144 31 Y HN -0.018 nan 8.280 nan 0.000 0.528 32 D N 0.502 121.090 120.400 0.314 0.000 2.819 32 D HA -0.062 4.578 4.640 -0.000 0.000 0.236 32 D C 0.703 177.154 176.300 0.251 0.000 1.181 32 D CA 1.233 55.372 54.000 0.232 0.000 0.855 32 D CB 1.002 41.876 40.800 0.122 0.000 1.146 32 D HN 0.299 nan 8.370 nan 0.000 0.540 33 S N 0.830 116.632 115.700 0.169 0.000 4.101 33 S HA -0.260 4.210 4.470 -0.000 0.000 0.628 33 S C -0.123 174.587 174.600 0.184 0.000 1.931 33 S CA 0.160 58.428 58.200 0.113 0.000 4.066 33 S CB -1.210 62.022 63.200 0.053 0.000 0.219 33 S HN 0.582 nan 8.310 nan 0.000 0.588 34 L N 3.927 125.267 121.223 0.195 0.000 2.511 34 L HA 0.342 4.682 4.340 -0.000 0.000 0.239 34 L C 0.460 177.570 176.870 0.400 0.000 1.400 34 L CA 0.609 55.581 54.840 0.219 0.000 1.226 34 L CB -1.533 40.614 42.059 0.146 0.000 1.475 34 L HN 0.452 nan 8.230 nan 0.000 0.428 35 N N 1.582 120.477 118.700 0.326 0.000 2.422 35 N HA 0.122 4.862 4.740 -0.000 0.000 0.264 35 N C 0.494 176.040 175.510 0.060 0.000 1.063 35 N CA -0.421 52.731 53.050 0.171 0.000 0.959 35 N CB 0.779 39.238 38.487 -0.046 0.000 1.087 35 N HN 0.500 nan 8.380 nan 0.000 0.483 36 L N 2.577 123.840 121.223 0.066 0.000 2.640 36 L HA 0.303 4.643 4.340 -0.000 0.000 0.230 36 L C 1.330 178.085 176.870 -0.192 0.000 1.123 36 L CA -0.358 54.485 54.840 0.005 0.000 0.900 36 L CB 0.266 42.437 42.059 0.186 0.000 1.146 36 L HN 0.521 nan 8.230 nan 0.000 0.484 37 G N -0.203 108.468 108.800 -0.215 0.000 2.355 37 G HA2 0.405 4.364 3.960 -0.000 0.000 0.276 37 G HA3 0.405 4.364 3.960 -0.000 0.000 0.276 37 G C 0.633 175.310 174.900 -0.371 0.000 1.198 37 G CA 0.182 45.095 45.100 -0.312 0.000 0.876 37 G HN 0.205 nan 8.290 nan 0.000 0.478 38 A N 2.336 124.845 122.820 -0.518 0.000 2.308 38 A HA 0.225 4.545 4.320 -0.000 0.000 0.217 38 A C 0.919 178.076 177.584 -0.712 0.000 1.216 38 A CA 0.155 51.824 52.037 -0.615 0.000 0.864 38 A CB 0.083 18.663 19.000 -0.701 0.000 0.902 38 A HN 0.681 nan 8.150 nan 0.000 0.499 39 H N -1.021 117.948 119.070 -0.169 0.000 2.492 39 H HA 0.162 4.718 4.556 0.000 0.000 0.264 39 H C 0.602 175.879 175.328 -0.084 0.000 1.150 39 H CA 0.231 56.209 56.048 -0.117 0.000 0.962 39 H CB -0.221 29.480 29.762 -0.102 0.000 1.766 39 H HN 0.606 nan 8.280 nan 0.000 0.589 40 C N -2.467 116.802 119.300 -0.052 0.000 3.243 40 C HA 0.668 5.128 4.460 -0.000 0.000 0.286 40 C C 1.718 176.742 174.990 0.057 0.000 1.373 40 C CA 0.032 59.069 59.018 0.032 0.000 1.749 40 C CB -0.354 27.424 27.740 0.063 0.000 2.313 40 C HN 0.613 nan 8.230 nan 0.000 0.644 41 G N 1.018 109.771 108.800 -0.078 0.000 2.159 41 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.227 41 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.227 41 G C -0.364 174.365 174.900 -0.285 0.000 0.986 41 G CA 0.364 45.434 45.100 -0.049 0.000 0.651 41 G HN 0.582 nan 8.290 nan 0.000 0.523 42 D N 0.164 120.121 120.400 -0.738 0.000 2.411 42 D HA 0.346 4.986 4.640 -0.000 0.000 0.251 42 D C 0.617 176.700 176.300 -0.362 0.000 1.201 42 D CA -0.615 52.868 54.000 -0.861 0.000 0.996 42 D CB 0.386 40.528 40.800 -1.096 0.000 1.101 42 D HN 0.064 nan 8.370 nan 0.000 0.504 43 N N 0.908 119.452 118.700 -0.260 0.000 2.431 43 N HA 0.046 4.785 4.740 -0.000 0.000 0.265 43 N C -1.795 173.589 175.510 -0.209 0.000 1.184 43 N CA -1.319 51.585 53.050 -0.243 0.000 0.943 43 N CB 1.173 39.403 38.487 -0.429 0.000 1.080 43 N HN 0.189 nan 8.380 nan 0.000 0.477 44 P HA -0.155 nan 4.420 nan 0.000 0.218 44 P C 0.493 177.729 177.300 -0.107 0.000 1.148 44 P CA 1.396 64.410 63.100 -0.144 0.000 0.822 44 P CB 0.462 32.092 31.700 -0.118 0.000 0.784 45 E N -0.797 119.334 120.200 -0.115 0.000 2.072 45 E HA -0.189 4.161 4.350 -0.000 0.000 0.191 45 E C 2.179 178.799 176.600 0.035 0.000 0.985 45 E CA 0.918 57.282 56.400 -0.060 0.000 0.801 45 E CB -0.592 29.056 29.700 -0.086 0.000 0.750 45 E HN 0.555 nan 8.360 nan 0.000 0.452 46 H N -0.261 118.767 119.070 -0.070 0.000 2.357 46 H HA -0.070 4.486 4.556 -0.000 0.000 0.301 46 H C 2.269 177.548 175.328 -0.082 0.000 1.082 46 H CA 0.834 56.844 56.048 -0.062 0.000 1.342 46 H CB 0.274 30.005 29.762 -0.052 0.000 1.389 46 H HN -0.016 nan 8.280 nan 0.000 0.511 47 V N 1.288 121.206 119.914 0.007 0.000 2.407 47 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 47 V C 1.966 178.012 176.094 -0.079 0.000 1.055 47 V CA 1.828 64.085 62.300 -0.073 0.000 1.049 47 V CB -0.377 31.353 31.823 -0.156 0.000 0.662 47 V HN 0.486 nan 8.190 nan 0.000 0.455 48 E N -0.044 120.117 120.200 -0.064 0.000 2.051 48 E HA -0.276 4.074 4.350 -0.000 0.000 0.192 48 E C 2.245 178.791 176.600 -0.090 0.000 0.991 48 E CA 1.404 57.761 56.400 -0.071 0.000 0.799 48 E CB -0.146 29.530 29.700 -0.040 0.000 0.748 48 E HN 0.581 nan 8.360 nan 0.000 0.449 49 E N 1.393 121.564 120.200 -0.047 0.000 2.077 49 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 49 E C 1.682 178.228 176.600 -0.089 0.000 0.989 49 E CA 1.293 57.661 56.400 -0.053 0.000 0.800 49 E CB -0.114 29.578 29.700 -0.012 0.000 0.746 49 E HN 0.125 nan 8.360 nan 0.000 0.452 50 N N 0.450 119.105 118.700 -0.076 0.000 2.120 50 N HA -0.131 4.608 4.740 -0.000 0.000 0.188 50 N C 1.825 177.236 175.510 -0.165 0.000 1.024 50 N CA 1.260 54.268 53.050 -0.070 0.000 0.852 50 N CB -0.303 38.177 38.487 -0.011 0.000 1.003 50 N HN 0.215 nan 8.380 nan 0.000 0.424 51 R N 1.108 121.440 120.500 -0.280 0.000 2.081 51 R HA 0.006 4.346 4.340 -0.000 0.000 0.235 51 R C 2.108 177.799 176.300 -1.015 0.000 1.131 51 R CA 1.068 56.739 56.100 -0.715 0.000 0.960 51 R CB -0.079 29.845 30.300 -0.627 0.000 0.856 51 R HN 0.286 nan 8.270 nan 0.000 0.436 52 K N 0.272 120.372 120.400 -0.500 0.000 2.057 52 K HA -0.135 4.185 4.320 -0.000 0.000 0.207 52 K C 2.213 178.708 176.600 -0.175 0.000 1.049 52 K CA 1.269 57.388 56.287 -0.280 0.000 0.931 52 K CB -0.099 32.325 32.500 -0.125 0.000 0.714 52 K HN 0.163 nan 8.250 nan 0.000 0.440 53 R N 0.596 121.008 120.500 -0.147 0.000 2.073 53 R HA -0.139 4.201 4.340 -0.000 0.000 0.234 53 R C 2.419 178.696 176.300 -0.039 0.000 1.134 53 R CA 1.190 57.248 56.100 -0.069 0.000 0.952 53 R CB -0.518 29.753 30.300 -0.048 0.000 0.850 53 R HN 0.109 nan 8.270 nan 0.000 0.433 54 L N 0.571 121.758 121.223 -0.060 0.000 2.027 54 L HA -0.096 4.244 4.340 -0.000 0.000 0.206 54 L C 1.979 178.917 176.870 0.113 0.000 1.074 54 L CA 1.625 56.491 54.840 0.042 0.000 0.745 54 L CB -0.528 41.598 42.059 0.112 0.000 0.898 54 L HN 0.116 nan 8.230 nan 0.000 0.433 55 F N -0.503 119.364 119.950 -0.138 0.000 2.126 55 F HA -0.300 4.227 4.527 0.000 0.000 0.299 55 F C 2.463 178.160 175.800 -0.171 0.000 1.096 55 F CA 0.472 58.335 58.000 -0.227 0.000 1.255 55 F CB -0.607 38.283 39.000 -0.183 0.000 0.997 55 F HN 0.304 nan 8.300 nan 0.000 0.479 56 A N 0.272 123.147 122.820 0.092 0.000 1.872 56 A HA -0.031 4.289 4.320 -0.000 0.000 0.214 56 A C 2.337 179.936 177.584 0.025 0.000 1.187 56 A CA 1.415 53.471 52.037 0.033 0.000 0.614 56 A CB -1.048 17.963 19.000 0.018 0.000 0.826 56 A HN 0.306 nan 8.150 nan 0.000 0.442 57 A N -0.640 122.199 122.820 0.033 0.000 1.972 57 A HA 0.155 4.475 4.320 -0.000 0.000 0.219 57 A C 2.241 179.859 177.584 0.056 0.000 1.169 57 A CA 1.779 53.839 52.037 0.039 0.000 0.635 57 A CB -1.051 17.974 19.000 0.041 0.000 0.810 57 A HN 0.736 nan 8.150 nan 0.000 0.446 58 G N -1.691 107.142 108.800 0.055 0.000 2.777 58 G HA2 0.026 3.986 3.960 -0.000 0.000 0.211 58 G HA3 0.026 3.986 3.960 -0.000 0.000 0.211 58 G C 0.632 