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 1p1u_1_A DATA FIRST_RESID 4 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLSKQTEI AYGTTDSGST KEFFRRSKIA DATA SEQUENCE VFDKMWTYMR SAEPSVFVRT TAEGVARVRK SKGKYAYLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGIA TPKGSSLGNA VNLAVLKLNE QGLLDKLKNK DATA SEQUENCE WWYDKGEc 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.618 176.600 0.030 0.000 0.988 4 K CA 0.000 56.298 56.287 0.018 0.000 0.838 4 K CB 0.000 nan 32.500 nan 0.000 1.064 5 T N 2.823 117.395 114.554 0.030 0.000 2.834 5 T HA 0.466 4.795 4.350 -0.034 0.000 0.298 5 T C 0.219 174.932 174.700 0.022 0.000 0.966 5 T CA 0.009 62.139 62.100 0.051 0.000 1.141 5 T CB 0.891 69.780 68.868 0.034 0.000 0.905 5 T HN 0.379 nan 8.240 nan 0.000 0.535 6 V N 5.075 125.007 119.914 0.031 0.000 2.508 6 V HA 0.087 4.186 4.120 -0.034 0.000 0.281 6 V C 0.538 176.635 176.094 0.005 0.000 1.041 6 V CA -0.490 61.759 62.300 -0.086 0.000 1.016 6 V CB 0.971 32.565 31.823 -0.381 0.000 0.984 6 V HN 0.654 nan 8.190 nan 0.000 0.478 7 V N 6.773 126.667 119.914 -0.034 0.000 2.389 7 V HA 0.180 4.279 4.120 -0.034 0.000 0.264 7 V C 0.173 176.258 176.094 -0.015 0.000 1.049 7 V CA -0.199 62.097 62.300 -0.007 0.000 0.932 7 V CB 1.257 33.066 31.823 -0.023 0.000 1.011 7 V HN 0.617 nan 8.190 nan 0.000 0.475 8 V N 4.616 124.552 119.914 0.036 0.000 2.370 8 V HA 0.321 4.421 4.120 -0.034 0.000 0.279 8 V C 0.508 176.591 176.094 -0.020 0.000 1.029 8 V CA -0.170 62.140 62.300 0.018 0.000 0.870 8 V CB 1.729 33.610 31.823 0.097 0.000 0.984 8 V HN 0.887 nan 8.190 nan 0.000 0.451 9 T N 3.975 118.498 114.554 -0.051 0.000 2.837 9 T HA 0.593 4.922 4.350 -0.034 0.000 0.285 9 T C -0.204 174.440 174.700 -0.092 0.000 0.984 9 T CA 0.066 62.122 62.100 -0.072 0.000 1.049 9 T CB 1.225 70.049 68.868 -0.072 0.000 0.947 9 T HN 0.922 nan 8.240 nan 0.000 0.472 10 T N 3.573 118.051 114.554 -0.127 0.000 2.681 10 T HA 0.696 5.025 4.350 -0.034 0.000 0.296 10 T C -1.663 172.923 174.700 -0.190 0.000 1.157 10 T CA -0.696 61.313 62.100 -0.150 0.000 1.025 10 T CB 1.195 69.971 68.868 -0.154 0.000 1.441 10 T HN 0.673 nan 8.240 nan 0.000 0.504 11 I N 1.446 121.894 120.570 -0.204 0.000 2.647 11 I HA 0.530 4.680 4.170 -0.034 0.000 0.295 11 I C -1.132 174.893 176.117 -0.152 0.000 1.078 11 I CA -1.327 59.840 61.300 -0.221 0.000 1.048 11 I CB 1.731 39.503 38.000 -0.379 0.000 1.239 11 I HN 0.582 nan 8.210 nan 0.000 0.421 12 L N 6.174 127.327 121.223 -0.115 0.000 2.433 12 L HA 0.293 4.612 4.340 -0.034 0.000 0.284 12 L C -0.641 176.224 176.870 -0.008 0.000 1.120 12 L CA 0.326 55.133 54.840 -0.056 0.000 0.879 12 L CB -0.125 41.918 42.059 -0.026 0.000 1.232 12 L HN 0.485 nan 8.230 nan 0.000 0.454 13 E N 2.131 122.344 120.200 0.021 0.000 2.361 13 E HA 0.245 4.574 4.350 -0.034 0.000 0.270 13 E C -1.009 175.626 176.600 0.059 0.000 0.911 13 E CA -0.310 56.145 56.400 0.092 0.000 0.818 13 E CB 1.333 31.136 29.700 0.171 0.000 1.332 13 E HN 0.365 nan 8.360 nan 0.000 0.402 14 S N 5.593 121.276 115.700 -0.029 0.000 2.562 14 S HA 0.202 4.651 4.470 -0.034 0.000 0.281 14 S C -1.808 172.440 174.600 -0.587 0.000 1.333 14 S CA -0.693 57.355 58.200 -0.253 0.000 1.052 14 S CB 0.819 63.954 63.200 -0.109 0.000 0.884 14 S HN 0.516 nan 8.310 nan 0.000 0.506 15 P HA 0.179 nan 4.420 nan 0.000 0.259 15 P C -0.031 176.739 177.300 -0.883 0.000 1.530 15 P CA -0.003 62.466 63.100 -1.051 0.000 1.022 15 P CB 0.004 30.858 31.700 -1.410 0.000 1.514 16 Y N 0.204 120.263 120.300 -0.402 0.000 2.153 16 Y HA 0.002 4.531 4.550 -0.035 0.000 0.289 16 Y C 1.442 177.175 175.900 -0.277 0.000 1.127 16 Y CA 1.136 59.099 58.100 -0.227 0.000 1.131 16 Y CB -0.162 38.253 38.460 -0.076 0.000 0.995 16 Y HN -0.242 nan 8.280 nan 0.000 0.505 17 V N 1.765 121.632 119.914 -0.080 0.000 2.777 17 V HA 0.405 4.505 4.120 -0.034 0.000 0.306 17 V C -0.613 175.440 176.094 -0.068 0.000 1.112 17 V CA -0.950 61.284 62.300 -0.110 0.000 0.917 17 V CB 1.939 33.693 31.823 -0.114 0.000 1.018 17 V HN 0.186 nan 8.190 nan 0.000 0.426 18 M N 3.241 122.833 119.600 -0.013 0.000 2.534 18 M HA 0.678 5.137 4.480 -0.034 0.000 0.280 18 M C -1.536 174.846 176.300 0.137 0.000 1.217 18 M CA -0.707 54.621 55.300 0.047 0.000 0.893 18 M CB 2.507 35.107 32.600 0.000 0.000 1.730 18 M HN 0.415 nan 8.290 nan 0.000 0.483 19 M N 2.454 122.109 119.600 0.091 0.000 2.200 19 M HA 0.343 4.802 4.480 -0.034 0.000 0.355 19 M C -0.116 176.207 176.300 0.039 0.000 1.283 19 M CA -0.066 55.214 55.300 -0.033 0.000 1.124 19 M CB 0.891 33.291 32.600 -0.334 0.000 1.625 19 M HN 0.624 nan 8.290 nan 0.000 0.463 20 K N 1.857 122.293 120.400 0.059 0.000 2.380 20 K HA 0.037 4.336 4.320 -0.034 0.000 0.267 20 K C 1.359 178.064 176.600 0.175 0.000 0.990 20 K CA 0.174 56.527 56.287 0.110 0.000 0.946 20 K CB 0.362 32.912 32.500 0.083 0.000 0.937 20 K HN 0.718 nan 8.250 nan 0.000 0.491 21 K N 2.196 122.670 120.400 0.123 0.000 2.063 21 K HA -0.155 4.145 4.320 -0.034 0.000 0.208 21 K C 1.137 177.752 176.600 0.025 0.000 1.048 21 K CA 2.120 58.468 56.287 0.101 0.000 0.928 21 K CB -0.899 31.637 32.500 0.060 0.000 0.713 21 K HN 0.855 nan 8.250 nan 0.000 0.442 22 N N 0.777 119.476 118.700 -0.002 0.000 2.327 22 N HA -0.019 4.700 4.740 -0.034 0.000 0.231 22 N C 1.009 176.452 175.510 -0.111 0.000 1.130 22 N CA 0.619 53.622 53.050 -0.079 0.000 0.845 22 N CB -0.528 37.937 38.487 -0.037 0.000 1.073 22 N HN 0.786 nan 8.380 nan 0.000 0.496 23 H N -0.980 118.058 119.070 -0.053 0.000 2.387 23 H HA -0.027 4.509 4.556 -0.034 0.000 0.299 23 H C 1.856 177.133 175.328 -0.085 0.000 1.099 23 H CA 1.989 57.979 56.048 -0.096 0.000 1.315 23 H CB -0.675 29.001 29.762 -0.143 0.000 1.380 23 H HN 0.355 nan 8.280 nan 0.000 0.513 24 E N 0.959 120.803 120.200 -0.595 0.000 2.401 24 E HA 0.036 4.366 4.350 -0.034 0.000 0.199 24 E C 2.133 178.651 176.600 -0.138 0.000 1.023 24 E CA 1.855 58.081 56.400 -0.290 0.000 0.859 24 E CB -1.045 28.452 29.700 -0.338 0.000 0.780 24 E HN 0.884 nan 8.360 nan 0.000 0.523 25 M N -0.428 119.096 119.600 -0.126 0.000 2.356 25 M HA 0.640 5.099 4.480 -0.034 0.000 0.262 25 M C 0.914 177.186 176.300 -0.047 0.000 1.097 25 M CA 0.171 55.427 55.300 -0.072 0.000 0.991 25 M CB -0.471 nan 32.600 nan 0.000 1.450 25 M HN 0.272 nan 8.290 nan 0.000 0.495 26 L N -0.669 120.529 121.223 -0.042 0.000 2.293 26 L HA 1.048 5.367 4.340 -0.034 0.000 0.264 26 L C 0.359 177.209 176.870 -0.033 0.000 1.029 26 L CA -0.622 54.199 54.840 -0.032 0.000 0.897 26 L CB 1.645 43.686 42.059 -0.031 0.000 1.497 26 L HN 0.387 nan 8.230 nan 0.000 0.495 27 E N -0.992 119.187 120.200 -0.035 0.000 2.392 27 E HA 0.594 4.923 4.350 -0.034 0.000 0.279 27 E C -0.051 176.528 176.600 -0.034 0.000 0.964 27 E CA -0.273 56.108 56.400 -0.033 0.000 0.777 27 E CB 1.244 30.932 29.700 -0.021 0.000 1.249 27 E HN 1.186 nan 8.360 nan 0.000 0.449 28 G N 1.288 110.074 108.800 -0.023 0.000 2.566 28 G HA2 -0.332 3.608 3.960 -0.034 0.000 0.280 28 G HA3 -0.332 3.608 3.960 -0.034 0.000 0.280 28 G C 0.884 175.801 174.900 0.028 0.000 1.225 28 G CA 0.671 45.769 45.100 -0.003 0.000 0.966 28 G HN 1.016 nan 8.290 nan 0.000 0.560 29 N N 1.503 120.218 118.700 0.025 0.000 2.364 29 N HA -0.043 4.677 4.740 -0.034 0.000 0.183 29 N C 1.904 177.477 175.510 0.104 0.000 1.022 29 N CA 1.525 54.638 53.050 0.105 0.000 0.883 29 N CB -0.260 38.212 38.487 -0.024 0.000 0.965 29 N HN 0.611 nan 8.380 nan 0.000 0.438 30 E N 0.847 121.061 120.200 0.024 0.000 2.401 30 E HA -0.097 4.232 4.350 -0.034 0.000 0.199 30 E C 1.636 178.217 176.600 -0.031 0.000 1.023 30 E CA 0.354 56.763 56.400 0.015 0.000 0.859 30 E CB -0.173 29.527 29.700 0.000 0.000 0.780 30 E HN 0.450 nan 8.360 nan 0.000 0.523 31 R N -0.353 120.059 120.500 -0.147 0.000 2.148 31 R HA -0.037 4.283 4.340 -0.034 0.000 0.227 31 R C 0.303 176.344 176.300 -0.430 0.000 1.103 31 R CA 0.697 56.593 56.100 -0.340 0.000 0.983 31 R CB 0.022 29.948 30.300 -0.624 0.000 0.874 31 R HN 0.151 nan 8.270 nan 0.000 0.451 32 Y N 0.412 120.726 120.300 0.023 0.000 2.534 32 Y HA 0.293 4.822 4.550 -0.034 0.000 0.329 32 Y C 0.141 176.050 175.900 0.015 0.000 1.154 32 Y CA -1.327 56.774 58.100 0.002 0.000 1.192 32 Y CB 1.211 39.660 38.460 -0.017 0.000 1.275 32 Y HN -0.003 nan 8.280 nan 0.000 0.491 33 E N -0.086 120.203 120.200 0.147 0.000 2.390 33 E HA 0.807 5.136 4.350 -0.034 0.000 0.277 33 E C -0.777 175.672 176.600 -0.252 0.000 0.939 33 E CA -1.165 55.273 56.400 0.065 0.000 0.769 33 E CB 2.557 32.374 29.700 0.195 0.000 1.251 33 E HN 0.909 nan 8.360 nan 0.000 0.450 34 G N 0.290 108.677 108.800 -0.688 0.000 2.369 34 G HA2 -0.111 3.829 3.960 -0.034 0.000 0.307 34 G HA3 -0.111 3.829 3.960 -0.034 0.000 0.307 34 G C -0.640 173.473 174.900 -1.312 0.000 1.327 34 G CA -0.326 43.846 45.100 -1.547 0.000 0.963 34 G HN 0.601 nan 8.290 nan 0.000 0.590 35 Y N 0.019 119.436 120.300 -1.472 0.000 2.081 35 Y HA -0.158 4.372 4.550 -0.034 0.000 0.280 35 Y C 3.035 178.824 175.900 -0.186 0.000 1.163 35 Y CA 3.169 60.916 58.100 -0.588 0.000 1.135 35 Y CB -0.467 37.886 38.460 -0.179 0.000 0.970 35 Y HN 0.559 nan 8.280 nan 0.000 0.498 36 C N -0.923 