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 3ley_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVVMTQTPLS LSVTLGQPAS IScKSSQSLL DSDGKTYLNW LLQRPGQSPK DATA SEQUENCE RLIYLVSKLA SGVPDRFTGS GSGTDFTLKI NRVEAEDLGI YYcWQGTHFP DATA SEQUENCE WTFGGGTKLE IKRADAAPTV SIFPPSSEQL TSGGASVVcF LNNFYPKDIN DATA SEQUENCE VKWKIDGSER QNGVLNSWTD QDSKDSTYSM SSTLTLTKDE YERHNSYTcE DATA SEQUENCE ATHKXXXSPI VKSFNRNEC 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 0.000 176.294 176.300 -0.010 0.000 2.045 1 D CA 0.000 53.990 54.000 -0.016 0.000 0.868 1 D CB 0.000 40.787 40.800 -0.021 0.000 0.688 2 V N 1.087 120.999 119.914 -0.004 0.000 2.485 2 V HA 0.175 4.300 4.120 0.009 0.000 0.287 2 V C 0.305 176.421 176.094 0.037 0.000 1.022 2 V CA -0.173 62.129 62.300 0.003 0.000 1.067 2 V CB 0.800 32.646 31.823 0.037 0.000 0.967 2 V HN 0.353 nan 8.190 nan 0.000 0.479 3 V N 7.298 127.233 119.914 0.035 0.000 2.383 3 V HA 0.374 4.500 4.120 0.009 0.000 0.275 3 V C 0.263 176.396 176.094 0.065 0.000 1.036 3 V CA -0.493 61.837 62.300 0.051 0.000 0.889 3 V CB 1.355 33.203 31.823 0.042 0.000 0.985 3 V HN 0.718 nan 8.190 nan 0.000 0.459 4 M N 4.138 123.785 119.600 0.079 0.000 2.180 4 M HA 0.476 4.962 4.480 0.009 0.000 0.350 4 M C -0.162 176.195 176.300 0.094 0.000 1.125 4 M CA -0.075 55.274 55.300 0.081 0.000 1.031 4 M CB 1.209 33.852 32.600 0.073 0.000 1.623 4 M HN 0.528 nan 8.290 nan 0.000 0.451 5 T N 3.468 118.078 114.554 0.093 0.000 2.861 5 T HA 0.571 4.926 4.350 0.009 0.000 0.287 5 T C -0.391 174.378 174.700 0.115 0.000 1.003 5 T CA -0.687 61.473 62.100 0.099 0.000 0.977 5 T CB 2.133 71.051 68.868 0.083 0.000 0.996 5 T HN 0.523 nan 8.240 nan 0.000 0.448 6 Q N 1.256 121.132 119.800 0.126 0.000 2.348 6 Q HA 0.764 5.109 4.340 0.009 0.000 0.271 6 Q C -0.617 175.460 176.000 0.128 0.000 1.067 6 Q CA -1.055 54.840 55.803 0.153 0.000 0.839 6 Q CB 2.311 31.160 28.738 0.186 0.000 1.354 6 Q HN 0.792 nan 8.270 nan 0.000 0.447 7 T N -1.505 113.129 114.554 0.133 0.000 2.923 7 T HA 0.608 4.963 4.350 0.009 0.000 0.311 7 T C -2.834 171.921 174.700 0.091 0.000 1.183 7 T CA -1.984 60.174 62.100 0.097 0.000 1.020 7 T CB 1.746 70.660 68.868 0.076 0.000 1.165 7 T HN 0.191 nan 8.240 nan 0.000 0.482 8 P HA 0.343 nan 4.420 nan 0.000 0.279 8 P C 0.924 178.262 177.300 0.064 0.000 1.282 8 P CA -0.912 62.221 63.100 0.055 0.000 0.788 8 P CB 0.555 32.278 31.700 0.038 0.000 1.139 9 L N -0.637 120.618 121.223 0.053 0.000 2.072 9 L HA 0.084 4.429 4.340 0.009 0.000 0.205 9 L C 0.322 177.222 176.870 0.051 0.000 1.079 9 L CA 2.057 56.929 54.840 0.053 0.000 0.752 9 L CB -0.358 41.725 42.059 0.040 0.000 0.906 9 L HN 0.170 nan 8.230 nan 0.000 0.436 10 S N -0.320 115.406 115.700 0.044 0.000 2.538 10 S HA 0.599 5.075 4.470 0.009 0.000 0.288 10 S C -1.345 173.283 174.600 0.046 0.000 1.108 10 S CA -0.478 57.751 58.200 0.049 0.000 0.971 10 S CB 2.151 65.375 63.200 0.040 0.000 1.041 10 S HN 0.098 nan 8.310 nan 0.000 0.483 11 L N 2.845 124.099 121.223 0.052 0.000 2.349 11 L HA 0.620 4.966 4.340 0.009 0.000 0.278 11 L C -0.742 176.160 176.870 0.053 0.000 0.996 11 L CA -0.063 54.799 54.840 0.037 0.000 0.825 11 L CB 1.603 43.666 42.059 0.008 0.000 1.243 11 L HN 0.598 nan 8.230 nan 0.000 0.412 12 S N 4.208 119.942 115.700 0.058 0.000 2.420 12 S HA 0.693 5.168 4.470 0.009 0.000 0.313 12 S C -0.527 174.104 174.600 0.053 0.000 1.079 12 S CA -0.507 57.743 58.200 0.085 0.000 1.104 12 S CB 0.980 64.251 63.200 0.117 0.000 0.969 12 S HN 0.385 nan 8.310 nan 0.000 0.471 13 V N 3.174 123.111 119.914 0.038 0.000 2.604 13 V HA 0.413 4.539 4.120 0.009 0.000 0.305 13 V C 0.435 176.528 176.094 -0.001 0.000 1.043 13 V CA -0.834 61.469 62.300 0.004 0.000 0.888 13 V CB 2.082 33.889 31.823 -0.026 0.000 0.995 13 V HN 0.746 nan 8.190 nan 0.000 0.429 14 T N 4.988 119.534 114.554 -0.012 0.000 2.901 14 T HA 0.294 4.649 4.350 0.009 0.000 0.301 14 T C 0.008 174.687 174.700 -0.035 0.000 1.012 14 T CA -0.127 61.959 62.100 -0.024 0.000 1.135 14 T CB 0.603 69.457 68.868 -0.022 0.000 0.936 14 T HN 0.430 nan 8.240 nan 0.000 0.539 15 L N 3.526 124.725 121.223 -0.040 0.000 2.601 15 L HA 0.295 4.641 4.340 0.009 0.000 0.277 15 L C 1.396 178.240 176.870 -0.042 0.000 1.219 15 L CA 2.006 56.821 54.840 -0.041 0.000 0.915 15 L CB -0.428 41.606 42.059 -0.042 0.000 1.160 15 L HN 0.994 nan 8.230 nan 0.000 0.494 16 G N 1.977 110.748 108.800 -0.049 0.000 2.258 16 G HA2 -0.201 3.764 3.960 0.009 0.000 0.233 16 G HA3 -0.201 3.764 3.960 0.009 0.000 0.233 16 G C 0.343 175.208 174.900 -0.058 0.000 1.006 16 G CA -0.031 45.039 45.100 -0.051 0.000 0.620 16 G HN 0.589 nan 8.290 nan 0.000 0.511 17 Q N 1.205 120.970 119.800 -0.058 0.000 2.306 17 Q HA 0.470 4.816 4.340 0.009 0.000 0.241 17 Q C -2.429 173.520 176.000 -0.085 0.000 0.948 17 Q CA -1.583 54.184 55.803 -0.061 0.000 0.886 17 Q CB 1.055 29.764 28.738 -0.048 0.000 1.227 17 Q HN 0.268 nan 8.270 nan 0.000 0.457 18 P HA 0.234 nan 4.420 nan 0.000 0.274 18 P C -1.411 175.816 177.300 -0.122 0.000 1.231 18 P CA -0.165 62.863 63.100 -0.121 0.000 0.790 18 P CB 0.755 32.391 31.700 -0.107 0.000 0.951 19 A N 1.349 124.070 122.820 -0.165 0.000 2.393 19 A HA 0.668 4.994 4.320 0.009 0.000 0.306 19 A C -0.576 176.893 177.584 -0.192 0.000 1.050 19 A CA -0.428 51.512 52.037 -0.162 0.000 0.724 19 A CB 1.101 19.992 19.000 -0.181 0.000 1.248 19 A HN 0.485 nan 8.150 nan 0.000 0.424 20 S N 2.107 117.718 115.700 -0.148 0.000 2.532 20 S HA 0.806 5.282 4.470 0.009 0.000 0.299 20 S C -0.751 173.781 174.600 -0.114 0.000 1.105 20 S CA -0.509 57.602 58.200 -0.148 0.000 1.018 20 S CB 0.634 63.774 63.200 -0.099 0.000 1.021 20 S HN 0.586 nan 8.310 nan 0.000 0.483 21 I N 2.341 122.827 120.570 -0.139 0.000 2.493 21 I HA 0.542 4.718 4.170 0.009 0.000 0.298 21 I C 0.239 176.419 176.117 0.105 0.000 0.998 21 I CA -0.699 60.586 61.300 -0.025 0.000 1.137 21 I CB 2.187 40.160 38.000 -0.045 0.000 1.310 21 I HN 0.680 nan 8.210 nan 0.000 0.445 22 S N 3.911 119.721 115.700 0.185 0.000 2.549 22 S HA 0.638 5.113 4.470 0.009 0.000 0.297 22 S C -1.093 173.703 174.600 0.326 0.000 1.115 22 S CA -0.424 57.917 58.200 0.235 0.000 1.059 22 S CB 1.358 64.640 63.200 0.137 0.000 1.046 22 S HN 0.767 nan 8.310 nan 0.000 0.506 23 c N 4.808 123.619 118.600 0.351 0.000 2.609 23 c HA 0.750 5.325 4.570 0.009 0.000 0.313 23 c C -1.358 172.880 174.090 0.248 0.000 1.175 23 c CA -0.558 55.934 56.329 0.271 0.000 1.434 23 c CB 0.438 43.053 42.510 0.176 0.000 2.005 23 c HN 1.005 nan 8.230 nan 0.000 0.471 24 K N 3.236 123.742 120.400 0.177 0.000 2.422 24 K HA 0.664 4.989 4.320 0.009 0.000 0.251 24 K C -0.752 175.934 176.600 0.143 0.000 0.933 24 K CA -0.228 56.154 56.287 0.159 0.000 0.798 24 K CB 2.339 34.901 32.500 0.102 0.000 1.238 24 K HN 0.818 nan 8.250 nan 0.000 0.428 25 S N -0.575 115.220 115.700 0.160 0.000 2.578 25 S HA 0.182 4.658 4.470 0.009 0.000 0.301 25 S C 0.821 175.474 174.600 0.089 0.000 1.091 25 S CA -0.691 57.587 58.200 0.130 0.000 1.032 25 S CB 1.646 64.954 63.200 0.179 0.000 1.064 25 S HN 0.620 nan 8.310 nan 0.000 0.508 26 S N 0.075 115.811 115.700 0.060 0.000 2.607 26 S HA 0.094 4.570 4.470 0.009 0.000 0.224 26 S C 0.441 175.050 174.600 0.015 0.000 0.969 26 S CA 0.121 58.340 58.200 0.031 0.000 0.927 26 S CB -0.913 62.297 63.200 0.016 0.000 0.772 26 S HN 0.986 nan 8.310 nan 0.000 0.533 27 Q N -0.724 119.094 119.800 0.030 0.000 2.647 27 Q HA 0.464 4.809 4.340 0.009 0.000 0.283 27 Q C -1.119 174.953 