175.609 174.900 0.129 0.000 1.149 58 G CA 0.557 45.717 45.100 0.101 0.000 0.785 58 G HN 0.501 nan 8.290 nan 0.000 0.536 59 N N -0.293 118.422 118.700 0.025 0.000 2.756 59 N HA -0.135 4.605 4.740 -0.000 0.000 0.248 59 N C 0.128 175.544 175.510 -0.156 0.000 1.062 59 N CA 0.263 53.313 53.050 0.000 0.000 0.696 59 N CB -1.378 37.165 38.487 0.094 0.000 0.946 59 N HN 0.284 nan 8.380 nan 0.000 0.548 60 L N 0.834 121.785 121.223 -0.453 0.000 2.456 60 L HA 0.136 4.476 4.340 -0.000 0.000 0.272 60 L C -0.272 176.195 176.870 -0.672 0.000 1.189 60 L CA -1.032 53.199 54.840 -1.015 0.000 0.846 60 L CB 0.105 41.529 42.059 -1.059 0.000 1.111 60 L HN 0.066 nan 8.230 nan 0.000 0.475 61 P HA -0.034 nan 4.420 nan 0.000 0.227 61 P C 0.169 177.272 177.300 -0.329 0.000 1.161 61 P CA 0.603 63.465 63.100 -0.396 0.000 0.788 61 P CB 0.531 32.039 31.700 -0.320 0.000 0.822 62 S N -2.161 113.281 115.700 -0.431 0.000 2.643 62 S HA 0.404 4.874 4.470 -0.000 0.000 0.270 62 S C -0.841 173.493 174.600 -0.442 0.000 1.166 62 S CA -1.079 56.926 58.200 -0.325 0.000 0.815 62 S CB 1.422 64.484 63.200 -0.231 0.000 1.139 62 S HN -0.193 nan 8.310 nan 0.000 0.472 63 K N 2.159 122.358 120.400 -0.334 0.000 2.401 63 K HA 0.317 4.636 4.320 -0.000 0.000 0.278 63 K C -2.278 174.034 176.600 -0.480 0.000 1.018 63 K CA -1.402 54.633 56.287 -0.419 0.000 0.981 63 K CB 0.053 32.468 32.500 -0.141 0.000 0.933 63 K HN 0.472 nan 8.250 nan 0.000 0.477 64 P HA -0.030 nan 4.420 nan 0.000 0.268 64 P C -0.331 176.610 177.300 -0.597 0.000 1.205 64 P CA -0.177 62.504 63.100 -0.697 0.000 0.771 64 P CB 0.590 31.692 31.700 -0.995 0.000 0.858 65 V N 4.141 123.841 119.914 -0.358 0.000 2.223 65 V HA 0.039 4.159 4.120 -0.000 0.000 0.249 65 V C 0.547 176.571 176.094 -0.115 0.000 1.233 65 V CA -0.393 61.803 62.300 -0.173 0.000 1.131 65 V CB -1.694 30.075 31.823 -0.090 0.000 1.298 65 V HN 0.532 nan 8.190 nan 0.000 0.498 66 W N 4.117 125.438 121.300 0.036 0.000 2.231 66 W HA 0.320 4.980 4.660 -0.000 0.000 0.341 66 W C 0.298 176.811 176.519 -0.010 0.000 1.298 66 W CA -0.417 56.945 57.345 0.029 0.000 1.266 66 W CB 0.315 29.813 29.460 0.063 0.000 1.172 66 W HN 0.330 nan 8.180 nan 0.000 0.568 67 L N 2.204 123.582 121.223 0.258 0.000 2.334 67 L HA 0.338 4.678 4.340 -0.000 0.000 0.270 67 L C 0.137 177.046 176.870 0.065 0.000 1.018 67 L CA -1.185 53.713 54.840 0.097 0.000 0.811 67 L CB 1.186 43.270 42.059 0.042 0.000 1.271 67 L HN 0.367 nan 8.230 nan 0.000 0.443 68 E N 1.898 122.109 120.200 0.018 0.000 1.924 68 E HA 0.139 4.489 4.350 -0.000 0.000 0.261 68 E C -0.980 175.598 176.600 -0.037 0.000 1.088 68 E CA -0.279 56.113 56.400 -0.012 0.000 0.909 68 E CB 0.317 30.009 29.700 -0.014 0.000 1.112 68 E HN 0.422 nan 8.360 nan 0.000 0.425 69 Q N 1.300 121.054 119.800 -0.077 0.000 2.297 69 Q HA 0.087 4.426 4.340 -0.000 0.000 0.267 69 Q C 0.734 176.665 176.000 -0.114 0.000 1.006 69 Q CA -0.080 55.649 55.803 -0.125 0.000 0.896 69 Q CB 1.139 29.688 28.738 -0.315 0.000 1.186 69 Q HN 0.452 nan 8.270 nan 0.000 0.392 70 V N -0.723 119.155 119.914 -0.061 0.000 3.078 70 V HA 0.131 4.251 4.120 -0.000 0.000 0.344 70 V C 0.132 176.268 176.094 0.070 0.000 1.409 70 V CA -0.502 61.799 62.300 0.002 0.000 1.146 70 V CB -0.452 31.376 31.823 0.007 0.000 1.126 70 V HN 0.993 nan 8.190 nan 0.000 0.513 71 H N -0.164 118.937 119.070 0.053 0.000 2.820 71 H HA -0.160 4.396 4.556 -0.000 0.000 0.295 71 H C 0.993 176.262 175.328 -0.098 0.000 1.187 71 H CA 1.016 57.041 56.048 -0.039 0.000 1.144 71 H CB -1.279 28.412 29.762 -0.117 0.000 1.354 71 H HN 0.802 nan 8.280 nan 0.000 0.395 72 G N 0.240 109.044 108.800 0.008 0.000 2.782 72 G HA2 0.472 4.432 3.960 -0.000 0.000 0.201 72 G HA3 0.472 4.432 3.960 -0.000 0.000 0.201 72 G C 0.772 175.659 174.900 -0.021 0.000 1.374 72 G CA -0.037 45.053 45.100 -0.018 0.000 1.039 72 G HN 0.242 nan 8.290 nan 0.000 0.576 73 K N -0.773 119.618 120.400 -0.015 0.000 2.564 73 K HA 0.255 4.575 4.320 -0.000 0.000 0.201 73 K C -0.340 176.261 176.600 0.002 0.000 1.086 73 K CA -0.525 55.758 56.287 -0.006 0.000 1.062 73 K CB 0.255 32.747 32.500 -0.013 0.000 0.849 73 K HN 0.173 nan 8.250 nan 0.000 0.529 74 N N 1.591 120.292 118.700 0.002 0.000 2.520 74 N HA 0.124 4.864 4.740 -0.000 0.000 0.273 74 N C -0.715 174.801 175.510 0.009 0.000 1.155 74 N CA -0.217 52.834 53.050 0.001 0.000 0.967 74 N CB 1.984 40.470 38.487 -0.003 0.000 1.092 74 N HN -0.069 nan 8.380 nan 0.000 0.457 75 V N 2.609 122.526 119.914 0.004 0.000 2.459 75 V HA 0.265 4.385 4.120 -0.000 0.000 0.295 75 V C -0.051 176.045 176.094 0.004 0.000 1.029 75 V CA -0.889 61.420 62.300 0.014 0.000 0.874 75 V CB 1.643 33.471 31.823 0.008 0.000 0.985 75 V HN 0.425 nan 8.190 nan 0.000 0.438 76 L N 6.358 127.581 121.223 -0.001 0.000 2.262 76 L HA 0.514 4.854 4.340 -0.000 0.000 0.288 76 L C 0.371 177.248 176.870 0.011 0.000 1.035 76 L CA -0.062 54.756 54.840 -0.038 0.000 0.820 76 L CB 0.740 42.714 42.059 -0.141 0.000 1.204 76 L HN 0.546 nan 8.230 nan 0.000 0.424 77 R N 5.670 126.209 120.500 0.065 0.000 2.370 77 R HA 0.251 4.591 4.340 -0.000 0.000 0.309 77 R C -0.485 175.914 176.300 0.164 0.000 1.059 77 R CA -0.230 55.966 56.100 0.159 0.000 0.981 77 R CB 0.333 30.723 30.300 0.151 0.000 0.972 77 R HN 0.647 nan 8.270 nan 0.000 0.437 78 L N 4.441 125.746 121.223 0.136 0.000 2.382 78 L HA 0.048 4.388 4.340 -0.000 0.000 0.259 78 L C 1.430 178.439 176.870 0.230 0.000 1.291 78 L CA 0.005 54.959 54.840 0.191 0.000 1.176 78 L CB -0.132 41.974 42.059 0.078 0.000 1.373 78 L HN 0.782 nan 8.230 nan 0.000 0.426 79 T N -2.840 111.897 114.554 0.305 0.000 3.081 79 T HA 0.332 4.682 4.350 -0.000 0.000 0.250 79 T C 0.786 175.489 174.700 0.003 0.000 1.100 79 T CA 0.206 62.385 62.100 0.131 0.000 1.038 79 T CB 0.542 69.475 68.868 0.108 0.000 0.962 79 T HN 0.583 nan 8.240 nan 0.000 0.516 80 G N 0.682 109.431 108.800 -0.085 0.000 2.196 80 G HA2 0.168 4.128 3.960 -0.000 0.000 0.215 80 G HA3 0.168 4.128 3.960 -0.000 0.000 0.215 80 G C -0.031 174.447 174.900 -0.703 0.000 1.640 80 G CA -0.383 44.557 45.100 -0.266 0.000 0.946 80 G HN 0.031 nan 8.290 nan 0.000 0.710 81 E N 0.418 120.409 120.200 -0.347 0.000 2.335 81 E HA -0.235 4.115 4.350 -0.000 0.000 0.236 81 E C -1.166 175.183 176.600 -0.418 0.000 1.103 81 E CA 1.940 58.194 56.400 -0.244 0.000 1.010 81 E CB -0.637 29.024 29.700 -0.065 0.000 0.859 81 E HN 0.416 nan 8.360 nan 0.000 0.473 82 P HA -0.021 nan 4.420 nan 0.000 0.259 82 P C -1.176 175.930 177.300 -0.324 0.000 1.635 82 P CA 0.592 63.541 63.100 -0.252 0.000 1.199 82 P CB -0.520 31.079 31.700 -0.169 0.000 1.850 83 Y N 0.500 120.809 120.300 0.015 0.000 2.387 83 Y HA 0.445 4.995 4.550 -0.000 0.000 0.330 83 Y C 1.700 177.609 175.900 0.015 0.000 1.133 83 Y CA -0.856 57.254 58.100 0.017 0.000 1.152 83 Y CB 1.085 39.558 38.460 0.022 0.000 1.215 83 Y HN 0.205 nan 8.280 nan 0.000 0.466 84 A N 1.356 124.285 122.820 0.182 0.000 2.014 84 A HA 0.124 4.444 4.320 -0.000 0.000 0.218 84 A C 0.645 178.287 177.584 0.096 0.000 1.163 84 A CA 1.341 53.440 52.037 0.103 0.000 0.652 84 A CB -0.037 19.007 19.000 0.074 0.000 0.808 84 A HN 0.458 nan 8.150 nan 0.000 0.449 85 S N -1.792 113.977 115.700 0.116 0.000 2.583 85 S HA 0.351 4.821 4.470 -0.000 0.000 0.294 85 S C -0.658 173.958 174.600 0.026 0.000 1.121 85 S CA -0.656 57.583 58.200 0.065 0.000 0.910 85 S CB 0.803 64.025 63.200 0.038 0.000 1.102 85 S HN 0.258 nan 8.310 nan 0.000 0.451 86 K N 2.197 122.599 120.400 0.003 0.000 