118.461 119.300 0.140 0.000 2.432 36 C HA -0.080 4.360 4.460 -0.034 0.000 0.282 36 C C 2.766 177.709 174.990 -0.079 0.000 1.388 36 C CA 0.788 59.839 59.018 0.056 0.000 1.777 36 C CB -1.230 26.580 27.740 0.116 0.000 1.882 36 C HN 0.510 nan 8.230 nan 0.000 0.520 37 V N 1.100 120.956 119.914 -0.097 0.000 2.323 37 V HA -0.165 3.935 4.120 -0.034 0.000 0.244 37 V C 2.111 178.201 176.094 -0.007 0.000 1.041 37 V CA 2.123 64.410 62.300 -0.023 0.000 1.025 37 V CB -0.584 31.240 31.823 0.002 0.000 0.656 37 V HN 0.438 nan 8.190 nan 0.000 0.451 38 D N -0.090 120.287 120.400 -0.038 0.000 2.117 38 D HA -0.125 4.495 4.640 -0.034 0.000 0.198 38 D C 1.945 178.179 176.300 -0.111 0.000 0.982 38 D CA 0.973 54.969 54.000 -0.006 0.000 0.828 38 D CB -0.298 40.551 40.800 0.082 0.000 0.967 38 D HN 0.309 nan 8.370 nan 0.000 0.464 39 L N 1.063 122.144 121.223 -0.238 0.000 2.046 39 L HA -0.097 4.222 4.340 -0.034 0.000 0.208 39 L C 2.110 178.845 176.870 -0.225 0.000 1.077 39 L CA 1.794 56.461 54.840 -0.288 0.000 0.747 39 L CB -0.867 40.945 42.059 -0.412 0.000 0.896 39 L HN -0.020 nan 8.230 nan 0.000 0.432 40 A N -0.489 122.207 122.820 -0.206 0.000 1.908 40 A HA -0.141 4.158 4.320 -0.034 0.000 0.218 40 A C 2.457 179.792 177.584 -0.415 0.000 1.181 40 A CA 1.985 53.842 52.037 -0.300 0.000 0.627 40 A CB -1.233 17.620 19.000 -0.244 0.000 0.818 40 A HN 0.585 nan 8.150 nan 0.000 0.445 41 A N -0.806 121.910 122.820 -0.173 0.000 1.933 41 A HA -0.140 4.159 4.320 -0.034 0.000 0.218 41 A C 1.995 179.518 177.584 -0.102 0.000 1.175 41 A CA 1.740 53.749 52.037 -0.048 0.000 0.628 41 A CB -0.375 18.682 19.000 0.096 0.000 0.814 41 A HN 0.452 nan 8.150 nan 0.000 0.444 42 E N -0.056 120.090 120.200 -0.090 0.000 2.047 42 E HA -0.115 4.214 4.350 -0.034 0.000 0.191 42 E C 2.079 178.668 176.600 -0.017 0.000 0.987 42 E CA 0.808 57.200 56.400 -0.013 0.000 0.799 42 E CB -0.321 29.353 29.700 -0.043 0.000 0.752 42 E HN 0.538 nan 8.360 nan 0.000 0.449 43 I N 1.097 121.576 120.570 -0.153 0.000 2.179 43 I HA -0.224 3.925 4.170 -0.034 0.000 0.242 43 I C 2.410 178.322 176.117 -0.342 0.000 1.088 43 I CA 1.134 62.336 61.300 -0.162 0.000 1.357 43 I CB -1.475 36.450 38.000 -0.125 0.000 1.051 43 I HN -0.051 nan 8.210 nan 0.000 0.409 44 A N 1.130 123.563 122.820 -0.645 0.000 1.877 44 A HA -0.260 4.039 4.320 -0.034 0.000 0.216 44 A C 2.681 179.866 177.584 -0.665 0.000 1.186 44 A CA 2.953 54.239 52.037 -1.252 0.000 0.620 44 A CB -0.962 17.460 19.000 -0.964 0.000 0.822 44 A HN 0.427 nan 8.150 nan 0.000 0.443 45 K N -0.604 119.609 120.400 -0.312 0.000 2.009 45 K HA -0.216 4.084 4.320 -0.034 0.000 0.210 45 K C 1.945 178.420 176.600 -0.208 0.000 1.049 45 K CA 1.831 57.995 56.287 -0.205 0.000 0.929 45 K CB -1.432 30.981 32.500 -0.146 0.000 0.714 45 K HN 0.816 nan 8.250 nan 0.000 0.440 46 H N -0.964 118.007 119.070 -0.166 0.000 2.423 46 H HA -0.037 4.496 4.556 -0.038 0.000 0.297 46 H C 2.153 177.427 175.328 -0.090 0.000 1.075 46 H CA 1.535 57.521 56.048 -0.102 0.000 1.342 46 H CB -0.100 29.616 29.762 -0.076 0.000 1.395 46 H HN 0.541 nan 8.280 nan 0.000 0.530 47 C N -0.196 119.083 119.300 -0.035 0.000 2.594 47 C HA 0.224 4.664 4.460 -0.034 0.000 0.265 47 C C 1.587 176.586 174.990 0.016 0.000 1.351 47 C CA 0.582 59.615 59.018 0.024 0.000 1.744 47 C CB -0.486 27.346 27.740 0.153 0.000 1.890 47 C HN 0.800 nan 8.230 nan 0.000 0.551 48 G N 1.778 110.505 108.800 -0.122 0.000 2.298 48 G HA2 -0.217 3.723 3.960 -0.034 0.000 0.287 48 G HA3 -0.217 3.723 3.960 -0.034 0.000 0.287 48 G C -0.373 174.565 174.900 0.063 0.000 1.075 48 G CA 0.494 45.564 45.100 -0.050 0.000 0.960 48 G HN 0.769 nan 8.290 nan 0.000 0.502 49 F N -2.483 117.497 119.950 0.050 0.000 2.599 49 F HA 0.950 5.479 4.527 0.004 0.000 0.311 49 F C -0.214 175.672 175.800 0.142 0.000 1.076 49 F CA -1.836 56.207 58.000 0.071 0.000 0.937 49 F CB 0.759 39.791 39.000 0.053 0.000 1.282 49 F HN 0.415 nan 8.300 nan 0.000 0.460 50 K N 1.304 121.977 120.400 0.454 0.000 2.118 50 K HA 0.739 5.039 4.320 -0.034 0.000 0.267 50 K C -1.649 175.267 176.600 0.527 0.000 0.991 50 K CA -0.037 56.466 56.287 0.360 0.000 0.916 50 K CB 0.695 33.289 32.500 0.156 0.000 1.041 50 K HN 1.082 nan 8.250 nan 0.000 0.455 51 Y N -1.736 118.704 120.300 0.234 0.000 2.644 51 Y HA 0.724 5.246 4.550 -0.047 0.000 0.338 51 Y C -0.522 175.441 175.900 0.105 0.000 1.119 51 Y CA -1.750 56.466 58.100 0.193 0.000 1.060 51 Y CB 1.787 40.439 38.460 0.320 0.000 1.294 51 Y HN 0.565 nan 8.280 nan 0.000 0.472 52 K N 2.647 123.100 120.400 0.089 0.000 2.545 52 K HA 0.516 4.816 4.320 -0.034 0.000 0.252 52 K C -1.862 174.796 176.600 0.096 0.000 0.948 52 K CA -0.555 55.732 56.287 0.001 0.000 0.827 52 K CB 1.171 33.676 32.500 0.008 0.000 1.128 52 K HN 0.904 nan 8.250 nan 0.000 0.429 53 L N 4.091 125.368 121.223 0.091 0.000 2.360 53 L HA 0.251 4.570 4.340 -0.034 0.000 0.276 53 L C 0.348 177.202 176.870 -0.026 0.000 1.121 53 L CA -0.105 54.767 54.840 0.053 0.000 0.845 53 L CB 0.996 43.065 42.059 0.016 0.000 1.143 53 L HN 0.759 nan 8.230 nan 0.000 0.452 54 T N 0.981 115.495 114.554 -0.067 0.000 2.893 54 T HA 0.578 4.908 4.350 -0.034 0.000 0.293 54 T C -0.383 174.241 174.700 -0.127 0.000 1.027 54 T CA -0.901 61.158 62.100 -0.068 0.000 0.988 54 T CB 1.842 70.695 68.868 -0.026 0.000 1.043 54 T HN 0.152 nan 8.240 nan 0.000 0.461 55 I N 3.136 123.633 120.570 -0.120 0.000 2.371 55 I HA 0.229 4.379 4.170 -0.034 0.000 0.290 55 I C 1.085 177.150 176.117 -0.086 0.000 1.028 55 I CA -1.098 60.123 61.300 -0.132 0.000 1.345 55 I CB 1.089 39.024 38.000 -0.107 0.000 1.407 55 I HN 0.673 nan 8.210 nan 0.000 0.501 56 V N 7.680 127.532 119.914 -0.102 0.000 2.625 56 V HA 0.001 4.101 4.120 -0.034 0.000 0.305 56 V C 1.638 177.701 176.094 -0.052 0.000 1.055 56 V CA 0.990 63.243 62.300 -0.078 0.000 1.209 56 V CB 0.861 32.620 31.823 -0.108 0.000 0.877 56 V HN 1.047 nan 8.190 nan 0.000 0.489 57 G N 5.141 113.925 108.800 -0.027 0.000 2.476 57 G HA2 -0.264 3.675 3.960 -0.034 0.000 0.218 57 G HA3 -0.264 3.675 3.960 -0.034 0.000 0.218 57 G C 0.885 175.779 174.900 -0.009 0.000 1.164 57 G CA 0.971 46.063 45.100 -0.013 0.000 0.768 57 G HN 1.024 nan 8.290 nan 0.000 0.560 58 D N -0.656 119.741 120.400 -0.005 0.000 2.339 58 D HA 0.233 4.852 4.640 -0.034 0.000 0.217 58 D C 1.691 177.987 176.300 -0.007 0.000 1.050 58 D CA 0.492 54.494 54.000 0.003 0.000 0.856 58 D CB -0.670 40.142 40.800 0.020 0.000 0.922 58 D HN 0.511 nan 8.370 nan 0.000 0.518 59 G N 0.250 109.028 108.800 -0.036 0.000 2.203 59 G HA2 -0.348 3.591 3.960 -0.034 0.000 0.263 59 G HA3 -0.348 3.591 3.960 -0.034 0.000 0.263 59 G C 0.057 174.914 174.900 -0.073 0.000 1.012 59 G CA 0.618 45.683 45.100 -0.060 0.000 0.749 59 G HN 0.507 nan 8.290 nan 0.000 0.512 60 K N -1.791 118.571 120.400 -0.064 0.000 2.221 60 K HA 0.617 4.916 4.320 -0.034 0.000 0.243 60 K C 0.631 177.167 176.600 -0.106 0.000 0.968 60 K CA -1.082 55.196 56.287 -0.015 0.000 0.846 60 K CB 1.113 33.656 32.500 0.071 0.000 1.141 60 K HN 0.003 nan 8.250 nan 0.000 0.434 61 Y N 0.434 120.770 120.300 0.059 0.000 2.206 61 Y HA 0.095 4.625 4.550 -0.034 0.000 0.292 61 Y C 1.064 177.018 175.900 0.090 0.000 1.123 61 Y CA 1.081 59.212 58.100 0.052 0.000 1.142 61 Y CB 0.570 39.058 38.460 0.047 0.000 1.006 61 Y HN 0.791 nan 8.280 nan 0.000 0.518 62 G N -0.633 108.336 108.800 0.280 0.000 2.404 62 G HA2 0.479 4.418 3.960 -0.034 0.000 0.230 62 G HA3 0.479 4.418 3.960 -0.034 0.000 0.230 62 G C -1.645 173.483 174.900 0.380 0.000 1.516 62 G CA -0.524 44.757 45.100 0.302 0.000 1.026 62 G HN 0.458 nan 8.290 nan 0.000 0.660 63 A N 2.341 125.362 122.820 0.336 0.000 2.609 63 A HA 0.915 5.214 4.320 -0.034 0.000 0.291 63 A C -0.325 177.085 177.584 -0.289 0.000 1.096 63 A CA -0.821 51.284 52.037 0.113 0.000 0.684 63 A CB 1.633 20.650 19.000 0.029 0.000 1.282 63 A HN 0.967 nan 8.150 nan 0.000 0.412 64 R N 1.524 121.476 120.500 -0.914 0.000 2.196 64 R HA 0.164 4.484 4.340 -0.034 0.000 0.340 64 R C -0.695 175.319 176.300 -0.476 0.000 1.043 64 R CA -0.415 55.023 56.100 -1.104 0.000 0.883 64 R CB 0.383 29.757 30.300 -1.544 0.000 1.078 64 R HN 0.870 nan 8.270 nan 0.000 0.462 65 D N 3.012 123.241 120.400 -0.285 0.000 2.525 65 D HA -0.061 4.559 4.640 -0.034 0.000 0.235 65 D C -0.658 175.551 176.300 -0.152 0.000 1.137 65 D CA 0.300 54.205 54.000 -0.158 0.000 0.868 65 D CB 0.843 41.589 40.800 -0.090 0.000 1.180 65 D HN 0.561 nan 8.370 nan 0.000 0.465 66 A N 2.963 125.717 122.820 -0.110 0.000 2.440 66 A HA 0.487 4.786 4.320 -0.034 0.000 0.251 66 A C 1.117 178.663 177.584 -0.062 0.000 1.089 66 A CA 0.999 52.985 52.037 -0.084 0.000 0.779 66 A CB 0.196 nan 19.000 nan 0.000 1.022 66 A HN 0.947 nan 8.150 nan 0.000 0.492 67 D N 0.025 120.392 120.400 -0.054 0.000 3.562 67 D HA -0.198 4.421 4.640 -0.034 0.000 0.214 67 D C 1.782 178.057 176.300 -0.041 0.000 1.107 67 D CA 2.636 56.613 54.000 -0.039 0.000 2.251 67 D CB -1.996 nan 40.800 nan 0.000 1.226 67 D HN 1.862 nan 8.370 nan 0.000 0.493 68 T N -1.435 113.090 114.554 -0.049 0.000 2.821 68 T HA 0.427 4.757 4.350 -0.034 0.000 0.267 68 T C 2.953 177.624 174.700 -0.049 