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 1hrv_1_2 DATA FIRST_RESID 8 DATA SEQUENCE GYSDRVQQIT LGNSTITTQE AANAVVCYAE WPEYLPDVDA SDVNKTSKPD DATA SEQUENCE TSVCRFYTLD SKTWTTGSKG WCWKLPDALK DMGVFGQNMF FHSLGRSGYT DATA SEQUENCE VHVQCNATKF HSGCLLVVVI PEHQLASHEG GNVSVKYTFT HPGERGIDLS DATA SEQUENCE SANEVGGPVK DVLYNMNGTL LGNLLIFPHQ FINLRTNNTA TIVIPYINSV DATA SEQUENCE PIDSMTRHNN VSLMVIPIAP LTVPTGATPS LPITVTIAPM CTEFSGIRSK DATA SEQUENCE SIVPQ 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 8 G HA2 0.000 nan 3.960 nan 0.000 0.244 8 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 8 G C 0.000 175.176 174.900 0.461 0.000 0.946 8 G CA 0.000 45.229 45.100 0.215 0.000 0.502 9 Y N 1.849 122.149 120.300 0.001 0.000 2.425 9 Y HA 0.658 5.208 4.550 -0.000 0.000 0.331 9 Y C 0.823 176.725 175.900 0.004 0.000 1.157 9 Y CA -1.168 56.933 58.100 0.002 0.000 1.372 9 Y CB 1.382 39.842 38.460 0.000 0.000 1.253 9 Y HN 0.069 nan 8.280 nan 0.000 0.536 10 S N 0.750 116.531 115.700 0.134 0.000 2.607 10 S HA 0.305 4.775 4.470 -0.000 0.000 0.303 10 S C 0.640 175.277 174.600 0.061 0.000 1.086 10 S CA -0.738 57.510 58.200 0.081 0.000 0.995 10 S CB 1.165 64.395 63.200 0.051 0.000 1.084 10 S HN 0.630 nan 8.310 nan 0.000 0.507 11 D N 1.440 121.871 120.400 0.052 0.000 2.265 11 D HA -0.021 4.619 4.640 -0.000 0.000 0.208 11 D C 1.902 178.223 176.300 0.034 0.000 0.977 11 D CA 0.908 54.934 54.000 0.044 0.000 0.871 11 D CB 0.158 40.981 40.800 0.039 0.000 0.925 11 D HN 0.363 nan 8.370 nan 0.000 0.485 12 R N -0.135 120.382 120.500 0.028 0.000 2.066 12 R HA 0.014 4.354 4.340 -0.000 0.000 0.232 12 R C 0.515 176.822 176.300 0.011 0.000 1.131 12 R CA 0.444 56.556 56.100 0.021 0.000 0.955 12 R CB -0.427 29.886 30.300 0.021 0.000 0.851 12 R HN 0.084 nan 8.270 nan 0.000 0.432 13 V N 2.137 122.048 119.914 -0.004 0.000 2.532 13 V HA 0.248 4.368 4.120 -0.000 0.000 0.295 13 V C 0.065 176.135 176.094 -0.040 0.000 1.041 13 V CA -0.387 61.897 62.300 -0.027 0.000 0.926 13 V CB 1.726 33.519 31.823 -0.050 0.000 0.992 13 V HN 0.230 nan 8.190 nan 0.000 0.457 14 Q N 2.947 122.722 119.800 -0.043 0.000 2.482 14 Q HA 0.495 4.835 4.340 -0.000 0.000 0.286 14 Q C -1.451 174.509 176.000 -0.066 0.000 1.007 14 Q CA -0.745 55.030 55.803 -0.046 0.000 0.801 14 Q CB 3.349 32.077 28.738 -0.017 0.000 1.455 14 Q HN 0.776 nan 8.270 nan 0.000 0.398 15 Q N 1.807 121.570 119.800 -0.062 0.000 2.304 15 Q HA 0.597 4.937 4.340 -0.000 0.000 0.270 15 Q C -1.747 174.235 176.000 -0.029 0.000 1.035 15 Q CA -0.387 55.377 55.803 -0.065 0.000 0.781 15 Q CB 1.471 30.172 28.738 -0.062 0.000 1.261 15 Q HN 0.646 nan 8.270 nan 0.000 0.444 16 I N 3.280 123.837 120.570 -0.022 0.000 2.382 16 I HA 0.349 4.519 4.170 -0.000 0.000 0.286 16 I C -0.670 175.537 176.117 0.150 0.000 1.002 16 I CA -0.605 60.749 61.300 0.089 0.000 1.135 16 I CB 2.155 40.253 38.000 0.164 0.000 1.288 16 I HN 0.545 nan 8.210 nan 0.000 0.448 17 T N 7.287 121.905 114.554 0.107 0.000 2.779 17 T HA 0.616 4.966 4.350 -0.000 0.000 0.280 17 T C -0.743 173.988 174.700 0.051 0.000 0.987 17 T CA -0.380 61.772 62.100 0.088 0.000 0.966 17 T CB 1.342 70.230 68.868 0.033 0.000 0.933 17 T HN 0.191 nan 8.240 nan 0.000 0.442 18 L N 3.467 124.703 121.223 0.021 0.000 2.541 18 L HA 0.622 4.962 4.340 -0.000 0.000 0.266 18 L C 0.547 177.349 176.870 -0.113 0.000 0.966 18 L CA 0.844 55.613 54.840 -0.118 0.000 0.871 18 L CB 0.567 42.426 42.059 -0.333 0.000 1.232 18 L HN 0.885 nan 8.230 nan 0.000 0.408 19 G N 4.815 113.572 108.800 -0.070 0.000 2.559 19 G HA2 -0.417 3.543 3.960 -0.000 0.000 0.282 19 G HA3 -0.417 3.543 3.960 -0.000 0.000 0.282 19 G C 0.457 175.343 174.900 -0.025 0.000 1.177 19 G CA 0.727 45.797 45.100 -0.051 0.000 0.960 19 G HN 1.326 nan 8.290 nan 0.000 0.540 20 N N 0.183 118.867 118.700 -0.026 0.000 2.234 20 N HA 0.441 5.181 4.740 -0.000 0.000 0.227 20 N C 0.118 175.628 175.510 0.001 0.000 1.151 20 N CA 0.979 54.024 53.050 -0.008 0.000 0.865 20 N CB 0.685 39.168 38.487 -0.007 0.000 1.066 20 N HN 1.083 nan 8.380 nan 0.000 0.515 21 S N -1.247 114.464 115.700 0.019 0.000 2.538 21 S HA 0.615 5.085 4.470 -0.000 0.000 0.288 21 S C -0.798 173.886 174.600 0.140 0.000 1.108 21 S CA -0.571 57.672 58.200 0.071 0.000 0.971 21 S CB 1.876 65.143 63.200 0.111 0.000 1.041 21 S HN 0.019 nan 8.310 nan 0.000 0.483 22 T N 2.981 117.578 114.554 0.072 0.000 2.876 22 T HA 0.592 4.942 4.350 -0.000 0.000 0.289 22 T C -0.796 173.843 174.700 -0.103 0.000 1.014 22 T CA -0.505 61.613 62.100 0.030 0.000 0.986 22 T CB 0.892 69.758 68.868 -0.003 0.000 1.021 22 T HN 0.689 nan 8.240 nan 0.000 0.458 23 I N 3.002 123.448 120.570 -0.207 0.000 2.433 23 I HA 0.473 4.643 4.170 -0.000 0.000 0.292 23 I C 0.167 176.136 176.117 -0.248 0.000 1.001 23 I CA -0.691 60.393 61.300 -0.360 0.000 1.119 23 I CB 2.072 39.586 38.000 -0.810 0.000 1.289 23 I HN 0.677 nan 8.210 nan 0.000 0.438 24 T N 0.921 115.367 114.554 -0.180 0.000 2.841 24 T HA 0.513 4.863 4.350 -0.000 0.000 0.283 24 T C -0.514 174.139 174.700 -0.080 0.000 1.000 24 T CA -0.702 61.329 62.100 -0.117 0.000 0.977 24 T CB 1.891 70.713 68.868 -0.077 0.000 0.979 24 T HN 0.523 nan 8.240 nan 0.000 0.446 25 T N 1.766 116.291 114.554 -0.049 0.000 2.861 25 T HA 0.394 4.744 4.350 -0.000 0.000 0.287 25 T C 0.182 174.879 174.700 -0.004 0.000 1.003 25 T CA -0.509 61.597 62.100 0.010 0.000 0.977 25 T CB 1.933 70.855 68.868 0.090 0.000 0.996 25 T HN 0.767 nan 8.240 nan 0.000 0.448 26 Q N 2.219 122.019 119.800 -0.000 0.000 2.219 26 Q HA 0.292 4.632 4.340 -0.000 0.000 0.209 26 Q C 0.042 176.044 176.000 0.005 0.000 0.854 26 Q CA 0.213 56.013 55.803 -0.005 0.000 0.960 26 Q CB 0.541 29.273 28.738 -0.009 0.000 1.116 26 Q HN 0.674 nan 8.270 nan 0.000 0.500 27 E N -0.045 120.162 120.200 0.013 0.000 4.230 27 E HA 0.275 4.625 4.350 -0.000 0.000 0.218 27 E C -1.297 175.317 176.600 0.024 0.000 1.140 27 E CA -0.296 56.114 56.400 0.017 0.000 1.405 27 E CB 1.032 30.740 29.700 0.013 0.000 1.193 27 E HN 0.232 nan 8.360 nan 0.000 0.423 28 A N 0.530 123.367 122.820 0.029 0.000 2.272 28 A HA 0.781 5.101 4.320 -0.000 0.000 0.275 28 A C 0.246 177.850 177.584 0.034 0.000 1.096 28 A CA 0.001 52.060 52.037 0.037 0.000 0.822 28 A CB 0.794 19.820 19.000 0.043 0.000 1.088 28 A HN 0.316 nan 8.150 nan 0.000 0.495 29 A N 1.153 123.995 122.820 0.036 0.000 3.216 29 A HA 0.559 4.879 4.320 -0.000 0.000 0.321 29 A C 0.121 177.724 177.584 0.032 0.000 1.042 29 A CA 0.195 52.254 52.037 0.037 0.000 0.838 29 A CB -0.883 18.145 19.000 0.047 0.000 1.136 29 A HN 1.344 nan 8.150 nan 0.000 0.483 30 N N -0.323 118.398 118.700 0.034 0.000 2.615 30 N HA -0.047 4.693 4.740 -0.000 0.000 0.167 30 N C -0.166 175.364 175.510 0.034 0.000 0.858 30 N CA 1.233 54.304 53.050 0.035 0.000 0.890 30 N CB -0.446 38.058 38.487 0.028 0.000 0.837 30 N HN 1.792 nan 8.380 nan 0.000 0.671 31 A N -1.013 121.825 122.820 0.030 0.000 2.604 31 A HA 0.628 4.948 4.320 -0.000 0.000 0.295 31 A C -1.301 176.279 177.584 -0.007 0.000 1.067 31 A CA -0.394 51.655 52.037 0.021 0.000 0.683 31 A CB 1.648 20.681 19.000 0.055 0.000 1.281 31 A HN 0.453 nan 8.150 nan 0.000 0.407 32 V N 1.034 120.917 119.914 -0.052 0.000 2.547 32 V HA 0.570 4.690 4.120 -0.000 0.000 0.299 32 V C -0.515 175.512 176.094 -0.111 0.000 1.040 32 V CA -0.431 61.814 62.300 -0.092 0.000 0.913 32 V CB 1.795 33.524 31.823 -0.156 0.000 0.992 32 V HN 0.720 nan 8.190 nan 0.000 0.449 33 V N 3.325 123.180 119.914 -0.099 0.000 2.349 33 V HA 0.223 4.343 4.120 -0.000 0.000 0.284 33 V C 0.083 176.087 176.094 -0.150 0.000 1.014 33 V CA -0.755 61.459 62.300 -0.144 0.000 0.826 33 V CB 1.178 32.985 31.823 -0.028 0.000 1.009 33 V HN 1.025 nan 8.190 nan 0.000 0.431 34 C N 5.900 125.074 119.300 -0.210 0.000 2.298 34 C HA -0.011 4.449 4.460 -0.000 0.000 0.395 34 C C 1.077 175.944 174.990 -0.204 0.000 1.526 34 C CA 0.310 59.134 59.018 -0.324 0.000 1.458 34 C CB -1.974 25.637 27.740 -0.215 0.000 2.506 34 C HN 0.947 nan 8.230 nan 0.000 0.604 35 Y N 0.169 120.471 120.300 0.004 0.000 4.324 35 Y HA -0.295 4.255 4.550 -0.000 0.000 0.224 35 Y C 1.381 177.295 175.900 0.023 0.000 1.113 35 Y CA 1.607 59.715 58.100 0.014 0.000 1.887 35 Y CB -2.012 36.457 38.460 0.014 0.000 1.602 35 Y HN 1.389 nan 8.280 nan 0.000 0.654 36 A N -1.270 121.586 122.820 0.060 0.000 2.826 36 A HA -0.257 4.063 4.320 -0.000 0.000 0.274 36 A C 0.385 178.046 177.584 0.130 0.000 1.443 36 A CA 1.605 53.695 52.037 0.088 0.000 0.833 36 A CB -1.443 17.608 19.000 0.086 0.000 1.023 36 A HN 0.611 nan 8.150 nan 0.000 0.600 37 E N -1.102 119.176 120.200 0.130 0.000 2.222 37 E HA 0.396 4.746 4.350 -0.000 0.000 0.267 37 E C -0.504 176.176 176.600 0.132 0.000 0.884 37 E CA -0.721 55.770 56.400 0.152 0.000 0.764 37 E CB 1.328 31.106 29.700 0.131 0.000 1.169 37 E HN 0.478 nan 8.360 nan 0.000 0.413 38 W N 4.969 126.279 121.300 0.017 0.000 2.438 38 W HA 0.316 4.976 4.660 -0.000 0.000 0.324 38 W C -2.369 174.138 176.519 -0.020 0.000 