2.437 86 K HA 0.203 4.523 4.320 -0.000 0.000 0.205 86 K C 0.506 177.085 176.600 -0.034 0.000 1.026 86 K CA -0.250 56.000 56.287 -0.061 0.000 1.153 86 K CB 0.230 32.705 32.500 -0.042 0.000 0.863 86 K HN 0.368 nan 8.250 nan 0.000 0.502 87 R N 1.918 122.408 120.500 -0.016 0.000 2.853 87 R HA 0.141 4.481 4.340 -0.000 0.000 0.238 87 R C -0.943 175.348 176.300 -0.015 0.000 1.538 87 R CA -0.028 56.065 56.100 -0.013 0.000 1.166 87 R CB -0.033 30.264 30.300 -0.005 0.000 1.201 87 R HN 0.160 nan 8.270 nan 0.000 0.606 88 A N 1.804 124.614 122.820 -0.016 0.000 2.602 88 A HA 0.348 4.668 4.320 -0.000 0.000 0.290 88 A C -0.831 176.761 177.584 0.012 0.000 1.114 88 A CA -0.803 51.230 52.037 -0.006 0.000 0.683 88 A CB 1.581 20.570 19.000 -0.018 0.000 1.281 88 A HN 0.596 nan 8.150 nan 0.000 0.416 89 D N -0.129 120.294 120.400 0.038 0.000 2.535 89 D HA 0.481 5.121 4.640 -0.000 0.000 0.229 89 D C -0.120 176.251 176.300 0.119 0.000 1.238 89 D CA 1.045 55.100 54.000 0.092 0.000 0.824 89 D CB 1.159 42.018 40.800 0.098 0.000 1.045 89 D HN 0.886 nan 8.370 nan 0.000 0.500 90 A N 0.617 123.490 122.820 0.088 0.000 2.599 90 A HA 0.566 4.886 4.320 -0.000 0.000 0.294 90 A C -0.905 176.730 177.584 0.084 0.000 1.055 90 A CA -0.572 51.535 52.037 0.116 0.000 0.683 90 A CB 1.472 20.549 19.000 0.129 0.000 1.278 90 A HN -0.004 nan 8.150 nan 0.000 0.412 91 S N 0.231 115.996 115.700 0.107 0.000 2.570 91 S HA 0.827 5.297 4.470 -0.000 0.000 0.286 91 S C -1.058 173.626 174.600 0.139 0.000 1.099 91 S CA -0.627 57.622 58.200 0.081 0.000 0.913 91 S CB 1.608 64.823 63.200 0.024 0.000 1.085 91 S HN 1.757 nan 8.310 nan 0.000 0.480 92 Y N 0.922 121.205 120.300 -0.029 0.000 2.462 92 Y HA 0.738 5.288 4.550 0.000 0.000 0.346 92 Y C -0.654 175.201 175.900 -0.075 0.000 0.976 92 Y CA -0.309 57.740 58.100 -0.085 0.000 1.044 92 Y CB 2.104 40.467 38.460 -0.162 0.000 1.230 92 Y HN 0.996 nan 8.280 nan 0.000 0.455 93 S N 3.307 118.428 115.700 -0.965 0.000 2.536 93 S HA 0.387 4.857 4.470 -0.000 0.000 0.271 93 S C -1.190 172.944 174.600 -0.777 0.000 1.134 93 S CA -0.607 57.205 58.200 -0.647 0.000 0.897 93 S CB 0.757 63.811 63.200 -0.244 0.000 1.094 93 S HN 0.880 nan 8.310 nan 0.000 0.473 94 N N 1.162 119.609 118.700 -0.422 0.000 2.240 94 N HA 0.175 4.915 4.740 -0.000 0.000 0.240 94 N C -0.973 174.475 175.510 -0.102 0.000 1.277 94 N CA -0.285 52.619 53.050 -0.243 0.000 0.873 94 N CB 0.616 39.034 38.487 -0.116 0.000 1.222 94 N HN 0.358 nan 8.380 nan 0.000 0.507 95 T N 2.113 116.613 114.554 -0.090 0.000 2.772 95 T HA 0.447 4.797 4.350 -0.000 0.000 0.288 95 T C -2.822 171.868 174.700 -0.016 0.000 0.994 95 T CA -1.249 60.829 62.100 -0.037 0.000 0.951 95 T CB 1.966 70.820 68.868 -0.023 0.000 0.933 95 T HN -0.022 nan 8.240 nan 0.000 0.447 96 P HA 0.229 nan 4.420 nan 0.000 0.264 96 P C 1.157 178.473 177.300 0.026 0.000 1.183 96 P CA 0.959 64.076 63.100 0.028 0.000 0.763 96 P CB 0.352 32.064 31.700 0.020 0.000 0.807 97 G N 1.520 110.356 108.800 0.060 0.000 2.241 97 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.244 97 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.244 97 G C 0.279 175.138 174.900 -0.067 0.000 0.998 97 G CA 0.099 45.190 45.100 -0.016 0.000 0.621 97 G HN 0.607 nan 8.290 nan 0.000 0.519 98 T N 1.489 116.034 114.554 -0.016 0.000 2.780 98 T HA 0.518 4.868 4.350 -0.000 0.000 0.294 98 T C 0.292 174.992 174.700 -0.001 0.000 0.949 98 T CA -0.105 61.974 62.100 -0.036 0.000 1.074 98 T CB 2.289 71.147 68.868 -0.017 0.000 0.910 98 T HN 0.478 nan 8.240 nan 0.000 0.501 99 V N 3.600 123.464 119.914 -0.084 0.000 2.370 99 V HA 0.228 4.348 4.120 -0.000 0.000 0.279 99 V C 0.390 176.482 176.094 -0.004 0.000 1.029 99 V CA -0.918 61.362 62.300 -0.033 0.000 0.870 99 V CB 0.751 32.410 31.823 -0.273 0.000 0.984 99 V HN 1.028 nan 8.190 nan 0.000 0.451 100 C N 4.868 124.233 119.300 0.108 0.000 2.452 100 C HA 0.863 5.323 4.460 -0.000 0.000 0.379 100 C C 0.680 175.708 174.990 0.064 0.000 1.275 100 C CA -0.285 58.774 59.018 0.069 0.000 2.056 100 C CB -0.008 27.800 27.740 0.114 0.000 2.506 100 C HN 1.042 nan 8.230 nan 0.000 0.560 101 A N 2.581 125.372 122.820 -0.049 0.000 2.574 101 A HA 0.852 5.172 4.320 -0.000 0.000 0.297 101 A C -0.923 176.624 177.584 -0.062 0.000 1.062 101 A CA -0.419 51.503 52.037 -0.191 0.000 0.686 101 A CB 1.231 19.942 19.000 -0.482 0.000 1.285 101 A HN 1.470 nan 8.150 nan 0.000 0.403 102 V N -0.618 119.261 119.914 -0.059 0.000 2.709 102 V HA 0.824 4.944 4.120 -0.000 0.000 0.308 102 V C -0.361 175.765 176.094 0.053 0.000 1.062 102 V CA -0.716 61.614 62.300 0.050 0.000 0.901 102 V CB 1.602 33.477 31.823 0.086 0.000 1.003 102 V HN 1.092 nan 8.190 nan 0.000 0.425 103 M N 4.828 124.446 119.600 0.030 0.000 2.238 103 M HA 0.784 5.264 4.480 -0.000 0.000 0.350 103 M C -0.136 176.118 176.300 -0.077 0.000 1.138 103 M CA 0.191 55.487 55.300 -0.006 0.000 1.040 103 M CB 1.611 34.155 32.600 -0.093 0.000 1.639 103 M HN 1.209 nan 8.290 nan 0.000 0.451 104 T N 1.349 115.919 114.554 0.027 0.000 2.816 104 T HA 0.873 5.223 4.350 -0.000 0.000 0.299 104 T C -0.816 173.957 174.700 0.122 0.000 1.230 104 T CA -0.443 61.699 62.100 0.069 0.000 1.007 104 T CB 1.882 70.813 68.868 0.105 0.000 1.289 104 T HN 0.792 nan 8.240 nan 0.000 0.508 105 A N 0.721 123.622 122.820 0.135 0.000 3.367 105 A HA 0.636 4.956 4.320 -0.000 0.000 0.208 105 A C 0.118 177.808 177.584 0.176 0.000 1.043 105 A CA -0.140 52.016 52.037 0.199 0.000 1.079 105 A CB -0.545 18.593 19.000 0.229 0.000 1.314 105 A HN 0.763 nan 8.150 nan 0.000 0.668 106 D N -1.781 118.670 120.400 0.085 0.000 2.663 106 D HA -0.116 4.524 4.640 -0.000 0.000 0.229 106 D C 0.259 176.501 176.300 -0.096 0.000 0.497 106 D CA 0.888 54.889 54.000 0.002 0.000 0.890 106 D CB -1.256 39.585 40.800 0.068 0.000 1.523 106 D HN 0.471 nan 8.370 nan 0.000 0.688 107 C N 2.010 121.312 119.300 0.003 0.000 2.689 107 C HA 0.423 4.883 4.460 -0.000 0.000 0.409 107 C C 0.872 175.834 174.990 -0.048 0.000 1.293 107 C CA -0.523 58.489 59.018 -0.011 0.000 2.136 107 C CB -0.318 27.519 27.740 0.161 0.000 2.719 107 C HN 0.359 nan 8.230 nan 0.000 0.644 108 L N 6.877 128.033 121.223 -0.111 0.000 2.369 108 L HA 0.348 4.688 4.340 -0.000 0.000 0.279 108 L C -1.984 174.865 176.870 -0.035 0.000 1.108 108 L CA -0.919 53.852 54.840 -0.116 0.000 0.852 108 L CB 0.219 42.180 42.059 -0.163 0.000 1.169 108 L HN 0.490 nan 8.230 nan 0.000 0.452 109 P HA 0.311 nan 4.420 nan 0.000 0.298 109 P C -1.525 175.747 177.300 -0.047 0.000 1.314 109 P CA -0.421 62.695 63.100 0.027 0.000 0.854 109 P CB 1.940 33.673 31.700 0.056 0.000 1.019 110 V N 4.321 124.234 119.914 -0.002 0.000 2.588 110 V HA 0.406 4.526 4.120 -0.000 0.000 0.304 110 V C 0.197 176.251 176.094 -0.067 0.000 1.042 110 V CA -0.676 61.536 62.300 -0.146 0.000 0.877 110 V CB 1.969 33.658 31.823 -0.223 0.000 0.996 110 V HN 0.393 nan 8.190 nan 0.000 0.425 111 L N 4.628 125.803 121.223 -0.079 0.000 2.329 111 L HA 0.704 5.044 4.340 -0.000 0.000 0.279 111 L C -1.086 175.830 176.870 0.077 0.000 1.014 111 L CA -0.255 54.673 54.840 0.146 0.000 0.814 111 L CB 1.711 43.922 42.059 0.253 0.000 1.257 111 L HN 0.482 nan 8.230 nan 0.000 0.424 112 F N 1.381 121.599 119.950 0.447 0.000 2.577 112 F HA 0.718 5.245 4.527 -0.000 0.000 0.318 112 F C -0.031 176.052 175.800 0.472 0.000 1.065 112 F CA -0.733 57.534 58.000 0.445 0.000 0.929 112 F CB 2.132 41.337 39.000 0.341 0.000 1.237 112 F HN 0.576 nan 8.300 nan 0.000 0.468 113 C N 