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 1vrh_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 0.460 0.000 0.946 8 G CA 0.000 45.229 45.100 0.214 0.000 0.502 9 Y N 1.850 122.150 120.300 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 56.934 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 0.751 116.532 115.700 0.134 0.000 2.607 10 S HA 0.305 4.775 4.470 -0.000 0.000 0.303 10 S C 0.641 175.278 174.600 0.061 0.000 1.086 10 S CA -0.738 57.510 58.200 0.081 0.000 0.995 10 S CB 1.164 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 1.438 121.870 120.400 0.052 0.000 2.265 11 D HA -0.021 4.619 4.640 -0.000 0.000 0.208 11 D C 1.902 178.222 176.300 0.034 0.000 0.977 11 D CA 0.907 54.933 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 0.443 56.556 56.100 0.021 0.000 0.955 12 R CB -0.426 29.887 30.300 0.021 0.000 0.851 12 R HN 0.084 nan 8.270 nan 0.000 0.432 13 V N 2.137 122.049 119.914 -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 -0.039 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 2.948 122.722 119.800 -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 -1.748 174.235 176.000 -0.029 0.000 1.035 15 Q CA -0.387 55.378 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 3.279 123.835 120.570 -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 0.149 0.000 1.002 16 I CA -0.605 60.748 61.300 0.089 0.000 1.135 16 I CB 2.155 40.254 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 -0.744 173.987 174.700 0.051 0.000 0.987 17 T CA -0.381 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 3.467 124.702 121.223 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 0.845 55.614 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 4.814 113.572 108.800 -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 0.726 45.796 45.100 -0.051 0.000 0.960 19 G HN 1.326 nan 8.290 nan 0.000 0.540 20 N N 0.184 118.868 118.700 -0.026 0.000 2.234 20 N HA 0.441 5.181 4.740 -0.000 0.000 0.227 20 N C 0.118 175.629 175.510 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 -1.247 114.465 115.700 0.019 0.000 2.538 21 S HA 0.614 5.084 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 57.671 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 2.984 117.581 114.554 0.072 0.000 2.876 22 T HA 0.592 4.942 4.350 -0.000 0.000 0.289 22 T C -0.795 173.843 174.700 -0.103 0.000 1.014 22 T CA -0.504 61.614 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 3.004 123.450 120.570 -0.206 0.000 2.433 23 I HA 0.473 4.643 4.170 -0.000 0.000 0.292 23 I C 0.169 176.137 176.117 -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 0.921 115.366 114.554 -0.180 0.000 2.841 24 T HA 0.514 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 61.328 62.100 -0.117 0.000 0.977 24 T CB 1.892 70.714 68.868 -0.077 0.000 0.979 24 T HN 0.523 nan 8.240 nan 0.000 0.446 25 T N 1.765 116.289 114.554 -0.049 0.000 2.861 25 T HA 0.394 4.744 4.350 -0.000 0.000 0.287 25 T C 0.181 174.878 174.700 -0.004 0.000 1.003 25 T CA -0.509 61.598 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 -0.046 120.162 120.200 0.013 0.000 4.230 27 E HA 0.275 4.625 4.350 -0.000 0.000 0.218 27 E C -1.297 175.318 176.600 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 0.530 123.368 122.820 0.029 0.000 2.272 28 A HA 0.781 5.101 4.320 -0.000 0.000 0.275 28 A C 0.245 177.850 177.584 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 1.646 124.488 122.820 0.036 0.000 3.216 29 A HA 0.547 4.867 4.320 -0.000 0.000 0.321 29 A C 0.297 177.900 177.584 0.032 0.000 1.042 29 A CA -0.172 51.888 52.037 0.037 0.000 0.838 29 A CB -0.589 18.439 19.000 0.047 0.000 1.136 29 A HN 1.231 nan 8.150 nan 0.000 0.483 30 N N -0.021 118.700 118.700 0.034 0.000 2.615 30 N HA -0.172 4.568 4.740 -0.000 0.000 0.167 30 N C -0.168 175.363 175.510 0.034 0.000 0.858 30 N CA 1.472 54.544 53.050 0.035 0.000 0.890 30 N CB -0.790 37.714 38.487 0.028 0.000 0.837 30 N HN 1.861 nan 8.380 nan 0.000 0.671 31 A N -0.805 122.033 122.820 0.030 0.000 2.604 31 A HA 0.621 4.941 4.320 -0.000 0.000 0.295 31 A C -0.981 176.599 177.584 -0.007 0.000 1.067 31 A CA -0.204 51.846 52.037 0.021 0.000 0.683 31 A CB 1.553 20.586 19.000 0.055 0.000 1.281 31 A HN 0.478 nan 8.150 nan 0.000 0.407 32 V N 1.036 120.919 119.914 -0.052 0.000 2.547 32 V HA 0.569 4.689 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 1.794 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 3.327 123.182 119.914 -0.099 0.000 2.349 33 V HA 0.223 4.343 4.120 -0.000 0.000 0.284 33 V C 0.084 176.088 176.094 -0.150 0.000 1.014 33 V CA -0.755 61.459 62.300 -0.144 0.000 0.826 33 V CB 1.177 32.983 31.823 -0.028 0.000 1.009 33 V HN 1.025 nan 8.190 nan 0.000 0.431 34 C N 5.901 125.075 119.300 -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 59.133 59.018 -0.324 0.000 1.458 34 C CB -1.975 25.636 27.740 -0.215 0.000 2.506 34 C HN 0.947 nan 8.230 nan 0.000 0.604 35 Y N 0.168 120.471 120.300 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 1.606 59.715 58.100 0.014 0.000 1.887 35 Y CB -2.012 36.456 38.460 0.014 0.000 1.602 35 Y HN 1.389 nan 8.280 nan 0.000 0.654 36 A N -1.269 121.587 122.820 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 17.609 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 -0.504 176.175 176.600 0.132 0.000 0.884 37 E CA -0.721 55.771 56.400 0.152 0.000 0.764 37 E CB 1.328 31.107 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 0.815 63.853 63.100 -0.103 0.000 0.765 39 P CB 0.779 32.333 31.700 -0.243 0.000 0.823 40 E N 1.507 121.692 120.200 -0.025 0.000 2.408 40 E HA 0.338 4.687 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 55.456 56.400 -0.020 0.000 0.775 40 E CB 0.707 30.449 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 0.616 121.025 120.400 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 -0.519 40.284 40.800 0.005 0.000 0.955 44 D HN 0.115 nan 8.370 nan 0.000 0.465 45 V N 0.987 120.911 119.914 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 1.852 64.163 62.300 0.017 0.000 1.082 45 V CB -0.089 31.745 31.823 0.018 0.000 0.680 45 V HN -0.052 nan 8.190 nan 0.000 0.469 