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 2qa5_1_A DATA FIRST_RESID 20 DATA SEQUENCE FANLPNQVHR KSVKKGFEFT LXVVGESGLG KSTLINSLFL TDLXXXXXXX DATA SEQUENCE XXXXXXXXTV QIEASTVEIX ERGVKLRLTV VDTXXXXXXX XXXXXXKTII DATA SEQUENCE SYIDEQFERY LHDESGLNRX XIIDNRVHCC FYFISPFGHX LKPLDVAFXK DATA SEQUENCE AIHNXVNIVP VIAKADTLTL KERERLKKRI LDEIEEHXIK IYHLPXXXXX DATA SEQUENCE XXXXXXXQTR LLKASIPFSV VGSNQLIEXX XXXVRGRLYP WGVVEVENPX DATA SEQUENCE HNDFLKLRTX LITHXQDLQE VTQDLHYENF RSERL 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 20 F HA 0.000 nan 4.527 nan 0.000 0.279 20 F C 0.000 175.803 175.800 0.006 0.000 0.967 20 F CA 0.000 58.003 58.000 0.005 0.000 1.383 20 F CB 0.000 39.003 39.000 0.005 0.000 1.145 21 A N 0.289 123.222 122.820 0.188 0.000 2.842 21 A HA 0.282 4.602 4.320 -0.000 0.000 0.298 21 A C 1.338 178.959 177.584 0.061 0.000 1.293 21 A CA 0.204 52.304 52.037 0.105 0.000 0.959 21 A CB -0.826 18.225 19.000 0.085 0.000 1.119 21 A HN 0.304 nan 8.150 nan 0.000 0.564 22 N N 0.217 118.949 118.700 0.052 0.000 2.494 22 N HA -0.111 4.629 4.740 -0.000 0.000 0.182 22 N C 1.769 177.293 175.510 0.023 0.000 1.076 22 N CA 1.126 54.192 53.050 0.027 0.000 0.908 22 N CB 0.012 38.509 38.487 0.017 0.000 0.967 22 N HN 0.482 nan 8.380 nan 0.000 0.449 23 L N 1.431 122.669 121.223 0.026 0.000 2.131 23 L HA 0.013 4.353 4.340 -0.000 0.000 0.210 23 L C 0.125 177.013 176.870 0.031 0.000 1.092 23 L CA 1.553 56.402 54.840 0.014 0.000 0.759 23 L CB -2.557 39.507 42.059 0.007 0.000 0.903 23 L HN 0.236 nan 8.230 nan 0.000 0.435 24 P HA -0.155 nan 4.420 nan 0.000 0.219 24 P C 0.944 178.286 177.300 0.070 0.000 1.150 24 P CA 1.724 64.856 63.100 0.054 0.000 0.814 24 P CB -0.333 31.394 31.700 0.044 0.000 0.787 25 N N -0.257 118.471 118.700 0.047 0.000 2.270 25 N HA -0.136 4.604 4.740 -0.000 0.000 0.181 25 N C 2.422 177.977 175.510 0.075 0.000 1.016 25 N CA 1.119 54.202 53.050 0.054 0.000 0.870 25 N CB -0.605 37.890 38.487 0.013 0.000 0.979 25 N HN 0.186 nan 8.380 nan 0.000 0.431 26 Q N 0.790 120.617 119.800 0.045 0.000 2.124 26 Q HA -0.044 4.296 4.340 -0.000 0.000 0.202 26 Q C 2.288 178.309 176.000 0.035 0.000 0.977 26 Q CA 1.591 57.411 55.803 0.029 0.000 0.850 26 Q CB -1.004 27.737 28.738 0.007 0.000 0.901 26 Q HN 0.260 nan 8.270 nan 0.000 0.429 27 V N -0.065 119.880 119.914 0.052 0.000 2.488 27 V HA -0.196 3.924 4.120 -0.000 0.000 0.246 27 V C 2.423 178.554 176.094 0.061 0.000 1.046 27 V CA 1.499 63.828 62.300 0.048 0.000 1.053 27 V CB -0.673 31.185 31.823 0.058 0.000 0.679 27 V HN 0.835 nan 8.190 nan 0.000 0.458 28 H N 1.174 120.251 119.070 0.012 0.000 2.421 28 H HA -0.148 4.408 4.556 -0.000 0.000 0.298 28 H C 2.434 177.758 175.328 -0.006 0.000 1.087 28 H CA 2.182 58.241 56.048 0.019 0.000 1.330 28 H CB 0.271 30.048 29.762 0.024 0.000 1.388 28 H HN 0.423 nan 8.280 nan 0.000 0.526 29 R N 0.807 121.361 120.500 0.090 0.000 2.062 29 R HA -0.033 4.307 4.340 -0.000 0.000 0.229 29 R C 2.598 178.859 176.300 -0.066 0.000 1.128 29 R CA 1.913 58.026 56.100 0.023 0.000 0.960 29 R CB -1.436 28.888 30.300 0.039 0.000 0.855 29 R HN 0.550 nan 8.270 nan 0.000 0.432 30 K N 1.283 121.646 120.400 -0.062 0.000 2.103 30 K HA -0.150 4.170 4.320 -0.000 0.000 0.207 30 K C 2.507 178.999 176.600 -0.179 0.000 1.048 30 K CA 2.217 58.449 56.287 -0.091 0.000 0.930 30 K CB -1.084 31.382 32.500 -0.056 0.000 0.716 30 K HN 0.826 nan 8.250 nan 0.000 0.444 31 S N 0.092 115.653 115.700 -0.231 0.000 2.383 31 S HA 0.016 4.486 4.470 -0.000 0.000 0.227 31 S C 2.391 176.530 174.600 -0.768 0.000 1.026 31 S CA 1.446 59.367 58.200 -0.464 0.000 0.981 31 S CB -0.845 62.178 63.200 -0.296 0.000 0.818 31 S HN 0.822 nan 8.310 nan 0.000 0.472 32 V N 1.482 121.121 119.914 -0.460 0.000 2.453 32 V HA 0.084 4.204 4.120 -0.000 0.000 0.247 32 V C 2.621 178.561 176.094 -0.257 0.000 1.048 32 V CA 2.185 64.282 62.300 -0.338 0.000 1.049 32 V CB -0.810 30.910 31.823 -0.172 0.000 0.672 32 V HN 0.423 nan 8.190 nan 0.000 0.457 33 K N -0.544 119.734 120.400 -0.204 0.000 2.439 33 K HA -0.100 4.220 4.320 -0.000 0.000 0.197 33 K C 2.032 178.543 176.600 -0.148 0.000 1.041 33 K CA 1.175 57.380 56.287 -0.137 0.000 0.970 33 K CB 0.111 32.552 32.500 -0.099 0.000 0.773 33 K HN 0.668 nan 8.250 nan 0.000 0.479 34 K N -0.573 119.689 120.400 -0.230 0.000 2.370 34 K HA 0.009 4.329 4.320 -0.000 0.000 0.194 34 K C 1.722 178.198 176.600 -0.206 0.000 1.070 34 K CA 0.405 56.578 56.287 -0.191 0.000 0.998 34 K CB 0.335 32.724 32.500 -0.186 0.000 0.911 34 K HN 0.100 nan 8.250 nan 0.000 0.533 35 G N 1.738 110.317 108.800 -0.368 0.000 2.839 35 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.221 35 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.221 35 G C 0.169 174.860 174.900 -0.348 0.000 1.271 35 G CA 0.988 45.529 45.100 -0.932 0.000 0.789 35 G HN 0.258 nan 8.290 nan 0.000 0.659 36 F N -1.392 118.563 119.950 0.008 0.000 2.660 36 F HA 0.643 5.170 4.527 0.000 0.000 0.320 36 F C -0.143 175.683 175.800 0.043 0.000 1.099 36 F CA -0.649 57.361 58.000 0.016 0.000 1.061 36 F CB 1.169 40.169 39.000 -0.001 0.000 1.300 36 F HN 0.630 nan 8.300 nan 0.000 0.479 37 E N 1.840 122.204 120.200 0.274 0.000 2.388 37 E HA 0.723 5.073 4.350 -0.000 0.000 0.282 37 E C -2.479 174.290 176.600 0.282 0.000 1.026 37 E CA -0.714 55.815 56.400 0.215 0.000 0.820 37 E CB 2.270 32.067 29.700 0.162 0.000 1.226 37 E HN 0.565 nan 8.360 nan 0.000 0.432 38 F N 0.725 120.726 119.950 0.086 0.000 2.654 38 F HA 0.803 5.330 4.527 -0.000 0.000 0.308 38 F C -0.380 175.508 175.800 0.145 0.000 1.108 38 F CA 0.134 58.230 58.000 0.160 0.000 0.957 38 F CB 2.785 41.820 39.000 0.059 0.000 1.309 38 F HN 0.761 nan 8.300 nan 0.000 0.446 39 T N 5.607 119.933 114.554 -0.379 0.000 2.928 39 T HA 0.685 5.035 4.350 -0.000 0.000 0.296 39 T C -1.971 172.402 174.700 -0.546 0.000 1.000 39 T CA -0.447 61.423 62.100 -0.383 0.000 0.989 39 T CB 1.199 69.872 68.868 -0.324 0.000 1.005 39 T HN 0.764 nan 8.240 nan 0.000 0.442 43 V N 3.647 123.543 119.914 -0.030 0.000 2.540 43 V HA 0.997 5.117 4.120 -0.000 0.000 0.302 43 V C 0.719 176.567 176.094 -0.410 0.000 1.035 43 V CA 0.965 63.100 62.300 -0.275 0.000 0.873 43 V CB 1.617 33.173 31.823 -0.445 0.000 0.992 43 V HN 1.119 nan 8.190 nan 0.000 0.428 44 G N 4.300 112.846 108.800 -0.424 0.000 3.364 44 G HA2 0.430 4.390 3.960 -0.000 0.000 0.137 44 G HA3 0.430 4.390 3.960 -0.000 0.000 0.137 44 G C -0.696 174.019 174.900 -0.309 0.000 1.298 44 G CA -0.045 44.786 45.100 -0.449 0.000 1.341 44 G HN 0.526 nan 8.290 nan 0.000 0.718 45 E N 0.454 120.530 120.200 -0.207 0.000 2.531 45 E HA 0.379 4.729 4.350 -0.000 0.000 0.323 45 E C -0.929 175.595 176.600 -0.127 0.000 0.908 45 E CA -0.347 55.972 56.400 -0.135 0.000 0.792 45 E CB 1.755 31.408 29.700 -0.078 0.000 1.360 45 E HN 0.551 nan 8.360 nan 0.000 0.394 46 S N 1.403 117.036 115.700 -0.111 0.000 2.429 46 S HA 0.622 5.092 4.470 -0.000 0.000 0.292 46 S C 0.368 174.927 174.600 -0.069 0.000 1.183 46 S CA -0.166 57.973 58.200 -0.101 0.000 1.088 46 S CB 0.712 63.859 63.200 -0.087 0.000 1.018 46 S HN 0.549 nan 8.310 nan 0.000 0.511 47 G N 2.610 111.367 108.800 -0.071 0.000 2.711 47 