0.884 120.493 119.300 0.514 0.000 3.283 113 C HA 0.577 5.037 4.460 -0.000 0.000 0.359 113 C C -1.498 173.605 174.990 0.189 0.000 1.160 113 C CA -1.211 58.009 59.018 0.338 0.000 1.232 113 C CB 0.861 28.634 27.740 0.056 0.000 1.571 113 C HN 0.900 nan 8.230 nan 0.000 0.522 114 N N 1.682 120.519 118.700 0.228 0.000 2.495 114 N HA 0.389 5.129 4.740 -0.000 0.000 0.280 114 N C 0.672 176.199 175.510 0.028 0.000 1.168 114 N CA -0.652 52.477 53.050 0.132 0.000 0.978 114 N CB 0.714 39.332 38.487 0.219 0.000 1.191 114 N HN 0.866 nan 8.380 nan 0.000 0.497 115 R N -0.159 120.350 120.500 0.015 0.000 2.127 115 R HA -0.085 4.255 4.340 -0.000 0.000 0.238 115 R C 1.007 177.284 176.300 -0.038 0.000 1.134 115 R CA 1.192 57.272 56.100 -0.032 0.000 0.975 115 R CB -0.042 30.254 30.300 -0.006 0.000 0.865 115 R HN 0.619 nan 8.270 nan 0.000 0.447 116 E N -0.298 119.902 120.200 -0.000 0.000 2.347 116 E HA -0.033 4.317 4.350 -0.000 0.000 0.196 116 E C 0.941 177.529 176.600 -0.020 0.000 1.008 116 E CA 0.886 57.284 56.400 -0.004 0.000 0.852 116 E CB 0.006 29.719 29.700 0.023 0.000 0.783 116 E HN 0.515 nan 8.360 nan 0.000 0.505 117 G N 1.603 110.389 108.800 -0.022 0.000 2.298 117 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.287 117 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.287 117 G C 0.709 175.598 174.900 -0.019 0.000 1.075 117 G CA 0.924 45.997 45.100 -0.045 0.000 0.960 117 G HN 0.349 nan 8.290 nan 0.000 0.502 118 T N -3.865 110.701 114.554 0.019 0.000 3.058 118 T HA 0.509 4.859 4.350 -0.000 0.000 0.278 118 T C 0.278 174.977 174.700 -0.003 0.000 0.974 118 T CA 0.593 62.700 62.100 0.010 0.000 0.893 118 T CB 0.837 69.720 68.868 0.025 0.000 1.138 118 T HN 0.552 nan 8.240 nan 0.000 0.529 119 E N 0.964 121.185 120.200 0.034 0.000 2.331 119 E HA 0.628 4.978 4.350 -0.000 0.000 0.275 119 E C -1.255 175.378 176.600 0.055 0.000 0.895 119 E CA -1.193 55.163 56.400 -0.073 0.000 0.753 119 E CB 3.193 32.902 29.700 0.016 0.000 1.216 119 E HN 0.252 nan 8.360 nan 0.000 0.434 120 V N -2.001 117.816 119.914 -0.162 0.000 3.206 120 V HA 1.028 5.148 4.120 -0.000 0.000 0.305 120 V C -1.324 174.818 176.094 0.080 0.000 1.257 120 V CA -0.713 61.673 62.300 0.143 0.000 1.057 120 V CB 1.650 33.532 31.823 0.099 0.000 1.075 120 V HN 0.956 nan 8.190 nan 0.000 0.443 121 A N 0.540 123.602 122.820 0.403 0.000 2.597 121 A HA 1.052 5.372 4.320 -0.000 0.000 0.292 121 A C -0.704 177.194 177.584 0.524 0.000 1.057 121 A CA -0.263 52.010 52.037 0.393 0.000 0.674 121 A CB 1.138 20.421 19.000 0.472 0.000 1.278 121 A HN 2.736 nan 8.150 nan 0.000 0.416 122 A N -0.049 123.007 122.820 0.394 0.000 2.422 122 A HA 0.973 5.293 4.320 -0.000 0.000 0.302 122 A C -0.295 177.489 177.584 0.332 0.000 1.041 122 A CA 0.110 52.363 52.037 0.361 0.000 0.708 122 A CB 1.309 20.438 19.000 0.215 0.000 1.257 122 A HN 2.563 nan 8.150 nan 0.000 0.414 123 A N 1.189 124.224 122.820 0.359 0.000 2.386 123 A HA 0.696 5.016 4.320 -0.000 0.000 0.311 123 A C -0.978 176.743 177.584 0.228 0.000 1.068 123 A CA -0.524 51.692 52.037 0.299 0.000 0.743 123 A CB 0.882 20.119 19.000 0.394 0.000 1.258 123 A HN 1.398 nan 8.150 nan 0.000 0.429 124 H N 1.387 120.504 119.070 0.078 0.000 2.641 124 H HA 0.651 5.207 4.556 -0.000 0.000 0.295 124 H C -0.318 175.025 175.328 0.026 0.000 1.070 124 H CA -0.054 56.008 56.048 0.022 0.000 1.257 124 H CB 0.976 30.718 29.762 -0.033 0.000 1.393 124 H HN 0.690 nan 8.280 nan 0.000 0.464 125 A N 4.988 127.684 122.820 -0.208 0.000 2.786 125 A HA 0.550 4.870 4.320 -0.000 0.000 0.346 125 A C 0.780 178.249 177.584 -0.193 0.000 1.265 125 A CA -0.146 51.779 52.037 -0.188 0.000 0.858 125 A CB -0.311 18.679 19.000 -0.016 0.000 1.118 125 A HN 0.890 nan 8.150 nan 0.000 0.482 126 G N 0.587 109.198 108.800 -0.315 0.000 2.616 126 G HA2 0.320 4.280 3.960 -0.000 0.000 0.268 126 G HA3 0.320 4.280 3.960 -0.000 0.000 0.268 126 G C 1.013 175.966 174.900 0.087 0.000 1.213 126 G CA -0.046 45.019 45.100 -0.059 0.000 0.926 126 G HN 0.956 nan 8.290 nan 0.000 0.523 127 W N 0.025 121.442 121.300 0.194 0.000 2.342 127 W HA -0.114 4.545 4.660 -0.000 0.000 0.297 127 W C 1.802 178.450 176.519 0.216 0.000 1.213 127 W CA 0.645 58.209 57.345 0.366 0.000 1.251 127 W CB -0.492 29.279 29.460 0.519 0.000 1.136 127 W HN 0.521 nan 8.180 nan 0.000 0.526 128 R N 0.858 120.913 120.500 -0.741 0.000 2.070 128 R HA -0.071 4.269 4.340 -0.000 0.000 0.232 128 R C 2.971 179.091 176.300 -0.300 0.000 1.138 128 R CA 2.046 57.685 56.100 -0.769 0.000 0.936 128 R CB -1.215 28.547 30.300 -0.897 0.000 0.839 128 R HN 0.323 nan 8.270 nan 0.000 0.429 129 G N 1.259 109.946 108.800 -0.189 0.000 2.418 129 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.217 129 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.217 129 G C 1.345 176.225 174.900 -0.033 0.000 1.158 129 G CA 0.377 45.417 45.100 -0.101 0.000 0.771 129 G HN 0.153 nan 8.290 nan 0.000 0.545 130 L N 0.700 121.946 121.223 0.040 0.000 2.012 130 L HA -0.074 4.266 4.340 -0.000 0.000 0.210 130 L C 2.777 179.740 176.870 0.156 0.000 1.073 130 L CA 1.998 56.934 54.840 0.161 0.000 0.748 130 L CB -1.030 41.214 42.059 0.307 0.000 0.891 130 L HN 0.284 nan 8.230 nan 0.000 0.431 131 C N -0.251 119.038 119.300 -0.019 0.000 2.425 131 C HA -0.098 4.362 4.460 -0.000 0.000 0.277 131 C C 2.693 177.567 174.990 -0.194 0.000 1.280 131 C CA 0.769 59.535 59.018 -0.420 0.000 1.744 131 C CB -0.927 26.247 27.740 -0.944 0.000 1.989 131 C HN 0.597 nan 8.230 nan 0.000 0.491 132 E N -0.232 119.886 120.200 -0.136 0.000 2.204 132 E HA 0.068 4.418 4.350 -0.000 0.000 0.194 132 E C 1.640 178.218 176.600 -0.038 0.000 0.989 132 E CA 1.281 57.628 56.400 -0.088 0.000 0.824 132 E CB -0.401 29.247 29.700 -0.087 0.000 0.756 132 E HN 0.804 nan 8.360 nan 0.000 0.477 133 G N 0.673 109.470 108.800 -0.006 0.000 2.189 133 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.113 133 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.113 133 G C 0.693 175.609 174.900 0.027 0.000 1.038 133 G CA 0.261 45.374 45.100 0.021 0.000 0.704 133 G HN 0.221 nan 8.290 nan 0.000 0.490 134 V N 0.437 120.372 119.914 0.034 0.000 2.515 134 V HA -0.003 4.117 4.120 -0.000 0.000 0.250 134 V C 2.581 178.721 176.094 0.076 0.000 1.058 134 V CA 2.572 64.898 62.300 0.043 0.000 1.064 134 V CB -0.224 31.622 31.823 0.038 0.000 0.675 134 V HN 0.532 nan 8.190 nan 0.000 0.461 135 L N -0.483 120.808 121.223 0.115 0.000 2.109 135 L HA -0.108 4.232 4.340 -0.000 0.000 0.207 135 L C 2.553 179.468 176.870 0.074 0.000 1.086 135 L CA 1.666 56.612 54.840 0.178 0.000 0.760 135 L CB -0.633 41.574 42.059 0.247 0.000 0.910 135 L HN 0.318 nan 8.230 nan 0.000 0.437 136 E N 0.045 120.279 120.200 0.057 0.000 2.106 136 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 136 E C 2.167 178.761 176.600 -0.009 0.000 0.984 136 E CA 0.830 57.244 56.400 0.023 0.000 0.806 136 E CB -0.024 29.693 29.700 0.028 0.000 0.750 136 E HN 0.338 nan 8.360 nan 0.000 0.458 137 E N 0.098 120.295 120.200 -0.006 0.000 2.106 137 E HA -0.120 4.230 4.350 -0.000 0.000 0.192 137 E C 2.100 178.676 176.600 -0.040 0.000 0.984 137 E CA 1.287 57.676 56.400 -0.019 0.000 0.806 137 E CB -0.287 29.408 29.700 -0.009 0.000 0.750 137 E HN 0.271 nan 8.360 nan 0.000 0.458 138 T N 1.351 115.869 114.554 -0.060 0.000 2.737 138 T HA -0.094 4.256 4.350 -0.000 0.000 0.265 138 T C 2.203 176.832 174.700 -0.118 0.000 1.038 138 T CA 1.124 63.155 62.100 -0.116 0.000 1.144 138 T CB -0.243 