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 3o6m_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVVMTQTPLT LSVTIGQPAS IScKSGQSLL YSDGKTYLNW LLQRPGQSPK DATA SEQUENCE RLIYLVSKLD SGVPDRFTGS GSGTDFTLKI SRVEAEDLGI YYcWQGTHFP DATA SEQUENCE RTFGGGTKLE IKRADAAPTV SIFPPSSEQL TSGGASVVcF LNNFYPKDIN DATA SEQUENCE VKWKIDGSER QNGVLNSWTD QDSKDSTYSM SSTLTLTKDE YERHNSYTcE DATA SEQUENCE ATHKTSTSPI VKSFNR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.302 176.300 0.003 0.000 2.045 1 D CA 0.000 54.002 54.000 0.004 0.000 0.868 1 D CB 0.000 40.805 40.800 0.009 0.000 0.688 2 V N 2.922 122.841 119.914 0.009 0.000 2.521 2 V HA 0.303 4.417 4.120 -0.010 0.000 0.286 2 V C 0.404 176.515 176.094 0.030 0.000 1.034 2 V CA -0.379 61.932 62.300 0.019 0.000 1.045 2 V CB 1.241 33.099 31.823 0.058 0.000 0.974 2 V HN 0.057 nan 8.190 nan 0.000 0.480 3 V N 7.228 127.161 119.914 0.033 0.000 2.530 3 V HA 0.334 4.448 4.120 -0.010 0.000 0.282 3 V C 0.281 176.406 176.094 0.052 0.000 1.048 3 V CA -0.248 62.077 62.300 0.042 0.000 0.997 3 V CB 1.269 33.115 31.823 0.039 0.000 0.987 3 V HN 0.712 nan 8.190 nan 0.000 0.477 4 M N 4.119 123.754 119.600 0.059 0.000 2.190 4 M HA 0.408 4.882 4.480 -0.010 0.000 0.312 4 M C -0.424 175.921 176.300 0.076 0.000 0.990 4 M CA -0.201 55.134 55.300 0.058 0.000 0.927 4 M CB 1.428 34.053 32.600 0.041 0.000 1.571 4 M HN 0.532 nan 8.290 nan 0.000 0.427 5 T N 3.445 118.046 114.554 0.079 0.000 2.815 5 T HA 0.480 4.825 4.350 -0.010 0.000 0.289 5 T C -0.171 174.590 174.700 0.101 0.000 1.000 5 T CA -0.504 61.647 62.100 0.085 0.000 0.958 5 T CB 1.621 70.534 68.868 0.075 0.000 0.944 5 T HN 0.515 nan 8.240 nan 0.000 0.442 6 Q N 1.801 121.667 119.800 0.110 0.000 2.235 6 Q HA 0.706 5.040 4.340 -0.010 0.000 0.256 6 Q C -0.181 175.891 176.000 0.120 0.000 0.951 6 Q CA -0.809 55.078 55.803 0.141 0.000 0.890 6 Q CB 1.745 30.578 28.738 0.158 0.000 1.279 6 Q HN 0.778 nan 8.270 nan 0.000 0.444 7 T N -0.879 113.753 114.554 0.131 0.000 2.993 7 T HA 0.579 4.923 4.350 -0.010 0.000 0.312 7 T C -2.791 171.962 174.700 0.088 0.000 1.115 7 T CA -1.717 60.438 62.100 0.092 0.000 1.027 7 T CB 1.816 70.730 68.868 0.076 0.000 1.116 7 T HN 0.285 nan 8.240 nan 0.000 0.464 8 P HA 0.303 nan 4.420 nan 0.000 0.279 8 P C 0.670 178.000 177.300 0.050 0.000 1.282 8 P CA -0.726 62.401 63.100 0.045 0.000 0.788 8 P CB 0.789 32.507 31.700 0.030 0.000 1.139 9 L N -0.880 120.363 121.223 0.034 0.000 2.049 9 L HA 0.047 4.382 4.340 -0.010 0.000 0.203 9 L C 1.644 178.532 176.870 0.030 0.000 1.074 9 L CA 2.006 56.863 54.840 0.029 0.000 0.749 9 L CB -2.094 39.972 42.059 0.013 0.000 0.907 9 L HN 0.546 nan 8.230 nan 0.000 0.439 10 T N -2.261 112.308 114.554 0.025 0.000 2.930 10 T HA 0.624 4.968 4.350 -0.010 0.000 0.290 10 T C -0.889 173.835 174.700 0.039 0.000 1.052 10 T CA -0.673 61.450 62.100 0.039 0.000 1.017 10 T CB 2.619 71.509 68.868 0.037 0.000 1.137 10 T HN -0.052 nan 8.240 nan 0.000 0.511 11 L N 2.028 123.283 121.223 0.053 0.000 2.528 11 L HA 0.598 4.932 4.340 -0.010 0.000 0.267 11 L C -0.438 176.469 176.870 0.062 0.000 0.961 11 L CA -0.247 54.617 54.840 0.040 0.000 0.866 11 L CB 2.113 44.181 42.059 0.016 0.000 1.248 11 L HN 1.001 nan 8.230 nan 0.000 0.404 12 S N 3.723 119.464 115.700 0.069 0.000 2.554 12 S HA 0.855 5.319 4.470 -0.010 0.000 0.278 12 S C -0.351 174.291 174.600 0.070 0.000 1.242 12 S CA -0.582 57.681 58.200 0.105 0.000 1.051 12 S CB 1.991 65.285 63.200 0.157 0.000 0.986 12 S HN 0.754 nan 8.310 nan 0.000 0.502 13 V N 1.339 121.293 119.914 0.065 0.000 3.182 13 V HA 0.738 4.852 4.120 -0.010 0.000 0.308 13 V C -1.170 174.938 176.094 0.023 0.000 1.240 13 V CA -0.548 61.768 62.300 0.026 0.000 1.063 13 V CB 2.398 34.216 31.823 -0.010 0.000 1.076 13 V HN 1.045 nan 8.190 nan 0.000 0.446 14 T N 4.234 118.788 114.554 -0.001 0.000 2.786 14 T HA 0.539 4.883 4.350 -0.010 0.000 0.283 14 T C -0.065 174.623 174.700 -0.020 0.000 0.992 14 T CA -0.165 61.931 62.100 -0.006 0.000 0.954 14 T CB 0.858 69.723 68.868 -0.005 0.000 0.934 14 T HN 0.598 nan 8.240 nan 0.000 0.440 15 I N 3.014 123.572 120.570 -0.019 0.000 2.996 15 I HA 0.017 4.181 4.170 -0.010 0.000 0.310 15 I C 1.578 177.679 176.117 -0.027 0.000 1.225 15 I CA 1.481 62.767 61.300 -0.022 0.000 1.442 15 I CB -0.020 37.968 38.000 -0.020 0.000 1.334 15 I HN 1.084 nan 8.210 nan 0.000 0.550 16 G N 4.389 113.169 108.800 -0.033 0.000 2.284 16 G HA2 -0.188 3.766 3.960 -0.010 0.000 0.230 16 G HA3 -0.188 3.766 3.960 -0.010 0.000 0.230 16 G C 0.238 175.111 174.900 -0.045 0.000 1.021 16 G CA -0.471 44.608 45.100 -0.035 0.000 0.619 16 G HN 0.519 nan 8.290 nan 0.000 0.510 17 Q N 1.448 121.220 119.800 -0.048 0.000 2.205 17 Q HA 0.541 4.875 4.340 -0.010 0.000 0.249 17 Q C -2.153 173.800 176.000 -0.079 0.000 0.948 17 Q CA -1.915 53.856 55.803 -0.053 0.000 0.895 17 Q CB 1.656 30.370 28.738 -0.039 0.000 1.249 17 Q HN 0.327 nan 8.270 nan 0.000 0.458 18 P HA 0.321 nan 4.420 nan 0.000 0.274 18 P C -1.316 175.911 177.300 -0.122 0.000 1.260 18 P CA -0.196 62.835 63.100 -0.114 0.000 0.793 18 P CB 0.643 32.285 31.700 -0.096 0.000 1.048 19 A N -0.133 122.592 122.820 -0.158 0.000 2.589 19 A HA 0.611 4.925 4.320 -0.010 0.000 0.296 19 A C -0.790 176.686 177.584 -0.180 0.000 1.062 19 A CA -0.327 51.617 52.037 -0.155 0.000 0.686 19 A CB 1.034 19.927 19.000 -0.179 0.000 1.282 19 A HN 0.617 nan 8.150 nan 0.000 0.404 20 S N 0.773 116.386 115.700 -0.144 0.000 2.569 20 S HA 0.899 5.363 4.470 -0.010 0.000 0.280 20 S C -0.946 173.581 174.600 -0.122 0.000 1.111 20 S CA -0.561 57.546 58.200 -0.156 0.000 0.887 20 S CB 1.197 64.327 63.200 -0.116 0.000 1.095 20 S HN 0.844 nan 8.310 nan 0.000 0.476 21 I N 1.611 122.098 120.570 -0.138 0.000 2.828 21 I HA 0.637 4.801 4.170 -0.010 0.000 0.302 21 I C -0.321 175.847 176.117 0.085 0.000 1.101 21 I CA -0.600 60.680 61.300 -0.033 0.000 1.031 21 I CB 2.472 40.429 38.000 -0.073 0.000 1.231 21 I HN 0.771 nan 8.210 nan 0.000 0.427 22 S N 3.393 119.224 115.700 0.218 0.000 2.568 22 S HA 0.719 5.183 4.470 -0.010 0.000 0.293 22 S C -1.419 173.413 174.600 0.387 0.000 1.089 22 S CA -0.464 57.912 58.200 0.294 0.000 0.945 22 S CB 1.771 65.067 63.200 0.161 0.000 1.077 22 S HN 0.797 nan 8.310 nan 0.000 0.485 23 c N 5.290 124.129 118.600 0.399 0.000 2.599 23 c HA 0.649 5.213 4.570 -0.010 0.000 0.354 23 c C -1.355 172.901 174.090 0.277 0.000 1.092 23 c CA -0.619 55.870 56.329 0.267 0.000 1.280 23 c CB 0.171 42.714 42.510 0.054 0.000 1.829 23 c HN 0.955 nan 8.230 nan 0.000 0.454 24 K N 4.249 124.760 120.400 0.187 0.000 2.182 24 K HA 0.617 4.931 4.320 -0.010 0.000 0.262 24 K C -0.100 176.592 176.600 0.153 0.000 0.957 24 K CA -0.144 56.248 56.287 0.174 0.000 0.842 24 K CB 2.035 34.600 32.500 0.107 0.000 1.099 24 K HN 0.812 nan 8.250 nan 0.000 0.438 25 S N -0.266 115.545 115.700 0.185 0.000 2.565 25 S HA 0.326 4.790 4.470 -0.010 0.000 0.290 25 S C 1.053 175.714 174.600 0.102 0.000 1.150 25 S CA -0.775 57.510 58.200 0.140 0.000 1.058 25 S CB 1.612 64.924 63.200 0.188 0.000 1.032 25 S HN 0.755 nan 8.310 nan 0.000 0.510 26 G N -0.111 108.731 108.800 0.071 0.000 2.650 26 G HA2 0.185 4.139 3.960 -0.010 0.000 0.214 26 G HA3 0.185 4.139 3.960 -0.010 0.000 0.214 26 G C 0.320 175.245 174.900 0.041 0.000 1.136 26 G CA 0.443 45.571 45.100 0.047 0.000 0.789 26 G HN 0.903 nan 8.290 nan 0.000 0.536 27 Q N -0.804 119.031 119.800 0.059 0.000 2.522 27 Q HA 0.433 4.767 4.340 -0.010 0.000 0.285 27 Q C -1.328 174.751 176.000 0.132 0.000 0.982 27 Q CA -0.711 55.124 55.803 0.053 0.000 0.805 27 Q CB 0.826 