0.000 1.046 68 T CA 4.343 66.416 62.100 -0.045 0.000 1.139 68 T CB -0.773 68.068 68.868 -0.046 0.000 0.871 68 T HN 2.434 nan 8.240 nan 0.000 0.454 69 K N -0.428 119.922 120.400 -0.083 0.000 3.472 69 K HA -0.114 4.186 4.320 -0.034 0.000 0.315 69 K C 0.403 176.947 176.600 -0.093 0.000 1.320 69 K CA 1.369 57.592 56.287 -0.106 0.000 0.962 69 K CB -2.816 29.658 32.500 -0.043 0.000 1.251 69 K HN 0.782 nan 8.250 nan 0.000 0.443 70 I N -0.128 120.409 120.570 -0.055 0.000 2.365 70 I HA 0.456 4.606 4.170 -0.034 0.000 0.291 70 I C 0.788 176.952 176.117 0.078 0.000 1.004 70 I CA -0.996 60.351 61.300 0.078 0.000 1.311 70 I CB 1.057 39.071 38.000 0.023 0.000 1.401 70 I HN 0.343 nan 8.210 nan 0.000 0.491 71 W N 6.137 127.610 121.300 0.289 0.000 2.238 71 W HA 0.166 4.809 4.660 -0.028 0.000 0.321 71 W C 0.463 177.111 176.519 0.215 0.000 1.293 71 W CA -0.031 57.423 57.345 0.181 0.000 1.204 71 W CB 0.481 29.968 29.460 0.045 0.000 1.167 71 W HN 0.537 nan 8.180 nan 0.000 0.553 72 N N 1.476 120.386 118.700 0.350 0.000 2.906 72 N HA 0.796 5.516 4.740 -0.034 0.000 0.327 72 N C 0.519 176.155 175.510 0.209 0.000 1.344 72 N CA -0.059 53.131 53.050 0.233 0.000 0.823 72 N CB 0.026 38.593 38.487 0.132 0.000 1.351 72 N HN 0.682 nan 8.380 nan 0.000 0.604 73 G N -0.651 108.224 108.800 0.126 0.000 2.601 73 G HA2 -0.313 3.626 3.960 -0.034 0.000 0.261 73 G HA3 -0.313 3.626 3.960 -0.034 0.000 0.261 73 G C 0.596 175.522 174.900 0.043 0.000 1.289 73 G CA 0.517 45.660 45.100 0.072 0.000 0.920 73 G HN 0.669 nan 8.290 nan 0.000 0.571 74 M N -0.431 119.165 119.600 -0.005 0.000 2.229 74 M HA -0.071 4.389 4.480 -0.034 0.000 0.264 74 M C 2.742 179.012 176.300 -0.049 0.000 1.063 74 M CA 1.771 57.047 55.300 -0.040 0.000 1.114 74 M CB -0.454 32.104 32.600 -0.069 0.000 1.387 74 M HN 0.370 nan 8.290 nan 0.000 0.420 75 V N 0.268 120.172 119.914 -0.018 0.000 2.295 75 V HA -0.197 3.902 4.120 -0.034 0.000 0.246 75 V C 2.602 178.606 176.094 -0.151 0.000 1.049 75 V CA 2.243 64.465 62.300 -0.130 0.000 1.024 75 V CB -1.672 30.090 31.823 -0.103 0.000 0.648 75 V HN 0.610 nan 8.190 nan 0.000 0.447 76 G N -0.461 108.363 108.800 0.041 0.000 2.440 76 G HA2 -0.232 3.707 3.960 -0.034 0.000 0.218 76 G HA3 -0.232 3.707 3.960 -0.034 0.000 0.218 76 G C 1.441 176.371 174.900 0.050 0.000 1.154 76 G CA 0.850 46.013 45.100 0.105 0.000 0.767 76 G HN 0.579 nan 8.290 nan 0.000 0.552 77 E N 0.129 120.351 120.200 0.036 0.000 2.118 77 E HA -0.078 4.252 4.350 -0.034 0.000 0.195 77 E C 2.579 179.147 176.600 -0.054 0.000 0.992 77 E CA 0.634 57.046 56.400 0.019 0.000 0.804 77 E CB -0.175 29.520 29.700 -0.009 0.000 0.741 77 E HN 0.437 nan 8.360 nan 0.000 0.458 78 L N 0.418 121.560 121.223 -0.135 0.000 2.044 78 L HA -0.130 4.189 4.340 -0.034 0.000 0.205 78 L C 2.562 179.284 176.870 -0.247 0.000 1.075 78 L CA 0.578 55.305 54.840 -0.187 0.000 0.747 78 L CB -0.440 41.475 42.059 -0.240 0.000 0.903 78 L HN -0.012 nan 8.230 nan 0.000 0.435 79 V N -0.929 118.751 119.914 -0.391 0.000 2.332 79 V HA -0.299 3.800 4.120 -0.034 0.000 0.248 79 V C 1.775 177.562 176.094 -0.510 0.000 1.055 79 V CA 1.781 63.742 62.300 -0.565 0.000 1.038 79 V CB -0.684 30.598 31.823 -0.903 0.000 0.651 79 V HN 0.374 nan 8.190 nan 0.000 0.450 80 Y N 0.216 120.497 120.300 -0.032 0.000 2.461 80 Y HA 0.487 5.017 4.550 -0.034 0.000 0.277 80 Y C 1.781 177.668 175.900 -0.023 0.000 1.182 80 Y CA -0.077 58.015 58.100 -0.013 0.000 1.276 80 Y CB -0.244 38.223 38.460 0.011 0.000 1.087 80 Y HN 0.304 nan 8.280 nan 0.000 0.519 81 G N 0.078 108.900 108.800 0.037 0.000 2.136 81 G HA2 -0.277 3.662 3.960 -0.034 0.000 0.242 81 G HA3 -0.277 3.662 3.960 -0.034 0.000 0.242 81 G C 1.230 176.138 174.900 0.014 0.000 0.989 81 G CA 0.353 45.461 45.100 0.013 0.000 0.682 81 G HN 0.228 nan 8.290 nan 0.000 0.522 82 K N -0.340 120.073 120.400 0.022 0.000 2.314 82 K HA 0.569 4.869 4.320 -0.034 0.000 0.198 82 K C 1.150 177.741 176.600 -0.015 0.000 1.045 82 K CA 1.213 57.508 56.287 0.013 0.000 0.988 82 K CB 0.418 32.938 32.500 0.033 0.000 0.783 82 K HN 1.203 nan 8.250 nan 0.000 0.484 83 A N 0.636 123.433 122.820 -0.038 0.000 2.556 83 A HA 0.459 4.759 4.320 -0.034 0.000 0.294 83 A C -0.505 177.029 177.584 -0.083 0.000 1.091 83 A CA -0.636 51.367 52.037 -0.057 0.000 0.704 83 A CB 1.198 20.162 19.000 -0.061 0.000 1.300 83 A HN -0.061 nan 8.150 nan 0.000 0.406 84 D N -0.061 120.281 120.400 -0.097 0.000 2.355 84 D HA 0.208 4.827 4.640 -0.034 0.000 0.206 84 D C 0.107 176.317 176.300 -0.150 0.000 1.010 84 D CA 1.126 55.048 54.000 -0.130 0.000 0.875 84 D CB 0.825 41.531 40.800 -0.157 0.000 0.966 84 D HN 0.479 nan 8.370 nan 0.000 0.512 85 I N -0.363 120.127 120.570 -0.133 0.000 2.882 85 I HA 0.424 4.574 4.170 -0.034 0.000 0.298 85 I C -2.095 173.965 176.117 -0.096 0.000 1.462 85 I CA -0.811 60.413 61.300 -0.126 0.000 1.000 85 I CB 2.176 40.094 38.000 -0.138 0.000 1.340 85 I HN -0.209 nan 8.210 nan 0.000 0.462 86 A N 7.818 130.585 122.820 -0.089 0.000 2.311 86 A HA 0.777 5.077 4.320 -0.034 0.000 0.306 86 A C -1.132 176.440 177.584 -0.020 0.000 1.189 86 A CA -0.393 51.605 52.037 -0.065 0.000 0.791 86 A CB 0.646 19.597 19.000 -0.081 0.000 1.172 86 A HN 0.549 nan 8.150 nan 0.000 0.481 87 I N 2.650 123.203 120.570 -0.028 0.000 2.437 87 I HA 0.623 4.772 4.170 -0.034 0.000 0.279 87 I C 0.262 176.366 176.117 -0.021 0.000 1.028 87 I CA 0.099 61.384 61.300 -0.025 0.000 1.142 87 I CB 1.248 39.203 38.000 -0.076 0.000 1.266 87 I HN 0.823 nan 8.210 nan 0.000 0.461 88 A N 7.644 130.485 122.820 0.036 0.000 2.483 88 A HA 0.650 4.949 4.320 -0.034 0.000 0.294 88 A C -2.826 174.693 177.584 -0.108 0.000 1.077 88 A CA -0.840 51.177 52.037 -0.033 0.000 0.633 88 A CB 1.080 20.027 19.000 -0.088 0.000 1.318 88 A HN 0.344 nan 8.150 nan 0.000 0.455 89 P HA 0.303 nan 4.420 nan 0.000 0.230 89 P C -0.913 175.869 177.300 -0.865 0.000 1.791 89 P CA 0.256 62.550 63.100 -1.343 0.000 1.020 89 P CB -0.376 30.270 31.700 -1.756 0.000 1.977 90 L N 2.514 123.538 121.223 -0.332 0.000 2.265 90 L HA 0.354 4.673 4.340 -0.034 0.000 0.289 90 L C 0.045 176.982 176.870 0.113 0.000 1.033 90 L CA -0.029 54.838 54.840 0.045 0.000 0.814 90 L CB 1.021 43.217 42.059 0.229 0.000 1.203 90 L HN -0.039 nan 8.230 nan 0.000 0.423 91 T N 6.296 120.905 114.554 0.091 0.000 2.870 91 T HA 0.316 4.646 4.350 -0.034 0.000 0.300 91 T C 0.551 175.076 174.700 -0.291 0.000 0.989 91 T CA 0.112 62.215 62.100 0.004 0.000 1.139 91 T CB 0.018 68.874 68.868 -0.020 0.000 0.920 91 T HN 0.408 nan 8.240 nan 0.000 0.537 92 I N 4.534 124.745 120.570 -0.600 0.000 2.436 92 I HA 0.204 4.353 4.170 -0.034 0.000 0.289 92 I C 1.115 176.927 176.117 -0.509 0.000 1.083 92 I CA -0.006 60.629 61.300 -1.108 0.000 1.372 92 I CB 0.108 37.572 38.000 -0.893 0.000 1.408 92 I HN 0.724 nan 8.210 nan 0.000 0.516 93 T N 2.546 116.901 114.554 -0.333 0.000 2.901 93 T HA 0.353 4.682 4.350 -0.034 0.000 0.293 93 T C 0.527 175.221 174.700 -0.009 0.000 1.084 93 T CA -0.897 61.142 62.100 -0.102 0.000 1.008 93 T CB 1.809 70.674 68.868 -0.005 0.000 1.170 93 T HN 0.405 nan 8.240 nan 0.000 0.509 94 L N 2.312 123.540 121.223 0.008 0.000 1.989 94 L HA -0.049 4.271 4.340 -0.034 0.000 0.211 94 L C 2.732 179.652 176.870 0.084 0.000 1.071 94 L CA 2.602 57.463 54.840 0.036 0.000 0.749 94 L CB -0.778 41.294 42.059 0.023 0.000 0.890 94 L HN 0.780 nan 8.230 nan 0.000 0.431 95 V N -2.316 117.673 119.914 0.125 0.000 2.469 95 V HA -0.254 3.845 4.120 -0.034 0.000 0.251 95 V C 2.532 178.759 176.094 0.221 0.000 1.064 95 V CA 2.038 64.472 62.300 0.223 0.000 1.066 95 V CB -1.059 30.946 31.823 0.303 0.000 0.667 95 V HN 0.501 nan 8.190 nan 0.000 0.461 96 R N 0.316 120.913 120.500 0.161 0.000 2.075 96 R HA -0.031 4.289 4.340 -0.034 0.000 0.226 96 R C 2.422 178.732 176.300 0.016 0.000 1.114 96 R CA 1.394 57.498 56.100 0.007 0.000 0.972 96 R CB -0.345 30.111 30.300 0.260 0.000 0.869 96 R HN 0.621 nan 8.270 nan 0.000 0.437 97 E N 1.255 121.563 120.200 0.181 0.000 2.333 97 E HA -0.189 4.140 4.350 -0.034 0.000 0.198 97 E C 1.183 177.795 176.600 0.019 0.000 1.007 97 E CA 1.152 57.645 56.400 0.155 0.000 0.845 97 E CB 0.160 29.954 29.700 0.158 0.000 0.766 97 E HN 0.327 nan 8.360 nan 0.000 0.507 98 E N -0.945 119.256 120.200 0.002 0.000 2.285 98 E HA -0.084 4.246 4.350 -0.034 0.000 0.194 98 E C 1.577 178.129 176.600 -0.079 0.000 0.997 98 E CA 1.072 57.466 56.400 -0.009 0.000 0.845 98 E CB 0.503 30.233 29.700 0.050 0.000 0.782 98 E HN 0.353 nan 8.360 nan 0.000 0.491 99 V N -1.689 118.101 119.914 -0.207 0.000 3.604 99 V HA 0.308 4.408 4.120 -0.034 0.000 0.277 99 V C 0.546 176.411 176.094 -0.381 0.000 1.399 99 V CA -0.405 61.697 62.300 -0.331 0.000 1.034 99 V CB -0.331 31.129 31.823 -0.604 0.000 0.824 99 V HN 0.113 nan 8.190 nan 0.000 0.439 100 I N -3.193 117.161 120.570 -0.359 0.000 3.195 100 I HA 0.728 4.878 4.170 -0.034 0.000 0.313 100 I C -1.743 174.177 176.117 -0.328 0.000 1.237 100 I CA -0.793 60.274 61.300 -0.387 0.000 0.963 100 I CB 2.277 39.952 38.000 -0.541 0.000 1.278 100 I HN -0.202 nan 8.210 nan 0.000 0.460 101 D N 1.946 122.153 120.400 -0.323 0.000 2.181 101 D