68.474 68.868 -0.251 0.000 0.866 138 T HN -0.034 nan 8.240 nan 0.000 0.434 139 V N 2.402 122.186 119.914 -0.216 0.000 2.343 139 V HA -0.192 3.928 4.120 -0.000 0.000 0.247 139 V C 3.016 179.130 176.094 0.033 0.000 1.051 139 V CA 2.167 64.373 62.300 -0.157 0.000 1.036 139 V CB -1.367 30.367 31.823 -0.148 0.000 0.654 139 V HN 0.754 nan 8.190 nan 0.000 0.451 140 T N -3.237 111.312 114.554 -0.009 0.000 2.929 140 T HA -0.236 4.114 4.350 -0.000 0.000 0.271 140 T C 1.771 176.443 174.700 -0.047 0.000 1.085 140 T CA 1.619 63.712 62.100 -0.012 0.000 1.125 140 T CB -1.048 67.802 68.868 -0.029 0.000 0.874 140 T HN 0.483 nan 8.240 nan 0.000 0.494 141 C N 0.246 119.487 119.300 -0.098 0.000 2.432 141 C HA 0.311 4.771 4.460 -0.000 0.000 0.282 141 C C 1.012 175.675 174.990 -0.544 0.000 1.388 141 C CA -0.781 58.003 59.018 -0.389 0.000 1.777 141 C CB -1.659 25.738 27.740 -0.571 0.000 1.882 141 C HN 0.525 nan 8.230 nan 0.000 0.520 142 F N 0.147 119.923 119.950 -0.290 0.000 2.459 142 F HA 0.329 4.856 4.527 -0.000 0.000 0.346 142 F C 1.332 177.093 175.800 -0.064 0.000 1.128 142 F CA 0.154 58.100 58.000 -0.089 0.000 1.268 142 F CB 0.654 39.678 39.000 0.041 0.000 1.161 142 F HN 0.073 nan 8.300 nan 0.000 0.583 143 A N 1.112 124.026 122.820 0.156 0.000 1.984 143 A HA -0.022 4.298 4.320 -0.000 0.000 0.214 143 A C 0.943 178.607 177.584 0.132 0.000 1.173 143 A CA 0.330 52.426 52.037 0.099 0.000 0.673 143 A CB -0.322 18.725 19.000 0.079 0.000 0.830 143 A HN 0.679 nan 8.150 nan 0.000 0.453 144 D N 0.695 121.219 120.400 0.208 0.000 2.363 144 D HA 0.162 4.802 4.640 -0.000 0.000 0.240 144 D C -0.124 176.245 176.300 0.116 0.000 1.236 144 D CA 0.207 54.303 54.000 0.161 0.000 0.927 144 D CB 0.503 41.423 40.800 0.200 0.000 1.150 144 D HN 0.217 nan 8.370 nan 0.000 0.458 145 K N 1.850 122.295 120.400 0.075 0.000 2.295 145 K HA 0.115 4.435 4.320 -0.000 0.000 0.270 145 K C -1.596 175.020 176.600 0.027 0.000 1.011 145 K CA -1.221 55.094 56.287 0.046 0.000 0.953 145 K CB 0.560 33.083 32.500 0.038 0.000 0.956 145 K HN 0.173 nan 8.250 nan 0.000 0.477 146 P HA -0.270 nan 4.420 nan 0.000 0.216 146 P C 0.898 178.194 177.300 -0.006 0.000 1.153 146 P CA 1.386 64.475 63.100 -0.019 0.000 0.858 146 P CB 0.093 31.786 31.700 -0.012 0.000 0.789 147 E N -0.922 119.282 120.200 0.007 0.000 2.265 147 E HA -0.188 4.162 4.350 -0.000 0.000 0.196 147 E C 1.095 177.735 176.600 0.067 0.000 0.996 147 E CA 1.010 57.418 56.400 0.014 0.000 0.832 147 E CB -0.850 28.860 29.700 0.017 0.000 0.756 147 E HN 0.202 nan 8.360 nan 0.000 0.491 148 N N 0.506 119.243 118.700 0.061 0.000 2.336 148 N HA 0.177 4.916 4.740 -0.000 0.000 0.189 148 N C -0.170 175.384 175.510 0.073 0.000 1.113 148 N CA 0.281 53.380 53.050 0.082 0.000 0.858 148 N CB 0.432 38.961 38.487 0.069 0.000 0.970 148 N HN 0.273 nan 8.380 nan 0.000 0.471 149 I N 2.324 122.917 120.570 0.038 0.000 2.336 149 I HA 0.295 4.465 4.170 -0.000 0.000 0.292 149 I C 0.355 176.555 176.117 0.139 0.000 0.991 149 I CA -0.836 60.460 61.300 -0.006 0.000 1.227 149 I CB 1.093 38.957 38.000 -0.227 0.000 1.366 149 I HN -0.111 nan 8.210 nan 0.000 0.466 150 I N 3.336 124.036 120.570 0.216 0.000 2.525 150 I HA 0.919 5.089 4.170 -0.000 0.000 0.301 150 I C -0.340 176.076 176.117 0.498 0.000 0.992 150 I CA -0.502 61.033 61.300 0.392 0.000 1.162 150 I CB 1.918 40.169 38.000 0.418 0.000 1.332 150 I HN 0.565 nan 8.210 nan 0.000 0.458 151 A N 5.761 128.868 122.820 0.479 0.000 2.401 151 A HA 0.633 4.953 4.320 -0.000 0.000 0.310 151 A C -1.598 176.123 177.584 0.229 0.000 1.075 151 A CA -0.518 51.634 52.037 0.192 0.000 0.746 151 A CB 1.637 20.529 19.000 -0.180 0.000 1.277 151 A HN 0.961 nan 8.150 nan 0.000 0.425 152 W N 4.699 125.797 121.300 -0.337 0.000 2.538 152 W HA 0.569 5.229 4.660 -0.000 0.000 0.322 152 W C -2.363 173.938 176.519 -0.363 0.000 1.028 152 W CA -0.825 56.220 57.345 -0.501 0.000 1.228 152 W CB 0.842 29.536 29.460 -1.277 0.000 1.356 152 W HN 0.553 nan 8.180 nan 0.000 0.452 153 L N 6.954 127.595 121.223 -0.970 0.000 2.278 153 L HA 0.403 4.743 4.340 -0.000 0.000 0.287 153 L C 1.174 177.206 176.870 -1.396 0.000 1.072 153 L CA -0.253 54.070 54.840 -0.862 0.000 0.819 153 L CB 0.525 42.316 42.059 -0.446 0.000 1.176 153 L HN 0.559 nan 8.230 nan 0.000 0.435 154 G N 3.697 111.936 108.800 -0.935 0.000 2.580 154 G HA2 0.413 4.373 3.960 -0.000 0.000 0.278 154 G HA3 0.413 4.373 3.960 -0.000 0.000 0.278 154 G C -2.624 172.101 174.900 -0.292 0.000 1.212 154 G CA -1.348 43.409 45.100 -0.571 0.000 0.939 154 G HN 0.356 nan 8.290 nan 0.000 0.513 155 P HA 0.328 nan 4.420 nan 0.000 0.262 155 P C -0.190 176.942 177.300 -0.279 0.000 1.199 155 P CA 0.538 63.427 63.100 -0.351 0.000 0.763 155 P CB 1.005 32.211 31.700 -0.824 0.000 0.790 156 A N 4.055 126.785 122.820 -0.150 0.000 2.552 156 A HA 0.611 4.931 4.320 -0.000 0.000 0.288 156 A C -0.790 176.681 177.584 -0.188 0.000 1.193 156 A CA -0.924 50.991 52.037 -0.204 0.000 0.713 156 A CB 0.773 19.574 19.000 -0.332 0.000 1.305 156 A HN 0.534 nan 8.150 nan 0.000 0.424 157 I N 1.435 121.841 120.570 -0.272 0.000 2.533 157 I HA 0.451 4.621 4.170 -0.000 0.000 0.284 157 I C 0.875 176.853 176.117 -0.232 0.000 1.109 157 I CA 0.154 61.335 61.300 -0.198 0.000 1.412 157 I CB 0.510 38.345 38.000 -0.276 0.000 1.396 157 I HN 0.722 nan 8.210 nan 0.000 0.543 158 G N 7.456 116.236 108.800 -0.034 0.000 2.572 158 G HA2 0.273 4.233 3.960 -0.000 0.000 0.261 158 G HA3 0.273 4.233 3.960 -0.000 0.000 0.261 158 G C -1.637 173.268 174.900 0.009 0.000 1.197 158 G CA -0.911 44.212 45.100 0.037 0.000 0.870 158 G HN 0.572 nan 8.290 nan 0.000 0.548 159 P HA -0.203 nan 4.420 nan 0.000 0.216 159 P C 1.865 179.135 177.300 -0.050 0.000 1.150 159 P CA 1.930 65.020 63.100 -0.017 0.000 0.843 159 P CB 0.108 31.790 31.700 -0.029 0.000 0.787 160 A N -0.046 122.752 122.820 -0.037 0.000 2.070 160 A HA 0.033 4.353 4.320 -0.000 0.000 0.220 160 A C 2.256 179.756 177.584 -0.141 0.000 1.159 160 A CA 2.037 54.032 52.037 -0.070 0.000 0.656 160 A CB -1.056 17.934 19.000 -0.018 0.000 0.800 160 A HN 0.316 nan 8.150 nan 0.000 0.453 161 A N -2.575 120.158 122.820 -0.146 0.000 2.287 161 A HA 0.422 4.742 4.320 -0.000 0.000 0.214 161 A C 0.468 177.916 177.584 -0.227 0.000 1.228 161 A CA -0.257 51.583 52.037 -0.329 0.000 0.939 161 A CB 0.054 18.749 19.000 -0.508 0.000 0.992 161 A HN 0.378 nan 8.150 nan 0.000 0.502 162 F N 2.867 122.658 119.950 -0.265 0.000 2.679 162 F HA 0.307 4.834 4.527 0.000 0.000 0.351 162 F C 0.454 176.145 175.800 -0.181 0.000 1.279 162 F CA -1.339 56.539 58.000 -0.204 0.000 1.227 162 F CB -0.813 38.078 39.000 -0.182 0.000 1.623 162 F HN 0.349 nan 8.300 nan 0.000 0.666 163 E N 4.065 124.191 120.200 -0.123 0.000 2.259 163 E HA 0.466 4.816 4.350 -0.000 0.000 0.281 163 E C -1.077 175.370 176.600 -0.256 0.000 1.037 163 E CA -0.439 55.842 56.400 -0.199 0.000 0.854 163 E CB 0.932 30.553 29.700 -0.133 0.000 1.051 163 E HN 0.386 nan 8.360 nan 0.000 0.409 164 V N 1.277 121.019 119.914 -0.287 0.000 3.001 164 V HA 0.819 4.939 4.120 -0.000 0.000 0.314 164 V C 0.391 176.418 176.094 -0.112 0.000 1.099 164 V CA -0.608 61.505 62.300 -0.311 0.000 0.989 164 V CB 1.510 32.993 31.823 -0.567 0.000 1.040 164 V HN 0.677 nan 8.190 nan 0.000 0.434 165 G N 1.172 109.891 108.800 -0.134 0.000 2.537 165 G HA2 0.536 4.496 3.960 -0.000 0.000 0.273 165 G HA3 0.536 4.496 3.960 -0.000 0.000 0.273 165 G C -1.158 173.739 174.900 -0.005 0.000 1.189 165 G CA -0.974 