176.000 0.120 0.000 0.943 27 Q CA -0.831 54.988 55.803 0.026 0.000 0.813 27 Q CB 0.638 29.333 28.738 -0.072 0.000 1.477 27 Q HN -0.012 nan 8.270 nan 0.000 0.393 28 S N 0.638 116.424 115.700 0.143 0.000 2.546 28 S HA 0.109 4.584 4.470 0.009 0.000 0.290 28 S C 0.594 175.392 174.600 0.331 0.000 1.290 28 S CA -0.175 58.143 58.200 0.198 0.000 1.069 28 S CB -0.008 63.275 63.200 0.139 0.000 0.846 28 S HN 0.548 nan 8.310 nan 0.000 0.495 29 L N 4.218 125.616 121.223 0.291 0.000 2.607 29 L HA 0.278 4.624 4.340 0.009 0.000 0.228 29 L C 0.399 177.334 176.870 0.108 0.000 1.123 29 L CA -0.283 54.682 54.840 0.209 0.000 0.890 29 L CB -0.149 42.006 42.059 0.159 0.000 1.103 29 L HN 0.516 nan 8.230 nan 0.000 0.468 30 L N 1.156 122.455 121.223 0.125 0.000 2.433 30 L HA 0.150 4.495 4.340 0.009 0.000 0.275 30 L C 0.047 176.948 176.870 0.051 0.000 1.128 30 L CA 0.274 55.154 54.840 0.066 0.000 0.875 30 L CB 0.298 42.395 42.059 0.063 0.000 1.171 30 L HN -0.012 nan 8.230 nan 0.000 0.463 31 D N 1.569 121.993 120.400 0.040 0.000 2.354 31 D HA 0.182 4.828 4.640 0.009 0.000 0.247 31 D C 1.086 177.422 176.300 0.059 0.000 1.138 31 D CA 0.539 54.578 54.000 0.065 0.000 0.958 31 D CB 1.413 42.321 40.800 0.181 0.000 1.144 31 D HN 0.657 nan 8.370 nan 0.000 0.458 32 S N 0.650 116.387 115.700 0.061 0.000 2.547 32 S HA -0.157 4.319 4.470 0.009 0.000 0.235 32 S C 1.077 175.706 174.600 0.047 0.000 0.980 32 S CA 0.746 58.977 58.200 0.051 0.000 0.941 32 S CB -0.217 63.012 63.200 0.049 0.000 0.763 32 S HN 0.624 nan 8.310 nan 0.000 0.532 33 D N 0.123 120.561 120.400 0.064 0.000 2.339 33 D HA 0.246 4.892 4.640 0.009 0.000 0.217 33 D C 1.453 177.773 176.300 0.032 0.000 1.050 33 D CA 0.677 54.712 54.000 0.059 0.000 0.856 33 D CB -0.403 40.455 40.800 0.096 0.000 0.922 33 D HN 0.529 nan 8.370 nan 0.000 0.518 34 G N -0.022 108.789 108.800 0.018 0.000 2.254 34 G HA2 -0.254 3.712 3.960 0.009 0.000 0.225 34 G HA3 -0.254 3.712 3.960 0.009 0.000 0.225 34 G C 0.287 175.152 174.900 -0.057 0.000 1.003 34 G CA 0.046 45.139 45.100 -0.011 0.000 0.622 34 G HN 0.445 nan 8.290 nan 0.000 0.507 35 K N 0.686 121.020 120.400 -0.110 0.000 2.087 35 K HA 0.597 4.922 4.320 0.009 0.000 0.255 35 K C -0.622 175.761 176.600 -0.361 0.000 0.988 35 K CA -0.068 56.044 56.287 -0.293 0.000 0.915 35 K CB 1.151 33.349 32.500 -0.504 0.000 1.043 35 K HN 0.075 nan 8.250 nan 0.000 0.457 36 T N 2.236 116.546 114.554 -0.406 0.000 2.809 36 T HA 0.239 4.595 4.350 0.009 0.000 0.296 36 T C -0.841 173.600 174.700 -0.431 0.000 1.015 36 T CA -0.520 61.416 62.100 -0.274 0.000 0.954 36 T CB 0.017 68.857 68.868 -0.047 0.000 0.950 36 T HN 0.310 nan 8.240 nan 0.000 0.450 37 Y N 3.586 123.760 120.300 -0.210 0.000 2.767 37 Y HA 0.340 4.894 4.550 0.007 0.000 0.354 37 Y C 0.352 175.961 175.900 -0.485 0.000 1.292 37 Y CA -0.819 57.091 58.100 -0.317 0.000 1.749 37 Y CB 0.134 38.404 38.460 -0.317 0.000 1.841 37 Y HN 0.327 nan 8.280 nan 0.000 0.454 38 L N 3.324 124.267 121.223 -0.467 0.000 2.307 38 L HA 0.530 4.876 4.340 0.009 0.000 0.284 38 L C -1.162 175.316 176.870 -0.652 0.000 1.023 38 L CA -0.151 54.261 54.840 -0.713 0.000 0.810 38 L CB 1.074 42.446 42.059 -1.146 0.000 1.231 38 L HN 0.475 nan 8.230 nan 0.000 0.423 39 N N 4.133 122.301 118.700 -0.887 0.000 2.292 39 N HA 0.437 5.183 4.740 0.009 0.000 0.303 39 N C -1.618 173.534 175.510 -0.597 0.000 1.140 39 N CA -0.287 52.309 53.050 -0.757 0.000 0.788 39 N CB 1.855 39.524 38.487 -1.364 0.000 1.361 39 N HN 0.519 nan 8.380 nan 0.000 0.489 40 W N 0.757 122.032 121.300 -0.041 0.000 2.689 40 W HA 0.634 5.298 4.660 0.005 0.000 0.340 40 W C -0.505 176.191 176.519 0.294 0.000 1.060 40 W CA -0.613 56.836 57.345 0.172 0.000 1.218 40 W CB 1.281 30.837 29.460 0.159 0.000 1.410 40 W HN 0.190 nan 8.180 nan 0.000 0.528 41 L N 3.405 125.015 121.223 0.644 0.000 2.422 41 L HA 0.672 5.017 4.340 0.009 0.000 0.264 41 L C -1.649 175.437 176.870 0.360 0.000 0.984 41 L CA -0.983 54.154 54.840 0.495 0.000 0.819 41 L CB 1.859 44.254 42.059 0.561 0.000 1.330 41 L HN 0.328 nan 8.230 nan 0.000 0.410 42 L N 3.445 124.747 121.223 0.132 0.000 2.362 42 L HA 0.596 4.941 4.340 0.009 0.000 0.275 42 L C -1.024 175.812 176.870 -0.057 0.000 0.998 42 L CA 0.021 54.764 54.840 -0.161 0.000 0.820 42 L CB 1.706 43.553 42.059 -0.352 0.000 1.270 42 L HN 0.759 nan 8.230 nan 0.000 0.415 43 Q N 4.896 124.660 119.800 -0.059 0.000 2.401 43 Q HA 0.465 4.811 4.340 0.009 0.000 0.260 43 Q C -0.869 175.110 176.000 -0.036 0.000 1.034 43 Q CA -0.595 55.224 55.803 0.027 0.000 0.737 43 Q CB 0.924 29.784 28.738 0.203 0.000 1.227 43 Q HN 0.687 nan 8.270 nan 0.000 0.488 44 R N 3.242 123.718 120.500 -0.039 0.000 2.582 44 R HA 0.307 4.653 4.340 0.009 0.000 0.271 44 R C -2.284 174.018 176.300 0.004 0.000 1.078 44 R CA -1.725 54.361 56.100 -0.023 0.000 1.127 44 R CB 0.024 30.313 30.300 -0.017 0.000 1.038 44 R HN 0.453 nan 8.270 nan 0.000 0.500 45 P HA -0.091 nan 4.420 nan 0.000 0.261 45 P C 0.507 177.816 177.300 0.016 0.000 1.173 45 P CA 1.156 64.270 63.100 0.023 0.000 0.760 45 P CB 0.384 32.098 31.700 0.023 0.000 0.783 46 G N 1.732 110.544 108.800 0.019 0.000 2.168 46 G HA2 -0.268 3.698 3.960 0.009 0.000 0.263 46 G HA3 -0.268 3.698 3.960 0.009 0.000 0.263 46 G C 0.029 174.931 174.900 0.004 0.000 0.977 46 G CA 0.022 45.129 45.100 0.011 0.000 0.659 46 G HN 0.602 nan 8.290 nan 0.000 0.533 47 Q N -0.281 119.521 119.800 0.004 0.000 2.359 47 Q HA 0.664 5.009 4.340 0.009 0.000 0.275 47 Q C -0.149 175.847 176.000 -0.006 0.000 1.082 47 Q CA -0.656 55.145 55.803 -0.003 0.000 0.849 47 Q CB 1.669 30.404 28.738 -0.004 0.000 1.377 47 Q HN 0.195 nan 8.270 nan 0.000 0.452 48 S N 1.795 117.487 115.700 -0.014 0.000 2.585 48 S HA 0.273 4.749 4.470 0.009 0.000 0.273 48 S C -2.241 172.349 174.600 -0.016 0.000 1.339 48 S CA -0.892 57.293 58.200 -0.025 0.000 1.028 48 S CB 0.108 63.291 63.200 -0.029 0.000 0.906 48 S HN 0.337 nan 8.310 nan 0.000 0.528 49 P HA 0.212 nan 4.420 nan 0.000 0.268 49 P C -0.644 176.666 177.300 0.017 0.000 1.205 49 P CA 0.006 63.108 63.100 0.003 0.000 0.771 49 P CB 0.407 32.073 31.700 -0.056 0.000 0.858 50 K N 1.889 122.315 120.400 0.043 0.000 2.371 50 K HA 0.386 4.711 4.320 0.009 0.000 0.251 50 K C -0.131 176.528 176.600 0.098 0.000 0.934 50 K CA -0.994 55.321 56.287 0.046 0.000 0.798 50 K CB 2.505 35.011 32.500 0.010 0.000 1.204 50 K HN 0.335 nan 8.250 nan 0.000 0.427 51 R N 2.267 122.835 120.500 0.114 0.000 2.491 51 R HA 0.063 4.409 4.340 0.009 0.000 0.283 51 R C 0.246 176.622 176.300 0.126 0.000 1.072 51 R CA 0.103 56.306 56.100 0.173 0.000 1.048 51 R CB 0.431 30.829 30.300 0.164 0.000 0.983 51 R HN 0.533 nan 8.270 nan 0.000 0.450 52 L N 4.826 126.150 121.223 0.168 0.000 2.641 52 L HA 0.421 4.766 4.340 0.009 0.000 0.207 52 L C -0.484 176.462 176.870 0.126 0.000 1.049 52 L CA 0.602 55.487 54.840 0.074 0.000 0.866 52 L CB 0.708 42.807 42.059 0.067 0.000 1.264 52 L HN 0.519 nan 8.230 nan 0.000 0.483 53 I N -0.118 120.591 120.570 0.233 0.000 2.656 53 I HA 0.297 4.472 4.170 0.009 0.000 0.292 53 I C -1.321 174.915 176.117 0.198 0.000 1.144 53 I CA -0.613 60.804 61.300 0.195 0.000 1.038 53 I CB 1.682 39.846 38.000 0.273 0.000 1.244 53 I HN 0.114 nan 8.210 nan 0.000 0.420 54 Y N 3.169 123.468 120.300 -0.002 0.000 2.576 54 Y HA 0.731 5.285 4.550 0.007 0.000 0.346 54 Y C 0.323 176.160 175.900 -0.105 0.000 1.018 54 Y CA -1.465 56.573 58.100 -0.102 0.000 1.050 54 Y CB 1.390 39.794 38.460 -0.093 0.000 1.280 