HA 0.575 5.194 4.640 -0.034 0.000 0.248 101 D C -1.353 174.769 176.300 -0.297 0.000 1.020 101 D CA 0.254 54.133 54.000 -0.202 0.000 0.891 101 D CB 2.055 42.783 40.800 -0.118 0.000 1.187 101 D HN 0.293 nan 8.370 nan 0.000 0.443 102 F N 0.406 120.334 119.950 -0.037 0.000 2.532 102 F HA 0.235 4.745 4.527 -0.028 0.000 0.321 102 F C 0.997 176.801 175.800 0.006 0.000 1.089 102 F CA -0.770 57.223 58.000 -0.012 0.000 0.926 102 F CB 1.634 40.623 39.000 -0.018 0.000 1.168 102 F HN 0.144 nan 8.300 nan 0.000 0.459 103 S N 2.218 118.071 115.700 0.255 0.000 2.655 103 S HA 0.447 4.896 4.470 -0.034 0.000 0.265 103 S C -0.092 174.600 174.600 0.153 0.000 1.240 103 S CA -1.027 57.273 58.200 0.167 0.000 0.986 103 S CB 0.675 63.976 63.200 0.170 0.000 0.985 103 S HN 0.382 nan 8.310 nan 0.000 0.562 104 K N 1.950 122.411 120.400 0.101 0.000 2.380 104 K HA 0.255 4.554 4.320 -0.034 0.000 0.267 104 K C -2.272 174.368 176.600 0.066 0.000 0.990 104 K CA -1.734 54.587 56.287 0.056 0.000 0.946 104 K CB -0.414 32.110 32.500 0.041 0.000 0.937 104 K HN 0.552 nan 8.250 nan 0.000 0.491 105 P HA -0.030 nan 4.420 nan 0.000 0.266 105 P C 0.032 177.329 177.300 -0.006 0.000 1.195 105 P CA 0.160 63.197 63.100 -0.105 0.000 0.768 105 P CB 0.154 31.737 31.700 -0.196 0.000 0.838 106 F N 0.814 120.809 119.950 0.074 0.000 2.678 106 F HA 0.551 5.057 4.527 -0.034 0.000 0.305 106 F C 0.438 176.303 175.800 0.108 0.000 1.090 106 F CA -0.600 57.468 58.000 0.113 0.000 1.272 106 F CB 0.260 39.370 39.000 0.183 0.000 1.060 106 F HN 0.134 nan 8.300 nan 0.000 0.576 107 M N 0.560 119.994 119.600 -0.276 0.000 2.373 107 M HA 0.427 4.887 4.480 -0.034 0.000 0.290 107 M C -1.520 174.506 176.300 -0.457 0.000 1.143 107 M CA -0.233 54.921 55.300 -0.244 0.000 0.949 107 M CB 2.028 34.553 32.600 -0.125 0.000 1.756 107 M HN -0.086 nan 8.290 nan 0.000 0.494 108 S N 4.778 120.261 115.700 -0.362 0.000 2.646 108 S HA 0.909 5.358 4.470 -0.034 0.000 0.276 108 S C -0.970 173.353 174.600 -0.462 0.000 1.222 108 S CA -0.764 57.206 58.200 -0.384 0.000 1.014 108 S CB 1.438 64.490 63.200 -0.247 0.000 0.991 108 S HN 0.607 nan 8.310 nan 0.000 0.533 109 L N -1.235 119.717 121.223 -0.452 0.000 2.999 109 L HA 0.961 5.281 4.340 -0.034 0.000 0.274 109 L C -0.742 175.934 176.870 -0.323 0.000 1.044 109 L CA -0.697 53.900 54.840 -0.405 0.000 0.943 109 L CB 1.025 42.740 42.059 -0.574 0.000 1.522 109 L HN 0.802 nan 8.230 nan 0.000 0.400 110 G N 0.428 109.072 108.800 -0.261 0.000 2.733 110 G HA2 0.597 4.536 3.960 -0.034 0.000 0.297 110 G HA3 0.597 4.536 3.960 -0.034 0.000 0.297 110 G C -1.049 173.700 174.900 -0.251 0.000 1.422 110 G CA -0.786 44.157 45.100 -0.261 0.000 0.942 110 G HN 0.692 nan 8.290 nan 0.000 0.510 111 I N 1.661 122.025 120.570 -0.344 0.000 2.752 111 I HA 0.263 4.412 4.170 -0.034 0.000 0.287 111 I C 0.987 176.978 176.117 -0.211 0.000 1.188 111 I CA 0.660 61.768 61.300 -0.320 0.000 1.427 111 I CB 0.938 38.614 38.000 -0.540 0.000 1.365 111 I HN 0.627 nan 8.210 nan 0.000 0.585 112 S N 6.136 121.754 115.700 -0.136 0.000 2.685 112 S HA 0.712 5.162 4.470 -0.034 0.000 0.282 112 S C -0.813 173.753 174.600 -0.058 0.000 1.159 112 S CA -0.990 57.163 58.200 -0.078 0.000 0.833 112 S CB 1.747 64.915 63.200 -0.054 0.000 1.151 112 S HN 0.396 nan 8.310 nan 0.000 0.485 113 I N 1.488 122.040 120.570 -0.030 0.000 2.378 113 I HA 0.434 4.583 4.170 -0.034 0.000 0.291 113 I C -0.379 175.738 176.117 -0.000 0.000 0.992 113 I CA -0.522 60.763 61.300 -0.025 0.000 1.154 113 I CB 1.780 39.764 38.000 -0.027 0.000 1.315 113 I HN 0.661 nan 8.210 nan 0.000 0.448 114 M N 8.509 128.123 119.600 0.023 0.000 2.294 114 M HA 0.663 5.122 4.480 -0.034 0.000 0.335 114 M C -1.235 175.112 176.300 0.077 0.000 1.079 114 M CA -0.503 54.844 55.300 0.078 0.000 0.982 114 M CB 1.519 34.213 32.600 0.158 0.000 1.651 114 M HN 0.645 nan 8.290 nan 0.000 0.437 115 I N 0.995 121.604 120.570 0.065 0.000 3.042 115 I HA 0.664 4.814 4.170 -0.034 0.000 0.310 115 I C -1.175 174.982 176.117 0.068 0.000 1.117 115 I CA -1.209 60.124 61.300 0.055 0.000 1.003 115 I CB 1.896 39.910 38.000 0.025 0.000 1.228 115 I HN 0.634 nan 8.210 nan 0.000 0.443 116 K N 2.890 123.331 120.400 0.069 0.000 2.218 116 K HA 0.291 4.590 4.320 -0.034 0.000 0.276 116 K C -0.507 176.121 176.600 0.046 0.000 1.022 116 K CA -0.099 56.226 56.287 0.064 0.000 0.946 116 K CB 0.814 33.355 32.500 0.068 0.000 1.000 116 K HN 0.581 nan 8.250 nan 0.000 0.468 117 K N 2.392 122.817 120.400 0.041 0.000 2.511 117 K HA 0.039 4.338 4.320 -0.034 0.000 0.280 117 K C 0.727 177.343 176.600 0.027 0.000 1.008 117 K CA 1.303 57.608 56.287 0.031 0.000 1.050 117 K CB 0.076 32.593 32.500 0.028 0.000 0.889 117 K HN 0.943 nan 8.250 nan 0.000 0.484 118 G N 2.187 110.999 108.800 0.021 0.000 2.213 118 G HA2 -0.244 3.695 3.960 -0.034 0.000 0.226 118 G HA3 -0.244 3.695 3.960 -0.034 0.000 0.226 118 G C 0.231 175.140 174.900 0.016 0.000 0.992 118 G CA -0.028 45.083 45.100 0.018 0.000 0.632 118 G HN 0.580 nan 8.290 nan 0.000 0.511 119 T N 3.299 117.864 114.554 0.018 0.000 2.902 119 T HA 0.426 4.755 4.350 -0.034 0.000 0.301 119 T C -1.794 172.907 174.700 0.003 0.000 1.012 119 T CA 0.174 62.282 62.100 0.014 0.000 1.151 119 T CB 1.357 70.234 68.868 0.016 0.000 0.946 119 T HN 0.104 nan 8.240 nan 0.000 0.542 120 P HA 0.257 nan 4.420 nan 0.000 0.238 120 P C -0.779 176.508 177.300 -0.022 0.000 1.714 120 P CA 0.016 63.111 63.100 -0.009 0.000 0.908 120 P CB -0.246 31.450 31.700 -0.006 0.000 1.893 121 I N 0.511 121.065 120.570 -0.026 0.000 2.533 121 I HA 0.325 4.475 4.170 -0.034 0.000 0.290 121 I C 1.071 177.168 176.117 -0.034 0.000 1.056 121 I CA -0.753 60.520 61.300 -0.045 0.000 1.057 121 I CB 1.731 39.691 38.000 -0.067 0.000 1.240 121 I HN 0.021 nan 8.210 nan 0.000 0.423 122 E N 3.433 123.612 120.200 -0.036 0.000 2.606 122 E HA 0.379 4.709 4.350 -0.034 0.000 0.224 122 E C 0.405 176.992 176.600 -0.021 0.000 0.930 122 E CA 0.575 56.962 56.400 -0.022 0.000 1.125 122 E CB 0.741 30.431 29.700 -0.016 0.000 1.123 122 E HN 0.723 nan 8.360 nan 0.000 0.522 123 S N -3.011 112.668 115.700 -0.034 0.000 2.643 123 S HA 0.703 5.153 4.470 -0.034 0.000 0.270 123 S C 1.328 175.908 174.600 -0.033 0.000 1.166 123 S CA 0.048 58.237 58.200 -0.018 0.000 0.815 123 S CB 1.061 64.255 63.200 -0.009 0.000 1.139 123 S HN 0.856 nan 8.310 nan 0.000 0.472 124 A N 0.471 123.309 122.820 0.030 0.000 1.930 124 A HA 0.008 4.308 4.320 -0.034 0.000 0.217 124 A C 1.921 179.499 177.584 -0.011 0.000 1.175 124 A CA 1.770 53.846 52.037 0.065 0.000 0.627 124 A CB -1.113 18.087 19.000 0.334 0.000 0.815 124 A HN 0.945 nan 8.150 nan 0.000 0.443 125 E N -0.140 120.052 120.200 -0.013 0.000 2.077 125 E HA -0.246 4.084 4.350 -0.034 0.000 0.193 125 E C 1.259 177.815 176.600 -0.074 0.000 0.989 125 E CA 1.375 57.748 56.400 -0.045 0.000 0.800 125 E CB -0.119 29.555 29.700 -0.043 0.000 0.746 125 E HN 0.514 nan 8.360 nan 0.000 0.452 126 D N 0.472 120.823 120.400 -0.081 0.000 2.104 126 D HA -0.169 4.451 4.640 -0.034 0.000 0.194 126 D C 2.090 178.294 176.300 -0.161 0.000 0.994 126 D CA 0.864 54.807 54.000 -0.096 0.000 0.830 126 D CB -0.232 40.519 40.800 -0.082 0.000 0.959 126 D HN 0.244 nan 8.370 nan 0.000 0.452 127 L N 0.874 121.937 121.223 -0.266 0.000 2.017 127 L HA -0.185 4.134 4.340 -0.034 0.000 0.208 127 L C 2.575 179.153 176.870 -0.488 0.000 1.073 127 L CA 1.478 55.998 54.840 -0.534 0.000 0.745 127 L CB -0.646 40.854 42.059 -0.932 0.000 0.894 127 L HN 0.092 nan 8.230 nan 0.000 0.432 128 S N -0.337 115.184 115.700 -0.299 0.000 2.419 128 S HA -0.223 4.226 4.470 -0.034 0.000 0.235 128 S C 1.816 176.396 174.600 -0.034 0.000 1.019 128 S CA 1.128 59.278 58.200 -0.083 0.000 0.982 128 S CB -0.349 62.854 63.200 0.006 0.000 0.789 128 S HN 0.406 nan 8.310 nan 0.000 0.490 129 K N 0.812 121.176 120.400 -0.062 0.000 2.418 129 K HA 0.078 4.377 4.320 -0.034 0.000 0.195 129 K C 0.765 177.352 176.600 -0.021 0.000 1.035 129 K CA 0.504 56.774 56.287 -0.029 0.000 1.003 129 K CB 0.075 32.555 32.500 -0.032 0.000 0.793 129 K HN 0.739 nan 8.250 nan 0.000 0.494 130 Q N -1.608 118.166 119.800 -0.044 0.000 2.892 130 Q HA 0.286 4.605 4.340 -0.034 0.000 0.307 130 Q C 0.386 176.374 176.000 -0.020 0.000 1.039 130 Q CA -0.765 55.026 55.803 -0.021 0.000 0.792 130 Q CB 1.051 29.774 28.738 -0.025 0.000 1.504 130 Q HN -0.039 nan 8.270 nan 0.000 0.487 131 T N -6.709 107.859 114.554 0.023 0.000 3.028 131 T HA 0.267 4.597 4.350 -0.034 0.000 0.262 131 T C 1.490 176.244 174.700 0.089 0.000 0.916 131 T CA 0.508 62.654 62.100 0.077 0.000 0.873 131 T CB -0.395 68.565 68.868 0.153 0.000 1.232 131 T HN 0.596 nan 8.240 nan 0.000 0.529 132 E N 1.956 122.189 120.200 0.056 0.000 2.085 132 E HA 0.148 4.478 4.350 -0.034 0.000 0.194 132 E C 0.977 177.617 176.600 0.067 0.000 0.994 132 E CA 1.069 57.501 56.400 0.054 0.000 0.801 132 E CB -0.735 28.985 29.700 0.034 0.000 0.743 132 E HN 0.815 nan 8.360 nan 0.000 0.453 133 I N 1.082 121.688 120.570 0.061 0.000 2.307 133 I HA 0.492 4.642 4.170 -0.034 0.000 0.287 133 I C 0.447 176.644 176.117 0.133 0.000 1.054 133 I CA -0.880 60.465 61.300 0.077 