1.119 38 W CA -2.186 55.156 57.345 -0.005 0.000 1.221 38 W CB 1.023 30.478 29.460 -0.007 0.000 1.253 38 W HN 0.363 nan 8.180 nan 0.000 0.555 39 P HA -0.034 nan 4.420 nan 0.000 0.265 39 P C -0.886 176.432 177.300 0.031 0.000 1.193 39 P CA 0.816 63.854 63.100 -0.103 0.000 0.765 39 P CB 0.778 32.332 31.700 -0.243 0.000 0.823 40 E N 1.510 121.695 120.200 -0.025 0.000 2.408 40 E HA 0.338 4.688 4.350 -0.000 0.000 0.275 40 E C -0.932 175.597 176.600 -0.118 0.000 0.935 40 E CA -0.932 55.455 56.400 -0.020 0.000 0.775 40 E CB 0.708 30.450 29.700 0.070 0.000 1.277 40 E HN 0.200 nan 8.360 nan 0.000 0.455 41 Y N 0.379 120.665 120.300 -0.023 0.000 2.258 41 Y HA 0.172 4.722 4.550 -0.000 0.000 0.345 41 Y C 0.526 176.394 175.900 -0.053 0.000 1.303 41 Y CA -0.580 57.480 58.100 -0.066 0.000 1.537 41 Y CB 0.311 38.730 38.460 -0.069 0.000 1.383 41 Y HN 0.442 nan 8.280 nan 0.000 0.606 42 L N 5.439 126.734 121.223 0.121 0.000 2.325 42 L HA 0.394 4.734 4.340 -0.000 0.000 0.284 42 L C -2.387 174.513 176.870 0.049 0.000 1.089 42 L CA -2.042 52.822 54.840 0.040 0.000 0.836 42 L CB -0.282 41.769 42.059 -0.014 0.000 1.184 42 L HN 0.341 nan 8.230 nan 0.000 0.444 43 P HA 0.123 nan 4.420 nan 0.000 0.272 43 P C -0.371 176.943 177.300 0.023 0.000 1.223 43 P CA -0.244 62.877 63.100 0.035 0.000 0.784 43 P CB 0.816 32.539 31.700 0.037 0.000 0.923 44 D N 0.617 121.025 120.400 0.014 0.000 2.144 44 D HA -0.124 4.516 4.640 -0.000 0.000 0.199 44 D C 1.763 178.071 176.300 0.014 0.000 0.984 44 D CA 0.845 54.851 54.000 0.010 0.000 0.834 44 D CB -0.520 40.283 40.800 0.005 0.000 0.955 44 D HN 0.115 nan 8.370 nan 0.000 0.465 45 V N 0.988 120.912 119.914 0.016 0.000 2.594 45 V HA -0.187 3.933 4.120 -0.000 0.000 0.253 45 V C 0.891 176.998 176.094 0.021 0.000 1.069 45 V CA 1.853 64.163 62.300 0.017 0.000 1.082 45 V CB -0.089 31.744 31.823 0.018 0.000 0.680 45 V HN -0.052 nan 8.190 nan 0.000 0.469 46 D N 0.189 120.604 120.400 0.026 0.000 2.360 46 D HA 0.298 4.938 4.640 -0.000 0.000 0.210 46 D C 0.868 177.187 176.300 0.030 0.000 1.047 46 D CA 0.776 54.795 54.000 0.031 0.000 0.854 46 D CB 0.147 40.971 40.800 0.041 0.000 0.936 46 D HN 0.573 nan 8.370 nan 0.000 0.514 47 A N -0.055 122.779 122.820 0.023 0.000 2.386 47 A HA 0.406 4.726 4.320 -0.000 0.000 0.248 47 A C 1.266 178.863 177.584 0.021 0.000 1.082 47 A CA 0.154 52.202 52.037 0.020 0.000 0.789 47 A CB 1.031 20.038 19.000 0.012 0.000 1.025 47 A HN 0.067 nan 8.150 nan 0.000 0.490 48 S N -0.265 115.448 115.700 0.022 0.000 3.608 48 S HA 0.081 4.551 4.470 -0.000 0.000 0.234 48 S C 0.456 175.069 174.600 0.022 0.000 1.077 48 S CA 0.541 58.755 58.200 0.023 0.000 0.827 48 S CB -0.535 62.682 63.200 0.028 0.000 0.964 48 S HN 0.970 nan 8.310 nan 0.000 0.547 49 D N 2.042 122.457 120.400 0.024 0.000 2.525 49 D HA 0.020 4.660 4.640 -0.000 0.000 0.235 49 D C 1.219 177.531 176.300 0.021 0.000 1.137 49 D CA 0.676 54.692 54.000 0.026 0.000 0.868 49 D CB 1.246 42.064 40.800 0.031 0.000 1.180 49 D HN 0.232 nan 8.370 nan 0.000 0.465 50 V N 0.860 120.787 119.914 0.020 0.000 3.623 50 V HA 0.141 4.261 4.120 -0.000 0.000 0.271 50 V C 0.567 176.671 176.094 0.017 0.000 1.248 50 V CA -0.209 62.101 62.300 0.016 0.000 1.156 50 V CB -0.887 30.945 31.823 0.015 0.000 0.870 50 V HN 0.430 nan 8.190 nan 0.000 0.453 51 N N 2.857 121.571 118.700 0.023 0.000 2.513 51 N HA 0.162 4.902 4.740 -0.000 0.000 0.268 51 N C -0.017 175.505 175.510 0.021 0.000 1.180 51 N CA 0.097 53.164 53.050 0.028 0.000 0.948 51 N CB 1.451 39.964 38.487 0.043 0.000 1.083 51 N HN 0.570 nan 8.380 nan 0.000 0.455 52 K N 0.825 121.236 120.400 0.018 0.000 2.448 52 K HA 0.030 4.350 4.320 -0.000 0.000 0.278 52 K C 0.301 176.908 176.600 0.011 0.000 1.009 52 K CA -0.226 56.065 56.287 0.006 0.000 0.995 52 K CB 0.368 32.870 32.500 0.004 0.000 0.917 52 K HN 0.574 nan 8.250 nan 0.000 0.481 53 T N 0.418 114.968 114.554 -0.005 0.000 2.862 53 T HA 0.309 4.659 4.350 -0.000 0.000 0.276 53 T C -0.126 174.571 174.700 -0.005 0.000 0.974 53 T CA -0.932 61.166 62.100 -0.004 0.000 0.966 53 T CB 1.432 70.282 68.868 -0.030 0.000 1.072 53 T HN 0.482 nan 8.240 nan 0.000 0.538 54 S N -0.066 115.635 115.700 0.002 0.000 2.454 54 S HA 0.480 4.950 4.470 -0.000 0.000 0.306 54 S C -0.904 173.718 174.600 0.037 0.000 1.100 54 S CA -0.916 57.303 58.200 0.032 0.000 1.087 54 S CB 0.214 63.456 63.200 0.070 0.000 1.019 54 S HN 0.690 nan 8.310 nan 0.000 0.480 55 K N 5.037 125.456 120.400 0.033 0.000 2.592 55 K HA 0.287 4.607 4.320 -0.000 0.000 0.212 55 K C -2.276 174.378 176.600 0.089 0.000 1.013 55 K CA -1.704 54.617 56.287 0.056 0.000 1.034 55 K CB 1.393 33.884 32.500 -0.015 0.000 1.292 55 K HN 0.390 nan 8.250 nan 0.000 0.521 56 P HA -0.174 nan 4.420 nan 0.000 0.228 56 P C 0.116 177.488 177.300 0.120 0.000 1.151 56 P CA 0.867 64.054 63.100 0.146 0.000 0.770 56 P CB 0.198 32.026 31.700 0.214 0.000 0.786 57 D N -1.168 119.305 120.400 0.121 0.000 3.685 57 D HA -0.238 4.402 4.640 -0.000 0.000 0.152 57 D C 1.113 177.462 176.300 0.082 0.000 0.966 57 D CA 2.784 56.842 54.000 0.097 0.000 1.085 57 D CB -1.529 39.310 40.800 0.066 0.000 0.521 57 D HN 0.208 nan 8.370 nan 0.000 0.543 58 T N -2.292 112.295 114.554 0.055 0.000 2.977 58 T HA 0.003 4.353 4.350 -0.000 0.000 0.271 58 T C 1.835 176.563 174.700 0.048 0.000 1.105 58 T CA 1.862 63.982 62.100 0.032 0.000 1.116 58 T CB -0.296 68.582 68.868 0.017 0.000 0.878 58 T HN 0.205 nan 8.240 nan 0.000 0.509 59 S N 0.668 116.419 115.700 0.086 0.000 2.470 59 S HA 0.106 4.576 4.470 -0.000 0.000 0.225 59 S C 2.116 176.831 174.600 0.192 0.000 1.006 59 S CA 0.700 58.970 58.200 0.116 0.000 0.934 59 S CB 0.104 63.371 63.200 0.112 0.000 0.778 59 S HN 0.679 nan 8.310 nan 0.000 0.517 60 V N -2.903 117.149 119.914 0.231 0.000 3.570 60 V HA 0.310 4.430 4.120 -0.000 0.000 0.257 60 V C 0.681 176.916 176.094 0.236 0.000 1.272 60 V CA -0.013 62.514 62.300 0.378 0.000 1.079 60 V CB -0.331 31.811 31.823 0.532 0.000 0.829 60 V HN 0.351 nan 8.190 nan 0.000 0.454 61 C N 4.197 123.546 119.300 0.082 0.000 2.694 61 C HA 0.660 5.120 4.460 -0.000 0.000 0.517 61 C C 0.929 175.812 174.990 -0.179 0.000 1.184 61 C CA -0.729 58.257 59.018 -0.053 0.000 1.476 61 C CB -2.419 25.292 27.740 -0.048 0.000 1.743 61 C HN 0.738 nan 8.230 nan 0.000 0.612 62 R N -0.948 119.384 120.500 -0.281 0.000 2.987 62 R HA 0.729 5.068 4.340 -0.000 0.000 0.248 62 R C -1.336 174.611 176.300 -0.589 0.000 1.264 62 R CA -0.757 55.105 56.100 -0.396 0.000 1.026 62 R CB 0.753 30.862 30.300 -0.318 0.000 1.286 62 R HN 0.041 nan 8.270 nan 0.000 0.483 63 F N 1.260 120.974 119.950 -0.394 0.000 2.391 63 F HA 0.366 4.893 4.527 -0.000 0.000 0.359 63 F C -0.734 174.818 175.800 -0.413 0.000 1.122 63 F CA -0.485 57.322 58.000 -0.320 0.000 1.120 63 F CB 0.884 39.778 39.000 -0.177 0.000 1.142 63 F HN 0.290 nan 8.300 nan 0.000 0.483 64 Y N 1.442 121.821 120.300 0.131 0.000 2.341 64 Y HA 0.329 4.879 4.550 -0.000 0.000 0.340 64 Y C 0.597 176.513 175.900 0.025 0.000 0.997 64 Y CA -0.913 57.220 58.100 0.055 0.000 1.149 64 Y CB 0.977 39.439 38.460 0.003 0.000 1.171 64 Y HN 0.374 nan 8.280 nan 0.000 0.494 65 T N 5.869 120.505 114.554 0.138 0.000 2.747 65 T HA 0.258 4.608 4.350 -0.000 0.000 0.301 65 T C 0.122 174.833 174.700 0.018 0.000 0.952 65 T CA -0.603 61.516 62.100 0.032 0.000 0.983 65 T CB -0.142 68.726 68.868 0.001 0.000 0.930 65 T HN 0.214 nan 8.240 nan 0.000 0.494 66 L N 3.066 124.265 121.223 -0.040 0.000 2.492 66 L HA 0.130 4.470 4.340 -0.000 0.000 0.280 66 L C 1.006 177.866 176.870 -0.018 0.000 1.240 66 L CA 0.156 54.972 54.840 -0.040 0.000 0.831 66 L CB -0.083 41.875 42.059 -0.168 0.000 1.100 66 L HN 0.566 nan 8.230 nan 0.000 0.505 67 D N 0.085 120.508 120.400 0.037 0.000 2.449 67 D HA 0.015 4.655 4.640 -0.000 0.000 0.236 67 D C -0.197 176.122 176.300 0.032 0.000 1.149 67 D CA 0.365 54.390 54.000 0.042 0.000 0.878 67 D CB 0.640 41.480 40.800 0.066 0.000 1.198 67 D HN 0.489 nan 8.370 nan 0.000 0.446 68 S N 1.644 117.350 115.700 0.009 0.000 2.576 68 S HA 0.255 4.725 4.470 -0.000 0.000 0.276 68 S C 0.105 174.690 174.600 -0.025 0.000 1.339 68 S CA -0.463 57.724 58.200 -0.022 0.000 1.039 68 S CB 0.752 63.941 63.200 -0.018 0.000 0.902 68 S HN 0.257 nan 8.310 nan 0.000 0.516 69 K N 1.331 121.668 120.400 -0.104 0.000 2.168 69 K HA 0.587 4.907 4.320 -0.000 0.000 0.239 69 K C -0.458 176.109 176.600 -0.056 0.000 0.999 69 K CA -0.409 55.779 56.287 -0.163 0.000 0.900 69 K CB 1.186 33.305 32.500 -0.634 0.000 1.111 69 K HN 0.435 nan 8.250 nan 0.000 0.452 70 T N 1.283 115.903 114.554 0.111 0.000 2.833 70 T HA 0.174 4.524 4.350 -0.000 0.000 0.297 70 T C -1.427 173.539 174.700 0.443 0.000 1.015 70 T CA -0.577 61.653 62.100 0.216 0.000 0.963 70 T CB 0.167 69.142 68.868 0.179 0.000 0.955 70 T HN 0.377 nan 8.240 nan 0.000 0.449 71 W N 5.422 126.845 121.300 0.205 0.000 2.322 71 W HA 0.551 5.211 4.660 -0.000 0.000 0.307 71 W C 0.208 176.845 176.519 0.198 0.000 1.220 71 