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 2oqj_1_J DATA FIRST_RESID 2 DATA SEQUENCE VVMTQSPSTL SASVGDTITI TcRASQSIET WLAWYQQKPG KAPKLLIYKA DATA SEQUENCE STLKTGVPSR FSGSGSGTEF TLTISGLQFD DFATYHcQHY AGYSATFGQG DATA SEQUENCE TRVEIKRTVA APSVFIFPPS DEQLKSGTAS VVcLLNNFYP REAKVQWKVD DATA SEQUENCE NALQSGNSQE SVTEQDSKDS TYSLSSTLTL SKADYEKHKV YAcEVTHQGL DATA SEQUENCE SSPVTKSFNR G 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.108 176.094 0.023 0.000 1.182 2 V CA 0.000 62.308 62.300 0.013 0.000 1.235 2 V CB 0.000 31.835 31.823 0.020 0.000 1.184 3 V N 5.334 125.254 119.914 0.011 0.000 2.495 3 V HA 0.645 4.765 4.120 -0.001 0.000 0.298 3 V C -0.224 175.883 176.094 0.022 0.000 1.031 3 V CA -0.572 61.744 62.300 0.026 0.000 0.871 3 V CB 2.078 33.919 31.823 0.030 0.000 0.988 3 V HN 0.800 nan 8.190 nan 0.000 0.432 4 M N 3.519 123.141 119.600 0.036 0.000 2.149 4 M HA 0.434 4.914 4.480 -0.001 0.000 0.342 4 M C -0.196 176.143 176.300 0.066 0.000 1.068 4 M CA -0.273 55.049 55.300 0.037 0.000 0.991 4 M CB 1.008 33.623 32.600 0.025 0.000 1.596 4 M HN 0.550 nan 8.290 nan 0.000 0.439 5 T N 3.203 117.800 114.554 0.073 0.000 2.756 5 T HA 0.446 4.796 4.350 -0.001 0.000 0.290 5 T C -0.159 174.612 174.700 0.118 0.000 0.985 5 T CA -0.534 61.619 62.100 0.089 0.000 0.955 5 T CB 1.528 70.442 68.868 0.076 0.000 0.930 5 T HN 0.538 nan 8.240 nan 0.000 0.451 6 Q N 1.909 121.789 119.800 0.135 0.000 2.293 6 Q HA 0.614 4.953 4.340 -0.001 0.000 0.261 6 Q C -1.092 175.003 176.000 0.160 0.000 0.960 6 Q CA -0.527 55.384 55.803 0.179 0.000 0.882 6 Q CB 1.086 29.949 28.738 0.208 0.000 1.275 6 Q HN 0.622 nan 8.270 nan 0.000 0.445 7 S N 4.557 120.358 115.700 0.170 0.000 2.571 7 S HA 0.597 5.066 4.470 -0.001 0.000 0.284 7 S C -2.577 172.094 174.600 0.120 0.000 1.128 7 S CA -0.990 57.286 58.200 0.127 0.000 0.970 7 S CB 1.834 65.096 63.200 0.103 0.000 1.039 7 S HN 0.543 nan 8.310 nan 0.000 0.485 8 P HA 0.483 nan 4.420 nan 0.000 0.301 8 P C 0.332 177.692 177.300 0.101 0.000 1.309 8 P CA -0.615 62.538 63.100 0.089 0.000 0.782 8 P CB 0.749 32.491 31.700 0.070 0.000 1.282 9 S N -1.427 114.325 115.700 0.086 0.000 2.368 9 S HA 0.007 4.476 4.470 -0.001 0.000 0.224 9 S C 0.594 175.247 174.600 0.087 0.000 1.029 9 S CA 1.274 59.525 58.200 0.086 0.000 0.988 9 S CB -0.474 62.765 63.200 0.065 0.000 0.838 9 S HN 0.592 nan 8.310 nan 0.000 0.462 10 T N 1.360 115.960 114.554 0.077 0.000 2.848 10 T HA 0.602 4.951 4.350 -0.001 0.000 0.285 10 T C -1.078 173.680 174.700 0.095 0.000 0.995 10 T CA -0.392 61.758 62.100 0.084 0.000 0.970 10 T CB 2.029 70.928 68.868 0.052 0.000 0.976 10 T HN 0.093 nan 8.240 nan 0.000 0.441 11 L N 2.546 123.844 121.223 0.126 0.000 2.372 11 L HA 0.554 4.894 4.340 -0.001 0.000 0.273 11 L C -0.456 176.517 176.870 0.173 0.000 0.989 11 L CA -0.364 54.550 54.840 0.124 0.000 0.841 11 L CB 1.297 43.417 42.059 0.101 0.000 1.225 11 L HN 0.593 nan 8.230 nan 0.000 0.414 12 S N 3.807 119.607 115.700 0.166 0.000 2.452 12 S HA 0.831 5.301 4.470 -0.001 0.000 0.284 12 S C -0.038 174.671 174.600 0.182 0.000 1.171 12 S CA -0.327 58.002 58.200 0.215 0.000 1.064 12 S CB 1.397 64.739 63.200 0.238 0.000 0.967 12 S HN 0.749 nan 8.310 nan 0.000 0.484 13 A N 2.956 125.916 122.820 0.234 0.000 2.552 13 A HA 0.914 5.234 4.320 -0.001 0.000 0.288 13 A C -0.661 177.049 177.584 0.210 0.000 1.193 13 A CA -0.769 51.386 52.037 0.197 0.000 0.713 13 A CB 1.379 20.482 19.000 0.172 0.000 1.305 13 A HN 0.624 nan 8.150 nan 0.000 0.424 14 S N -0.917 114.868 115.700 0.141 0.000 2.599 14 S HA 0.576 5.045 4.470 -0.001 0.000 0.294 14 S C -0.500 174.141 174.600 0.069 0.000 1.094 14 S CA -0.590 57.663 58.200 0.088 0.000 0.931 14 S CB 1.660 64.865 63.200 0.008 0.000 1.093 14 S HN 0.811 nan 8.310 nan 0.000 0.488 15 V N 2.194 122.101 119.914 -0.011 0.000 2.617 15 V HA 0.381 4.500 4.120 -0.001 0.000 0.304 15 V C 1.497 177.540 176.094 -0.084 0.000 1.040 15 V CA 1.709 63.945 62.300 -0.106 0.000 1.149 15 V CB -0.144 31.511 31.823 -0.281 0.000 0.914 15 V HN 1.350 nan 8.190 nan 0.000 0.487 16 G N 3.655 112.395 108.800 -0.100 0.000 2.254 16 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.225 16 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.225 16 G C 0.015 174.860 174.900 -0.091 0.000 1.003 16 G CA -0.006 45.044 45.100 -0.084 0.000 0.622 16 G HN 0.654 nan 8.290 nan 0.000 0.507 17 D N 0.928 121.275 120.400 -0.088 0.000 2.400 17 D HA 0.441 5.081 4.640 -0.001 0.000 0.238 17 D C 0.606 176.832 176.300 -0.123 0.000 1.157 17 D CA 1.259 55.209 54.000 -0.084 0.000 0.889 17 D CB 1.228 41.993 40.800 -0.058 0.000 1.199 17 D HN 0.194 nan 8.370 nan 0.000 0.436 18 T N 1.425 115.914 114.554 -0.109 0.000 2.853 18 T HA 0.543 4.893 4.350 -0.001 0.000 0.317 18 T C -0.010 174.616 174.700 -0.124 0.000 1.059 18 T CA -0.786 61.235 62.100 -0.132 0.000 0.954 18 T CB -0.666 68.135 68.868 -0.113 0.000 0.994 18 T HN 0.344 nan 8.240 nan 0.000 0.479 19 I N 2.614 123.088 120.570 -0.159 0.000 2.863 19 I HA 0.896 5.066 4.170 -0.001 0.000 0.311 19 I C -0.284 175.732 176.117 -0.168 0.000 1.026 19 I CA -0.955 60.260 61.300 -0.141 0.000 1.077 19 I CB 2.484 40.401 38.000 -0.139 0.000 1.262 19 I HN 0.531 nan 8.210 nan 0.000 0.461 20 T N 1.855 116.329 114.554 -0.133 0.000 2.928 20 T HA 0.684 5.034 4.350 -0.001 0.000 0.296 20 T C -0.683 173.950 174.700 -0.111 0.000 1.000 20 T CA -0.493 61.521 62.100 -0.142 0.000 0.989 20 T CB 1.149 69.960 68.868 -0.095 0.000 1.005 20 T HN 0.535 nan 8.240 nan 0.000 0.442 21 I N 3.419 123.889 120.570 -0.166 0.000 2.392 21 I HA 0.491 4.661 4.170 -0.001 0.000 0.295 21 I C 0.706 176.847 176.117 0.041 0.000 0.985 21 I CA -0.762 60.504 61.300 -0.058 0.000 1.221 21 I CB 2.020 39.974 38.000 -0.076 0.000 1.366 21 I HN 0.863 nan 8.210 nan 0.000 0.467 22 T N 1.893 116.550 114.554 0.172 0.000 2.859 22 T HA 0.512 4.862 4.350 -0.001 0.000 0.281 22 T C -0.670 174.262 174.700 0.385 0.000 1.005 22 T CA -0.732 61.528 62.100 0.267 0.000 1.025 22 T CB 1.594 70.561 68.868 0.164 0.000 0.977 22 T HN 0.650 nan 8.240 nan 0.000 0.458 23 c N 3.044 121.923 118.600 0.466 0.000 2.455 23 c HA 0.856 5.426 4.570 -0.001 0.000 0.320 23 c C -0.370 173.890 174.090 0.283 0.000 1.226 23 c CA -0.640 55.877 56.329 0.315 0.000 1.569 23 c CB 0.786 43.370 42.510 0.124 0.000 2.200 23 c HN 1.135 nan 8.230 nan 0.000 0.491 24 R N 3.495 124.108 120.500 0.188 0.000 2.561 24 R HA 0.754 5.093 4.340 -0.001 0.000 0.297 24 R C -0.701 175.667 176.300 0.114 0.000 0.969 24 R CA 0.008 56.207 56.100 0.164 0.000 0.879 24 R CB 1.565 31.934 30.300 0.116 0.000 1.178 24 R HN 0.949 nan 8.270 nan 0.000 0.445 25 A N 1.973 124.863 122.820 0.118 0.000 2.312 25 A HA 0.367 4.686 4.320 -0.001 0.000 0.328 25 A C 0.795 178.396 177.584 0.028 0.000 1.158 25 A CA -0.128 51.939 52.037 0.050 0.000 0.821 25 A CB 1.148 20.172 19.000 0.041 0.000 1.170 25 A HN 0.987 nan 8.150 nan 0.000 0.490 26 S N 0.840 116.543 115.700 0.005 0.000 2.402 26 S HA 0.021 4.491 4.470 -0.001 0.000 0.229 26 S C 0.539 175.139 174.600 -0.001 0.000 1.021 26 S CA 1.299 59.503 58.200 0.006 0.000 0.974 26 S CB -0.433 62.770 63.200 0.004 0.000 0.800 26 S HN 0.908 nan 8.310 nan 0.000 0.484 27 Q N -0.028 119.763 119.800 -0.015 0.000 2.534 27 Q HA 0.644 4.984 4.340 -0.001 0.000 0.290 27 Q C -0.732 175.253 176.000 -0.024 0.000 0.991 27 Q CA -0.744 55.051 55.803 -0.014 0.000 0.783 27 Q CB 1.014 29.745 28.738 -0.012 0.000 1.470 27 Q HN 