0.000 1.218 133 I CB 1.310 39.329 38.000 0.032 0.000 1.398 133 I HN 0.357 nan 8.210 nan 0.000 0.475 134 A N 7.134 130.059 122.820 0.175 0.000 2.425 134 A HA 0.488 4.787 4.320 -0.034 0.000 0.242 134 A C -0.780 176.900 177.584 0.159 0.000 1.077 134 A CA 0.267 52.442 52.037 0.230 0.000 0.781 134 A CB 0.166 19.328 19.000 0.270 0.000 1.020 134 A HN 0.693 nan 8.150 nan 0.000 0.494 135 Y N -1.560 118.741 120.300 0.002 0.000 2.544 135 Y HA 0.781 5.310 4.550 -0.035 0.000 0.342 135 Y C 0.064 175.920 175.900 -0.073 0.000 1.062 135 Y CA -0.625 57.330 58.100 -0.242 0.000 1.023 135 Y CB 0.816 39.126 38.460 -0.251 0.000 1.308 135 Y HN 1.133 nan 8.280 nan 0.000 0.457 136 G N -0.066 108.713 108.800 -0.034 0.000 2.634 136 G HA2 0.565 4.505 3.960 -0.034 0.000 0.309 136 G HA3 0.565 4.505 3.960 -0.034 0.000 0.309 136 G C -1.605 173.449 174.900 0.256 0.000 1.299 136 G CA -0.264 44.838 45.100 0.003 0.000 0.798 136 G HN 0.875 nan 8.290 nan 0.000 0.490 137 T N -1.653 113.139 114.554 0.397 0.000 2.647 137 T HA 0.646 4.976 4.350 -0.034 0.000 0.295 137 T C -0.640 174.447 174.700 0.645 0.000 1.126 137 T CA -0.065 62.360 62.100 0.542 0.000 1.040 137 T CB 1.202 70.313 68.868 0.405 0.000 1.472 137 T HN 0.637 nan 8.240 nan 0.000 0.500 138 T N 2.706 117.580 114.554 0.534 0.000 2.897 138 T HA 0.378 4.708 4.350 -0.034 0.000 0.294 138 T C -0.462 174.433 174.700 0.324 0.000 1.004 138 T CA -0.543 61.814 62.100 0.427 0.000 1.106 138 T CB 0.496 69.581 68.868 0.362 0.000 0.949 138 T HN 0.429 nan 8.240 nan 0.000 0.520 139 D N 1.427 121.980 120.400 0.255 0.000 2.357 139 D HA 0.161 4.780 4.640 -0.034 0.000 0.242 139 D C 0.510 176.896 176.300 0.142 0.000 1.153 139 D CA 0.171 54.252 54.000 0.135 0.000 0.918 139 D CB 0.650 41.506 40.800 0.093 0.000 1.181 139 D HN 0.647 nan 8.370 nan 0.000 0.435 140 S N -0.726 115.028 115.700 0.090 0.000 3.682 140 S HA -0.083 4.366 4.470 -0.034 0.000 0.354 140 S C 0.384 175.088 174.600 0.173 0.000 1.034 140 S CA 0.624 58.891 58.200 0.112 0.000 1.084 140 S CB -1.409 61.861 63.200 0.116 0.000 0.903 140 S HN 0.796 nan 8.310 nan 0.000 0.470 141 G N 0.573 109.463 108.800 0.150 0.000 2.921 141 G HA2 0.667 4.607 3.960 -0.034 0.000 0.291 141 G HA3 0.667 4.607 3.960 -0.034 0.000 0.291 141 G C 0.558 175.518 174.900 0.100 0.000 1.370 141 G CA 0.059 45.246 45.100 0.144 0.000 0.847 141 G HN 0.685 nan 8.290 nan 0.000 0.532 142 S N -1.277 114.456 115.700 0.056 0.000 2.406 142 S HA -0.073 4.376 4.470 -0.034 0.000 0.228 142 S C 2.030 176.657 174.600 0.045 0.000 1.020 142 S CA 2.108 60.333 58.200 0.040 0.000 0.965 142 S CB -0.483 62.713 63.200 -0.006 0.000 0.798 142 S HN 0.461 nan 8.310 nan 0.000 0.488 143 T N 2.283 116.861 114.554 0.041 0.000 2.737 143 T HA -0.032 4.297 4.350 -0.034 0.000 0.265 143 T C 1.765 176.654 174.700 0.315 0.000 1.038 143 T CA 1.577 63.744 62.100 0.111 0.000 1.144 143 T CB -0.294 68.630 68.868 0.093 0.000 0.866 143 T HN 0.522 nan 8.240 nan 0.000 0.434 144 K N 1.093 121.657 120.400 0.273 0.000 2.057 144 K HA -0.135 4.165 4.320 -0.034 0.000 0.207 144 K C 2.723 179.361 176.600 0.062 0.000 1.049 144 K CA 1.672 58.140 56.287 0.301 0.000 0.931 144 K CB -0.194 32.433 32.500 0.211 0.000 0.714 144 K HN 0.442 nan 8.250 nan 0.000 0.440 145 E N 0.786 120.992 120.200 0.011 0.000 2.118 145 E HA -0.230 4.099 4.350 -0.034 0.000 0.195 145 E C 1.596 178.119 176.600 -0.129 0.000 0.992 145 E CA 1.505 57.846 56.400 -0.098 0.000 0.804 145 E CB -1.066 28.621 29.700 -0.022 0.000 0.741 145 E HN 0.514 nan 8.360 nan 0.000 0.458 146 F N 0.239 120.074 119.950 -0.191 0.000 2.069 146 F HA -0.089 4.418 4.527 -0.035 0.000 0.298 146 F C 2.106 177.676 175.800 -0.383 0.000 1.113 146 F CA 2.150 59.964 58.000 -0.311 0.000 1.214 146 F CB -0.335 38.409 39.000 -0.427 0.000 0.978 146 F HN 0.188 nan 8.300 nan 0.000 0.474 147 F N 0.527 120.396 119.950 -0.134 0.000 2.186 147 F HA -0.069 4.437 4.527 -0.035 0.000 0.299 147 F C 2.693 178.143 175.800 -0.583 0.000 1.090 147 F CA 1.709 59.606 58.000 -0.172 0.000 1.307 147 F CB -0.839 38.347 39.000 0.310 0.000 1.019 147 F HN -0.102 nan 8.300 nan 0.000 0.489 148 R N 0.294 120.214 120.500 -0.968 0.000 2.096 148 R HA -0.107 4.212 4.340 -0.034 0.000 0.235 148 R C 1.952 177.856 176.300 -0.659 0.000 1.127 148 R CA 1.243 56.439 56.100 -1.507 0.000 0.968 148 R CB 0.050 29.616 30.300 -1.224 0.000 0.861 148 R HN 0.016 nan 8.270 nan 0.000 0.440 149 R N -0.049 120.177 120.500 -0.456 0.000 2.265 149 R HA 0.131 4.450 4.340 -0.034 0.000 0.194 149 R C 0.700 176.835 176.300 -0.275 0.000 0.931 149 R CA 0.177 56.101 56.100 -0.295 0.000 1.032 149 R CB -0.233 29.929 30.300 -0.231 0.000 0.980 149 R HN 0.037 nan 8.270 nan 0.000 0.497 150 S N 1.469 116.930 115.700 -0.399 0.000 2.546 150 S HA 0.171 4.620 4.470 -0.034 0.000 0.290 150 S C 1.114 175.643 174.600 -0.118 0.000 1.290 150 S CA 0.626 58.619 58.200 -0.344 0.000 1.069 150 S CB 0.814 63.701 63.200 -0.523 0.000 0.846 150 S HN 0.422 nan 8.310 nan 0.000 0.495 151 K N 3.566 123.919 120.400 -0.078 0.000 2.358 151 K HA 0.298 4.597 4.320 -0.034 0.000 0.197 151 K C 0.636 177.229 176.600 -0.012 0.000 1.025 151 K CA 0.417 56.689 56.287 -0.026 0.000 1.104 151 K CB -0.300 32.183 32.500 -0.028 0.000 0.855 151 K HN 0.804 nan 8.250 nan 0.000 0.531 152 I N 1.400 121.965 120.570 -0.009 0.000 2.533 152 I HA 0.498 4.648 4.170 -0.034 0.000 0.284 152 I C 1.772 177.843 176.117 -0.076 0.000 1.109 152 I CA -0.348 60.922 61.300 -0.050 0.000 1.412 152 I CB -0.184 37.780 38.000 -0.060 0.000 1.396 152 I HN 0.621 nan 8.210 nan 0.000 0.543 153 A N 6.632 129.399 122.820 -0.089 0.000 1.882 153 A HA -0.207 4.093 4.320 -0.034 0.000 0.220 153 A C 2.145 179.696 177.584 -0.056 0.000 1.253 153 A CA 2.804 54.805 52.037 -0.060 0.000 0.664 153 A CB -1.391 nan 19.000 nan 0.000 0.838 153 A HN 1.117 nan 8.150 nan 0.000 0.460 154 V N -1.106 118.696 119.914 -0.187 0.000 2.332 154 V HA -0.263 3.836 4.120 -0.034 0.000 0.248 154 V C 2.402 178.541 176.094 0.076 0.000 1.055 154 V CA 2.317 64.529 62.300 -0.146 0.000 1.038 154 V CB -1.056 30.573 31.823 -0.324 0.000 0.651 154 V HN 0.553 nan 8.190 nan 0.000 0.450 155 F N 1.244 121.309 119.950 0.192 0.000 2.186 155 F HA -0.025 4.482 4.527 -0.033 0.000 0.299 155 F C 2.546 178.564 175.800 0.364 0.000 1.090 155 F CA 0.801 58.995 58.000 0.324 0.000 1.307 155 F CB -1.688 37.363 39.000 0.085 0.000 1.019 155 F HN 0.362 nan 8.300 nan 0.000 0.489 156 D N 0.296 120.913 120.400 0.362 0.000 2.144 156 D HA -0.178 4.441 4.640 -0.034 0.000 0.200 156 D C 2.151 178.660 176.300 0.348 0.000 0.978 156 D CA 1.492 55.687 54.000 0.325 0.000 0.833 156 D CB -0.670 40.238 40.800 0.181 0.000 0.961 156 D HN 0.345 nan 8.370 nan 0.000 0.470 157 K N -0.974 119.591 120.400 0.276 0.000 2.097 157 K HA -0.045 4.254 4.320 -0.034 0.000 0.205 157 K C 2.363 179.162 176.600 0.331 0.000 1.050 157 K CA 1.102 57.533 56.287 0.241 0.000 0.938 157 K CB -0.203 32.397 32.500 0.166 0.000 0.718 157 K HN 0.368 nan 8.250 nan 0.000 0.442 158 M N -0.421 119.441 119.600 0.437 0.000 2.175 158 M HA -0.185 4.275 4.480 -0.034 0.000 0.264 158 M C 2.034 178.626 176.300 0.487 0.000 1.063 158 M CA 1.451 57.076 55.300 0.541 0.000 1.119 158 M CB -0.397 32.563 32.600 0.600 0.000 1.377 158 M HN 0.408 nan 8.290 nan 0.000 0.415 159 W N 1.136 122.649 121.300 0.355 0.000 2.355 159 W HA -0.190 4.450 4.660 -0.034 0.000 0.309 159 W C 1.699 178.334 176.519 0.193 0.000 1.206 159 W CA 1.750 59.265 57.345 0.284 0.000 1.284 159 W CB -0.295 29.344 29.460 0.298 0.000 1.145 159 W HN 0.149 nan 8.180 nan 0.000 0.502 160 T N 0.383 114.985 114.554 0.080 0.000 2.759 160 T HA -0.313 4.016 4.350 -0.034 0.000 0.269 160 T C 1.302 175.914 174.700 -0.148 0.000 1.042 160 T CA 1.971 64.022 62.100 -0.081 0.000 1.140 160 T CB -0.891 68.019 68.868 0.069 0.000 0.864 160 T HN 0.382 nan 8.240 nan 0.000 0.455 161 Y N 1.708 121.935 120.300 -0.122 0.000 2.114 161 Y HA -0.138 4.391 4.550 -0.035 0.000 0.284 161 Y C 2.304 177.995 175.900 -0.349 0.000 1.143 161 Y CA 1.357 59.346 58.100 -0.185 0.000 1.135 161 Y CB -0.493 37.890 38.460 -0.129 0.000 0.980 161 Y HN 0.095 nan 8.280 nan 0.000 0.499 162 M N 0.057 119.310 119.600 -0.577 0.000 2.080 162 M HA -0.263 4.196 4.480 -0.034 0.000 0.260 162 M C 2.334 178.219 176.300 -0.691 0.000 1.068 162 M CA 2.016 56.852 55.300 -0.773 0.000 1.109 162 M CB -0.427 31.890 32.600 -0.472 0.000 1.342 162 M HN 0.206 nan 8.290 nan 0.000 0.405 163 R N -0.018 120.080 120.500 -0.670 0.000 2.127 163 R HA -0.115 4.205 4.340 -0.034 0.000 0.238 163 R C 2.268 178.367 176.300 -0.334 0.000 1.134 163 R CA 1.829 57.645 56.100 -0.473 0.000 0.975 163 R CB -0.319 29.633 30.300 -0.580 0.000 0.865 163 R HN 0.483 nan 8.270 nan 0.000 0.447 164 S N -0.617 114.844 115.700 -0.398 0.000 2.535 164 S HA 0.249 4.699 4.470 -0.034 0.000 0.214 164 S C 0.722 175.105 174.600 -0.361 0.000 0.980 164 S CA -0.225 57.792 58.200 -0.305 0.000 0.907 164 S CB 0.555 63.618 63.200 -0.228 0.000 0.790 164 S HN 0.232 nan 8.310 nan 0.000 0.510 165 A N 1.657 124.127 122.820 -0.584 0.000 2.462 165 A HA 0.494 4.794 4.320 -0.034 0.000 0.243 165 A C 0.117 177.511 177.584 -0.317 0.000 1.076 165 A CA -0.179 51.519 52.037 -0.566 0.000 0.773 165 A CB 0.168 18.590 19.000 -0.963 0.000 1.010 165 A HN 0.568 nan 8.150 nan 0.000 0.493 166 E N 2.143 122.220 120.200 -0.204 0.000 2.256 166 E HA 0.453 4.783 4.350 -0.034 0.000 0.268 166 E C -2.276 174.271 176.600 -0.088 0.000 0.877 166 E CA -1.595 54.729 56.400 -0.127 0.000 0.757 166 E CB 1.492 31.137 29.700 -0.092 0.000 1.183 166 E HN 0.749 nan 8.360 nan 0.000 0.418 167 P HA 0.048 nan 4.420 nan 0.000 0.275 167 P C -0.072 177.162 177.300 -0.109 0.000 1.266 167 P CA -0.540 62.513 63.100 -0.079 0.000 0.793 167 P CB 0.693 32.355 31.700 -0.063 0.000 1.074 168 S N -0.616 115.032 115.700 -0.086 0.000 2.593 168 S HA -0.008 4.441 4.470 -0.034 0.000 0.300 168 S C 1.151 175.659 174.600 -0.153 0.000 1.267 168 S CA -0.186 57.960 58.200 -0.090 0.000 1.065 168 S CB -0.320 62.897 63.200 0.027 0.000 0.807 168 S HN 0.349 nan 8.310 nan 0.000 0.499 169 V N 3.543 123.259 119.914 -0.330 0.000 3.647 169 V HA 0.435 4.534 4.120 -0.034 0.000 0.279 169 V C 0.097 176.045 176.094 -0.243 0.000 1.314 169 V CA -0.184 61.964 62.300 -0.253 0.000 1.125 169 V CB -1.119 30.510 31.823 -0.324 0.000 0.907 169 V HN 0.608 nan 8.190 nan 0.000 0.434 170 F N 1.700 121.696 119.950 0.077 0.000 2.379 170 F HA 0.706 5.213 4.527 -0.034 0.000 0.332 170 F C 0.297 176.143 175.800 0.076 0.000 1.096 170 F CA -0.855 57.218 58.000 0.121 0.000 1.105 170 F CB 1.600 40.663 39.000 0.105 0.000 1.189 170 F HN 0.034 nan 8.300 nan 0.000 0.515 171 V N -0.632 119.464 119.914 0.302 0.000 2.864 171 V HA 0.806 4.905 4.120 -0.034 0.000 0.314 171 V C 0.490 176.693 176.094 0.181 0.000 1.073 171 V CA -0.859 61.531 62.300 0.149 0.000 0.956 171 V CB 1.088 32.928 31.823 0.029 0.000 1.023 171 V HN 0.817 nan 8.190 nan 0.000 0.435 172 R N 1.181 121.752 120.500 0.118 0.000 2.153 172 R HA 0.346 4.666 4.340 -0.034 0.000 0.218 172 R C 1.127 177.513 176.300 0.144 0.000 1.072 172 R CA 1.610 57.781 56.100 0.119 0.000 0.990 172 R CB -1.037 29.308 30.300 0.075 0.000 0.889 172 R HN 1.334 nan 8.270 nan 0.000 0.452 173 T N -6.180 108.458 114.554 0.140 0.000 2.841 173 T HA 0.334 4.664 4.350 -0.034 0.000 0.296 173 T C 0.844 175.668 174.700 0.206 0.000 1.166 173 T CA 0.190 62.396 62.100 0.176 0.000 1.007 173 T CB 1.587 70.528 68.868 0.120 0.000 1.253 173 T HN -0.013 nan 8.240 nan 0.000 0.511 174 T N 1.084 115.804 114.554 0.277 0.000 2.746 174 T HA -0.019 4.311 4.350 -0.034 0.000 0.267 174 T C 2.377 177.203 174.700 0.210 0.000 1.039 174 T CA 1.679 63.988 62.100 0.347 0.000 1.142 174 T CB -0.834 68.237 68.868 0.339 0.000 0.866 174 T HN 0.842 nan 8.240 nan 0.000 0.444 175 A N 1.439 124.347 122.820 0.147 0.000 1.883 175 A HA -0.185 4.115 4.320 -0.034 0.000 0.217 175 A C 2.230 179.830 177.584 0.027 0.000 1.186 175 A CA 2.012 54.105 52.037 0.092 0.000 0.624 175 A CB -0.690 18.357 19.000 0.077 0.000 0.822 175 A HN 0.611 nan 8.150 nan 0.000 0.444 176 E N -0.660 119.542 120.200 0.003 0.000 2.058 176 E HA -0.141 4.189 4.350 -0.034 0.000 0.194 176 E C 2.103 178.597 176.600 -0.178 0.000 0.997 176 E CA 1.111 57.474 56.400 -0.061 0.000 0.801 176 E CB -0.440 29.237 29.700 -0.038 0.000 0.746 176 E HN 0.523 nan 8.360 nan 0.000 0.450 177 G N 0.476 109.085 108.800 -0.318 0.000 2.446 177 G HA2 -0.244 3.696 3.960 -0.034 0.000 0.217 177 G HA3 -0.244 3.696 3.960 -0.034 0.000 0.217 177 G C 1.653 176.256 174.900 -0.496 0.000 1.168 177 G CA 1.044 45.632 45.100 -0.853 0.000 0.771 177 G HN 0.245 nan 8.290 nan 0.000 0.551 178 V N 1.480 121.294 119.914 -0.166 0.000 2.427 178 V HA -0.087 4.013 4.120 -0.034 0.000 0.248 178 V C 3.285 179.398 176.094 0.032 0.000 1.051 178 V CA 1.886 64.224 62.300 0.064 0.000 1.048 178 V CB -0.754 31.161 31.823 0.154 0.000 0.666 178 V HN 0.479 nan 8.190 nan 0.000 0.456 179 A N 0.050 122.862 122.820 -0.014 0.000 1.930 179 A HA -0.229 4.070 4.320 -0.034 0.000 0.217 179 A C 2.405 179.966 177.584 -0.037 0.000 1.175 179 A CA 1.914 53.943 52.037 -0.014 0.000 0.627 179 A CB -0.521 18.464 19.000 -0.024 0.000 0.815 179 A HN 0.482 nan 8.150 nan 0.000 0.443 180 R N -0.451 119.987 120.500 -0.104 0.000 2.081 180 R HA -0.086 4.233 4.340 -0.034 0.000 0.235 180 R C 1.924 178.228 176.300 0.007 0.000 1.131 180 R CA 1.666 57.662 56.100 -0.173 0.000 0.960 180 R CB -0.399 29.603 30.300 -0.497 0.000 0.856 180 R HN 0.286 nan 8.270 nan 0.000 0.436 181 V N 1.007 121.017 119.914 0.160 0.000 2.287 181 V HA -0.254 3.846 4.120 -0.034 0.000 0.248 181 V C 2.353 178.528 176.094 0.134 0.000 1.053 181 V CA 2.028 64.478 62.300 0.249 0.000 1.027 181 V CB -0.469 31.498 31.823 0.241 0.000 0.646 181 V HN 0.388 nan 8.190 nan 0.000 0.447 182 R N 0.245 120.797 120.500 0.087 0.000 2.148 182 R HA -0.084 4.236 4.340 -0.034 0.000 0.227 182 R C 2.264 178.590 176.300 0.043 0.000 1.103 182 R CA 1.602 57.739 56.100 0.061 0.000 0.983 182 R CB -0.282 30.048 30.300 0.049 0.000 0.874 182 R HN 0.560 nan 8.270 nan 0.000 0.451 183 K N 0.045 120.462 120.400 0.028 0.000 2.358 183 K HA 0.152 4.451 4.320 -0.034 0.000 0.197 183 K C 1.338 177.948 176.600 0.017 0.000 1.025 183 K CA 0.389 56.684 56.287 0.014 0.000 1.104 183 K CB 0.432 32.928 32.500 -0.008 0.000 0.855 183 K HN 0.016 nan 8.250 nan 0.000 0.531 184 S N 1.210 116.934 115.700 0.040 0.000 2.634 184 S HA 0.122 4.571 4.470 -0.034 0.000 0.221 184 S C -0.069 174.568 174.600 0.062 0.000 0.952 184 S CA -0.098 58.134 58.200 0.054 0.000 0.930 184 S CB -0.280 62.981 63.200 0.101 0.000 0.780 184 S HN 0.627 nan 8.310 nan 0.000 0.498 185 K N 0.724 121.155 120.400 0.052 0.000 3.071 185 K HA -0.230 4.069 4.320 -0.034 0.000 0.262 185 K C 0.873 177.504 176.600 0.052 0.000 0.977 185 K CA 0.269 56.583 56.287 0.045 0.000 0.721 185 K CB -2.237 30.282 32.500 0.033 0.000 1.293 185 K HN 0.584 nan 8.250 nan 0.000 0.475 186 G N -0.236 108.604 108.800 0.066 0.000 2.179 186 G HA2 -0.330 3.610 3.960 -0.034 0.000 0.260 186 G HA3 -0.330 3.610 3.960 -0.034 0.000 0.260 186 G C 0.562 175.506 174.900 0.075 0.000 0.977 186 G CA 0.540 45.678 45.100 0.063 0.000 0.641 186 G HN 0.251 nan 8.290 nan 0.000 0.533 187 K N -0.713 119.746 120.400 0.099 0.000 2.410 187 K HA 0.315 4.615 4.320 -0.034 0.000 0.200 187 K C -0.262 176.456 176.600 0.197 0.000 1.023 187 K CA -0.223 56.133 56.287 0.115 0.000 1.149 187 K CB 0.327 32.884 32.500 0.094 0.000 0.859 187 K HN 0.558 nan 8.250 nan 0.000 0.514 188 Y N 0.266 120.599 120.300 0.054 0.000 2.396 188 Y HA 0.480 5.009 4.550 -0.035 0.000 0.332 188 Y C -1.440 174.520 175.900 0.100 0.000 1.034 188 Y CA -1.397 56.746 58.100 0.072 0.000 1.057 188 Y CB 1.503 39.987 38.460 0.039 0.000 1.220 188 Y HN -0.007 nan 8.280 nan 0.000 0.440 189 A N 5.202 127.733 122.820 -0.483 0.000 2.337 189 A HA 0.640 4.939 4.320 -0.034 0.000 0.329 189 A C -2.367 174.932 177.584 -0.474 0.000 1.146 189 A CA -0.549 51.311 52.037 -0.296 0.000 0.800 189 A CB 0.755 19.667 19.000 -0.147 0.000 1.220 189 A HN 0.670 nan 8.150 nan 0.000 0.472 190 Y N 2.206 122.335 120.300 -0.285 0.000 2.341 190 Y HA 0.583 5.112 4.550 -0.035 0.000 0.338 190 Y C -1.066 174.829 175.900 -0.009 0.000 0.965 190 Y CA -1.393 56.630 58.100 -0.129 0.000 1.108 190 Y CB 1.357 39.874 38.460 0.095 0.000 1.180 190 Y HN 0.545 nan 8.280 nan 0.000 0.458 191 L N 8.388 129.522 121.223 -0.149 0.000 2.268 191 L HA 0.483 4.802 4.340 -0.034 0.000 0.289 191 L C -0.539 176.053 176.870 -0.463 0.000 1.064 191 L CA -0.278 54.449 54.840 -0.189 0.000 0.824 191 L CB 0.183 42.259 42.059 0.029 0.000 1.202 191 L HN 0.650 nan 8.230 nan 0.000 0.433 192 L N -0.155 120.803 121.223 -0.443 0.000 2.397 192 L HA 0.669 4.988 4.340 -0.034 0.000 0.251 192 L C -0.719 176.043 176.870 -0.181 0.000 1.064 192 L CA -1.122 53.483 54.840 -0.391 0.000 0.859 192 L CB 1.777 43.526 42.059 -0.517 0.000 1.468 192 L HN 0.287 nan 8.230 nan 0.000 0.411 193 E N 0.487 120.619 120.200 -0.112 0.000 2.383 193 E HA 0.093 4.422 4.350 -0.034 0.000 0.264 193 E C 0.895 177.493 176.600 -0.005 0.000 1.050 193 E CA 0.381 56.737 56.400 -0.072 0.000 0.896 193 E CB 1.383 31.066 29.700 -0.029 0.000 0.982 193 E HN 0.774 nan 8.360 nan 0.000 0.424 194 S N 1.710 117.387 115.700 -0.038 0.000 2.380 194 S HA -0.295 4.154 4.470 -0.034 0.000 0.229 194 S C 2.011 176.670 174.600 0.099 0.000 1.043 194 S CA 2.005 60.208 58.200 0.006 0.000 1.038 194 S CB -1.050 62.120 63.200 -0.050 0.000 0.872 194 S HN 0.761 nan 8.310 nan 0.000 0.456 195 T N 0.959 115.580 114.554 0.111 0.000 2.635 195 T HA -0.132 4.197 4.350 -0.034 0.000 0.267 195 T C 1.900 176.917 174.700 0.528 0.000 1.040 195 T CA 1.711 63.975 62.100 0.272 0.000 1.156 195 T CB -0.612 68.474 68.868 0.364 0.000 0.863 195 T HN 0.249 nan 8.240 nan 0.000 0.430 196 M N 1.727 121.577 119.600 0.417 0.000 2.132 196 M HA 0.042 4.502 4.480 -0.034 0.000 0.263 196 M C 2.395 178.890 176.300 0.325 0.000 1.065 196 M CA 1.127 56.657 55.300 0.384 0.000 1.122 196 M CB -1.686 31.088 32.600 0.291 0.000 1.365 196 M HN 0.309 nan 8.290 nan 0.000 0.411 197 N N 1.022 119.859 118.700 0.228 0.000 2.069 197 N HA -0.175 4.545 4.740 -0.034 0.000 0.191 197 N C 1.535 177.165 175.510 0.201 0.000 1.031 197 N CA 1.614 54.770 