G HA2 0.522 4.482 3.960 -0.000 0.000 0.288 47 G HA3 0.522 4.482 3.960 -0.000 0.000 0.288 47 G C -0.753 174.085 174.900 -0.103 0.000 1.451 47 G CA -1.053 43.983 45.100 -0.108 0.000 1.186 47 G HN 0.815 nan 8.290 nan 0.000 0.560 48 L N 0.897 122.039 121.223 -0.136 0.000 2.960 48 L HA 0.687 5.027 4.340 -0.000 0.000 0.274 48 L C 1.168 177.968 176.870 -0.117 0.000 1.327 48 L CA -0.658 54.117 54.840 -0.109 0.000 0.860 48 L CB 0.547 42.553 42.059 -0.088 0.000 1.239 48 L HN 1.201 nan 8.230 nan 0.000 0.551 49 G N -0.152 108.560 108.800 -0.146 0.000 2.143 49 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.249 49 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.249 49 G C 1.028 175.784 174.900 -0.239 0.000 0.981 49 G CA 0.655 45.674 45.100 -0.136 0.000 0.665 49 G HN 0.506 nan 8.290 nan 0.000 0.528 50 K N 0.447 120.535 120.400 -0.520 0.000 2.155 50 K HA 0.045 4.365 4.320 -0.000 0.000 0.203 50 K C 2.757 179.162 176.600 -0.324 0.000 1.052 50 K CA 1.525 57.338 56.287 -0.791 0.000 0.948 50 K CB -0.148 31.810 32.500 -0.903 0.000 0.728 50 K HN 0.459 nan 8.250 nan 0.000 0.448 51 S N 0.213 115.780 115.700 -0.222 0.000 2.388 51 S HA -0.114 4.356 4.470 -0.000 0.000 0.223 51 S C 2.169 176.725 174.600 -0.073 0.000 1.034 51 S CA 1.633 59.760 58.200 -0.123 0.000 0.963 51 S CB -0.224 62.907 63.200 -0.116 0.000 0.827 51 S HN 0.252 nan 8.310 nan 0.000 0.481 52 T N 1.158 115.663 114.554 -0.081 0.000 2.904 52 T HA 0.047 4.397 4.350 -0.000 0.000 0.267 52 T C 1.743 176.413 174.700 -0.050 0.000 1.059 52 T CA 1.261 63.324 62.100 -0.061 0.000 1.137 52 T CB -0.591 68.236 68.868 -0.069 0.000 0.879 52 T HN 0.385 nan 8.240 nan 0.000 0.467 53 L N 0.557 121.763 121.223 -0.028 0.000 2.056 53 L HA 0.208 4.548 4.340 -0.000 0.000 0.207 53 L C 2.172 179.079 176.870 0.062 0.000 1.078 53 L CA 1.636 56.477 54.840 0.001 0.000 0.749 53 L CB -0.598 41.564 42.059 0.172 0.000 0.901 53 L HN 0.350 nan 8.230 nan 0.000 0.433 54 I N -0.533 120.118 120.570 0.135 0.000 2.439 54 I HA -0.214 3.956 4.170 -0.000 0.000 0.251 54 I C 1.956 178.221 176.117 0.246 0.000 1.139 54 I CA 0.813 62.260 61.300 0.245 0.000 1.438 54 I CB -0.240 37.891 38.000 0.219 0.000 1.085 54 I HN 0.371 nan 8.210 nan 0.000 0.427 55 N N 0.182 118.952 118.700 0.117 0.000 2.120 55 N HA -0.210 4.530 4.740 -0.000 0.000 0.188 55 N C 2.067 177.628 175.510 0.086 0.000 1.024 55 N CA 1.688 54.795 53.050 0.095 0.000 0.852 55 N CB -0.473 38.028 38.487 0.024 0.000 1.003 55 N HN 0.415 nan 8.380 nan 0.000 0.424 56 S N 0.564 116.262 115.700 -0.004 0.000 2.356 56 S HA -0.094 4.376 4.470 -0.000 0.000 0.223 56 S C 1.924 176.548 174.600 0.041 0.000 1.032 56 S CA 0.732 58.875 58.200 -0.095 0.000 1.005 56 S CB -0.485 62.514 63.200 -0.335 0.000 0.867 56 S HN 0.218 nan 8.310 nan 0.000 0.449 57 L N 1.252 122.545 121.223 0.117 0.000 2.012 57 L HA 0.077 4.417 4.340 -0.000 0.000 0.210 57 L C 1.738 178.518 176.870 -0.150 0.000 1.073 57 L CA 1.884 56.839 54.840 0.192 0.000 0.748 57 L CB -1.487 40.587 42.059 0.024 0.000 0.891 57 L HN 0.539 nan 8.230 nan 0.000 0.431 58 F N -0.219 119.810 119.950 0.131 0.000 2.797 58 F HA 0.233 4.760 4.527 -0.000 0.000 0.302 58 F C 1.183 177.019 175.800 0.059 0.000 1.130 58 F CA 0.003 58.050 58.000 0.078 0.000 1.387 58 F CB -0.343 38.687 39.000 0.051 0.000 1.107 58 F HN -0.014 nan 8.300 nan 0.000 0.577 59 L N -0.110 121.231 121.223 0.196 0.000 4.040 59 L HA -0.220 4.120 4.340 -0.000 0.000 0.410 59 L C -0.706 176.222 176.870 0.097 0.000 1.187 59 L CA 0.492 55.406 54.840 0.123 0.000 0.956 59 L CB -3.138 38.973 42.059 0.087 0.000 2.022 59 L HN 0.324 nan 8.230 nan 0.000 0.897 60 T N -3.000 111.616 114.554 0.104 0.000 2.993 60 T HA 0.464 4.814 4.350 -0.000 0.000 0.312 60 T C -0.617 174.109 174.700 0.044 0.000 1.115 60 T CA -0.502 61.634 62.100 0.060 0.000 1.027 60 T CB 2.638 71.537 68.868 0.052 0.000 1.116 60 T HN 0.290 nan 8.240 nan 0.000 0.464 61 D N 3.537 123.949 120.400 0.019 0.000 2.350 61 D HA 0.333 4.973 4.640 -0.000 0.000 0.249 61 D C -0.349 175.946 176.300 -0.008 0.000 1.119 61 D CA -0.394 53.609 54.000 0.004 0.000 0.886 61 D CB 0.871 41.668 40.800 -0.006 0.000 1.195 61 D HN 0.485 nan 8.370 nan 0.000 0.437 79 V N 4.383 124.239 119.914 -0.097 0.000 2.448 79 V HA 0.710 4.830 4.120 -0.000 0.000 0.295 79 V C -0.240 175.746 176.094 -0.180 0.000 1.025 79 V CA -0.555 61.629 62.300 -0.194 0.000 0.859 79 V CB 1.704 33.331 31.823 -0.327 0.000 0.988 79 V HN 0.819 nan 8.190 nan 0.000 0.431 80 Q N 4.372 124.056 119.800 -0.193 0.000 2.331 80 Q HA 0.649 4.989 4.340 -0.000 0.000 0.272 80 Q C -1.506 174.399 176.000 -0.158 0.000 1.062 80 Q CA -0.671 55.045 55.803 -0.143 0.000 0.806 80 Q CB 2.779 31.456 28.738 -0.102 0.000 1.312 80 Q HN 0.920 nan 8.270 nan 0.000 0.431 81 I N -0.139 120.360 120.570 -0.118 0.000 2.465 81 I HA 0.631 4.801 4.170 -0.000 0.000 0.291 81 I C -1.015 175.058 176.117 -0.073 0.000 1.014 81 I CA -0.608 60.631 61.300 -0.101 0.000 1.093 81 I CB 2.130 40.093 38.000 -0.061 0.000 1.267 81 I HN 0.542 nan 8.210 nan 0.000 0.431 82 E N 5.057 125.209 120.200 -0.079 0.000 2.191 82 E HA 0.748 5.098 4.350 -0.000 0.000 0.263 82 E C -1.298 175.257 176.600 -0.075 0.000 0.881 82 E CA -0.972 55.387 56.400 -0.069 0.000 0.757 82 E CB 1.913 31.570 29.700 -0.071 0.000 1.147 82 E HN 0.897 nan 8.360 nan 0.000 0.414 83 A N 3.167 125.952 122.820 -0.059 0.000 2.318 83 A HA 0.663 4.983 4.320 -0.000 0.000 0.317 83 A C -0.739 176.814 177.584 -0.051 0.000 1.159 83 A CA -0.531 51.472 52.037 -0.057 0.000 0.799 83 A CB 1.179 20.157 19.000 -0.037 0.000 1.194 83 A HN 0.576 nan 8.150 nan 0.000 0.479 84 S N 0.769 116.432 115.700 -0.063 0.000 2.627 84 S HA 0.831 5.301 4.470 -0.000 0.000 0.283 84 S C -0.495 174.080 174.600 -0.042 0.000 1.127 84 S CA -0.573 57.598 58.200 -0.048 0.000 0.863 84 S CB 1.830 64.999 63.200 -0.052 0.000 1.121 84 S HN 1.069 nan 8.310 nan 0.000 0.479 85 T N 1.046 115.588 114.554 -0.020 0.000 2.812 85 T HA 0.651 5.001 4.350 -0.000 0.000 0.282 85 T C -1.322 173.383 174.700 0.009 0.000 0.990 85 T CA -0.423 61.677 62.100 -0.001 0.000 0.960 85 T CB 0.565 69.439 68.868 0.010 0.000 0.948 85 T HN 0.708 nan 8.240 nan 0.000 0.438 86 V N 3.142 123.069 119.914 0.023 0.000 2.656 86 V HA 0.886 5.006 4.120 -0.000 0.000 0.307 86 V C 0.285 176.412 176.094 0.054 0.000 1.051 86 V CA -0.898 61.426 62.300 0.040 0.000 0.893 86 V CB 1.320 33.178 31.823 0.058 0.000 0.999 86 V HN 1.073 nan 8.190 nan 0.000 0.426 87 E N 2.774 123.004 120.200 0.050 0.000 2.235 87 E HA 0.933 5.283 4.350 -0.000 0.000 0.265 87 E C -0.944 175.688 176.600 0.052 0.000 0.940 87 E CA -0.553 55.877 56.400 0.050 0.000 0.819 87 E CB 2.784 32.506 29.700 0.037 0.000 1.206 87 E HN 0.803 nan 8.360 nan 0.000 0.409 91 R N 0.984 121.525 120.500 0.068 0.000 2.543 91 R HA 0.704 5.044 4.340 -0.000 0.000 0.277 91 R C 0.825 177.189 176.300 0.106 0.000 1.074 91 R CA 0.289 56.458 56.100 0.114 0.000 1.076 91 R CB 0.322 30.763 30.300 0.234 0.000 0.993 91 R HN 1.246 nan 8.270 nan 0.000 0.459 92 G N -0.919 107.946 108.800 0.110 0.000 2.416 92 G HA2 0.681 4.641 3.960 -0.000 0.000 0.329 92 G HA3 0.681 4.641 3.960 -0.000 0.000 0.329 92 G C -0.590 174.398 