29.546 28.738 -0.030 0.000 1.457 27 Q HN -0.023 nan 8.270 nan 0.000 0.394 28 S N 1.272 117.063 115.700 0.152 0.000 2.560 28 S HA 0.181 4.645 4.470 -0.010 0.000 0.284 28 S C 0.759 175.557 174.600 0.330 0.000 1.327 28 S CA -0.166 58.161 58.200 0.211 0.000 1.055 28 S CB 0.127 63.427 63.200 0.167 0.000 0.868 28 S HN 0.559 nan 8.310 nan 0.000 0.506 29 L N 4.333 125.730 121.223 0.290 0.000 2.607 29 L HA 0.314 4.649 4.340 -0.010 0.000 0.228 29 L C 0.829 177.809 176.870 0.182 0.000 1.123 29 L CA -0.072 54.900 54.840 0.221 0.000 0.890 29 L CB -0.096 42.056 42.059 0.155 0.000 1.103 29 L HN 0.540 nan 8.230 nan 0.000 0.468 30 L N 0.865 122.210 121.223 0.204 0.000 2.462 30 L HA 0.028 4.362 4.340 -0.010 0.000 0.272 30 L C -0.518 176.493 176.870 0.234 0.000 1.166 30 L CA 0.098 55.044 54.840 0.178 0.000 0.880 30 L CB 0.511 42.649 42.059 0.132 0.000 1.142 30 L HN 0.018 nan 8.230 nan 0.000 0.473 31 Y N 3.064 123.419 120.300 0.092 0.000 2.419 31 Y HA 0.122 4.666 4.550 -0.009 0.000 0.328 31 Y C 1.021 176.968 175.900 0.079 0.000 1.162 31 Y CA -0.951 57.205 58.100 0.094 0.000 1.174 31 Y CB 1.611 40.170 38.460 0.166 0.000 1.228 31 Y HN 0.647 nan 8.280 nan 0.000 0.473 32 S N 2.080 117.464 115.700 -0.526 0.000 3.397 32 S HA -0.021 4.443 4.470 -0.010 0.000 0.242 32 S C -0.101 174.236 174.600 -0.438 0.000 1.173 32 S CA 0.691 58.613 58.200 -0.463 0.000 1.225 32 S CB -1.020 61.898 63.200 -0.471 0.000 1.188 32 S HN 0.743 nan 8.310 nan 0.000 0.459 33 D N -1.986 118.308 120.400 -0.176 0.000 2.530 33 D HA 0.150 4.785 4.640 -0.010 0.000 0.290 33 D C 1.178 177.513 176.300 0.059 0.000 1.398 33 D CA 0.362 54.361 54.000 -0.002 0.000 0.848 33 D CB -0.507 40.402 40.800 0.182 0.000 1.279 33 D HN 0.616 nan 8.370 nan 0.000 0.483 34 G N 0.911 109.736 108.800 0.041 0.000 2.284 34 G HA2 -0.302 3.652 3.960 -0.010 0.000 0.247 34 G HA3 -0.302 3.652 3.960 -0.010 0.000 0.247 34 G C 0.171 175.083 174.900 0.020 0.000 1.012 34 G CA 0.421 45.538 45.100 0.029 0.000 0.618 34 G HN 0.459 nan 8.290 nan 0.000 0.521 35 K N 1.042 121.463 120.400 0.035 0.000 2.143 35 K HA 0.533 4.847 4.320 -0.010 0.000 0.272 35 K C -0.646 175.822 176.600 -0.221 0.000 1.001 35 K CA -0.096 56.101 56.287 -0.149 0.000 0.915 35 K CB 1.334 33.674 32.500 -0.267 0.000 1.047 35 K HN 0.070 nan 8.250 nan 0.000 0.458 36 T N 3.112 117.468 114.554 -0.330 0.000 2.821 36 T HA 0.216 4.560 4.350 -0.010 0.000 0.307 36 T C -0.669 173.787 174.700 -0.406 0.000 1.034 36 T CA -0.495 61.478 62.100 -0.211 0.000 0.953 36 T CB -0.089 68.763 68.868 -0.026 0.000 0.968 36 T HN 0.297 nan 8.240 nan 0.000 0.462 37 Y N 4.035 124.241 120.300 -0.157 0.000 2.667 37 Y HA 0.351 4.896 4.550 -0.010 0.000 0.340 37 Y C 0.338 175.993 175.900 -0.409 0.000 1.303 37 Y CA -0.734 57.215 58.100 -0.253 0.000 1.769 37 Y CB 0.053 38.364 38.460 -0.248 0.000 1.804 37 Y HN 0.293 nan 8.280 nan 0.000 0.451 38 L N 3.797 124.780 121.223 -0.401 0.000 2.349 38 L HA 0.530 4.865 4.340 -0.010 0.000 0.278 38 L C -1.348 175.153 176.870 -0.615 0.000 0.996 38 L CA -0.307 54.154 54.840 -0.632 0.000 0.825 38 L CB 1.287 42.792 42.059 -0.922 0.000 1.243 38 L HN 0.518 nan 8.230 nan 0.000 0.412 39 N N 4.078 122.265 118.700 -0.856 0.000 2.272 39 N HA 0.439 5.173 4.740 -0.010 0.000 0.305 39 N C -1.657 173.503 175.510 -0.582 0.000 1.103 39 N CA -0.360 52.237 53.050 -0.755 0.000 0.791 39 N CB 1.972 39.580 38.487 -1.464 0.000 1.356 39 N HN 0.474 nan 8.380 nan 0.000 0.486 40 W N 1.522 122.769 121.300 -0.087 0.000 2.666 40 W HA 0.534 5.188 4.660 -0.010 0.000 0.334 40 W C -0.387 176.261 176.519 0.214 0.000 1.051 40 W CA -0.773 56.640 57.345 0.114 0.000 1.224 40 W CB 1.121 30.666 29.460 0.142 0.000 1.405 40 W HN 0.315 nan 8.180 nan 0.000 0.513 41 L N 1.983 123.541 121.223 0.557 0.000 2.371 41 L HA 0.847 5.181 4.340 -0.010 0.000 0.262 41 L C -1.631 175.421 176.870 0.304 0.000 1.006 41 L CA -1.452 53.635 54.840 0.411 0.000 0.818 41 L CB 1.089 43.404 42.059 0.427 0.000 1.354 41 L HN 0.320 nan 8.230 nan 0.000 0.415 42 L N 1.700 122.976 121.223 0.089 0.000 2.322 42 L HA 0.624 4.958 4.340 -0.010 0.000 0.281 42 L C -0.553 176.294 176.870 -0.039 0.000 1.014 42 L CA -0.016 54.727 54.840 -0.161 0.000 0.815 42 L CB 1.634 43.504 42.059 -0.316 0.000 1.247 42 L HN 0.943 nan 8.230 nan 0.000 0.421 43 Q N 4.707 124.498 119.800 -0.014 0.000 2.368 43 Q HA 0.457 4.791 4.340 -0.010 0.000 0.263 43 Q C -0.781 175.204 176.000 -0.025 0.000 1.009 43 Q CA -0.591 55.225 55.803 0.022 0.000 0.818 43 Q CB 0.900 29.710 28.738 0.120 0.000 1.239 43 Q HN 0.669 nan 8.270 nan 0.000 0.464 44 R N 3.582 124.065 120.500 -0.028 0.000 2.641 44 R HA 0.285 4.619 4.340 -0.010 0.000 0.269 44 R C -2.200 174.103 176.300 0.004 0.000 1.074 44 R CA -1.682 54.410 56.100 -0.013 0.000 1.133 44 R CB 0.024 30.322 30.300 -0.004 0.000 1.029 44 R HN 0.493 nan 8.270 nan 0.000 0.488 45 P HA -0.023 nan 4.420 nan 0.000 0.267 45 P C 0.467 177.772 177.300 0.008 0.000 1.205 45 P CA 0.530 63.638 63.100 0.014 0.000 0.765 45 P CB 0.546 32.253 31.700 0.012 0.000 0.828 46 G N 1.534 110.340 108.800 0.010 0.000 2.166 46 G HA2 -0.276 3.678 3.960 -0.010 0.000 0.260 46 G HA3 -0.276 3.678 3.960 -0.010 0.000 0.260 46 G C 0.137 175.036 174.900 -0.002 0.000 0.986 46 G CA 0.116 45.218 45.100 0.003 0.000 0.683 46 G HN 0.614 nan 8.290 nan 0.000 0.527 47 Q N -0.404 119.395 119.800 -0.003 0.000 2.333 47 Q HA 0.655 4.989 4.340 -0.010 0.000 0.266 47 Q C 0.436 176.429 176.000 -0.012 0.000 1.053 47 Q CA -0.145 55.654 55.803 -0.007 0.000 0.890 47 Q CB 1.546 30.281 28.738 -0.005 0.000 1.337 47 Q HN 0.496 nan 8.270 nan 0.000 0.474 48 S N 0.172 115.862 115.700 -0.017 0.000 2.646 48 S HA 0.510 4.974 4.470 -0.010 0.000 0.276 48 S C -2.506 172.082 174.600 -0.020 0.000 1.222 48 S CA -1.362 56.822 58.200 -0.026 0.000 1.014 48 S CB 0.742 63.923 63.200 -0.031 0.000 0.991 48 S HN 0.301 nan 8.310 nan 0.000 0.533 49 P HA 0.248 nan 4.420 nan 0.000 0.266 49 P C -0.838 176.470 177.300 0.013 0.000 1.193 49 P CA 0.027 63.123 63.100 -0.006 0.000 0.770 49 P CB 0.277 31.951 31.700 -0.043 0.000 0.836 50 K N 2.316 122.736 120.400 0.034 0.000 2.502 50 K HA 0.289 4.603 4.320 -0.010 0.000 0.254 50 K C -0.358 176.285 176.600 0.071 0.000 0.947 50 K CA -0.784 55.521 56.287 0.030 0.000 0.834 50 K CB 0.969 33.468 32.500 -0.002 0.000 1.112 50 K HN 0.213 nan 8.250 nan 0.000 0.427 51 R N 3.446 124.001 120.500 0.090 0.000 2.640 51 R HA 0.013 4.347 4.340 -0.010 0.000 0.270 51 R C -0.106 176.252 176.300 0.097 0.000 1.024 51 R CA 0.307 56.491 56.100 0.139 0.000 1.085 51 R CB 0.369 30.743 30.300 0.123 0.000 0.963 51 R HN 0.628 nan 8.270 nan 0.000 0.426 52 L N 4.347 125.654 121.223 0.139 0.000 2.666 52 L HA 0.426 4.760 4.340 -0.010 0.000 0.184 52 L C -0.233 176.712 176.870 0.126 0.000 1.092 52 L CA 0.728 55.603 54.840 0.059 0.000 0.857 52 L CB 0.527 42.650 42.059 0.106 0.000 1.281 52 L HN 0.535 nan 8.230 nan 0.000 0.489 53 I N -0.616 120.095 120.570 0.236 0.000 2.769 53 I HA 0.300 4.464 4.170 -0.010 0.000 0.298 53 I C -1.184 175.074 176.117 0.235 0.000 1.128 53 I CA -0.664 60.769 61.300 0.223 0.000 1.031 53 I CB 1.949 40.112 38.000 0.272 0.000 1.235 53 I HN 0.163 nan 8.210 nan 0.000 0.423 54 Y N 2.063 122.358 120.300 -0.008 0.000 2.638 54 Y HA 0.672 5.216 4.550 -0.010 0.000 0.339 54 Y C 0.225 176.057 175.900 -0.113 0.000 1.084 54 Y CA -1.493 56.542 58.100 -0.108 0.000 1.068 54 Y CB 1.021 39.426 38.460 -0.092 0.000 1.294 54 Y HN 0.372 nan 8.280 nan 0.000 0.480 55 L N 1.901 123.035 121.223 -0.149 0.000 3.954 55 L HA -0.385 3.949 4.340 -0.010 0.000 0.462 55 L C 0.589 