46 D N 0.190 120.605 120.400 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 40.972 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 1.266 178.862 177.584 0.021 0.000 1.082 47 A CA 0.154 52.202 52.037 0.019 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 0.455 175.068 174.600 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 2.044 122.459 120.400 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 54.691 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 0.862 120.789 119.914 0.020 0.000 3.623 50 V HA 0.140 4.260 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 -0.208 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 2.856 121.569 118.700 0.023 0.000 2.513 51 N HA 0.162 4.902 4.740 -0.000 0.000 0.268 51 N C -0.018 175.505 175.510 0.021 0.000 1.180 51 N CA 0.096 53.163 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 0.824 121.234 120.400 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 56.064 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 0.417 114.967 114.554 -0.006 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 -0.931 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 -0.905 173.718 174.600 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 5.036 125.456 120.400 0.033 0.000 2.592 55 K HA 0.287 4.607 4.320 -0.000 0.000 0.212 55 K C -2.277 174.377 176.600 0.089 0.000 1.013 55 K CA -1.703 54.617 56.287 0.056 0.000 1.034 55 K CB 1.395 33.886 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 0.115 177.487 177.300 0.120 0.000 1.151 56 P CA 0.864 64.052 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 -1.165 119.307 120.400 0.121 0.000 3.685 57 D HA -0.238 4.402 4.640 -0.000 0.000 0.152 57 D C 1.111 177.460 176.300 0.082 0.000 0.966 57 D CA 2.782 56.841 54.000 0.097 0.000 1.085 57 D CB -1.529 39.311 40.800 0.066 0.000 0.521 57 D HN 0.207 nan 8.370 nan 0.000 0.543 58 T N -2.290 112.297 114.554 0.055 0.000 2.977 58 T HA 0.004 4.354 4.350 -0.000 0.000 0.271 58 T C 1.833 176.561 174.700 0.048 0.000 1.105 58 T CA 1.857 63.977 62.100 0.032 0.000 1.116 58 T CB -0.295 68.583 68.868 0.017 0.000 0.878 58 T HN 0.205 nan 8.240 nan 0.000 0.509 59 S N 0.666 116.417 115.700 0.086 0.000 2.470 59 S HA 0.107 4.577 4.470 -0.000 0.000 0.225 59 S C 2.115 176.829 174.600 0.192 0.000 1.006 59 S CA 0.697 58.967 58.200 0.116 0.000 0.934 59 S CB 0.106 63.373 63.200 0.112 0.000 0.778 59 S HN 0.679 nan 8.310 nan 0.000 0.517 60 V N -2.908 117.144 119.914 0.231 0.000 3.570 60 V HA 0.311 4.431 4.120 -0.000 0.000 0.257 60 V C 0.680 176.916 176.094 0.236 0.000 1.272 60 V CA -0.014 62.513 62.300 0.378 0.000 1.079 60 V CB -0.330 31.812 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 0.930 175.813 174.990 -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 -0.948 119.383 120.500 -0.280 0.000 2.987 62 R HA 0.729 5.069 4.340 -0.000 0.000 0.248 62 R C -1.335 174.611 176.300 -0.589 0.000 1.264 62 R CA -0.756 55.106 56.100 -0.397 0.000 1.026 62 R CB 0.752 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 1.257 120.971 119.950 -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 -0.414 0.000 1.122 63 F CA -0.486 57.322 58.000 -0.321 0.000 1.120 63 F CB 0.885 39.779 39.000 -0.177 0.000 1.142 63 F HN 0.290 nan 8.300 nan 0.000 0.483 64 Y N 1.441 121.820 120.300 0.131 0.000 2.341 64 Y HA 0.329 4.879 4.550 -0.000 0.000 0.340 64 Y C 0.597 176.512 175.900 0.025 0.000 0.997 64 Y CA -0.914 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 5.870 120.506 114.554 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 -0.143 68.725 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 0.157 54.973 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 0.086 120.508 120.400 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 63.942 63.200 -0.018 0.000 0.902 68 S HN 0.257 nan 8.310 nan 0.000 0.516 69 K N 1.331 121.669 120.400 -0.104 0.000 2.168 69 K HA 0.587 4.907 4.320 -0.000 0.000 0.239 69 K C -0.457 176.110 176.600 -0.056 0.000 0.999 69 K CA -0.410 55.779 56.287 -0.163 0.000 0.900 69 K CB 1.184 33.303 32.500 -0.635 0.000 1.111 69 K HN 0.435 nan 8.250 nan 0.000 0.452 70 T N 1.280 115.900 114.554 0.111 0.000 2.833 70 T HA 0.174 4.524 4.350 -0.000 0.000 0.297 70 T C -1.427 173.538 174.700 0.443 0.000 1.015 70 T CA -0.577 61.653 62.100 0.216 0.000 0.963 70 T CB 0.168 69.143 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 0.207 176.845 176.519 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 29.829 29.460 0.274 0.000 1.223 71 W HN 0.671 nan 8.180 nan 0.000 0.511 72 T N 1.387 116.194 114.554 0.422 0.000 2.887 72 T HA 0.211 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 0.278 nan 8.240 nan 0.000 0.518 73 T N -0.059 114.504 114.554 0.014 0.000 2.977 73 T HA 0.096 4.446 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 1.885 63.996 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 0.123 108.964 108.800 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 0.546 116.299 115.700 0.089 0.000 2.560 75 S HA 0.179 4.649 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 -0.126 58.040 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 1.222 121.396 120.400 -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 0.518 56.609 56.287 -0.326 0.000 0.980 76 K CB 0.331 32.671 32.500 -0.268 0.000 0.888 76 K HN 0.844 nan 8.250 nan 0.000 0.502 77 G N 0.309 108.596 108.800 -0.856 0.000 2.353 77 G HA2 0.127 4.087 3.960 -0.000 0.000 0.308 77 G HA3 0.127 4.087 3.960 -0.000 0.000 0.308 77 G C -1.854 172.552 174.900 -0.823 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 -1.167 120.014 121.300 -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 -0.409 0.000 1.155 78 W CA -1.021 56.082 57.345 -0.404 0.000 1.165 78 W CB 2.187 31.263 29.460 -0.640 0.000 1.435 78 W HN 0.902 nan 8.180 nan 0.000 0.546 79 C N 2.548 121.660 119.300 -0.313 0.000 2.551 79 C HA 0.701 5.161 4.460 -0.000 0.000 0.332 79 C C -0.763 174.084 174.990 -0.238 0.000 1.139 79 C CA -0.312 58.624 59.018 -0.137 0.000 1.328 79 C CB 0.352 28.065 27.740 -0.045 0.000 1.903 79 C HN 0.745 nan 8.230 nan 0.000 0.459 80 W N 3.895 125.201 