54 Y HN 0.420 nan 8.280 nan 0.000 0.474 55 L N 2.357 123.520 121.223 -0.100 0.000 3.660 55 L HA -0.394 3.952 4.340 0.009 0.000 0.440 55 L C 0.621 177.374 176.870 -0.196 0.000 1.262 55 L CA 0.623 55.339 54.840 -0.207 0.000 0.837 55 L CB -1.873 40.072 42.059 -0.191 0.000 1.689 55 L HN 0.942 nan 8.230 nan 0.000 0.890 56 V N -3.271 116.552 119.914 -0.153 0.000 0.481 56 V HA -0.486 3.639 4.120 0.009 0.000 0.092 56 V C 1.523 177.636 176.094 0.031 0.000 2.400 56 V CA 2.647 64.935 62.300 -0.020 0.000 3.646 56 V CB -1.319 30.540 31.823 0.060 0.000 0.927 56 V HN 0.861 nan 8.190 nan 0.000 0.973 57 S N -1.690 113.967 115.700 -0.071 0.000 2.649 57 S HA 0.290 4.765 4.470 0.009 0.000 0.246 57 S C 0.322 174.825 174.600 -0.162 0.000 1.057 57 S CA -0.055 58.103 58.200 -0.071 0.000 1.051 57 S CB 0.314 63.484 63.200 -0.050 0.000 1.018 57 S HN 0.723 nan 8.310 nan 0.000 0.569 58 K N 1.926 122.118 120.400 -0.346 0.000 2.368 58 K HA 0.369 4.695 4.320 0.009 0.000 0.282 58 K C -0.822 175.507 176.600 -0.453 0.000 1.035 58 K CA -0.064 55.901 56.287 -0.536 0.000 0.973 58 K CB 0.692 32.560 32.500 -1.054 0.000 0.957 58 K HN 0.308 nan 8.250 nan 0.000 0.474 59 L N 2.781 123.891 121.223 -0.188 0.000 2.305 59 L HA 0.271 4.617 4.340 0.009 0.000 0.281 59 L C 0.548 177.494 176.870 0.126 0.000 1.085 59 L CA -0.644 54.185 54.840 -0.018 0.000 0.813 59 L CB 1.264 43.333 42.059 0.016 0.000 1.157 59 L HN 0.692 nan 8.230 nan 0.000 0.436 60 A N 2.477 125.415 122.820 0.196 0.000 2.445 60 A HA 0.162 4.488 4.320 0.009 0.000 0.242 60 A C 0.544 178.200 177.584 0.119 0.000 1.075 60 A CA -0.144 52.027 52.037 0.224 0.000 0.777 60 A CB 0.408 19.506 19.000 0.163 0.000 1.013 60 A HN 0.680 nan 8.150 nan 0.000 0.493 61 S N 0.800 116.561 115.700 0.101 0.000 2.555 61 S HA 0.400 4.876 4.470 0.009 0.000 0.293 61 S C 1.386 176.012 174.600 0.042 0.000 1.248 61 S CA 1.204 59.442 58.200 0.063 0.000 1.096 61 S CB -0.524 62.705 63.200 0.048 0.000 0.881 61 S HN 2.350 nan 8.310 nan 0.000 0.498 62 G N 3.192 112.014 108.800 0.037 0.000 2.253 62 G HA2 -0.206 3.760 3.960 0.009 0.000 0.209 62 G HA3 -0.206 3.760 3.960 0.009 0.000 0.209 62 G C -0.030 174.883 174.900 0.022 0.000 0.997 62 G CA -0.137 44.979 45.100 0.026 0.000 0.640 62 G HN 0.937 nan 8.290 nan 0.000 0.496 63 V N 3.113 123.036 119.914 0.016 0.000 2.530 63 V HA 0.462 4.587 4.120 0.009 0.000 0.282 63 V C -1.215 174.919 176.094 0.068 0.000 1.048 63 V CA -1.168 61.128 62.300 -0.007 0.000 0.997 63 V CB 1.061 32.844 31.823 -0.067 0.000 0.987 63 V HN 0.198 nan 8.190 nan 0.000 0.477 64 P HA 0.121 nan 4.420 nan 0.000 0.269 64 P C 0.290 177.710 177.300 0.199 0.000 1.215 64 P CA -0.299 62.905 63.100 0.175 0.000 0.780 64 P CB 0.448 32.285 31.700 0.229 0.000 0.898 65 D N 1.453 121.921 120.400 0.112 0.000 2.378 65 D HA -0.119 4.526 4.640 0.009 0.000 0.227 65 D C 1.135 177.469 176.300 0.055 0.000 1.012 65 D CA 0.713 54.760 54.000 0.078 0.000 0.905 65 D CB -0.331 40.490 40.800 0.036 0.000 0.895 65 D HN 0.286 nan 8.370 nan 0.000 0.532 66 R N -0.557 119.976 120.500 0.056 0.000 2.127 66 R HA -0.029 4.316 4.340 0.009 0.000 0.238 66 R C 0.171 176.347 176.300 -0.208 0.000 1.134 66 R CA 0.536 56.576 56.100 -0.101 0.000 0.975 66 R CB -0.347 29.846 30.300 -0.178 0.000 0.865 66 R HN 0.199 nan 8.270 nan 0.000 0.447 67 F N 0.752 120.675 119.950 -0.045 0.000 2.424 67 F HA 0.176 4.712 4.527 0.015 0.000 0.356 67 F C 0.316 176.062 175.800 -0.089 0.000 1.110 67 F CA 0.076 58.031 58.000 -0.075 0.000 1.161 67 F CB 1.537 40.513 39.000 -0.040 0.000 1.115 67 F HN -0.273 nan 8.300 nan 0.000 0.507 68 T N 2.575 117.128 114.554 -0.002 0.000 2.840 68 T HA 0.585 4.941 4.350 0.009 0.000 0.287 68 T C 0.119 174.772 174.700 -0.079 0.000 0.991 68 T CA -0.866 61.214 62.100 -0.034 0.000 0.964 68 T CB 1.426 70.260 68.868 -0.056 0.000 0.954 68 T HN 0.785 nan 8.240 nan 0.000 0.438 69 G N 1.696 110.469 108.800 -0.045 0.000 2.389 69 G HA2 0.692 4.658 3.960 0.009 0.000 0.328 69 G HA3 0.692 4.658 3.960 0.009 0.000 0.328 69 G C -0.485 174.449 174.900 0.056 0.000 1.133 69 G CA -0.573 44.517 45.100 -0.017 0.000 0.891 69 G HN 0.901 nan 8.290 nan 0.000 0.485 70 S N -0.453 115.327 115.700 0.133 0.000 2.672 70 S HA 0.949 5.425 4.470 0.009 0.000 0.271 70 S C -0.071 174.672 174.600 0.237 0.000 1.171 70 S CA 0.012 58.293 58.200 0.135 0.000 0.817 70 S CB 1.569 64.799 63.200 0.050 0.000 1.150 70 S HN 2.572 nan 8.310 nan 0.000 0.478 71 G N -0.112 108.760 108.800 0.119 0.000 2.408 71 G HA2 0.467 4.433 3.960 0.009 0.000 0.682 71 G HA3 0.467 4.433 3.960 0.009 0.000 0.682 71 G C -0.567 174.242 174.900 -0.152 0.000 1.303 71 G CA 0.200 45.260 45.100 -0.067 0.000 0.966 71 G HN 2.416 nan 8.290 nan 0.000 0.560 72 S N -1.681 113.670 115.700 -0.582 0.000 2.615 72 S HA 0.917 5.393 4.470 0.009 0.000 0.268 72 S C 1.219 175.534 174.600 -0.474 0.000 1.146 72 S CA 0.694 58.692 58.200 -0.337 0.000 0.818 72 S CB 1.204 64.343 63.200 -0.102 0.000 1.111 72 S HN 3.051 nan 8.310 nan 0.000 0.465 73 G N 1.515 110.249 108.800 -0.110 0.000 3.181 73 G HA2 -0.357 3.608 3.960 0.009 0.000 0.322 73 G HA3 -0.357 3.608 3.960 0.009 0.000 0.322 73 G C 0.788 175.697 174.900 0.014 0.000 1.246 73 G CA 1.792 46.873 45.100 -0.033 0.000 0.989 73 G HN 2.340 nan 8.290 nan 0.000 0.607 74 T N -2.699 111.780 114.554 -0.124 0.000 3.209 74 T HA 0.486 4.842 4.350 0.009 0.000 0.295 74 T C -0.367 174.272 174.700 -0.101 0.000 0.977 74 T CA 0.782 62.889 62.100 0.012 0.000 0.922 74 T CB 0.810 69.703 68.868 0.041 0.000 1.152 74 T HN 0.468 nan 8.240 nan 0.000 0.527 75 D N 0.987 121.092 120.400 -0.492 0.000 2.620 75 D HA 0.538 5.183 4.640 0.009 0.000 0.252 75 D C -1.296 174.608 176.300 -0.660 0.000 1.207 75 D CA -0.218 53.567 54.000 -0.358 0.000 0.884 75 D CB 1.654 42.328 40.800 -0.211 0.000 1.262 75 D HN 0.218 nan 8.370 nan 0.000 0.552 76 F N 0.049 120.067 119.950 0.114 0.000 2.603 76 F HA 0.539 5.073 4.527 0.011 0.000 0.317 76 F C 0.453 176.419 175.800 0.277 0.000 1.066 76 F CA -0.577 57.535 58.000 0.187 0.000 0.941 76 F CB 2.428 41.552 39.000 0.206 0.000 1.291 76 F HN -0.103 nan 8.300 nan 0.000 0.472 77 T N 2.430 117.259 114.554 0.459 0.000 2.952 77 T HA 0.514 4.869 4.350 0.009 0.000 0.305 77 T C -1.899 172.787 174.700 -0.023 0.000 1.064 77 T CA -0.461 61.773 62.100 0.225 0.000 1.008 77 T CB 1.887 70.800 68.868 0.075 0.000 1.078 77 T HN 0.442 nan 8.240 nan 0.000 0.459 78 L N 3.227 124.196 121.223 -0.424 0.000 2.305 78 L HA 0.678 5.023 4.340 0.009 0.000 0.284 78 L C -0.405 176.204 176.870 -0.436 0.000 1.013 78 L CA -0.377 53.997 54.840 -0.776 0.000 0.819 78 L CB 0.923 41.998 42.059 -1.639 0.000 1.227 78 L HN 0.542 nan 8.230 nan 0.000 0.417 79 K N 6.062 126.277 120.400 -0.308 0.000 2.274 79 K HA 0.570 4.895 4.320 0.009 0.000 0.262 79 K C -1.327 175.083 176.600 -0.317 0.000 0.961 79 K CA -0.569 55.564 56.287 -0.257 0.000 0.833 79 K CB 1.051 33.447 32.500 -0.173 0.000 1.102 79 K HN 0.724 nan 8.250 nan 0.000 0.436 80 I N 4.972 125.310 120.570 -0.387 0.000 2.330 80 I HA 0.116 4.292 4.170 0.009 0.000 0.286 80 I C 0.732 176.630 176.117 -0.365 0.000 1.025 80 I CA -0.846 60.121 61.300 -0.554 0.000 1.197 80 I CB 1.235 38.848 38.000 -0.644 0.000 1.358 80 I HN 0.664 nan 8.210 nan 0.000 0.467 81 N N 4.886 123.396 118.700 -0.317 0.000 2.058 81 N HA -0.064 4.682 4.740 0.009 0.000 0.191 81 N C 0.508 175.917 175.510 -0.168 0.000 1.037 81 N CA 1.336 54.267 53.050 -0.198 0.000 0.848 81 N CB 0.111 38.507 38.487 -0.151 0.000 1.021 