0.007 nan 8.270 nan 0.000 0.406 28 S N 0.041 115.736 115.700 -0.008 0.000 2.561 28 S HA 0.102 4.571 4.470 -0.001 0.000 0.294 28 S C 0.214 174.809 174.600 -0.008 0.000 1.294 28 S CA 0.180 58.383 58.200 0.005 0.000 1.055 28 S CB -0.047 63.156 63.200 0.006 0.000 0.819 28 S HN 0.626 nan 8.310 nan 0.000 0.503 29 I N 2.390 122.980 120.570 0.035 0.000 4.338 29 I HA 0.173 4.343 4.170 -0.001 0.000 0.329 29 I C 0.886 177.070 176.117 0.113 0.000 1.378 29 I CA 0.205 61.507 61.300 0.004 0.000 1.170 29 I CB 0.010 37.920 38.000 -0.150 0.000 1.206 29 I HN 0.886 nan 8.210 nan 0.000 0.432 30 E N 1.226 121.469 120.200 0.072 0.000 3.056 30 E HA -0.355 3.995 4.350 -0.001 0.000 0.385 30 E C 0.949 177.529 176.600 -0.034 0.000 1.474 30 E CA 2.562 58.931 56.400 -0.051 0.000 1.245 30 E CB -1.082 28.513 29.700 -0.175 0.000 1.631 30 E HN 0.306 nan 8.360 nan 0.000 0.513 31 T N -2.871 111.483 114.554 -0.333 0.000 3.288 31 T HA 0.361 4.711 4.350 -0.001 0.000 0.293 31 T C -0.123 174.400 174.700 -0.295 0.000 1.008 31 T CA 0.061 62.049 62.100 -0.185 0.000 0.929 31 T CB -0.511 68.187 68.868 -0.284 0.000 1.152 31 T HN 0.340 nan 8.240 nan 0.000 0.517 32 W N 2.025 123.252 121.300 -0.122 0.000 1.664 32 W HA 0.664 5.323 4.660 -0.001 0.000 0.428 32 W C -0.269 175.894 176.519 -0.594 0.000 0.726 32 W CA -1.170 55.896 57.345 -0.465 0.000 1.774 32 W CB 0.005 29.188 29.460 -0.462 0.000 1.801 32 W HN 0.239 nan 8.180 nan 0.000 0.243 33 L N 1.897 122.992 121.223 -0.214 0.000 2.455 33 L HA 0.865 5.205 4.340 -0.001 0.000 0.264 33 L C -0.600 176.303 176.870 0.055 0.000 0.968 33 L CA -0.595 54.090 54.840 -0.257 0.000 0.827 33 L CB 1.570 43.112 42.059 -0.862 0.000 1.317 33 L HN 0.089 nan 8.230 nan 0.000 0.407 34 A N 2.977 125.809 122.820 0.020 0.000 2.423 34 A HA 0.822 5.141 4.320 -0.001 0.000 0.304 34 A C -2.262 175.144 177.584 -0.297 0.000 1.104 34 A CA -0.429 51.593 52.037 -0.026 0.000 0.757 34 A CB 1.063 20.047 19.000 -0.028 0.000 1.313 34 A HN 0.697 nan 8.150 nan 0.000 0.423 35 W N 0.153 121.382 121.300 -0.117 0.000 2.656 35 W HA 0.660 5.320 4.660 -0.001 0.000 0.327 35 W C -1.310 175.106 176.519 -0.172 0.000 1.041 35 W CA 0.008 57.353 57.345 -0.001 0.000 1.229 35 W CB 1.529 31.033 29.460 0.074 0.000 1.397 35 W HN 0.590 nan 8.180 nan 0.000 0.479 36 Y N 1.400 121.977 120.300 0.462 0.000 2.446 36 Y HA 0.351 4.900 4.550 -0.001 0.000 0.345 36 Y C 0.073 176.130 175.900 0.262 0.000 0.984 36 Y CA -1.351 56.937 58.100 0.314 0.000 1.058 36 Y CB 1.976 40.610 38.460 0.290 0.000 1.220 36 Y HN 0.313 nan 8.280 nan 0.000 0.455 37 Q N 2.980 122.909 119.800 0.216 0.000 2.256 37 Q HA 0.436 4.776 4.340 -0.001 0.000 0.257 37 Q C -1.454 174.520 176.000 -0.043 0.000 0.936 37 Q CA -0.790 54.933 55.803 -0.133 0.000 0.903 37 Q CB 1.769 30.379 28.738 -0.214 0.000 1.263 37 Q HN 0.826 nan 8.270 nan 0.000 0.440 38 Q N 3.031 122.754 119.800 -0.128 0.000 2.285 38 Q HA 0.325 4.665 4.340 -0.001 0.000 0.269 38 Q C -1.455 174.523 176.000 -0.036 0.000 1.030 38 Q CA -0.823 54.976 55.803 -0.008 0.000 0.788 38 Q CB 1.472 30.291 28.738 0.136 0.000 1.266 38 Q HN 0.471 nan 8.270 nan 0.000 0.438 39 K N 3.991 124.389 120.400 -0.003 0.000 2.143 39 K HA 0.428 4.747 4.320 -0.001 0.000 0.272 39 K C -2.465 174.155 176.600 0.033 0.000 1.001 39 K CA -2.009 54.291 56.287 0.021 0.000 0.915 39 K CB 0.934 33.455 32.500 0.035 0.000 1.047 39 K HN 0.511 nan 8.250 nan 0.000 0.458 40 P HA -0.087 nan 4.420 nan 0.000 0.260 40 P C 0.588 177.908 177.300 0.033 0.000 1.172 40 P CA 0.783 63.910 63.100 0.045 0.000 0.760 40 P CB 0.078 31.813 31.700 0.059 0.000 0.773 41 G N 1.548 110.362 108.800 0.023 0.000 2.160 41 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.251 41 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.251 41 G C 0.125 175.030 174.900 0.008 0.000 1.008 41 G CA 0.090 45.198 45.100 0.014 0.000 0.724 41 G HN 0.562 nan 8.290 nan 0.000 0.514 42 K N -0.711 119.694 120.400 0.008 0.000 2.349 42 K HA 0.870 5.190 4.320 -0.001 0.000 0.243 42 K C 0.222 176.818 176.600 -0.007 0.000 1.058 42 K CA -0.159 56.131 56.287 0.005 0.000 0.871 42 K CB 1.390 33.898 32.500 0.014 0.000 1.337 42 K HN 0.692 nan 8.250 nan 0.000 0.469 43 A N 1.642 124.458 122.820 -0.007 0.000 2.310 43 A HA 0.565 4.884 4.320 -0.001 0.000 0.299 43 A C -2.323 175.259 177.584 -0.003 0.000 1.147 43 A CA -1.408 50.617 52.037 -0.020 0.000 0.818 43 A CB -0.122 18.869 19.000 -0.015 0.000 1.096 43 A HN 0.272 nan 8.150 nan 0.000 0.495 44 P HA 0.138 nan 4.420 nan 0.000 0.266 44 P C -0.782 176.589 177.300 0.118 0.000 1.195 44 P CA 0.261 63.381 63.100 0.033 0.000 0.768 44 P CB 0.383 32.012 31.700 -0.118 0.000 0.838 45 K N 2.531 123.047 120.400 0.195 0.000 2.413 45 K HA 0.335 4.655 4.320 -0.001 0.000 0.257 45 K C -0.604 176.140 176.600 0.239 0.000 0.946 45 K CA -1.115 55.276 56.287 0.174 0.000 0.823 45 K CB 1.749 34.290 32.500 0.069 0.000 1.109 45 K HN 0.319 nan 8.250 nan 0.000 0.427 46 L N 4.378 125.729 121.223 0.212 0.000 2.462 46 L HA 0.050 4.389 4.340 -0.001 0.000 0.272 46 L C 0.555 177.404 176.870 -0.034 0.000 1.166 46 L CA 0.651 55.479 54.840 -0.021 0.000 0.880 46 L CB 0.032 42.081 42.059 -0.017 0.000 1.142 46 L HN 0.702 nan 8.230 nan 0.000 0.473 47 L N 5.123 126.298 121.223 -0.080 0.000 2.453 47 L HA 0.349 4.688 4.340 -0.001 0.000 0.190 47 L C 0.185 177.052 176.870 -0.004 0.000 1.093 47 L CA 0.147 54.930 54.840 -0.095 0.000 0.834 47 L CB 0.030 41.972 42.059 -0.194 0.000 1.090 47 L HN 0.445 nan 8.230 nan 0.000 0.489 48 I N -0.893 119.715 120.570 0.065 0.000 2.647 48 I HA 0.306 4.475 4.170 -0.001 0.000 0.295 48 I C -1.176 175.040 176.117 0.164 0.000 1.078 48 I CA -0.803 60.551 61.300 0.091 0.000 1.048 48 I CB 2.271 40.369 38.000 0.163 0.000 1.239 48 I HN -0.008 nan 8.210 nan 0.000 0.421 49 Y N 1.764 122.112 120.300 0.079 0.000 2.665 49 Y HA 0.530 5.080 4.550 -0.001 0.000 0.336 49 Y C 0.226 176.245 175.900 0.198 0.000 1.085 49 Y CA -2.129 56.042 58.100 0.118 0.000 1.096 49 Y CB 0.698 39.178 38.460 0.033 0.000 1.301 49 Y HN 0.530 nan 8.280 nan 0.000 0.493 50 K N 1.009 121.715 120.400 0.510 0.000 3.177 50 K HA -0.272 4.047 4.320 -0.001 0.000 0.266 50 K C 0.816 177.485 176.600 0.114 0.000 0.937 50 K CA 0.901 57.360 56.287 0.287 0.000 0.702 50 K CB -1.442 31.202 32.500 0.240 0.000 1.365 50 K HN 1.671 nan 8.250 nan 0.000 0.466 51 A N -1.882 121.038 122.820 0.167 0.000 3.292 51 A HA -0.367 3.953 4.320 -0.001 0.000 0.241 51 A C 1.080 178.802 177.584 0.230 0.000 0.569 51 A CA 2.793 54.980 52.037 0.249 0.000 1.149 51 A CB -1.998 17.196 19.000 0.323 0.000 1.321 51 A HN 1.438 nan 8.150 nan 0.000 0.679 52 S N -2.954 112.803 115.700 0.095 0.000 2.904 52 S HA 0.401 4.870 4.470 -0.001 0.000 0.260 52 S C 0.051 174.615 174.600 -0.060 0.000 1.000 52 S CA 0.893 59.116 58.200 0.038 0.000 1.274 52 S CB -0.083 63.135 63.200 0.030 0.000 1.196 52 S HN 0.965 nan 8.310 nan 0.000 0.678 53 T N 3.577 118.027 114.554 -0.175 0.000 2.727 53 T HA 0.491 4.841 4.350 -0.001 0.000 0.298 53 T C -0.485 173.958 174.700 -0.428 0.000 0.942 53 T CA -0.270 61.616 62.100 -0.356 0.000 0.997 53 T CB 0.937 69.453 68.868 -0.587 0.000 0.917 53 T HN 0.351 nan 8.240 nan 0.000 0.487 54 L N 4.420 125.516 121.223 -0.212 0.000 2.361 54 L HA 0.297 4.637 4.340 -0.001 0.000 0.278 54 L C 0.614 177.434 176.870 -0.083 0.000 1.113 54 L CA -0.033 54.743 54.840 -0.107 0.000 0.849 54 L CB 0.272 42.318 42.059 -0.022 0.000 1.155 54 L HN 0.461 nan 8.230 nan 