177.337 176.870 -0.203 0.000 1.195 55 L CA 0.665 55.356 54.840 -0.249 0.000 0.739 55 L CB -1.843 40.061 42.059 -0.258 0.000 1.599 55 L HN 0.921 nan 8.230 nan 0.000 0.838 56 V N -2.607 117.221 119.914 -0.143 0.000 0.421 56 V HA -0.462 3.653 4.120 -0.010 0.000 0.092 56 V C 1.428 177.557 176.094 0.059 0.000 2.633 56 V CA 2.550 64.853 62.300 0.005 0.000 3.758 56 V CB -1.355 30.522 31.823 0.090 0.000 1.024 56 V HN 0.945 nan 8.190 nan 0.000 1.077 57 S N -3.071 112.594 115.700 -0.059 0.000 2.700 57 S HA 0.235 4.699 4.470 -0.010 0.000 0.272 57 S C 0.161 174.677 174.600 -0.140 0.000 1.052 57 S CA -0.376 57.794 58.200 -0.051 0.000 1.317 57 S CB 0.428 63.610 63.200 -0.029 0.000 1.212 57 S HN 0.549 nan 8.310 nan 0.000 0.675 58 K N 2.078 122.281 120.400 -0.329 0.000 2.379 58 K HA 0.308 4.622 4.320 -0.010 0.000 0.284 58 K C -0.698 175.717 176.600 -0.307 0.000 1.044 58 K CA -0.314 55.693 56.287 -0.467 0.000 0.974 58 K CB 0.945 32.787 32.500 -1.095 0.000 0.962 58 K HN 0.294 nan 8.250 nan 0.000 0.474 59 L N 3.232 124.395 121.223 -0.100 0.000 2.305 59 L HA 0.090 4.425 4.340 -0.010 0.000 0.281 59 L C 0.470 177.412 176.870 0.121 0.000 1.085 59 L CA 0.115 54.967 54.840 0.021 0.000 0.813 59 L CB 0.660 42.737 42.059 0.029 0.000 1.157 59 L HN 0.556 nan 8.230 nan 0.000 0.436 60 D N 1.860 122.355 120.400 0.159 0.000 2.443 60 D HA -0.074 4.560 4.640 -0.010 0.000 0.239 60 D C 0.703 177.054 176.300 0.085 0.000 1.136 60 D CA 0.572 54.664 54.000 0.154 0.000 0.879 60 D CB 1.223 42.085 40.800 0.103 0.000 1.195 60 D HN 0.735 nan 8.370 nan 0.000 0.443 61 S N 1.816 117.563 115.700 0.079 0.000 2.603 61 S HA 0.063 4.527 4.470 -0.010 0.000 0.220 61 S C 1.588 176.211 174.600 0.037 0.000 0.967 61 S CA 0.322 58.555 58.200 0.055 0.000 0.920 61 S CB 0.355 63.587 63.200 0.053 0.000 0.773 61 S HN 0.523 nan 8.310 nan 0.000 0.529 62 G N 0.596 109.413 108.800 0.029 0.000 2.985 62 G HA2 0.353 4.307 3.960 -0.010 0.000 0.209 62 G HA3 0.353 4.307 3.960 -0.010 0.000 0.209 62 G C 0.114 175.019 174.900 0.010 0.000 1.165 62 G CA -0.028 45.083 45.100 0.018 0.000 0.776 62 G HN 0.429 nan 8.290 nan 0.000 0.541 63 V N 2.437 122.352 119.914 0.002 0.000 2.483 63 V HA 0.376 4.490 4.120 -0.010 0.000 0.295 63 V C -1.833 174.293 176.094 0.053 0.000 1.035 63 V CA -1.779 60.505 62.300 -0.027 0.000 0.896 63 V CB 2.247 33.985 31.823 -0.141 0.000 0.986 63 V HN 0.068 nan 8.190 nan 0.000 0.447 64 P HA 0.202 nan 4.420 nan 0.000 0.276 64 P C -0.178 177.251 177.300 0.214 0.000 1.244 64 P CA -0.268 62.930 63.100 0.164 0.000 0.801 64 P CB 0.837 32.647 31.700 0.182 0.000 1.006 65 D N 1.416 121.893 120.400 0.130 0.000 2.371 65 D HA -0.143 4.491 4.640 -0.010 0.000 0.221 65 D C 1.399 177.749 176.300 0.084 0.000 0.986 65 D CA 0.654 54.718 54.000 0.106 0.000 0.899 65 D CB -0.466 40.367 40.800 0.056 0.000 0.902 65 D HN 0.282 nan 8.370 nan 0.000 0.530 66 R N -0.631 119.908 120.500 0.066 0.000 2.228 66 R HA -0.182 4.152 4.340 -0.010 0.000 0.264 66 R C 0.122 176.323 176.300 -0.166 0.000 1.179 66 R CA 0.923 56.986 56.100 -0.061 0.000 0.998 66 R CB -0.614 29.613 30.300 -0.122 0.000 0.885 66 R HN 0.279 nan 8.270 nan 0.000 0.466 67 F N 0.371 120.296 119.950 -0.041 0.000 2.404 67 F HA 0.209 4.730 4.527 -0.010 0.000 0.339 67 F C 0.440 176.195 175.800 -0.075 0.000 1.105 67 F CA -0.380 57.577 58.000 -0.071 0.000 1.087 67 F CB 1.839 40.815 39.000 -0.040 0.000 1.143 67 F HN -0.140 nan 8.300 nan 0.000 0.491 68 T N -0.038 114.549 114.554 0.055 0.000 2.971 68 T HA 0.690 5.034 4.350 -0.010 0.000 0.304 68 T C -0.378 174.298 174.700 -0.039 0.000 1.038 68 T CA -1.005 61.101 62.100 0.010 0.000 1.007 68 T CB 1.397 70.255 68.868 -0.017 0.000 1.055 68 T HN 0.821 nan 8.240 nan 0.000 0.451 69 G N 1.198 109.990 108.800 -0.013 0.000 2.389 69 G HA2 0.703 4.657 3.960 -0.010 0.000 0.328 69 G HA3 0.703 4.657 3.960 -0.010 0.000 0.328 69 G C -0.496 174.452 174.900 0.080 0.000 1.133 69 G CA -0.580 44.528 45.100 0.012 0.000 0.891 69 G HN 1.363 nan 8.290 nan 0.000 0.485 70 S N -0.631 115.162 115.700 0.155 0.000 2.643 70 S HA 0.948 5.412 4.470 -0.010 0.000 0.270 70 S C -0.080 174.653 174.600 0.222 0.000 1.166 70 S CA -0.002 58.283 58.200 0.142 0.000 0.815 70 S CB 1.573 64.805 63.200 0.053 0.000 1.139 70 S HN 2.534 nan 8.310 nan 0.000 0.472 71 G N -0.120 108.736 108.800 0.094 0.000 2.331 71 G HA2 0.491 4.445 3.960 -0.010 0.000 0.402 71 G HA3 0.491 4.445 3.960 -0.010 0.000 0.402 71 G C -0.790 174.017 174.900 -0.156 0.000 1.275 71 G CA 0.150 45.175 45.100 -0.125 0.000 1.003 71 G HN 2.469 nan 8.290 nan 0.000 0.500 72 S N -1.814 113.586 115.700 -0.500 0.000 2.675 72 S HA 0.777 5.241 4.470 -0.010 0.000 0.297 72 S C 0.809 175.220 174.600 -0.315 0.000 1.035 72 S CA 0.719 58.799 58.200 -0.201 0.000 0.852 72 S CB 1.112 64.265 63.200 -0.078 0.000 1.051 72 S HN 3.127 nan 8.310 nan 0.000 0.451 73 G N 2.058 110.821 108.800 -0.062 0.000 3.594 73 G HA2 -0.243 3.711 3.960 -0.010 0.000 0.285 73 G HA3 -0.243 3.711 3.960 -0.010 0.000 0.285 73 G C 0.802 175.725 174.900 0.038 0.000 1.551 73 G CA 1.111 46.205 45.100 -0.009 0.000 1.061 73 G HN 2.356 nan 8.290 nan 0.000 0.624 74 T N -1.895 112.591 114.554 -0.112 0.000 3.087 74 T HA 0.438 4.782 4.350 -0.010 0.000 0.283 74 T C -0.332 174.301 174.700 -0.112 0.000 0.956 74 T CA 0.993 63.106 62.100 0.023 0.000 0.894 74 T CB 0.655 69.553 68.868 0.049 0.000 1.160 74 T HN 0.516 nan 8.240 nan 0.000 0.532 75 D N 1.017 121.078 120.400 -0.564 0.000 2.593 75 D HA 0.533 5.167 4.640 -0.010 0.000 0.251 75 D C -1.313 174.503 176.300 -0.806 0.000 1.140 75 D CA -0.228 53.519 54.000 -0.420 0.000 0.855 75 D CB 1.755 42.432 40.800 -0.205 0.000 1.267 75 D HN 0.267 nan 8.370 nan 0.000 0.532 76 F N -0.004 120.031 119.950 0.143 0.000 2.599 76 F HA 0.471 4.992 4.527 -0.010 0.000 0.311 76 F C 0.347 176.344 175.800 0.328 0.000 1.076 76 F CA -0.672 57.468 58.000 0.233 0.000 0.937 76 F CB 2.416 41.584 39.000 0.281 0.000 1.282 76 F HN -0.076 nan 8.300 nan 0.000 0.460 77 T N 2.624 117.436 114.554 0.431 0.000 2.893 77 T HA 0.588 4.932 4.350 -0.010 0.000 0.293 77 T C -1.650 172.992 174.700 -0.097 0.000 1.027 77 T CA -0.518 61.691 62.100 0.182 0.000 0.988 77 T CB 2.024 70.923 68.868 0.052 0.000 1.043 77 T HN 0.462 nan 8.240 nan 0.000 0.461 78 L N 3.234 124.140 121.223 -0.527 0.000 2.322 78 L HA 0.683 5.017 4.340 -0.010 0.000 0.281 78 L C -0.949 175.664 176.870 -0.427 0.000 1.014 78 L CA -0.221 54.146 54.840 -0.788 0.000 0.815 78 L CB 0.827 41.922 42.059 -1.607 0.000 1.247 78 L HN 0.569 nan 8.230 nan 0.000 0.421 79 K N 6.144 126.363 120.400 -0.302 0.000 2.422 79 K HA 0.617 4.931 4.320 -0.010 0.000 0.251 79 K C -1.435 174.970 176.600 -0.325 0.000 0.933 79 K CA -0.651 55.481 56.287 -0.259 0.000 0.798 79 K CB 2.510 34.907 32.500 -0.172 0.000 1.238 79 K HN 0.455 nan 8.250 nan 0.000 0.428 80 I N 2.049 122.386 120.570 -0.388 0.000 2.410 80 I HA 0.034 4.198 4.170 -0.010 0.000 0.286 80 I C 1.312 177.232 176.117 -0.328 0.000 1.009 80 I CA -0.400 60.578 61.300 -0.537 0.000 1.111 80 I CB 1.959 39.554 38.000 -0.674 0.000 1.262 80 I HN 0.856 nan 8.210 nan 0.000 0.443 81 S N 6.246 121.783 115.700 -0.271 0.000 2.383 81 S HA -0.038 4.426 4.470 -0.010 0.000 0.227 81 S C 0.748 175.260 174.600 -0.147 0.000 1.026 81 S CA 0.466 58.565 58.200 -0.169 0.000 0.981 81 S CB 0.005 63.130 63.200 -0.126 0.000 0.818 81 S HN 0.760 nan 8.310 nan 0.000 0.472 82 R N -0.148 120.252 120.500 -0.167 0.000 2.522 82 R HA 0.696 5.030 4.340 -0.010 0.000 0.283 82 R C -1.891 174.321 176.300 -0.146 0.000 1.074 82 R CA -0.796 55.227 56.100 -0.128 