81 N HN 0.471 nan 8.380 nan 0.000 0.422 82 R N 1.255 121.648 120.500 -0.178 0.000 2.443 82 R HA 0.314 4.659 4.340 0.009 0.000 0.287 82 R C -0.843 175.375 176.300 -0.137 0.000 1.425 82 R CA -0.465 55.558 56.100 -0.128 0.000 1.300 82 R CB 0.791 31.038 30.300 -0.089 0.000 1.129 82 R HN -0.109 nan 8.270 nan 0.000 0.577 83 V N 2.957 122.788 119.914 -0.139 0.000 2.644 83 V HA -0.093 4.033 4.120 0.009 0.000 0.305 83 V C 0.931 176.988 176.094 -0.062 0.000 1.053 83 V CA 0.877 63.106 62.300 -0.119 0.000 1.186 83 V CB 0.228 31.992 31.823 -0.098 0.000 0.895 83 V HN 0.521 nan 8.190 nan 0.000 0.490 84 E N 2.887 123.069 120.200 -0.030 0.000 2.249 84 E HA 0.613 4.968 4.350 0.009 0.000 0.263 84 E C 0.955 177.567 176.600 0.020 0.000 0.950 84 E CA -0.316 56.084 56.400 -0.001 0.000 0.827 84 E CB 1.648 31.359 29.700 0.018 0.000 1.220 84 E HN 0.595 nan 8.360 nan 0.000 0.411 85 A N 1.331 124.157 122.820 0.011 0.000 1.883 85 A HA -0.230 4.095 4.320 0.009 0.000 0.217 85 A C 1.647 179.250 177.584 0.033 0.000 1.186 85 A CA 1.750 53.792 52.037 0.008 0.000 0.624 85 A CB -0.599 18.394 19.000 -0.012 0.000 0.822 85 A HN 0.639 nan 8.150 nan 0.000 0.444 86 E N 0.684 120.911 120.200 0.044 0.000 2.472 86 E HA -0.100 4.256 4.350 0.009 0.000 0.200 86 E C 0.808 177.471 176.600 0.105 0.000 1.046 86 E CA 0.943 57.377 56.400 0.058 0.000 0.871 86 E CB -0.201 29.530 29.700 0.053 0.000 0.806 86 E HN 0.540 nan 8.360 nan 0.000 0.533 87 D N 0.323 120.812 120.400 0.148 0.000 2.348 87 D HA -0.017 4.628 4.640 0.009 0.000 0.216 87 D C 0.496 176.963 176.300 0.278 0.000 0.970 87 D CA 0.214 54.377 54.000 0.271 0.000 0.889 87 D CB -0.272 40.686 40.800 0.264 0.000 0.912 87 D HN 0.231 nan 8.370 nan 0.000 0.524 88 L N -1.090 120.230 121.223 0.162 0.000 2.467 88 L HA 0.530 4.876 4.340 0.009 0.000 0.270 88 L C 0.791 177.727 176.870 0.111 0.000 1.205 88 L CA 0.291 55.222 54.840 0.151 0.000 0.828 88 L CB 0.521 42.629 42.059 0.081 0.000 1.101 88 L HN 0.080 nan 8.230 nan 0.000 0.479 89 G N 1.994 110.864 108.800 0.117 0.000 2.291 89 G HA2 0.171 4.137 3.960 0.009 0.000 0.249 89 G HA3 0.171 4.137 3.960 0.009 0.000 0.249 89 G C -1.368 173.547 174.900 0.024 0.000 1.340 89 G CA -0.504 44.613 45.100 0.029 0.000 1.017 89 G HN 0.793 nan 8.290 nan 0.000 0.470 90 I N 0.713 121.220 120.570 -0.106 0.000 2.406 90 I HA 0.481 4.657 4.170 0.009 0.000 0.290 90 I C -1.084 174.803 176.117 -0.382 0.000 0.999 90 I CA -0.717 60.475 61.300 -0.181 0.000 1.124 90 I CB 1.778 39.636 38.000 -0.236 0.000 1.289 90 I HN 0.400 nan 8.210 nan 0.000 0.441 91 Y N 5.401 125.576 120.300 -0.208 0.000 2.341 91 Y HA 0.485 5.041 4.550 0.009 0.000 0.337 91 Y C -0.702 175.148 175.900 -0.083 0.000 1.014 91 Y CA -0.504 57.593 58.100 -0.004 0.000 1.111 91 Y CB 1.144 39.709 38.460 0.174 0.000 1.194 91 Y HN 0.322 nan 8.280 nan 0.000 0.462 92 Y N 1.789 122.377 120.300 0.479 0.000 2.393 92 Y HA 0.525 5.079 4.550 0.007 0.000 0.341 92 Y C 0.071 176.145 175.900 0.292 0.000 0.988 92 Y CA -1.409 56.916 58.100 0.376 0.000 1.078 92 Y CB 1.318 39.971 38.460 0.321 0.000 1.203 92 Y HN 0.723 nan 8.280 nan 0.000 0.453 93 c N 3.052 121.685 118.600 0.055 0.000 2.366 93 c HA 0.848 5.423 4.570 0.009 0.000 0.345 93 c C -0.775 173.281 174.090 -0.056 0.000 1.209 93 c CA -0.761 55.238 56.329 -0.551 0.000 2.050 93 c CB 0.256 42.032 42.510 -1.224 0.000 2.359 93 c HN 1.003 nan 8.230 nan 0.000 0.527 94 W N 3.112 124.157 121.300 -0.425 0.000 3.137 94 W HA 0.606 5.268 4.660 0.003 0.000 0.324 94 W C -1.745 174.514 176.519 -0.434 0.000 1.253 94 W CA -0.864 56.218 57.345 -0.439 0.000 1.183 94 W CB 0.936 29.924 29.460 -0.788 0.000 1.424 94 W HN 0.898 nan 8.180 nan 0.000 0.566 95 Q N 1.063 120.736 119.800 -0.211 0.000 2.309 95 Q HA 0.722 5.068 4.340 0.009 0.000 0.264 95 Q C -0.081 175.811 176.000 -0.181 0.000 1.008 95 Q CA -0.380 55.263 55.803 -0.266 0.000 0.853 95 Q CB 2.289 30.986 28.738 -0.069 0.000 1.314 95 Q HN 0.726 nan 8.270 nan 0.000 0.448 96 G N 0.735 109.336 108.800 -0.332 0.000 3.528 96 G HA2 0.086 4.051 3.960 0.009 0.000 0.266 96 G HA3 0.086 4.051 3.960 0.009 0.000 0.266 96 G C 0.333 175.093 174.900 -0.232 0.000 1.004 96 G CA 0.084 44.914 45.100 -0.450 0.000 0.853 96 G HN 0.635 nan 8.290 nan 0.000 0.501 97 T N 0.585 115.075 114.554 -0.107 0.000 2.896 97 T HA 0.082 4.438 4.350 0.009 0.000 0.263 97 T C 0.680 175.231 174.700 -0.249 0.000 1.050 97 T CA 0.651 62.642 62.100 -0.181 0.000 1.140 97 T CB -0.063 68.634 68.868 -0.284 0.000 0.877 97 T HN 0.307 nan 8.240 nan 0.000 0.457 98 H N -0.880 118.306 119.070 0.193 0.000 2.573 98 H HA 0.446 5.008 4.556 0.010 0.000 0.351 98 H C -1.340 174.178 175.328 0.315 0.000 1.163 98 H CA -1.125 55.052 56.048 0.216 0.000 1.205 98 H CB 1.388 31.237 29.762 0.144 0.000 1.605 98 H HN 0.123 nan 8.280 nan 0.000 0.525 99 F N 3.308 123.384 119.950 0.210 0.000 2.427 99 F HA 0.369 4.901 4.527 0.008 0.000 0.346 99 F C -2.120 173.693 175.800 0.021 0.000 1.120 99 F CA -1.851 56.174 58.000 0.041 0.000 1.033 99 F CB 0.985 39.962 39.000 -0.037 0.000 1.126 99 F HN 0.336 nan 8.300 nan 0.000 0.462 100 P HA 0.180 nan 4.420 nan 0.000 0.279 100 P C -1.174 175.991 177.300 -0.225 0.000 1.252 100 P CA -0.455 62.085 63.100 -0.933 0.000 0.811 100 P CB 0.500 31.735 31.700 -0.775 0.000 1.035 101 W N 1.107 122.322 121.300 -0.143 0.000 2.181 101 W HA 0.343 5.010 4.660 0.012 0.000 0.335 101 W C 0.487 176.968 176.519 -0.063 0.000 1.310 101 W CA -0.121 57.210 57.345 -0.022 0.000 1.226 101 W CB -0.708 28.794 29.460 0.071 0.000 1.155 101 W HN 0.345 nan 8.180 nan 0.000 0.565 102 T N -0.105 114.540 114.554 0.151 0.000 2.903 102 T HA 0.758 5.114 4.350 0.009 0.000 0.299 102 T C -1.106 173.576 174.700 -0.030 0.000 1.093 102 T CA -0.837 61.318 62.100 0.092 0.000 1.002 102 T CB 1.659 70.589 68.868 0.104 0.000 1.127 102 T HN 0.078 nan 8.240 nan 0.000 0.488 103 F N 0.328 120.344 119.950 0.111 0.000 2.492 103 F HA 0.687 5.218 4.527 0.006 0.000 0.327 103 F C 1.282 177.152 175.800 0.116 0.000 1.079 103 F CA -0.694 57.379 58.000 0.122 0.000 0.967 103 F CB 1.716 40.690 39.000 -0.045 0.000 1.169 103 F HN 1.009 nan 8.300 nan 0.000 0.472 104 G N 0.201 109.196 108.800 0.326 0.000 2.634 104 G HA2 0.365 4.331 3.960 0.009 0.000 0.255 104 G HA3 0.365 4.331 3.960 0.009 0.000 0.255 104 G C 0.925 176.026 174.900 0.335 0.000 1.205 104 G CA -0.224 45.031 45.100 0.258 0.000 0.884 104 G HN 0.934 nan 8.290 nan 0.000 0.549 105 G N -1.222 107.732 108.800 0.255 0.000 2.650 105 G HA2 0.482 4.448 3.960 0.009 0.000 0.214 105 G HA3 0.482 4.448 3.960 0.009 0.000 0.214 105 G C 0.955 176.036 174.900 0.300 0.000 1.136 105 G CA 0.910 46.160 45.100 0.250 0.000 0.789 105 G HN 1.962 nan 8.290 nan 0.000 0.536 106 G N -1.909 107.044 108.800 0.256 0.000 2.650 106 G HA2 0.205 4.170 3.960 0.009 0.000 0.686 106 G HA3 0.205 4.170 3.960 0.009 0.000 0.686 106 G C -0.683 174.225 174.900 0.014 0.000 1.205 106 G CA -0.380 44.704 45.100 -0.025 0.000 0.781 106 G HN 0.612 nan 8.290 nan 0.000 0.648 107 T N 1.654 116.205 114.554 -0.004 0.000 2.879 107 T HA 0.510 4.865 4.350 0.009 0.000 0.290 107 T C 0.052 174.806 174.700 0.090 0.000 0.993 107 T CA -0.654 61.492 62.100 0.078 0.000 0.975 107 T CB 1.682 70.632 68.868 0.138 0.000 0.981 107 T HN 0.715 nan 8.240 nan 0.000 0.439 108 K N 3.452 123.899 120.400 0.078 0.000 2.258 108 K HA 0.404 4.730 4.320 0.009 0.000 0.284 108 K C -0.790 175.891 176.600 0.135 0.000 1.051 108 K CA -0.714 55.636 56.287 0.105 0.000 0.923 108 K CB 0.552 