174.900 0.146 0.000 1.173 92 G CA 0.218 45.374 45.100 0.094 0.000 0.929 92 G HN 1.449 nan 8.290 nan 0.000 0.475 93 V N -0.177 119.807 119.914 0.116 0.000 2.513 93 V HA 0.890 5.010 4.120 -0.000 0.000 0.299 93 V C 0.345 176.488 176.094 0.083 0.000 1.035 93 V CA -0.923 61.449 62.300 0.119 0.000 0.889 93 V CB 1.110 32.984 31.823 0.086 0.000 0.988 93 V HN 1.050 nan 8.190 nan 0.000 0.440 94 K N 5.956 126.415 120.400 0.098 0.000 2.300 94 K HA 0.738 5.058 4.320 -0.000 0.000 0.264 94 K C -0.723 175.914 176.600 0.061 0.000 1.083 94 K CA -0.264 56.061 56.287 0.063 0.000 0.958 94 K CB 0.923 33.467 32.500 0.073 0.000 1.318 94 K HN 0.902 nan 8.250 nan 0.000 0.448 95 L N 2.430 123.649 121.223 -0.006 0.000 2.275 95 L HA 0.730 5.070 4.340 -0.000 0.000 0.288 95 L C 0.300 177.117 176.870 -0.088 0.000 1.046 95 L CA -0.682 54.118 54.840 -0.066 0.000 0.805 95 L CB 1.321 43.208 42.059 -0.286 0.000 1.193 95 L HN 0.897 nan 8.230 nan 0.000 0.426 96 R N 5.376 125.835 120.500 -0.068 0.000 2.514 96 R HA 0.708 5.048 4.340 -0.000 0.000 0.301 96 R C -1.558 174.668 176.300 -0.124 0.000 0.962 96 R CA -0.427 55.620 56.100 -0.088 0.000 0.882 96 R CB 1.338 31.598 30.300 -0.066 0.000 1.143 96 R HN 0.741 nan 8.270 nan 0.000 0.452 97 L N 2.311 123.457 121.223 -0.128 0.000 2.388 97 L HA 0.385 4.725 4.340 -0.000 0.000 0.267 97 L C 0.375 177.170 176.870 -0.124 0.000 0.995 97 L CA -0.663 54.096 54.840 -0.135 0.000 0.864 97 L CB 2.454 44.425 42.059 -0.147 0.000 1.216 97 L HN 0.860 nan 8.230 nan 0.000 0.430 98 T N 3.593 118.066 114.554 -0.135 0.000 3.151 98 T HA 0.382 4.732 4.350 -0.000 0.000 0.332 98 T C 0.022 174.619 174.700 -0.171 0.000 1.245 98 T CA -0.470 61.526 62.100 -0.173 0.000 1.019 98 T CB -0.188 68.548 68.868 -0.219 0.000 1.109 98 T HN 0.169 nan 8.240 nan 0.000 0.621 99 V N 4.538 124.361 119.914 -0.153 0.000 2.775 99 V HA 0.469 4.589 4.120 -0.000 0.000 0.299 99 V C 0.537 176.540 176.094 -0.152 0.000 1.062 99 V CA -0.741 61.476 62.300 -0.138 0.000 1.063 99 V CB 1.320 33.068 31.823 -0.126 0.000 0.994 99 V HN 0.579 nan 8.190 nan 0.000 0.483 100 V N 2.490 122.322 119.914 -0.136 0.000 2.540 100 V HA 0.413 4.533 4.120 -0.000 0.000 0.302 100 V C -0.937 175.088 176.094 -0.115 0.000 1.035 100 V CA -0.526 61.700 62.300 -0.123 0.000 0.873 100 V CB 2.058 33.826 31.823 -0.091 0.000 0.992 100 V HN 1.046 nan 8.190 nan 0.000 0.428 101 D N 4.622 124.967 120.400 -0.092 0.000 2.479 101 D HA 0.710 5.350 4.640 -0.000 0.000 0.247 101 D C 0.268 176.533 176.300 -0.058 0.000 1.119 101 D CA 0.554 54.505 54.000 -0.081 0.000 0.922 101 D CB 1.293 42.051 40.800 -0.071 0.000 1.014 101 D HN 1.048 nan 8.370 nan 0.000 0.510 117 T N 0.191 114.778 114.554 0.057 0.000 2.857 117 T HA 0.045 4.395 4.350 -0.000 0.000 0.266 117 T C 1.898 176.646 174.700 0.080 0.000 1.048 117 T CA 1.744 63.880 62.100 0.060 0.000 1.139 117 T CB -0.412 68.484 68.868 0.047 0.000 0.874 117 T HN 0.429 nan 8.240 nan 0.000 0.455 118 I N 2.305 122.931 120.570 0.094 0.000 2.202 118 I HA -0.092 4.078 4.170 -0.000 0.000 0.242 118 I C 2.421 178.603 176.117 0.108 0.000 1.091 118 I CA 1.175 62.545 61.300 0.117 0.000 1.368 118 I CB -0.334 37.786 38.000 0.201 0.000 1.058 118 I HN 0.357 nan 8.210 nan 0.000 0.410 119 I N -1.448 119.147 120.570 0.041 0.000 2.493 119 I HA -0.193 3.977 4.170 -0.000 0.000 0.254 119 I C 2.524 178.669 176.117 0.048 0.000 1.160 119 I CA 1.240 62.551 61.300 0.018 0.000 1.445 119 I CB -1.634 36.344 38.000 -0.037 0.000 1.086 119 I HN 0.142 nan 8.210 nan 0.000 0.433 120 S N 1.259 116.994 115.700 0.058 0.000 2.351 120 S HA -0.283 4.187 4.470 -0.000 0.000 0.220 120 S C 2.170 176.807 174.600 0.062 0.000 1.035 120 S CA 1.765 59.999 58.200 0.056 0.000 1.031 120 S CB -0.739 62.497 63.200 0.059 0.000 0.928 120 S HN 0.645 nan 8.310 nan 0.000 0.433 121 Y N 2.777 123.064 120.300 -0.021 0.000 2.207 121 Y HA -0.116 4.434 4.550 -0.000 0.000 0.287 121 Y C 1.947 177.794 175.900 -0.089 0.000 1.156 121 Y CA 1.919 59.992 58.100 -0.044 0.000 1.182 121 Y CB -0.435 38.001 38.460 -0.040 0.000 0.979 121 Y HN 0.497 nan 8.280 nan 0.000 0.521 122 I N -2.908 117.706 120.570 0.074 0.000 2.353 122 I HA -0.138 4.032 4.170 -0.000 0.000 0.248 122 I C 1.828 177.741 176.117 -0.340 0.000 1.119 122 I CA 1.747 62.983 61.300 -0.105 0.000 1.417 122 I CB -0.499 37.501 38.000 0.000 0.000 1.078 122 I HN 0.025 nan 8.210 nan 0.000 0.421 123 D N 1.241 121.570 120.400 -0.119 0.000 2.162 123 D HA -0.172 4.468 4.640 -0.000 0.000 0.203 123 D C 2.086 178.376 176.300 -0.017 0.000 0.967 123 D CA 0.997 55.018 54.000 0.034 0.000 0.840 123 D CB -0.034 40.841 40.800 0.125 0.000 0.972 123 D HN 0.491 nan 8.370 nan 0.000 0.482 124 E N 0.311 120.448 120.200 -0.105 0.000 2.097 124 E HA -0.259 4.091 4.350 -0.000 0.000 0.196 124 E C 1.810 178.323 176.600 -0.145 0.000 1.000 124 E CA 1.157 57.486 56.400 -0.118 0.000 0.804 124 E CB 0.214 29.809 29.700 -0.175 0.000 0.740 124 E HN 0.065 nan 8.360 nan 0.000 0.454 125 Q N -0.186 119.420 119.800 -0.324 0.000 2.135 125 Q HA -0.135 4.205 4.340 -0.000 0.000 0.204 125 Q C 1.873 177.815 176.000 -0.096 0.000 0.981 125 Q CA 1.454 57.070 55.803 -0.313 0.000 0.856 125 Q CB -0.503 27.926 28.738 -0.515 0.000 0.902 125 Q HN 0.436 nan 8.270 nan 0.000 0.425 126 F N 0.011 119.965 119.950 0.006 0.000 2.134 126 F HA -0.240 4.287 4.527 -0.000 0.000 0.299 126 F C 2.676 178.593 175.800 0.196 0.000 1.097 126 F CA 1.097 59.186 58.000 0.149 0.000 1.264 126 F CB -0.137 38.937 39.000 0.125 0.000 1.001 126 F HN 0.314 nan 8.300 nan 0.000 0.479 127 E N 0.935 121.305 120.200 0.283 0.000 2.170 127 E HA -0.082 4.268 4.350 -0.000 0.000 0.191 127 E C 2.130 178.838 176.600 0.180 0.000 0.981 127 E CA 1.118 57.635 56.400 0.196 0.000 0.830 127 E CB -1.082 28.685 29.700 0.111 0.000 0.775 127 E HN 0.412 nan 8.360 nan 0.000 0.470 128 R N -0.359 120.223 120.500 0.137 0.000 2.083 128 R HA -0.122 4.218 4.340 -0.000 0.000 0.237 128 R C 2.272 178.694 176.300 0.203 0.000 1.137 128 R CA 1.926 58.107 56.100 0.134 0.000 0.951 128 R CB -1.628 28.703 30.300 0.051 0.000 0.851 128 R HN 0.706 nan 8.270 nan 0.000 0.434 129 Y N 0.177 120.531 120.300 0.090 0.000 2.200 129 Y HA -0.048 4.502 4.550 -0.000 0.000 0.290 129 Y C 2.357 178.335 175.900 0.129 0.000 1.137 129 Y CA 1.799 59.942 58.100 0.072 0.000 1.163 129 Y CB -0.107 38.354 38.460 0.002 0.000 0.988 129 Y HN 0.265 nan 8.280 nan 0.000 0.518 130 L N -0.608 120.799 121.223 0.306 0.000 2.017 130 L HA -0.276 4.064 4.340 -0.000 0.000 0.208 130 L C 2.542 179.451 176.870 0.065 0.000 1.073 130 L CA 2.068 57.030 54.840 0.202 0.000 0.745 130 L CB -0.544 41.641 42.059 0.209 0.000 0.894 130 L HN 0.393 nan 8.230 nan 0.000 0.432 131 H N -0.319 118.762 119.070 0.019 0.000 2.267 131 H HA -0.241 4.315 4.556 -0.000 0.000 0.297 131 H C 1.873 177.163 175.328 -0.064 0.000 1.080 131 H CA 2.442 58.481 56.048 -0.015 0.000 1.278 131 H CB -0.255 29.506 29.762 -0.003 0.000 1.365 131 H HN 0.317 nan 8.280 nan 0.000 0.489 132 D N -0.157 120.055 120.400 -0.312 0.000 2.117 132 D HA -0.146 4.494 4.640 -0.000 0.000 0.197 132 D C 2.207 178.264 176.300 -0.405 0.000 0.987 132 D CA 1.384 55.145 54.000 -0.398 0.000 0.829 132 D