W CA -0.740 56.801 57.345 0.327 0.000 1.210 71 W CB 0.205 29.830 29.460 0.274 0.000 1.223 71 W HN 0.671 nan 8.180 nan 0.000 0.511 72 T N 1.388 116.195 114.554 0.422 0.000 2.887 72 T HA 0.212 4.561 4.350 -0.000 0.000 0.292 72 T C 0.631 175.403 174.700 0.121 0.000 1.087 72 T CA -0.264 61.914 62.100 0.129 0.000 1.009 72 T CB 1.602 70.544 68.868 0.124 0.000 1.203 72 T HN 0.279 nan 8.240 nan 0.000 0.518 73 T N -0.059 114.503 114.554 0.014 0.000 2.977 73 T HA 0.097 4.447 4.350 -0.000 0.000 0.271 73 T C 1.692 176.431 174.700 0.065 0.000 1.105 73 T CA 1.884 63.995 62.100 0.018 0.000 1.116 73 T CB -1.065 67.792 68.868 -0.018 0.000 0.878 73 T HN 0.847 nan 8.240 nan 0.000 0.509 74 G N 0.124 108.964 108.800 0.068 0.000 3.088 74 G HA2 0.221 4.181 3.960 -0.000 0.000 0.217 74 G HA3 0.221 4.181 3.960 -0.000 0.000 0.217 74 G C 0.435 175.352 174.900 0.029 0.000 1.159 74 G CA -0.246 44.879 45.100 0.042 0.000 0.760 74 G HN 0.412 nan 8.290 nan 0.000 0.550 75 S N 0.545 116.299 115.700 0.089 0.000 2.560 75 S HA 0.180 4.650 4.470 -0.000 0.000 0.284 75 S C 1.107 175.590 174.600 -0.196 0.000 1.327 75 S CA -0.127 58.039 58.200 -0.057 0.000 1.055 75 S CB 1.394 64.693 63.200 0.165 0.000 0.868 75 S HN 0.219 nan 8.310 nan 0.000 0.506 76 K N 1.221 121.395 120.400 -0.376 0.000 2.313 76 K HA 0.280 4.600 4.320 -0.000 0.000 0.197 76 K C 1.010 177.331 176.600 -0.466 0.000 1.061 76 K CA 0.517 56.608 56.287 -0.327 0.000 0.980 76 K CB 0.331 32.670 32.500 -0.268 0.000 0.888 76 K HN 0.844 nan 8.250 nan 0.000 0.502 77 G N 0.312 108.598 108.800 -0.856 0.000 2.353 77 G HA2 0.126 4.086 3.960 -0.000 0.000 0.308 77 G HA3 0.126 4.086 3.960 -0.000 0.000 0.308 77 G C -1.854 172.552 174.900 -0.824 0.000 1.418 77 G CA -1.022 43.635 45.100 -0.738 0.000 0.966 77 G HN 0.020 nan 8.290 nan 0.000 0.638 78 W N -1.165 120.016 121.300 -0.198 0.000 2.962 78 W HA 0.632 5.292 4.660 -0.000 0.000 0.341 78 W C -0.456 175.818 176.519 -0.410 0.000 1.155 78 W CA -1.022 56.081 57.345 -0.404 0.000 1.165 78 W CB 2.188 31.264 29.460 -0.640 0.000 1.435 78 W HN 0.901 nan 8.180 nan 0.000 0.546 79 C N 2.553 121.665 119.300 -0.313 0.000 2.551 79 C HA 0.701 5.161 4.460 -0.000 0.000 0.332 79 C C -0.761 174.086 174.990 -0.238 0.000 1.139 79 C CA -0.311 58.625 59.018 -0.137 0.000 1.328 79 C CB 0.352 28.064 27.740 -0.045 0.000 1.903 79 C HN 0.745 nan 8.230 nan 0.000 0.459 80 W N 3.896 125.202 121.300 0.010 0.000 2.706 80 W HA 0.521 5.181 4.660 -0.000 0.000 0.346 80 W C -0.310 176.174 176.519 -0.057 0.000 1.071 80 W CA -0.657 56.674 57.345 -0.024 0.000 1.206 80 W CB 2.136 31.566 29.460 -0.051 0.000 1.413 80 W HN 0.543 nan 8.180 nan 0.000 0.542 81 K N 1.392 121.885 120.400 0.155 0.000 2.203 81 K HA 0.638 4.958 4.320 -0.000 0.000 0.251 81 K C -0.814 175.776 176.600 -0.017 0.000 0.944 81 K CA -0.430 55.873 56.287 0.026 0.000 0.829 81 K CB 1.826 34.303 32.500 -0.039 0.000 1.125 81 K HN 0.283 nan 8.250 nan 0.000 0.430 82 L N 4.180 125.352 121.223 -0.085 0.000 2.346 82 L HA 0.474 4.814 4.340 -0.000 0.000 0.276 82 L C -1.674 175.195 176.870 -0.003 0.000 1.006 82 L CA -1.923 52.831 54.840 -0.142 0.000 0.817 82 L CB 2.251 44.043 42.059 -0.446 0.000 1.272 82 L HN 0.579 nan 8.230 nan 0.000 0.421 83 P HA -0.040 nan 4.420 nan 0.000 0.249 83 P C 0.488 177.892 177.300 0.173 0.000 1.241 83 P CA 0.299 63.530 63.100 0.218 0.000 0.781 83 P CB 0.456 32.431 31.700 0.458 0.000 1.088 84 D N 1.988 122.451 120.400 0.105 0.000 2.127 84 D HA -0.220 4.420 4.640 -0.000 0.000 0.190 84 D C 2.151 178.537 176.300 0.143 0.000 1.000 84 D CA 2.144 56.228 54.000 0.139 0.000 0.839 84 D CB -0.715 40.133 40.800 0.080 0.000 0.955 84 D HN 0.025 nan 8.370 nan 0.000 0.446 85 A N -0.153 122.728 122.820 0.102 0.000 2.009 85 A HA -0.184 4.136 4.320 -0.000 0.000 0.222 85 A C 2.248 179.864 177.584 0.053 0.000 1.175 85 A CA 1.621 53.719 52.037 0.103 0.000 0.651 85 A CB -0.799 18.232 19.000 0.053 0.000 0.815 85 A HN 0.465 nan 8.150 nan 0.000 0.459 86 L N -0.275 120.977 121.223 0.049 0.000 2.628 86 L HA 0.019 4.359 4.340 -0.000 0.000 0.229 86 L C 2.116 179.108 176.870 0.204 0.000 1.137 86 L CA 0.363 55.212 54.840 0.015 0.000 0.909 86 L CB -0.147 41.794 42.059 -0.197 0.000 1.137 86 L HN 0.379 nan 8.230 nan 0.000 0.470 87 K N -0.034 120.519 120.400 0.256 0.000 2.286 87 K HA -0.217 4.103 4.320 -0.000 0.000 0.203 87 K C 0.601 177.391 176.600 0.316 0.000 1.045 87 K CA 1.653 58.146 56.287 0.344 0.000 0.935 87 K CB -0.242 32.504 32.500 0.409 0.000 0.737 87 K HN 0.276 nan 8.250 nan 0.000 0.460 88 D N 0.009 120.515 120.400 0.176 0.000 2.479 88 D HA 0.132 4.772 4.640 -0.000 0.000 0.218 88 D C -0.287 176.033 176.300 0.033 0.000 1.177 88 D CA -0.126 53.937 54.000 0.105 0.000 0.830 88 D CB 0.381 41.222 40.800 0.068 0.000 1.014 88 D HN 0.119 nan 8.370 nan 0.000 0.503 89 M N 0.943 120.504 119.600 -0.065 0.000 2.077 89 M HA 0.269 4.749 4.480 -0.000 0.000 0.348 89 M C 1.341 177.545 176.300 -0.160 0.000 1.252 89 M CA -0.004 55.117 55.300 -0.298 0.000 1.096 89 M CB 0.387 32.388 32.600 -0.998 0.000 1.568 89 M HN 0.053 nan 8.290 nan 0.000 0.456 90 G N 3.106 111.936 108.800 0.049 0.000 2.602 90 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.306 90 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.306 90 G C 0.724 175.729 174.900 0.175 0.000 1.301 90 G CA 0.173 45.382 45.100 0.181 0.000 0.974 90 G HN 0.489 nan 8.290 nan 0.000 0.547 91 V N 0.894 120.942 119.914 0.223 0.000 3.141 91 V HA 0.060 4.180 4.120 -0.000 0.000 0.265 91 V C 2.191 178.396 176.094 0.185 0.000 1.126 91 V CA 2.250 64.654 62.300 0.174 0.000 1.141 91 V CB -0.778 31.137 31.823 0.153 0.000 0.743 91 V HN 0.549 nan 8.190 nan 0.000 0.492 92 F N 2.380 122.412 119.950 0.137 0.000 2.051 92 F HA -0.071 4.456 4.527 -0.000 0.000 0.296 92 F C 2.268 178.108 175.800 0.066 0.000 1.122 92 F CA 2.016 60.110 58.000 0.157 0.000 1.201 92 F CB -0.848 38.249 39.000 0.162 0.000 0.978 92 F HN 0.174 nan 8.300 nan 0.000 0.472 93 G N -0.191 108.713 108.800 0.173 0.000 2.440 93 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.218 93 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.218 93 G C 1.489 176.451 174.900 0.104 0.000 1.154 93 G CA 0.829 46.005 45.100 0.127 0.000 0.767 93 G HN 0.363 nan 8.290 nan 0.000 0.552 94 Q N 0.621 120.483 119.800 0.104 0.000 2.050 94 Q HA -0.060 4.280 4.340 -0.000 0.000 0.202 94 Q C 2.556 178.645 176.000 0.148 0.000 0.980 94 Q CA 0.880 56.806 55.803 0.205 0.000 0.840 94 Q CB -0.641 28.216 28.738 0.199 0.000 0.898 94 Q HN 0.434 nan 8.270 nan 0.000 0.424 95 N N 0.548 119.143 118.700 -0.176 0.000 2.094 95 N HA -0.174 4.566 4.740 -0.000 0.000 0.191 95 N C 1.788 176.957 175.510 -0.567 0.000 1.023 95 N CA 1.196 53.913 53.050 -0.555 0.000 0.857 95 N CB -0.258 37.386 38.487 -1.404 0.000 1.013 95 N HN 0.274 nan 8.380 nan 0.000 0.426 96 M N -0.367 118.865 119.600 -0.614 0.000 2.065 96 M HA -0.178 4.301 4.480 -0.000 0.000 0.259 96 M C 1.434 177.453 176.300 -0.468 0.000 1.069 96 M CA 1.722 56.722 55.300 -0.500 0.000 1.110 96 M CB -0.105 32.158 32.600 -0.562 0.000 1.328 96 M HN -0.024 nan 8.290 nan 0.000 0.405 97 F N -1.118 118.769 119.950 -0.106 0.000 2.456 97 F HA -0.038 4.489 4.527 -0.000 0.000 0.298 97 F C 1.602 177.262 175.800 -0.234 0.000 1.104 97 F CA 1.011 58.913 58.000 -0.162 0.000 1.435 97 F CB -0.263 38.593 39.000 -0.240 0.000 1.078 97 F HN 0.083 nan 8.300 nan 0.000 0.546 98 F N -1.611 118.326 119.950 -0.022 0.000 2.473 98 F HA 0.063 4.590 4.527 -0.000 0.000 0.294 98 F C 0.778 176.401 175.800 -0.295 0.000 1.103 98 F CA 0.314 58.224 58.000 -0.151 0.000 1.442 98 F CB -0.446 38.419 39.000 -0.224 0.000 1.097 98 F HN -0.163 nan 8.300 nan 0.000 0.547 99 H N -2.169 116.925 119.070 0.039 0.000 2.502 99 H HA 0.250 4.806 4.556 -0.000 0.000 0.338 99 H C 1.219 176.570 175.328 0.038 0.000 1.155 99 H CA -0.218 55.860 56.048 0.051 0.000 1.237 99 H CB 1.477 31.286 29.762 0.078 0.000 1.534 99 H HN -0.252 nan 8.280 nan 0.000 0.523 100 S N 1.203 116.999 115.700 0.160 0.000 2.399 100 S HA 0.032 4.502 4.470 -0.000 0.000 0.231 100 S C 0.321 174.992 174.600 0.117 0.000 1.022 100 S CA 1.050 59.315 58.200 0.109 0.000 0.983 100 S CB -0.057 63.197 63.200 0.091 0.000 0.803 100 S HN 0.378 nan 8.310 nan 0.000 0.480 101 L N -1.133 120.181 121.223 0.151 0.000 2.424 101 L HA 0.728 5.068 4.340 -0.000 0.000 0.258 101 L C -0.066 176.877 176.870 0.122 0.000 0.995 101 L CA -0.623 54.286 54.840 0.114 0.000 0.821 101 L CB 2.378 44.488 42.059 0.085 0.000 1.383 101 L HN 0.178 nan 8.230 nan 0.000 0.410 102 G N 0.804 109.638 108.800 0.058 0.000 2.608 102 G HA2 0.722 4.682 3.960 -0.000 0.000 0.291 102 G HA3 0.722 4.682 3.960 -0.000 0.000 0.291 102 G C -2.256 172.528 174.900 -0.193 0.000 1.425 102 G CA -0.596 44.476 45.100 -0.046 0.000 0.787 102 G HN 0.635 nan 8.290 nan 0.000 0.484 103 R N -0.904 119.361 120.500 -0.392 0.000 2.629 103 R HA 0.729 5.069 4.340 -0.000 0.000 0.266 103 R C -1.901 174.112 176.300 -0.479 0.000 