0.000 0.452 55 K N 2.925 123.333 120.400 0.014 0.000 2.382 55 K HA 0.110 4.429 4.320 -0.001 0.000 0.275 55 K C -0.339 176.319 176.600 0.095 0.000 1.009 55 K CA -0.115 56.274 56.287 0.169 0.000 0.970 55 K CB 0.441 33.070 32.500 0.215 0.000 0.934 55 K HN 0.795 nan 8.250 nan 0.000 0.479 56 T N 1.048 115.664 114.554 0.104 0.000 2.870 56 T HA 0.340 4.690 4.350 -0.001 0.000 0.300 56 T C 1.085 175.821 174.700 0.059 0.000 0.989 56 T CA -0.002 62.140 62.100 0.070 0.000 1.139 56 T CB 1.047 69.955 68.868 0.066 0.000 0.920 56 T HN 0.856 nan 8.240 nan 0.000 0.537 57 G N 1.925 110.757 108.800 0.052 0.000 2.349 57 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.213 57 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.213 57 G C 0.114 175.047 174.900 0.055 0.000 1.044 57 G CA -0.287 44.843 45.100 0.049 0.000 0.633 57 G HN 1.016 nan 8.290 nan 0.000 0.506 58 V N 4.081 124.025 119.914 0.049 0.000 2.540 58 V HA 0.353 4.472 4.120 -0.001 0.000 0.297 58 V C -1.187 174.976 176.094 0.115 0.000 1.024 58 V CA -0.498 61.830 62.300 0.046 0.000 1.105 58 V CB 0.778 32.593 31.823 -0.014 0.000 0.938 58 V HN 0.302 nan 8.190 nan 0.000 0.482 59 P HA 0.057 nan 4.420 nan 0.000 0.266 59 P C 0.730 178.173 177.300 0.238 0.000 1.195 59 P CA 0.080 63.313 63.100 0.222 0.000 0.768 59 P CB 0.436 32.307 31.700 0.284 0.000 0.838 60 S N 2.474 118.242 115.700 0.113 0.000 2.561 60 S HA -0.112 4.358 4.470 -0.001 0.000 0.225 60 S C 1.406 176.015 174.600 0.015 0.000 0.977 60 S CA 0.097 58.338 58.200 0.068 0.000 0.926 60 S CB -0.637 62.581 63.200 0.030 0.000 0.769 60 S HN 0.539 nan 8.310 nan 0.000 0.533 61 R N 0.084 120.555 120.500 -0.048 0.000 2.235 61 R HA 0.125 4.465 4.340 -0.001 0.000 0.213 61 R C -0.398 175.711 176.300 -0.319 0.000 1.059 61 R CA 0.320 56.292 56.100 -0.213 0.000 0.997 61 R CB -0.596 29.513 30.300 -0.319 0.000 0.884 61 R HN 0.384 nan 8.270 nan 0.000 0.462 62 F N 2.235 122.139 119.950 -0.076 0.000 2.427 62 F HA 0.260 4.787 4.527 -0.001 0.000 0.352 62 F C 0.456 176.194 175.800 -0.103 0.000 1.100 62 F CA -0.167 57.769 58.000 -0.106 0.000 1.191 62 F CB 1.505 40.465 39.000 -0.067 0.000 1.128 62 F HN 0.073 nan 8.300 nan 0.000 0.533 63 S N 1.230 116.945 115.700 0.025 0.000 2.533 63 S HA 0.841 5.311 4.470 -0.001 0.000 0.271 63 S C -0.736 173.822 174.600 -0.070 0.000 1.143 63 S CA -0.874 57.316 58.200 -0.017 0.000 0.891 63 S CB 1.456 64.632 63.200 -0.040 0.000 1.105 63 S HN 0.939 nan 8.310 nan 0.000 0.468 64 G N 0.657 109.447 108.800 -0.016 0.000 2.453 64 G HA2 0.806 4.765 3.960 -0.001 0.000 0.323 64 G HA3 0.806 4.765 3.960 -0.001 0.000 0.323 64 G C -0.597 174.357 174.900 0.090 0.000 1.198 64 G CA -0.469 44.650 45.100 0.032 0.000 0.959 64 G HN 1.665 nan 8.290 nan 0.000 0.482 65 S N -1.119 114.667 115.700 0.144 0.000 2.656 65 S HA 0.930 5.400 4.470 -0.001 0.000 0.273 65 S C -0.166 174.517 174.600 0.139 0.000 1.168 65 S CA 0.015 58.281 58.200 0.109 0.000 0.817 65 S CB 1.543 64.758 63.200 0.024 0.000 1.146 65 S HN 2.663 nan 8.310 nan 0.000 0.475 66 G N 0.044 108.839 108.800 -0.009 0.000 2.617 66 G HA2 0.447 4.407 3.960 -0.001 0.000 0.686 66 G HA3 0.447 4.407 3.960 -0.001 0.000 0.686 66 G C -0.559 174.066 174.900 -0.459 0.000 1.214 66 G CA -0.145 44.797 45.100 -0.263 0.000 0.796 66 G HN 2.226 nan 8.290 nan 0.000 0.654 67 S N 0.003 115.306 115.700 -0.662 0.000 2.607 67 S HA 1.031 5.500 4.470 -0.001 0.000 0.273 67 S C 1.096 175.380 174.600 -0.527 0.000 1.148 67 S CA 0.611 58.507 58.200 -0.506 0.000 0.833 67 S CB 1.603 64.684 63.200 -0.198 0.000 1.130 67 S HN 3.025 nan 8.310 nan 0.000 0.470 68 G N 1.531 110.206 108.800 -0.208 0.000 2.720 68 G HA2 -0.360 3.599 3.960 -0.001 0.000 0.293 68 G HA3 -0.360 3.599 3.960 -0.001 0.000 0.293 68 G C 0.926 175.814 174.900 -0.020 0.000 1.256 68 G CA 1.584 46.625 45.100 -0.097 0.000 0.974 68 G HN 2.149 nan 8.290 nan 0.000 0.551 69 T N -1.460 113.038 114.554 -0.093 0.000 3.001 69 T HA 0.513 4.863 4.350 -0.001 0.000 0.251 69 T C 0.609 175.326 174.700 0.028 0.000 1.040 69 T CA 1.368 63.483 62.100 0.025 0.000 0.985 69 T CB 0.906 69.777 68.868 0.004 0.000 1.011 69 T HN 0.713 nan 8.240 nan 0.000 0.509 70 E N 0.013 120.083 120.200 -0.216 0.000 2.224 70 E HA 0.589 4.938 4.350 -0.001 0.000 0.265 70 E C -1.747 174.618 176.600 -0.392 0.000 0.878 70 E CA -0.928 55.394 56.400 -0.130 0.000 0.759 70 E CB 1.268 30.921 29.700 -0.078 0.000 1.164 70 E HN 0.248 nan 8.360 nan 0.000 0.414 71 F N 0.878 120.898 119.950 0.118 0.000 2.603 71 F HA 0.534 5.061 4.527 -0.001 0.000 0.317 71 F C -0.010 175.964 175.800 0.289 0.000 1.066 71 F CA -0.640 57.481 58.000 0.201 0.000 0.941 71 F CB 2.691 41.832 39.000 0.235 0.000 1.291 71 F HN 0.169 nan 8.300 nan 0.000 0.472 72 T N 2.585 117.417 114.554 0.463 0.000 2.991 72 T HA 0.489 4.838 4.350 -0.001 0.000 0.303 72 T C -1.793 172.867 174.700 -0.066 0.000 1.015 72 T CA -0.386 61.824 62.100 0.184 0.000 1.007 72 T CB 1.416 70.320 68.868 0.060 0.000 1.034 72 T HN 0.445 nan 8.240 nan 0.000 0.446 73 L N 3.936 124.859 121.223 -0.499 0.000 2.296 73 L HA 0.777 5.117 4.340 -0.001 0.000 0.286 73 L C -0.549 176.034 176.870 -0.479 0.000 1.023 73 L CA 0.227 54.558 54.840 -0.848 0.000 0.812 73 L CB 1.508 42.498 42.059 -1.781 0.000 1.223 73 L HN 0.620 nan 8.230 nan 0.000 0.421 74 T N 6.291 120.639 114.554 -0.343 0.000 2.879 74 T HA 0.579 4.929 4.350 -0.001 0.000 0.290 74 T C -0.403 174.124 174.700 -0.287 0.000 0.993 74 T CA -0.134 61.806 62.100 -0.267 0.000 0.975 74 T CB 0.960 69.718 68.868 -0.183 0.000 0.981 74 T HN 0.399 nan 8.240 nan 0.000 0.439 75 I N 2.418 122.777 120.570 -0.351 0.000 2.354 75 I HA 0.303 4.472 4.170 -0.001 0.000 0.286 75 I C 0.286 176.189 176.117 -0.356 0.000 1.007 75 I CA -0.520 60.493 61.300 -0.478 0.000 1.167 75 I CB 1.366 39.001 38.000 -0.609 0.000 1.320 75 I HN 0.477 nan 8.210 nan 0.000 0.458 76 S N 5.077 120.590 115.700 -0.312 0.000 2.409 76 S HA 0.519 4.989 4.470 -0.001 0.000 0.308 76 S C 0.617 175.089 174.600 -0.213 0.000 1.080 76 S CA -0.374 57.696 58.200 -0.218 0.000 1.081 76 S CB 0.708 63.810 63.200 -0.162 0.000 1.009 76 S HN 1.045 nan 8.310 nan 0.000 0.502 77 G N 3.596 112.280 108.800 -0.194 0.000 2.898 77 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.267 77 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.267 77 G C -0.326 174.449 174.900 -0.208 0.000 1.061 77 G CA -0.862 44.138 45.100 -0.166 0.000 1.230 77 G HN 0.642 nan 8.290 nan 0.000 0.569 78 L N 1.068 122.150 121.223 -0.235 0.000 2.514 78 L HA 0.183 4.523 4.340 -0.001 0.000 0.280 78 L C 1.133 177.870 176.870 -0.222 0.000 1.223 78 L CA 0.327 54.987 54.840 -0.299 0.000 0.864 78 L CB 0.464 42.296 42.059 -0.378 0.000 1.118 78 L HN 0.496 nan 8.230 nan 0.000 0.494 79 Q N 1.600 121.281 119.800 -0.198 0.000 2.297 79 Q HA 0.227 4.566 4.340 -0.001 0.000 0.269 79 Q C 0.598 176.607 176.000 0.015 0.000 1.051 79 Q CA -0.728 55.044 55.803 -0.053 0.000 0.869 79 Q CB 1.365 30.119 28.738 0.027 0.000 1.346 79 Q HN 0.436 nan 8.270 nan 0.000 0.457 80 F N 1.161 121.207 119.950 0.160 0.000 2.154 80 F HA -0.277 4.250 4.527 -0.001 0.000 0.301 80 F C 2.095 178.054 175.800 0.265 0.000 1.087 80 F CA 1.906 60.079 58.000 0.287 0.000 1.274 80 F CB 0.008 39.112 39.000 0.172 0.000 1.009 80 F HN 0.696 nan 8.300 nan 0.000 0.485 81 D N 0.287 120.889 120.400 0.337 0.000 2.190 81 D HA -0.191 4.449 4.640 -0.001 0.000 0.200 81 D C 1.165 177.594 176.300 0.214 0.000 0.992 81 D CA 1.491 