33.101 32.500 0.082 0.000 1.046 108 K HN 0.360 nan 8.250 nan 0.000 0.474 109 L N 5.148 126.489 121.223 0.196 0.000 2.257 109 L HA 0.253 4.598 4.340 0.009 0.000 0.290 109 L C -0.711 176.249 176.870 0.151 0.000 1.044 109 L CA 0.144 55.082 54.840 0.163 0.000 0.810 109 L CB 0.904 43.096 42.059 0.221 0.000 1.193 109 L HN 0.713 nan 8.230 nan 0.000 0.425 110 E N 5.420 125.700 120.200 0.134 0.000 2.212 110 E HA 0.495 4.851 4.350 0.009 0.000 0.268 110 E C -1.169 175.509 176.600 0.130 0.000 0.902 110 E CA -0.910 55.587 56.400 0.161 0.000 0.779 110 E CB 1.589 31.436 29.700 0.244 0.000 1.172 110 E HN 0.417 nan 8.360 nan 0.000 0.409 111 I N 2.676 123.304 120.570 0.097 0.000 2.416 111 I HA 0.158 4.333 4.170 0.009 0.000 0.288 111 I C 0.365 176.495 176.117 0.022 0.000 1.051 111 I CA -0.333 60.986 61.300 0.033 0.000 1.375 111 I CB 0.587 38.572 38.000 -0.025 0.000 1.407 111 I HN 0.705 nan 8.210 nan 0.000 0.516 112 K N 7.968 128.373 120.400 0.009 0.000 2.297 112 K HA 0.386 4.712 4.320 0.009 0.000 0.286 112 K C -0.131 176.350 176.600 -0.199 0.000 1.053 112 K CA -0.425 55.852 56.287 -0.016 0.000 0.940 112 K CB 0.882 33.418 32.500 0.060 0.000 1.019 112 K HN 0.767 nan 8.250 nan 0.000 0.475 113 R N 2.005 122.204 120.500 -0.501 0.000 2.922 113 R HA 0.639 4.985 4.340 0.009 0.000 0.256 113 R C -1.116 175.009 176.300 -0.291 0.000 1.138 113 R CA -1.112 54.744 56.100 -0.406 0.000 0.995 113 R CB 0.773 30.792 30.300 -0.468 0.000 1.226 113 R HN 0.436 nan 8.270 nan 0.000 0.481 114 A N 1.142 123.883 122.820 -0.132 0.000 2.462 114 A HA 0.165 4.491 4.320 0.009 0.000 0.243 114 A C -0.605 177.029 177.584 0.084 0.000 1.076 114 A CA -0.190 51.843 52.037 -0.005 0.000 0.773 114 A CB -0.188 18.816 19.000 0.007 0.000 1.010 114 A HN 0.686 nan 8.150 nan 0.000 0.493 115 D N 0.354 120.866 120.400 0.187 0.000 2.449 115 D HA 0.425 5.070 4.640 0.009 0.000 0.236 115 D C 0.137 176.592 176.300 0.258 0.000 1.149 115 D CA 1.718 55.894 54.000 0.294 0.000 0.878 115 D CB 0.707 41.618 40.800 0.185 0.000 1.198 115 D HN 0.799 nan 8.370 nan 0.000 0.446 116 A N 0.967 124.008 122.820 0.369 0.000 2.437 116 A HA 0.667 4.992 4.320 0.009 0.000 0.293 116 A C -0.454 177.334 177.584 0.340 0.000 1.038 116 A CA -0.640 51.572 52.037 0.292 0.000 0.708 116 A CB 1.281 20.423 19.000 0.236 0.000 1.251 116 A HN 0.564 nan 8.150 nan 0.000 0.409 117 A N 3.412 126.373 122.820 0.236 0.000 2.407 117 A HA 0.697 5.023 4.320 0.009 0.000 0.248 117 A C -2.366 175.294 177.584 0.128 0.000 1.082 117 A CA -1.021 51.118 52.037 0.170 0.000 0.785 117 A CB -0.520 18.549 19.000 0.115 0.000 1.020 117 A HN 0.550 nan 8.150 nan 0.000 0.489 118 P HA 0.288 nan 4.420 nan 0.000 0.274 118 P C -0.481 176.865 177.300 0.076 0.000 1.231 118 P CA -0.097 63.066 63.100 0.105 0.000 0.790 118 P CB 0.553 32.225 31.700 -0.046 0.000 0.951 119 T N 1.612 116.228 114.554 0.103 0.000 2.729 119 T HA 0.291 4.647 4.350 0.009 0.000 0.296 119 T C 0.094 174.841 174.700 0.079 0.000 0.928 119 T CA -0.286 61.859 62.100 0.075 0.000 1.045 119 T CB 0.046 68.961 68.868 0.078 0.000 0.902 119 T HN 0.047 nan 8.240 nan 0.000 0.500 120 V N 3.739 123.677 119.914 0.040 0.000 2.427 120 V HA 0.511 4.637 4.120 0.009 0.000 0.286 120 V C 0.192 176.299 176.094 0.021 0.000 1.034 120 V CA -0.602 61.714 62.300 0.026 0.000 0.893 120 V CB 1.668 33.467 31.823 -0.039 0.000 0.982 120 V HN 0.914 nan 8.190 nan 0.000 0.452 121 S N 4.894 120.630 115.700 0.060 0.000 2.532 121 S HA 0.675 5.151 4.470 0.009 0.000 0.299 121 S C -0.594 173.889 174.600 -0.194 0.000 1.105 121 S CA -0.383 57.775 58.200 -0.070 0.000 1.018 121 S CB 1.785 65.034 63.200 0.082 0.000 1.021 121 S HN 0.676 nan 8.310 nan 0.000 0.483 122 I N 2.791 123.128 120.570 -0.388 0.000 2.493 122 I HA 0.664 4.839 4.170 0.009 0.000 0.298 122 I C -1.856 173.911 176.117 -0.583 0.000 0.998 122 I CA -1.024 60.139 61.300 -0.229 0.000 1.137 122 I CB 0.874 38.910 38.000 0.059 0.000 1.310 122 I HN 0.550 nan 8.210 nan 0.000 0.445 123 F N 6.839 126.787 119.950 -0.004 0.000 2.539 123 F HA 0.517 5.050 4.527 0.009 0.000 0.328 123 F C -2.315 173.373 175.800 -0.187 0.000 1.148 123 F CA -2.101 55.818 58.000 -0.134 0.000 0.940 123 F CB 1.193 40.097 39.000 -0.160 0.000 1.194 123 F HN 0.259 nan 8.300 nan 0.000 0.438 124 P HA 0.164 nan 4.420 nan 0.000 0.271 124 P C -2.533 174.623 177.300 -0.240 0.000 1.244 124 P CA -1.028 61.773 63.100 -0.498 0.000 0.793 124 P CB 0.001 31.171 31.700 -0.884 0.000 0.984 125 P HA 0.010 nan 4.420 nan 0.000 0.267 125 P C -0.117 177.055 177.300 -0.214 0.000 1.200 125 P CA 0.252 63.156 63.100 -0.327 0.000 0.772 125 P CB 0.085 31.436 31.700 -0.583 0.000 0.855 126 S N 0.487 116.092 115.700 -0.158 0.000 2.603 126 S HA 0.114 4.590 4.470 0.009 0.000 0.268 126 S C 1.520 176.063 174.600 -0.094 0.000 1.317 126 S CA 0.182 58.319 58.200 -0.106 0.000 1.012 126 S CB 0.500 63.649 63.200 -0.085 0.000 0.926 126 S HN 0.502 nan 8.310 nan 0.000 0.539 127 S N 1.054 116.716 115.700 -0.062 0.000 2.382 127 S HA -0.200 4.276 4.470 0.009 0.000 0.228 127 S C 1.387 175.960 174.600 -0.044 0.000 1.027 127 S CA 1.216 59.389 58.200 -0.044 0.000 0.991 127 S CB -0.883 62.301 63.200 -0.027 0.000 0.823 127 S HN 0.837 nan 8.310 nan 0.000 0.469 128 E N 1.076 121.248 120.200 -0.046 0.000 2.077 128 E HA -0.210 4.145 4.350 0.009 0.000 0.193 128 E C 2.393 178.962 176.600 -0.051 0.000 0.989 128 E CA 1.293 57.668 56.400 -0.042 0.000 0.800 128 E CB -0.278 29.399 29.700 -0.039 0.000 0.746 128 E HN 0.723 nan 8.360 nan 0.000 0.452 129 Q N 0.875 120.633 119.800 -0.070 0.000 2.046 129 Q HA -0.140 4.206 4.340 0.009 0.000 0.200 129 Q C 2.382 178.334 176.000 -0.081 0.000 0.975 129 Q CA 0.840 56.595 55.803 -0.081 0.000 0.836 129 Q CB 0.013 28.685 28.738 -0.110 0.000 0.896 129 Q HN 0.269 nan 8.270 nan 0.000 0.428 130 L N 0.453 121.620 121.223 -0.094 0.000 2.043 130 L HA -0.223 4.123 4.340 0.009 0.000 0.212 130 L C 2.741 179.591 176.870 -0.033 0.000 1.075 130 L CA 1.873 56.669 54.840 -0.073 0.000 0.752 130 L CB -0.893 41.128 42.059 -0.063 0.000 0.891 130 L HN 0.472 nan 8.230 nan 0.000 0.432 131 T N -3.856 110.681 114.554 -0.028 0.000 2.881 131 T HA -0.139 4.216 4.350 0.009 0.000 0.270 131 T C 1.837 176.527 174.700 -0.016 0.000 1.068 131 T CA 1.173 63.264 62.100 -0.016 0.000 1.131 131 T CB -0.405 68.455 68.868 -0.015 0.000 0.871 131 T HN 0.445 nan 8.240 nan 0.000 0.479 132 S N 0.336 116.021 115.700 -0.025 0.000 2.558 132 S HA 0.441 4.917 4.470 0.009 0.000 0.217 132 S C 1.827 176.415 174.600 -0.020 0.000 0.975 132 S CA 0.393 58.580 58.200 -0.022 0.000 0.912 132 S CB -0.486 62.697 63.200 -0.028 0.000 0.776 132 S HN 1.298 nan 8.310 nan 0.000 0.526 133 G N -0.421 108.367 108.800 -0.020 0.000 2.163 133 G HA2 0.031 3.997 3.960 0.009 0.000 0.213 133 G HA3 0.031 3.997 3.960 0.009 0.000 0.213 133 G C 0.248 175.136 174.900 -0.020 0.000 0.991 133 G CA -0.315 44.778 45.100 -0.012 0.000 0.653 133 G HN 1.111 nan 8.290 nan 0.000 0.518 134 G N -0.976 107.798 108.800 -0.043 0.000 2.600 134 G HA2 0.934 4.899 3.960 0.009 0.000 0.303 134 G HA3 0.934 4.899 3.960 0.009 0.000 0.303 134 G C -0.505 174.327 174.900 -0.114 0.000 1.253 134 G CA -0.151 44.912 45.100 -0.062 0.000 0.974 134 G HN 1.678 nan 8.290 nan 0.000 0.483 135 A N 0.295 123.027 122.820 -0.146 0.000 2.476 135 A HA 0.710 5.035 4.320 0.009 0.000 0.280 135 A C -0.483 176.948 177.584 -0.255 0.000 1.081 135 A CA -0.423 51.446 52.037 -0.280 0.000 0.753 135 A CB 1.271 20.049 19.000 -0.371 0.000 