44.096 45.100 -0.049 0.000 0.881 165 G HN 0.712 nan 8.290 nan 0.000 0.535 166 P HA -0.168 nan 4.420 nan 0.000 0.220 166 P C 1.415 178.656 177.300 -0.097 0.000 1.144 166 P CA 1.341 64.492 63.100 0.084 0.000 0.800 166 P CB 0.199 31.977 31.700 0.131 0.000 0.772 167 E N 0.482 120.622 120.200 -0.100 0.000 2.110 167 E HA -0.096 4.254 4.350 -0.000 0.000 0.193 167 E C 1.926 178.413 176.600 -0.189 0.000 0.988 167 E CA 1.128 57.464 56.400 -0.106 0.000 0.804 167 E CB -1.507 28.162 29.700 -0.051 0.000 0.745 167 E HN 0.118 nan 8.360 nan 0.000 0.458 168 V N 1.796 121.496 119.914 -0.358 0.000 2.307 168 V HA -0.220 3.900 4.120 -0.000 0.000 0.245 168 V C 2.880 178.831 176.094 -0.238 0.000 1.045 168 V CA 2.104 64.114 62.300 -0.483 0.000 1.024 168 V CB -0.803 30.565 31.823 -0.759 0.000 0.651 168 V HN 0.261 nan 8.190 nan 0.000 0.449 169 R N 0.275 120.441 120.500 -0.556 0.000 2.073 169 R HA -0.198 4.141 4.340 -0.000 0.000 0.234 169 R C 2.028 177.972 176.300 -0.592 0.000 1.134 169 R CA 2.175 57.575 56.100 -1.168 0.000 0.952 169 R CB -0.421 28.994 30.300 -1.475 0.000 0.850 169 R HN 0.499 nan 8.270 nan 0.000 0.433 170 D N 0.430 120.619 120.400 -0.351 0.000 2.144 170 D HA -0.149 4.491 4.640 -0.000 0.000 0.199 170 D C 1.776 178.008 176.300 -0.114 0.000 0.984 170 D CA 1.513 55.394 54.000 -0.198 0.000 0.834 170 D CB -0.336 40.389 40.800 -0.126 0.000 0.955 170 D HN 0.431 nan 8.370 nan 0.000 0.465 171 A N 0.456 123.230 122.820 -0.077 0.000 1.865 171 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 171 A C 2.125 179.655 177.584 -0.090 0.000 1.191 171 A CA 1.175 53.179 52.037 -0.055 0.000 0.623 171 A CB -1.096 17.916 19.000 0.021 0.000 0.826 171 A HN 0.151 nan 8.150 nan 0.000 0.444 172 F N -0.641 119.303 119.950 -0.010 0.000 2.134 172 F HA -0.112 4.415 4.527 -0.000 0.000 0.299 172 F C 2.019 177.810 175.800 -0.015 0.000 1.097 172 F CA 1.114 59.140 58.000 0.043 0.000 1.264 172 F CB -0.441 38.659 39.000 0.166 0.000 1.001 172 F HN 0.095 nan 8.300 nan 0.000 0.479 173 L N -0.084 121.176 121.223 0.062 0.000 2.131 173 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 173 L C 2.567 179.438 176.870 0.001 0.000 1.092 173 L CA 1.687 56.525 54.840 -0.002 0.000 0.759 173 L CB -1.536 40.463 42.059 -0.100 0.000 0.903 173 L HN 0.110 nan 8.230 nan 0.000 0.435 174 A N -1.092 121.718 122.820 -0.016 0.000 1.940 174 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 174 A C 2.342 179.923 177.584 -0.006 0.000 1.176 174 A CA 1.470 53.495 52.037 -0.020 0.000 0.631 174 A CB -0.288 18.692 19.000 -0.033 0.000 0.814 174 A HN 0.251 nan 8.150 nan 0.000 0.446 175 K N -0.904 119.500 120.400 0.006 0.000 2.098 175 K HA 0.016 4.336 4.320 -0.000 0.000 0.203 175 K C -0.239 176.388 176.600 0.045 0.000 1.051 175 K CA 0.761 57.060 56.287 0.019 0.000 0.957 175 K CB 0.075 32.587 32.500 0.019 0.000 0.738 175 K HN 0.476 nan 8.250 nan 0.000 0.447 176 D N -1.502 118.941 120.400 0.071 0.000 2.861 176 D HA 0.226 4.866 4.640 -0.000 0.000 0.216 176 D C -0.102 176.235 176.300 0.063 0.000 1.323 176 D CA -0.080 53.960 54.000 0.066 0.000 0.917 176 D CB 1.694 42.545 40.800 0.085 0.000 1.582 176 D HN -0.043 nan 8.370 nan 0.000 0.576 177 A N 3.342 126.183 122.820 0.034 0.000 2.076 177 A HA -0.177 4.143 4.320 -0.000 0.000 0.220 177 A C 1.666 179.268 177.584 0.029 0.000 1.160 177 A CA 1.227 53.276 52.037 0.020 0.000 0.653 177 A CB -0.114 18.890 19.000 0.007 0.000 0.801 177 A HN 0.556 nan 8.150 nan 0.000 0.455 178 Q N -0.823 119.001 119.800 0.040 0.000 2.369 178 Q HA 0.030 4.370 4.340 -0.000 0.000 0.206 178 Q C 2.143 178.176 176.000 0.055 0.000 0.963 178 Q CA 1.009 56.835 55.803 0.038 0.000 0.894 178 Q CB -0.443 28.314 28.738 0.032 0.000 0.965 178 Q HN 0.693 nan 8.270 nan 0.000 0.475 179 A N 0.955 123.831 122.820 0.094 0.000 2.172 179 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 179 A C 1.689 179.393 177.584 0.201 0.000 1.154 179 A CA 1.366 53.490 52.037 0.144 0.000 0.701 179 A CB -0.333 18.827 19.000 0.266 0.000 0.789 179 A HN 0.227 nan 8.150 nan 0.000 0.465 180 D N -0.172 120.301 120.400 0.122 0.000 2.263 180 D HA -0.083 4.557 4.640 -0.000 0.000 0.208 180 D C 1.830 178.202 176.300 0.120 0.000 0.971 180 D CA 1.441 55.505 54.000 0.107 0.000 0.867 180 D CB -0.052 40.749 40.800 0.002 0.000 0.929 180 D HN 0.325 nan 8.370 nan 0.000 0.492 181 S N -0.725 115.011 115.700 0.059 0.000 2.474 181 S HA 0.003 4.473 4.470 -0.000 0.000 0.235 181 S C 1.753 176.327 174.600 -0.043 0.000 0.997 181 S CA 0.735 58.942 58.200 0.012 0.000 0.949 181 S CB 0.009 63.206 63.200 -0.006 0.000 0.766 181 S HN 0.438 nan 8.310 nan 0.000 0.517 182 A N 0.092 122.846 122.820 -0.111 0.000 2.275 182 A HA 0.397 4.717 4.320 -0.000 0.000 0.212 182 A C 0.030 177.223 177.584 -0.653 0.000 1.201 182 A CA -0.027 51.776 52.037 -0.391 0.000 0.843 182 A CB -0.113 18.539 19.000 -0.579 0.000 0.873 182 A HN 0.357 nan 8.150 nan 0.000 0.492 183 F N -0.533 119.323 119.950 -0.158 0.000 2.460 183 F HA 0.532 5.059 4.527 -0.000 0.000 0.341 183 F C -0.386 175.417 175.800 0.006 0.000 1.130 183 F CA -1.107 56.802 58.000 -0.151 0.000 0.962 183 F CB 1.761 40.524 39.000 -0.395 0.000 1.171 183 F HN -0.009 nan 8.300 nan 0.000 0.436 184 L N 6.636 127.986 121.223 0.212 0.000 2.282 184 L HA 0.674 5.013 4.340 -0.000 0.000 0.288 184 L C -2.624 174.448 176.870 0.337 0.000 1.033 184 L CA -2.334 52.633 54.840 0.212 0.000 0.807 184 L CB 1.089 43.200 42.059 0.087 0.000 1.209 184 L HN 0.222 nan 8.230 nan 0.000 0.423 185 P HA 0.089 nan 4.420 nan 0.000 0.264 185 P C -1.543 175.762 177.300 0.009 0.000 1.193 185 P CA 0.463 63.601 63.100 0.063 0.000 0.763 185 P CB 0.209 31.935 31.700 0.044 0.000 0.810 186 H N 2.816 121.728 119.070 -0.263 0.000 2.917 186 H HA 0.459 5.015 4.556 -0.000 0.000 0.279 186 H C 0.950 176.142 175.328 -0.227 0.000 1.211 186 H CA 0.669 56.609 56.048 -0.180 0.000 1.534 186 H CB -0.119 29.567 29.762 -0.127 0.000 1.581 186 H HN 0.639 nan 8.280 nan 0.000 0.510 187 G N 3.457 112.036 108.800 -0.368 0.000 2.591 187 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.298 187 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.298 187 G C 0.874 175.600 174.900 -0.290 0.000 1.195 187 G CA 0.714 45.626 45.100 -0.315 0.000 0.989 187 G HN 0.536 nan 8.290 nan 0.000 0.551 188 E N 1.129 121.178 120.200 -0.252 0.000 2.479 188 E HA 0.304 4.654 4.350 -0.000 0.000 0.193 188 E C 1.318 177.718 176.600 -0.334 0.000 1.049 188 E CA 0.773 57.025 56.400 -0.247 0.000 0.870 188 E CB 0.042 29.652 29.700 -0.151 0.000 0.944 188 E HN 0.522 nan 8.360 nan 0.000 0.492 189 K N -1.330 118.849 120.400 -0.368 0.000 2.270 189 K HA 0.518 4.838 4.320 -0.000 0.000 0.248 189 K C -0.750 175.457 176.600 -0.655 0.000 1.076 189 K CA -0.823 55.249 56.287 -0.357 0.000 0.957 189 K CB 0.887 33.325 32.500 -0.104 0.000 1.400 189 K HN -0.180 nan 8.250 nan 0.000 0.573 190 F N 0.405 120.351 119.950 -0.005 0.000 2.613 190 F HA 0.406 4.933 4.527 -0.000 0.000 0.310 190 F C -0.846 174.909 175.800 -0.076 0.000 1.085 190 F CA -0.847 57.164 58.000 0.018 0.000 0.945 190 F CB 1.203 40.251 39.000 0.079 0.000 1.298 190 F HN 0.028 nan 8.300 nan 0.000 0.455 191 L N 2.631 123.915 121.223 0.101 0.000 2.276 191 L HA 0.721 5.061 4.340 -0.000 0.000 0.286 191 L C -0.269 176.517 176.870 -0.140 0.000 1.024 191 L CA -0.707 54.071 54.840 -0.103 0.000 0.826 191 L CB 1.136 43.102 42.059 -0.155 0.000 1.211 191 L HN 0.751 nan 8.230 nan 0.000 0.422 192 A N 2.396 125.036 122.820 -0.300 