CB -0.325 40.353 40.800 -0.204 0.000 0.961 132 D HN 0.657 nan 8.370 nan 0.000 0.460 133 E N -0.031 119.870 120.200 -0.498 0.000 2.077 133 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 133 E C 1.420 177.877 176.600 -0.239 0.000 0.989 133 E CA 0.992 57.115 56.400 -0.462 0.000 0.800 133 E CB 0.003 29.366 29.700 -0.561 0.000 0.746 133 E HN 0.060 nan 8.360 nan 0.000 0.452 134 S N -0.222 115.360 115.700 -0.196 0.000 2.671 134 S HA 0.175 4.645 4.470 -0.000 0.000 0.220 134 S C 0.479 174.988 174.600 -0.151 0.000 0.951 134 S CA 0.100 58.225 58.200 -0.126 0.000 0.932 134 S CB 0.129 63.285 63.200 -0.072 0.000 0.777 134 S HN 0.334 nan 8.310 nan 0.000 0.508 135 G N -0.315 108.347 108.800 -0.229 0.000 2.547 135 G HA2 0.535 4.495 3.960 -0.000 0.000 0.291 135 G HA3 0.535 4.495 3.960 -0.000 0.000 0.291 135 G C 1.208 176.028 174.900 -0.133 0.000 1.211 135 G CA -0.147 44.817 45.100 -0.227 0.000 0.950 135 G HN 0.670 nan 8.290 nan 0.000 0.504 136 L N -0.661 120.505 121.223 -0.094 0.000 2.093 136 L HA 0.262 4.602 4.340 -0.000 0.000 0.208 136 L C 1.691 178.527 176.870 -0.057 0.000 1.085 136 L CA 2.272 57.076 54.840 -0.060 0.000 0.755 136 L CB -2.223 39.813 42.059 -0.038 0.000 0.904 136 L HN 1.086 nan 8.230 nan 0.000 0.435 137 N N -1.070 117.591 118.700 -0.065 0.000 2.471 137 N HA 0.823 5.563 4.740 -0.000 0.000 0.288 137 N C 0.110 175.579 175.510 -0.070 0.000 1.220 137 N CA -0.198 52.821 53.050 -0.053 0.000 0.893 137 N CB 1.062 39.528 38.487 -0.036 0.000 1.256 137 N HN 0.658 nan 8.380 nan 0.000 0.534 142 I N 2.678 123.298 120.570 0.083 0.000 2.493 142 I HA 0.508 4.678 4.170 -0.000 0.000 0.279 142 I C -0.835 175.333 176.117 0.085 0.000 1.045 142 I CA -0.296 61.050 61.300 0.076 0.000 1.106 142 I CB 1.489 39.515 38.000 0.044 0.000 1.216 142 I HN 0.510 nan 8.210 nan 0.000 0.459 143 D N 4.017 124.476 120.400 0.097 0.000 2.317 143 D HA 0.168 4.808 4.640 -0.000 0.000 0.234 143 D C -0.722 175.526 176.300 -0.086 0.000 1.112 143 D CA -0.519 53.504 54.000 0.039 0.000 0.840 143 D CB 0.921 41.653 40.800 -0.112 0.000 1.078 143 D HN 0.597 nan 8.370 nan 0.000 0.486 144 N N 2.561 121.189 118.700 -0.121 0.000 3.271 144 N HA 0.190 4.930 4.740 -0.000 0.000 0.303 144 N C -0.531 174.785 175.510 -0.323 0.000 1.415 144 N CA -0.646 52.286 53.050 -0.197 0.000 1.159 144 N CB 0.342 38.757 38.487 -0.120 0.000 1.432 144 N HN 0.156 nan 8.380 nan 0.000 0.521 145 R N -0.207 120.035 120.500 -0.431 0.000 2.539 145 R HA 0.279 4.619 4.340 -0.000 0.000 0.275 145 R C -0.211 175.687 176.300 -0.669 0.000 1.077 145 R CA -0.528 55.244 56.100 -0.548 0.000 1.097 145 R CB 0.779 30.805 30.300 -0.457 0.000 1.018 145 R HN 0.081 nan 8.270 nan 0.000 0.483 146 V N 5.234 124.852 119.914 -0.495 0.000 2.370 146 V HA -0.023 4.097 4.120 -0.000 0.000 0.257 146 V C 1.145 177.039 176.094 -0.333 0.000 1.064 146 V CA -0.060 62.012 62.300 -0.380 0.000 0.975 146 V CB 0.225 31.945 31.823 -0.172 0.000 1.067 146 V HN 0.774 nan 8.190 nan 0.000 0.485 147 H N 2.285 121.146 119.070 -0.350 0.000 2.422 147 H HA -0.024 4.532 4.556 -0.000 0.000 0.298 147 H C 0.854 176.103 175.328 -0.132 0.000 1.098 147 H CA 1.404 57.251 56.048 -0.335 0.000 1.315 147 H CB 0.364 29.691 29.762 -0.724 0.000 1.382 147 H HN 0.678 nan 8.280 nan 0.000 0.523 148 C N -0.397 118.884 119.300 -0.032 0.000 3.292 148 C HA 0.434 4.894 4.460 -0.000 0.000 0.368 148 C C -0.920 174.147 174.990 0.129 0.000 1.141 148 C CA -1.238 57.847 59.018 0.111 0.000 1.194 148 C CB 0.585 28.471 27.740 0.243 0.000 1.533 148 C HN 0.559 nan 8.230 nan 0.000 0.532 149 C N 5.604 125.049 119.300 0.241 0.000 2.507 149 C HA 0.881 5.341 4.460 -0.000 0.000 0.319 149 C C -1.188 174.132 174.990 0.549 0.000 1.208 149 C CA -0.445 58.749 59.018 0.292 0.000 1.619 149 C CB 0.715 28.610 27.740 0.258 0.000 2.230 149 C HN 0.765 nan 8.230 nan 0.000 0.492 150 F N 4.453 124.510 119.950 0.177 0.000 2.405 150 F HA 0.399 4.926 4.527 -0.000 0.000 0.355 150 F C -0.066 175.837 175.800 0.172 0.000 1.121 150 F CA -0.818 57.258 58.000 0.126 0.000 1.112 150 F CB 0.452 39.531 39.000 0.131 0.000 1.126 150 F HN 0.701 nan 8.300 nan 0.000 0.481 151 Y N 3.093 123.488 120.300 0.159 0.000 2.342 151 Y HA 0.496 5.046 4.550 -0.000 0.000 0.334 151 Y C -1.164 174.729 175.900 -0.011 0.000 1.067 151 Y CA -0.782 57.382 58.100 0.107 0.000 1.128 151 Y CB 0.917 39.410 38.460 0.054 0.000 1.200 151 Y HN 0.388 nan 8.280 nan 0.000 0.464 152 F N 6.827 126.764 119.950 -0.022 0.000 2.332 152 F HA 0.358 4.885 4.527 -0.000 0.000 0.368 152 F C -0.497 175.361 175.800 0.098 0.000 1.110 152 F CA -0.782 57.240 58.000 0.037 0.000 1.087 152 F CB 0.468 39.435 39.000 -0.055 0.000 1.235 152 F HN 0.222 nan 8.300 nan 0.000 0.470 153 I N 2.030 122.736 120.570 0.225 0.000 2.396 153 I HA 0.190 4.360 4.170 -0.000 0.000 0.292 153 I C 0.537 176.712 176.117 0.097 0.000 0.999 153 I CA -0.366 61.037 61.300 0.172 0.000 1.310 153 I CB 1.405 39.464 38.000 0.097 0.000 1.404 153 I HN 0.396 nan 8.210 nan 0.000 0.496 154 S N 6.736 122.472 115.700 0.061 0.000 2.565 154 S HA 0.337 4.807 4.470 -0.000 0.000 0.274 154 S C -1.617 172.954 174.600 -0.049 0.000 1.309 154 S CA -1.063 57.116 58.200 -0.035 0.000 1.043 154 S CB 0.990 64.163 63.200 -0.044 0.000 0.939 154 S HN 0.413 nan 8.310 nan 0.000 0.504 155 P HA 0.074 nan 4.420 nan 0.000 0.239 155 P C -0.388 177.020 177.300 0.180 0.000 1.184 155 P CA 0.579 63.646 63.100 -0.055 0.000 0.760 155 P CB -0.074 31.544 31.700 -0.138 0.000 0.884 156 F N 0.558 120.529 119.950 0.035 0.000 2.753 156 F HA 0.562 5.089 4.527 0.000 0.000 0.314 156 F C 1.159 176.974 175.800 0.025 0.000 1.215 156 F CA -1.401 56.615 58.000 0.026 0.000 1.243 156 F CB -0.098 38.917 39.000 0.026 0.000 1.400 156 F HN -0.233 nan 8.300 nan 0.000 0.548 157 G N -1.320 107.600 108.800 0.200 0.000 2.753 157 G HA2 0.499 4.458 3.960 -0.000 0.000 0.295 157 G HA3 0.499 4.458 3.960 -0.000 0.000 0.295 157 G C -0.758 174.190 174.900 0.080 0.000 1.437 157 G CA -0.256 44.912 45.100 0.115 0.000 1.094 157 G HN 0.593 nan 8.290 nan 0.000 0.540 161 K N 3.938 124.359 120.400 0.035 0.000 2.380 161 K HA 0.375 4.694 4.320 -0.000 0.000 0.267 161 K C -2.312 174.305 176.600 0.028 0.000 0.990 161 K CA -0.494 55.820 56.287 0.046 0.000 0.946 161 K CB -0.499 32.044 32.500 0.072 0.000 0.937 161 K HN 0.492 nan 8.250 nan 0.000 0.491 162 P HA -0.049 nan 4.420 nan 0.000 0.224 162 P C 1.440 178.768 177.300 0.046 0.000 1.157 162 P CA -0.204 62.911 63.100 0.025 0.000 0.799 162 P CB 0.249 31.971 31.700 0.037 0.000 0.809 163 L N 0.843 122.113 121.223 0.079 0.000 2.012 163 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 163 L C 1.154 178.130 176.870 0.176 0.000 1.073 163 L CA 2.359 57.276 54.840 0.128 0.000 0.748 163 L CB -1.423 40.715 42.059 0.131 0.000 0.891 163 L HN -0.034 nan 8.230 nan 0.000 0.431 164 D N -0.334 120.143 120.400 0.128 0.000 2.104 164 D HA -0.161 4.479 4.640 -0.000 0.000 0.194 164 D C 2.338 178.580 176.300 -0.097 0.000 0.994 164 D CA 1.421 55.427 54.000 0.011 0.000 0.830 164 D CB -0.373 40.374 40.800 -0.088 0.000 0.959 164 D HN 0.271 nan 8.370 nan 0.000 0.452 165 V N 1.329 121.183 119.914 -0.101 0.000 2.427 165 V HA -0.193 3.927 