1.248 135 A HN 0.748 nan 8.150 nan 0.000 0.424 136 S N 0.963 116.507 115.700 -0.261 0.000 2.473 136 S HA 0.618 5.094 4.470 0.009 0.000 0.307 136 S C -0.199 174.257 174.600 -0.239 0.000 1.094 136 S CA -0.488 57.576 58.200 -0.227 0.000 1.070 136 S CB 1.521 64.621 63.200 -0.168 0.000 1.019 136 S HN 0.681 nan 8.310 nan 0.000 0.480 137 V N 3.742 123.500 119.914 -0.259 0.000 2.427 137 V HA 0.540 4.665 4.120 0.009 0.000 0.286 137 V C -0.250 175.794 176.094 -0.083 0.000 1.034 137 V CA -0.636 61.579 62.300 -0.141 0.000 0.893 137 V CB 1.460 33.202 31.823 -0.135 0.000 0.982 137 V HN 0.640 nan 8.190 nan 0.000 0.452 138 V N 3.607 123.610 119.914 0.149 0.000 2.555 138 V HA 0.451 4.576 4.120 0.009 0.000 0.302 138 V C -0.373 175.897 176.094 0.294 0.000 1.038 138 V CA -0.474 61.901 62.300 0.125 0.000 0.887 138 V CB 1.890 33.586 31.823 -0.212 0.000 0.991 138 V HN 1.015 nan 8.190 nan 0.000 0.434 139 c N 6.247 124.999 118.600 0.253 0.000 2.340 139 c HA 0.720 5.296 4.570 0.009 0.000 0.323 139 c C -0.878 173.246 174.090 0.056 0.000 1.260 139 c CA -0.618 55.778 56.329 0.112 0.000 1.464 139 c CB -0.144 42.321 42.510 -0.076 0.000 2.156 139 c HN 0.665 nan 8.230 nan 0.000 0.476 140 F N 6.106 126.185 119.950 0.214 0.000 2.415 140 F HA 0.621 5.154 4.527 0.010 0.000 0.348 140 F C -0.050 175.795 175.800 0.075 0.000 1.119 140 F CA -1.012 57.077 58.000 0.148 0.000 1.069 140 F CB 1.328 40.459 39.000 0.219 0.000 1.124 140 F HN 0.262 nan 8.300 nan 0.000 0.472 141 L N 4.321 125.699 121.223 0.257 0.000 2.301 141 L HA 0.355 4.701 4.340 0.009 0.000 0.278 141 L C -0.439 176.630 176.870 0.331 0.000 1.022 141 L CA -0.446 54.499 54.840 0.176 0.000 0.854 141 L CB 0.686 42.718 42.059 -0.044 0.000 1.226 141 L HN 0.472 nan 8.230 nan 0.000 0.429 142 N N 2.629 121.481 118.700 0.254 0.000 2.399 142 N HA 0.413 5.158 4.740 0.009 0.000 0.295 142 N C -0.527 175.086 175.510 0.170 0.000 1.048 142 N CA -0.732 52.419 53.050 0.169 0.000 0.886 142 N CB 0.652 39.191 38.487 0.086 0.000 1.185 142 N HN 0.526 nan 8.380 nan 0.000 0.487 143 N N 0.604 119.325 118.700 0.036 0.000 2.708 143 N HA -0.202 4.543 4.740 0.009 0.000 0.255 143 N C -1.329 174.248 175.510 0.111 0.000 1.046 143 N CA 0.148 53.202 53.050 0.006 0.000 0.715 143 N CB -1.342 37.164 38.487 0.032 0.000 0.895 143 N HN 0.374 nan 8.380 nan 0.000 0.545 144 F N -1.222 118.804 119.950 0.127 0.000 2.572 144 F HA 0.863 5.396 4.527 0.011 0.000 0.342 144 F C -0.260 175.766 175.800 0.377 0.000 1.064 144 F CA -1.313 56.768 58.000 0.136 0.000 1.008 144 F CB 1.078 40.004 39.000 -0.123 0.000 1.303 144 F HN 0.026 nan 8.300 nan 0.000 0.492 145 Y N 1.071 121.727 120.300 0.594 0.000 2.521 145 Y HA 0.420 4.975 4.550 0.009 0.000 0.326 145 Y C -2.973 173.332 175.900 0.675 0.000 1.176 145 Y CA -2.032 56.414 58.100 0.576 0.000 1.079 145 Y CB 2.166 40.821 38.460 0.325 0.000 1.341 145 Y HN 0.502 nan 8.280 nan 0.000 0.456 146 P HA 0.098 nan 4.420 nan 0.000 0.286 146 P C -0.128 177.204 177.300 0.053 0.000 1.293 146 P CA -0.024 62.673 63.100 -0.673 0.000 0.770 146 P CB 1.187 32.556 31.700 -0.550 0.000 1.206 147 K N -0.346 119.876 120.400 -0.297 0.000 2.097 147 K HA -0.118 4.208 4.320 0.009 0.000 0.205 147 K C -0.044 176.653 176.600 0.161 0.000 1.050 147 K CA 1.118 57.219 56.287 -0.309 0.000 0.938 147 K CB -0.630 31.305 32.500 -0.942 0.000 0.718 147 K HN 0.494 nan 8.250 nan 0.000 0.442 148 D N 1.340 121.758 120.400 0.030 0.000 2.349 148 D HA 0.103 4.749 4.640 0.009 0.000 0.266 148 D C -0.274 176.169 176.300 0.238 0.000 1.293 148 D CA 0.276 54.314 54.000 0.063 0.000 0.926 148 D CB 0.397 41.173 40.800 -0.041 0.000 1.090 148 D HN 0.168 nan 8.370 nan 0.000 0.502 149 I N 1.328 122.070 120.570 0.287 0.000 2.865 149 I HA 0.374 4.549 4.170 0.009 0.000 0.302 149 I C -1.311 174.892 176.117 0.144 0.000 1.140 149 I CA -1.127 60.256 61.300 0.138 0.000 1.021 149 I CB 1.914 39.710 38.000 -0.340 0.000 1.233 149 I HN 0.191 nan 8.210 nan 0.000 0.427 150 N N 4.248 122.968 118.700 0.033 0.000 2.321 150 N HA 0.642 5.388 4.740 0.009 0.000 0.299 150 N C -1.665 173.811 175.510 -0.057 0.000 1.048 150 N CA -0.560 52.509 53.050 0.033 0.000 0.836 150 N CB 2.556 41.062 38.487 0.032 0.000 1.269 150 N HN 0.126 nan 8.380 nan 0.000 0.486 151 V N 1.772 121.655 119.914 -0.053 0.000 2.487 151 V HA 0.387 4.512 4.120 0.009 0.000 0.298 151 V C -0.439 175.587 176.094 -0.114 0.000 1.028 151 V CA -0.752 61.459 62.300 -0.147 0.000 0.860 151 V CB 1.469 33.173 31.823 -0.198 0.000 0.991 151 V HN 0.567 nan 8.190 nan 0.000 0.427 152 K N 3.786 124.084 120.400 -0.170 0.000 2.235 152 K HA 0.431 4.756 4.320 0.009 0.000 0.266 152 K C -1.383 175.106 176.600 -0.185 0.000 0.980 152 K CA -0.430 55.800 56.287 -0.096 0.000 0.849 152 K CB 2.001 34.466 32.500 -0.057 0.000 1.098 152 K HN 0.575 nan 8.250 nan 0.000 0.445 153 W N 2.677 123.968 121.300 -0.016 0.000 2.390 153 W HA 0.292 4.957 4.660 0.009 0.000 0.312 153 W C 0.136 176.627 176.519 -0.047 0.000 1.123 153 W CA -0.478 56.856 57.345 -0.018 0.000 1.202 153 W CB 1.120 30.582 29.460 0.003 0.000 1.251 153 W HN 0.172 nan 8.180 nan 0.000 0.511 154 K N 4.616 125.119 120.400 0.172 0.000 2.413 154 K HA 0.520 4.846 4.320 0.009 0.000 0.257 154 K C -0.940 175.624 176.600 -0.059 0.000 0.946 154 K CA -0.758 55.546 56.287 0.028 0.000 0.823 154 K CB 1.852 34.332 32.500 -0.032 0.000 1.109 154 K HN 0.358 nan 8.250 nan 0.000 0.427 155 I N 2.934 123.399 120.570 -0.175 0.000 2.355 155 I HA 0.090 4.265 4.170 0.009 0.000 0.288 155 I C -0.443 175.436 176.117 -0.396 0.000 0.999 155 I CA -0.458 60.582 61.300 -0.434 0.000 1.163 155 I CB 1.434 39.121 38.000 -0.522 0.000 1.316 155 I HN 0.657 nan 8.210 nan 0.000 0.454 156 D N 5.625 125.800 120.400 -0.375 0.000 2.701 156 D HA -0.206 4.439 4.640 0.009 0.000 0.235 156 D C 1.181 177.401 176.300 -0.133 0.000 1.155 156 D CA 1.718 55.602 54.000 -0.194 0.000 0.649 156 D CB -0.753 40.006 40.800 -0.069 0.000 1.050 156 D HN 1.119 nan 8.370 nan 0.000 0.425 157 G N -1.077 107.643 108.800 -0.133 0.000 2.320 157 G HA2 -0.338 3.628 3.960 0.009 0.000 0.242 157 G HA3 -0.338 3.628 3.960 0.009 0.000 0.242 157 G C 0.446 175.301 174.900 -0.074 0.000 1.033 157 G CA 0.687 45.735 45.100 -0.087 0.000 0.620 157 G HN 0.972 nan 8.290 nan 0.000 0.517 158 S N 1.001 116.646 115.700 -0.093 0.000 2.505 158 S HA 0.458 4.934 4.470 0.009 0.000 0.276 158 S C 0.390 174.957 174.600 -0.055 0.000 1.274 158 S CA 0.446 58.603 58.200 -0.071 0.000 1.053 158 S CB 0.974 64.126 63.200 -0.081 0.000 0.919 158 S HN 0.579 nan 8.310 nan 0.000 0.490 159 E N 3.390 123.577 120.200 -0.023 0.000 2.373 159 E HA 0.214 4.569 4.350 0.009 0.000 0.267 159 E C -0.213 176.398 176.600 0.018 0.000 1.032 159 E CA -0.215 56.191 56.400 0.010 0.000 0.889 159 E CB 0.514 30.223 29.700 0.014 0.000 0.984 159 E HN 0.615 nan 8.360 nan 0.000 0.425 160 R N 3.404 123.941 120.500 0.061 0.000 2.512 160 R HA 0.076 4.421 4.340 0.009 0.000 0.291 160 R C -0.257 176.098 176.300 0.090 0.000 1.097 160 R CA -0.204 55.925 56.100 0.048 0.000 0.940 160 R CB 1.024 31.329 30.300 0.008 0.000 1.198 160 R HN 0.690 nan 8.270 nan 0.000 0.429 161 Q N 1.958 121.798 119.800 0.067 0.000 2.217 161 Q HA 0.157 4.503 4.340 0.009 0.000 0.217 161 Q C -0.410 175.619 176.000 0.047 0.000 0.844 161 Q CA -0.111 55.742 55.803 0.083 0.000 0.957 161 Q CB 0.562 29.349 28.738 0.080 0.000 1.127 161 Q HN 0.401 nan 8.270 nan 0.000 0.503 162 N N -0.134 118.578 118.700 0.020 0.000 2.458 162 N HA 0.184 4.929 4.740 