1.051 103 R CA -0.451 55.338 56.100 -0.519 0.000 0.895 103 R CB 1.811 31.663 30.300 -0.746 0.000 1.246 103 R HN 1.019 nan 8.270 nan 0.000 0.459 104 S N 1.007 116.490 115.700 -0.361 0.000 2.567 104 S HA 0.699 5.169 4.470 -0.000 0.000 0.270 104 S C -1.219 173.099 174.600 -0.471 0.000 1.152 104 S CA -0.099 57.855 58.200 -0.410 0.000 0.835 104 S CB 1.627 64.625 63.200 -0.338 0.000 1.115 104 S HN 0.915 nan 8.310 nan 0.000 0.459 105 G N 0.835 109.280 108.800 -0.592 0.000 2.667 105 G HA2 0.795 4.755 3.960 -0.000 0.000 0.310 105 G HA3 0.795 4.755 3.960 -0.000 0.000 0.310 105 G C -2.079 172.315 174.900 -0.844 0.000 1.259 105 G CA -0.512 44.273 45.100 -0.525 0.000 1.019 105 G HN 0.573 nan 8.290 nan 0.000 0.496 106 Y N -1.918 118.285 120.300 -0.161 0.000 2.597 106 Y HA 0.528 5.078 4.550 -0.000 0.000 0.340 106 Y C 0.087 175.869 175.900 -0.197 0.000 1.097 106 Y CA -0.812 57.184 58.100 -0.174 0.000 1.037 106 Y CB 2.288 40.665 38.460 -0.138 0.000 1.305 106 Y HN 0.444 nan 8.280 nan 0.000 0.463 107 T N 2.329 116.882 114.554 -0.002 0.000 2.758 107 T HA 0.545 4.895 4.350 -0.000 0.000 0.285 107 T C -0.921 173.850 174.700 0.118 0.000 0.981 107 T CA -0.528 61.576 62.100 0.007 0.000 0.965 107 T CB 0.582 69.470 68.868 0.033 0.000 0.927 107 T HN 0.319 nan 8.240 nan 0.000 0.448 108 V N 4.324 124.278 119.914 0.068 0.000 2.394 108 V HA 0.352 4.472 4.120 -0.000 0.000 0.282 108 V C -0.448 175.692 176.094 0.077 0.000 1.031 108 V CA -0.719 61.599 62.300 0.029 0.000 0.881 108 V CB 1.130 32.910 31.823 -0.072 0.000 0.982 108 V HN 0.849 nan 8.190 nan 0.000 0.451 109 H N 3.883 122.914 119.070 -0.066 0.000 2.792 109 H HA 0.595 5.151 4.556 -0.000 0.000 0.298 109 H C -1.003 174.229 175.328 -0.161 0.000 1.042 109 H CA -0.399 55.579 56.048 -0.117 0.000 1.300 109 H CB 1.327 30.973 29.762 -0.193 0.000 1.431 109 H HN 0.401 nan 8.280 nan 0.000 0.496 110 V N 5.874 125.552 119.914 -0.394 0.000 2.407 110 V HA 0.290 4.410 4.120 -0.000 0.000 0.278 110 V C -0.190 175.644 176.094 -0.432 0.000 1.037 110 V CA -0.533 61.546 62.300 -0.368 0.000 0.900 110 V CB 1.311 32.980 31.823 -0.258 0.000 0.983 110 V HN 0.765 nan 8.190 nan 0.000 0.459 111 Q N 3.241 122.830 119.800 -0.351 0.000 2.333 111 Q HA 0.680 5.020 4.340 -0.000 0.000 0.267 111 Q C -0.822 175.092 176.000 -0.143 0.000 1.012 111 Q CA -0.334 55.308 55.803 -0.268 0.000 0.824 111 Q CB 2.297 30.901 28.738 -0.222 0.000 1.290 111 Q HN 0.768 nan 8.270 nan 0.000 0.449 112 C N 4.346 123.598 119.300 -0.080 0.000 2.982 112 C HA 0.427 4.887 4.460 -0.000 0.000 0.372 112 C C -1.451 173.554 174.990 0.024 0.000 1.061 112 C CA -0.643 58.377 59.018 0.004 0.000 1.309 112 C CB -0.072 27.706 27.740 0.062 0.000 1.766 112 C HN 1.015 nan 8.230 nan 0.000 0.504 113 N N 4.271 122.971 118.700 -0.001 0.000 2.430 113 N HA 0.844 5.583 4.740 -0.000 0.000 0.298 113 N C -0.196 175.272 175.510 -0.069 0.000 1.130 113 N CA -0.031 53.008 53.050 -0.019 0.000 0.894 113 N CB 2.396 40.869 38.487 -0.024 0.000 1.209 113 N HN 0.803 nan 8.380 nan 0.000 0.503 114 A N 0.431 123.183 122.820 -0.114 0.000 3.972 114 A HA 0.737 5.057 4.320 -0.000 0.000 0.166 114 A C -0.332 177.134 177.584 -0.197 0.000 0.722 114 A CA 0.233 52.074 52.037 -0.326 0.000 1.045 114 A CB 0.442 19.208 19.000 -0.390 0.000 1.949 114 A HN 0.949 nan 8.150 nan 0.000 0.853 115 T N -2.503 111.998 114.554 -0.088 0.000 2.778 115 T HA 0.467 4.817 4.350 -0.000 0.000 0.293 115 T C -0.395 174.429 174.700 0.206 0.000 1.144 115 T CA -0.229 61.967 62.100 0.160 0.000 1.010 115 T CB 1.186 70.258 68.868 0.340 0.000 1.325 115 T HN 0.461 nan 8.240 nan 0.000 0.515 116 K N -0.086 120.392 120.400 0.130 0.000 2.569 116 K HA 0.184 4.503 4.320 -0.000 0.000 0.193 116 K C 0.111 176.611 176.600 -0.167 0.000 1.026 116 K CA 0.522 56.771 56.287 -0.064 0.000 1.093 116 K CB -0.430 31.951 32.500 -0.198 0.000 0.849 116 K HN 0.463 nan 8.250 nan 0.000 0.509 117 F N -0.552 119.458 119.950 0.101 0.000 2.717 117 F HA 0.172 4.699 4.527 -0.000 0.000 0.297 117 F C 0.772 176.565 175.800 -0.012 0.000 1.113 117 F CA -0.526 57.488 58.000 0.022 0.000 1.319 117 F CB -0.113 38.871 39.000 -0.027 0.000 1.097 117 F HN -0.038 nan 8.300 nan 0.000 0.595 118 H N -0.036 119.118 119.070 0.141 0.000 2.603 118 H HA 0.519 5.075 4.556 -0.000 0.000 0.370 118 H C 0.119 175.461 175.328 0.024 0.000 1.225 118 H CA -0.244 55.832 56.048 0.046 0.000 1.410 118 H CB 0.675 30.441 29.762 0.008 0.000 1.495 118 H HN -0.075 nan 8.280 nan 0.000 0.602 119 S N -0.542 115.230 115.700 0.120 0.000 2.618 119 S HA 0.835 5.305 4.470 -0.000 0.000 0.277 119 S C -0.266 174.384 174.600 0.084 0.000 1.138 119 S CA -0.458 57.793 58.200 0.086 0.000 0.844 119 S CB 2.422 65.653 63.200 0.051 0.000 1.127 119 S HN 1.093 nan 8.310 nan 0.000 0.474 120 G N -0.913 107.981 108.800 0.157 0.000 2.329 120 G HA2 0.407 4.367 3.960 -0.000 0.000 0.308 120 G HA3 0.407 4.367 3.960 -0.000 0.000 0.308 120 G C -1.499 173.657 174.900 0.427 0.000 1.587 120 G CA -0.202 45.094 45.100 0.327 0.000 0.978 120 G HN 1.486 nan 8.290 nan 0.000 0.685 121 C N 2.031 121.607 119.300 0.459 0.000 2.716 121 C HA 0.736 5.196 4.460 -0.000 0.000 0.366 121 C C -0.365 174.749 174.990 0.206 0.000 1.073 121 C CA -0.668 58.523 59.018 0.288 0.000 1.260 121 C CB -0.287 27.556 27.740 0.171 0.000 1.755 121 C HN 0.830 nan 8.230 nan 0.000 0.475 122 L N 4.942 126.215 121.223 0.084 0.000 2.334 122 L HA 0.618 4.958 4.340 -0.000 0.000 0.275 122 L C -0.184 176.736 176.870 0.083 0.000 1.036 122 L CA -0.735 54.068 54.840 -0.061 0.000 0.807 122 L CB 1.479 43.386 42.059 -0.253 0.000 1.231 122 L HN 0.588 nan 8.230 nan 0.000 0.438 123 L N 3.067 124.295 121.223 0.009 0.000 2.275 123 L HA 0.480 4.820 4.340 -0.000 0.000 0.288 123 L C -0.689 176.094 176.870 -0.146 0.000 1.046 123 L CA -0.059 54.677 54.840 -0.172 0.000 0.805 123 L CB 1.537 43.488 42.059 -0.180 0.000 1.193 123 L HN 0.257 nan 8.230 nan 0.000 0.426 124 V N 6.514 126.331 119.914 -0.162 0.000 2.334 124 V HA 0.557 4.677 4.120 -0.000 0.000 0.281 124 V C -0.353 175.688 176.094 -0.089 0.000 1.016 124 V CA -0.431 61.810 62.300 -0.099 0.000 0.832 124 V CB 1.366 33.130 31.823 -0.099 0.000 0.999 124 V HN 0.644 nan 8.190 nan 0.000 0.439 125 V N 6.316 126.185 119.914 -0.074 0.000 2.876 125 V HA 0.691 4.811 4.120 -0.000 0.000 0.312 125 V C -0.915 175.119 176.094 -0.100 0.000 1.085 125 V CA -0.390 61.874 62.300 -0.059 0.000 0.945 125 V CB 2.727 34.508 31.823 -0.071 0.000 1.017 125 V HN 0.516 nan 8.190 nan 0.000 0.428 126 V N 7.239 127.094 119.914 -0.098 0.000 2.384 126 V HA 0.525 4.645 4.120 -0.000 0.000 0.287 126 V C -0.189 175.752 176.094 -0.255 0.000 1.020 126 V CA -0.332 61.882 62.300 -0.143 0.000 0.850 126 V CB 1.461 33.230 31.823 -0.089 0.000 0.987 126 V HN 0.690 nan 8.190 nan 0.000 0.436 127 I N 7.663 127.975 120.570 -0.431 0.000 2.328 127 I HA 0.366 4.536 4.170 -0.000 0.000 0.287 127 I C -2.436 173.451 176.117 -0.382 0.000 1.012 127 I CA -2.037 58.783 61.300 -0.800 0.000 1.195 127 I CB 1.938 39.282 38.000 -1.092 0.000 1.350 127 I HN 0.395 nan 8.210 nan 0.000 0.464 128 P HA 0.068 nan 4.420 nan 0.000 0.271 128 P C -0.378 176.920 177.300 -0.004 0.000 1.216 128 P CA 0.041 63.132 63.100 -0.015 0.000 0.771 128 P CB 0.406 32.161 31.700 0.092 0.000 0.864 129 E N 0.289 120.499 120.200 0.018 0.000 2.252 129 E HA -0.286 4.064 4.350 -0.000 0.000 0.218 129 E C -0.212 176.447 176.600 0.098 0.000 1.253 129 E CA 0.671 57.118 56.400 0.077 0.000 0.705 129 E CB -2.136 27.627 29.700 0.106 0.000 1.172 129 E HN 0.705 nan 8.360 nan 0.000 0.369 130 H N 0.989 120.020 119.070 -0.065 0.000 3.392 130 H HA 0.087 4.642 4.556 -0.000 0.000 0.253 130 H C 0.702 176.011 175.328 -0.032 0.000 1.682 130 H CA -0.024 55.979 56.048 -0.076 0.000 1.535 130 H CB 0.231 29.921 29.762 -0.119 0.000 1.823 130 H HN 0.229 nan 8.280 nan 0.000 0.576 131 Q N 4.950 124.732 119.800 -0.030 0.000 2.281 131 Q HA 0.115 4.455 4.340 -0.000 0.000 0.267 131 Q C -0.384 175.506 176.000 -0.182 0.000 1.053 131 Q CA -0.410 55.347 55.803 -0.076 0.000 0.905 131 Q CB 0.546 29.277 28.738 -0.011 0.000 1.195 131 Q HN 0.665 nan 8.270 nan 0.000 0.398 132 L N 2.161 123.253 121.223 -0.219 0.000 2.475 132 L HA 0.493 4.833 4.340 -0.000 0.000 0.253 132 L C 0.154 176.962 176.870 -0.103 0.000 1.198 132 L CA -0.609 54.094 54.840 -0.229 0.000 0.814 132 L CB 0.877 42.822 42.059 -0.191 0.000 1.134 132 L HN 0.671 nan 8.230 nan 0.000 0.478 133 A N 0.878 123.655 122.820 -0.072 0.000 2.325 133 A HA 0.501 4.821 4.320 -0.000 0.000 0.333 133 A C -0.329 177.256 177.584 0.002 0.000 1.155 133 A CA -0.372 51.649 52.037 -0.026 0.000 0.814 133 A CB 1.539 20.530 19.000 -0.015 0.000 1.206 133 A HN 0.573 nan 8.150 nan 0.000 0.482 134 S N 0.049 115.757 115.700 0.013 0.000 2.548 134 S HA 0.239 4.708 4.470 -0.000 0.000 0.277 134 S C 1.344 175.993 174.600 0.083 0.000 1.315 134 S CA -0.343 57.887 58.200 0.051 0.000 1.050 134 S CB 0.150 63.346 63.200 -0.007 0.000 0.918 134 S HN 0.846 nan 8.310 nan 0.000 