4.120 -0.000 0.000 0.248 165 V C 2.489 178.528 176.094 -0.092 0.000 1.051 165 V CA 1.713 63.902 62.300 -0.185 0.000 1.048 165 V CB -0.729 30.904 31.823 -0.316 0.000 0.666 165 V HN 0.193 nan 8.190 nan 0.000 0.456 166 A N -0.596 122.223 122.820 -0.002 0.000 1.898 166 A HA -0.067 4.253 4.320 -0.000 0.000 0.216 166 A C 1.351 179.003 177.584 0.113 0.000 1.181 166 A CA 0.786 52.853 52.037 0.049 0.000 0.620 166 A CB -0.468 18.572 19.000 0.067 0.000 0.819 166 A HN 0.459 nan 8.150 nan 0.000 0.442 170 A N 0.373 123.204 122.820 0.017 0.000 2.016 170 A HA 0.392 4.712 4.320 -0.000 0.000 0.217 170 A C 2.022 179.494 177.584 -0.187 0.000 1.162 170 A CA 1.609 53.582 52.037 -0.107 0.000 0.662 170 A CB -0.174 18.746 19.000 -0.134 0.000 0.812 170 A HN 0.683 nan 8.150 nan 0.000 0.450 171 I N -0.618 119.863 120.570 -0.148 0.000 3.854 171 I HA -0.004 4.166 4.170 -0.000 0.000 0.312 171 I C 1.820 177.920 176.117 -0.028 0.000 1.273 171 I CA 0.423 61.652 61.300 -0.118 0.000 1.298 171 I CB -0.086 37.815 38.000 -0.164 0.000 1.071 171 I HN 0.598 nan 8.210 nan 0.000 0.428 172 H N 0.100 119.200 119.070 0.049 0.000 2.551 172 H HA 0.174 4.730 4.556 -0.000 0.000 0.266 172 H C -0.044 175.343 175.328 0.097 0.000 0.977 172 H CA -0.204 55.900 56.048 0.092 0.000 1.163 172 H CB -0.558 29.251 29.762 0.079 0.000 1.381 172 H HN 0.327 nan 8.280 nan 0.000 0.581 176 N N 4.828 123.665 118.700 0.229 0.000 2.447 176 N HA 0.316 5.056 4.740 -0.000 0.000 0.263 176 N C -0.493 175.168 175.510 0.252 0.000 1.226 176 N CA 0.342 53.549 53.050 0.261 0.000 0.906 176 N CB 1.032 39.621 38.487 0.169 0.000 1.060 176 N HN 0.597 nan 8.380 nan 0.000 0.468 177 I N 1.170 121.908 120.570 0.280 0.000 2.377 177 I HA 0.251 4.421 4.170 -0.000 0.000 0.293 177 I C -0.017 176.226 176.117 0.211 0.000 0.987 177 I CA -1.002 60.453 61.300 0.259 0.000 1.185 177 I CB 1.505 39.644 38.000 0.232 0.000 1.341 177 I HN -0.007 nan 8.210 nan 0.000 0.455 178 V N 7.793 127.817 119.914 0.183 0.000 2.311 178 V HA 0.304 4.424 4.120 -0.000 0.000 0.275 178 V C -2.145 173.928 176.094 -0.035 0.000 1.022 178 V CA -1.671 60.640 62.300 0.018 0.000 0.830 178 V CB 1.124 32.815 31.823 -0.221 0.000 1.012 178 V HN 0.590 nan 8.190 nan 0.000 0.452 179 P HA 0.198 nan 4.420 nan 0.000 0.282 179 P C -0.689 176.515 177.300 -0.160 0.000 1.274 179 P CA 0.105 63.160 63.100 -0.075 0.000 0.770 179 P CB 1.759 33.405 31.700 -0.090 0.000 0.867 180 V N 5.885 125.665 119.914 -0.223 0.000 2.483 180 V HA 0.381 4.501 4.120 -0.000 0.000 0.297 180 V C -0.210 175.758 176.094 -0.210 0.000 1.027 180 V CA -1.247 60.889 62.300 -0.273 0.000 0.855 180 V CB 1.011 32.523 31.823 -0.518 0.000 0.995 180 V HN 0.288 nan 8.190 nan 0.000 0.424 181 I N 6.448 126.971 120.570 -0.078 0.000 2.533 181 I HA 0.485 4.655 4.170 -0.000 0.000 0.284 181 I C 0.909 177.047 176.117 0.034 0.000 1.109 181 I CA 0.198 61.491 61.300 -0.011 0.000 1.412 181 I CB 0.856 38.857 38.000 0.000 0.000 1.396 181 I HN 0.732 nan 8.210 nan 0.000 0.543 182 A N 4.887 127.764 122.820 0.094 0.000 2.354 182 A HA 0.570 4.890 4.320 -0.000 0.000 0.269 182 A C 0.962 178.585 177.584 0.064 0.000 1.109 182 A CA 0.073 52.219 52.037 0.181 0.000 0.800 182 A CB 0.417 19.569 19.000 0.252 0.000 1.045 182 A HN 1.057 nan 8.150 nan 0.000 0.489 183 K N -0.065 120.381 120.400 0.077 0.000 3.257 183 K HA 0.006 4.326 4.320 -0.000 0.000 0.270 183 K C 0.980 177.597 176.600 0.029 0.000 0.984 183 K CA 1.794 58.102 56.287 0.034 0.000 0.739 183 K CB -2.683 29.814 32.500 -0.005 0.000 1.351 183 K HN 2.428 nan 8.250 nan 0.000 0.463 184 A N 0.937 123.782 122.820 0.043 0.000 2.234 184 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 184 A C 2.006 179.607 177.584 0.027 0.000 1.167 184 A CA 1.741 53.799 52.037 0.035 0.000 0.698 184 A CB -0.304 18.723 19.000 0.045 0.000 0.779 184 A HN 1.071 nan 8.150 nan 0.000 0.475 185 D N -1.179 119.243 120.400 0.037 0.000 2.317 185 D HA -0.103 4.537 4.640 -0.000 0.000 0.211 185 D C 1.236 177.555 176.300 0.032 0.000 0.966 185 D CA 1.411 55.432 54.000 0.036 0.000 0.876 185 D CB -0.671 40.178 40.800 0.083 0.000 0.927 185 D HN 0.346 nan 8.370 nan 0.000 0.519 186 T N 1.201 115.782 114.554 0.046 0.000 2.788 186 T HA -0.028 4.322 4.350 -0.000 0.000 0.268 186 T C 1.226 175.961 174.700 0.058 0.000 1.044 186 T CA 0.528 62.667 62.100 0.066 0.000 1.139 186 T CB -0.043 68.869 68.868 0.074 0.000 0.867 186 T HN 0.161 nan 8.240 nan 0.000 0.454 187 L N 1.828 123.076 121.223 0.042 0.000 2.305 187 L HA 0.316 4.656 4.340 -0.000 0.000 0.281 187 L C 0.822 177.700 176.870 0.012 0.000 1.085 187 L CA -0.615 54.246 54.840 0.035 0.000 0.813 187 L CB 0.994 43.074 42.059 0.034 0.000 1.157 187 L HN 0.053 nan 8.230 nan 0.000 0.436 188 T N 2.022 116.577 114.554 0.002 0.000 2.898 188 T HA 0.145 4.495 4.350 -0.000 0.000 0.301 188 T C 1.324 176.026 174.700 0.003 0.000 1.049 188 T CA -0.261 61.835 62.100 -0.007 0.000 1.095 188 T CB 0.546 69.402 68.868 -0.020 0.000 0.976 188 T HN 0.509 nan 8.240 nan 0.000 0.539 189 L N 3.131 124.358 121.223 0.006 0.000 2.079 189 L HA -0.075 4.265 4.340 -0.000 0.000 0.210 189 L C 3.124 180.000 176.870 0.010 0.000 1.081 189 L CA 2.120 56.968 54.840 0.013 0.000 0.752 189 L CB -0.775 41.296 42.059 0.020 0.000 0.896 189 L HN 0.882 nan 8.230 nan 0.000 0.433 190 K N 0.081 120.484 120.400 0.005 0.000 2.103 190 K HA -0.171 4.149 4.320 -0.000 0.000 0.204 190 K C 1.790 178.392 176.600 0.004 0.000 1.052 190 K CA 1.592 57.881 56.287 0.003 0.000 0.945 190 K CB -0.694 31.806 32.500 -0.001 0.000 0.722 190 K HN 0.497 nan 8.250 nan 0.000 0.443 191 E N -0.364 119.839 120.200 0.006 0.000 2.152 191 E HA -0.124 4.226 4.350 -0.000 0.000 0.192 191 E C 2.299 178.908 176.600 0.015 0.000 0.983 191 E CA 0.966 57.374 56.400 0.012 0.000 0.818 191 E CB -0.045 29.666 29.700 0.018 0.000 0.758 191 E HN 0.527 nan 8.360 nan 0.000 0.467 192 R N 1.875 122.383 120.500 0.014 0.000 2.083 192 R HA -0.220 4.120 4.340 -0.000 0.000 0.237 192 R C 2.164 178.468 176.300 0.007 0.000 1.137 192 R CA 2.115 58.224 56.100 0.014 0.000 0.951 192 R CB -0.144 30.166 30.300 0.016 0.000 0.851 192 R HN 0.334 nan 8.270 nan 0.000 0.434 193 E N -1.127 119.076 120.200 0.004 0.000 2.170 193 E HA -0.105 4.245 4.350 -0.000 0.000 0.191 193 E C 2.185 178.782 176.600 -0.005 0.000 0.981 193 E CA 0.889 57.287 56.400 -0.003 0.000 0.830 193 E CB -0.207 29.492 29.700 -0.001 0.000 0.775 193 E HN 0.363 nan 8.360 nan 0.000 0.470 194 R N 1.513 122.013 120.500 -0.000 0.000 2.092 194 R HA 0.051 4.391 4.340 -0.000 0.000 0.231 194 R C 2.213 178.514 176.300 0.000 0.000 1.119 194 R CA 1.391 57.491 56.100 -0.000 0.000 0.970 194 R CB -1.492 28.810 30.300 0.002 0.000 0.864 194 R HN 0.380 nan 8.270 nan 0.000 0.440 195 L N -0.014 121.211 121.223 0.004 0.000 2.109 195 L HA -0.027 4.312 4.340 -0.000 0.000 0.207 195 L C 2.426 179.292 176.870 -0.007 0.000 1.086 195 L CA 1.526 56.370 54.840 0.006 0.000 0.760 195 L CB -0.087 41.983 42.059 0.018 0.000 0.910 195 L HN 0.296 nan 8.230 nan 0.000 0.437 196 K N 0.209 120.600 120.400 -0.015 0.000 2.063 196 K HA -0.220 4.100 4.320 -0.000 0.000 0.208 196 K C 2.353 178.931 176.600 -0.037 0.000 1.048 196 K CA 1.929 58.196 