0.009 0.000 0.270 162 N C 0.180 175.677 175.510 -0.021 0.000 1.102 162 N CA 1.489 54.542 53.050 0.005 0.000 0.967 162 N CB 0.942 39.431 38.487 0.003 0.000 1.078 162 N HN 0.318 nan 8.380 nan 0.000 0.471 163 G N 1.630 110.419 108.800 -0.019 0.000 2.160 163 G HA2 -0.195 3.771 3.960 0.009 0.000 0.244 163 G HA3 -0.195 3.771 3.960 0.009 0.000 0.244 163 G C -0.517 174.340 174.900 -0.071 0.000 1.022 163 G CA 0.318 45.392 45.100 -0.043 0.000 0.741 163 G HN 0.536 nan 8.290 nan 0.000 0.508 164 V N 1.289 121.183 119.914 -0.033 0.000 2.398 164 V HA 0.651 4.776 4.120 0.009 0.000 0.286 164 V C 0.586 176.703 176.094 0.039 0.000 1.026 164 V CA -0.673 61.616 62.300 -0.018 0.000 0.868 164 V CB 1.775 33.637 31.823 0.065 0.000 0.982 164 V HN 0.294 nan 8.190 nan 0.000 0.443 165 L N 5.284 126.531 121.223 0.040 0.000 2.325 165 L HA 0.549 4.895 4.340 0.009 0.000 0.281 165 L C -0.243 176.685 176.870 0.098 0.000 1.004 165 L CA -0.293 54.588 54.840 0.069 0.000 0.823 165 L CB 1.558 43.644 42.059 0.045 0.000 1.236 165 L HN 0.671 nan 8.230 nan 0.000 0.415 166 N N 1.450 120.227 118.700 0.128 0.000 2.417 166 N HA 0.570 5.315 4.740 0.009 0.000 0.300 166 N C -0.958 174.644 175.510 0.153 0.000 1.102 166 N CA -0.444 52.664 53.050 0.096 0.000 0.886 166 N CB 2.172 40.730 38.487 0.119 0.000 1.203 166 N HN 0.369 nan 8.380 nan 0.000 0.496 167 S N 1.122 116.853 115.700 0.052 0.000 2.626 167 S HA 0.301 4.777 4.470 0.009 0.000 0.275 167 S C -1.785 172.898 174.600 0.139 0.000 1.175 167 S CA -0.670 57.649 58.200 0.198 0.000 0.982 167 S CB 0.588 63.877 63.200 0.149 0.000 1.093 167 S HN 0.482 nan 8.310 nan 0.000 0.472 168 W N 3.568 124.945 121.300 0.128 0.000 2.449 168 W HA 0.350 5.015 4.660 0.008 0.000 0.331 168 W C 0.942 177.533 176.519 0.120 0.000 1.119 168 W CA -0.647 56.786 57.345 0.147 0.000 1.240 168 W CB 1.826 31.364 29.460 0.130 0.000 1.251 168 W HN 0.772 nan 8.180 nan 0.000 0.576 169 T N -0.861 113.880 114.554 0.311 0.000 2.816 169 T HA 0.141 4.497 4.350 0.009 0.000 0.282 169 T C 0.134 175.010 174.700 0.294 0.000 0.993 169 T CA -0.651 61.578 62.100 0.215 0.000 0.994 169 T CB 1.267 70.196 68.868 0.102 0.000 1.025 169 T HN 0.189 nan 8.240 nan 0.000 0.529 170 D N 0.287 120.803 120.400 0.194 0.000 2.398 170 D HA 0.142 4.788 4.640 0.009 0.000 0.247 170 D C 0.303 176.650 176.300 0.078 0.000 1.227 170 D CA -0.310 53.811 54.000 0.201 0.000 0.980 170 D CB 0.388 41.257 40.800 0.115 0.000 1.106 170 D HN 0.686 nan 8.370 nan 0.000 0.493 171 Q N 0.599 120.366 119.800 -0.056 0.000 2.311 171 Q HA 0.008 4.353 4.340 0.009 0.000 0.272 171 Q C -0.707 175.147 176.000 -0.242 0.000 1.012 171 Q CA -0.172 55.341 55.803 -0.484 0.000 0.891 171 Q CB 0.645 29.114 28.738 -0.448 0.000 1.201 171 Q HN 0.215 nan 8.270 nan 0.000 0.391 172 D N 1.424 121.663 120.400 -0.267 0.000 2.277 172 D HA 0.026 4.672 4.640 0.009 0.000 0.249 172 D C 0.525 176.749 176.300 -0.126 0.000 1.134 172 D CA -0.035 53.875 54.000 -0.150 0.000 0.863 172 D CB 1.204 41.923 40.800 -0.134 0.000 1.143 172 D HN 0.588 nan 8.370 nan 0.000 0.458 173 S N 3.088 118.741 115.700 -0.077 0.000 2.555 173 S HA -0.063 4.412 4.470 0.009 0.000 0.230 173 S C 1.447 176.016 174.600 -0.052 0.000 0.978 173 S CA 0.419 58.587 58.200 -0.055 0.000 0.934 173 S CB 0.069 63.254 63.200 -0.025 0.000 0.766 173 S HN 0.431 nan 8.310 nan 0.000 0.533 174 K N 1.534 121.900 120.400 -0.056 0.000 2.076 174 K HA -0.028 4.297 4.320 0.009 0.000 0.204 174 K C 0.945 177.513 176.600 -0.053 0.000 1.051 174 K CA 1.482 57.742 56.287 -0.046 0.000 0.949 174 K CB 0.003 32.478 32.500 -0.042 0.000 0.726 174 K HN 0.634 nan 8.250 nan 0.000 0.443 175 D N -2.442 117.915 120.400 -0.071 0.000 2.538 175 D HA 0.087 4.733 4.640 0.009 0.000 0.241 175 D C -0.355 175.882 176.300 -0.104 0.000 1.297 175 D CA -0.182 53.774 54.000 -0.073 0.000 0.804 175 D CB 0.480 41.247 40.800 -0.055 0.000 1.122 175 D HN -0.143 nan 8.370 nan 0.000 0.519 176 S N -0.464 115.158 115.700 -0.130 0.000 3.561 176 S HA -0.168 4.308 4.470 0.009 0.000 0.318 176 S C 0.527 175.007 174.600 -0.199 0.000 1.181 176 S CA 1.158 59.254 58.200 -0.173 0.000 0.916 176 S CB -2.356 60.740 63.200 -0.173 0.000 0.966 176 S HN 0.880 nan 8.310 nan 0.000 0.550 177 T N -1.602 112.830 114.554 -0.203 0.000 2.937 177 T HA 0.792 5.148 4.350 0.009 0.000 0.283 177 T C -0.357 174.091 174.700 -0.419 0.000 1.012 177 T CA -0.678 61.323 62.100 -0.164 0.000 0.997 177 T CB 1.182 70.003 68.868 -0.079 0.000 1.136 177 T HN 0.153 nan 8.240 nan 0.000 0.551 178 Y N -0.814 119.309 120.300 -0.294 0.000 2.587 178 Y HA 0.698 5.254 4.550 0.010 0.000 0.337 178 Y C 0.491 175.919 175.900 -0.787 0.000 1.065 178 Y CA -0.849 56.978 58.100 -0.456 0.000 1.126 178 Y CB 2.603 40.799 38.460 -0.440 0.000 1.279 178 Y HN 0.778 nan 8.280 nan 0.000 0.489 179 S N 1.615 117.156 115.700 -0.266 0.000 2.595 179 S HA 0.811 5.286 4.470 0.009 0.000 0.281 179 S C -1.317 173.321 174.600 0.064 0.000 1.117 179 S CA -0.833 57.300 58.200 -0.113 0.000 0.873 179 S CB 1.852 65.017 63.200 -0.058 0.000 1.108 179 S HN 0.573 nan 8.310 nan 0.000 0.477 180 M N 0.078 119.773 119.600 0.159 0.000 2.465 180 M HA 0.759 5.245 4.480 0.009 0.000 0.284 180 M C -1.004 175.305 176.300 0.015 0.000 1.212 180 M CA -0.487 54.744 55.300 -0.115 0.000 0.910 180 M CB 1.806 33.963 32.600 -0.739 0.000 1.725 180 M HN 0.354 nan 8.290 nan 0.000 0.477 181 S N 1.116 116.834 115.700 0.030 0.000 2.473 181 S HA 0.843 5.318 4.470 0.009 0.000 0.307 181 S C -1.260 173.394 174.600 0.090 0.000 1.094 181 S CA -0.419 57.926 58.200 0.242 0.000 1.070 181 S CB 1.204 64.639 63.200 0.391 0.000 1.019 181 S HN 0.948 nan 8.310 nan 0.000 0.480 182 S N 3.048 118.832 115.700 0.139 0.000 2.519 182 S HA 0.673 5.149 4.470 0.009 0.000 0.309 182 S C -1.068 173.708 174.600 0.295 0.000 1.100 182 S CA -0.400 57.930 58.200 0.217 0.000 1.059 182 S CB 1.138 64.511 63.200 0.289 0.000 1.008 182 S HN 0.743 nan 8.310 nan 0.000 0.478 183 T N 5.214 119.857 114.554 0.149 0.000 2.815 183 T HA 0.413 4.768 4.350 0.009 0.000 0.289 183 T C -1.023 173.555 174.700 -0.203 0.000 1.000 183 T CA -0.379 61.711 62.100 -0.017 0.000 0.958 183 T CB 0.948 69.797 68.868 -0.031 0.000 0.944 183 T HN 0.527 nan 8.240 nan 0.000 0.442 184 L N 4.348 125.247 121.223 -0.540 0.000 2.265 184 L HA 0.573 4.918 4.340 0.009 0.000 0.289 184 L C -0.228 176.408 176.870 -0.389 0.000 1.033 184 L CA 0.211 54.652 54.840 -0.666 0.000 0.814 184 L CB 0.843 42.084 42.059 -1.363 0.000 1.203 184 L HN 0.526 nan 8.230 nan 0.000 0.423 185 T N 6.669 121.082 114.554 -0.234 0.000 2.771 185 T HA 0.675 5.031 4.350 0.009 0.000 0.281 185 T C -0.208 174.431 174.700 -0.103 0.000 0.982 185 T CA -0.287 61.720 62.100 -0.155 0.000 0.978 185 T CB 0.752 69.555 68.868 -0.108 0.000 0.930 185 T HN 0.474 nan 8.240 nan 0.000 0.447 186 L N 1.671 122.850 121.223 -0.073 0.000 2.257 186 L HA 0.671 5.016 4.340 0.009 0.000 0.257 186 L C 0.820 177.692 176.870 0.003 0.000 1.033 186 L CA -1.471 53.366 54.840 -0.005 0.000 0.835 186 L CB 1.558 43.661 42.059 0.074 0.000 1.398 186 L HN 0.585 nan 8.230 nan 0.000 0.429 187 T N -3.135 111.442 114.554 0.038 0.000 2.898 187 T HA 0.115 4.471 4.350 0.009 0.000 0.301 187 T C 0.775 175.522 174.700 0.079 0.000 1.049 187 T CA -0.496 61.628 62.100 0.040 0.000 1.095 187 T CB 1.358 70.253 68.868 0.045 0.000 0.976 187 T HN 0.748 nan 8.240 nan 0.000 0.539 188 K N 1.058 121.493 120.400 0.059 0.000 2.103 188 K HA -0.211 4.114 4.320 0.009 0.000 0.207 188 K C 1.945 