0.497 135 H N 2.917 121.946 119.070 -0.068 0.000 2.521 135 H HA 0.071 4.627 4.556 -0.000 0.000 0.286 135 H C 1.461 176.761 175.328 -0.046 0.000 1.034 135 H CA 1.237 57.254 56.048 -0.052 0.000 1.278 135 H CB -0.376 29.352 29.762 -0.057 0.000 1.386 135 H HN 0.739 nan 8.280 nan 0.000 0.567 136 E N 1.000 120.914 120.200 -0.477 0.000 2.265 136 E HA 0.092 4.442 4.350 -0.000 0.000 0.196 136 E C 0.975 177.482 176.600 -0.155 0.000 0.996 136 E CA 0.944 57.141 56.400 -0.337 0.000 0.832 136 E CB -0.017 29.522 29.700 -0.269 0.000 0.756 136 E HN 0.750 nan 8.360 nan 0.000 0.491 137 G N -1.559 107.180 108.800 -0.101 0.000 2.584 137 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.229 137 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.229 137 G C 0.756 175.623 174.900 -0.055 0.000 1.320 137 G CA -0.427 44.636 45.100 -0.063 0.000 0.891 137 G HN 0.898 nan 8.290 nan 0.000 0.573 138 G N 0.223 108.997 108.800 -0.044 0.000 2.660 138 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.321 138 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.321 138 G C 0.768 175.650 174.900 -0.029 0.000 1.246 138 G CA 1.819 46.898 45.100 -0.035 0.000 1.000 138 G HN 2.642 nan 8.290 nan 0.000 0.550 139 N N -0.296 118.388 118.700 -0.025 0.000 2.517 139 N HA 0.307 5.047 4.740 -0.000 0.000 0.285 139 N C -0.075 175.426 175.510 -0.014 0.000 1.528 139 N CA 0.356 53.396 53.050 -0.016 0.000 0.892 139 N CB 0.337 38.818 38.487 -0.011 0.000 1.356 139 N HN 0.637 nan 8.380 nan 0.000 0.495 140 V N 1.324 121.223 119.914 -0.025 0.000 2.655 140 V HA 0.125 4.245 4.120 -0.000 0.000 0.300 140 V C 1.215 177.307 176.094 -0.004 0.000 1.044 140 V CA -0.182 62.103 62.300 -0.024 0.000 1.095 140 V CB 0.793 32.581 31.823 -0.058 0.000 0.952 140 V HN 0.563 nan 8.190 nan 0.000 0.485 141 S N 4.374 120.083 115.700 0.016 0.000 2.707 141 S HA 0.568 5.038 4.470 -0.000 0.000 0.276 141 S C -0.537 174.096 174.600 0.055 0.000 1.179 141 S CA -0.668 57.555 58.200 0.038 0.000 0.992 141 S CB 1.747 64.978 63.200 0.052 0.000 1.030 141 S HN 0.467 nan 8.310 nan 0.000 0.554 142 V N 3.611 123.572 119.914 0.078 0.000 2.334 142 V HA 0.363 4.483 4.120 -0.000 0.000 0.281 142 V C 0.010 176.230 176.094 0.209 0.000 1.016 142 V CA -0.933 61.434 62.300 0.111 0.000 0.832 142 V CB 1.029 32.898 31.823 0.076 0.000 0.999 142 V HN 0.840 nan 8.190 nan 0.000 0.439 143 K N 3.396 123.991 120.400 0.324 0.000 2.380 143 K HA 0.028 4.348 4.320 -0.000 0.000 0.267 143 K C 0.854 177.683 176.600 0.383 0.000 0.990 143 K CA -0.175 56.333 56.287 0.368 0.000 0.946 143 K CB 1.107 33.866 32.500 0.431 0.000 0.937 143 K HN 0.618 nan 8.250 nan 0.000 0.491 144 Y N 3.050 123.455 120.300 0.175 0.000 1.977 144 Y HA -0.401 4.149 4.550 -0.000 0.000 0.264 144 Y C 2.293 178.309 175.900 0.193 0.000 1.167 144 Y CA 3.157 61.370 58.100 0.188 0.000 1.102 144 Y CB -0.760 37.717 38.460 0.029 0.000 0.948 144 Y HN 0.792 nan 8.280 nan 0.000 0.489 145 T N 0.062 114.763 114.554 0.246 0.000 2.685 145 T HA -0.302 4.048 4.350 -0.000 0.000 0.268 145 T C 1.598 176.192 174.700 -0.176 0.000 1.034 145 T CA 1.975 64.040 62.100 -0.058 0.000 1.149 145 T CB -1.103 67.554 68.868 -0.352 0.000 0.860 145 T HN 0.311 nan 8.240 nan 0.000 0.449 146 F N 2.265 122.294 119.950 0.133 0.000 2.269 146 F HA -0.000 4.527 4.527 -0.000 0.000 0.301 146 F C 2.660 178.477 175.800 0.028 0.000 1.082 146 F CA 1.163 59.202 58.000 0.064 0.000 1.360 146 F CB -1.016 38.010 39.000 0.043 0.000 1.041 146 F HN 0.307 nan 8.300 nan 0.000 0.512 147 T N -4.200 110.447 114.554 0.154 0.000 3.186 147 T HA 0.142 4.492 4.350 -0.000 0.000 0.257 147 T C -0.045 174.535 174.700 -0.201 0.000 1.029 147 T CA 0.015 62.095 62.100 -0.033 0.000 0.916 147 T CB -0.713 68.089 68.868 -0.110 0.000 1.041 147 T HN 0.265 nan 8.240 nan 0.000 0.562 148 H N 1.026 120.047 119.070 -0.083 0.000 2.716 148 H HA 0.315 4.871 4.556 -0.000 0.000 0.230 148 H C -1.993 173.330 175.328 -0.009 0.000 1.401 148 H CA -1.715 54.289 56.048 -0.073 0.000 1.168 148 H CB 0.793 30.471 29.762 -0.139 0.000 1.935 148 H HN 0.161 nan 8.280 nan 0.000 0.538 149 P HA -0.060 nan 4.420 nan 0.000 0.226 149 P C 1.154 178.508 177.300 0.090 0.000 1.146 149 P CA 1.586 64.724 63.100 0.063 0.000 0.773 149 P CB 0.549 32.261 31.700 0.020 0.000 0.772 150 G N 1.323 110.198 108.800 0.126 0.000 2.598 150 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.244 150 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.244 150 G C 0.810 175.819 174.900 0.181 0.000 1.302 150 G CA 0.305 45.493 45.100 0.146 0.000 0.903 150 G HN 0.355 nan 8.290 nan 0.000 0.575 151 E N 0.104 120.407 120.200 0.172 0.000 2.265 151 E HA -0.097 4.253 4.350 -0.000 0.000 0.196 151 E C 2.378 179.165 176.600 0.311 0.000 0.996 151 E CA 1.169 57.704 56.400 0.224 0.000 0.832 151 E CB -0.120 29.663 29.700 0.138 0.000 0.756 151 E HN 0.530 nan 8.360 nan 0.000 0.491 152 R N 0.321 120.934 120.500 0.189 0.000 2.120 152 R HA -0.039 4.301 4.340 -0.000 0.000 0.234 152 R C 1.064 177.360 176.300 -0.006 0.000 1.123 152 R CA 0.870 57.045 56.100 0.126 0.000 0.975 152 R CB -0.408 29.933 30.300 0.069 0.000 0.866 152 R HN 0.330 nan 8.270 nan 0.000 0.446 153 G N 0.203 108.956 108.800 -0.080 0.000 2.752 153 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.234 153 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.234 153 G C -0.320 174.407 174.900 -0.289 0.000 1.367 153 G CA -0.342 44.486 45.100 -0.452 0.000 0.879 153 G HN 0.219 nan 8.290 nan 0.000 0.563 154 I N 0.697 121.082 120.570 -0.309 0.000 2.412 154 I HA 0.348 4.518 4.170 -0.000 0.000 0.296 154 I C -0.564 175.436 176.117 -0.195 0.000 0.987 154 I CA -0.549 60.648 61.300 -0.172 0.000 1.180 154 I CB 1.832 39.760 38.000 -0.120 0.000 1.340 154 I HN 0.518 nan 8.210 nan 0.000 0.455 155 D N 6.386 126.703 120.400 -0.140 0.000 2.427 155 D HA 0.168 4.808 4.640 -0.000 0.000 0.226 155 D C 0.435 176.599 176.300 -0.225 0.000 1.076 155 D CA -0.509 53.379 54.000 -0.186 0.000 0.849 155 D CB 1.535 42.287 40.800 -0.080 0.000 1.052 155 D HN 0.295 nan 8.370 nan 0.000 0.515 156 L N 3.213 124.250 121.223 -0.311 0.000 2.642 156 L HA -0.077 4.263 4.340 -0.000 0.000 0.236 156 L C 1.808 178.533 176.870 -0.241 0.000 1.169 156 L CA 1.154 55.841 54.840 -0.256 0.000 0.851 156 L CB -0.445 41.442 42.059 -0.287 0.000 0.968 156 L HN 0.475 nan 8.230 nan 0.000 0.453 157 S N -3.859 111.690 115.700 -0.252 0.000 2.629 157 S HA 0.188 4.657 4.470 -0.000 0.000 0.236 157 S C 0.786 175.312 174.600 -0.123 0.000 1.010 157 S CA -0.059 58.032 58.200 -0.182 0.000 0.981 157 S CB -0.151 62.929 63.200 -0.200 0.000 0.919 157 S HN 0.330 nan 8.310 nan 0.000 0.514 158 S N 1.550 117.179 115.700 -0.119 0.000 2.634 158 S HA 0.762 5.232 4.470 -0.000 0.000 0.261 158 S C 0.397 174.944 174.600 -0.087 0.000 1.271 158 S CA -0.228 57.925 58.200 -0.079 0.000 0.985 158 S CB 0.725 63.886 63.200 -0.065 0.000 0.968 158 S HN 0.784 nan 8.310 nan 0.000 0.568 159 A N 1.594 124.372 122.820 -0.071 0.000 2.322 159 A HA 0.475 4.795 4.320 -0.000 0.000 0.269 159 A C 0.312 177.815 177.584 -0.135 0.000 1.094 159 A CA -0.794 51.194 52.037 -0.082 0.000 0.807 159 A CB -0.333 18.637 19.000 -0.049 0.000 1.047 159 A HN 0.856 nan 8.150 nan 0.000 0.487 160 N N 1.433 120.030 118.700 -0.171 0.000 2.353 160 N HA 0.113 4.853 4.740 -0.000 0.000 0.248 160 N C 0.217 175.579 175.510 -0.246 0.000 1.240 160 N CA 0.598 53.435 53.050 -0.354 0.000 0.862 160 N CB 0.291 38.580 38.487 -0.330 0.000 1.086 160 N HN 0.748 nan 8.380 nan 0.000 0.453 161 E N -0.703 119.291 120.200 -0.344 0.000 2.404 161 E HA 0.542 4.892 4.350 -0.000 0.000 0.264 161 E C -0.982 175.493 176.600 -0.209 0.000 0.946 161 E CA -1.062 55.217 56.400 -0.202 0.000 0.806 161 E CB 0.971 30.581 29.700 -0.148 0.000 1.334 161 E HN 0.029 nan 8.360 nan 0.000 0.429 162 V N 0.880 120.708 119.914 -0.144 0.000 2.364 162 V HA 0.457 4.577 4.120 -0.000 0.000 0.272 162 V C 0.922 176.903 176.094 -0.188 0.000 1.036 162 V CA 0.918 63.181 62.300 -0.061 0.000 0.880 162 V CB 0.150 31.984 31.823 0.018 0.000 0.991 162 V HN 1.049 nan 8.190 nan 0.000 0.460 163 G N 4.021 112.714 108.800 -0.179 0.000 2.176 163 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.232 163 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.232 163 G C 0.504 175.095 174.900 -0.515 0.000 0.986 163 G CA -0.134 44.886 45.100 -0.134 0.000 0.643 163 G HN 1.227 nan 8.290 nan 0.000 0.522 164 G N 0.257 108.439 108.800 -1.030 0.000 2.522 164 G HA2 0.761 4.721 3.960 -0.000 0.000 0.304 164 G HA3 0.761 4.721 3.960 -0.000 0.000 0.304 164 G C -1.931 172.798 174.900 -0.284 0.000 1.210 164 G CA -0.605 43.910 45.100 -0.976 0.000 0.960 164 G HN 0.287 nan 8.290 nan 0.000 0.497 165 P HA 0.249 nan 4.420 nan 0.000 0.278 165 P C 0.057 177.266 177.300 -0.152 0.000 1.266 165 P CA -0.308 62.740 63.100 -0.087 0.000 0.807 165 P CB 1.651 33.306 31.700 -0.074 0.000 1.094 166 V N 1.188 121.067 119.914 -0.059 0.000 2.881 166 V HA 0.133 4.253 4.120 -0.000 