0.000 2.312 192 A HA 0.382 4.702 4.320 -0.000 0.000 0.326 192 A C -0.627 176.783 177.584 -0.290 0.000 1.172 192 A CA -0.530 51.183 52.037 -0.540 0.000 0.821 192 A CB 0.893 19.405 19.000 -0.813 0.000 1.166 192 A HN 0.634 nan 8.150 nan 0.000 0.493 193 D N 2.841 123.007 120.400 -0.390 0.000 2.467 193 D HA 0.149 4.789 4.640 -0.000 0.000 0.220 193 D C 0.812 176.937 176.300 -0.292 0.000 1.103 193 D CA -0.241 53.620 54.000 -0.232 0.000 0.886 193 D CB 0.677 41.372 40.800 -0.175 0.000 1.025 193 D HN 0.487 nan 8.370 nan 0.000 0.514 194 I N 3.801 124.195 120.570 -0.293 0.000 2.493 194 I HA -0.278 3.892 4.170 -0.000 0.000 0.254 194 I C 0.897 176.816 176.117 -0.331 0.000 1.160 194 I CA 1.008 62.110 61.300 -0.331 0.000 1.445 194 I CB 0.150 37.909 38.000 -0.402 0.000 1.086 194 I HN 0.371 nan 8.210 nan 0.000 0.433 195 Y N 0.446 120.658 120.300 -0.147 0.000 2.200 195 Y HA -0.252 4.298 4.550 -0.000 0.000 0.290 195 Y C 2.656 178.471 175.900 -0.141 0.000 1.137 195 Y CA 1.513 59.520 58.100 -0.154 0.000 1.163 195 Y CB -1.016 37.347 38.460 -0.162 0.000 0.988 195 Y HN 0.251 nan 8.280 nan 0.000 0.518 196 Q N 0.416 120.216 119.800 0.000 0.000 2.084 196 Q HA -0.180 4.160 4.340 -0.000 0.000 0.202 196 Q C 2.062 178.009 176.000 -0.089 0.000 0.978 196 Q CA 1.614 57.382 55.803 -0.059 0.000 0.844 196 Q CB -0.293 28.382 28.738 -0.105 0.000 0.898 196 Q HN 0.524 nan 8.270 nan 0.000 0.426 197 L N 0.051 121.179 121.223 -0.159 0.000 2.046 197 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 197 L C 2.570 179.424 176.870 -0.027 0.000 1.077 197 L CA 1.057 55.808 54.840 -0.149 0.000 0.747 197 L CB -0.572 41.286 42.059 -0.334 0.000 0.896 197 L HN 0.304 nan 8.230 nan 0.000 0.432 198 A N -0.017 122.790 122.820 -0.022 0.000 1.902 198 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 198 A C 2.374 179.971 177.584 0.021 0.000 1.181 198 A CA 1.356 53.406 52.037 0.022 0.000 0.623 198 A CB -0.438 18.564 19.000 0.004 0.000 0.818 198 A HN 0.315 nan 8.150 nan 0.000 0.443 199 R N -0.690 119.808 120.500 -0.003 0.000 2.115 199 R HA -0.127 4.213 4.340 -0.000 0.000 0.230 199 R C 2.444 178.744 176.300 -0.001 0.000 1.111 199 R CA 1.500 57.592 56.100 -0.013 0.000 0.976 199 R CB -0.291 29.988 30.300 -0.034 0.000 0.870 199 R HN 0.687 nan 8.270 nan 0.000 0.445 200 Q N -0.064 119.738 119.800 0.004 0.000 2.020 200 Q HA -0.109 4.230 4.340 -0.000 0.000 0.202 200 Q C 2.177 178.201 176.000 0.040 0.000 0.982 200 Q CA 1.136 56.949 55.803 0.017 0.000 0.838 200 Q CB 0.030 28.780 28.738 0.021 0.000 0.899 200 Q HN 0.139 nan 8.270 nan 0.000 0.423 201 R N 0.587 121.126 120.500 0.065 0.000 2.081 201 R HA -0.092 4.248 4.340 -0.000 0.000 0.235 201 R C 2.288 178.631 176.300 0.073 0.000 1.131 201 R CA 1.044 57.194 56.100 0.083 0.000 0.960 201 R CB -0.943 29.427 30.300 0.118 0.000 0.856 201 R HN 0.317 nan 8.270 nan 0.000 0.436 202 L N 0.275 121.543 121.223 0.074 0.000 2.046 202 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 202 L C 2.614 179.509 176.870 0.041 0.000 1.077 202 L CA 1.430 56.319 54.840 0.082 0.000 0.747 202 L CB -0.665 41.443 42.059 0.082 0.000 0.896 202 L HN 0.156 nan 8.230 nan 0.000 0.432 203 A N 0.187 123.017 122.820 0.017 0.000 1.908 203 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 203 A C 2.008 179.594 177.584 0.004 0.000 1.181 203 A CA 1.980 54.014 52.037 -0.004 0.000 0.627 203 A CB -0.627 18.365 19.000 -0.013 0.000 0.818 203 A HN 0.436 nan 8.150 nan 0.000 0.445 204 N N 0.025 118.736 118.700 0.019 0.000 2.137 204 N HA -0.141 4.599 4.740 -0.000 0.000 0.190 204 N C 1.823 177.343 175.510 0.017 0.000 1.017 204 N CA 2.128 55.191 53.050 0.021 0.000 0.859 204 N CB -0.734 37.773 38.487 0.033 0.000 1.002 204 N HN 0.734 nan 8.380 nan 0.000 0.428 205 T N -4.287 110.280 114.554 0.022 0.000 3.088 205 T HA 0.283 4.633 4.350 -0.000 0.000 0.259 205 T C 1.401 176.103 174.700 0.005 0.000 1.122 205 T CA 0.934 63.043 62.100 0.015 0.000 1.095 205 T CB 0.260 69.141 68.868 0.021 0.000 0.930 205 T HN 0.307 nan 8.240 nan 0.000 0.508 206 G N 0.406 109.206 108.800 -0.001 0.000 2.201 206 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.212 206 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.212 206 G C 0.021 174.905 174.900 -0.026 0.000 0.994 206 G CA -0.224 44.868 45.100 -0.013 0.000 0.644 206 G HN 0.636 nan 8.290 nan 0.000 0.508 207 V N 1.267 121.174 119.914 -0.011 0.000 2.585 207 V HA 0.286 4.406 4.120 -0.000 0.000 0.296 207 V C 1.308 177.355 176.094 -0.077 0.000 1.035 207 V CA 1.316 63.609 62.300 -0.012 0.000 1.084 207 V CB 1.338 33.196 31.823 0.059 0.000 0.953 207 V HN 0.521 nan 8.190 nan 0.000 0.483 208 E N 2.216 122.304 120.200 -0.188 0.000 2.256 208 E HA 0.120 4.470 4.350 -0.000 0.000 0.198 208 E C -0.085 176.254 176.600 -0.435 0.000 0.908 208 E CA 0.037 56.214 56.400 -0.371 0.000 0.915 208 E CB 0.371 29.712 29.700 -0.599 0.000 0.890 208 E HN 0.731 nan 8.360 nan 0.000 0.484 209 H N 1.229 120.302 119.070 0.005 0.000 2.690 209 H HA 0.335 4.891 4.556 -0.000 0.000 0.289 209 H C -0.641 174.622 175.328 -0.108 0.000 1.089 209 H CA -0.220 55.783 56.048 -0.075 0.000 1.299 209 H CB 0.879 30.696 29.762 0.092 0.000 1.405 209 H HN -0.122 nan 8.280 nan 0.000 0.463 210 V N 5.193 124.972 119.914 -0.225 0.000 2.540 210 V HA 0.279 4.399 4.120 -0.000 0.000 0.302 210 V C -0.582 175.273 176.094 -0.398 0.000 1.035 210 V CA -0.796 61.407 62.300 -0.162 0.000 0.873 210 V CB 1.059 32.815 31.823 -0.111 0.000 0.992 210 V HN 0.576 nan 8.190 nan 0.000 0.428 211 Y N 1.776 122.114 120.300 0.064 0.000 2.631 211 Y HA 0.829 5.379 4.550 -0.000 0.000 0.328 211 Y C 1.106 176.922 175.900 -0.141 0.000 1.118 211 Y CA 0.447 58.585 58.100 0.064 0.000 1.206 211 Y CB 1.576 40.188 38.460 0.253 0.000 1.337 211 Y HN 0.958 nan 8.280 nan 0.000 0.515 212 G N 0.221 109.045 108.800 0.040 0.000 2.539 212 G HA2 0.153 4.113 3.960 -0.000 0.000 0.256 212 G HA3 0.153 4.113 3.960 -0.000 0.000 0.256 212 G C 0.745 175.351 174.900 -0.491 0.000 1.233 212 G CA 0.226 45.091 45.100 -0.391 0.000 0.936 212 G HN 1.991 nan 8.290 nan 0.000 0.571 213 G N -1.075 107.270 108.800 -0.759 0.000 2.157 213 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.248 213 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.248 213 G C 0.612 174.876 174.900 -1.061 0.000 0.979 213 G CA 1.212 45.649 45.100 -1.105 0.000 0.650 213 G HN 2.279 nan 8.290 nan 0.000 0.529 214 D N 0.092 120.138 120.400 -0.590 0.000 2.494 214 D HA 0.242 4.881 4.640 -0.000 0.000 0.249 214 D C 1.067 177.261 176.300 -0.176 0.000 1.223 214 D CA 0.290 54.109 54.000 -0.301 0.000 0.865 214 D CB 0.104 40.833 40.800 -0.119 0.000 0.974 214 D HN 0.477 nan 8.370 nan 0.000 0.491 215 R N -1.138 119.232 120.500 -0.217 0.000 2.747 215 R HA 0.496 4.836 4.340 -0.000 0.000 0.272 215 R C -1.532 174.817 176.300 0.083 0.000 1.032 215 R CA -0.747 55.347 56.100 -0.011 0.000 0.896 215 R CB 1.358 31.629 30.300 -0.048 0.000 1.253 215 R HN 0.100 nan 8.270 nan 0.000 0.461 216 C N 1.327 120.692 119.300 0.108 0.000 2.781 216 C HA 0.235 4.695 4.460 -0.000 0.000 0.348 216 C C 1.634 176.723 174.990 0.165 0.000 1.051 216 C CA -0.024 59.071 59.018 0.129 0.000 1.347 216 C CB -0.083 27.754 27.740 0.161 0.000 1.846 216 C HN 0.978 nan 8.230 nan 0.000 0.473 217 T N 1.173 115.752 114.554 0.042 0.000 2.803 217 T HA -0.171 4.179 4.350 -0.000 0.000 0.269 217 T C 1.448 176.301 174.700 0.255 0.000 1.052 217 T CA 1.717 63.889 62.100 0.120 0.000 1.136 217 T CB -0.343 68.516 68.868 -0.015 0.000 0.864 217 T HN 0.758 nan 8.240 nan 0.000 0.467 218 F N 2.145 122.149 119.950 0.089 0.000 2.084 218 F HA 0.001 4.528 4.527 0.000 0.000 0.296 218 F C 2.595 178.451 175.800 0.094 0.000 1.111 218 F CA 1.467 59.520 58.000 0.088 0.000 1.224 218 F CB -0.289 38.747 39.000 0.060 0.000 0.991 218 F HN 0.111 nan 8.300 nan 0.000 0.471 219 S N -0.427 115.470 115.700 0.328 0.000 2.371 219 S HA -0.122 4.348 4.470 -0.000 0.000 0.224 219 S C 0.800 175.467 174.600 0.110 0.000 1.029 219 S CA 0.914 59.238 58.200 0.206 0.000 0.978 219 S CB -0.449 62.879 63.200 0.214 0.000 0.833 219 S HN 0.396 nan 8.310 nan 0.000 0.466 220 E N 2.406 122.708 120.200 0.169 0.000 2.346 220 E HA 0.128 4.478 4.350 -0.000 0.000 0.317 220 E C 0.883 177.508 176.600 0.042 0.000 1.404 220 E CA -0.155 56.314 56.400 0.116 0.000 1.534 220 E CB -0.046 29.782 29.700 0.213 0.000 1.309 220 E HN 0.488 nan 8.360 nan 0.000 0.499 221 S N 1.346 117.036 115.700 -0.017 0.000 2.442 221 S HA -0.211 4.259 4.470 -0.000 0.000 0.236 221 S C 1.768 176.303 174.600 -0.109 0.000 1.007 221 S CA 0.945 59.107 58.200 -0.063 0.000 0.965 221 S CB -0.025 63.117 63.200 -0.096 0.000 0.773 221 S HN 0.462 nan 8.310 nan 0.000 0.504 222 E N 1.450 121.576 120.200 -0.123 0.000 2.358 222 E HA -0.035 4.315 4.350 -0.000 0.000 0.195 222 E C 1.139 177.589 176.600 -0.249 0.000 1.010 222 E CA 1.287 57.595 56.400 -0.152 0.000 0.856 222 E CB -1.027 28.603 29.700 -0.117 0.000 0.795 222 E HN 0.570 nan 8.360 nan 0.000 0.504 223 T N -0.596 113.741 114.554 -0.362 0.000 3.018 223 T HA 0.242 4.592 4.350 -0.000 0.000 0.246 223 T C -0.133 174.068 174.700 -0.832 0.000 1.026 223 T CA 0.159 61.857 62.100 -0.671 0.000 1.081 223 T CB 0.084 68.362 68.868 -0.982 0.000 0.970 223 T HN 0.010 nan 8.240 nan 0.000 0.475 224 F N 0.085 119.948 119.950 -0.144 0.000 2.593 224 F HA 0.656 5.183 4.527 0.000 0.000 0.320 224 F C -0.563 175.145 175.800 -0.154 0.000 1.060 224 F CA -2.333 55.578 58.000 -0.149 0.000 0.940 224 F CB 0.867 39.866 39.000 -0.002 0.000 1.268 224 F HN -0.114 nan 8.300 nan 0.000 0.475 225 F N 0.681 120.796 119.950 0.274 0.000 2.371 225 F HA 0.531 5.058 4.527 -0.000 0.000 0.329 225 F C 0.497 176.400 175.800 0.173 0.000 1.107 225 F CA -0.537 57.565 58.000 0.170 0.000 1.137 225 F CB 1.436 40.536 39.000 0.166 0.000 1.214 225 F HN 0.288 nan 8.300 nan 0.000 0.536 226 S N 1.873 117.775 115.700 0.337 0.000 2.720 226 S HA 0.206 4.676 4.470 -0.000 0.000 0.278 226 S C 0.139 174.893 174.600 0.257 0.000 1.172 226 S CA -0.569 57.789 58.200 0.263 0.000 1.019 226 S CB 0.149 63.462 63.200 0.187 0.000 1.049 226 S HN 0.586 nan 8.310 nan 0.000 0.483 227 Y N 5.096 125.492 120.300 0.161 0.000 2.181 227 Y HA -0.020 4.530 4.550 -0.000 0.000 0.288 227 Y C 2.239 178.236 175.900 0.161 0.000 1.146 227 Y CA 2.164 60.347 58.100 0.139 0.000 1.164 227 Y CB -0.027 38.514 38.460 0.135 0.000 0.982 227 Y HN 0.733 nan 8.280 nan 0.000 0.515 228 R N 0.689 121.349 120.500 0.267 0.000 2.092 228 R HA -0.112 4.228 4.340 -0.000 0.000 0.231 228 R C 2.479 178.946 176.300 0.279 0.000 1.119 228 R CA 1.792 58.041 56.100 0.249 0.000 0.970 228 R CB -0.507 29.999 30.300 0.343 0.000 0.864 228 R HN 0.376 nan 8.270 nan 0.000 0.440 229 R N -0.306 120.349 120.500 0.258 0.000 2.062 229 R HA -0.004 4.336 4.340 -0.000 0.000 0.226 229 R C -0.417 175.856 176.300 -0.045 0.000 1.125 229 R CA 1.458 57.550 56.100 -0.014 0.000 0.966 229 R CB 0.216 30.245 30.300 -0.452 0.000 0.861 229 R HN 0.167 nan 8.270 nan 0.000 0.433 230 D N 0.291 120.665 120.400 -0.045 0.000 2.505 230 D HA 0.057 4.696 4.640 -0.000 0.000 0.250 230 D C -0.297 175.919 176.300 -0.140 0.000 1.164 230 D CA -0.216 53.740 54.000 -0.074 0.000 0.870 230 D CB 2.190 42.963 40.800 -0.045 0.000 1.160 230 D HN 0.065 nan 8.370 nan 0.000 0.549 231 K N 1.311 121.582 120.400 -0.216 0.000 2.020 231 K HA -0.091 4.229 4.320 -0.000 0.000 0.212 231 K C 0.431 176.939 176.600 -0.153 0.000 1.050 231 K CA 1.148 57.210 56.287 -0.375 0.000 0.929 231 K CB 0.186 32.540 32.500 -0.244 0.000 0.714 231 K HN 0.214 nan 8.250 nan 0.000 0.443 232 T N 0.810 115.314 114.554 -0.083 0.000 2.727 232 T HA 0.234 4.584 4.350 -0.000 0.000 0.298 232 T C -0.411 174.193 174.700 -0.161 0.000 0.942 232 T CA -0.380 61.689 62.100 -0.051 0.000 0.997 232 T CB 1.410 70.228 68.868 -0.084 0.000 0.917 232 T HN 0.281 nan 8.240 nan 0.000 0.487 233 T N 1.656 116.159 114.554 -0.085 0.000 2.711 233 T HA 0.667 5.017 4.350 -0.000 0.000 0.302 233 T C 0.245 174.861 174.700 -0.140 0.000 1.373 233 T CA -0.240 61.753 62.100 -0.178 0.000 1.000 233 T CB 1.083 69.963 68.868 0.019 0.000 1.483 233 T HN 0.632 nan 8.240 nan 0.000 0.499 234 G N 0.724 109.084 108.800 -0.732 0.000 2.525 234 G HA2 0.682 4.642 3.960 -0.000 0.000 0.287 234 G HA3 0.682 4.642 3.960 -0.000 0.000 0.287 234 G C -0.944 173.529 174.900 -0.713 0.000 1.350 234 G CA -0.437 44.007 45.100 -1.093 0.000 1.039 234 G HN 0.669 nan 8.290 nan 0.000 0.513 235 R N -1.164 119.123 120.500 -0.355 0.000 2.673 235 R HA 0.499 4.839 4.340 -0.000 0.000 0.281 235 R C -0.853 175.646 176.300 0.332 0.000 0.991 235 R CA -0.720 55.428 56.100 0.080 0.000 0.896 235 R CB 1.963 32.248 30.300 -0.025 0.000 1.201 235 R HN 0.445 nan 8.270 nan 0.000 0.457 236 M N 0.813 120.635 119.600 0.369 0.000 2.753 236 M HA 0.753 5.233 4.480 -0.000 0.000 0.299 236 M C -0.241 176.210 176.300 0.251 0.000 1.219 236 M CA -0.491 55.027 55.300 0.364 0.000 0.900 236 M CB 1.942 34.761 32.600 0.365 0.000 1.628 236 M HN 0.738 nan 8.290 nan 0.000 0.502 237 A N -0.074 122.902 122.820 0.260 0.000 2.572 237 A HA 0.843 5.163 4.320 -0.000 0.000 0.295 237 A C -1.340 176.163 177.584 -0.136 0.000 1.072 237 A CA -0.713 51.352 52.037 0.047 0.000 0.691 237 A CB 1.452 20.521 19.000 0.115 0.000 1.291 237 A HN 0.614 nan 8.150 nan 0.000 0.404 238 S N 0.368 115.879 115.700 -0.315 0.000 2.473 238 S HA 0.830 5.300 4.470 -0.000 0.000 0.307 238 S C -1.131 173.233 174.600 -0.394 0.000 1.094 238 S CA -0.153 57.964 58.200 -0.138 0.000 1.070 238 S CB 0.442 63.699 63.200 0.095 0.000 1.019 238 S HN 0.446 nan 8.310 nan 0.000 0.480 239 F N 1.914 121.995 119.950 0.218 0.000 2.577 239 F HA 0.747 5.274 4.527 0.000 0.000 0.318 239 F C -0.093 175.869 175.800 0.271 0.000 1.065 239 F CA -0.967 57.179 58.000 0.244 0.000 0.929 239 F CB 1.386 40.566 39.000 0.300 0.000 1.237 239 F HN 0.385 nan 8.300 nan 0.000 0.468 240 I N 1.763 122.641 120.570 0.513 0.000 2.787 240 I HA 0.540 4.710 4.170 -0.000 0.000 0.294 240 I C -2.211 174.150 176.117 0.407 0.000 1.365 240 I CA -0.398 61.074 61.300 0.286 0.000 1.029 240 I CB 1.942 40.077 38.000 0.226 0.000 1.313 240 I HN 0.847 nan 8.210 nan 0.000 0.431 241 W N 5.928 127.260 121.300 0.053 0.000 3.146 241 W HA 0.641 5.301 4.660 -0.000 0.000 0.319 241 W C -2.502 174.006 176.519 -0.018 0.000 1.258 241 W CA -1.033 56.310 57.345 -0.005 0.000 1.189 241 W CB 0.400 29.839 29.460 -0.035 0.000 1.412 241 W HN 0.281 nan 8.180 nan 0.000 0.567 242 L N 3.363 124.676 121.223 0.150 0.000 2.350 242 L HA 0.423 4.763 4.340 -0.000 0.000 0.275 242 L C 0.701 177.675 176.870 0.173 0.000 1.099 242 L CA -0.842 54.026 54.840 0.046 0.000 0.808 242 L CB 0.581 42.650 42.059 0.016 0.000 1.149 242 L HN 0.444 nan 8.230 nan 0.000 0.442 243 I N 0.000 120.622 120.570 0.087 0.000 2.984 243 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 243 I CA 0.000 61.386 61.300 0.143 0.000 1.566 243 I CB 0.000 38.041 38.000 0.068 0.000 1.214 243 I HN 0.000 nan 8.210 nan 0.000 0.494