178.643 176.600 0.163 0.000 1.048 188 K CA 2.023 58.374 56.287 0.106 0.000 0.930 188 K CB -0.316 32.220 32.500 0.060 0.000 0.716 188 K HN 0.851 nan 8.250 nan 0.000 0.444 189 D N 0.096 120.560 120.400 0.106 0.000 2.117 189 D HA -0.238 4.408 4.640 0.009 0.000 0.198 189 D C 1.797 178.161 176.300 0.107 0.000 0.982 189 D CA 1.405 55.458 54.000 0.088 0.000 0.828 189 D CB -0.142 40.690 40.800 0.053 0.000 0.967 189 D HN 0.393 nan 8.370 nan 0.000 0.464 190 E N 0.087 120.370 120.200 0.139 0.000 2.051 190 E HA -0.264 4.091 4.350 0.009 0.000 0.192 190 E C 2.259 179.043 176.600 0.306 0.000 0.991 190 E CA 1.008 57.525 56.400 0.195 0.000 0.799 190 E CB -0.937 28.873 29.700 0.184 0.000 0.748 190 E HN 0.438 nan 8.360 nan 0.000 0.449 191 Y N 1.285 121.693 120.300 0.179 0.000 2.165 191 Y HA -0.120 4.436 4.550 0.010 0.000 0.286 191 Y C 1.643 177.685 175.900 0.237 0.000 1.155 191 Y CA 2.150 60.388 58.100 0.231 0.000 1.164 191 Y CB -0.029 38.471 38.460 0.066 0.000 0.978 191 Y HN 0.129 nan 8.280 nan 0.000 0.513 192 E N -0.342 119.912 120.200 0.090 0.000 2.511 192 E HA -0.049 4.307 4.350 0.009 0.000 0.196 192 E C 1.549 178.112 176.600 -0.062 0.000 1.066 192 E CA 0.091 56.475 56.400 -0.026 0.000 0.871 192 E CB 0.075 29.812 29.700 0.063 0.000 0.863 192 E HN 0.515 nan 8.360 nan 0.000 0.520 193 R N -0.272 120.182 120.500 -0.077 0.000 2.362 193 R HA 0.146 4.491 4.340 0.009 0.000 0.227 193 R C 0.366 176.394 176.300 -0.452 0.000 0.905 193 R CA 0.137 56.096 56.100 -0.234 0.000 1.067 193 R CB 0.533 30.674 30.300 -0.265 0.000 1.078 193 R HN 0.100 nan 8.270 nan 0.000 0.516 194 H N -1.456 117.574 119.070 -0.066 0.000 2.855 194 H HA 0.194 4.755 4.556 0.009 0.000 0.363 194 H C -0.012 175.244 175.328 -0.120 0.000 1.185 194 H CA -0.669 55.300 56.048 -0.131 0.000 1.174 194 H CB 2.168 31.786 29.762 -0.240 0.000 1.857 194 H HN -0.145 nan 8.280 nan 0.000 0.565 195 N N 0.038 118.714 118.700 -0.039 0.000 2.684 195 N HA -0.082 4.664 4.740 0.009 0.000 0.220 195 N C -0.156 175.312 175.510 -0.070 0.000 1.037 195 N CA 0.390 53.426 53.050 -0.023 0.000 0.975 195 N CB 0.440 38.911 38.487 -0.028 0.000 1.426 195 N HN 0.477 nan 8.380 nan 0.000 0.450 196 S N -0.467 115.092 115.700 -0.235 0.000 2.499 196 S HA 0.420 4.896 4.470 0.009 0.000 0.279 196 S C -1.177 173.085 174.600 -0.563 0.000 1.219 196 S CA -0.559 57.478 58.200 -0.270 0.000 1.062 196 S CB 0.548 63.640 63.200 -0.180 0.000 0.978 196 S HN 0.227 nan 8.310 nan 0.000 0.489 197 Y N 1.026 121.056 120.300 -0.450 0.000 2.326 197 Y HA 0.486 5.042 4.550 0.009 0.000 0.329 197 Y C 0.174 175.928 175.900 -0.244 0.000 0.973 197 Y CA -0.603 57.262 58.100 -0.392 0.000 1.162 197 Y CB 2.475 40.512 38.460 -0.705 0.000 1.147 197 Y HN 0.724 nan 8.280 nan 0.000 0.456 198 T N 2.867 117.453 114.554 0.054 0.000 2.881 198 T HA 0.458 4.813 4.350 0.009 0.000 0.290 198 T C -0.980 173.647 174.700 -0.122 0.000 1.000 198 T CA -0.695 61.389 62.100 -0.026 0.000 0.978 198 T CB 0.647 69.472 68.868 -0.071 0.000 0.997 198 T HN 0.745 nan 8.240 nan 0.000 0.443 199 c N 2.532 120.927 118.600 -0.341 0.000 2.417 199 c HA 0.838 5.414 4.570 0.009 0.000 0.324 199 c C -0.494 173.355 174.090 -0.401 0.000 1.240 199 c CA -0.742 55.171 56.329 -0.692 0.000 1.632 199 c CB 0.437 42.174 42.510 -1.288 0.000 2.241 199 c HN 0.923 nan 8.230 nan 0.000 0.499 200 E N 2.072 122.059 120.200 -0.354 0.000 2.199 200 E HA 0.617 4.973 4.350 0.009 0.000 0.265 200 E C -0.728 175.745 176.600 -0.213 0.000 0.882 200 E CA -0.417 55.851 56.400 -0.220 0.000 0.759 200 E CB 2.191 31.803 29.700 -0.148 0.000 1.148 200 E HN 0.976 nan 8.360 nan 0.000 0.412 201 A N 2.395 125.108 122.820 -0.179 0.000 2.271 201 A HA 0.589 4.914 4.320 0.009 0.000 0.317 201 A C -0.147 177.369 177.584 -0.114 0.000 1.245 201 A CA -0.578 51.352 52.037 -0.179 0.000 0.857 201 A CB 0.707 19.572 19.000 -0.224 0.000 1.175 201 A HN 0.565 nan 8.150 nan 0.000 0.512 202 T N -0.213 114.292 114.554 -0.082 0.000 2.887 202 T HA 0.656 5.012 4.350 0.009 0.000 0.288 202 T C -0.912 173.819 174.700 0.052 0.000 1.021 202 T CA -0.552 61.542 62.100 -0.011 0.000 1.000 202 T CB 1.475 70.337 68.868 -0.009 0.000 1.034 202 T HN 0.678 nan 8.240 nan 0.000 0.467 203 H N 0.933 119.968 119.070 -0.057 0.000 2.689 203 H HA 0.512 5.073 4.556 0.009 0.000 0.346 203 H C -0.026 175.295 175.328 -0.013 0.000 1.037 203 H CA -1.054 54.965 56.048 -0.048 0.000 1.234 203 H CB 1.884 31.625 29.762 -0.036 0.000 1.572 203 H HN 0.992 nan 8.280 nan 0.000 0.524 209 P HA 0.291 nan 4.420 nan 0.000 0.265 209 P C -0.676 176.601 177.300 -0.037 0.000 1.187 209 P CA -0.354 62.726 63.100 -0.033 0.000 0.766 209 P CB 0.248 31.919 31.700 -0.049 0.000 0.820 210 I N 2.445 122.986 120.570 -0.048 0.000 2.337 210 I HA 0.102 4.277 4.170 0.009 0.000 0.291 210 I C 0.057 176.129 176.117 -0.076 0.000 1.046 210 I CA 0.101 61.371 61.300 -0.050 0.000 1.324 210 I CB 0.603 38.575 38.000 -0.047 0.000 1.409 210 I HN 0.014 nan 8.210 nan 0.000 0.494 211 V N 6.475 126.350 119.914 -0.064 0.000 2.581 211 V HA 0.601 4.726 4.120 0.009 0.000 0.303 211 V C -0.032 176.021 176.094 -0.069 0.000 1.041 211 V CA -0.811 61.441 62.300 -0.080 0.000 0.907 211 V CB 1.952 33.736 31.823 -0.065 0.000 0.994 211 V HN 0.527 nan 8.190 nan 0.000 0.442 212 K N 1.808 122.157 120.400 -0.086 0.000 2.468 212 K HA 0.781 5.107 4.320 0.009 0.000 0.252 212 K C -0.997 175.589 176.600 -0.023 0.000 0.932 212 K CA -0.137 56.119 56.287 -0.051 0.000 0.794 212 K CB 2.114 34.575 32.500 -0.066 0.000 1.241 212 K HN 0.775 nan 8.250 nan 0.000 0.428 213 S N 2.792 118.511 115.700 0.033 0.000 2.556 213 S HA 0.833 5.309 4.470 0.009 0.000 0.271 213 S C -1.789 172.914 174.600 0.170 0.000 1.135 213 S CA -0.755 57.476 58.200 0.051 0.000 0.858 213 S CB 0.359 63.552 63.200 -0.011 0.000 1.114 213 S HN 0.442 nan 8.310 nan 0.000 0.468 214 F N 1.359 121.371 119.950 0.104 0.000 2.629 214 F HA 0.733 5.265 4.527 0.009 0.000 0.316 214 F C -0.953 174.937 175.800 0.151 0.000 1.081 214 F CA -0.998 57.062 58.000 0.101 0.000 0.954 214 F CB 1.188 40.240 39.000 0.087 0.000 1.337 214 F HN 0.401 nan 8.300 nan 0.000 0.474 215 N N 2.088 120.964 118.700 0.294 0.000 2.407 215 N HA 0.315 5.060 4.740 0.009 0.000 0.277 215 N C 0.449 176.144 175.510 0.309 0.000 0.995 215 N CA -0.672 52.488 53.050 0.184 0.000 0.903 215 N CB 2.484 41.031 38.487 0.100 0.000 1.218 215 N HN 0.693 nan 8.380 nan 0.000 0.487 216 R N 1.353 122.025 120.500 0.287 0.000 2.113 216 R HA -0.178 4.167 4.340 0.009 0.000 0.244 216 R C 1.006 177.394 176.300 0.148 0.000 1.142 216 R CA 1.703 57.947 56.100 0.240 0.000 0.953 216 R CB -0.130 30.216 30.300 0.076 0.000 0.860 216 R HN 0.608 nan 8.270 nan 0.000 0.438 217 N N 0.535 119.294 118.700 0.098 0.000 2.485 217 N HA -0.100 4.646 4.740 0.009 0.000 0.199 217 N C 0.319 175.870 175.510 0.068 0.000 1.236 217 N CA 0.781 53.869 53.050 0.064 0.000 0.852 217 N CB 0.151 38.660 38.487 0.037 0.000 1.018 217 N HN 0.405 nan 8.380 nan 0.000 0.457 218 E N -0.927 119.331 120.200 0.097 0.000 2.508 218 E HA 0.165 4.521 4.350 0.009 0.000 0.217 218 E C 0.092 176.738 176.600 0.077 0.000 0.896 218 E CA -0.329 56.120 56.400 0.082 0.000 1.118 218 E CB 0.408 30.164 29.700 0.093 0.000 1.133 218 E HN 0.219 nan 8.360 nan 0.000 0.526 219 C N 0.000 119.358 119.300 0.096 0.000 2.653 219 C HA 0.000 4.466 4.460 0.009 0.000 0.325 219 C CA 0.000 59.055 59.018 0.061 0.000 1.963 219 C CB 0.000 27.782 27.740 0.070 0.000 2.134 219 C HN 0.000 nan 8.230 nan 0.000 0.568