56.287 -0.034 0.000 0.928 196 K CB -0.237 32.239 32.500 -0.040 0.000 0.713 196 K HN 0.395 nan 8.250 nan 0.000 0.442 197 K N 1.659 122.043 120.400 -0.027 0.000 2.103 197 K HA -0.112 4.208 4.320 -0.000 0.000 0.204 197 K C 1.959 178.547 176.600 -0.020 0.000 1.052 197 K CA 1.243 57.515 56.287 -0.026 0.000 0.945 197 K CB -0.445 32.043 32.500 -0.019 0.000 0.722 197 K HN 0.224 nan 8.250 nan 0.000 0.443 198 R N -0.101 120.392 120.500 -0.013 0.000 2.075 198 R HA 0.106 4.446 4.340 -0.000 0.000 0.232 198 R C 2.427 178.722 176.300 -0.008 0.000 1.126 198 R CA 1.558 57.655 56.100 -0.006 0.000 0.963 198 R CB -0.563 29.738 30.300 0.003 0.000 0.858 198 R HN 0.436 nan 8.270 nan 0.000 0.435 199 I N 0.838 121.397 120.570 -0.018 0.000 2.202 199 I HA -0.273 3.897 4.170 -0.000 0.000 0.242 199 I C 2.433 178.529 176.117 -0.035 0.000 1.091 199 I CA 1.210 62.493 61.300 -0.028 0.000 1.368 199 I CB -0.274 37.702 38.000 -0.041 0.000 1.058 199 I HN 0.143 nan 8.210 nan 0.000 0.410 200 L N 0.980 122.176 121.223 -0.044 0.000 2.083 200 L HA -0.265 4.075 4.340 -0.000 0.000 0.209 200 L C 2.687 179.535 176.870 -0.036 0.000 1.083 200 L CA 2.118 56.927 54.840 -0.052 0.000 0.752 200 L CB -0.859 41.163 42.059 -0.061 0.000 0.899 200 L HN 0.420 nan 8.230 nan 0.000 0.433 201 D N -0.862 119.523 120.400 -0.024 0.000 2.149 201 D HA -0.141 4.499 4.640 -0.000 0.000 0.201 201 D C 2.073 178.375 176.300 0.002 0.000 0.972 201 D CA 1.303 55.294 54.000 -0.015 0.000 0.835 201 D CB -0.489 40.304 40.800 -0.012 0.000 0.966 201 D HN 0.564 nan 8.370 nan 0.000 0.476 202 E N 0.025 120.234 120.200 0.016 0.000 2.106 202 E HA 0.041 4.391 4.350 -0.000 0.000 0.192 202 E C 2.054 178.711 176.600 0.094 0.000 0.984 202 E CA 0.861 57.298 56.400 0.062 0.000 0.806 202 E CB -0.611 29.119 29.700 0.049 0.000 0.750 202 E HN 0.708 nan 8.360 nan 0.000 0.458 203 I N 0.361 120.943 120.570 0.020 0.000 2.179 203 I HA -0.243 3.927 4.170 -0.000 0.000 0.242 203 I C 2.834 178.959 176.117 0.013 0.000 1.088 203 I CA 1.969 63.264 61.300 -0.008 0.000 1.357 203 I CB 0.024 37.991 38.000 -0.055 0.000 1.051 203 I HN 0.476 nan 8.210 nan 0.000 0.409 204 E N 0.736 120.936 120.200 -0.000 0.000 2.152 204 E HA -0.276 4.074 4.350 -0.000 0.000 0.192 204 E C 2.011 178.607 176.600 -0.007 0.000 0.983 204 E CA 0.831 57.223 56.400 -0.013 0.000 0.818 204 E CB -0.004 29.680 29.700 -0.027 0.000 0.758 204 E HN 0.407 nan 8.360 nan 0.000 0.467 205 E N -0.629 119.572 120.200 0.000 0.000 2.187 205 E HA -0.199 4.151 4.350 -0.000 0.000 0.199 205 E C -0.009 176.441 176.600 -0.250 0.000 1.004 205 E CA 1.223 57.556 56.400 -0.112 0.000 0.813 205 E CB 0.050 29.679 29.700 -0.119 0.000 0.736 205 E HN 0.349 nan 8.360 nan 0.000 0.468 209 K N 6.954 127.079 120.400 -0.457 0.000 2.285 209 K HA 0.532 4.852 4.320 -0.000 0.000 0.286 209 K C -0.414 176.117 176.600 -0.114 0.000 1.072 209 K CA -0.267 55.928 56.287 -0.153 0.000 0.913 209 K CB 1.525 34.058 32.500 0.056 0.000 1.067 209 K HN 0.391 nan 8.250 nan 0.000 0.479 210 I N 2.163 122.710 120.570 -0.039 0.000 3.204 210 I HA 0.274 4.444 4.170 -0.000 0.000 0.313 210 I C -0.714 175.463 176.117 0.099 0.000 1.082 210 I CA -1.092 60.228 61.300 0.034 0.000 1.033 210 I CB 1.041 39.036 38.000 -0.008 0.000 1.304 210 I HN 0.622 nan 8.210 nan 0.000 0.536 211 Y N 3.019 123.345 120.300 0.044 0.000 2.587 211 Y HA 0.238 4.788 4.550 -0.000 0.000 0.344 211 Y C 0.454 176.363 175.900 0.015 0.000 1.061 211 Y CA 0.051 58.185 58.100 0.056 0.000 1.370 211 Y CB -0.641 37.870 38.460 0.086 0.000 1.163 211 Y HN 0.597 nan 8.280 nan 0.000 0.527 212 H N 6.827 125.553 119.070 -0.573 0.000 3.086 212 H HA 0.303 4.859 4.556 -0.000 0.000 0.265 212 H C -0.527 174.309 175.328 -0.821 0.000 1.092 212 H CA -0.455 55.265 56.048 -0.547 0.000 1.487 212 H CB 0.094 29.686 29.762 -0.285 0.000 1.514 212 H HN 0.925 nan 8.280 nan 0.000 0.497 213 L N 6.556 127.439 121.223 -0.567 0.000 2.385 213 L HA 0.233 4.573 4.340 -0.000 0.000 0.281 213 L C -1.326 175.443 176.870 -0.169 0.000 1.106 213 L CA -1.562 53.053 54.840 -0.376 0.000 0.856 213 L CB 1.103 43.057 42.059 -0.176 0.000 1.186 213 L HN 0.744 nan 8.230 nan 0.000 0.453 228 T N -0.566 114.014 114.554 0.042 0.000 3.113 228 T HA -0.059 4.291 4.350 -0.000 0.000 0.263 228 T C 1.955 176.685 174.700 0.050 0.000 1.143 228 T CA 1.628 63.767 62.100 0.066 0.000 1.090 228 T CB 0.012 68.934 68.868 0.090 0.000 0.922 228 T HN 0.487 nan 8.240 nan 0.000 0.521 229 R N 0.797 121.316 120.500 0.032 0.000 2.091 229 R HA 0.068 4.408 4.340 -0.000 0.000 0.238 229 R C 2.253 178.564 176.300 0.019 0.000 1.136 229 R CA 1.892 58.004 56.100 0.020 0.000 0.959 229 R CB -1.444 28.865 30.300 0.014 0.000 0.856 229 R HN 0.483 nan 8.270 nan 0.000 0.437 230 L N -0.187 121.051 121.223 0.026 0.000 2.179 230 L HA 0.158 4.498 4.340 -0.000 0.000 0.208 230 L C 2.308 179.205 176.870 0.044 0.000 1.096 230 L CA 1.150 56.007 54.840 0.028 0.000 0.779 230 L CB -0.281 41.795 42.059 0.029 0.000 0.922 230 L HN 0.326 nan 8.230 nan 0.000 0.443 231 L N 0.211 121.472 121.223 0.064 0.000 2.083 231 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 231 L C 2.900 179.803 176.870 0.055 0.000 1.083 231 L CA 2.358 57.267 54.840 0.115 0.000 0.752 231 L CB -1.248 40.893 42.059 0.138 0.000 0.899 231 L HN 0.301 nan 8.230 nan 0.000 0.433 232 K N -0.240 120.167 120.400 0.011 0.000 2.063 232 K HA -0.091 4.229 4.320 -0.000 0.000 0.208 232 K C 2.233 178.787 176.600 -0.075 0.000 1.048 232 K CA 1.703 57.965 56.287 -0.042 0.000 0.928 232 K CB -1.546 30.935 32.500 -0.031 0.000 0.713 232 K HN 0.457 nan 8.250 nan 0.000 0.442 233 A N 0.845 123.638 122.820 -0.046 0.000 1.930 233 A HA -0.016 4.304 4.320 -0.000 0.000 0.217 233 A C 2.560 180.097 177.584 -0.077 0.000 1.175 233 A CA 2.002 54.006 52.037 -0.054 0.000 0.627 233 A CB -0.344 18.641 19.000 -0.025 0.000 0.815 233 A HN 0.482 nan 8.150 nan 0.000 0.443 234 S N -0.572 115.092 115.700 -0.059 0.000 2.489 234 S HA 0.107 4.577 4.470 -0.000 0.000 0.228 234 S C 0.838 175.275 174.600 -0.272 0.000 0.995 234 S CA -0.047 58.122 58.200 -0.051 0.000 0.934 234 S CB -0.227 63.044 63.200 0.118 0.000 0.771 234 S HN 0.579 nan 8.310 nan 0.000 0.522 235 I N 4.627 124.886 120.570 -0.517 0.000 2.496 235 I HA 0.225 4.395 4.170 -0.000 0.000 0.285 235 I C -2.558 173.301 176.117 -0.429 0.000 1.080 235 I CA -2.194 58.580 61.300 -0.877 0.000 1.404 235 I CB 1.140 38.633 38.000 -0.845 0.000 1.403 235 I HN -0.030 nan 8.210 nan 0.000 0.539 236 P HA 0.171 nan 4.420 nan 0.000 0.275 236 P C -1.063 175.994 177.300 -0.405 0.000 1.227 236 P CA 0.027 62.880 63.100 -0.413 0.000 0.781 236 P CB 0.324 31.895 31.700 -0.215 0.000 0.906 237 F N 0.636 120.516 119.950 -0.117 0.000 2.429 237 F HA 0.231 4.758 4.527 0.000 0.000 0.348 237 F C 1.308 177.056 175.800 -0.085 0.000 1.109 237 F CA 0.068 58.006 58.000 -0.102 0.000 1.232 237 F CB 0.368 39.286 39.000 -0.136 0.000 1.157 237 F HN 0.218 nan 8.300 nan 0.000 0.564 238 S N 2.249 118.044 115.700 0.159 0.000 2.594 238 S HA 0.677 5.147 4.470 -0.000 0.000 0.322 238 S C -0.668 173.998 174.600 0.111 0.000 1.085 238 S CA -0.826 57.427 58.200 0.089 0.000 1.116 238 S CB 0.422 63.657 63.200 0.059 0.000 