55.635 54.000 0.241 0.000 0.854 81 D CB -0.202 40.711 40.800 0.188 0.000 0.936 81 D HN 0.278 nan 8.370 nan 0.000 0.462 82 D N -0.583 119.891 120.400 0.123 0.000 2.363 82 D HA -0.053 4.586 4.640 -0.001 0.000 0.226 82 D C -0.004 176.311 176.300 0.026 0.000 1.020 82 D CA 0.093 54.149 54.000 0.094 0.000 0.892 82 D CB -0.382 40.366 40.800 -0.087 0.000 0.900 82 D HN 0.218 nan 8.370 nan 0.000 0.531 83 F N 1.121 121.189 119.950 0.198 0.000 2.434 83 F HA 0.448 4.975 4.527 -0.001 0.000 0.358 83 F C 0.892 176.776 175.800 0.139 0.000 1.136 83 F CA -0.344 57.763 58.000 0.179 0.000 1.157 83 F CB 0.510 39.594 39.000 0.140 0.000 1.167 83 F HN -0.151 nan 8.300 nan 0.000 0.539 84 A N 1.675 124.646 122.820 0.251 0.000 2.809 84 A HA 0.762 5.081 4.320 -0.001 0.000 0.310 84 A C -0.817 176.750 177.584 -0.029 0.000 1.138 84 A CA -0.802 51.261 52.037 0.045 0.000 0.610 84 A CB 0.577 19.496 19.000 -0.135 0.000 1.432 84 A HN 0.274 nan 8.150 nan 0.000 0.597 85 T N 0.600 115.039 114.554 -0.192 0.000 2.867 85 T HA 0.644 4.994 4.350 -0.001 0.000 0.282 85 T C -1.509 172.885 174.700 -0.510 0.000 1.000 85 T CA 0.306 62.276 62.100 -0.216 0.000 1.042 85 T CB 0.504 69.264 68.868 -0.180 0.000 0.973 85 T HN 0.346 nan 8.240 nan 0.000 0.465 86 Y N 1.815 122.025 120.300 -0.149 0.000 2.350 86 Y HA 0.373 4.922 4.550 -0.001 0.000 0.338 86 Y C 0.570 176.448 175.900 -0.036 0.000 0.961 86 Y CA -1.022 57.074 58.100 -0.006 0.000 1.100 86 Y CB 1.294 39.845 38.460 0.151 0.000 1.179 86 Y HN 0.610 nan 8.280 nan 0.000 0.454 87 H N 2.192 121.561 119.070 0.498 0.000 2.466 87 H HA 0.400 4.956 4.556 -0.001 0.000 0.338 87 H C -0.252 175.343 175.328 0.444 0.000 1.091 87 H CA -1.021 55.284 56.048 0.428 0.000 1.207 87 H CB 1.278 31.222 29.762 0.304 0.000 1.466 87 H HN 0.858 nan 8.280 nan 0.000 0.493 88 c N 2.465 121.205 118.600 0.234 0.000 2.443 88 c HA 0.628 5.198 4.570 -0.001 0.000 0.369 88 c C 0.199 174.307 174.090 0.030 0.000 1.241 88 c CA -0.636 55.495 56.329 -0.330 0.000 2.413 88 c CB 0.915 42.872 42.510 -0.922 0.000 2.451 88 c HN 0.852 nan 8.230 nan 0.000 0.595 89 Q N 0.741 120.470 119.800 -0.118 0.000 2.340 89 Q HA 0.354 4.694 4.340 -0.001 0.000 0.276 89 Q C -1.813 174.113 176.000 -0.122 0.000 1.048 89 Q CA -0.283 55.417 55.803 -0.173 0.000 0.832 89 Q CB 1.887 30.521 28.738 -0.174 0.000 1.373 89 Q HN 1.033 nan 8.270 nan 0.000 0.409 90 H N 2.953 121.874 119.070 -0.249 0.000 2.476 90 H HA 0.488 5.044 4.556 -0.001 0.000 0.328 90 H C -1.851 173.401 175.328 -0.127 0.000 1.073 90 H CA -0.231 55.688 56.048 -0.214 0.000 1.229 90 H CB 0.559 30.194 29.762 -0.212 0.000 1.432 90 H HN 0.507 nan 8.280 nan 0.000 0.477 91 Y N 2.761 122.678 120.300 -0.639 0.000 2.376 91 Y HA 0.843 5.392 4.550 -0.001 0.000 0.340 91 Y C -1.326 174.154 175.900 -0.700 0.000 0.965 91 Y CA -1.190 56.548 58.100 -0.604 0.000 1.078 91 Y CB 0.905 39.170 38.460 -0.325 0.000 1.193 91 Y HN 0.872 nan 8.280 nan 0.000 0.452 92 A N 2.167 124.661 122.820 -0.544 0.000 2.577 92 A HA 0.751 5.071 4.320 -0.001 0.000 0.297 92 A C 0.425 177.812 177.584 -0.328 0.000 1.060 92 A CA -0.290 51.462 52.037 -0.476 0.000 0.697 92 A CB 0.671 19.456 19.000 -0.358 0.000 1.281 92 A HN 2.161 nan 8.150 nan 0.000 0.402 93 G N 0.674 109.251 108.800 -0.372 0.000 2.602 93 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.310 93 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.310 93 G C 0.492 175.041 174.900 -0.584 0.000 1.183 93 G CA 1.546 46.386 45.100 -0.433 0.000 0.979 93 G HN 1.529 nan 8.290 nan 0.000 0.545 94 Y N 1.079 121.320 120.300 -0.098 0.000 2.453 94 Y HA 0.645 5.195 4.550 -0.001 0.000 0.247 94 Y C 1.826 177.676 175.900 -0.082 0.000 1.124 94 Y CA 0.550 58.601 58.100 -0.082 0.000 1.243 94 Y CB 0.668 39.092 38.460 -0.062 0.000 1.213 94 Y HN 0.492 nan 8.280 nan 0.000 0.523 95 S N 0.339 116.049 115.700 0.017 0.000 2.713 95 S HA 0.874 5.344 4.470 -0.001 0.000 0.283 95 S C -0.376 174.157 174.600 -0.111 0.000 1.161 95 S CA -0.133 58.052 58.200 -0.025 0.000 0.999 95 S CB 1.002 64.193 63.200 -0.014 0.000 1.039 95 S HN 0.232 nan 8.310 nan 0.000 0.548 96 A N 0.870 123.619 122.820 -0.119 0.000 2.587 96 A HA 0.754 5.074 4.320 -0.001 0.000 0.293 96 A C -0.740 176.714 177.584 -0.218 0.000 1.087 96 A CA -0.600 51.301 52.037 -0.227 0.000 0.692 96 A CB 1.776 20.615 19.000 -0.268 0.000 1.291 96 A HN 0.715 nan 8.150 nan 0.000 0.407 97 T N 0.542 114.909 114.554 -0.313 0.000 3.032 97 T HA 0.645 4.995 4.350 -0.001 0.000 0.312 97 T C -1.508 173.022 174.700 -0.284 0.000 1.078 97 T CA -0.234 61.757 62.100 -0.183 0.000 1.028 97 T CB 0.116 68.977 68.868 -0.011 0.000 1.091 97 T HN 0.432 nan 8.240 nan 0.000 0.457 98 F N 2.030 121.987 119.950 0.012 0.000 2.408 98 F HA 0.718 5.245 4.527 -0.001 0.000 0.325 98 F C 1.415 177.239 175.800 0.039 0.000 1.082 98 F CA -0.299 57.711 58.000 0.016 0.000 1.032 98 F CB 1.186 40.171 39.000 -0.026 0.000 1.259 98 F HN 0.707 nan 8.300 nan 0.000 0.503 99 G N 0.012 108.974 108.800 0.270 0.000 2.543 99 G HA2 0.280 4.240 3.960 -0.001 0.000 0.290 99 G HA3 0.280 4.240 3.960 -0.001 0.000 0.290 99 G C 0.130 175.165 174.900 0.225 0.000 1.310 99 G CA -0.407 44.811 45.100 0.196 0.000 1.025 99 G HN 0.613 nan 8.290 nan 0.000 0.502 100 Q N -0.631 119.277 119.800 0.180 0.000 2.226 100 Q HA 0.255 4.594 4.340 -0.001 0.000 0.204 100 Q C 1.330 177.450 176.000 0.201 0.000 0.975 100 Q CA 1.290 57.190 55.803 0.162 0.000 0.866 100 Q CB -0.266 28.548 28.738 0.126 0.000 0.915 100 Q HN 1.261 nan 8.270 nan 0.000 0.440 101 G N -0.904 108.046 108.800 0.250 0.000 2.785 101 G HA2 -0.124 3.835 3.960 -0.001 0.000 0.686 101 G HA3 -0.124 3.835 3.960 -0.001 0.000 0.686 101 G C -0.664 174.318 174.900 0.137 0.000 1.155 101 G CA -0.456 44.764 45.100 0.200 0.000 0.760 101 G HN 0.009 nan 8.290 nan 0.000 0.624 102 T N 2.059 116.684 114.554 0.117 0.000 2.809 102 T HA 0.553 4.902 4.350 -0.001 0.000 0.284 102 T C 0.446 175.239 174.700 0.155 0.000 0.992 102 T CA -0.594 61.601 62.100 0.158 0.000 0.957 102 T CB 1.354 70.349 68.868 0.212 0.000 0.942 102 T HN 0.694 nan 8.240 nan 0.000 0.439 103 R N 3.112 123.695 120.500 0.138 0.000 2.202 103 R HA 0.523 4.863 4.340 -0.001 0.000 0.334 103 R C -0.818 175.612 176.300 0.216 0.000 1.036 103 R CA -0.357 55.836 56.100 0.156 0.000 0.878 103 R CB 0.388 30.759 30.300 0.119 0.000 1.067 103 R HN 0.395 nan 8.270 nan 0.000 0.457 104 V N 4.716 124.807 119.914 0.295 0.000 2.407 104 V HA 0.298 4.418 4.120 -0.001 0.000 0.278 104 V C 0.023 176.428 176.094 0.518 0.000 1.037 104 V CA -0.285 62.224 62.300 0.348 0.000 0.900 104 V CB 1.280 33.291 31.823 0.313 0.000 0.983 104 V HN 0.797 nan 8.190 nan 0.000 0.459 105 E N 4.658 125.169 120.200 0.518 0.000 2.331 105 E HA 0.464 4.814 4.350 -0.001 0.000 0.275 105 E C -1.189 175.516 176.600 0.175 0.000 0.895 105 E CA -0.881 55.737 56.400 0.363 0.000 0.753 105 E CB 2.107 32.000 29.700 0.321 0.000 1.216 105 E HN 0.597 nan 8.360 nan 0.000 0.434 106 I N 3.179 123.554 120.570 -0.325 0.000 2.618 106 I HA 0.063 4.233 4.170 -0.001 0.000 0.284 106 I C 0.612 176.661 176.117 -0.113 0.000 1.146 106 I CA 0.209 61.237 61.300 -0.453 0.000 1.425 106 I CB 0.381 37.989 38.000 -0.653 0.000 1.383 106 I HN 0.379 nan 8.210 nan 0.000 0.562 107 K N 6.630 126.984 120.400 -0.077 0.000 2.205 107 K HA 0.522 4.842 4.320 -0.001 0.000 0.279 107 K C -0.455 175.979 176.600 -0.276 0.000 1.027 107 K CA -0.481 55.764 56.287 -0.071 0.000 0.932 107 K CB 0.853 33.376 