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 1r0a_1_H DATA FIRST_RESID 1 DATA SEQUENCE QITLKESGPG IVQPSQPFRL TcTFSGFSLS TSGIGVTWIR QPSGKGLEWL DATA SEQUENCE ATIWWDDDNR YNPSLKSRLT VSKDTSNNQA FLNMMTVETA DTAIYYcAQS DATA SEQUENCE AITSVTDSAM DHWGQGTSVT VSSAKTTPPS VYPLAPGSAA QTNSMVTLGc DATA SEQUENCE LVKGYFPEPV TVTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVPSSTWPS DATA SEQUENCE ETVTcNVAHP ASSTKVDKKI VPADC 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.009 176.000 0.015 0.000 1.003 1 Q CA 0.000 55.799 55.803 -0.007 0.000 1.022 1 Q CB 0.000 28.748 28.738 0.017 0.000 1.108 2 I N 2.516 123.063 120.570 -0.039 0.000 2.353 2 I HA 0.381 4.551 4.170 0.000 0.000 0.293 2 I C 0.121 176.251 176.117 0.022 0.000 0.992 2 I CA 0.016 61.352 61.300 0.060 0.000 1.268 2 I CB 1.729 39.765 38.000 0.061 0.000 1.387 2 I HN 0.063 nan 8.210 nan 0.000 0.478 3 T N 3.938 118.587 114.554 0.158 0.000 2.900 3 T HA 0.771 5.121 4.350 0.000 0.000 0.303 3 T C -0.887 173.940 174.700 0.211 0.000 1.142 3 T CA -0.841 61.338 62.100 0.132 0.000 1.007 3 T CB 2.135 71.050 68.868 0.079 0.000 1.156 3 T HN 0.185 nan 8.240 nan 0.000 0.490 4 L N 0.883 122.209 121.223 0.171 0.000 2.445 4 L HA 0.746 5.086 4.340 0.000 0.000 0.262 4 L C -0.581 176.360 176.870 0.120 0.000 0.974 4 L CA -0.618 54.323 54.840 0.169 0.000 0.822 4 L CB 2.435 44.574 42.059 0.133 0.000 1.339 4 L HN 0.879 nan 8.230 nan 0.000 0.409 5 K N 1.733 122.194 120.400 0.103 0.000 2.565 5 K HA 0.572 4.892 4.320 0.000 0.000 0.249 5 K C -1.185 175.484 176.600 0.116 0.000 0.958 5 K CA -0.608 55.738 56.287 0.098 0.000 0.806 5 K CB 1.499 34.043 32.500 0.073 0.000 1.194 5 K HN 0.512 nan 8.250 nan 0.000 0.434 6 E N 1.140 121.428 120.200 0.146 0.000 2.343 6 E HA 0.272 4.622 4.350 0.000 0.000 0.269 6 E C -0.793 175.901 176.600 0.158 0.000 1.047 6 E CA -0.159 56.375 56.400 0.224 0.000 0.874 6 E CB 1.447 31.311 29.700 0.273 0.000 1.033 6 E HN 0.577 nan 8.360 nan 0.000 0.409 7 S N -0.111 115.688 115.700 0.164 0.000 2.546 7 S HA 0.927 5.397 4.470 0.000 0.000 0.274 7 S C -0.068 174.572 174.600 0.066 0.000 1.121 7 S CA -0.412 57.844 58.200 0.093 0.000 0.887 7 S CB 2.140 65.393 63.200 0.088 0.000 1.094 7 S HN 0.681 nan 8.310 nan 0.000 0.474 8 G N 0.645 109.451 108.800 0.009 0.000 2.500 8 G HA2 0.644 4.604 3.960 0.000 0.000 0.299 8 G HA3 0.644 4.604 3.960 0.000 0.000 0.299 8 G C -2.627 172.236 174.900 -0.061 0.000 1.242 8 G CA -0.433 44.642 45.100 -0.042 0.000 0.859 8 G HN 0.637 nan 8.290 nan 0.000 