53.050 0.176 0.000 0.852 197 N CB -0.079 38.468 38.487 0.101 0.000 1.018 197 N HN 0.461 nan 8.380 nan 0.000 0.423 198 E N -1.205 119.142 120.200 0.245 0.000 2.106 198 E HA -0.205 4.124 4.350 -0.034 0.000 0.192 198 E C 1.734 178.513 176.600 0.299 0.000 0.984 198 E CA 0.862 57.420 56.400 0.264 0.000 0.806 198 E CB -0.264 29.611 29.700 0.293 0.000 0.750 198 E HN 0.455 nan 8.360 nan 0.000 0.458 199 Y N 1.540 121.987 120.300 0.246 0.000 2.114 199 Y HA -0.228 4.303 4.550 -0.033 0.000 0.284 199 Y C 1.992 177.906 175.900 0.023 0.000 1.143 199 Y CA 1.578 59.700 58.100 0.037 0.000 1.135 199 Y CB -0.239 38.122 38.460 -0.165 0.000 0.980 199 Y HN -0.073 nan 8.280 nan 0.000 0.499 200 I N 0.346 120.958 120.570 0.069 0.000 2.264 200 I HA -0.307 3.843 4.170 -0.034 0.000 0.248 200 I C 2.509 178.606 176.117 -0.034 0.000 1.111 200 I CA 1.891 63.186 61.300 -0.008 0.000 1.382 200 I CB -0.531 37.557 38.000 0.146 0.000 1.060 200 I HN 0.371 nan 8.210 nan 0.000 0.418 201 E N 0.738 120.956 120.200 0.031 0.000 2.118 201 E HA -0.256 4.074 4.350 -0.034 0.000 0.195 201 E C 1.681 178.280 176.600 -0.000 0.000 0.992 201 E CA 1.128 57.550 56.400 0.036 0.000 0.804 201 E CB 0.170 29.915 29.700 0.075 0.000 0.741 201 E HN 0.420 nan 8.360 nan 0.000 0.458 202 Q N 0.292 120.071 119.800 -0.036 0.000 2.365 202 Q HA 0.099 4.419 4.340 -0.034 0.000 0.203 202 Q C -0.139 175.789 176.000 -0.119 0.000 0.929 202 Q CA 0.316 56.092 55.803 -0.045 0.000 0.948 202 Q CB 0.500 29.239 28.738 0.001 0.000 1.043 202 Q HN 0.111 nan 8.270 nan 0.000 0.505 203 R N 0.558 120.958 120.500 -0.167 0.000 2.664 203 R HA 0.421 4.740 4.340 -0.034 0.000 0.286 203 R C -0.008 176.243 176.300 -0.082 0.000 0.967 203 R CA -0.740 55.254 56.100 -0.177 0.000 0.933 203 R CB 1.350 31.469 30.300 -0.303 0.000 1.146 203 R HN -0.059 nan 8.270 nan 0.000 0.468 204 K N 2.257 122.624 120.400 -0.055 0.000 2.319 204 K HA 0.079 4.378 4.320 -0.034 0.000 0.265 204 K C -1.300 175.292 176.600 -0.012 0.000 1.000 204 K CA -0.921 55.352 56.287 -0.023 0.000 0.943 204 K CB 0.415 32.907 32.500 -0.013 0.000 0.950 204 K HN 0.336 nan 8.250 nan 0.000 0.485 205 P HA 0.031 nan 4.420 nan 0.000 0.258 205 P C -0.740 176.565 177.300 0.008 0.000 1.319 205 P CA 0.048 63.152 63.100 0.007 0.000 0.785 205 P CB -0.522 31.186 31.700 0.014 0.000 1.252 206 c N 1.102 119.704 118.600 0.004 0.000 4.028 206 c HA -0.125 4.424 4.570 -0.034 0.000 0.300 206 c C 1.049 175.150 174.090 0.019 0.000 1.399 206 c CA 0.894 57.228 56.329 0.008 0.000 2.051 206 c CB -3.182 39.332 42.510 0.006 0.000 1.318 206 c HN 0.526 nan 8.230 nan 0.000 0.696 207 D N -0.588 119.828 120.400 0.026 0.000 2.440 207 D HA 0.190 4.809 4.640 -0.034 0.000 0.216 207 D C 0.534 176.861 176.300 0.044 0.000 1.150 207 D CA 0.746 54.765 54.000 0.033 0.000 0.832 207 D CB 0.077 40.897 40.800 0.033 0.000 0.992 207 D HN 0.711 nan 8.370 nan 0.000 0.502 208 T N -1.987 112.596 114.554 0.048 0.000 2.907 208 T HA 0.758 5.087 4.350 -0.034 0.000 0.290 208 T C -0.116 174.617 174.700 0.056 0.000 1.066 208 T CA -0.954 61.184 62.100 0.063 0.000 1.012 208 T CB 2.373 71.292 68.868 0.085 0.000 1.184 208 T HN 0.257 nan 8.240 nan 0.000 0.522 209 M N -0.436 119.200 119.600 0.061 0.000 2.562 209 M HA 0.561 5.020 4.480 -0.034 0.000 0.281 209 M C -1.635 174.697 176.300 0.053 0.000 1.195 209 M CA -1.033 54.300 55.300 0.054 0.000 0.888 209 M CB 2.157 34.782 32.600 0.041 0.000 1.731 209 M HN 0.715 nan 8.290 nan 0.000 0.493 210 K N 2.394 122.825 120.400 0.052 0.000 2.205 210 K HA 0.676 4.975 4.320 -0.034 0.000 0.279 210 K C -1.078 175.538 176.600 0.027 0.000 1.027 210 K CA -0.613 55.699 56.287 0.042 0.000 0.932 210 K CB 1.189 33.718 32.500 0.049 0.000 1.032 210 K HN 0.703 nan 8.250 nan 0.000 0.466 211 V N 0.403 120.326 119.914 0.015 0.000 2.914 211 V HA 0.851 4.951 4.120 -0.034 0.000 0.314 211 V C 0.138 176.234 176.094 0.002 0.000 1.084 211 V CA -0.103 62.201 62.300 0.007 0.000 0.963 211 V CB 0.814 32.636 31.823 -0.000 0.000 1.025 211 V HN 1.083 nan 8.190 nan 0.000 0.432 212 G N 1.631 110.432 108.800 0.002 0.000 2.880 212 G HA2 0.313 4.252 3.960 -0.034 0.000 0.617 212 G HA3 0.313 4.252 3.960 -0.034 0.000 0.617 212 G C 0.254 175.156 174.900 0.003 0.000 1.493 212 G CA -0.065 45.038 45.100 0.004 0.000 0.916 212 G HN 2.086 nan 8.290 nan 0.000 0.553 213 G N -0.203 108.600 108.800 0.005 0.000 2.588 213 G HA2 0.519 4.458 3.960 -0.034 0.000 0.281 213 G HA3 0.519 4.458 3.960 -0.034 0.000 0.281 213 G C 0.217 175.108 174.900 -0.014 0.000 1.236 213 G CA -0.187 44.910 45.100 -0.005 0.000 0.969 213 G HN 0.885 nan 8.290 nan 0.000 0.504 214 N N -0.713 117.963 118.700 -0.041 0.000 2.479 214 N HA 0.081 4.801 4.740 -0.034 0.000 0.257 214 N C 1.106 176.569 175.510 -0.078 0.000 1.232 214 N CA -0.550 52.451 53.050 -0.082 0.000 0.920 214 N CB 1.475 39.893 38.487 -0.115 0.000 1.105 214 N HN 0.140 nan 8.380 nan 0.000 0.444 215 L N 0.492 121.624 121.223 -0.151 0.000 2.313 215 L HA 0.020 4.339 4.340 -0.034 0.000 0.214 215 L C 0.585 177.335 176.870 -0.199 0.000 1.119 215 L CA 1.274 56.021 54.840 -0.155 0.000 0.809 215 L CB -0.641 41.150 42.059 -0.447 0.000 0.933 215 L HN 0.677 nan 8.230 nan 0.000 0.449 216 D N -3.976 116.247 120.400 -0.295 0.000 2.677 216 D HA 0.387 5.007 4.640 -0.034 0.000 0.298 216 D C -0.889 175.284 176.300 -0.212 0.000 1.250 216 D CA -0.719 53.137 54.000 -0.240 0.000 0.888 216 D CB 1.068 41.644 40.800 -0.374 0.000 1.397 216 D HN -0.263 nan 8.370 nan 0.000 0.461 217 S N -0.779 114.816 115.700 -0.175 0.000 2.707 217 S HA 0.643 5.092 4.470 -0.034 0.000 0.303 217 S C -0.548 173.938 174.600 -0.190 0.000 1.132 217 S CA -0.936 57.160 58.200 -0.175 0.000 1.046 217 S CB 1.026 64.150 63.200 -0.127 0.000 1.004 217 S HN 0.630 nan 8.310 nan 0.000 0.483 218 K N 1.100 121.353 120.400 -0.244 0.000 2.308 218 K HA 0.879 5.178 4.320 -0.034 0.000 0.268 218 K C -0.436 175.959 176.600 -0.342 0.000 0.992 218 K CA -1.255 54.876 56.287 -0.261 0.000 0.836 218 K CB 0.888 33.234 32.500 -0.257 0.000 1.507 218 K HN 0.584 nan 8.250 nan 0.000 0.394 219 G N -0.409 108.166 108.800 -0.374 0.000 2.684 219 G HA2 0.552 4.491 3.960 -0.034 0.000 0.290 219 G HA3 0.552 4.491 3.960 -0.034 0.000 0.290 219 G C -1.961 172.662 174.900 -0.462 0.000 1.425 219 G CA -0.631 44.177 45.100 -0.485 0.000 0.822 219 G HN 0.288 nan 8.290 nan 0.000 0.482 220 Y N -0.413 119.543 120.300 -0.574 0.000 2.352 220 Y HA 0.712 5.242 4.550 -0.034 0.000 0.326 220 Y C 0.909 176.365 175.900 -0.739 0.000 1.166 220 Y CA -0.892 56.807 58.100 -0.668 0.000 1.182 220 Y CB 1.994 39.919 38.460 -0.891 0.000 1.216 220 Y HN 0.735 nan 8.280 nan 0.000 0.474 221 G N 1.747 110.523 108.800 -0.040 0.000 2.619 221 G HA2 0.619 4.558 3.960 -0.034 0.000 0.296 221 G HA3 0.619 4.558 3.960 -0.034 0.000 0.296 221 G C -1.450 173.821 174.900 0.618 0.000 1.334 221 G CA -0.951 44.322 45.100 0.287 0.000 0.934 221 G HN 0.544 nan 8.290 nan 0.000 0.476 222 I N 1.289 122.180 120.570 0.534 0.000 2.441 222 I HA 0.432 4.582 4.170 -0.034 0.000 0.287 222 I C 0.763 176.974 176.117 0.155 0.000 1.049 222 I CA -0.245 61.241 61.300 0.311 0.000 1.381 222 I CB 1.484 39.594 38.000 0.183 0.000 1.409 222 I HN 0.520 nan 8.210 nan 0.000 0.523 223 A N 5.027 127.833 122.820 -0.023 0.000 2.324 223 A HA 0.844 5.143 4.320 -0.034 0.000 0.330 223 A C -0.147 177.295 177.584 -0.236 0.000 1.165 223 A CA -0.398 51.451 52.037 -0.314 0.000 0.813 223 A CB 1.188 19.820 19.000 -0.614 0.000 1.197 223 A HN 0.724 nan 8.150 nan 0.000 0.484 224 T N -0.401 113.995 114.554 -0.263 0.000 2.896 224 T HA 0.732 5.062 4.350 -0.034 0.000 0.297 224 T C -3.198 171.364 174.700 -0.230 0.000 1.108 224 T CA -2.093 59.886 62.100 -0.202 0.000 1.004 224 T CB 1.443 70.226 68.868 -0.142 0.000 1.159 224 T HN 0.292 nan 8.240 nan 0.000 0.499 225 P HA 0.208 nan 4.420 nan 0.000 0.266 225 P C -0.369 176.828 177.300 -0.172 0.000 1.195 225 P CA -0.401 62.581 63.100 -0.196 0.000 0.768 225 P CB 0.348 31.956 31.700 -0.154 0.000 0.838 226 K N 2.174 122.466 120.400 -0.180 0.000 2.511 226 K HA 0.180 4.480 4.320 -0.034 0.000 0.280 226 K C 1.310 177.850 176.600 -0.099 0.000 1.008 226 K CA 1.392 57.596 56.287 -0.139 0.000 1.050 226 K CB -0.721 31.698 32.500 -0.135 0.000 0.889 226 K HN 0.754 nan 8.250 nan 0.000 0.484 227 G N 2.052 110.805 108.800 -0.079 0.000 2.184 227 G HA2 -0.323 3.617 3.960 -0.034 0.000 0.264 227 G HA3 -0.323 3.617 3.960 -0.034 0.000 0.264 227 G C 0.145 175.011 174.900 -0.057 0.000 0.975 227 G CA 0.507 45.572 45.100 -0.058 0.000 0.642 227 G HN 0.726 nan 8.290 nan 0.000 0.536 228 S N 0.328 115.984 115.700 -0.073 0.000 2.560 228 S HA 0.448 4.897 4.470 -0.034 0.000 0.284 228 S C 1.962 176.529 174.600 -0.055 0.000 1.327 228 S CA 0.907 59.064 58.200 -0.071 0.000 1.055 228 S CB 0.851 63.995 63.200 -0.094 0.000 0.868 228 S HN 1.475 nan 8.310 nan 0.000 0.506 229 S N 4.786 120.458 115.700 -0.047 0.000 2.474 229 S HA -0.008 4.442 4.470 -0.034 0.000 0.235 229 S C 1.699 176.283 174.600 -0.027 0.000 0.997 229 S CA 0.386 58.568 58.200 -0.030 0.000 0.949 229 S CB -0.445 62.741 63.200 -0.024 0.000 0.766 229 S HN 0.735 nan 8.310 nan 0.000 0.517 