32.500 0.037 0.000 1.032 107 K HN 0.682 nan 8.250 nan 0.000 0.466 108 R N 0.175 120.363 120.500 -0.519 0.000 2.909 108 R HA 0.349 4.689 4.340 -0.001 0.000 0.262 108 R C -0.862 175.260 176.300 -0.297 0.000 1.095 108 R CA -0.911 54.936 56.100 -0.421 0.000 0.965 108 R CB -0.261 29.751 30.300 -0.479 0.000 1.300 108 R HN 0.598 nan 8.270 nan 0.000 0.442 109 T N -1.358 113.108 114.554 -0.148 0.000 2.813 109 T HA 0.373 4.722 4.350 -0.001 0.000 0.297 109 T C 0.398 175.178 174.700 0.134 0.000 1.036 109 T CA -0.802 61.303 62.100 0.009 0.000 1.044 109 T CB 0.791 69.669 68.868 0.018 0.000 0.993 109 T HN 0.306 nan 8.240 nan 0.000 0.535 110 V N 1.690 121.732 119.914 0.214 0.000 2.521 110 V HA 0.483 4.602 4.120 -0.001 0.000 0.286 110 V C 0.701 176.948 176.094 0.256 0.000 1.034 110 V CA -0.103 62.381 62.300 0.307 0.000 1.045 110 V CB -0.055 31.896 31.823 0.213 0.000 0.974 110 V HN 1.198 nan 8.190 nan 0.000 0.480 111 A N 5.002 128.024 122.820 0.337 0.000 2.332 111 A HA 0.825 5.144 4.320 -0.001 0.000 0.300 111 A C 0.145 177.888 177.584 0.264 0.000 1.153 111 A CA -0.286 51.901 52.037 0.250 0.000 0.764 111 A CB 1.065 20.187 19.000 0.204 0.000 1.174 111 A HN 1.232 nan 8.150 nan 0.000 0.467 112 A N 3.948 126.883 122.820 0.191 0.000 2.445 112 A HA 0.612 4.931 4.320 -0.001 0.000 0.242 112 A C -2.436 175.187 177.584 0.065 0.000 1.075 112 A CA -0.978 51.139 52.037 0.133 0.000 0.777 112 A CB -0.509 18.554 19.000 0.104 0.000 1.013 112 A HN 0.550 nan 8.150 nan 0.000 0.493 113 P HA 0.198 nan 4.420 nan 0.000 0.271 113 P C -0.632 176.669 177.300 0.002 0.000 1.216 113 P CA 0.042 63.133 63.100 -0.016 0.000 0.771 113 P CB 0.832 32.362 31.700 -0.282 0.000 0.864 114 S N 1.709 117.456 115.700 0.077 0.000 2.411 114 S HA 0.294 4.764 4.470 -0.001 0.000 0.294 114 S C 0.063 174.619 174.600 -0.073 0.000 1.115 114 S CA -0.604 57.594 58.200 -0.004 0.000 1.071 114 S CB 0.122 63.416 63.200 0.158 0.000 0.967 114 S HN 0.137 nan 8.310 nan 0.000 0.488 115 V N 4.929 124.661 119.914 -0.304 0.000 2.407 115 V HA 0.522 4.642 4.120 -0.001 0.000 0.278 115 V C -0.627 175.151 176.094 -0.527 0.000 1.037 115 V CA -0.466 61.680 62.300 -0.256 0.000 0.900 115 V CB 0.176 31.878 31.823 -0.201 0.000 0.983 115 V HN 0.713 nan 8.190 nan 0.000 0.459 116 F N 4.394 124.292 119.950 -0.087 0.000 2.551 116 F HA 0.680 5.207 4.527 -0.001 0.000 0.316 116 F C -0.155 175.444 175.800 -0.334 0.000 1.089 116 F CA -0.667 57.191 58.000 -0.236 0.000 0.915 116 F CB 2.004 40.841 39.000 -0.273 0.000 1.186 116 F HN 0.323 nan 8.300 nan 0.000 0.456 117 I N 2.485 122.893 120.570 -0.270 0.000 2.569 117 I HA 0.571 4.741 4.170 -0.001 0.000 0.296 117 I C -1.722 174.134 176.117 -0.435 0.000 1.028 117 I CA -0.648 60.558 61.300 -0.156 0.000 1.082 117 I CB 1.313 39.405 38.000 0.153 0.000 1.264 117 I HN 0.412 nan 8.210 nan 0.000 0.429 118 F N 7.787 127.827 119.950 0.150 0.000 2.477 118 F HA 0.533 5.060 4.527 -0.001 0.000 0.335 118 F C -2.181 173.507 175.800 -0.187 0.000 1.130 118 F CA -2.288 55.698 58.000 -0.023 0.000 0.948 118 F CB 1.281 40.288 39.000 0.012 0.000 1.154 118 F HN 0.239 nan 8.300 nan 0.000 0.439 119 P HA 0.167 nan 4.420 nan 0.000 0.274 119 P C -2.601 174.579 177.300 -0.199 0.000 1.231 119 P CA -1.353 61.392 63.100 -0.591 0.000 0.790 119 P CB 0.163 31.375 31.700 -0.814 0.000 0.951 120 P HA 0.015 nan 4.420 nan 0.000 0.271 120 P C 0.167 177.377 177.300 -0.151 0.000 1.218 120 P CA 0.119 63.098 63.100 -0.203 0.000 0.780 120 P CB 0.247 31.723 31.700 -0.374 0.000 0.901 121 S N 1.057 116.687 115.700 -0.117 0.000 2.584 121 S HA 0.055 4.524 4.470 -0.001 0.000 0.270 121 S C 0.792 175.346 174.600 -0.075 0.000 1.346 121 S CA -0.282 57.869 58.200 -0.082 0.000 1.018 121 S CB 0.264 63.420 63.200 -0.073 0.000 0.899 121 S HN 0.337 nan 8.310 nan 0.000 0.542 122 D N 0.585 120.957 120.400 -0.045 0.000 2.178 122 D HA -0.069 4.571 4.640 -0.001 0.000 0.202 122 D C 1.731 178.010 176.300 -0.035 0.000 0.974 122 D CA 1.266 55.248 54.000 -0.029 0.000 0.841 122 D CB -0.261 40.533 40.800 -0.010 0.000 0.953 122 D HN 0.849 nan 8.370 nan 0.000 0.478 123 E N 0.336 120.512 120.200 -0.040 0.000 2.047 123 E HA -0.193 4.157 4.350 -0.001 0.000 0.191 123 E C 1.975 178.547 176.600 -0.047 0.000 0.987 123 E CA 0.760 57.137 56.400 -0.038 0.000 0.799 123 E CB 0.110 29.787 29.700 -0.038 0.000 0.752 123 E HN 0.206 nan 8.360 nan 0.000 0.449 124 Q N 0.095 119.856 119.800 -0.065 0.000 2.079 124 Q HA -0.172 4.167 4.340 -0.001 0.000 0.200 124 Q C 2.289 178.239 176.000 -0.084 0.000 0.974 124 Q CA 0.923 56.679 55.803 -0.077 0.000 0.840 124 Q CB -0.006 28.672 28.738 -0.099 0.000 0.898 124 Q HN 0.269 nan 8.270 nan 0.000 0.430 125 L N 1.247 122.413 121.223 -0.096 0.000 2.083 125 L HA -0.149 4.191 4.340 -0.001 0.000 0.209 125 L C 2.174 179.020 176.870 -0.040 0.000 1.083 125 L CA 1.829 56.615 54.840 -0.090 0.000 0.752 125 L CB -0.460 41.545 42.059 -0.089 0.000 0.899 125 L HN 0.053 nan 8.230 nan 0.000 0.433 126 K N -0.815 119.567 120.400 -0.030 0.000 2.211 126 K HA -0.077 4.242 4.320 -0.001 0.000 0.203 126 K C 2.123 178.712 176.600 -0.018 0.000 1.050 126 K CA 1.237 57.515 56.287 -0.016 0.000 0.945 126 K CB -0.151 32.341 32.500 -0.013 0.000 0.732 126 K HN 0.515 nan 8.250 nan 0.000 0.451 127 S N -1.910 113.773 115.700 -0.028 0.000 2.527 127 S HA 0.154 4.623 4.470 -0.001 0.000 0.222 127 S C 1.383 175.968 174.600 -0.025 0.000 0.985 127 S CA 0.473 58.657 58.200 -0.026 0.000 0.921 127 S CB 0.315 63.497 63.200 -0.031 0.000 0.772 127 S HN 0.445 nan 8.310 nan 0.000 0.529 128 G N -0.418 108.364 108.800 -0.029 0.000 2.205 128 G HA2 -0.090 3.870 3.960 -0.001 0.000 0.180 128 G HA3 -0.090 3.870 3.960 -0.001 0.000 0.180 128 G C 0.034 174.914 174.900 -0.033 0.000 1.004 128 G CA -0.061 45.026 45.100 -0.022 0.000 0.670 128 G HN 0.635 nan 8.290 nan 0.000 0.496 129 T N 0.485 115.003 114.554 -0.059 0.000 2.876 129 T HA 0.761 5.111 4.350 -0.001 0.000 0.289 129 T C -0.196 174.415 174.700 -0.147 0.000 1.014 129 T CA 0.333 62.386 62.100 -0.080 0.000 0.986 129 T CB 2.058 70.886 68.868 -0.066 0.000 1.021 129 T HN 1.369 nan 8.240 nan 0.000 0.458 130 A N 1.874 124.578 122.820 -0.194 0.000 2.287 130 A HA 0.708 5.028 4.320 -0.001 0.000 0.317 130 A C -0.085 177.337 177.584 -0.270 0.000 1.220 130 A CA -0.646 51.176 52.037 -0.357 0.000 0.835 130 A CB 0.675 19.297 19.000 -0.629 0.000 1.180 130 A HN 0.648 nan 8.150 nan 0.000 0.500 131 S N 1.640 117.194 115.700 -0.244 0.000 2.594 131 S HA 0.447 4.917 4.470 -0.001 0.000 0.322 131 S C -0.322 174.193 174.600 -0.141 0.000 1.085 131 S CA -0.424 57.675 58.200 -0.169 0.000 1.116 131 S CB 0.998 64.132 63.200 -0.111 0.000 0.979 131 S HN 0.558 nan 8.310 nan 0.000 0.465 132 V N 4.316 124.142 119.914 -0.146 0.000 2.407 132 V HA 0.452 4.571 4.120 -0.001 0.000 0.278 132 V C -0.087 176.082 176.094 0.124 0.000 1.037 132 V CA -0.586 61.710 62.300 -0.006 0.000 0.900 132 V CB 1.370 33.169 31.823 -0.040 0.000 0.983 132 V HN 0.590 nan 8.190 nan 0.000 0.459 133 V N 4.329 124.455 119.914 0.353 0.000 2.448 133 V HA 0.366 4.486 4.120 -0.001 0.000 0.295 133 V C -0.181 176.304 176.094 0.652 0.000 1.025 133 V CA -0.458 62.126 62.300 0.473 0.000 0.859 133 V CB 1.771 33.783 31.823 0.314 0.000 0.988 133 V HN 1.003 nan 8.190 nan 0.000 0.431 134 c N 6.662 125.630 118.600 0.612 0.000 2.329 134 c HA 0.788 5.358 4.570 -0.001 0.000 0.329 134 c C -0.353 173.912 174.090 0.291 0.000 1.275 134 c CA -0.586 55.942 56.329 