0.000 0.303 166 V C 0.678 176.720 176.094 -0.087 0.000 1.070 166 V CA 0.308 62.573 62.300 -0.058 0.000 1.074 166 V CB 0.083 31.938 31.823 0.054 0.000 1.012 166 V HN 0.532 nan 8.190 nan 0.000 0.482 167 K N 2.982 123.324 120.400 -0.098 0.000 2.592 167 K HA 0.331 4.651 4.320 -0.000 0.000 0.203 167 K C -0.384 176.167 176.600 -0.082 0.000 1.070 167 K CA -0.303 55.924 56.287 -0.100 0.000 1.062 167 K CB 0.261 32.678 32.500 -0.138 0.000 0.814 167 K HN 0.658 nan 8.250 nan 0.000 0.502 168 D N 1.800 122.176 120.400 -0.039 0.000 2.349 168 D HA -0.028 4.612 4.640 -0.000 0.000 0.266 168 D C 1.327 177.572 176.300 -0.091 0.000 1.293 168 D CA 0.124 54.093 54.000 -0.051 0.000 0.926 168 D CB 1.123 41.967 40.800 0.074 0.000 1.090 168 D HN -0.108 nan 8.370 nan 0.000 0.502 169 V N 4.463 124.297 119.914 -0.134 0.000 2.295 169 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 169 V C 2.503 178.491 176.094 -0.178 0.000 1.049 169 V CA 0.691 62.912 62.300 -0.131 0.000 1.024 169 V CB -0.460 31.283 31.823 -0.134 0.000 0.648 169 V HN 0.592 nan 8.190 nan 0.000 0.447 170 L N -0.662 120.361 121.223 -0.334 0.000 2.551 170 L HA -0.137 4.203 4.340 -0.000 0.000 0.230 170 L C 1.599 178.238 176.870 -0.385 0.000 1.163 170 L CA 1.879 56.474 54.840 -0.409 0.000 0.826 170 L CB -0.661 41.114 42.059 -0.474 0.000 0.943 170 L HN 0.490 nan 8.230 nan 0.000 0.452 171 Y N -1.175 119.130 120.300 0.008 0.000 2.660 171 Y HA 0.229 4.779 4.550 -0.000 0.000 0.254 171 Y C 1.011 176.935 175.900 0.040 0.000 1.176 171 Y CA -1.440 56.673 58.100 0.021 0.000 1.195 171 Y CB -0.485 37.983 38.460 0.014 0.000 1.190 171 Y HN 0.164 nan 8.280 nan 0.000 0.535 172 N N 0.393 119.182 118.700 0.149 0.000 2.681 172 N HA -0.305 4.435 4.740 -0.000 0.000 0.250 172 N C 0.388 176.021 175.510 0.204 0.000 1.133 172 N CA 1.449 54.595 53.050 0.160 0.000 0.732 172 N CB -1.516 37.080 38.487 0.181 0.000 1.107 172 N HN 0.650 nan 8.380 nan 0.000 0.559 173 M N -2.921 116.756 119.600 0.129 0.000 2.856 173 M HA -0.312 4.168 4.480 -0.000 0.000 0.189 173 M C 0.306 176.613 176.300 0.011 0.000 0.612 173 M CA 1.914 57.242 55.300 0.046 0.000 0.673 173 M CB -2.178 30.411 32.600 -0.018 0.000 2.440 173 M HN 0.667 nan 8.290 nan 0.000 0.437 174 N N -1.951 116.798 118.700 0.081 0.000 2.127 174 N HA 0.396 5.136 4.740 -0.000 0.000 0.229 174 N C 0.733 176.270 175.510 0.046 0.000 1.374 174 N CA -0.078 52.998 53.050 0.044 0.000 0.763 174 N CB 1.316 39.834 38.487 0.053 0.000 1.269 174 N HN 0.446 nan 8.380 nan 0.000 0.516 175 G N 0.910 109.734 108.800 0.040 0.000 2.132 175 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.234 175 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.234 175 G C -0.017 174.890 174.900 0.012 0.000 0.989 175 G CA 0.542 45.613 45.100 -0.048 0.000 0.676 175 G HN 0.782 nan 8.290 nan 0.000 0.522 176 T N -1.889 112.731 114.554 0.110 0.000 2.916 176 T HA 0.765 5.115 4.350 -0.000 0.000 0.292 176 T C 0.068 174.886 174.700 0.196 0.000 1.055 176 T CA -1.015 61.163 62.100 0.131 0.000 1.009 176 T CB 2.508 71.459 68.868 0.137 0.000 1.118 176 T HN 0.474 nan 8.240 nan 0.000 0.497 177 L N 2.687 124.008 121.223 0.164 0.000 2.326 177 L HA 0.304 4.644 4.340 -0.000 0.000 0.278 177 L C 1.661 178.593 176.870 0.102 0.000 1.092 177 L CA -0.875 54.064 54.840 0.165 0.000 0.810 177 L CB 1.318 43.457 42.059 0.133 0.000 1.153 177 L HN 0.747 nan 8.230 nan 0.000 0.439 178 L N 3.724 124.984 121.223 0.062 0.000 2.021 178 L HA -0.163 4.177 4.340 -0.000 0.000 0.215 178 L C 2.130 179.017 176.870 0.028 0.000 1.074 178 L CA 2.515 57.372 54.840 0.028 0.000 0.760 178 L CB -0.860 41.190 42.059 -0.014 0.000 0.889 178 L HN 0.798 nan 8.230 nan 0.000 0.433 179 G N -0.763 108.055 108.800 0.030 0.000 2.507 179 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.221 179 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.221 179 G C 1.231 176.143 174.900 0.020 0.000 1.119 179 G CA 1.150 46.267 45.100 0.029 0.000 0.751 179 G HN 0.550 nan 8.290 nan 0.000 0.574 180 N N -0.252 118.464 118.700 0.026 0.000 2.268 180 N HA 0.122 4.862 4.740 -0.000 0.000 0.204 180 N C 1.340 176.855 175.510 0.008 0.000 1.124 180 N CA -0.210 52.845 53.050 0.008 0.000 0.838 180 N CB 0.541 39.037 38.487 0.015 0.000 0.994 180 N HN 0.123 nan 8.380 nan 0.000 0.489 181 L N 0.220 121.462 121.223 0.031 0.000 2.376 181 L HA 0.077 4.417 4.340 -0.000 0.000 0.219 181 L C 1.476 178.347 176.870 0.002 0.000 1.133 181 L CA 0.746 55.655 54.840 0.116 0.000 0.816 181 L CB -0.310 41.774 42.059 0.042 0.000 0.933 181 L HN 0.064 nan 8.230 nan 0.000 0.449 182 L N -1.233 119.898 121.223 -0.153 0.000 2.362 182 L HA -0.120 4.220 4.340 -0.000 0.000 0.219 182 L C 2.108 178.933 176.870 -0.075 0.000 1.134 182 L CA 0.963 55.602 54.840 -0.334 0.000 0.807 182 L CB -0.693 41.210 42.059 -0.259 0.000 0.927 182 L HN 0.221 nan 8.230 nan 0.000 0.447 183 I N -1.491 119.012 120.570 -0.111 0.000 2.756 183 I HA -0.125 4.045 4.170 -0.000 0.000 0.262 183 I C 0.598 176.598 176.117 -0.194 0.000 1.225 183 I CA 0.523 61.721 61.300 -0.170 0.000 1.472 183 I CB -0.181 37.659 38.000 -0.267 0.000 1.094 183 I HN -0.140 nan 8.210 nan 0.000 0.454 184 F N 2.552 122.531 119.950 0.049 0.000 2.379 184 F HA 0.417 4.944 4.527 -0.000 0.000 0.332 184 F C -1.763 174.057 175.800 0.033 0.000 1.096 184 F CA -2.904 55.120 58.000 0.041 0.000 1.105 184 F CB -0.454 38.549 39.000 0.006 0.000 1.189 184 F HN -0.123 nan 8.300 nan 0.000 0.515 185 P HA -0.012 nan 4.420 nan 0.000 0.260 185 P C -0.821 176.474 177.300 -0.009 0.000 1.172 185 P CA 0.855 63.884 63.100 -0.119 0.000 0.760 185 P CB 0.017 31.541 31.700 -0.295 0.000 0.773 186 H N 1.406 120.401 119.070 -0.126 0.000 2.948 186 H HA 0.639 5.195 4.556 -0.000 0.000 0.315 186 H C -1.614 173.602 175.328 -0.187 0.000 1.360 186 H CA -0.960 54.987 56.048 -0.169 0.000 1.125 186 H CB 1.693 31.326 29.762 -0.215 0.000 1.844 186 H HN 0.446 nan 8.280 nan 0.000 0.529 187 Q N 0.908 120.595 119.800 -0.189 0.000 2.435 187 Q HA 0.506 4.846 4.340 -0.000 0.000 0.282 187 Q C -2.114 173.803 176.000 -0.139 0.000 1.020 187 Q CA -0.656 55.046 55.803 -0.169 0.000 0.820 187 Q CB 2.593 31.250 28.738 -0.135 0.000 1.436 187 Q HN 0.383 nan 8.270 nan 0.000 0.395 188 F N 1.653 121.648 119.950 0.076 0.000 2.440 188 F HA 0.575 5.102 4.527 -0.000 0.000 0.328 188 F C 0.029 175.843 175.800 0.022 0.000 1.070 188 F CA -0.754 57.282 58.000 0.060 0.000 1.011 188 F CB 1.426 40.468 39.000 0.071 0.000 1.226 188 F HN 0.423 nan 8.300 nan 0.000 0.491 189 I N 2.349 123.049 120.570 0.216 0.000 2.405 189 I HA 0.193 4.363 4.170 -0.000 0.000 0.280 189 I C -0.707 175.512 176.117 0.170 0.000 1.027 189 I CA -0.260 61.116 61.300 0.127 0.000 1.161 189 I CB 0.826 38.853 38.000 0.045 0.000 1.300 189 I HN 0.568 nan 8.210 nan 0.000 0.463 190 N N 6.585 125.376 118.700 0.151 0.000 2.469 190 N HA 0.309 5.049 4.740 -0.000 0.000 0.253 190 N C 1.105 176.687 175.510 0.120 0.000 0.970 190 N CA -0.564 52.566 53.050 0.134 0.000 0.940 190 N CB 1.218 39.750 38.487 0.075 0.000 1.128 190 N HN 0.589 nan 8.380 nan 0.000 0.503 191 L N 3.372 124.690 121.223 0.159 0.000 2.103 191 L HA -0.265 4.075 4.340 -0.000 0.000 0.215 191 L C 2.452 179.370 176.870 0.080 0.000 1.080 191 L CA 1.585 56.502 54.840 0.128 0.000 0.764 191 L CB -0.462 41.690 42.059 0.154 0.000 0.890 191 L HN 0.673 nan 8.230 nan 0.000 0.435 192 R N -1.363 119.178 120.500 0.068 0.000 2.285 192 R HA -0.037 4.303 4.340 -0.000 0.000 0.213 192 R C 1.438 177.754 176.300 0.026 0.000 1.068 192 R CA 1.419 57.540 56.100 0.036 0.000 1.004 192 R CB -0.482 29.830 30.300 0.021 0.000 0.873 192 R HN 0.177 nan 8.270 nan 0.000 0.467 193 T N -0.735 113.841 114.554 0.037 0.000 3.311 193 T HA 0.123 4.473 4.350 -0.000 0.000 0.239 193 T C 0.070 174.790 174.700 0.035 0.000 0.976 193 T CA -0.142 61.977 62.100 0.032 0.000 1.283 193 T CB -0.096 68.793 68.868 0.036 0.000 1.113 193 T HN 0.070 nan 8.240 nan 0.000 0.392 194 N N 2.257 120.984 118.700 0.045 0.000 2.515 194 N HA 0.278 5.018 4.740 -0.000 0.000 0.279 194 N C 0.395 175.928 175.510 0.038 0.000 1.164 194 N CA -0.124 52.953 53.050 0.045 0.000 0.982 194 N CB 0.688 39.219 38.487 0.073 0.000 1.170 194 N HN 0.610 nan 8.380 nan 0.000 0.474 195 N N -1.269 117.442 118.700 0.018 0.000 2.075 195 N HA -0.005 4.735 4.740 -0.000 0.000 0.226 195 N C -0.781 174.702 175.510 -0.045 0.000 1.343 195 N CA -0.278 52.774 53.050 0.002 0.000 0.881 195 N CB 0.587 39.074 38.487 0.001 0.000 1.100 195 N HN 0.492 nan 8.380 nan 0.000 0.495 196 T N -1.561 112.957 114.554 -0.060 0.000 2.865 196 T HA 0.832 5.182 4.350 -0.000 0.000 0.294 196 T C -1.155 173.483 174.700 -0.104 0.000 1.119 196 T CA -0.781 61.221 62.100 -0.165 0.000 1.007 196 T CB 2.186 70.932 68.868 -0.204 0.000 1.225 196 T HN 0.230 nan 8.240 nan 0.000 0.515 197 A N 0.771 123.497 122.820 -0.156 0.000 2.422 197 A HA 0.778 5.098 4.320 -0.000 0.000 0.302 197 A C -0.473 177.073 177.584 -0.064 0.000 1.041 197 A CA -0.800 51.185 52.037 -0.087 