121.300 0.010 0.000 2.706 80 W HA 0.521 5.181 4.660 -0.000 0.000 0.346 80 W C -0.310 176.175 176.519 -0.057 0.000 1.071 80 W CA -0.657 56.674 57.345 -0.024 0.000 1.206 80 W CB 2.137 31.567 29.460 -0.051 0.000 1.413 80 W HN 0.543 nan 8.180 nan 0.000 0.542 81 K N 1.393 121.886 120.400 0.155 0.000 2.203 81 K HA 0.638 4.958 4.320 -0.000 0.000 0.251 81 K C -0.813 175.776 176.600 -0.017 0.000 0.944 81 K CA -0.430 55.872 56.287 0.026 0.000 0.829 81 K CB 1.825 34.302 32.500 -0.039 0.000 1.125 81 K HN 0.283 nan 8.250 nan 0.000 0.430 82 L N 4.182 125.354 121.223 -0.085 0.000 2.346 82 L HA 0.474 4.814 4.340 -0.000 0.000 0.276 82 L C -1.675 175.194 176.870 -0.003 0.000 1.006 82 L CA -1.924 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 0.578 nan 8.230 nan 0.000 0.421 83 P HA -0.040 nan 4.420 nan 0.000 0.249 83 P C 0.489 177.892 177.300 0.172 0.000 1.241 83 P CA 0.298 63.529 63.100 0.218 0.000 0.781 83 P CB 0.457 32.431 31.700 0.458 0.000 1.088 84 D N 1.992 122.455 120.400 0.105 0.000 2.127 84 D HA -0.220 4.419 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 2.148 56.232 54.000 0.139 0.000 0.839 84 D CB -0.716 40.132 40.800 0.080 0.000 0.955 84 D HN 0.025 nan 8.370 nan 0.000 0.446 85 A N -0.155 122.726 122.820 0.102 0.000 2.009 85 A HA -0.184 4.136 4.320 -0.000 0.000 0.222 85 A C 2.248 179.863 177.584 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 18.233 19.000 0.053 0.000 0.815 85 A HN 0.465 nan 8.150 nan 0.000 0.459 86 L N -0.276 120.976 121.223 0.048 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 -0.146 41.794 42.059 -0.198 0.000 1.137 86 L HN 0.379 nan 8.230 nan 0.000 0.470 87 K N -0.035 120.519 120.400 0.256 0.000 2.286 87 K HA -0.217 4.103 4.320 -0.000 0.000 0.203 87 K C 0.600 177.390 176.600 0.316 0.000 1.045 87 K CA 1.652 58.146 56.287 0.344 0.000 0.935 87 K CB -0.241 32.505 32.500 0.410 0.000 0.737 87 K HN 0.275 nan 8.250 nan 0.000 0.460 88 D N 0.011 120.517 120.400 0.176 0.000 2.479 88 D HA 0.133 4.772 4.640 -0.000 0.000 0.218 88 D C -0.288 176.032 176.300 0.033 0.000 1.177 88 D CA -0.126 53.936 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 0.118 nan 8.370 nan 0.000 0.503 89 M N 0.942 120.503 119.600 -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 -0.005 55.116 55.300 -0.299 0.000 1.096 89 M CB 0.387 32.387 32.600 -0.999 0.000 1.568 89 M HN 0.053 nan 8.290 nan 0.000 0.456 90 G N 3.108 111.937 108.800 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 0.725 175.730 174.900 0.175 0.000 1.301 90 G CA 0.175 45.383 45.100 0.181 0.000 0.974 90 G HN 0.489 nan 8.290 nan 0.000 0.547 91 V N 0.893 120.941 119.914 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 31.136 31.823 0.153 0.000 0.743 91 V HN 0.549 nan 8.190 nan 0.000 0.492 92 F N 2.381 122.413 119.950 0.137 0.000 2.051 92 F HA -0.072 4.455 4.527 -0.000 0.000 0.296 92 F C 2.269 178.108 175.800 0.066 0.000 1.122 92 F CA 2.018 60.112 58.000 0.157 0.000 1.201 92 F CB -0.849 38.248 39.000 0.162 0.000 0.978 92 F HN 0.174 nan 8.300 nan 0.000 0.472 93 G N -0.192 108.711 108.800 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 0.830 46.006 45.100 0.127 0.000 0.767 93 G HN 0.363 nan 8.290 nan 0.000 0.552 94 Q N 0.622 120.484 119.800 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 0.881 56.807 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 0.435 nan 8.270 nan 0.000 0.424 95 N N 0.549 119.143 118.700 -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 1.199 53.916 53.050 -0.555 0.000 0.857 95 N CB -0.259 37.385 38.487 -1.406 0.000 1.013 95 N HN 0.274 nan 8.380 nan 0.000 0.426 96 M N -0.366 118.866 119.600 -0.614 0.000 2.065 96 M HA -0.178 4.302 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 56.723 55.300 -0.500 0.000 1.110 96 M CB -0.105 32.158 32.600 -0.561 0.000 1.328 96 M HN -0.024 nan 8.290 nan 0.000 0.405 97 F N -1.120 118.767 119.950 -0.106 0.000 2.456 97 F HA -0.038 4.489 4.527 -0.000 0.000 0.298 97 F C 1.602 177.261 175.800 -0.234 0.000 1.104 97 F CA 1.009 58.911 58.000 -0.162 0.000 1.435 97 F CB -0.262 38.595 39.000 -0.239 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 0.779 176.402 175.800 -0.295 0.000 1.103 98 F CA 0.316 58.225 58.000 -0.151 0.000 1.442 98 F CB -0.445 38.421 39.000 -0.224 0.000 1.097 98 F HN -0.163 nan 8.300 nan 0.000 0.547 99 H N -2.168 116.925 119.070 0.039 0.000 2.502 99 H HA 0.250 4.806 4.556 -0.000 0.000 0.338 99 H C 1.218 176.569 175.328 0.038 0.000 1.155 99 H CA -0.217 55.862 56.048 0.051 0.000 1.237 99 H CB 1.478 31.287 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 1.051 59.316 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 -1.133 120.180 121.223 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 0.803 109.638 108.800 0.057 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 1.018 nan 8.270 nan 0.000 0.459 104 S N 1.006 116.490 115.700 -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 1.628 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 -1.919 118.285 120.300 -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 2.330 116.882 114.554 -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 0.580 69.467 68.868 0.033 0.000 0.927 107 T HN 0.319 nan 8.240 nan 0.000 0.448 108 V N 4.325 124.280 119.914 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 0.076 0.000 1.031 108 V CA -0.719 61.599 62.300 0.029 0.000 0.881 108 V CB 1.131 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 0.594 5.150 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 5.872 125.550 119.914 -0.394 0.000 2.439 110 V HA 0.290 4.410 4.120 -0.000 0.000 0.282 110 V C -0.190 175.645 176.094 -0.432 0.000 1.039 110 V CA -0.533 61.547 62.300 -0.368 0.000 0.913 110 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 0.460 111 Q N 3.240 122.829 119.800 -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 -0.333 55.309 55.803 -0.268 0.000 0.824 111 Q CB 2.296 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 4.349 123.601 119.300 -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 58.378 59.018 0.004 0.000 1.309 112 C CB -0.073 27.704 27.740 0.062 0.000 1.766 112 C HN 1.015 nan 