0.000 0.925 82 R CB 1.547 31.799 30.300 -0.080 0.000 1.205 82 R HN 0.006 nan 8.270 nan 0.000 0.436 83 V N 3.302 123.142 119.914 -0.123 0.000 2.488 83 V HA 0.173 4.287 4.120 -0.010 0.000 0.277 83 V C 0.149 176.215 176.094 -0.046 0.000 1.046 83 V CA -0.112 62.126 62.300 -0.104 0.000 0.986 83 V CB 1.117 32.891 31.823 -0.081 0.000 0.989 83 V HN 0.703 nan 8.190 nan 0.000 0.475 84 E N 2.736 122.928 120.200 -0.013 0.000 2.232 84 E HA 0.543 4.887 4.350 -0.010 0.000 0.265 84 E C 1.079 177.700 176.600 0.035 0.000 1.001 84 E CA -0.072 56.338 56.400 0.016 0.000 0.870 84 E CB 1.534 31.256 29.700 0.036 0.000 1.175 84 E HN 0.580 nan 8.360 nan 0.000 0.407 85 A N 1.779 124.615 122.820 0.026 0.000 1.884 85 A HA -0.247 4.067 4.320 -0.010 0.000 0.219 85 A C 1.520 179.134 177.584 0.050 0.000 1.197 85 A CA 2.198 54.251 52.037 0.027 0.000 0.637 85 A CB -0.706 18.300 19.000 0.011 0.000 0.827 85 A HN 0.688 nan 8.150 nan 0.000 0.450 86 E N 0.080 120.317 120.200 0.060 0.000 2.510 86 E HA -0.177 4.167 4.350 -0.010 0.000 0.202 86 E C -0.016 176.663 176.600 0.132 0.000 1.072 86 E CA 1.152 57.599 56.400 0.079 0.000 0.883 86 E CB -0.464 29.279 29.700 0.072 0.000 0.818 86 E HN 0.593 nan 8.360 nan 0.000 0.548 87 D N 1.002 121.501 120.400 0.166 0.000 2.347 87 D HA 0.000 4.634 4.640 -0.010 0.000 0.213 87 D C 0.847 177.320 176.300 0.288 0.000 0.985 87 D CA -0.079 54.093 54.000 0.287 0.000 0.879 87 D CB -0.160 40.804 40.800 0.273 0.000 0.919 87 D HN 0.202 nan 8.370 nan 0.000 0.526 88 L N 0.989 122.316 121.223 0.173 0.000 2.678 88 L HA 0.244 4.578 4.340 -0.010 0.000 0.285 88 L C 0.649 177.588 176.870 0.115 0.000 1.233 88 L CA 1.091 56.016 54.840 0.142 0.000 0.920 88 L CB -0.160 41.945 42.059 0.076 0.000 1.176 88 L HN 0.203 nan 8.230 nan 0.000 0.495 89 G N 4.439 113.314 108.800 0.124 0.000 2.345 89 G HA2 0.204 4.158 3.960 -0.010 0.000 0.285 89 G HA3 0.204 4.158 3.960 -0.010 0.000 0.285 89 G C -1.480 173.432 174.900 0.020 0.000 1.297 89 G CA -0.528 44.587 45.100 0.025 0.000 0.875 89 G HN 0.659 nan 8.290 nan 0.000 0.506 90 I N 0.454 120.976 120.570 -0.080 0.000 2.377 90 I HA 0.438 4.602 4.170 -0.010 0.000 0.293 90 I C -1.001 174.950 176.117 -0.276 0.000 0.987 90 I CA -0.737 60.488 61.300 -0.125 0.000 1.185 90 I CB 1.613 39.500 38.000 -0.188 0.000 1.341 90 I HN 0.383 nan 8.210 nan 0.000 0.455 91 Y N 5.307 125.591 120.300 -0.027 0.000 2.335 91 Y HA 0.448 4.993 4.550 -0.009 0.000 0.339 91 Y C -0.620 175.334 175.900 0.091 0.000 0.987 91 Y CA -0.365 57.834 58.100 0.166 0.000 1.140 91 Y CB 1.000 39.607 38.460 0.244 0.000 1.173 91 Y HN 0.351 nan 8.280 nan 0.000 0.486 92 Y N 2.020 122.577 120.300 0.428 0.000 2.429 92 Y HA 0.519 5.063 4.550 -0.010 0.000 0.342 92 Y C 0.245 176.311 175.900 0.278 0.000 1.004 92 Y CA -1.342 56.972 58.100 0.357 0.000 1.075 92 Y CB 1.300 39.970 38.460 0.350 0.000 1.214 92 Y HN 0.717 nan 8.280 nan 0.000 0.455 93 c N 2.410 121.046 118.600 0.060 0.000 2.358 93 c HA 0.833 5.398 4.570 -0.010 0.000 0.354 93 c C -0.863 173.157 174.090 -0.117 0.000 1.183 93 c CA -0.837 55.186 56.329 -0.509 0.000 2.150 93 c CB 0.662 42.447 42.510 -1.208 0.000 2.361 93 c HN 1.006 nan 8.230 nan 0.000 0.535 94 W N 1.888 122.886 121.300 -0.503 0.000 3.363 94 W HA 0.490 5.145 4.660 -0.009 0.000 0.306 94 W C -2.098 174.117 176.519 -0.508 0.000 1.253 94 W CA -0.689 56.300 57.345 -0.594 0.000 1.195 94 W CB 1.030 29.822 29.460 -1.114 0.000 1.366 94 W HN 0.921 nan 8.180 nan 0.000 0.551 95 Q N 1.583 121.248 119.800 -0.226 0.000 2.312 95 Q HA 0.544 4.878 4.340 -0.010 0.000 0.263 95 Q C -0.400 175.552 176.000 -0.079 0.000 0.995 95 Q CA -0.060 55.599 55.803 -0.240 0.000 0.853 95 Q CB 2.082 30.735 28.738 -0.142 0.000 1.300 95 Q HN 0.904 nan 8.270 nan 0.000 0.448 96 G N 1.982 110.702 108.800 -0.133 0.000 3.695 96 G HA2 0.050 4.005 3.960 -0.010 0.000 0.277 96 G HA3 0.050 4.005 3.960 -0.010 0.000 0.277 96 G C 0.690 175.442 174.900 -0.245 0.000 1.001 96 G CA 0.271 45.325 45.100 -0.076 0.000 0.837 96 G HN 0.668 nan 8.290 nan 0.000 0.492 97 T N 0.810 115.214 114.554 -0.250 0.000 2.643 97 T HA -0.034 4.311 4.350 -0.010 0.000 0.264 97 T C 0.727 175.124 174.700 -0.505 0.000 1.045 97 T CA 0.771 62.592 62.100 -0.465 0.000 1.155 97 T CB -0.177 68.443 68.868 -0.414 0.000 0.863 97 T HN 0.292 nan 8.240 nan 0.000 0.420 98 H N -0.159 118.874 119.070 -0.060 0.000 2.467 98 H HA 0.336 4.886 4.556 -0.010 0.000 0.326 98 H C -0.796 174.548 175.328 0.026 0.000 1.094 98 H CA -1.263 54.788 56.048 0.004 0.000 1.253 98 H CB 0.533 30.316 29.762 0.034 0.000 1.439 98 H HN 0.208 nan 8.280 nan 0.000 0.479 99 F N 5.979 125.961 119.950 0.054 0.000 2.456 99 F HA 0.227 4.748 4.527 -0.009 0.000 0.358 99 F C -1.891 173.933 175.800 0.040 0.000 1.095 99 F CA -1.303 56.707 58.000 0.017 0.000 1.216 99 F CB 0.750 39.746 39.000 -0.007 0.000 1.125 99 F HN 0.363 nan 8.300 nan 0.000 0.549 100 P HA 0.278 nan 4.420 nan 0.000 0.282 100 P C -1.165 175.936 177.300 -0.331 0.000 1.259 100 P CA -0.665 61.909 63.100 -0.877 0.000 0.826 100 P CB 0.958 32.190 31.700 -0.779 0.000 1.064 101 R N 0.457 120.800 120.500 -0.262 0.000 2.583 101 R HA 0.278 4.612 4.340 -0.010 0.000 0.274 101 R C 0.628 176.864 176.300 -0.105 0.000 0.998 101 R CA 0.779 56.806 56.100 -0.122 0.000 1.081 101 R CB -0.227 30.007 30.300 -0.110 0.000 0.940 101 R HN 0.621 nan 8.270 nan 0.000 0.413 102 T N -0.753 113.742 114.554 -0.099 0.000 2.896 102 T HA 0.609 4.953 4.350 -0.010 0.000 0.297 102 T C -0.766 173.849 174.700 -0.142 0.000 1.108 102 T CA -0.861 61.225 62.100 -0.024 0.000 1.004 102 T CB 1.179 70.057 68.868 0.017 0.000 1.159 102 T HN 0.265 nan 8.240 nan 0.000 0.499 103 F N 0.123 120.090 119.950 0.029 0.000 2.522 103 F HA 0.701 5.223 4.527 -0.008 0.000 0.324 103 F C 1.129 176.981 175.800 0.086 0.000 1.077 103 F CA -0.469 57.572 58.000 0.067 0.000 0.944 103 F CB 2.034 41.016 39.000 -0.029 0.000 1.175 103 F HN 1.043 nan 8.300 nan 0.000 0.468 104 G N 0.281 109.253 108.800 0.288 0.000 2.616 104 G HA2 0.383 4.337 3.960 -0.010 0.000 0.268 104 G HA3 0.383 4.337 3.960 -0.010 0.000 0.268 104 G C 0.917 176.022 174.900 0.341 0.000 1.213 104 G CA -0.239 45.000 45.100 0.231 0.000 0.926 104 G HN 0.929 nan 8.290 nan 0.000 0.523 105 G N -1.461 107.477 108.800 0.229 0.000 2.813 105 G HA2 0.483 4.437 3.960 -0.010 0.000 0.209 105 G HA3 0.483 4.437 3.960 -0.010 0.000 0.209 105 G C 0.909 175.896 174.900 0.145 0.000 1.150 105 G CA 0.874 46.100 45.100 0.210 0.000 0.785 105 G HN 1.941 nan 8.290 nan 0.000 0.535 106 G N -1.461 107.349 108.800 0.016 0.000 3.055 106 G HA2 0.132 4.086 3.960 -0.010 0.000 0.686 106 G HA3 0.132 4.086 3.960 -0.010 0.000 0.686 106 G C -0.589 174.247 174.900 -0.106 0.000 1.087 106 G CA -0.409 44.458 45.100 -0.388 0.000 0.779 106 G HN 0.484 nan 8.290 nan 0.000 0.599 107 T N 2.020 116.556 114.554 -0.030 0.000 2.792 107 T HA 0.559 4.903 4.350 -0.010 0.000 0.280 107 T C 0.291 175.052 174.700 0.102 0.000 0.990 107 T CA -0.512 61.635 62.100 0.079 0.000 0.960 107 T CB 1.599 70.563 68.868 0.160 0.000 0.939 107 T HN 0.766 nan 8.240 nan 0.000 0.439 108 K N 3.339 123.785 120.400 0.077 0.000 2.227 108 K HA 0.518 4.832 4.320 -0.010 0.000 0.280 108 K C -1.014 175.673 176.600 0.145 0.000 1.041 108 K CA -0.663 55.685 56.287 0.102 0.000 0.905 108 K CB 0.390 32.931 32.500 0.068 0.000 1.068 108 K HN 0.269 nan 8.250 nan 0.000 0.470 109 L N 3.730 125.079 121.223 0.210 0.000 2.282 109 L HA 0.440 4.774 4.340 -0.010 0.000 0.288 109 L C -0.575 176.395 176.870 0.166 0.000 1.033 109 L CA 0.139 55.093 54.840 0.189 0.000 0.807 109 L CB 1.265 43.493 