0.979 238 S HN 0.590 nan 8.310 nan 0.000 0.465 239 V N 0.635 120.615 119.914 0.110 0.000 2.834 239 V HA 0.882 5.002 4.120 -0.000 0.000 0.313 239 V C -0.423 175.731 176.094 0.101 0.000 1.060 239 V CA -0.872 61.512 62.300 0.140 0.000 0.989 239 V CB 1.521 33.453 31.823 0.181 0.000 1.041 239 V HN 0.626 nan 8.190 nan 0.000 0.459 240 V N 2.625 122.584 119.914 0.076 0.000 2.443 240 V HA 0.664 4.784 4.120 -0.000 0.000 0.272 240 V C 0.654 176.702 176.094 -0.078 0.000 1.002 240 V CA 0.147 62.458 62.300 0.019 0.000 0.840 240 V CB 0.869 32.708 31.823 0.027 0.000 1.042 240 V HN 1.284 nan 8.190 nan 0.000 0.446 241 G N 2.434 111.173 108.800 -0.102 0.000 2.338 241 G HA2 0.622 4.582 3.960 -0.000 0.000 0.298 241 G HA3 0.622 4.582 3.960 -0.000 0.000 0.298 241 G C -0.199 174.617 174.900 -0.139 0.000 1.140 241 G CA -0.060 44.918 45.100 -0.203 0.000 0.860 241 G HN 0.853 nan 8.290 nan 0.000 0.470 242 S N 0.517 116.121 115.700 -0.160 0.000 2.541 242 S HA 0.408 4.878 4.470 -0.000 0.000 0.271 242 S C -0.203 174.337 174.600 -0.100 0.000 1.133 242 S CA -0.888 57.247 58.200 -0.109 0.000 0.876 242 S CB 2.138 65.284 63.200 -0.089 0.000 1.105 242 S HN 0.463 nan 8.310 nan 0.000 0.470 243 N N 1.225 119.879 118.700 -0.076 0.000 2.177 243 N HA 0.212 4.952 4.740 -0.000 0.000 0.218 243 N C -0.046 175.435 175.510 -0.048 0.000 1.182 243 N CA -0.173 52.843 53.050 -0.056 0.000 0.882 243 N CB 0.375 38.835 38.487 -0.046 0.000 1.052 243 N HN 0.604 nan 8.380 nan 0.000 0.519 244 Q N 0.238 120.003 119.800 -0.057 0.000 2.222 244 Q HA 0.418 4.758 4.340 -0.000 0.000 0.211 244 Q C -0.293 175.678 176.000 -0.048 0.000 1.013 244 Q CA -0.403 55.367 55.803 -0.055 0.000 0.993 244 Q CB 1.584 30.279 28.738 -0.072 0.000 1.151 244 Q HN 0.301 nan 8.270 nan 0.000 0.544 245 L N -1.583 119.614 121.223 -0.044 0.000 2.580 245 L HA 0.610 4.950 4.340 -0.000 0.000 0.266 245 L C -1.142 175.708 176.870 -0.033 0.000 0.955 245 L CA -0.715 54.105 54.840 -0.032 0.000 0.886 245 L CB 1.136 43.183 42.059 -0.021 0.000 1.263 245 L HN 0.321 nan 8.230 nan 0.000 0.406 246 I N 0.573 121.124 120.570 -0.032 0.000 3.042 246 I HA 0.500 4.670 4.170 -0.000 0.000 0.310 246 I C 0.533 176.639 176.117 -0.018 0.000 1.117 246 I CA -0.562 60.719 61.300 -0.033 0.000 1.003 246 I CB 2.059 40.027 38.000 -0.052 0.000 1.228 246 I HN 0.780 nan 8.210 nan 0.000 0.443 254 R N 3.156 123.666 120.500 0.016 0.000 2.585 254 R HA 0.585 4.925 4.340 -0.000 0.000 0.275 254 R C 0.775 177.077 176.300 0.003 0.000 1.018 254 R CA 1.178 57.276 56.100 -0.003 0.000 1.072 254 R CB 0.878 31.167 30.300 -0.019 0.000 0.953 254 R HN 1.678 nan 8.270 nan 0.000 0.419 255 G N 1.365 110.154 108.800 -0.018 0.000 2.335 255 G HA2 0.261 4.221 3.960 -0.000 0.000 0.291 255 G HA3 0.261 4.221 3.960 -0.000 0.000 0.291 255 G C -1.428 173.439 174.900 -0.055 0.000 1.261 255 G CA -0.966 44.126 45.100 -0.013 0.000 0.871 255 G HN 0.453 nan 8.290 nan 0.000 0.491 256 R N -0.791 119.671 120.500 -0.063 0.000 2.832 256 R HA 0.676 5.016 4.340 -0.000 0.000 0.271 256 R C -0.861 175.292 176.300 -0.245 0.000 0.996 256 R CA -0.857 55.136 56.100 -0.178 0.000 0.977 256 R CB 2.094 32.274 30.300 -0.199 0.000 1.168 256 R HN 0.297 nan 8.270 nan 0.000 0.482 257 L N 3.886 124.869 121.223 -0.400 0.000 2.301 257 L HA 0.409 4.749 4.340 -0.000 0.000 0.278 257 L C -1.400 175.094 176.870 -0.626 0.000 1.022 257 L CA -0.367 54.248 54.840 -0.373 0.000 0.854 257 L CB 0.398 42.306 42.059 -0.251 0.000 1.226 257 L HN 0.641 nan 8.230 nan 0.000 0.429 258 Y N 4.795 124.834 120.300 -0.435 0.000 2.419 258 Y HA 0.401 4.951 4.550 0.000 0.000 0.328 258 Y C -1.342 174.084 175.900 -0.790 0.000 1.162 258 Y CA -1.928 55.660 58.100 -0.853 0.000 1.174 258 Y CB 0.584 38.115 38.460 -1.549 0.000 1.228 258 Y HN 0.413 nan 8.280 nan 0.000 0.473 259 P HA -0.044 nan 4.420 nan 0.000 0.245 259 P C 0.332 177.606 177.300 -0.043 0.000 1.206 259 P CA 0.883 63.859 63.100 -0.206 0.000 0.781 259 P CB -0.025 31.646 31.700 -0.048 0.000 0.994 260 W N 0.040 121.402 121.300 0.104 0.000 2.872 260 W HA 0.569 5.229 4.660 0.000 0.000 0.266 260 W C 0.391 176.953 176.519 0.073 0.000 1.276 260 W CA 0.527 57.912 57.345 0.067 0.000 1.471 260 W CB -0.367 29.117 29.460 0.039 0.000 1.071 260 W HN -0.026 nan 8.180 nan 0.000 0.619 261 G N -0.124 108.621 108.800 -0.090 0.000 2.441 261 G HA2 0.403 4.363 3.960 -0.000 0.000 0.294 261 G HA3 0.403 4.363 3.960 -0.000 0.000 0.294 261 G C -2.115 172.775 174.900 -0.016 0.000 1.393 261 G CA -0.520 44.614 45.100 0.057 0.000 0.796 261 G HN 0.230 nan 8.290 nan 0.000 0.494 262 V N 0.414 120.371 119.914 0.072 0.000 2.409 262 V HA 0.634 4.754 4.120 -0.000 0.000 0.291 262 V C -0.523 175.667 176.094 0.161 0.000 1.020 262 V CA -0.650 61.692 62.300 0.070 0.000 0.848 262 V CB 1.433 33.277 31.823 0.034 0.000 0.990 262 V HN 0.778 nan 8.190 nan 0.000 0.430 263 V N 6.452 126.458 119.914 0.154 0.000 2.353 263 V HA 0.386 4.506 4.120 -0.000 0.000 0.264 263 V C 0.420 176.608 176.094 0.157 0.000 1.049 263 V CA -0.442 61.948 62.300 0.150 0.000 0.896 263 V CB 0.773 32.672 31.823 0.127 0.000 1.025 263 V HN 0.919 nan 8.190 nan 0.000 0.475 264 E N 3.180 123.592 120.200 0.354 0.000 2.290 264 E HA 0.286 4.636 4.350 -0.000 0.000 0.277 264 E C -0.322 176.408 176.600 0.218 0.000 1.035 264 E CA -0.424 56.144 56.400 0.279 0.000 0.873 264 E CB 1.427 31.301 29.700 0.290 0.000 1.029 264 E HN 0.577 nan 8.360 nan 0.000 0.419 265 V N 4.572 124.561 119.914 0.126 0.000 2.788 265 V HA -0.143 3.977 4.120 -0.000 0.000 0.307 265 V C 0.969 177.201 176.094 0.230 0.000 1.069 265 V CA 1.212 63.591 62.300 0.132 0.000 1.173 265 V CB 0.220 32.048 31.823 0.008 0.000 0.925 265 V HN 1.060 nan 8.190 nan 0.000 0.492 266 E N 2.153 122.550 120.200 0.328 0.000 2.957 266 E HA -0.291 4.059 4.350 -0.000 0.000 0.287 266 E C 0.388 177.068 176.600 0.133 0.000 0.976 266 E CA 1.216 57.767 56.400 0.253 0.000 0.907 266 E CB -1.680 28.188 29.700 0.281 0.000 1.456 266 E HN 0.797 nan 8.360 nan 0.000 0.421 267 N N 0.436 119.237 118.700 0.169 0.000 2.227 267 N HA 0.145 4.885 4.740 -0.000 0.000 0.196 267 N C -1.617 173.953 175.510 0.100 0.000 1.142 267 N CA 0.122 53.243 53.050 0.118 0.000 0.887 267 N CB 0.027 38.626 38.487 0.187 0.000 1.022 267 N HN 0.160 nan 8.380 nan 0.000 0.500 271 N N -0.046 118.734 118.700 0.133 0.000 2.354 271 N HA 0.167 4.907 4.740 -0.000 0.000 0.253 271 N C 0.404 175.985 175.510 0.118 0.000 1.096 271 N CA 0.682 53.786 53.050 0.091 0.000 0.820 271 N CB 0.779 39.355 38.487 0.149 0.000 1.610 271 N HN 0.206 nan 8.380 nan 0.000 0.501 272 D N -2.342 118.128 120.400 0.116 0.000 3.041 272 D HA -0.146 4.494 4.640 -0.000 0.000 0.220 272 D C 0.310 176.649 176.300 0.065 0.000 1.157 272 D CA 0.923 54.979 54.000 0.094 0.000 0.876 272 D CB -1.776 39.111 40.800 0.146 0.000 1.107 272 D HN 0.624 nan 8.370 nan 0.000 0.422 273 F N 0.033 119.955 119.950 -0.047 0.000 2.387 273 F HA 0.276 4.803 4.527 -0.000 0.000 0.294 273 F C 1.561 177.270 175.800 -0.152 0.000 1.093 273 F CA 0.538 58.486 58.000 -0.088 0.000 1.420 273 F CB -0.208 38.771 39.000 -0.035 0.000 1.086 273 F HN 0.128 nan 8.300 nan 0.000 0.531 274 L N 0.856 121.827 121.223 -0.420 0.000 