8.230 nan 0.000 0.504 113 N N 4.271 122.970 118.700 -0.001 0.000 2.430 113 N HA 0.844 5.584 4.740 -0.000 0.000 0.298 113 N C -0.197 175.272 175.510 -0.069 0.000 1.130 113 N CA -0.032 53.007 53.050 -0.019 0.000 0.894 113 N CB 2.397 40.869 38.487 -0.024 0.000 1.209 113 N HN 0.802 nan 8.380 nan 0.000 0.503 114 A N 0.433 123.185 122.820 -0.114 0.000 3.972 114 A HA 0.737 5.057 4.320 -0.000 0.000 0.166 114 A C -0.332 177.133 177.584 -0.197 0.000 0.722 114 A CA 0.233 52.075 52.037 -0.326 0.000 1.045 114 A CB 0.442 19.207 19.000 -0.391 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 -0.397 174.426 174.700 0.206 0.000 1.144 115 T CA -0.231 61.965 62.100 0.160 0.000 1.010 115 T CB 1.187 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 -0.084 120.394 120.400 0.130 0.000 2.569 116 K HA 0.184 4.504 4.320 -0.000 0.000 0.193 116 K C 0.109 176.608 176.600 -0.167 0.000 1.026 116 K CA 0.520 56.769 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 -0.554 119.457 119.950 0.101 0.000 2.717 117 F HA 0.172 4.699 4.527 -0.000 0.000 0.297 117 F C 0.773 176.566 175.800 -0.011 0.000 1.113 117 F CA -0.526 57.487 58.000 0.022 0.000 1.319 117 F CB -0.113 38.871 39.000 -0.026 0.000 1.097 117 F HN -0.038 nan 8.300 nan 0.000 0.595 118 H N -0.035 119.120 119.070 0.141 0.000 2.603 118 H HA 0.520 5.076 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 0.674 30.440 29.762 0.008 0.000 1.495 118 H HN -0.075 nan 8.280 nan 0.000 0.602 119 S N -0.545 115.227 115.700 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 -1.499 173.658 174.900 0.428 0.000 1.587 120 G CA -0.201 45.095 45.100 0.327 0.000 0.978 120 G HN 1.487 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 0.735 5.195 4.460 -0.000 0.000 0.366 121 C C -0.366 174.748 174.990 0.206 0.000 1.073 121 C CA -0.668 58.523 59.018 0.288 0.000 1.260 121 C CB -0.288 27.555 27.740 0.172 0.000 1.755 121 C HN 0.830 nan 8.230 nan 0.000 0.475 122 L N 4.940 126.213 121.223 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 -0.736 54.068 54.840 -0.061 0.000 0.807 122 L CB 1.479 43.386 42.059 -0.254 0.000 1.231 122 L HN 0.588 nan 8.230 nan 0.000 0.438 123 L N 3.067 124.296 121.223 0.009 0.000 2.275 123 L HA 0.480 4.820 4.340 -0.000 0.000 0.288 123 L C -0.688 176.094 176.870 -0.146 0.000 1.046 123 L CA -0.059 54.678 54.840 -0.172 0.000 0.805 123 L CB 1.535 43.486 42.059 -0.180 0.000 1.193 123 L HN 0.257 nan 8.230 nan 0.000 0.426 124 V N 6.515 126.332 119.914 -0.162 0.000 2.334 124 V HA 0.557 4.677 4.120 -0.000 0.000 0.281 124 V C -0.351 175.689 176.094 -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 33.129 31.823 -0.099 0.000 0.999 124 V HN 0.643 nan 8.190 nan 0.000 0.439 125 V N 6.315 126.185 119.914 -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 0.517 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 33.231 31.823 -0.089 0.000 0.987 126 V HN 0.690 nan 8.190 nan 0.000 0.436 127 I N 7.665 127.976 120.570 -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 -2.036 58.785 61.300 -0.800 0.000 1.195 127 I CB 1.937 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 0.040 63.131 63.100 -0.015 0.000 0.771 128 P CB 0.407 32.162 31.700 0.092 0.000 0.864 129 E N 0.288 120.498 120.200 0.018 0.000 2.252 129 E HA -0.286 4.064 4.350 -0.000 0.000 0.218 129 E C -0.211 176.448 176.600 0.098 0.000 1.253 129 E CA 0.671 57.117 56.400 0.077 0.000 0.705 129 E CB -2.137 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 0.988 120.019 119.070 -0.065 0.000 3.392 130 H HA 0.086 4.642 4.556 -0.000 0.000 0.253 130 H C 0.703 176.012 175.328 -0.032 0.000 1.682 130 H CA -0.023 55.979 56.048 -0.076 0.000 1.535 130 H CB 0.230 29.920 29.762 -0.119 0.000 1.823 130 H HN 0.229 nan 8.280 nan 0.000 0.576 131 Q N 4.938 124.720 119.800 -0.030 0.000 2.281 131 Q HA 0.115 4.454 4.340 -0.000 0.000 0.267 131 Q C -0.383 175.507 176.000 -0.182 0.000 1.053 131 Q CA -0.409 55.349 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 2.160 123.252 121.223 -0.219 0.000 2.475 132 L HA 0.493 4.833 4.340 -0.000 0.000 0.253 132 L C 0.153 176.961 176.870 -0.103 0.000 1.198 132 L CA -0.608 54.094 54.840 -0.229 0.000 0.814 132 L CB 0.876 42.820 42.059 -0.191 0.000 1.134 132 L HN 0.671 nan 8.230 nan 0.000 0.478 133 A N 0.874 123.651 122.820 -0.072 0.000 2.325 133 A HA 0.501 4.821 4.320 -0.000 0.000 0.333 133 A C -0.331 177.254 177.584 0.002 0.000 1.155 133 A CA -0.373 51.649 52.037 -0.026 0.000 0.814 133 A CB 1.540 20.531 19.000 -0.015 0.000 1.206 133 A HN 0.573 nan 8.150 nan 0.000 0.482 134 S N 0.050 115.758 115.700 0.013 0.000 2.548 134 S HA 0.239 4.709 4.470 -0.000 0.000 0.277 134 S C 1.344 175.993 174.600 0.082 0.000 1.315 134 S CA -0.344 57.887 58.200 0.051 0.000 1.050 134 S CB 0.150 63.346 63.200 -0.008 0.000 0.918 134 S HN 0.846 nan 8.310 nan 0.000 0.497 135 H N 2.918 121.947 119.070 -0.068 0.000 2.521 135 H HA 0.070 4.626 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 1.238 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 0.740 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 0.976 177.483 176.600 -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 -1.559 107.181 108.800 -0.101 0.000 2.584 137 G HA2 -0.126 3.833 3.960 -0.000 0.000 0.229 137 G HA3 -0.126 3.833 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 -0.297 118.387 118.700 -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 1.325 121.224 119.914 -0.025 0.000 2.655 140 V HA 0.124 4.244 4.120 -0.000 0.000 0.300 140 V C 1.216 177.307 176.094 -0.004 0.000 1.044 140 V CA -0.181 62.104 62.300 -0.024 0.000 1.095 140 V CB 0.790 32.579 31.823 -0.058 0.000 0.952 140 V HN 0.563 nan 8.190 nan 0.000 0.485 141 S N 4.378 120.088 115.700 0.016 0.000 2.707 141 S HA 0.568 5.038 4.470 -0.000 0.000 0.276 141 S C -0.536 174.097 174.600 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 3.611 123.571 119.914 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 1.028 32.896 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 0.382 0.000 0.990 143 K CA -0.174 56.334 56.287 0.368 0.000 0.946 143 K CB 1.106 33.865 32.500 0.431 0.000 0.937 143 K HN 0.618 nan 8.250 nan 