42.059 0.282 0.000 1.209 109 L HN 0.808 nan 8.230 nan 0.000 0.423 110 E N 4.169 124.457 120.200 0.147 0.000 2.277 110 E HA 0.452 4.797 4.350 -0.010 0.000 0.266 110 E C -1.461 175.234 176.600 0.157 0.000 0.901 110 E CA -0.797 55.711 56.400 0.180 0.000 0.782 110 E CB 1.932 31.771 29.700 0.231 0.000 1.228 110 E HN 0.381 nan 8.360 nan 0.000 0.424 111 I N 3.020 123.683 120.570 0.155 0.000 2.354 111 I HA 0.286 4.450 4.170 -0.010 0.000 0.292 111 I C 0.276 176.443 176.117 0.084 0.000 0.989 111 I CA -0.655 60.698 61.300 0.088 0.000 1.188 111 I CB 1.242 39.255 38.000 0.022 0.000 1.342 111 I HN 0.424 nan 8.210 nan 0.000 0.457 112 K N 6.030 126.468 120.400 0.063 0.000 2.319 112 K HA 0.364 4.678 4.320 -0.010 0.000 0.265 112 K C -0.023 176.429 176.600 -0.247 0.000 1.000 112 K CA 0.068 56.359 56.287 0.006 0.000 0.943 112 K CB 0.807 33.351 32.500 0.073 0.000 0.950 112 K HN 0.704 nan 8.250 nan 0.000 0.485 113 R N -0.183 120.016 120.500 -0.501 0.000 2.752 113 R HA 0.523 4.857 4.340 -0.010 0.000 0.277 113 R C -1.678 174.449 176.300 -0.289 0.000 1.024 113 R CA -1.040 54.811 56.100 -0.416 0.000 0.866 113 R CB 0.439 30.465 30.300 -0.457 0.000 1.278 113 R HN 0.488 nan 8.270 nan 0.000 0.473 114 A N 1.421 124.166 122.820 -0.127 0.000 2.546 114 A HA 0.186 4.500 4.320 -0.010 0.000 0.243 114 A C -0.543 177.112 177.584 0.118 0.000 1.063 114 A CA 0.190 52.232 52.037 0.010 0.000 0.757 114 A CB -0.403 18.606 19.000 0.015 0.000 0.991 114 A HN 0.600 nan 8.150 nan 0.000 0.503 115 D N 0.537 121.076 120.400 0.232 0.000 2.474 115 D HA 0.359 4.994 4.640 -0.010 0.000 0.232 115 D C 0.262 176.724 176.300 0.270 0.000 1.177 115 D CA 1.882 56.084 54.000 0.337 0.000 0.876 115 D CB 0.426 41.381 40.800 0.259 0.000 1.208 115 D HN 0.837 nan 8.370 nan 0.000 0.464 116 A N 0.515 123.539 122.820 0.340 0.000 2.459 116 A HA 0.687 5.001 4.320 -0.010 0.000 0.296 116 A C -0.656 177.063 177.584 0.224 0.000 1.039 116 A CA -0.603 51.579 52.037 0.242 0.000 0.698 116 A CB 1.521 20.647 19.000 0.211 0.000 1.261 116 A HN 0.567 nan 8.150 nan 0.000 0.405 117 A N 3.536 126.443 122.820 0.145 0.000 2.354 117 A HA 0.763 5.077 4.320 -0.010 0.000 0.269 117 A C -2.307 175.293 177.584 0.027 0.000 1.109 117 A CA -1.471 50.598 52.037 0.053 0.000 0.800 117 A CB -0.297 18.746 19.000 0.073 0.000 1.045 117 A HN 0.597 nan 8.150 nan 0.000 0.489 118 P HA 0.118 nan 4.420 nan 0.000 0.268 118 P C -0.320 177.010 177.300 0.050 0.000 1.204 118 P CA 0.181 63.312 63.100 0.050 0.000 0.768 118 P CB 0.177 31.821 31.700 -0.093 0.000 0.842 119 T N 2.348 116.956 114.554 0.090 0.000 2.751 119 T HA 0.206 4.551 4.350 -0.010 0.000 0.290 119 T C 0.410 175.163 174.700 0.089 0.000 0.919 119 T CA -0.209 61.936 62.100 0.075 0.000 1.136 119 T CB -0.189 68.728 68.868 0.081 0.000 0.875 119 T HN 0.115 nan 8.240 nan 0.000 0.532 120 V N 4.155 124.102 119.914 0.054 0.000 2.370 120 V HA 0.490 4.604 4.120 -0.010 0.000 0.283 120 V C 0.044 176.169 176.094 0.052 0.000 1.023 120 V CA -0.744 61.586 62.300 0.050 0.000 0.857 120 V CB 1.512 33.323 31.823 -0.020 0.000 0.985 120 V HN 0.986 nan 8.190 nan 0.000 0.443 121 S N 5.804 121.572 115.700 0.113 0.000 2.532 121 S HA 0.684 5.149 4.470 -0.010 0.000 0.299 121 S C -0.550 174.020 174.600 -0.050 0.000 1.105 121 S CA -0.478 57.733 58.200 0.018 0.000 1.018 121 S CB 2.128 65.394 63.200 0.109 0.000 1.021 121 S HN 0.676 nan 8.310 nan 0.000 0.483 122 I N 2.762 123.207 120.570 -0.208 0.000 2.460 122 I HA 0.607 4.771 4.170 -0.010 0.000 0.298 122 I C -1.785 174.126 176.117 -0.344 0.000 0.989 122 I CA -1.168 60.090 61.300 -0.070 0.000 1.173 122 I CB 0.768 38.855 38.000 0.145 0.000 1.338 122 I HN 0.591 nan 8.210 nan 0.000 0.456 123 F N 7.872 127.873 119.950 0.086 0.000 2.507 123 F HA 0.512 5.036 4.527 -0.004 0.000 0.328 123 F C -2.084 173.658 175.800 -0.098 0.000 1.136 123 F CA -2.074 55.907 58.000 -0.031 0.000 0.930 123 F CB 1.361 40.331 39.000 -0.050 0.000 1.166 123 F HN 0.299 nan 8.300 nan 0.000 0.436 124 P HA 0.186 nan 4.420 nan 0.000 0.273 124 P C -2.643 174.538 177.300 -0.197 0.000 1.250 124 P CA -1.341 61.512 63.100 -0.411 0.000 0.793 124 P CB -0.039 31.130 31.700 -0.885 0.000 1.011 125 P HA 0.045 nan 4.420 nan 0.000 0.269 125 P C 0.065 177.262 177.300 -0.171 0.000 1.215 125 P CA 0.140 63.077 63.100 -0.272 0.000 0.780 125 P CB 0.130 31.538 31.700 -0.485 0.000 0.898 126 S N 0.137 115.759 115.700 -0.130 0.000 2.610 126 S HA 0.178 4.642 4.470 -0.010 0.000 0.273 126 S C 1.199 175.756 174.600 -0.071 0.000 1.274 126 S CA -0.318 57.833 58.200 -0.082 0.000 1.023 126 S CB 0.635 63.794 63.200 -0.067 0.000 0.962 126 S HN 0.301 nan 8.310 nan 0.000 0.523 127 S N 1.676 117.350 115.700 -0.043 0.000 2.387 127 S HA -0.177 4.287 4.470 -0.010 0.000 0.230 127 S C 1.649 176.231 174.600 -0.031 0.000 1.035 127 S CA 1.952 60.136 58.200 -0.026 0.000 1.014 127 S CB -0.571 62.620 63.200 -0.015 0.000 0.836 127 S HN 0.872 nan 8.310 nan 0.000 0.466 128 E N 0.890 121.068 120.200 -0.036 0.000 2.072 128 E HA -0.140 4.204 4.350 -0.010 0.000 0.191 128 E C 2.255 178.829 176.600 -0.043 0.000 0.985 128 E CA 0.880 57.260 56.400 -0.034 0.000 0.801 128 E CB -0.132 29.548 29.700 -0.033 0.000 0.750 128 E HN 0.529 nan 8.360 nan 0.000 0.452 129 Q N 0.503 120.266 119.800 -0.061 0.000 2.050 129 Q HA -0.164 4.170 4.340 -0.010 0.000 0.202 129 Q C 2.145 178.104 176.000 -0.070 0.000 0.980 129 Q CA 1.115 56.873 55.803 -0.075 0.000 0.840 129 Q CB -0.057 28.617 28.738 -0.107 0.000 0.898 129 Q HN 0.288 nan 8.270 nan 0.000 0.424 130 L N 0.540 121.720 121.223 -0.071 0.000 2.129 130 L HA -0.204 4.130 4.340 -0.010 0.000 0.212 130 L C 2.745 179.605 176.870 -0.018 0.000 1.087 130 L CA 1.723 56.537 54.840 -0.043 0.000 0.757 130 L CB -0.893 41.155 42.059 -0.018 0.000 0.896 130 L HN 0.454 nan 8.230 nan 0.000 0.434 131 T N -3.623 110.920 114.554 -0.018 0.000 2.995 131 T HA -0.122 4.223 4.350 -0.010 0.000 0.269 131 T C 1.944 176.635 174.700 -0.014 0.000 1.091 131 T CA 1.007 63.100 62.100 -0.011 0.000 1.128 131 T CB -0.335 68.528 68.868 -0.010 0.000 0.891 131 T HN 0.427 nan 8.240 nan 0.000 0.492 132 S N 0.646 116.332 115.700 -0.023 0.000 2.555 132 S HA 0.309 4.773 4.470 -0.010 0.000 0.230 132 S C 1.917 176.505 174.600 -0.020 0.000 0.978 132 S CA 0.619 58.805 58.200 -0.023 0.000 0.934 132 S CB -1.071 62.109 63.200 -0.032 0.000 0.766 132 S HN 1.456 nan 8.310 nan 0.000 0.533 133 G N -0.303 108.487 108.800 -0.018 0.000 2.137 133 G HA2 0.003 3.957 3.960 -0.010 0.000 0.237 133 G HA3 0.003 3.957 3.960 -0.010 0.000 0.237 133 G C 0.260 175.151 174.900 -0.016 0.000 1.002 133 G CA -0.083 45.012 45.100 -0.008 0.000 0.702 133 G HN 1.242 nan 8.290 nan 0.000 0.515 134 G N -1.424 107.351 108.800 -0.041 0.000 2.605 134 G HA2 1.014 4.968 3.960 -0.010 0.000 0.296 134 G HA3 1.014 4.968 3.960 -0.010 0.000 0.296 134 G C -0.606 174.219 174.900 -0.124 0.000 1.304 134 G CA -0.002 45.059 45.100 -0.064 0.000 0.941 134 G HN 1.704 nan 8.290 nan 0.000 0.475 135 A N 0.007 122.719 122.820 -0.179 0.000 2.488 135 A HA 0.811 5.125 4.320 -0.010 0.000 0.298 135 A C -0.563 176.831 177.584 -0.316 0.000 1.044 135 A CA -0.506 51.326 52.037 -0.341 0.000 0.693 135 A CB 1.737 20.348 19.000 -0.649 0.000 1.272 135 A HN 0.950 nan 8.150 nan 0.000 0.402 136 S N 0.610 116.120 115.700 -0.317 0.000 2.532 136 S HA 0.629 5.093 4.470 -0.010 0.000 0.299 136 S C -0.428 174.004 174.600 -0.280 0.000 1.105 136 S CA -0.515 57.520 58.200 -0.274 0.000 1.018 136 S CB 1.574 64.652 63.200 -0.202 0.000 1.021 136 S HN 0.800 nan 8.310 nan 0.000 0.483 137 V N 2.996 122.732 119.914 -0.297 