0.331 0.000 1.726 134 c CB 0.579 43.059 42.510 -0.049 0.000 2.291 134 c HN 0.832 nan 8.230 nan 0.000 0.514 135 L N 6.289 127.692 121.223 0.299 0.000 2.322 135 L HA 0.757 5.096 4.340 -0.001 0.000 0.281 135 L C -1.249 175.774 176.870 0.256 0.000 1.014 135 L CA -0.123 54.913 54.840 0.326 0.000 0.815 135 L CB 1.389 43.727 42.059 0.465 0.000 1.247 135 L HN 0.552 nan 8.230 nan 0.000 0.421 136 L N 5.150 126.517 121.223 0.240 0.000 2.324 136 L HA 0.501 4.840 4.340 -0.001 0.000 0.274 136 L C -0.499 176.619 176.870 0.413 0.000 1.012 136 L CA -0.090 54.882 54.840 0.220 0.000 0.859 136 L CB 0.821 42.903 42.059 0.039 0.000 1.224 136 L HN 0.593 nan 8.230 nan 0.000 0.429 137 N N 2.584 121.505 118.700 0.368 0.000 2.419 137 N HA 0.348 5.088 4.740 -0.001 0.000 0.277 137 N C -0.602 175.077 175.510 0.282 0.000 1.006 137 N CA -0.218 53.021 53.050 0.315 0.000 0.923 137 N CB 0.626 39.296 38.487 0.305 0.000 1.140 137 N HN 0.352 nan 8.380 nan 0.000 0.488 138 N N 1.626 120.418 118.700 0.153 0.000 2.608 138 N HA -0.219 4.521 4.740 -0.001 0.000 0.273 138 N C -1.554 174.040 175.510 0.141 0.000 1.133 138 N CA 0.899 53.986 53.050 0.062 0.000 0.726 138 N CB -1.434 37.093 38.487 0.066 0.000 0.890 138 N HN 0.483 nan 8.380 nan 0.000 0.548 139 F N -1.020 118.981 119.950 0.085 0.000 2.593 139 F HA 0.828 5.354 4.527 -0.001 0.000 0.320 139 F C -0.670 175.281 175.800 0.252 0.000 1.060 139 F CA -1.407 56.623 58.000 0.049 0.000 0.940 139 F CB 1.593 40.467 39.000 -0.209 0.000 1.268 139 F HN 0.085 nan 8.300 nan 0.000 0.475 140 Y N 2.419 122.925 120.300 0.343 0.000 2.442 140 Y HA 0.592 5.142 4.550 -0.001 0.000 0.330 140 Y C -2.983 173.202 175.900 0.474 0.000 1.100 140 Y CA -2.197 56.131 58.100 0.381 0.000 1.034 140 Y CB 2.558 41.141 38.460 0.206 0.000 1.285 140 Y HN 0.464 nan 8.280 nan 0.000 0.440 141 P HA 0.293 nan 4.420 nan 0.000 0.307 141 P C 0.154 177.499 177.300 0.076 0.000 1.306 141 P CA -0.100 62.712 63.100 -0.481 0.000 0.742 141 P CB 0.865 32.303 31.700 -0.437 0.000 1.349 142 R N -0.162 120.225 120.500 -0.189 0.000 2.119 142 R HA -0.025 4.315 4.340 -0.001 0.000 0.222 142 R C 0.307 176.648 176.300 0.068 0.000 1.088 142 R CA 0.619 56.529 56.100 -0.317 0.000 0.984 142 R CB -0.182 29.613 30.300 -0.842 0.000 0.884 142 R HN 0.483 nan 8.270 nan 0.000 0.447 143 E N 1.346 121.568 120.200 0.036 0.000 2.238 143 E HA 0.189 4.539 4.350 -0.001 0.000 0.264 143 E C -1.124 175.536 176.600 0.101 0.000 1.136 143 E CA 0.172 56.597 56.400 0.041 0.000 0.929 143 E CB 1.056 30.749 29.700 -0.011 0.000 1.010 143 E HN 0.257 nan 8.360 nan 0.000 0.440 144 A N 4.073 126.901 122.820 0.012 0.000 2.408 144 A HA 0.495 4.814 4.320 -0.001 0.000 0.295 144 A C -0.849 176.667 177.584 -0.113 0.000 1.040 144 A CA -1.068 50.896 52.037 -0.122 0.000 0.707 144 A CB 1.315 19.962 19.000 -0.589 0.000 1.235 144 A HN 0.297 nan 8.150 nan 0.000 0.418 145 K N 1.486 121.824 120.400 -0.103 0.000 2.206 145 K HA 0.615 4.934 4.320 -0.001 0.000 0.264 145 K C -0.769 175.756 176.600 -0.125 0.000 0.967 145 K CA -0.563 55.673 56.287 -0.085 0.000 0.844 145 K CB 1.900 34.364 32.500 -0.060 0.000 1.099 145 K HN 0.400 nan 8.250 nan 0.000 0.441 146 V N 2.583 122.424 119.914 -0.121 0.000 2.459 146 V HA 0.313 4.432 4.120 -0.001 0.000 0.295 146 V C -0.340 175.638 176.094 -0.193 0.000 1.029 146 V CA -0.820 61.358 62.300 -0.204 0.000 0.874 146 V CB 1.556 33.251 31.823 -0.214 0.000 0.985 146 V HN 0.643 nan 8.190 nan 0.000 0.438 147 Q N 3.215 122.858 119.800 -0.261 0.000 2.321 147 Q HA 0.463 4.803 4.340 -0.001 0.000 0.270 147 Q C -1.722 174.143 176.000 -0.225 0.000 1.032 147 Q CA -0.279 55.431 55.803 -0.155 0.000 0.784 147 Q CB 1.509 30.194 28.738 -0.088 0.000 1.264 147 Q HN 0.682 nan 8.270 nan 0.000 0.448 148 W N 3.355 124.666 121.300 0.019 0.000 2.365 148 W HA 0.512 5.172 4.660 -0.001 0.000 0.316 148 W C -0.176 176.342 176.519 -0.003 0.000 1.164 148 W CA -0.501 56.862 57.345 0.029 0.000 1.204 148 W CB 1.274 30.768 29.460 0.057 0.000 1.213 148 W HN 0.344 nan 8.180 nan 0.000 0.539 149 K N 2.387 122.937 120.400 0.249 0.000 2.507 149 K HA 0.501 4.820 4.320 -0.001 0.000 0.252 149 K C -1.407 175.198 176.600 0.008 0.000 0.943 149 K CA -0.802 55.532 56.287 0.078 0.000 0.808 149 K CB 2.126 34.630 32.500 0.006 0.000 1.142 149 K HN 0.148 nan 8.250 nan 0.000 0.426 150 V N 3.704 123.549 119.914 -0.116 0.000 2.326 150 V HA 0.116 4.236 4.120 -0.001 0.000 0.281 150 V C -0.410 175.433 176.094 -0.418 0.000 1.015 150 V CA -0.628 61.449 62.300 -0.370 0.000 0.823 150 V CB 1.151 32.722 31.823 -0.420 0.000 1.009 150 V HN 0.868 nan 8.190 nan 0.000 0.436 151 D N 3.850 124.015 120.400 -0.392 0.000 2.708 151 D HA -0.240 4.400 4.640 -0.001 0.000 0.236 151 D C 0.803 177.005 176.300 -0.163 0.000 1.146 151 D CA 1.357 55.209 54.000 -0.246 0.000 0.662 151 D CB -1.149 39.530 40.800 -0.202 0.000 1.059 151 D HN 0.992 nan 8.370 nan 0.000 0.428 152 N N -2.202 116.414 118.700 -0.140 0.000 2.741 152 N HA -0.267 4.473 4.740 -0.001 0.000 0.250 152 N C -0.401 175.063 175.510 -0.076 0.000 1.115 152 N CA 0.960 53.956 53.050 -0.089 0.000 0.724 152 N CB -0.372 38.073 38.487 -0.070 0.000 1.090 152 N HN 0.533 nan 8.380 nan 0.000 0.558 153 A N 0.286 123.048 122.820 -0.097 0.000 2.317 153 A HA 0.590 4.909 4.320 -0.001 0.000 0.327 153 A C 0.016 177.577 177.584 -0.037 0.000 1.178 153 A CA -0.586 51.408 52.037 -0.072 0.000 0.817 153 A CB 0.681 19.620 19.000 -0.100 0.000 1.189 153 A HN 0.184 nan 8.150 nan 0.000 0.489 154 L N 2.646 123.863 121.223 -0.011 0.000 2.455 154 L HA 0.165 4.504 4.340 -0.001 0.000 0.272 154 L C 0.311 177.204 176.870 0.038 0.000 1.174 154 L CA 0.538 55.392 54.840 0.023 0.000 0.869 154 L CB -0.151 41.919 42.059 0.018 0.000 1.130 154 L HN 0.649 nan 8.230 nan 0.000 0.474 155 Q N 2.072 121.926 119.800 0.090 0.000 2.257 155 Q HA 0.385 4.724 4.340 -0.001 0.000 0.255 155 Q C -0.392 175.667 176.000 0.098 0.000 0.920 155 Q CA -0.162 55.698 55.803 0.094 0.000 0.927 155 Q CB 2.249 31.072 28.738 0.142 0.000 1.229 155 Q HN 0.559 nan 8.270 nan 0.000 0.433 156 S N 0.087 115.825 115.700 0.064 0.000 2.594 156 S HA 0.566 5.036 4.470 -0.001 0.000 0.296 156 S C 0.209 174.838 174.600 0.047 0.000 1.124 156 S CA 0.212 58.447 58.200 0.059 0.000 1.011 156 S CB 0.928 64.153 63.200 0.042 0.000 1.016 156 S HN 0.867 nan 8.310 nan 0.000 0.485 157 G N 3.833 112.665 108.800 0.053 0.000 2.295 157 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.287 157 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.287 157 G C 0.028 174.944 174.900 0.027 0.000 1.055 157 G CA 0.571 45.695 45.100 0.040 0.000 0.922 157 G HN 0.982 nan 8.290 nan 0.000 0.503 158 N N -1.335 117.379 118.700 0.023 0.000 2.301 158 N HA 0.260 5.000 4.740 -0.001 0.000 0.247 158 N C 0.043 175.525 175.510 -0.047 0.000 1.347 158 N CA 0.514 53.558 53.050 -0.011 0.000 0.844 158 N CB 0.064 38.540 38.487 -0.018 0.000 1.332 158 N HN 0.950 nan 8.380 nan 0.000 0.494 159 S N -0.759 114.945 115.700 0.006 0.000 2.595 159 S HA 0.676 5.146 4.470 -0.001 0.000 0.281 159 S C -1.000 173.651 174.600 0.086 0.000 1.117 159 S CA -0.615 57.602 58.200 0.028 0.000 0.873 159 S CB 2.626 65.910 63.200 0.140 0.000 1.108 159 S HN 0.121 nan 8.310 nan 0.000 0.477 160 Q N 0.527 120.389 119.800 0.103 0.000 2.359 160 Q HA 0.497 4.836 4.340 -0.001 0.000 0.274 160 Q C -1.220 174.862 176.000 0.137 0.000 1.074 160 Q CA -0.649 55.215 55.803 0.101 0.000 0.810 160 Q CB 2.568 31.343 28.738 