0.000 0.708 197 A CB 1.614 20.557 19.000 -0.096 0.000 1.257 197 A HN 0.894 nan 8.150 nan 0.000 0.414 198 T N 2.548 117.103 114.554 0.002 0.000 2.879 198 T HA 0.610 4.960 4.350 -0.000 0.000 0.290 198 T C -0.735 173.955 174.700 -0.015 0.000 0.993 198 T CA -0.057 62.074 62.100 0.052 0.000 0.975 198 T CB 0.693 69.634 68.868 0.121 0.000 0.981 198 T HN 0.483 nan 8.240 nan 0.000 0.439 199 I N 2.651 123.197 120.570 -0.040 0.000 2.498 199 I HA 0.477 4.647 4.170 -0.000 0.000 0.290 199 I C -0.586 175.456 176.117 -0.126 0.000 1.032 199 I CA -1.239 60.005 61.300 -0.094 0.000 1.073 199 I CB 2.219 40.158 38.000 -0.102 0.000 1.251 199 I HN 0.270 nan 8.210 nan 0.000 0.426 200 V N 6.983 126.763 119.914 -0.224 0.000 2.394 200 V HA 0.428 4.547 4.120 -0.000 0.000 0.282 200 V C 0.038 175.948 176.094 -0.308 0.000 1.031 200 V CA -0.386 61.687 62.300 -0.377 0.000 0.881 200 V CB 1.465 32.817 31.823 -0.785 0.000 0.982 200 V HN 0.449 nan 8.190 nan 0.000 0.451 201 I N 7.907 128.351 120.570 -0.210 0.000 2.355 201 I HA 0.390 4.560 4.170 -0.000 0.000 0.288 201 I C -2.205 173.836 176.117 -0.127 0.000 0.999 201 I CA -1.952 59.287 61.300 -0.101 0.000 1.163 201 I CB 2.101 40.131 38.000 0.051 0.000 1.316 201 I HN 0.437 nan 8.210 nan 0.000 0.454 202 P HA -0.006 nan 4.420 nan 0.000 0.276 202 P C -1.019 176.293 177.300 0.021 0.000 1.252 202 P CA -0.309 62.757 63.100 -0.056 0.000 0.802 202 P CB 0.660 32.358 31.700 -0.003 0.000 1.035 203 Y N 2.068 122.311 120.300 -0.094 0.000 2.537 203 Y HA 0.271 4.821 4.550 -0.000 0.000 0.339 203 Y C -0.164 175.726 175.900 -0.018 0.000 1.066 203 Y CA 0.075 58.133 58.100 -0.071 0.000 1.357 203 Y CB -0.446 37.954 38.460 -0.100 0.000 1.175 203 Y HN 0.122 nan 8.280 nan 0.000 0.525 204 I N 7.862 128.121 120.570 -0.518 0.000 2.390 204 I HA 0.343 4.513 4.170 -0.000 0.000 0.283 204 I C -0.473 175.340 176.117 -0.507 0.000 1.016 204 I CA -0.246 60.829 61.300 -0.375 0.000 1.151 204 I CB 0.964 38.879 38.000 -0.142 0.000 1.293 204 I HN 0.720 nan 8.210 nan 0.000 0.458 205 N N 2.114 120.553 118.700 -0.435 0.000 2.825 205 N HA 0.260 5.000 4.740 -0.000 0.000 0.253 205 N C 0.279 175.749 175.510 -0.067 0.000 1.426 205 N CA -0.393 52.515 53.050 -0.236 0.000 0.851 205 N CB 1.833 40.120 38.487 -0.333 0.000 1.470 205 N HN 0.442 nan 8.380 nan 0.000 0.517 206 S N -0.743 114.960 115.700 0.006 0.000 2.556 206 S HA 0.190 4.660 4.470 -0.000 0.000 0.216 206 S C 0.395 175.024 174.600 0.049 0.000 0.970 206 S CA -0.194 58.018 58.200 0.019 0.000 0.912 206 S CB -0.498 62.711 63.200 0.014 0.000 0.790 206 S HN 0.418 nan 8.310 nan 0.000 0.504 207 V N -2.713 117.252 119.914 0.086 0.000 2.914 207 V HA 0.630 4.750 4.120 -0.000 0.000 0.314 207 V C -2.463 173.738 176.094 0.179 0.000 1.084 207 V CA -2.284 60.083 62.300 0.111 0.000 0.963 207 V CB 1.598 33.485 31.823 0.107 0.000 1.025 207 V HN -0.130 nan 8.190 nan 0.000 0.432 208 P HA 0.216 nan 4.420 nan 0.000 0.221 208 P C 0.215 177.588 177.300 0.122 0.000 1.150 208 P CA 1.053 64.241 63.100 0.146 0.000 0.800 208 P CB 0.449 32.195 31.700 0.076 0.000 0.787 209 I N -1.986 118.653 120.570 0.114 0.000 2.882 209 I HA 0.316 4.486 4.170 -0.000 0.000 0.298 209 I C -1.678 174.516 176.117 0.128 0.000 1.462 209 I CA -0.698 60.625 61.300 0.037 0.000 1.000 209 I CB 2.687 40.663 38.000 -0.040 0.000 1.340 209 I HN -0.277 nan 8.210 nan 0.000 0.462 210 D N 1.861 122.348 120.400 0.145 0.000 2.798 210 D HA 0.378 5.018 4.640 -0.000 0.000 0.308 210 D C -1.150 175.237 176.300 0.145 0.000 1.187 210 D CA -0.018 54.088 54.000 0.176 0.000 1.033 210 D CB 2.297 43.269 40.800 0.287 0.000 1.445 210 D HN 0.363 nan 8.370 nan 0.000 0.550 211 S N -0.039 115.755 115.700 0.156 0.000 2.545 211 S HA 0.251 4.721 4.470 -0.000 0.000 0.275 211 S C 1.091 175.769 174.600 0.130 0.000 1.299 211 S CA -0.277 58.000 58.200 0.128 0.000 1.048 211 S CB 0.552 63.828 63.200 0.127 0.000 0.938 211 S HN 0.442 nan 8.310 nan 0.000 0.496 212 M N 3.156 122.802 119.600 0.078 0.000 2.541 212 M HA 0.028 4.508 4.480 -0.000 0.000 0.252 212 M C 1.822 178.151 176.300 0.048 0.000 1.125 212 M CA 0.833 56.168 55.300 0.059 0.000 1.091 212 M CB -0.091 32.521 32.600 0.020 0.000 1.420 212 M HN 0.947 nan 8.290 nan 0.000 0.486 213 T N -2.100 112.491 114.554 0.062 0.000 3.042 213 T HA 0.046 4.396 4.350 -0.000 0.000 0.245 213 T C 1.709 176.581 174.700 0.287 0.000 1.029 213 T CA -0.063 62.123 62.100 0.144 0.000 1.120 213 T CB -0.217 68.710 68.868 0.099 0.000 0.917 213 T HN 0.436 nan 8.240 nan 0.000 0.467 214 R N 1.057 121.715 120.500 0.263 0.000 2.310 214 R HA 0.173 4.513 4.340 -0.000 0.000 0.202 214 R C 0.484 176.956 176.300 0.286 0.000 0.933 214 R CA 0.135 56.423 56.100 0.315 0.000 1.054 214 R CB -0.287 30.163 30.300 0.251 0.000 0.985 214 R HN 0.643 nan 8.270 nan 0.000 0.489 215 H N 0.137 119.273 119.070 0.110 0.000 3.017 215 H HA 0.314 4.870 4.556 -0.000 0.000 0.340 215 H C -1.482 173.861 175.328 0.026 0.000 1.014 215 H CA -0.834 55.243 56.048 0.049 0.000 1.341 215 H CB 1.565 31.364 29.762 0.062 0.000 1.739 215 H HN 0.132 nan 8.280 nan 0.000 0.506 216 N N 3.014 121.650 118.700 -0.106 0.000 2.473 216 N HA 0.112 4.852 4.740 -0.000 0.000 0.291 216 N C 0.484 175.767 175.510 -0.379 0.000 1.083 216 N CA -0.536 52.397 53.050 -0.196 0.000 0.951 216 N CB 1.032 39.426 38.487 -0.154 0.000 1.164 216 N HN 0.653 nan 8.380 nan 0.000 0.480 217 N N 0.319 118.841 118.700 -0.297 0.000 2.220 217 N HA 0.067 4.807 4.740 -0.000 0.000 0.195 217 N C -0.586 174.849 175.510 -0.126 0.000 1.123 217 N CA 0.079 52.946 53.050 -0.305 0.000 0.874 217 N CB 0.810 39.095 38.487 -0.337 0.000 0.995 217 N HN 0.256 nan 8.380 nan 0.000 0.498 218 V N -1.323 118.542 119.914 -0.083 0.000 3.087 218 V HA 0.637 4.757 4.120 -0.000 0.000 0.306 218 V C -0.678 175.376 176.094 -0.067 0.000 1.187 218 V CA -1.097 61.160 62.300 -0.072 0.000 0.999 218 V CB 1.669 33.458 31.823 -0.057 0.000 1.049 218 V HN 0.158 nan 8.190 nan 0.000 0.431 219 S N 3.232 118.886 115.700 -0.076 0.000 2.472 219 S HA 0.826 5.296 4.470 -0.000 0.000 0.303 219 S C -0.812 173.745 174.600 -0.072 0.000 1.099 219 S CA -0.681 57.504 58.200 -0.025 0.000 1.077 219 S CB 1.675 64.927 63.200 0.086 0.000 1.031 219 S HN 1.589 nan 8.310 nan 0.000 0.487 220 L N 2.919 124.146 121.223 0.007 0.000 2.307 220 L HA 0.744 5.084 4.340 -0.000 0.000 0.282 220 L C -0.659 176.284 176.870 0.122 0.000 1.051 220 L CA -0.469 54.381 54.840 0.016 0.000 0.804 220 L CB 1.181 43.242 42.059 0.002 0.000 1.197 220 L HN 0.970 nan 8.230 nan 0.000 0.431 221 M N 4.945 124.583 119.600 0.063 0.000 2.263 221 M HA 0.568 5.048 4.480 -0.000 0.000 0.295 221 M C -1.672 174.700 176.300 0.120 0.000 1.028 221 M CA -0.533 54.824 55.300 0.095 0.000 0.921 221 M CB 1.947 34.522 32.600 -0.042 0.000 1.601 221 M HN 0.395 nan 8.290 nan 0.000 0.440 222 V N 6.238 126.296 119.914 0.240 0.000 2.357 222 V HA 0.545 4.665 4.120 -0.000 0.000 0.284 222 V C -0.568 175.644 176.094 0.197 0.000 1.018 222 V CA -0.454 61.965 62.300 0.198 0.000 0.841 222 V CB 1.532 33.515 31.823 0.266 0.000 0.991 222 V HN 0.728 nan 8.190 nan 0.000 0.437 223 I N 7.138 127.733 120.570 0.043 0.000 2.439 223 I HA 0.398 4.568 4.170 -0.000 0.000 0.285 223 I C -2.531 173.541 176.117 -0.076 0.000 1.021 223 I CA -2.176 59.104 61.300 -0.035 0.000 1.091 223 I CB 2.820 40.794 38.000 -0.044 0.000 1.242 223 I HN 0.414 nan 8.210 nan 0.000 0.439 224 P HA 0.188 nan 4.420 nan 0.000 0.267 224 P C 0.225 177.551 177.300 0.043 0.000 1.205 224 P CA 0.198 63.236 63.100 -0.103 0.000 0.765 224 P CB 1.227 32.917 31.700 -0.016 0.000 0.828 225 I N 1.188 121.824 120.570 0.110 0.000 3.570 225 I HA 0.145 4.315 4.170 -0.000 0.000 0.270 225 I C 0.877 177.074 176.117 0.132 0.000 1.162 225 I CA 0.165 61.533 61.300 0.113 0.000 1.413 225 I CB -0.264 37.824 38.000 0.146 0.000 1.437 225 I HN 0.235 nan 8.210 nan 0.000 0.457 226 A N 4.439 127.361 122.820 0.170 0.000 2.252 226 A HA 0.466 4.786 4.320 -0.000 0.000 0.309 226 A C -2.288 175.453 177.584 0.262 0.000 1.285 226 A CA -1.404 50.727 52.037 0.157 0.000 0.900 226 A CB -0.474 18.601 19.000 0.123 0.000 1.157 226 A HN 0.016 nan 8.150 nan 0.000 0.536 227 P HA -0.025 nan 4.420 nan 0.000 0.267 227 P C -0.160 177.230 177.300 0.151 0.000 1.195 227 P CA -0.068 63.166 63.100 0.222 0.000 0.773 227 P CB 0.529 32.293 31.700 0.106 0.000 0.837 228 L N 2.860 124.078 121.223 -0.007 0.000 2.410 228 L HA 0.239 4.579 4.340 -0.000 0.000 0.273 228 L C -0.119 176.623 176.870 -0.215 0.000 1.152 228 L CA 1.169 55.746 54.840 -0.438 0.000 0.855 228 L CB 0.057 41.408 42.059 -1.180 0.000 1.129 228 L HN 0.299 nan 8.230 nan 0.000 0.463 229 T N 5.781 120.244 114.554 -0.152 0.000 2.892 229 T HA 0.442 4.791 4.350 -0.000 0.000 0.311 229 T C -0.464 174.148 174.700 -0.147 0.000 1.033 229 T CA -0.294 61.742 62.100 -0.107 0.000 0.991 229 T CB 0.920 69.756 68.868 -0.052 0.000 0.981 229 T HN 0.654 nan 8.240 nan 0.000 0.457 230 V N 2.897 122.695 119.914 -0.193 0.000 2.904 230 V HA 0.768 