0.000 0.491 144 Y N 3.052 123.457 120.300 0.175 0.000 1.977 144 Y HA -0.401 4.149 4.550 -0.000 0.000 0.264 144 Y C 2.294 178.309 175.900 0.193 0.000 1.167 144 Y CA 3.157 61.370 58.100 0.188 0.000 1.102 144 Y CB -0.761 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 0.063 114.764 114.554 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 64.041 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 2.264 122.294 119.950 0.133 0.000 2.269 146 F HA -0.000 4.527 4.527 -0.000 0.000 0.301 146 F C 2.659 178.476 175.800 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 -4.201 110.446 114.554 0.154 0.000 3.186 147 T HA 0.142 4.492 4.350 -0.000 0.000 0.257 147 T C -0.045 174.534 174.700 -0.201 0.000 1.029 147 T CA 0.014 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 0.264 nan 8.240 nan 0.000 0.562 148 H N 1.027 120.047 119.070 -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 54.290 56.048 -0.073 0.000 1.168 148 H CB 0.793 30.472 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 1.585 64.722 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 1.324 110.200 108.800 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 0.811 175.819 174.900 0.181 0.000 1.302 150 G CA 0.305 45.493 45.100 0.146 0.000 0.903 150 G HN 0.354 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 -0.098 4.252 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 1.171 57.706 56.400 0.224 0.000 0.832 151 E CB -0.121 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 0.321 120.935 120.500 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 0.868 57.044 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 0.331 nan 8.270 nan 0.000 0.446 153 G N 0.204 108.957 108.800 -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 -0.319 174.407 174.900 -0.289 0.000 1.367 153 G CA -0.342 44.486 45.100 -0.453 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 -0.563 175.437 176.117 -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 0.517 nan 8.210 nan 0.000 0.455 155 D N 6.388 126.704 120.400 -0.140 0.000 2.427 155 D HA 0.168 4.807 4.640 -0.000 0.000 0.226 155 D C 0.436 176.600 176.300 -0.225 0.000 1.076 155 D CA -0.510 53.379 54.000 -0.186 0.000 0.849 155 D CB 1.533 42.286 40.800 -0.080 0.000 1.052 155 D HN 0.295 nan 8.370 nan 0.000 0.515 156 L N 3.213 124.249 121.223 -0.310 0.000 2.642 156 L HA -0.077 4.262 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 1.156 55.842 54.840 -0.256 0.000 0.851 156 L CB -0.444 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 -0.251 0.000 2.629 157 S HA 0.188 4.658 4.470 -0.000 0.000 0.236 157 S C 0.785 175.312 174.600 -0.123 0.000 1.010 157 S CA -0.059 58.032 58.200 -0.182 0.000 0.981 157 S CB -0.150 62.930 63.200 -0.200 0.000 0.919 157 S HN 0.330 nan 8.310 nan 0.000 0.514 158 S N 1.549 117.178 115.700 -0.119 0.000 2.634 158 S HA 0.763 5.233 4.470 -0.000 0.000 0.261 158 S C 0.396 174.944 174.600 -0.087 0.000 1.271 158 S CA -0.228 57.924 58.200 -0.079 0.000 0.985 158 S CB 0.727 63.888 63.200 -0.065 0.000 0.968 158 S HN 0.784 nan 8.310 nan 0.000 0.568 159 A N 1.593 124.371 122.820 -0.071 0.000 2.322 159 A HA 0.475 4.795 4.320 -0.000 0.000 0.269 159 A C 0.311 177.814 177.584 -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 0.216 175.579 175.510 -0.246 0.000 1.240 160 N CA 0.597 53.434 53.050 -0.354 0.000 0.862 160 N CB 0.292 38.581 38.487 -0.330 0.000 1.086 160 N HN 0.748 nan 8.380 nan 0.000 0.453 161 E N -0.704 119.290 120.200 -0.344 0.000 2.404 161 E HA 0.542 4.891 4.350 -0.000 0.000 0.264 161 E C -0.982 175.492 176.600 -0.209 0.000 0.946 161 E CA -1.062 55.217 56.400 -0.202 0.000 0.806 161 E CB 0.970 30.581 29.700 -0.149 0.000 1.334 161 E HN 0.029 nan 8.360 nan 0.000 0.429 162 V N 0.882 120.709 119.914 -0.144 0.000 2.364 162 V HA 0.457 4.577 4.120 -0.000 0.000 0.272 162 V C 0.922 176.904 176.094 -0.187 0.000 1.036 162 V CA 0.919 63.182 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 4.022 112.715 108.800 -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 -0.133 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 -1.933 172.797 174.900 -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 0.056 177.265 177.300 -0.152 0.000 1.266 165 P CA -0.309 62.738 63.100 -0.087 0.000 0.807 165 P CB 1.652 33.307 31.700 -0.074 0.000 1.094 166 V N 1.184 121.063 119.914 -0.059 0.000 2.881 166 V HA 0.133 4.253 4.120 -0.000 0.000 0.303 166 V C 0.678 176.719 176.094 -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 2.982 123.323 120.400 -0.098 0.000 2.592 167 K HA 0.331 4.651 4.320 -0.000 0.000 0.203 167 K C -0.383 176.168 176.600 -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 1.801 122.177 120.400 -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 1.122 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 4.463 124.296 119.914 -0.134 0.000 2.295 169 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 169 V C 2.504 178.492 176.094 -0.178 0.000 1.049 169 V CA 0.691 62.912 62.300 -0.131 0.000 1.024 169 V CB -0.461 31.281 31.823 -0.134 0.000 0.648 169 V HN 0.591 nan 8.190 nan 0.000 0.447 170 L N -0.661 120.361 121.223 -0.334 0.000 2.551 170 L HA -0.137 4.203 4.340 -0.000 0.000 0.230 170 L C 1.603 178.242 176.870 -0.385 0.000 1.163 170 L CA 1.881 56.475 54.840 -0.409 0.000 0.826 170 L CB -0.662 41.112 42.059 -0.474 0.000 0.943 170 L HN 0.491 nan 8.230 nan 0.000 0.452 171 Y N -1.174 119.131 120.300 0.008 0.000 2.660 171 Y HA 0.228 4.778 4.550 -0.000 0.000 0.254 171 Y C 1.012 176.936 175.900 0.040 0.000 1.176 171 Y CA -1.440 56.673 58.100 0.021 0.000 1.195 171 Y CB -0.486 37.982 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 0.148 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 -2.925 116.753 119.600 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 -1.950 116.798 118.700 0.082 0.000 2.127 174 N HA 0.396 5.136 4.740 -0.000 0.000 0.229 174 N C 0.733 176.271 175.510 0.046 0.000 1.374 174 N CA -0.078 52.998 53.050 0.044 0.000 0.763 174 N CB 1.317 39.835 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 0.541 45.612 45.100 -0.048 0.000 0.676 175 G HN 0.782 nan 8.290 nan 