0.062 0.000 1.342 160 Q HN 0.877 nan 8.270 nan 0.000 0.427 161 E N 0.195 120.469 120.200 0.124 0.000 2.378 161 E HA 0.789 5.138 4.350 -0.001 0.000 0.265 161 E C -1.208 175.454 176.600 0.104 0.000 0.932 161 E CA -0.868 55.611 56.400 0.132 0.000 0.795 161 E CB 2.388 32.173 29.700 0.141 0.000 1.296 161 E HN 0.306 nan 8.360 nan 0.000 0.438 162 S N 0.212 115.979 115.700 0.111 0.000 2.541 162 S HA 0.523 4.992 4.470 -0.001 0.000 0.271 162 S C -1.656 173.013 174.600 0.116 0.000 1.133 162 S CA -0.607 57.651 58.200 0.097 0.000 0.876 162 S CB 1.708 64.958 63.200 0.083 0.000 1.105 162 S HN 0.421 nan 8.310 nan 0.000 0.470 163 V N 3.201 123.179 119.914 0.106 0.000 2.709 163 V HA 0.578 4.698 4.120 -0.001 0.000 0.308 163 V C 0.402 176.564 176.094 0.113 0.000 1.062 163 V CA -0.845 61.531 62.300 0.126 0.000 0.901 163 V CB 1.878 33.770 31.823 0.115 0.000 1.003 163 V HN 1.018 nan 8.190 nan 0.000 0.425 164 T N 0.703 115.327 114.554 0.116 0.000 2.828 164 T HA 0.452 4.802 4.350 -0.001 0.000 0.290 164 T C -0.041 174.754 174.700 0.158 0.000 1.019 164 T CA -0.676 61.481 62.100 0.095 0.000 1.031 164 T CB 1.078 69.972 68.868 0.043 0.000 1.001 164 T HN 0.583 nan 8.240 nan 0.000 0.531 165 E N 0.881 121.141 120.200 0.100 0.000 2.371 165 E HA 0.111 4.460 4.350 -0.001 0.000 0.257 165 E C 0.296 176.856 176.600 -0.065 0.000 1.134 165 E CA -0.336 56.124 56.400 0.101 0.000 0.919 165 E CB 0.425 30.164 29.700 0.065 0.000 1.025 165 E HN 0.648 nan 8.360 nan 0.000 0.438 166 Q N 1.363 121.036 119.800 -0.212 0.000 2.269 166 Q HA -0.079 4.261 4.340 -0.001 0.000 0.300 166 Q C 0.027 175.875 176.000 -0.254 0.000 1.070 166 Q CA 0.466 55.987 55.803 -0.469 0.000 0.957 166 Q CB 0.397 28.872 28.738 -0.438 0.000 1.131 166 Q HN 0.315 nan 8.270 nan 0.000 0.377 167 D N 1.144 121.388 120.400 -0.260 0.000 2.458 167 D HA -0.059 4.581 4.640 -0.001 0.000 0.243 167 D C 0.624 176.846 176.300 -0.130 0.000 1.146 167 D CA 0.176 54.081 54.000 -0.159 0.000 0.877 167 D CB 0.905 41.618 40.800 -0.145 0.000 1.176 167 D HN 0.625 nan 8.370 nan 0.000 0.461 168 S N 2.963 118.606 115.700 -0.095 0.000 2.607 168 S HA -0.022 4.447 4.470 -0.001 0.000 0.224 168 S C 1.165 175.722 174.600 -0.072 0.000 0.969 168 S CA 0.418 58.568 58.200 -0.083 0.000 0.927 168 S CB 0.345 63.491 63.200 -0.090 0.000 0.772 168 S HN 0.460 nan 8.310 nan 0.000 0.533 169 K N 1.171 121.527 120.400 -0.073 0.000 2.267 169 K HA 0.087 4.407 4.320 -0.001 0.000 0.213 169 K C 1.125 177.685 176.600 -0.067 0.000 1.060 169 K CA 0.970 57.221 56.287 -0.059 0.000 0.935 169 K CB -0.073 32.397 32.500 -0.051 0.000 1.096 169 K HN 0.443 nan 8.250 nan 0.000 0.468 170 D N -0.560 119.790 120.400 -0.083 0.000 2.369 170 D HA 0.063 4.703 4.640 -0.001 0.000 0.211 170 D C 0.193 176.405 176.300 -0.146 0.000 1.077 170 D CA 0.097 54.040 54.000 -0.094 0.000 0.842 170 D CB 0.808 41.567 40.800 -0.069 0.000 0.947 170 D HN -0.034 nan 8.370 nan 0.000 0.509 171 S N -1.016 114.579 115.700 -0.176 0.000 3.490 171 S HA -0.179 4.291 4.470 -0.001 0.000 0.301 171 S C 0.365 174.766 174.600 -0.330 0.000 1.233 171 S CA 0.961 59.008 58.200 -0.256 0.000 0.914 171 S CB -2.173 60.866 63.200 -0.269 0.000 1.047 171 S HN 0.829 nan 8.310 nan 0.000 0.602 172 T N -0.873 113.511 114.554 -0.283 0.000 2.936 172 T HA 0.751 5.101 4.350 -0.001 0.000 0.282 172 T C -0.243 174.172 174.700 -0.474 0.000 1.003 172 T CA -0.617 61.319 62.100 -0.272 0.000 1.005 172 T CB 1.015 69.810 68.868 -0.122 0.000 1.097 172 T HN 0.193 nan 8.240 nan 0.000 0.532 173 Y N -0.462 119.609 120.300 -0.382 0.000 2.496 173 Y HA 0.640 5.190 4.550 -0.001 0.000 0.331 173 Y C 0.613 176.038 175.900 -0.793 0.000 1.140 173 Y CA -0.790 56.959 58.100 -0.586 0.000 1.166 173 Y CB 2.267 40.270 38.460 -0.762 0.000 1.249 173 Y HN 0.705 nan 8.280 nan 0.000 0.479 174 S N 2.058 117.620 115.700 -0.231 0.000 2.536 174 S HA 0.646 5.116 4.470 -0.001 0.000 0.287 174 S C -1.563 173.154 174.600 0.195 0.000 1.101 174 S CA -0.727 57.472 58.200 -0.002 0.000 0.950 174 S CB 1.504 64.738 63.200 0.057 0.000 1.056 174 S HN 0.554 nan 8.310 nan 0.000 0.481 175 L N 2.116 123.582 121.223 0.405 0.000 2.362 175 L HA 0.797 5.136 4.340 -0.001 0.000 0.271 175 L C -0.619 176.393 176.870 0.237 0.000 1.002 175 L CA -0.155 54.877 54.840 0.321 0.000 0.818 175 L CB 2.000 44.277 42.059 0.363 0.000 1.298 175 L HN 0.663 nan 8.230 nan 0.000 0.420 176 S N 2.395 118.209 115.700 0.190 0.000 2.532 176 S HA 0.653 5.122 4.470 -0.001 0.000 0.299 176 S C -1.187 173.530 174.600 0.195 0.000 1.105 176 S CA -0.409 57.905 58.200 0.189 0.000 1.018 176 S CB 1.639 64.929 63.200 0.150 0.000 1.021 176 S HN 0.619 nan 8.310 nan 0.000 0.483 177 S N 3.074 118.927 115.700 0.255 0.000 2.561 177 S HA 0.667 5.136 4.470 -0.001 0.000 0.303 177 S C -1.055 173.816 174.600 0.452 0.000 1.110 177 S CA -0.393 58.008 58.200 0.334 0.000 1.034 177 S CB 1.292 64.693 63.200 0.336 0.000 1.010 177 S HN 0.738 nan 8.310 nan 0.000 0.482 178 T N 5.249 119.985 114.554 0.303 0.000 2.788 178 T HA 0.387 4.737 4.350 -0.001 0.000 0.296 178 T C -0.538 174.126 174.700 -0.061 0.000 1.009 178 T CA -0.360 61.827 62.100 0.145 0.000 0.949 178 T CB 0.770 69.675 68.868 0.062 0.000 0.946 178 T HN 0.534 nan 8.240 nan 0.000 0.453 179 L N 4.392 125.347 121.223 -0.445 0.000 2.331 179 L HA 0.492 4.832 4.340 -0.001 0.000 0.278 179 L C -0.045 176.622 176.870 -0.339 0.000 1.106 179 L CA 0.495 54.929 54.840 -0.678 0.000 0.824 179 L CB 0.736 41.971 42.059 -1.372 0.000 1.142 179 L HN 0.599 nan 8.230 nan 0.000 0.443 180 T N 6.382 120.806 114.554 -0.216 0.000 2.847 180 T HA 0.600 4.949 4.350 -0.001 0.000 0.291 180 T C -0.367 174.280 174.700 -0.087 0.000 0.998 180 T CA -0.424 61.596 62.100 -0.134 0.000 0.967 180 T CB 0.674 69.491 68.868 -0.085 0.000 0.954 180 T HN 0.404 nan 8.240 nan 0.000 0.441 181 L N 1.987 123.168 121.223 -0.070 0.000 2.301 181 L HA 0.688 5.027 4.340 -0.001 0.000 0.264 181 L C 0.676 177.547 176.870 0.002 0.000 1.016 181 L CA -1.220 53.623 54.840 0.005 0.000 0.821 181 L CB 2.159 44.278 42.059 0.101 0.000 1.346 181 L HN 0.701 nan 8.230 nan 0.000 0.429 182 S N -0.339 115.384 115.700 0.039 0.000 2.592 182 S HA 0.167 4.637 4.470 -0.001 0.000 0.271 182 S C 0.814 175.454 174.600 0.066 0.000 1.326 182 S CA -0.527 57.692 58.200 0.032 0.000 1.024 182 S CB 1.510 64.730 63.200 0.034 0.000 0.921 182 S HN 0.738 nan 8.310 nan 0.000 0.527 183 K N 1.480 121.905 120.400 0.042 0.000 2.034 183 K HA -0.228 4.092 4.320 -0.001 0.000 0.214 183 K C 2.244 178.916 176.600 0.121 0.000 1.051 183 K CA 1.712 58.043 56.287 0.073 0.000 0.931 183 K CB -0.960 31.562 32.500 0.038 0.000 0.715 183 K HN 0.835 nan 8.250 nan 0.000 0.446 184 A N 1.281 124.146 122.820 0.076 0.000 1.940 184 A HA -0.195 4.124 4.320 -0.001 0.000 0.219 184 A C 1.629 179.251 177.584 0.063 0.000 1.176 184 A CA 2.156 54.227 52.037 0.058 0.000 0.631 184 A CB -0.523 18.497 19.000 0.033 0.000 0.814 184 A HN 0.410 nan 8.150 nan 0.000 0.446 185 D N -2.340 118.119 120.400 0.098 0.000 2.224 185 D HA -0.065 4.575 4.640 -0.001 0.000 0.205 185 D C 1.529 177.962 176.300 0.223 0.000 0.965 185 D CA 0.899 54.976 54.000 0.128 0.000 0.852 185 D CB -0.257 40.636 40.800 0.155 0.000 0.947 185 D HN 0.596 nan 8.370 nan 0.000 0.494 186 Y N 1.878 122.246 120.300 0.114 0.000 2.220 186 Y HA -0.101 4.449 4.550 -0.001 0.000 0.291 186 Y C 1.840 177.847 175.900 0.179 0.000 1.129 186 Y CA 1.193 59.399 58.100 0.176 0.000 1.161 186 Y CB 0.161 