4.888 4.120 -0.000 0.000 0.305 230 V C -2.285 173.603 176.094 -0.344 0.000 1.067 230 V CA -2.301 59.760 62.300 -0.398 0.000 1.044 230 V CB 0.486 32.150 31.823 -0.264 0.000 1.050 230 V HN 0.508 nan 8.190 nan 0.000 0.475 231 P HA 0.105 nan 4.420 nan 0.000 0.270 231 P C 0.103 177.283 177.300 -0.201 0.000 1.227 231 P CA 0.045 62.986 63.100 -0.265 0.000 0.788 231 P CB -0.064 31.453 31.700 -0.305 0.000 0.926 232 T N 1.207 115.671 114.554 -0.150 0.000 2.871 232 T HA 0.280 4.630 4.350 -0.000 0.000 0.296 232 T C 1.342 175.975 174.700 -0.112 0.000 0.998 232 T CA 1.720 63.752 62.100 -0.112 0.000 1.162 232 T CB -0.913 67.903 68.868 -0.087 0.000 0.947 232 T HN 0.808 nan 8.240 nan 0.000 0.536 233 G N 2.749 111.498 108.800 -0.085 0.000 2.258 233 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.274 233 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.274 233 G C 0.247 175.103 174.900 -0.074 0.000 1.021 233 G CA 0.082 45.140 45.100 -0.070 0.000 0.798 233 G HN 1.128 nan 8.290 nan 0.000 0.507 234 A N -0.575 122.190 122.820 -0.092 0.000 2.286 234 A HA 0.797 5.117 4.320 -0.000 0.000 0.286 234 A C 0.878 178.439 177.584 -0.040 0.000 1.097 234 A CA 0.561 52.555 52.037 -0.071 0.000 0.821 234 A CB 0.518 19.448 19.000 -0.117 0.000 1.076 234 A HN 0.753 nan 8.150 nan 0.000 0.490 235 T N 3.260 117.810 114.554 -0.008 0.000 2.928 235 T HA 0.280 4.630 4.350 -0.000 0.000 0.305 235 T C -1.797 172.901 174.700 -0.002 0.000 1.035 235 T CA 0.000 62.100 62.100 -0.001 0.000 1.145 235 T CB 0.385 69.263 68.868 0.016 0.000 0.963 235 T HN 0.540 nan 8.240 nan 0.000 0.545 236 P HA 0.132 nan 4.420 nan 0.000 0.246 236 P C -0.552 176.729 177.300 -0.033 0.000 1.686 236 P CA -0.172 62.907 63.100 -0.035 0.000 0.867 236 P CB -0.275 31.405 31.700 -0.034 0.000 1.733 237 S N -0.283 115.410 115.700 -0.011 0.000 2.588 237 S HA 0.656 5.126 4.470 -0.000 0.000 0.269 237 S C -1.694 172.910 174.600 0.006 0.000 1.157 237 S CA -0.777 57.417 58.200 -0.011 0.000 0.824 237 S CB 1.437 64.662 63.200 0.043 0.000 1.126 237 S HN -0.039 nan 8.310 nan 0.000 0.464 238 L N 1.709 122.953 121.223 0.036 0.000 2.401 238 L HA 0.802 5.142 4.340 -0.000 0.000 0.266 238 L C -2.572 174.386 176.870 0.145 0.000 0.991 238 L CA -1.789 53.093 54.840 0.069 0.000 0.818 238 L CB 2.196 44.280 42.059 0.042 0.000 1.321 238 L HN 0.628 nan 8.230 nan 0.000 0.413 239 P HA 0.409 nan 4.420 nan 0.000 0.281 239 P C -0.937 176.385 177.300 0.037 0.000 1.249 239 P CA -0.223 62.912 63.100 0.059 0.000 0.810 239 P CB 1.140 32.852 31.700 0.020 0.000 1.008 240 I N 1.333 121.873 120.570 -0.050 0.000 2.406 240 I HA 0.302 4.472 4.170 -0.000 0.000 0.290 240 I C 0.162 176.176 176.117 -0.172 0.000 0.999 240 I CA -0.246 60.973 61.300 -0.135 0.000 1.124 240 I CB 1.868 39.687 38.000 -0.302 0.000 1.289 240 I HN 0.155 nan 8.210 nan 0.000 0.441 241 T N 5.429 119.883 114.554 -0.168 0.000 2.823 241 T HA 0.491 4.841 4.350 -0.000 0.000 0.279 241 T C -0.406 174.141 174.700 -0.255 0.000 0.998 241 T CA -0.482 61.511 62.100 -0.178 0.000 0.994 241 T CB 2.052 70.845 68.868 -0.124 0.000 0.960 241 T HN 0.143 nan 8.240 nan 0.000 0.448 242 V N 3.522 123.243 119.914 -0.321 0.000 2.384 242 V HA 0.458 4.578 4.120 -0.000 0.000 0.287 242 V C 0.127 176.051 176.094 -0.284 0.000 1.020 242 V CA -0.566 61.481 62.300 -0.420 0.000 0.850 242 V CB 1.676 33.011 31.823 -0.815 0.000 0.987 242 V HN 0.983 nan 8.190 nan 0.000 0.436 243 T N 6.877 121.325 114.554 -0.177 0.000 2.779 243 T HA 0.699 5.049 4.350 -0.000 0.000 0.280 243 T C -0.381 174.349 174.700 0.050 0.000 0.987 243 T CA -0.162 61.905 62.100 -0.055 0.000 0.966 243 T CB 0.897 69.710 68.868 -0.092 0.000 0.933 243 T HN 0.388 nan 8.240 nan 0.000 0.442 244 I N 2.179 122.818 120.570 0.115 0.000 2.545 244 I HA 0.687 4.857 4.170 -0.000 0.000 0.292 244 I C -0.343 175.878 176.117 0.173 0.000 1.040 244 I CA -1.249 60.123 61.300 0.120 0.000 1.068 244 I CB 1.991 39.935 38.000 -0.094 0.000 1.251 244 I HN 0.644 nan 8.210 nan 0.000 0.424 245 A N 7.345 130.188 122.820 0.038 0.000 2.311 245 A HA 0.797 5.117 4.320 -0.000 0.000 0.306 245 A C -2.723 174.798 177.584 -0.105 0.000 1.189 245 A CA -1.696 50.206 52.037 -0.226 0.000 0.791 245 A CB 0.779 19.208 19.000 -0.952 0.000 1.172 245 A HN 0.327 nan 8.150 nan 0.000 0.481 246 P HA 0.275 nan 4.420 nan 0.000 0.267 246 P C -0.353 176.819 177.300 -0.213 0.000 1.200 246 P CA 0.216 63.219 63.100 -0.162 0.000 0.772 246 P CB 0.489 32.063 31.700 -0.210 0.000 0.855 247 M N 1.241 120.656 119.600 -0.309 0.000 2.421 247 M HA 0.438 4.918 4.480 -0.000 0.000 0.287 247 M C -0.953 175.147 176.300 -0.333 0.000 1.183 247 M CA -0.654 54.493 55.300 -0.255 0.000 0.916 247 M CB 1.558 34.030 32.600 -0.213 0.000 1.701 247 M HN 0.361 nan 8.290 nan 0.000 0.470 248 C N 1.375 120.472 119.300 -0.337 0.000 4.235 248 C HA -0.126 4.334 4.460 -0.000 0.000 0.301 248 C C 0.626 175.255 174.990 -0.602 0.000 1.409 248 C CA 1.113 59.725 59.018 -0.677 0.000 2.024 248 C CB -3.334 23.880 27.740 -0.877 0.000 1.286 248 C HN 0.971 nan 8.230 nan 0.000 0.746 249 T N 1.149 115.508 114.554 -0.325 0.000 2.919 249 T HA 0.392 4.742 4.350 -0.000 0.000 0.302 249 T C 0.042 174.528 174.700 -0.358 0.000 1.031 249 T CA 0.447 62.329 62.100 -0.364 0.000 1.127 249 T CB 1.226 69.976 68.868 -0.198 0.000 0.952 249 T HN 0.583 nan 8.240 nan 0.000 0.540 250 E N 0.886 120.742 120.200 -0.573 0.000 2.292 250 E HA 0.520 4.870 4.350 -0.000 0.000 0.272 250 E C -1.367 174.805 176.600 -0.713 0.000 0.881 250 E CA -0.593 55.556 56.400 -0.419 0.000 0.754 250 E CB 1.394 30.999 29.700 -0.158 0.000 1.201 250 E HN 0.419 nan 8.360 nan 0.000 0.425 251 F N 0.939 120.755 119.950 -0.224 0.000 2.546 251 F HA 0.634 5.161 4.527 -0.000 0.000 0.320 251 F C 0.239 175.863 175.800 -0.292 0.000 1.076 251 F CA -0.661 57.101 58.000 -0.397 0.000 0.928 251 F CB 2.278 40.750 39.000 -0.880 0.000 1.189 251 F HN 0.253 nan 8.300 nan 0.000 0.465 252 S N 0.650 116.385 115.700 0.058 0.000 2.550 252 S HA 0.625 5.095 4.470 -0.000 0.000 0.270 252 S C -0.404 174.336 174.600 0.233 0.000 1.145 252 S CA -0.064 58.217 58.200 0.136 0.000 0.852 252 S CB 1.580 64.814 63.200 0.057 0.000 1.119 252 S HN 1.778 nan 8.310 nan 0.000 0.465 253 G N 2.910 111.836 108.800 0.210 0.000 2.473 253 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.289 253 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.289 253 G C -0.277 174.711 174.900 0.147 0.000 1.084 253 G CA 0.105 45.295 45.100 0.151 0.000 1.215 253 G HN 0.996 nan 8.290 nan 0.000 0.527 254 I N 0.867 121.499 120.570 0.104 0.000 2.581 254 I HA 0.689 4.859 4.170 -0.000 0.000 0.288 254 I C 0.962 177.046 176.117 -0.055 0.000 1.047 254 I CA -0.384 60.832 61.300 -0.140 0.000 1.374 254 I CB 0.766 38.634 38.000 -0.220 0.000 1.423 254 I HN 0.821 nan 8.210 nan 0.000 0.549 255 R N 2.862 123.331 120.500 -0.051 0.000 4.284 255 R HA 0.144 4.484 4.340 -0.000 0.000 0.152 255 R C 0.154 176.517 176.300 0.105 0.000 0.790 255 R CA 0.107 56.220 56.100 0.022 0.000 0.524 255 R CB -0.229 30.083 30.300 0.020 0.000 1.686 255 R HN 0.417 nan 8.270 nan 0.000 0.342 256 S N 0.324 116.065 115.700 0.069 0.000 2.446 256 S HA 0.080 4.550 4.470 -0.000 0.000 0.225 256 S C -0.009 174.583 174.600 -0.012 0.000 1.016 256 S CA 1.011 59.251 58.200 0.066 0.000 0.943 256 S CB -0.259 62.952 63.200 0.019 0.000 0.786 256 S HN 0.549 nan 8.310 nan 0.000 0.508 257 K N 1.654 121.985 120.400 -0.114 0.000 2.623 257 K HA -0.102 4.218 4.320 -0.000 0.000 1.023 257 K C -1.139 175.341 176.600 -0.201 0.000 1.051 257 K CA 0.205 56.231 56.287 -0.435 0.000 1.015 257 K CB -1.491 30.512 32.500 -0.828 0.000 3.339 257 K HN 0.133 nan 8.250 nan 0.000 0.132 258 S N 4.171 119.836 115.700 -0.060 0.000 2.563 258 S HA 0.254 4.724 4.470 -0.000 0.000 0.284 258 S C 0.593 175.197 174.600 0.006 0.000 1.331 258 S CA -0.091 58.135 58.200 0.044 0.000 1.047 258 S CB 0.373 63.684 63.200 0.185 0.000 0.859 258 S HN 0.411 nan 8.310 nan 0.000 0.514 259 I N 2.935 123.491 120.570 -0.023 0.000 2.382 259 I HA 0.360 4.530 4.170 -0.000 0.000 0.286 259 I C -0.363 175.711 176.117 -0.072 0.000 1.002 259 I CA -0.622 60.627 61.300 -0.086 0.000 1.135 259 I CB 1.292 39.236 38.000 -0.093 0.000 1.288 259 I HN 0.417 nan 8.210 nan 0.000 0.448 260 V N 4.360 124.221 119.914 -0.089 0.000 2.815 260 V HA 0.692 4.812 4.120 -0.000 0.000 0.314 260 V C -2.499 173.471 176.094 -0.207 0.000 1.064 260 V CA -2.435 59.793 62.300 -0.120 0.000 0.952 260 V CB 0.988 32.861 31.823 0.084 0.000 1.020 260 V HN 0.515 nan 8.190 nan 0.000 0.439 261 P HA 0.073 nan 4.420 nan 0.000 0.264 261 P C 0.027 177.224 177.300 -0.171 0.000 1.173 261 P CA 0.745 63.657 63.100 -0.312 0.000 0.761 261 P CB 0.113 31.521 31.700 -0.486 0.000 0.794 262 Q N 0.000 119.721 119.800 -0.131 0.000 2.315 262 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 262 Q CA 0.000 55.747 55.803 -0.094 0.000 1.022 262 Q CB 0.000 28.685 28.738 -0.089 0.000 1.108 262 Q HN 0.000 nan 8.270 nan 0.000 0.481