0.000 0.522 176 T N -1.888 112.733 114.554 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 0.303 4.643 4.340 -0.000 0.000 0.278 177 L C 1.662 178.593 176.870 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 43.456 42.059 0.133 0.000 1.153 177 L HN 0.747 nan 8.230 nan 0.000 0.439 178 L N 3.727 124.987 121.223 0.062 0.000 2.021 178 L HA -0.163 4.176 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 2.516 57.373 54.840 0.028 0.000 0.760 178 L CB -0.862 41.189 42.059 -0.014 0.000 0.889 178 L HN 0.798 nan 8.230 nan 0.000 0.433 179 G N -0.765 108.053 108.800 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 1.151 46.268 45.100 0.029 0.000 0.751 179 G HN 0.550 nan 8.290 nan 0.000 0.574 180 N N -0.253 118.463 118.700 0.026 0.000 2.268 180 N HA 0.122 4.862 4.740 -0.000 0.000 0.204 180 N C 1.341 176.855 175.510 0.008 0.000 1.124 180 N CA -0.211 52.844 53.050 0.008 0.000 0.838 180 N CB 0.540 39.037 38.487 0.015 0.000 0.994 180 N HN 0.122 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 1.476 178.348 176.870 0.002 0.000 1.133 181 L CA 0.747 55.656 54.840 0.116 0.000 0.816 181 L CB -0.311 41.773 42.059 0.042 0.000 0.933 181 L HN 0.064 nan 8.230 nan 0.000 0.449 182 L N -1.234 119.897 121.223 -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 0.598 176.599 176.117 -0.194 0.000 1.225 183 I CA 0.523 61.721 61.300 -0.170 0.000 1.472 183 I CB -0.180 37.660 38.000 -0.267 0.000 1.094 183 I HN -0.140 nan 8.210 nan 0.000 0.454 184 F N 2.554 122.533 119.950 0.049 0.000 2.379 184 F HA 0.416 4.943 4.527 -0.000 0.000 0.332 184 F C -1.762 174.057 175.800 0.033 0.000 1.096 184 F CA -2.904 55.120 58.000 0.041 0.000 1.105 184 F CB -0.455 38.548 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 -0.820 176.474 177.300 -0.009 0.000 1.172 185 P CA 0.856 63.885 63.100 -0.119 0.000 0.760 185 P CB 0.016 31.539 31.700 -0.295 0.000 0.773 186 H N 1.408 120.403 119.070 -0.125 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 1.694 31.327 29.762 -0.215 0.000 1.844 186 H HN 0.446 nan 8.280 nan 0.000 0.529 187 Q N 0.909 120.596 119.800 -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 55.045 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 0.384 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 0.030 175.843 175.800 0.022 0.000 1.070 188 F CA -0.754 57.282 58.000 0.060 0.000 1.011 188 F CB 1.425 40.467 39.000 0.071 0.000 1.226 188 F HN 0.423 nan 8.300 nan 0.000 0.491 189 I N 2.666 123.366 120.570 0.216 0.000 2.405 189 I HA 0.199 4.369 4.170 -0.000 0.000 0.280 189 I C -0.795 175.424 176.117 0.170 0.000 1.027 189 I CA -0.546 60.830 61.300 0.127 0.000 1.161 189 I CB 0.910 38.937 38.000 0.045 0.000 1.300 189 I HN 0.439 nan 8.210 nan 0.000 0.463 190 N N 6.602 125.393 118.700 0.151 0.000 2.469 190 N HA 0.332 5.072 4.740 -0.000 0.000 0.253 190 N C 0.839 176.421 175.510 0.120 0.000 0.970 190 N CA -0.411 52.719 53.050 0.134 0.000 0.940 190 N CB 1.274 39.806 38.487 0.075 0.000 1.128 190 N HN 0.516 nan 8.380 nan 0.000 0.503 191 L N 2.806 124.125 121.223 0.159 0.000 2.103 191 L HA -0.283 4.057 4.340 -0.000 0.000 0.215 191 L C 2.135 179.053 176.870 0.080 0.000 1.080 191 L CA 1.600 56.517 54.840 0.128 0.000 0.764 191 L CB -0.364 41.787 42.059 0.154 0.000 0.890 191 L HN 0.640 nan 8.230 nan 0.000 0.435 192 R N -1.362 119.179 120.500 0.068 0.000 2.285 192 R HA -0.037 4.303 4.340 -0.000 0.000 0.213 192 R C 1.438 177.753 176.300 0.026 0.000 1.068 192 R CA 1.418 57.539 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 0.070 174.791 174.700 0.035 0.000 0.976 193 T CA -0.143 61.976 62.100 0.032 0.000 1.283 193 T CB -0.097 68.793 68.868 0.036 0.000 1.113 193 T HN 0.071 nan 8.240 nan 0.000 0.392 194 N N 2.299 121.026 118.700 0.045 0.000 2.515 194 N HA 0.290 5.030 4.740 -0.000 0.000 0.279 194 N C 0.277 175.810 175.510 0.038 0.000 1.164 194 N CA -0.082 52.995 53.050 0.045 0.000 0.982 194 N CB 1.095 39.626 38.487 0.073 0.000 1.170 194 N HN 0.408 nan 8.380 nan 0.000 0.474 195 N N -1.359 117.351 118.700 0.018 0.000 2.075 195 N HA 0.019 4.759 4.740 -0.000 0.000 0.226 195 N C -0.825 174.658 175.510 -0.045 0.000 1.343 195 N CA 0.091 53.143 53.050 0.002 0.000 0.881 195 N CB 0.389 38.876 38.487 0.001 0.000 1.100 195 N HN 0.463 nan 8.380 nan 0.000 0.495 196 T N -2.498 112.021 114.554 -0.060 0.000 2.865 196 T HA 0.885 5.235 4.350 -0.000 0.000 0.294 196 T C -1.157 173.480 174.700 -0.105 0.000 1.119 196 T CA -0.603 61.398 62.100 -0.165 0.000 1.007 196 T CB 1.888 70.634 68.868 -0.204 0.000 1.225 196 T HN 0.337 nan 8.240 nan 0.000 0.515 197 A N 0.772 123.498 122.820 -0.156 0.000 2.422 197 A HA 0.778 5.098 4.320 -0.000 0.000 0.302 197 A C -0.472 177.073 177.584 -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 20.556 19.000 -0.096 0.000 1.257 197 A HN 0.894 nan 8.150 nan 0.000 0.414 198 T N 2.546 117.101 114.554 0.002 0.000 2.879 198 T HA 0.610 4.960 4.350 -0.000 0.000 0.290 198 T C -0.736 173.955 174.700 -0.015 0.000 0.993 198 T CA -0.057 62.074 62.100 0.052 0.000 0.975 198 T CB 0.695 69.636 68.868 0.121 0.000 0.981 198 T HN 0.483 nan 8.240 nan 0.000 0.439 199 I N 2.649 123.195 120.570 -0.040 0.000 2.498 199 I HA 0.477 4.647 4.170 -0.000 0.000 0.290 199 I C -0.587 175.454 176.117 -0.126 0.000 1.032 199 I CA -1.238 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 4.548 4.120 -0.000 0.000 0.282 200 V C 0.038 175.947 176.094 -0.308 0.000 1.031 200 V CA -0.386 61.688 62.300 -0.377 0.000 0.881 200 V CB 1.467 32.819 31.823 -0.785 0.000 0.982 200 V HN 0.449 nan 8.190 nan 0.000 0.451 201 I N 7.908 128.352 120.570 -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 40.132 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 -1.020 176.293 177.300 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 2.061 122.305 120.300 -0.094 0.000 2.537 203 Y HA 0.272 4.822 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 0.074 58.132 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 7.525 127.783 120.570 -0.519 0.000 2.390 204 I HA 0.312 4.482 4.170 -0.000 0.000 0.283 204 I C -0.480 175.333 176.117 -0.507 0.000 1.016 204 I CA -0.431 60.643 61.300 -0.375 0.000 