0.000 2.472 137 V HA 0.624 4.738 4.120 -0.010 0.000 0.290 137 V C -0.282 175.751 176.094 -0.103 0.000 1.037 137 V CA -0.704 61.511 62.300 -0.142 0.000 0.908 137 V CB 1.413 33.194 31.823 -0.070 0.000 0.985 137 V HN 0.636 nan 8.190 nan 0.000 0.454 138 V N 3.087 123.056 119.914 0.092 0.000 2.604 138 V HA 0.472 4.586 4.120 -0.010 0.000 0.305 138 V C -0.451 175.730 176.094 0.146 0.000 1.043 138 V CA -0.419 61.887 62.300 0.010 0.000 0.888 138 V CB 1.902 33.580 31.823 -0.242 0.000 0.995 138 V HN 1.033 nan 8.190 nan 0.000 0.429 139 c N 5.749 124.395 118.600 0.076 0.000 2.364 139 c HA 0.718 5.282 4.570 -0.010 0.000 0.324 139 c C -0.768 173.256 174.090 -0.109 0.000 1.234 139 c CA -0.691 55.661 56.329 0.038 0.000 1.417 139 c CB 0.186 42.715 42.510 0.032 0.000 2.101 139 c HN 0.688 nan 8.230 nan 0.000 0.466 140 F N 5.843 125.918 119.950 0.208 0.000 2.408 140 F HA 0.662 5.181 4.527 -0.013 0.000 0.344 140 F C -0.062 175.796 175.800 0.096 0.000 1.112 140 F CA -0.835 57.252 58.000 0.144 0.000 1.096 140 F CB 1.133 40.243 39.000 0.184 0.000 1.129 140 F HN 0.237 nan 8.300 nan 0.000 0.486 141 L N 4.658 126.053 121.223 0.286 0.000 2.345 141 L HA 0.471 4.805 4.340 -0.010 0.000 0.274 141 L C -0.643 176.444 176.870 0.363 0.000 0.999 141 L CA -0.423 54.539 54.840 0.203 0.000 0.849 141 L CB 0.847 42.917 42.059 0.017 0.000 1.220 141 L HN 0.413 nan 8.230 nan 0.000 0.422 142 N N 2.311 121.193 118.700 0.305 0.000 2.272 142 N HA 0.431 5.165 4.740 -0.010 0.000 0.305 142 N C -0.426 175.212 175.510 0.213 0.000 1.103 142 N CA -0.699 52.487 53.050 0.228 0.000 0.791 142 N CB 1.556 40.111 38.487 0.114 0.000 1.356 142 N HN 0.402 nan 8.380 nan 0.000 0.486 143 N N 0.673 119.421 118.700 0.080 0.000 2.688 143 N HA -0.208 4.526 4.740 -0.010 0.000 0.258 143 N C -0.940 174.642 175.510 0.120 0.000 1.016 143 N CA 0.770 53.839 53.050 0.031 0.000 0.747 143 N CB -1.260 37.250 38.487 0.039 0.000 0.895 143 N HN 0.458 nan 8.380 nan 0.000 0.543 144 F N -1.142 118.872 119.950 0.106 0.000 2.509 144 F HA 0.800 5.321 4.527 -0.011 0.000 0.334 144 F C -0.233 175.737 175.800 0.283 0.000 1.060 144 F CA -1.320 56.724 58.000 0.073 0.000 0.997 144 F CB 1.022 39.916 39.000 -0.177 0.000 1.271 144 F HN 0.027 nan 8.300 nan 0.000 0.488 145 Y N 1.848 122.398 120.300 0.416 0.000 2.390 145 Y HA 0.482 5.026 4.550 -0.010 0.000 0.324 145 Y C -3.002 173.201 175.900 0.505 0.000 1.151 145 Y CA -2.135 56.215 58.100 0.418 0.000 1.053 145 Y CB 2.291 40.903 38.460 0.254 0.000 1.277 145 Y HN 0.512 nan 8.280 nan 0.000 0.432 146 P HA 0.223 nan 4.420 nan 0.000 0.297 146 P C -0.208 176.993 177.300 -0.164 0.000 1.307 146 P CA -0.336 62.275 63.100 -0.815 0.000 0.773 146 P CB 1.476 32.764 31.700 -0.686 0.000 1.265 147 K N -0.063 120.044 120.400 -0.488 0.000 2.152 147 K HA -0.129 4.185 4.320 -0.010 0.000 0.206 147 K C -0.223 176.393 176.600 0.027 0.000 1.048 147 K CA 1.529 57.496 56.287 -0.533 0.000 0.933 147 K CB -1.233 30.725 32.500 -0.904 0.000 0.721 147 K HN 0.294 nan 8.250 nan 0.000 0.447 148 D N 0.262 120.647 120.400 -0.025 0.000 2.343 148 D HA 0.294 4.928 4.640 -0.010 0.000 0.255 148 D C -0.660 175.698 176.300 0.097 0.000 1.187 148 D CA 0.398 54.403 54.000 0.008 0.000 0.875 148 D CB 0.612 41.364 40.800 -0.080 0.000 1.136 148 D HN 0.290 nan 8.370 nan 0.000 0.469 149 I N 2.227 122.881 120.570 0.139 0.000 2.918 149 I HA 0.368 4.533 4.170 -0.010 0.000 0.301 149 I C -1.734 174.457 176.117 0.123 0.000 1.312 149 I CA -0.754 60.603 61.300 0.095 0.000 1.007 149 I CB 2.007 39.936 38.000 -0.118 0.000 1.281 149 I HN 0.264 nan 8.210 nan 0.000 0.440 150 N N 4.634 123.355 118.700 0.036 0.000 2.260 150 N HA 0.729 5.463 4.740 -0.010 0.000 0.293 150 N C -2.210 173.276 175.510 -0.039 0.000 1.058 150 N CA -0.389 52.682 53.050 0.037 0.000 0.824 150 N CB 2.316 40.815 38.487 0.019 0.000 1.551 150 N HN 0.306 nan 8.380 nan 0.000 0.475 151 V N 3.292 123.179 119.914 -0.045 0.000 2.569 151 V HA 0.479 4.593 4.120 -0.010 0.000 0.301 151 V C -0.746 175.272 176.094 -0.127 0.000 1.044 151 V CA -0.764 61.448 62.300 -0.145 0.000 0.874 151 V CB 1.657 33.365 31.823 -0.192 0.000 1.002 151 V HN 0.675 nan 8.190 nan 0.000 0.424 152 K N 3.181 123.465 120.400 -0.193 0.000 2.208 152 K HA 0.587 4.901 4.320 -0.010 0.000 0.247 152 K C -1.563 174.886 176.600 -0.252 0.000 0.953 152 K CA -0.702 55.517 56.287 -0.113 0.000 0.837 152 K CB 2.486 34.952 32.500 -0.056 0.000 1.131 152 K HN 0.486 nan 8.250 nan 0.000 0.431 153 W N 1.383 122.671 121.300 -0.020 0.000 2.573 153 W HA 0.374 5.029 4.660 -0.009 0.000 0.326 153 W C -0.144 176.348 176.519 -0.044 0.000 1.049 153 W CA -0.536 56.797 57.345 -0.021 0.000 1.220 153 W CB 1.591 31.051 29.460 -0.000 0.000 1.373 153 W HN 0.226 nan 8.180 nan 0.000 0.507 154 K N 4.171 124.669 120.400 0.164 0.000 2.426 154 K HA 0.553 4.867 4.320 -0.010 0.000 0.254 154 K C -0.981 175.588 176.600 -0.050 0.000 0.936 154 K CA -0.753 55.548 56.287 0.024 0.000 0.801 154 K CB 1.931 34.403 32.500 -0.048 0.000 1.139 154 K HN 0.364 nan 8.250 nan 0.000 0.424 155 I N 3.161 123.636 120.570 -0.159 0.000 2.390 155 I HA 0.105 4.270 4.170 -0.010 0.000 0.283 155 I C -0.645 175.240 176.117 -0.387 0.000 1.016 155 I CA -0.497 60.566 61.300 -0.396 0.000 1.151 155 I CB 1.287 39.016 38.000 -0.452 0.000 1.293 155 I HN 0.655 nan 8.210 nan 0.000 0.458 156 D N 5.368 125.549 120.400 -0.366 0.000 2.697 156 D HA -0.175 4.459 4.640 -0.010 0.000 0.238 156 D C 1.244 177.456 176.300 -0.146 0.000 1.152 156 D CA 1.520 55.392 54.000 -0.214 0.000 0.666 156 D CB -0.847 39.875 40.800 -0.130 0.000 1.037 156 D HN 1.107 nan 8.370 nan 0.000 0.423 157 G N -0.747 107.970 108.800 -0.138 0.000 2.244 157 G HA2 -0.401 3.554 3.960 -0.010 0.000 0.274 157 G HA3 -0.401 3.554 3.960 -0.010 0.000 0.274 157 G C 0.854 175.707 174.900 -0.078 0.000 1.002 157 G CA 1.153 46.197 45.100 -0.094 0.000 0.740 157 G HN 0.606 nan 8.290 nan 0.000 0.516 158 S N -0.886 114.756 115.700 -0.097 0.000 2.401 158 S HA 0.554 5.018 4.470 -0.010 0.000 0.249 158 S C 0.460 175.030 174.600 -0.049 0.000 1.237 158 S CA 0.361 58.517 58.200 -0.073 0.000 1.000 158 S CB 0.818 63.959 63.200 -0.098 0.000 1.013 158 S HN 0.533 nan 8.310 nan 0.000 0.494 159 E N 0.168 120.351 120.200 -0.028 0.000 2.343 159 E HA 0.427 4.771 4.350 -0.010 0.000 0.278 159 E C -1.427 175.185 176.600 0.020 0.000 0.910 159 E CA -0.463 55.941 56.400 0.006 0.000 0.757 159 E CB 1.653 31.359 29.700 0.010 0.000 1.218 159 E HN 0.444 nan 8.360 nan 0.000 0.435 160 R N 2.912 123.452 120.500 0.067 0.000 2.532 160 R HA 0.260 4.594 4.340 -0.010 0.000 0.297 160 R C -0.263 176.100 176.300 0.104 0.000 0.984 160 R CA 0.081 56.217 56.100 0.061 0.000 0.884 160 R CB 1.152 31.472 30.300 0.033 0.000 1.182 160 R HN 0.607 nan 8.270 nan 0.000 0.442 161 Q N 1.033 120.874 119.800 0.069 0.000 2.288 161 Q HA 0.061 4.396 4.340 -0.010 0.000 0.256 161 Q C 0.439 176.464 176.000 0.042 0.000 0.835 161 Q CA -0.069 55.783 55.803 0.080 0.000 0.958 161 Q CB 0.582 29.366 28.738 0.078 0.000 1.125 161 Q HN 0.608 nan 8.270 nan 0.000 0.513 162 N N 0.694 119.407 118.700 0.023 0.000 2.482 162 N HA 0.024 4.758 4.740 -0.010 0.000 0.220 162 N C 0.320 175.825 175.510 -0.009 0.000 1.255 162 N CA 0.876 53.933 53.050 0.011 0.000 0.850 162 N CB 0.546 39.041 38.487 0.013 0.000 1.127 162 N HN 0.233 nan 8.380 nan 0.000 0.475 163 G N -0.771 108.009 108.800 -0.033 0.000 5.364 163 G HA2 0.226 4.180 3.960 -0.010 0.000 0.220 163 G HA3 0.226 4.180 3.960 -0.010 0.000 0.220 163 G C -0.672 174.161 174.900 -0.112 0.000 0.838 163 G CA -0.213 44.848 45.100 -0.065 0.000 