38.649 38.460 0.047 0.000 0.997 186 Y HN -0.121 nan 8.280 nan 0.000 0.522 187 E N 0.305 120.561 120.200 0.093 0.000 2.338 187 E HA -0.176 4.173 4.350 -0.001 0.000 0.197 187 E C 1.831 178.367 176.600 -0.107 0.000 1.007 187 E CA 0.792 57.185 56.400 -0.012 0.000 0.849 187 E CB -0.236 29.486 29.700 0.036 0.000 0.774 187 E HN 0.521 nan 8.360 nan 0.000 0.506 188 K N 0.137 120.419 120.400 -0.197 0.000 2.211 188 K HA -0.070 4.249 4.320 -0.001 0.000 0.203 188 K C 0.249 176.489 176.600 -0.600 0.000 1.050 188 K CA 0.838 56.855 56.287 -0.451 0.000 0.945 188 K CB 0.084 32.178 32.500 -0.678 0.000 0.732 188 K HN 0.276 nan 8.250 nan 0.000 0.451 189 H N -2.111 116.908 119.070 -0.084 0.000 2.834 189 H HA 0.181 4.737 4.556 -0.001 0.000 0.369 189 H C 0.370 175.566 175.328 -0.220 0.000 1.174 189 H CA -0.832 55.094 56.048 -0.202 0.000 1.165 189 H CB 2.088 31.627 29.762 -0.372 0.000 1.820 189 H HN -0.274 nan 8.280 nan 0.000 0.558 190 K N 0.432 120.756 120.400 -0.126 0.000 2.214 190 K HA 0.205 4.525 4.320 -0.001 0.000 0.210 190 K C -0.225 176.269 176.600 -0.177 0.000 1.036 190 K CA 0.210 56.434 56.287 -0.104 0.000 0.958 190 K CB 0.620 33.078 32.500 -0.071 0.000 0.973 190 K HN 0.279 nan 8.250 nan 0.000 0.466 191 V N 2.342 122.080 119.914 -0.292 0.000 2.383 191 V HA 0.362 4.482 4.120 -0.001 0.000 0.275 191 V C -1.578 174.204 176.094 -0.520 0.000 1.036 191 V CA -0.634 61.483 62.300 -0.305 0.000 0.889 191 V CB 0.495 32.208 31.823 -0.183 0.000 0.985 191 V HN 0.256 nan 8.190 nan 0.000 0.459 192 Y N 5.321 125.345 120.300 -0.460 0.000 2.328 192 Y HA 0.763 5.313 4.550 -0.001 0.000 0.337 192 Y C 0.447 176.219 175.900 -0.214 0.000 0.966 192 Y CA -0.187 57.694 58.100 -0.366 0.000 1.136 192 Y CB 1.932 40.070 38.460 -0.537 0.000 1.170 192 Y HN 0.816 nan 8.280 nan 0.000 0.470 193 A N 1.970 124.861 122.820 0.118 0.000 2.380 193 A HA 0.721 5.041 4.320 -0.001 0.000 0.315 193 A C -1.396 176.251 177.584 0.104 0.000 1.101 193 A CA -0.702 51.384 52.037 0.081 0.000 0.771 193 A CB 1.247 20.242 19.000 -0.008 0.000 1.287 193 A HN 0.842 nan 8.150 nan 0.000 0.436 194 c N 1.768 120.319 118.600 -0.081 0.000 2.356 194 c HA 0.633 5.202 4.570 -0.001 0.000 0.324 194 c C -0.382 173.542 174.090 -0.277 0.000 1.167 194 c CA -0.377 55.723 56.329 -0.381 0.000 1.420 194 c CB -0.463 41.740 42.510 -0.512 0.000 2.036 194 c HN 0.911 nan 8.230 nan 0.000 0.435 195 E N 4.320 124.360 120.200 -0.266 0.000 2.115 195 E HA 0.556 4.906 4.350 -0.001 0.000 0.282 195 E C -1.103 175.378 176.600 -0.198 0.000 0.987 195 E CA -0.255 56.036 56.400 -0.182 0.000 0.797 195 E CB 1.302 30.929 29.700 -0.123 0.000 1.086 195 E HN 0.642 nan 8.360 nan 0.000 0.397 196 V N 4.349 124.161 119.914 -0.170 0.000 2.384 196 V HA 0.302 4.422 4.120 -0.001 0.000 0.287 196 V C -0.156 175.867 176.094 -0.118 0.000 1.020 196 V CA -0.628 61.571 62.300 -0.168 0.000 0.850 196 V CB 1.802 33.511 31.823 -0.190 0.000 0.987 196 V HN 0.702 nan 8.190 nan 0.000 0.436 197 T N 4.841 119.333 114.554 -0.102 0.000 2.794 197 T HA 0.608 4.957 4.350 -0.001 0.000 0.280 197 T C -0.659 174.029 174.700 -0.020 0.000 0.987 197 T CA -0.368 61.694 62.100 -0.062 0.000 0.993 197 T CB 0.889 69.721 68.868 -0.060 0.000 0.939 197 T HN 0.823 nan 8.240 nan 0.000 0.449 198 H N 1.260 120.255 119.070 -0.125 0.000 3.037 198 H HA 0.204 4.760 4.556 -0.001 0.000 0.336 198 H C 0.366 175.654 175.328 -0.067 0.000 1.323 198 H CA -0.503 55.471 56.048 -0.123 0.000 1.159 198 H CB 1.935 31.585 29.762 -0.186 0.000 1.882 198 H HN 0.655 nan 8.280 nan 0.000 0.535 199 Q N 1.729 120.966 119.800 -0.939 0.000 2.124 199 Q HA -0.076 4.264 4.340 -0.001 0.000 0.202 199 Q C 1.521 177.351 176.000 -0.282 0.000 0.977 199 Q CA 1.939 57.416 55.803 -0.543 0.000 0.850 199 Q CB -0.233 28.193 28.738 -0.520 0.000 0.901 199 Q HN 0.809 nan 8.270 nan 0.000 0.429 200 G N 0.075 108.773 108.800 -0.171 0.000 2.484 200 G HA2 -0.043 3.916 3.960 -0.001 0.000 0.218 200 G HA3 -0.043 3.916 3.960 -0.001 0.000 0.218 200 G C 0.275 175.233 174.900 0.096 0.000 1.130 200 G CA -0.010 45.167 45.100 0.128 0.000 0.784 200 G HN 0.129 nan 8.290 nan 0.000 0.543 201 L N 1.833 123.107 121.223 0.084 0.000 2.265 201 L HA 0.280 4.619 4.340 -0.001 0.000 0.288 201 L C 1.792 178.658 176.870 -0.007 0.000 1.058 201 L CA -0.202 54.657 54.840 0.032 0.000 0.809 201 L CB 1.381 43.455 42.059 0.025 0.000 1.179 201 L HN 0.182 nan 8.230 nan 0.000 0.429 202 S N 1.260 116.956 115.700 -0.007 0.000 2.356 202 S HA -0.043 4.427 4.470 -0.001 0.000 0.223 202 S C 0.953 175.539 174.600 -0.023 0.000 1.032 202 S CA 0.785 58.975 58.200 -0.016 0.000 1.005 202 S CB -0.069 63.125 63.200 -0.011 0.000 0.867 202 S HN 0.556 nan 8.310 nan 0.000 0.449 203 S N 2.241 117.928 115.700 -0.022 0.000 2.513 203 S HA 0.607 5.076 4.470 -0.001 0.000 0.299 203 S C -2.971 171.609 174.600 -0.033 0.000 1.087 203 S CA -1.928 56.255 58.200 -0.028 0.000 1.012 203 S CB 1.179 64.363 63.200 -0.026 0.000 1.044 203 S HN 0.246 nan 8.310 nan 0.000 0.485 204 P HA 0.093 nan 4.420 nan 0.000 0.266 204 P C -0.898 176.367 177.300 -0.059 0.000 1.195 204 P CA -0.176 62.893 63.100 -0.053 0.000 0.768 204 P CB 0.324 31.989 31.700 -0.057 0.000 0.838 205 V N 3.752 123.621 119.914 -0.074 0.000 2.427 205 V HA 0.300 4.419 4.120 -0.001 0.000 0.286 205 V C 0.455 176.490 176.094 -0.099 0.000 1.034 205 V CA -0.027 62.224 62.300 -0.082 0.000 0.893 205 V CB 1.622 33.392 31.823 -0.090 0.000 0.982 205 V HN 0.581 nan 8.190 nan 0.000 0.452 206 T N 5.585 120.087 114.554 -0.088 0.000 2.792 206 T HA 0.483 4.833 4.350 -0.001 0.000 0.280 206 T C -0.483 174.170 174.700 -0.079 0.000 0.990 206 T CA -0.830 61.217 62.100 -0.089 0.000 0.960 206 T CB 1.109 69.934 68.868 -0.071 0.000 0.939 206 T HN 0.411 nan 8.240 nan 0.000 0.439 207 K N 2.551 122.902 120.400 -0.082 0.000 2.244 207 K HA 0.704 5.024 4.320 -0.001 0.000 0.260 207 K C -0.276 176.334 176.600 0.018 0.000 0.951 207 K CA -0.645 55.613 56.287 -0.048 0.000 0.826 207 K CB 2.081 34.531 32.500 -0.083 0.000 1.108 207 K HN 0.807 nan 8.250 nan 0.000 0.433 208 S N 1.444 117.178 115.700 0.057 0.000 2.661 208 S HA 0.842 5.312 4.470 -0.001 0.000 0.285 208 S C -0.731 173.994 174.600 0.208 0.000 1.138 208 S CA -0.889 57.364 58.200 0.088 0.000 0.855 208 S CB 1.285 64.486 63.200 0.002 0.000 1.136 208 S HN 0.510 nan 8.310 nan 0.000 0.484 209 F N -1.022 119.003 119.950 0.125 0.000 2.645 209 F HA 0.757 5.284 4.527 -0.001 0.000 0.310 209 F C -1.519 174.372 175.800 0.152 0.000 1.102 209 F CA -1.062 57.012 58.000 0.123 0.000 0.952 209 F CB 1.089 40.168 39.000 0.132 0.000 1.326 209 F HN 0.478 nan 8.300 nan 0.000 0.456 210 N N 1.533 120.404 118.700 0.285 0.000 2.372 210 N HA 0.325 5.065 4.740 -0.001 0.000 0.291 210 N C -1.209 174.525 175.510 0.374 0.000 1.024 210 N CA -0.885 52.280 53.050 0.192 0.000 0.873 210 N CB 2.010 40.560 38.487 0.106 0.000 1.206 210 N HN 0.748 nan 8.380 nan 0.000 0.486 211 R N 0.891 121.598 120.500 0.345 0.000 2.399 211 R HA 0.534 4.874 4.340 -0.001 0.000 0.324 211 R C 0.625 177.039 176.300 0.190 0.000 1.030 211 R CA -0.491 55.810 56.100 0.336 0.000 0.984 211 R CB -0.381 30.062 30.300 0.238 0.000 0.961 211 R HN 0.629 nan 8.270 nan 0.000 0.433 212 G N 0.000 108.906 108.800 0.176 0.000 5.446 212 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 212 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 212 G CA 0.000 45.169 45.100 0.115 0.000 0.502 212 G HN 0.000 nan 8.290 nan 0.000 0.925