230 L N 1.193 122.387 121.223 -0.048 0.000 2.217 230 L HA 0.057 4.376 4.340 -0.034 0.000 0.211 230 L C 2.766 179.625 176.870 -0.017 0.000 1.107 230 L CA 0.846 55.659 54.840 -0.045 0.000 0.783 230 L CB -1.096 40.896 42.059 -0.112 0.000 0.919 230 L HN 0.535 nan 8.230 nan 0.000 0.442 231 G N 0.406 109.189 108.800 -0.028 0.000 2.514 231 G HA2 -0.425 3.515 3.960 -0.034 0.000 0.217 231 G HA3 -0.425 3.515 3.960 -0.034 0.000 0.217 231 G C 1.269 176.176 174.900 0.012 0.000 1.198 231 G CA 1.320 46.412 45.100 -0.013 0.000 0.780 231 G HN 0.413 nan 8.290 nan 0.000 0.565 232 N N 1.193 119.899 118.700 0.011 0.000 2.036 232 N HA -0.077 4.642 4.740 -0.034 0.000 0.195 232 N C 2.405 177.935 175.510 0.034 0.000 1.037 232 N CA 2.343 55.406 53.050 0.021 0.000 0.855 232 N CB -0.533 37.964 38.487 0.016 0.000 1.033 232 N HN 0.295 nan 8.380 nan 0.000 0.423 233 A N -0.085 122.761 122.820 0.043 0.000 1.902 233 A HA -0.085 4.215 4.320 -0.034 0.000 0.217 233 A C 2.501 180.128 177.584 0.070 0.000 1.181 233 A CA 1.774 53.848 52.037 0.062 0.000 0.623 233 A CB -1.002 18.050 19.000 0.085 0.000 0.818 233 A HN 0.215 nan 8.150 nan 0.000 0.443 234 V N 0.768 120.728 119.914 0.076 0.000 2.343 234 V HA -0.273 3.827 4.120 -0.034 0.000 0.247 234 V C 2.452 178.581 176.094 0.059 0.000 1.051 234 V CA 2.381 64.728 62.300 0.079 0.000 1.036 234 V CB -1.100 30.767 31.823 0.074 0.000 0.654 234 V HN 0.776 nan 8.190 nan 0.000 0.451 235 N N 0.235 118.968 118.700 0.055 0.000 2.104 235 N HA -0.161 4.558 4.740 -0.034 0.000 0.190 235 N C 1.655 177.190 175.510 0.042 0.000 1.024 235 N CA 1.689 54.773 53.050 0.057 0.000 0.853 235 N CB -0.281 38.236 38.487 0.049 0.000 1.008 235 N HN 0.458 nan 8.380 nan 0.000 0.424 236 L N -0.469 120.774 121.223 0.033 0.000 2.093 236 L HA -0.023 4.296 4.340 -0.034 0.000 0.208 236 L C 2.452 179.323 176.870 0.002 0.000 1.085 236 L CA 1.024 55.878 54.840 0.022 0.000 0.755 236 L CB -0.657 41.419 42.059 0.028 0.000 0.904 236 L HN 0.235 nan 8.230 nan 0.000 0.435 237 A N -0.040 122.777 122.820 -0.004 0.000 1.902 237 A HA -0.148 4.151 4.320 -0.034 0.000 0.217 237 A C 2.351 179.869 177.584 -0.111 0.000 1.181 237 A CA 1.761 53.751 52.037 -0.078 0.000 0.623 237 A CB -0.805 18.165 19.000 -0.049 0.000 0.818 237 A HN 0.182 nan 8.150 nan 0.000 0.443 238 V N 0.210 120.107 119.914 -0.028 0.000 2.343 238 V HA -0.262 3.838 4.120 -0.034 0.000 0.247 238 V C 2.558 178.661 176.094 0.014 0.000 1.051 238 V CA 1.956 64.264 62.300 0.013 0.000 1.036 238 V CB -0.757 31.128 31.823 0.104 0.000 0.654 238 V HN 0.570 nan 8.190 nan 0.000 0.451 239 L N -0.320 120.911 121.223 0.013 0.000 2.083 239 L HA -0.195 4.124 4.340 -0.034 0.000 0.209 239 L C 2.575 179.438 176.870 -0.012 0.000 1.083 239 L CA 1.700 56.547 54.840 0.012 0.000 0.752 239 L CB -0.576 41.492 42.059 0.015 0.000 0.899 239 L HN 0.305 nan 8.230 nan 0.000 0.433 240 K N 0.921 121.295 120.400 -0.044 0.000 2.002 240 K HA -0.150 4.150 4.320 -0.034 0.000 0.209 240 K C 2.010 178.554 176.600 -0.094 0.000 1.048 240 K CA 1.480 57.727 56.287 -0.067 0.000 0.930 240 K CB -0.311 32.124 32.500 -0.108 0.000 0.714 240 K HN 0.135 nan 8.250 nan 0.000 0.438 241 L N 0.668 121.798 121.223 -0.155 0.000 2.083 241 L HA -0.183 4.136 4.340 -0.034 0.000 0.209 241 L C 2.327 179.181 176.870 -0.027 0.000 1.083 241 L CA 1.532 56.297 54.840 -0.126 0.000 0.752 241 L CB -0.697 41.271 42.059 -0.152 0.000 0.899 241 L HN 0.353 nan 8.230 nan 0.000 0.433 242 N N 0.446 119.148 118.700 0.002 0.000 2.106 242 N HA -0.205 4.514 4.740 -0.034 0.000 0.188 242 N C 1.761 177.285 175.510 0.023 0.000 1.029 242 N CA 1.462 54.533 53.050 0.036 0.000 0.848 242 N CB 0.022 38.540 38.487 0.051 0.000 1.007 242 N HN 0.249 nan 8.380 nan 0.000 0.423 243 E N -0.360 119.847 120.200 0.011 0.000 2.153 243 E HA -0.163 4.166 4.350 -0.034 0.000 0.194 243 E C 1.586 178.195 176.600 0.014 0.000 0.988 243 E CA 0.895 57.302 56.400 0.011 0.000 0.811 243 E CB -0.030 29.675 29.700 0.008 0.000 0.746 243 E HN 0.576 nan 8.360 nan 0.000 0.466 244 Q N -1.002 118.805 119.800 0.011 0.000 2.444 244 Q HA 0.050 4.369 4.340 -0.034 0.000 0.206 244 Q C 1.077 177.092 176.000 0.025 0.000 0.948 244 Q CA 0.467 56.282 55.803 0.020 0.000 0.946 244 Q CB 0.746 29.498 28.738 0.023 0.000 1.027 244 Q HN 0.398 nan 8.270 nan 0.000 0.513 245 G N 0.675 109.492 108.800 0.028 0.000 2.159 245 G HA2 -0.297 3.642 3.960 -0.034 0.000 0.256 245 G HA3 -0.297 3.642 3.960 -0.034 0.000 0.256 245 G C 0.689 175.619 174.900 0.049 0.000 0.977 245 G CA 0.342 45.465 45.100 0.039 0.000 0.652 245 G HN 0.340 nan 8.290 nan 0.000 0.531 246 L N -0.225 121.021 121.223 0.039 0.000 2.056 246 L HA 0.059 4.379 4.340 -0.034 0.000 0.207 246 L C 2.998 179.904 176.870 0.061 0.000 1.078 246 L CA 1.466 56.330 54.840 0.040 0.000 0.749 246 L CB -0.493 41.574 42.059 0.014 0.000 0.901 246 L HN 0.329 nan 8.230 nan 0.000 0.433 247 L N -0.478 120.792 121.223 0.077 0.000 2.131 247 L HA -0.217 4.102 4.340 -0.034 0.000 0.210 247 L C 2.182 179.179 176.870 0.212 0.000 1.092 247 L CA 0.958 55.891 54.840 0.154 0.000 0.759 247 L CB -0.657 41.521 42.059 0.199 0.000 0.903 247 L HN 0.336 nan 8.230 nan 0.000 0.435 248 D N 0.678 121.166 120.400 0.147 0.000 2.097 248 D HA -0.152 4.467 4.640 -0.034 0.000 0.197 248 D C 2.463 178.863 176.300 0.168 0.000 0.984 248 D CA 1.799 55.885 54.000 0.145 0.000 0.826 248 D CB 0.063 40.919 40.800 0.093 0.000 0.973 248 D HN 0.302 nan 8.370 nan 0.000 0.460 249 K N 0.900 121.379 120.400 0.133 0.000 2.097 249 K HA -0.110 4.190 4.320 -0.034 0.000 0.206 249 K C 2.151 178.852 176.600 0.169 0.000 1.049 249 K CA 0.735 57.096 56.287 0.123 0.000 0.933 249 K CB -1.050 31.497 32.500 0.078 0.000 0.717 249 K HN 0.007 nan 8.250 nan 0.000 0.442 250 L N 0.700 122.044 121.223 0.202 0.000 2.017 250 L HA -0.063 4.256 4.340 -0.034 0.000 0.208 250 L C 2.696 179.918 176.870 0.587 0.000 1.073 250 L CA 2.435 57.452 54.840 0.294 0.000 0.745 250 L CB -0.373 41.722 42.059 0.061 0.000 0.894 250 L HN 0.549 nan 8.230 nan 0.000 0.432 251 K N -0.743 120.016 120.400 0.599 0.000 2.026 251 K HA -0.175 4.125 4.320 -0.034 0.000 0.208 251 K C 1.939 178.852 176.600 0.522 0.000 1.048 251 K CA 1.606 58.234 56.287 0.570 0.000 0.929 251 K CB -0.124 32.504 32.500 0.214 0.000 0.713 251 K HN 0.276 nan 8.250 nan 0.000 0.439 252 N N 1.165 120.111 118.700 0.410 0.000 2.149 252 N HA -0.207 4.512 4.740 -0.034 0.000 0.188 252 N C 1.581 177.280 175.510 0.315 0.000 1.019 252 N CA 1.274 54.598 53.050 0.457 0.000 0.857 252 N CB -0.175 38.492 38.487 0.300 0.000 0.997 252 N HN 0.361 nan 8.380 nan 0.000 0.426 253 K N 0.005 120.514 120.400 0.181 0.000 2.025 253 K HA -0.120 4.180 4.320 -0.034 0.000 0.207 253 K C 1.509 177.996 176.600 -0.187 0.000 1.049 253 K CA 1.106 57.349 56.287 -0.075 0.000 0.933 253 K CB -0.161 32.189 32.500 -0.251 0.000 0.714 253 K HN 0.167 nan 8.250 nan 0.000 0.438 254 W N -0.946 120.474 121.300 0.200 0.000 2.905 254 W HA 0.037 4.677 4.660 -0.033 0.000 0.251 254 W C 1.602 178.019 176.519 -0.169 0.000 1.305 254 W CA -0.553 56.804 57.345 0.020 0.000 1.465 254 W CB 0.192 29.645 29.460 -0.012 0.000 1.122 254 W HN 0.222 nan 8.180 nan 0.000 0.659 255 W N -2.555 118.699 121.300 -0.076 0.000 2.940 255 W HA 0.082 4.721 4.660 -0.036 0.000 0.297 255 W C 0.507 176.529 176.519 -0.828 0.000 1.149 255 W CA 0.365 57.417 57.345 -0.487 0.000 1.564 255 W CB 0.050 28.954 29.460 -0.927 0.000 1.010 255 W HN -0.011 nan 8.180 nan 0.000 0.578 256 Y N -1.459 119.011 120.300 0.283 0.000 2.476 256 Y HA 0.111 4.641 4.550 -0.034 0.000 0.274 256 Y C 1.357 177.304 175.900 0.078 0.000 1.120 256 Y CA -0.329 57.868 58.100 0.161 0.000 1.214 256 Y CB -0.636 37.916 38.460 0.153 0.000 1.285 256 Y HN -0.324 nan 8.280 nan 0.000 0.520 257 D N 0.762 121.250 120.400 0.146 0.000 2.378 257 D HA -0.024 4.596 4.640 -0.034 0.000 0.222 257 D C 0.984 177.283 176.300 -0.003 0.000 0.980 257 D CA 1.170 55.197 54.000 0.045 0.000 0.907 257 D CB 0.029 40.807 40.800 -0.036 0.000 0.899 257 D HN 0.349 nan 8.370 nan 0.000 0.527 258 K N -0.861 119.543 120.400 0.007 0.000 2.517 258 K HA 0.227 4.527 4.320 -0.034 0.000 0.210 258 K C 0.982 177.581 176.600 -0.002 0.000 1.166 258 K CA -0.235 56.048 56.287 -0.005 0.000 1.030 258 K CB 1.544 34.038 32.500 -0.009 0.000 0.974 258 K HN -0.040 nan 8.250 nan 0.000 0.585 259 G N 1.535 110.343 108.800 0.013 0.000 2.818 259 G HA2 -0.151 3.788 3.960 -0.034 0.000 0.235 259 G HA3 -0.151 3.788 3.960 -0.034 0.000 0.235 259 G C 0.179 175.065 174.900 -0.023 0.000 1.244 259 G CA 0.160 45.253 45.100 -0.012 0.000 0.853 259 G HN 0.253 nan 8.290 nan 0.000 0.596 260 E N -0.825 119.348 120.200 -0.045 0.000 2.520 260 E HA 0.054 4.383 4.350 -0.034 0.000 0.201 260 E C 1.101 177.692 176.600 -0.016 0.000 0.894 260 E CA -0.235 56.146 56.400 -0.033 0.000 1.161 260 E CB 0.471 30.139 29.700 -0.054 0.000 1.137 260 E HN 0.495 nan 8.360 nan 0.000 0.510 261 c N 0.000 118.589 118.600 -0.018 0.000 2.653 261 c HA 0.000 4.549 4.570 -0.034 0.000 0.325 261 c CA 0.000 56.328 56.329 -0.002 0.000 1.963 261 c CB 0.000 42.509 42.510 -0.002 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568