0.727 163 G HN 0.140 nan 8.290 nan 0.000 0.303 164 V N 0.754 120.622 119.914 -0.076 0.000 2.834 164 V HA 0.802 4.916 4.120 -0.010 0.000 0.313 164 V C -0.208 175.877 176.094 -0.015 0.000 1.060 164 V CA -0.858 61.391 62.300 -0.084 0.000 0.989 164 V CB 2.122 33.963 31.823 0.030 0.000 1.041 164 V HN 0.314 nan 8.190 nan 0.000 0.459 165 L N 3.130 124.351 121.223 -0.004 0.000 2.596 165 L HA 0.575 4.909 4.340 -0.010 0.000 0.265 165 L C -1.146 175.740 176.870 0.027 0.000 0.962 165 L CA -0.251 54.601 54.840 0.020 0.000 0.891 165 L CB 1.595 43.647 42.059 -0.012 0.000 1.248 165 L HN 0.589 nan 8.230 nan 0.000 0.410 166 N N 2.302 121.034 118.700 0.052 0.000 2.443 166 N HA 0.661 5.396 4.740 -0.010 0.000 0.293 166 N C -1.235 174.245 175.510 -0.050 0.000 1.159 166 N CA -0.500 52.512 53.050 -0.062 0.000 0.904 166 N CB 2.119 40.532 38.487 -0.123 0.000 1.214 166 N HN 0.510 nan 8.380 nan 0.000 0.513 167 S N 0.223 115.745 115.700 -0.297 0.000 2.562 167 S HA 0.602 5.066 4.470 -0.010 0.000 0.274 167 S C -2.131 172.326 174.600 -0.238 0.000 1.160 167 S CA -0.770 57.379 58.200 -0.086 0.000 0.933 167 S CB 0.210 63.447 63.200 0.061 0.000 1.100 167 S HN 0.440 nan 8.310 nan 0.000 0.468 168 W N 2.591 123.979 121.300 0.147 0.000 2.666 168 W HA 0.601 5.255 4.660 -0.009 0.000 0.334 168 W C 0.565 177.173 176.519 0.147 0.000 1.051 168 W CA -0.808 56.644 57.345 0.178 0.000 1.224 168 W CB 0.474 30.047 29.460 0.189 0.000 1.405 168 W HN 0.683 nan 8.180 nan 0.000 0.513 169 T N -1.459 113.298 114.554 0.339 0.000 2.874 169 T HA 0.272 4.616 4.350 -0.010 0.000 0.281 169 T C -0.016 174.812 174.700 0.214 0.000 0.994 169 T CA -0.806 61.416 62.100 0.202 0.000 1.015 169 T CB 1.048 69.973 68.868 0.095 0.000 1.028 169 T HN 0.263 nan 8.240 nan 0.000 0.523 170 D N 0.807 121.272 120.400 0.108 0.000 2.368 170 D HA 0.058 4.692 4.640 -0.010 0.000 0.240 170 D C 0.417 176.625 176.300 -0.153 0.000 1.169 170 D CA -0.078 53.950 54.000 0.047 0.000 0.906 170 D CB 0.471 41.286 40.800 0.025 0.000 1.187 170 D HN 0.650 nan 8.370 nan 0.000 0.435 171 Q N 1.337 120.917 119.800 -0.367 0.000 2.247 171 Q HA -0.077 4.257 4.340 -0.010 0.000 0.288 171 Q C -0.626 175.176 176.000 -0.331 0.000 1.079 171 Q CA 0.010 55.381 55.803 -0.720 0.000 0.932 171 Q CB 0.354 28.729 28.738 -0.606 0.000 1.133 171 Q HN 0.284 nan 8.270 nan 0.000 0.377 172 D N 1.653 121.872 120.400 -0.301 0.000 2.425 172 D HA -0.031 4.603 4.640 -0.010 0.000 0.247 172 D C 0.545 176.769 176.300 -0.126 0.000 1.147 172 D CA 0.263 54.165 54.000 -0.163 0.000 0.879 172 D CB 0.873 41.592 40.800 -0.134 0.000 1.179 172 D HN 0.535 nan 8.370 nan 0.000 0.456 173 S N 2.376 118.027 115.700 -0.082 0.000 2.631 173 S HA 0.015 4.480 4.470 -0.010 0.000 0.217 173 S C 1.345 175.915 174.600 -0.049 0.000 0.958 173 S CA -0.074 58.092 58.200 -0.057 0.000 0.920 173 S CB 0.176 63.355 63.200 -0.035 0.000 0.776 173 S HN 0.426 nan 8.310 nan 0.000 0.517 174 K N 2.506 122.873 120.400 -0.056 0.000 2.216 174 K HA 0.087 4.401 4.320 -0.010 0.000 0.207 174 K C 1.157 177.725 176.600 -0.053 0.000 1.041 174 K CA 1.428 57.688 56.287 -0.046 0.000 0.966 174 K CB -0.071 32.406 32.500 -0.040 0.000 0.955 174 K HN 0.397 nan 8.250 nan 0.000 0.468 175 D N -1.263 119.098 120.400 -0.064 0.000 2.398 175 D HA 0.125 4.759 4.640 -0.010 0.000 0.210 175 D C -0.351 175.896 176.300 -0.089 0.000 1.094 175 D CA 0.315 54.276 54.000 -0.065 0.000 0.839 175 D CB 0.383 41.154 40.800 -0.048 0.000 0.963 175 D HN 0.090 nan 8.370 nan 0.000 0.506 176 S N -0.911 114.722 115.700 -0.112 0.000 3.358 176 S HA -0.218 4.246 4.470 -0.010 0.000 0.309 176 S C 0.703 175.229 174.600 -0.123 0.000 1.247 176 S CA 1.176 59.292 58.200 -0.141 0.000 0.961 176 S CB -2.801 60.312 63.200 -0.144 0.000 1.074 176 S HN 0.845 nan 8.310 nan 0.000 0.625 177 T N -1.268 113.219 114.554 -0.111 0.000 2.824 177 T HA 0.682 5.026 4.350 -0.010 0.000 0.277 177 T C -0.109 174.419 174.700 -0.287 0.000 0.975 177 T CA -0.517 61.552 62.100 -0.050 0.000 0.966 177 T CB 0.766 69.619 68.868 -0.026 0.000 1.054 177 T HN 0.210 nan 8.240 nan 0.000 0.533 178 Y N -0.834 119.247 120.300 -0.364 0.000 2.587 178 Y HA 0.636 5.180 4.550 -0.010 0.000 0.337 178 Y C 0.614 176.048 175.900 -0.777 0.000 1.065 178 Y CA -0.807 56.978 58.100 -0.525 0.000 1.126 178 Y CB 2.572 40.655 38.460 -0.629 0.000 1.279 178 Y HN 0.755 nan 8.280 nan 0.000 0.489 179 S N 2.186 117.778 115.700 -0.180 0.000 2.632 179 S HA 0.707 5.171 4.470 -0.010 0.000 0.289 179 S C -1.380 173.402 174.600 0.303 0.000 1.115 179 S CA -0.908 57.329 58.200 0.062 0.000 0.889 179 S CB 2.014 65.248 63.200 0.058 0.000 1.116 179 S HN 0.635 nan 8.310 nan 0.000 0.486 180 M N 2.216 122.031 119.600 0.358 0.000 2.470 180 M HA 0.540 5.014 4.480 -0.010 0.000 0.285 180 M C -1.633 174.713 176.300 0.077 0.000 1.213 180 M CA -0.382 54.973 55.300 0.092 0.000 0.901 180 M CB 1.965 34.501 32.600 -0.107 0.000 1.718 180 M HN 0.786 nan 8.290 nan 0.000 0.469 181 S N 1.833 117.520 115.700 -0.021 0.000 2.566 181 S HA 0.806 5.270 4.470 -0.010 0.000 0.298 181 S C -0.895 173.660 174.600 -0.075 0.000 1.083 181 S CA -0.736 57.487 58.200 0.040 0.000 0.978 181 S CB 1.976 65.263 63.200 0.146 0.000 1.073 181 S HN 0.691 nan 8.310 nan 0.000 0.491 182 S N 0.903 116.607 115.700 0.007 0.000 2.672 182 S HA 0.637 5.101 4.470 -0.010 0.000 0.291 182 S C -1.258 173.465 174.600 0.205 0.000 1.145 182 S CA -0.465 57.822 58.200 0.144 0.000 1.013 182 S CB 0.999 64.354 63.200 0.260 0.000 1.017 182 S HN 0.793 nan 8.310 nan 0.000 0.487 183 T N 5.233 119.807 114.554 0.034 0.000 2.791 183 T HA 0.444 4.788 4.350 -0.010 0.000 0.288 183 T C -0.840 173.661 174.700 -0.331 0.000 0.999 183 T CA -0.425 61.596 62.100 -0.131 0.000 0.952 183 T CB 1.009 69.805 68.868 -0.119 0.000 0.938 183 T HN 0.531 nan 8.240 nan 0.000 0.444 184 L N 4.182 124.991 121.223 -0.689 0.000 2.264 184 L HA 0.570 4.904 4.340 -0.010 0.000 0.289 184 L C -0.279 176.324 176.870 -0.445 0.000 1.044 184 L CA 0.217 54.584 54.840 -0.790 0.000 0.807 184 L CB 0.850 42.026 42.059 -1.471 0.000 1.192 184 L HN 0.579 nan 8.230 nan 0.000 0.425 185 T N 6.643 121.024 114.554 -0.288 0.000 2.770 185 T HA 0.703 5.047 4.350 -0.010 0.000 0.283 185 T C -0.275 174.349 174.700 -0.126 0.000 0.988 185 T CA -0.290 61.695 62.100 -0.192 0.000 0.957 185 T CB 0.862 69.644 68.868 -0.143 0.000 0.930 185 T HN 0.454 nan 8.240 nan 0.000 0.443 186 L N 1.584 122.747 121.223 -0.101 0.000 2.230 186 L HA 0.705 5.039 4.340 -0.010 0.000 0.255 186 L C 0.809 177.671 176.870 -0.014 0.000 1.039 186 L CA -1.375 53.453 54.840 -0.020 0.000 0.846 186 L CB 1.496 43.595 42.059 0.066 0.000 1.419 186 L HN 0.615 nan 8.230 nan 0.000 0.435 187 T N -3.281 111.292 114.554 0.033 0.000 2.899 187 T HA 0.153 4.497 4.350 -0.010 0.000 0.295 187 T C 0.869 175.615 174.700 0.077 0.000 1.033 187 T CA -0.538 61.583 62.100 0.035 0.000 1.084 187 T CB 1.218 70.112 68.868 0.043 0.000 0.979 187 T HN 0.690 nan 8.240 nan 0.000 0.532 188 K N 0.798 121.234 120.400 0.059 0.000 2.059 188 K HA -0.245 4.069 4.320 -0.010 0.000 0.212 188 K C 1.330 178.028 176.600 0.163 0.000 1.050 188 K CA 2.255 58.612 56.287 0.116 0.000 0.927 188 K CB -0.404 32.137 32.500 0.067 0.000 0.714 188 K HN 0.675 nan 8.250 nan 0.000 0.447 189 D N 0.660 121.121 120.400 0.101 0.000 2.097 189 D HA -0.144 4.490 4.640 -0.010 0.000 0.195 189 D C 1.897 178.255 176.300 0.096 0.000 0.989 189 D CA 1.305 55.353 54.000 0.080 0.000 0.827 189 D CB -0.196 40.632 40.800 0.047 0.000 0.966 189 D HN 0.408 nan 8.370 nan 0.000 0.456 190 E N -0.253 120.024 120.200 0.129 0.000 2.049 