1.151 204 I CB 0.914 38.828 38.000 -0.142 0.000 1.293 204 I HN 0.628 nan 8.210 nan 0.000 0.458 205 N N 2.231 120.670 118.700 -0.435 0.000 2.825 205 N HA 0.303 5.043 4.740 -0.000 0.000 0.253 205 N C 0.184 175.654 175.510 -0.067 0.000 1.426 205 N CA -0.483 52.425 53.050 -0.236 0.000 0.851 205 N CB 2.000 40.288 38.487 -0.333 0.000 1.470 205 N HN 0.368 nan 8.380 nan 0.000 0.517 206 S N -1.392 114.311 115.700 0.006 0.000 2.556 206 S HA 0.273 4.743 4.470 -0.000 0.000 0.216 206 S C 0.641 175.270 174.600 0.049 0.000 0.970 206 S CA 0.020 58.232 58.200 0.020 0.000 0.912 206 S CB -0.689 62.520 63.200 0.015 0.000 0.790 206 S HN 0.517 nan 8.310 nan 0.000 0.504 207 V N -2.719 117.246 119.914 0.086 0.000 2.914 207 V HA 0.630 4.750 4.120 -0.000 0.000 0.314 207 V C -2.465 173.736 176.094 0.179 0.000 1.084 207 V CA -2.285 60.081 62.300 0.111 0.000 0.963 207 V CB 1.600 33.487 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 1.054 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 -1.985 118.654 120.570 0.114 0.000 2.882 209 I HA 0.316 4.486 4.170 -0.000 0.000 0.298 209 I C -1.678 174.515 176.117 0.128 0.000 1.462 209 I CA -0.698 60.624 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 1.863 122.350 120.400 0.145 0.000 2.798 210 D HA 0.378 5.018 4.640 -0.000 0.000 0.308 210 D C -1.149 175.237 176.300 0.145 0.000 1.187 210 D CA -0.018 54.088 54.000 0.176 0.000 1.033 210 D CB 2.298 43.270 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 -0.276 58.001 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 3.154 122.801 119.600 0.078 0.000 2.541 212 M HA 0.028 4.508 4.480 -0.000 0.000 0.252 212 M C 1.823 178.152 176.300 0.048 0.000 1.125 212 M CA 0.831 56.167 55.300 0.059 0.000 1.091 212 M CB -0.091 32.521 32.600 0.021 0.000 1.420 212 M HN 0.947 nan 8.290 nan 0.000 0.486 213 T N -2.094 112.497 114.554 0.062 0.000 3.042 213 T HA 0.046 4.396 4.350 -0.000 0.000 0.245 213 T C 1.710 176.582 174.700 0.287 0.000 1.029 213 T CA -0.062 62.125 62.100 0.144 0.000 1.120 213 T CB -0.218 68.709 68.868 0.099 0.000 0.917 213 T HN 0.436 nan 8.240 nan 0.000 0.467 214 R N 1.059 121.717 120.500 0.263 0.000 2.310 214 R HA 0.173 4.513 4.340 -0.000 0.000 0.202 214 R C 0.483 176.955 176.300 0.286 0.000 0.933 214 R CA 0.134 56.423 56.100 0.315 0.000 1.054 214 R CB -0.288 30.162 30.300 0.251 0.000 0.985 214 R HN 0.644 nan 8.270 nan 0.000 0.489 215 H N 0.314 119.450 119.070 0.110 0.000 3.017 215 H HA 0.313 4.869 4.556 -0.000 0.000 0.340 215 H C -1.276 174.067 175.328 0.026 0.000 1.014 215 H CA -0.888 55.189 56.048 0.049 0.000 1.341 215 H CB 1.481 31.280 29.762 0.062 0.000 1.739 215 H HN 0.060 nan 8.280 nan 0.000 0.506 216 N N 3.161 121.797 118.700 -0.105 0.000 2.473 216 N HA 0.072 4.812 4.740 -0.000 0.000 0.291 216 N C 0.348 175.631 175.510 -0.379 0.000 1.083 216 N CA -0.406 52.527 53.050 -0.196 0.000 0.951 216 N CB 1.321 39.715 38.487 -0.154 0.000 1.164 216 N HN 0.731 nan 8.380 nan 0.000 0.480 217 N N -0.623 117.899 118.700 -0.297 0.000 2.220 217 N HA 0.055 4.795 4.740 -0.000 0.000 0.195 217 N C 0.011 175.446 175.510 -0.126 0.000 1.123 217 N CA 0.017 52.884 53.050 -0.305 0.000 0.874 217 N CB 0.997 39.282 38.487 -0.337 0.000 0.995 217 N HN 0.286 nan 8.380 nan 0.000 0.498 218 V N -1.317 118.547 119.914 -0.083 0.000 3.087 218 V HA 0.638 4.758 4.120 -0.000 0.000 0.306 218 V C -0.677 175.376 176.094 -0.067 0.000 1.187 218 V CA -1.097 61.160 62.300 -0.072 0.000 0.999 218 V CB 1.670 33.459 31.823 -0.057 0.000 1.049 218 V HN 0.159 nan 8.190 nan 0.000 0.431 219 S N 3.233 118.887 115.700 -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 1.676 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 2.917 124.144 121.223 0.007 0.000 2.307 220 L HA 0.744 5.084 4.340 -0.000 0.000 0.282 220 L C -0.660 176.283 176.870 0.122 0.000 1.051 220 L CA -0.470 54.380 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 4.943 124.581 119.600 0.063 0.000 2.263 221 M HA 0.569 5.048 4.480 -0.000 0.000 0.295 221 M C -1.673 174.700 176.300 0.120 0.000 1.028 221 M CA -0.533 54.824 55.300 0.095 0.000 0.921 221 M CB 1.949 34.524 32.600 -0.042 0.000 1.601 221 M HN 0.395 nan 8.290 nan 0.000 0.440 222 V N 6.237 126.295 119.914 0.240 0.000 2.357 222 V HA 0.545 4.665 4.120 -0.000 0.000 0.284 222 V C -0.569 175.643 176.094 0.196 0.000 1.018 222 V CA -0.454 61.965 62.300 0.198 0.000 0.841 222 V CB 1.533 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 7.140 127.736 120.570 0.043 0.000 2.439 223 I HA 0.398 4.568 4.170 -0.000 0.000 0.285 223 I C -2.530 173.541 176.117 -0.076 0.000 1.021 223 I CA -2.176 59.103 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 0.225 177.550 177.300 0.043 0.000 1.205 224 P CA 0.198 63.236 63.100 -0.103 0.000 0.765 224 P CB 1.228 32.918 31.700 -0.016 0.000 0.828 225 I N 1.184 121.821 120.570 0.110 0.000 3.570 225 I HA 0.146 4.316 4.170 -0.000 0.000 0.270 225 I C 0.876 177.073 176.117 0.132 0.000 1.162 225 I CA 0.164 61.532 61.300 0.113 0.000 1.413 225 I CB -0.263 37.825 38.000 0.146 0.000 1.437 225 I HN 0.235 nan 8.210 nan 0.000 0.457 226 A N 4.438 127.360 122.820 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 50.728 52.037 0.157 0.000 0.900 226 A CB -0.473 18.601 19.000 0.123 0.000 1.157 226 A HN 0.015 nan 8.150 nan 0.000 0.536 227 P HA -0.025 nan 4.420 nan 0.000 0.267 227 P C -0.161 177.229 177.300 0.151 0.000 1.195 227 P CA -0.068 63.165 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 2.859 124.078 121.223 -0.007 0.000 2.410 228 L HA 0.239 4.579 4.340 -0.000 0.000 0.273 228 L C -0.119 176.622 176.870 -0.215 0.000 1.152 228 L CA 1.168 55.746 54.840 -0.438 0.000 0.855 228 L CB 0.057 41.409 42.059 -1.179 0.000 1.129 228 L HN 0.298 nan 8.230 nan 0.000 0.463 229 T N 5.783 120.246 114.554 -0.152 0.000 2.892 229 T HA 0.441 4.791 4.350 -0.000 0.000 0.311 229 T C -0.462 174.149 174.700 -0.147 0.000 1.033 229 T CA -0.294 61.742 62.100 -0.107 0.000 0.991 229 T CB 0.918 69.755 68.868 -0.052 0.000 0.981 229 T HN 0.654 nan 8.240 nan 0.000 0.457 230 V N 2.898 122.696 119.914 -0.193 0.000 2.904 230 V HA 0.767 4.887 4.120 -0.000 0.000 0.305 230 V C -2.284 173.603 176.094 -0.345 0.000 1.067 230 V CA -2.300 59.761 62.300 -0.399 0.000 1.044 230 V CB 0.483 32.148 31.823 -0.265 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 0.046 62.987 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 1.213 115.677 114.554 -0.150 0.000 2.871 232 T HA 0.280 4.630 4.350 -0.000 0.000 0.296 232 T C 1.343 175.976 174.700 -0.112 0.000 0.998 232 T CA 1.720 63.753 62.100 -0.112 0.000 1.162 232 T CB -0.911 67.905 68.868 -0.087 0.000 0.947 232 T HN 0.808 nan 8.240 nan 0.000 0.536 233 G N 2.747 111.496 108.800 -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 0.878 178.438 177.584 -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 0.752 nan 8.150 nan 0.000 0.490 235 T N 3.261 117.810 114.554 -0.008 0.000 2.928 235 T HA 0.281 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 62.099 62.100 -0.001 0.000 1.145 235 T CB 0.386 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 -0.551 176.729 177.300 -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 -0.285 115.408 115.700 -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 0.007 0.000 1.157 237 S CA -0.777 57.417 58.200 -0.011 0.000 0.824 237 S CB 1.437 64.663 63.200 0.043 0.000 1.126 237 S HN -0.039 nan 8.310 nan 0.000 0.464 238 L N 1.705 122.950 121.223 0.036 0.000 2.401 238 L HA 0.802 5.142 4.340 -0.000 0.000 0.266 238 L C -2.572 174.385 176.870 0.146 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 0.408 nan 4.420 nan 0.000 0.281 239 P C -0.936 176.386 177.300 0.037 0.000 1.249 239 P CA -0.222 62.913 63.100 0.059 0.000 0.810 239 P CB 1.139 32.851 31.700 0.020 0.000 1.008 240 I N 1.337 121.878 120.570 -0.050 0.000 2.406 240 I HA 0.302 4.472 4.170 -0.000 0.000 0.290 240 I C 0.163 176.177 176.117 -0.172 0.000 0.999 240 I CA -0.246 60.973 61.300 -0.135 0.000 1.124 240 I CB 1.869 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 5.428 119.882 114.554 -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 0.127 176.050 176.094 -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 -0.814 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 0.896 69.709 68.868 -0.092 0.000 0.933 243 T HN 0.388 nan 8.240 nan 0.000 0.442 244 I N 2.180 122.819 120.570 0.115 0.000 2.545 244 I HA 0.687 4.857 4.170 -0.000 0.000 0.292 244 I C -0.342 175.879 176.117 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 39.934 38.000 -0.094 0.000 1.251 244 I HN 0.644 nan 8.210 nan 0.000 0.424 245 A N 7.348 130.191 122.820 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 -0.225 0.000 0.791 245 A CB 0.778 19.207 19.000 -0.951 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 -0.353 176.820 177.300 -0.213 0.000 1.200 246 P CA 0.216 63.219 63.100 -0.161 0.000 0.772 246 P CB 0.489 32.063 31.700 -0.209 0.000 0.855 247 M N 1.243 120.658 119.600 -0.309 0.000 2.421 247 M HA 0.437 4.917 4.480 -0.000 0.000 0.287 247 M C -0.954 175.147 176.300 -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 1.377 120.475 119.300 -0.337 0.000 4.235 248 C HA -0.126 4.334 4.460 -0.000 0.000 0.301 248 C C 0.627 175.255 174.990 -0.602 0.000 1.409 248 C CA 1.113 59.724 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 1.151 115.510 114.554 -0.325 0.000 2.919 249 T HA 0.391 4.741 4.350 -0.000 0.000 0.302 249 T C 0.043 174.528 174.700 -0.358 0.000 1.031 249 T CA 0.449 62.331 62.100 -0.364 0.000 1.127 249 T CB 1.224 69.973 68.868 -0.198 0.000 0.952 249 T HN 0.584 nan 8.240 nan 0.000 0.540 250 E N 0.885 120.741 120.200 -0.573 0.000 2.292 250 E HA 0.520 4.870 4.350 -0.000 0.000 0.272 250 E C -1.368 174.804 176.600 -0.713 0.000 0.881 250 E CA -0.594 55.555 56.400 -0.419 0.000 0.754 250 E CB 1.395 31.000 29.700 -0.158 0.000 1.201 250 E HN 0.419 nan 8.360 nan 0.000 0.425 251 F N 0.937 120.753 119.950 -0.224 0.000 2.546 251 F HA 0.634 5.161 4.527 -0.000 0.000 0.320 251 F C 0.237 175.862 175.800 -0.292 0.000 1.076 251 F CA -0.661 57.100 58.000 -0.397 0.000 0.928 251 F CB 2.279 40.751 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 -0.404 174.335 174.600 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 1.779 nan 8.310 nan 0.000 0.465 253 G N 2.908 111.834 108.800 0.210 0.000 2.473 253 G HA2 -0.164 3.795 3.960 -0.000 0.000 0.289 253 G HA3 -0.164 3.795 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 45.296 45.100 0.151 0.000 1.215 253 G HN 0.996 nan 8.290 nan 0.000 0.527 254 I N 0.872 121.505 120.570 0.105 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 -0.385 60.831 61.300 -0.139 0.000 1.374 254 I CB 0.765 38.633 38.000 -0.219 0.000 1.423 254 I HN 0.821 nan 8.210 nan 0.000 0.549 255 R N 2.865 123.334 120.500 -0.051 0.000 4.284 255 R HA 0.145 4.485 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 0.104 56.218 56.100 0.022 0.000 0.524 255 R CB -0.227 30.085 30.300 0.020 0.000 1.686 255 R HN 0.417 nan 8.270 nan 0.000 0.342 256 S N 0.322 116.063 115.700 0.069 0.000 2.446 256 S HA 0.080 4.550 4.470 -0.000 0.000 0.225 256 S C -0.010 174.583 174.600 -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 0.018 0.000 0.786 256 S HN 0.549 nan 8.310 nan 0.000 0.508 257 K N 1.653 121.984 120.400 -0.115 0.000 2.623 257 K HA -0.102 4.218 4.320 -0.000 0.000 1.023 257 K C -1.138 175.341 176.600 -0.201 0.000 1.051 257 K CA 0.205 56.231 56.287 -0.435 0.000 1.015 257 K CB -1.490 30.513 32.500 -0.828 0.000 3.339 257 K HN 0.133 nan 8.250 nan 0.000 0.132 258 S N 4.172 119.836 115.700 -0.060 0.000 2.563 258 S HA 0.255 4.725 4.470 -0.000 0.000 0.284 258 S C 0.592 175.196 174.600 0.006 0.000 1.331 258 S CA -0.092 58.134 58.200 0.044 0.000 1.047 258 S CB 0.374 63.685 63.200 0.185 0.000 0.859 258 S HN 0.411 nan 8.310 nan 0.000 0.514 259 I N 2.928 123.484 120.570 -0.023 0.000 2.382 259 I HA 0.360 4.530 4.170 -0.000 0.000 0.286 259 I C -0.365 175.709 176.117 -0.072 0.000 1.002 259 I CA -0.622 60.626 61.300 -0.086 0.000 1.135 259 I CB 1.293 39.237 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 -0.206 0.000 1.064 260 V CA -2.435 59.793 62.300 -0.119 0.000 0.952 260 V CB 0.988 32.862 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 0.744 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