2.093 274 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 274 L C 2.866 179.449 176.870 -0.479 0.000 1.085 274 L CA 1.724 56.245 54.840 -0.532 0.000 0.755 274 L CB -0.942 40.975 42.059 -0.236 0.000 0.904 274 L HN 0.266 nan 8.230 nan 0.000 0.435 275 K N 0.186 120.354 120.400 -0.387 0.000 2.026 275 K HA -0.185 4.135 4.320 -0.000 0.000 0.208 275 K C 1.890 177.992 176.600 -0.831 0.000 1.048 275 K CA 1.580 57.620 56.287 -0.413 0.000 0.929 275 K CB -1.084 31.306 32.500 -0.183 0.000 0.713 275 K HN 0.321 nan 8.250 nan 0.000 0.439 276 L N 0.010 120.510 121.223 -1.205 0.000 2.046 276 L HA -0.177 4.162 4.340 -0.000 0.000 0.208 276 L C 2.993 179.481 176.870 -0.637 0.000 1.077 276 L CA 1.739 55.848 54.840 -1.217 0.000 0.747 276 L CB -0.201 41.355 42.059 -0.839 0.000 0.896 276 L HN 0.558 nan 8.230 nan 0.000 0.432 277 R N -0.005 120.088 120.500 -0.677 0.000 2.080 277 R HA -0.149 4.191 4.340 -0.000 0.000 0.236 277 R C 1.225 177.288 176.300 -0.395 0.000 1.137 277 R CA 1.780 57.522 56.100 -0.597 0.000 0.943 277 R CB -0.604 29.145 30.300 -0.920 0.000 0.846 277 R HN 0.513 nan 8.270 nan 0.000 0.431 281 I N -0.074 120.414 120.570 -0.136 0.000 2.353 281 I HA -0.119 4.051 4.170 -0.000 0.000 0.248 281 I C 2.265 178.294 176.117 -0.146 0.000 1.119 281 I CA 1.901 63.100 61.300 -0.168 0.000 1.417 281 I CB -1.496 36.413 38.000 -0.152 0.000 1.078 281 I HN 0.353 nan 8.210 nan 0.000 0.421 282 T N 0.363 114.865 114.554 -0.087 0.000 2.951 282 T HA -0.059 4.291 4.350 -0.000 0.000 0.268 282 T C 0.953 175.516 174.700 -0.228 0.000 1.073 282 T CA 1.006 63.035 62.100 -0.118 0.000 1.134 282 T CB -0.069 68.769 68.868 -0.051 0.000 0.884 282 T HN 0.300 nan 8.240 nan 0.000 0.479 286 D N 1.265 121.780 120.400 0.192 0.000 2.221 286 D HA -0.092 4.548 4.640 -0.000 0.000 0.204 286 D C 1.560 177.972 176.300 0.187 0.000 0.982 286 D CA 1.037 55.153 54.000 0.193 0.000 0.857 286 D CB 0.160 41.117 40.800 0.262 0.000 0.934 286 D HN 0.366 nan 8.370 nan 0.000 0.475 287 L N 0.317 121.604 121.223 0.108 0.000 2.012 287 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 287 L C 2.459 179.343 176.870 0.023 0.000 1.073 287 L CA 1.451 56.226 54.840 -0.108 0.000 0.748 287 L CB -0.105 41.860 42.059 -0.156 0.000 0.891 287 L HN 0.036 nan 8.230 nan 0.000 0.431 288 Q N -1.244 118.600 119.800 0.073 0.000 2.187 288 Q HA -0.158 4.182 4.340 -0.000 0.000 0.199 288 Q C 2.117 178.195 176.000 0.130 0.000 0.957 288 Q CA 0.684 56.543 55.803 0.093 0.000 0.857 288 Q CB 0.093 28.886 28.738 0.092 0.000 0.929 288 Q HN 0.360 nan 8.270 nan 0.000 0.453 289 E N 0.258 120.559 120.200 0.169 0.000 2.058 289 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 289 E C 2.153 178.870 176.600 0.196 0.000 0.997 289 E CA 1.094 57.614 56.400 0.200 0.000 0.801 289 E CB -0.167 29.706 29.700 0.288 0.000 0.746 289 E HN 0.162 nan 8.360 nan 0.000 0.450 290 V N 0.648 120.692 119.914 0.216 0.000 2.295 290 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 290 V C 2.508 178.739 176.094 0.229 0.000 1.049 290 V CA 2.127 64.575 62.300 0.248 0.000 1.024 290 V CB -0.805 31.186 31.823 0.279 0.000 0.648 290 V HN 0.273 nan 8.190 nan 0.000 0.447 291 T N -0.641 114.016 114.554 0.172 0.000 2.777 291 T HA -0.193 4.157 4.350 -0.000 0.000 0.266 291 T C 1.937 176.730 174.700 0.155 0.000 1.040 291 T CA 1.897 64.072 62.100 0.124 0.000 1.141 291 T CB -0.047 68.859 68.868 0.064 0.000 0.868 291 T HN 0.661 nan 8.240 nan 0.000 0.444 292 Q N -0.092 119.786 119.800 0.130 0.000 2.178 292 Q HA 0.086 4.426 4.340 -0.000 0.000 0.195 292 Q C 1.991 178.039 176.000 0.081 0.000 0.960 292 Q CA 1.040 56.907 55.803 0.106 0.000 0.843 292 Q CB -0.058 28.733 28.738 0.089 0.000 0.927 292 Q HN 0.309 nan 8.270 nan 0.000 0.487 293 D N 0.390 120.842 120.400 0.086 0.000 2.197 293 D HA -0.010 4.630 4.640 -0.000 0.000 0.212 293 D C 1.744 178.057 176.300 0.021 0.000 0.963 293 D CA 0.781 54.815 54.000 0.057 0.000 0.864 293 D CB 0.185 41.035 40.800 0.083 0.000 1.009 293 D HN 0.098 nan 8.370 nan 0.000 0.479 294 L N -0.749 120.508 121.223 0.057 0.000 2.102 294 L HA 0.003 4.343 4.340 -0.000 0.000 0.202 294 L C 2.442 179.118 176.870 -0.324 0.000 1.076 294 L CA 0.946 55.780 54.840 -0.010 0.000 0.761 294 L CB -0.604 41.583 42.059 0.214 0.000 0.921 294 L HN 0.169 nan 8.230 nan 0.000 0.444 295 H N -0.961 117.922 119.070 -0.312 0.000 2.389 295 H HA -0.222 4.334 4.556 0.000 0.000 0.299 295 H C 2.331 177.490 175.328 -0.282 0.000 1.081 295 H CA 2.125 57.889 56.048 -0.474 0.000 1.345 295 H CB -0.272 29.464 29.762 -0.043 0.000 1.393 295 H HN 0.345 nan 8.280 nan 0.000 0.520 296 Y N 0.652 120.835 120.300 -0.194 0.000 2.128 296 Y HA -0.147 4.403 4.550 -0.000 0.000 0.284 296 Y C 2.424 178.173 175.900 -0.252 0.000 1.154 296 Y CA 1.900 59.886 58.100 -0.190 0.000 1.149 296 Y CB -1.002 37.433 38.460 -0.041 0.000 0.976 296 Y HN 0.467 nan 8.280 nan 0.000 0.505 297 E N -0.519 119.548 120.200 -0.222 0.000 2.106 297 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 297 E C 2.193 178.643 176.600 -0.250 0.000 0.984 297 E CA 0.774 57.058 56.400 -0.194 0.000 0.806 297 E CB -0.336 29.287 29.700 -0.129 0.000 0.750 297 E HN 0.771 nan 8.360 nan 0.000 0.458 298 N N 0.267 118.726 118.700 -0.402 0.000 2.061 298 N HA -0.257 4.483 4.740 -0.000 0.000 0.193 298 N C 1.986 177.318 175.510 -0.296 0.000 1.030 298 N CA 1.968 54.784 53.050 -0.389 0.000 0.856 298 N CB -0.232 37.874 38.487 -0.635 0.000 1.023 298 N HN 0.193 nan 8.380 nan 0.000 0.424 299 F N 0.691 120.403 119.950 -0.397 0.000 2.146 299 F HA 0.011 4.538 4.527 -0.000 0.000 0.298 299 F C 3.108 178.810 175.800 -0.164 0.000 1.096 299 F CA 1.951 59.780 58.000 -0.286 0.000 1.275 299 F CB -1.554 37.227 39.000 -0.364 0.000 1.008 299 F HN 0.431 nan 8.300 nan 0.000 0.480 300 R N -0.336 120.072 120.500 -0.154 0.000 2.075 300 R HA -0.046 4.294 4.340 -0.000 0.000 0.232 300 R C 2.494 178.745 176.300 -0.080 0.000 1.126 300 R CA 1.678 57.721 56.100 -0.094 0.000 0.963 300 R CB -1.800 28.452 30.300 -0.081 0.000 0.858 300 R HN 0.549 nan 8.270 nan 0.000 0.435 301 S N -0.172 115.470 115.700 -0.096 0.000 2.368 301 S HA -0.126 4.344 4.470 -0.000 0.000 0.224 301 S C 2.033 176.597 174.600 -0.059 0.000 1.029 301 S CA 1.243 59.399 58.200 -0.075 0.000 0.988 301 S CB -0.130 63.019 63.200 -0.085 0.000 0.838 301 S HN 0.693 nan 8.310 nan 0.000 0.462 302 E N 0.732 120.891 120.200 -0.068 0.000 2.230 302 E HA -0.047 4.303 4.350 -0.000 0.000 0.192 302 E C 2.439 179.020 176.600 -0.032 0.000 0.987 302 E CA 0.729 57.104 56.400 -0.042 0.000 0.841 302 E CB -0.092 29.587 29.700 -0.034 0.000 0.783 302 E HN 0.479 nan 8.360 nan 0.000 0.481 303 R N 0.855 121.331 120.500 -0.041 0.000 2.096 303 R HA -0.017 4.323 4.340 -0.000 0.000 0.235 303 R C 1.875 178.162 176.300 -0.023 0.000 1.127 303 R CA 1.217 57.300 56.100 -0.029 0.000 0.968 303 R CB -1.299 28.981 30.300 -0.034 0.000 0.861 303 R HN 0.089 nan 8.270 nan 0.000 0.440 304 L N 0.000 121.207 121.223 -0.027 0.000 2.949 304 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 304 L CA 0.000 54.828 54.840 -0.021 0.000 0.813 304 L CB 0.000 42.045 42.059 -0.023 0.000 0.961 304 L HN 0.000 nan 8.230 nan 0.000 0.502