190 E HA -0.236 4.108 4.350 -0.010 0.000 0.198 190 E C 2.109 178.881 176.600 0.286 0.000 1.007 190 E CA 0.944 57.454 56.400 0.183 0.000 0.809 190 E CB -0.382 29.438 29.700 0.200 0.000 0.749 190 E HN 0.360 nan 8.360 nan 0.000 0.450 191 Y N 1.778 122.185 120.300 0.179 0.000 2.315 191 Y HA -0.182 4.364 4.550 -0.007 0.000 0.288 191 Y C 1.656 177.688 175.900 0.219 0.000 1.154 191 Y CA 1.504 59.744 58.100 0.232 0.000 1.229 191 Y CB 0.128 38.630 38.460 0.070 0.000 0.980 191 Y HN -0.006 nan 8.280 nan 0.000 0.540 192 E N -0.379 119.853 120.200 0.052 0.000 2.478 192 E HA 0.017 4.361 4.350 -0.010 0.000 0.194 192 E C 0.953 177.507 176.600 -0.077 0.000 1.045 192 E CA 0.014 56.377 56.400 -0.061 0.000 0.868 192 E CB 0.146 29.862 29.700 0.027 0.000 0.885 192 E HN 0.450 nan 8.360 nan 0.000 0.505 193 R N 0.813 121.253 120.500 -0.100 0.000 2.721 193 R HA 0.189 4.523 4.340 -0.010 0.000 0.296 193 R C -0.258 175.736 176.300 -0.511 0.000 1.174 193 R CA 0.100 56.053 56.100 -0.245 0.000 1.129 193 R CB 0.197 30.338 30.300 -0.265 0.000 1.316 193 R HN 0.048 nan 8.270 nan 0.000 0.571 194 H N -1.684 117.358 119.070 -0.047 0.000 3.037 194 H HA 0.135 4.685 4.556 -0.010 0.000 0.355 194 H C -0.213 175.047 175.328 -0.113 0.000 1.263 194 H CA -0.780 55.205 56.048 -0.106 0.000 1.129 194 H CB 1.962 31.623 29.762 -0.168 0.000 1.861 194 H HN -0.088 nan 8.280 nan 0.000 0.546 195 N N -0.229 118.449 118.700 -0.037 0.000 2.672 195 N HA -0.041 4.693 4.740 -0.010 0.000 0.229 195 N C -0.067 175.374 175.510 -0.113 0.000 1.043 195 N CA 0.349 53.381 53.050 -0.030 0.000 0.932 195 N CB 0.757 39.232 38.487 -0.019 0.000 1.500 195 N HN 0.311 nan 8.380 nan 0.000 0.445 196 S N -0.467 115.057 115.700 -0.293 0.000 2.480 196 S HA 0.411 4.875 4.470 -0.010 0.000 0.286 196 S C -1.622 172.595 174.600 -0.637 0.000 1.180 196 S CA -0.423 57.580 58.200 -0.328 0.000 1.075 196 S CB 0.015 63.089 63.200 -0.210 0.000 0.996 196 S HN 0.242 nan 8.310 nan 0.000 0.487 197 Y N 2.544 122.580 120.300 -0.440 0.000 2.326 197 Y HA 0.397 4.943 4.550 -0.007 0.000 0.329 197 Y C 0.397 176.111 175.900 -0.309 0.000 0.973 197 Y CA -0.556 57.289 58.100 -0.425 0.000 1.162 197 Y CB 2.190 40.161 38.460 -0.815 0.000 1.147 197 Y HN 0.525 nan 8.280 nan 0.000 0.456 198 T N 2.609 117.172 114.554 0.014 0.000 2.876 198 T HA 0.408 4.752 4.350 -0.010 0.000 0.289 198 T C -1.378 173.232 174.700 -0.150 0.000 1.014 198 T CA -0.577 61.488 62.100 -0.059 0.000 0.986 198 T CB 1.345 70.152 68.868 -0.102 0.000 1.021 198 T HN 0.686 nan 8.240 nan 0.000 0.458 199 c N 3.552 121.935 118.600 -0.362 0.000 2.344 199 c HA 0.634 5.198 4.570 -0.010 0.000 0.326 199 c C -0.417 173.392 174.090 -0.468 0.000 1.201 199 c CA -0.467 55.386 56.329 -0.793 0.000 1.410 199 c CB -0.426 41.582 42.510 -0.838 0.000 2.070 199 c HN 1.009 nan 8.230 nan 0.000 0.445 200 E N 3.837 123.769 120.200 -0.448 0.000 2.182 200 E HA 0.625 4.969 4.350 -0.010 0.000 0.258 200 E C -0.625 175.829 176.600 -0.243 0.000 0.879 200 E CA -0.184 56.057 56.400 -0.265 0.000 0.754 200 E CB 1.567 31.151 29.700 -0.192 0.000 1.162 200 E HN 0.883 nan 8.360 nan 0.000 0.419 201 A N 3.618 126.320 122.820 -0.195 0.000 2.253 201 A HA 0.369 4.683 4.320 -0.010 0.000 0.316 201 A C -0.198 177.324 177.584 -0.103 0.000 1.327 201 A CA -0.515 51.422 52.037 -0.166 0.000 0.917 201 A CB 0.918 19.808 19.000 -0.184 0.000 1.162 201 A HN 0.501 nan 8.150 nan 0.000 0.535 202 T N 3.799 118.306 114.554 -0.078 0.000 2.727 202 T HA 0.301 4.645 4.350 -0.010 0.000 0.298 202 T C -0.158 174.544 174.700 0.003 0.000 0.942 202 T CA 0.267 62.344 62.100 -0.037 0.000 0.997 202 T CB -0.309 68.536 68.868 -0.038 0.000 0.917 202 T HN 0.712 nan 8.240 nan 0.000 0.487 203 H N 2.238 121.244 119.070 -0.106 0.000 2.710 203 H HA 0.293 4.844 4.556 -0.009 0.000 0.361 203 H C 1.067 176.360 175.328 -0.059 0.000 1.175 203 H CA -0.916 55.067 56.048 -0.108 0.000 1.206 203 H CB 1.660 31.344 29.762 -0.131 0.000 1.750 203 H HN 0.582 nan 8.280 nan 0.000 0.553 204 K N -0.150 119.895 120.400 -0.591 0.000 2.283 204 K HA -0.070 4.244 4.320 -0.010 0.000 0.202 204 K C 1.224 177.720 176.600 -0.172 0.000 1.048 204 K CA 1.728 57.813 56.287 -0.336 0.000 0.948 204 K CB -0.138 32.148 32.500 -0.357 0.000 0.742 204 K HN 0.479 nan 8.250 nan 0.000 0.458 205 T N -2.077 112.424 114.554 -0.089 0.000 3.155 205 T HA -0.011 4.334 4.350 -0.010 0.000 0.264 205 T C 0.524 175.257 174.700 0.055 0.000 1.160 205 T CA 0.229 62.375 62.100 0.077 0.000 1.075 205 T CB -0.050 68.972 68.868 0.255 0.000 0.921 205 T HN 0.141 nan 8.240 nan 0.000 0.533 206 S N 0.602 116.317 115.700 0.024 0.000 2.545 206 S HA 0.409 4.873 4.470 -0.010 0.000 0.259 206 S C 0.999 175.596 174.600 -0.005 0.000 1.092 206 S CA 0.079 58.288 58.200 0.015 0.000 1.054 206 S CB 0.655 63.871 63.200 0.025 0.000 1.146 206 S HN 0.618 nan 8.310 nan 0.000 0.447 207 T N 2.150 116.697 114.554 -0.011 0.000 2.422 207 T HA -0.321 4.023 4.350 -0.010 0.000 0.175 207 T C 0.804 175.496 174.700 -0.013 0.000 1.638 207 T CA 2.293 64.386 62.100 -0.012 0.000 0.937 207 T CB -2.029 66.836 68.868 -0.006 0.000 0.798 207 T HN 1.695 nan 8.240 nan 0.000 0.473 208 S N 2.890 118.584 115.700 -0.009 0.000 2.489 208 S HA 0.675 5.139 4.470 -0.010 0.000 0.291 208 S C -2.946 171.642 174.600 -0.019 0.000 1.151 208 S CA -1.738 56.453 58.200 -0.015 0.000 1.082 208 S CB 1.559 64.750 63.200 -0.015 0.000 1.019 208 S HN 0.487 nan 8.310 nan 0.000 0.492 209 P HA 0.128 nan 4.420 nan 0.000 0.265 209 P C -0.692 176.581 177.300 -0.046 0.000 1.187 209 P CA -0.087 62.986 63.100 -0.045 0.000 0.766 209 P CB 0.102 31.767 31.700 -0.059 0.000 0.820 210 I N 2.745 123.282 120.570 -0.055 0.000 2.452 210 I HA 0.030 4.195 4.170 -0.010 0.000 0.287 210 I C 0.072 176.136 176.117 -0.088 0.000 1.079 210 I CA 0.256 61.519 61.300 -0.061 0.000 1.387 210 I CB 0.360 38.324 38.000 -0.060 0.000 1.404 210 I HN 0.017 nan 8.210 nan 0.000 0.522 211 V N 7.552 127.421 119.914 -0.075 0.000 2.370 211 V HA 0.471 4.586 4.120 -0.010 0.000 0.283 211 V C 0.148 176.196 176.094 -0.077 0.000 1.023 211 V CA -0.784 61.462 62.300 -0.089 0.000 0.857 211 V CB 1.217 32.997 31.823 -0.071 0.000 0.985 211 V HN 0.531 nan 8.190 nan 0.000 0.443 212 K N 2.508 122.849 120.400 -0.098 0.000 2.371 212 K HA 0.823 5.138 4.320 -0.010 0.000 0.251 212 K C -0.800 175.774 176.600 -0.042 0.000 0.934 212 K CA -0.466 55.786 56.287 -0.058 0.000 0.798 212 K CB 2.375 34.842 32.500 -0.055 0.000 1.204 212 K HN 0.669 nan 8.250 nan 0.000 0.427 213 S N 1.489 117.200 115.700 0.018 0.000 2.567 213 S HA 0.778 5.242 4.470 -0.010 0.000 0.270 213 S C -1.990 172.688 174.600 0.130 0.000 1.152 213 S CA -0.779 57.424 58.200 0.005 0.000 0.835 213 S CB 0.714 63.888 63.200 -0.042 0.000 1.115 213 S HN 0.485 nan 8.310 nan 0.000 0.459 214 F N 0.849 120.862 119.950 0.104 0.000 2.678 214 F HA 0.661 5.183 4.527 -0.009 0.000 0.308 214 F C -1.291 174.595 175.800 0.144 0.000 1.118 214 F CA -0.954 57.106 58.000 0.101 0.000 0.959 214 F CB 0.908 39.965 39.000 0.095 0.000 1.305 214 F HN 0.399 nan 8.300 nan 0.000 0.443 215 N N 3.288 122.186 118.700 0.330 0.000 2.408 215 N HA 0.771 5.505 4.740 -0.010 0.000 0.280 215 N C -0.745 174.992 175.510 0.378 0.000 1.002 215 N CA -0.436 52.748 53.050 0.223 0.000 0.907 215 N CB 1.892 40.450 38.487 0.120 0.000 1.161 215 N HN 0.810 nan 8.380 nan 0.000 0.488 216 R N 0.000 120.717 120.500 0.361 0.000 2.786 216 R HA 0.000 4.334 4.340 -0.010 0.000 0.208 216 R CA 0.000 56.259 56.100 0.265 0.000 0.921 216 R CB 0.000 30.425 30.300 0.208 0.000 0.687 216 R HN 0.000 nan 8.270 nan 0.000 0.535