0.481 9 P HA 0.192 nan 4.420 nan 0.000 0.267 9 P C 1.479 178.721 177.300 -0.096 0.000 1.289 9 P CA 1.385 64.438 63.100 -0.079 0.000 0.866 9 P CB 0.891 32.559 31.700 -0.053 0.000 1.309 10 G N 1.634 110.347 108.800 -0.145 0.000 2.587 10 G HA2 -0.329 3.631 3.960 0.000 0.000 0.246 10 G HA3 -0.329 3.631 3.960 0.000 0.000 0.246 10 G C 0.206 175.048 174.900 -0.096 0.000 1.058 10 G CA 0.702 45.731 45.100 -0.118 0.000 0.658 10 G HN 0.589 nan 8.290 nan 0.000 0.538 11 I N -0.344 120.187 120.570 -0.064 0.000 2.571 11 I HA 0.643 4.813 4.170 0.000 0.000 0.289 11 I C -1.213 174.917 176.117 0.021 0.000 1.115 11 I CA -1.040 60.266 61.300 0.009 0.000 1.045 11 I CB 2.101 40.136 38.000 0.059 0.000 1.238 11 I HN -0.003 nan 8.210 nan 0.000 0.424 12 V N 6.515 126.454 119.914 0.042 0.000 2.638 12 V HA 0.370 4.490 4.120 0.000 0.000 0.306 12 V C -0.336 175.806 176.094 0.079 0.000 1.052 12 V CA -0.718 61.617 62.300 0.058 0.000 0.885 12 V CB 1.908 33.773 31.823 0.070 0.000 0.999 12 V HN 0.674 nan 8.190 nan 0.000 0.424 13 Q N 4.071 123.910 119.800 0.065 0.000 2.349 13 Q HA 0.189 4.529 4.340 0.000 0.000 0.287 13 Q C -2.365 173.663 176.000 0.047 0.000 1.044 13 Q CA -1.285 54.545 55.803 0.045 0.000 0.918 13 Q CB 0.635 29.391 28.738 0.030 0.000 1.242 13 Q HN 0.416 nan 8.270 nan 0.000 0.405 14 P HA 0.025 nan 4.420 nan 0.000 0.269 14 P C 0.018 177.331 177.300 0.022 0.000 1.215 14 P CA 0.341 63.460 63.100 0.032 0.000 0.780 14 P CB 0.688 32.397 31.700 0.014 0.000 0.898 15 S N -1.951 113.761 115.700 0.021 0.000 2.608 15 S HA -0.175 4.295 4.470 0.000 0.000 0.256 15 S C 0.617 175.216 174.600 -0.001 0.000 1.270 15 S CA 1.107 59.310 58.200 0.004 0.000 1.465 15 S CB -1.253 61.946 63.200 -0.002 0.000 1.833 15 S HN 0.604 nan 8.310 nan 0.000 0.641 16 Q N 1.351 121.160 119.800 0.014 0.000 2.316 16 Q HA 0.488 4.828 4.340 0.000 0.000 0.215 16 Q C -2.271 173.733 176.000 0.005 0.000 1.020 16 Q CA -1.265 54.544 55.803 0.011 0.000 0.970 16 Q CB 0.473 29.228 28.738 0.029 0.000 1.187 16 Q HN 0.331 nan 8.270 nan 0.000 0.546 17 P HA 0.521 nan 4.420 nan 0.000 0.288 17 P C -1.349 175.963 177.300 0.021 0.000 1.300 17 P CA -0.528 62.524 63.100 -0.079 0.000 0.910 17 P CB 1.284 32.917 31.700 -0.111 0.000 1.256 18 F N -2.173 117.710 119.950 -0.111 0.000 2.626 18 F HA 0.729 5.256 4.527 0.000 0.000 0.311 18 F C -1.051 174.654 175.800 -0.159 0.000 1.088 18 F CA -1.409 56.512 58.000 -0.132 0.000 0.949 18 F CB 1.894 40.796 39.000 -0.162 0.000 1.322 18 F HN 0.200 nan 8.300 nan 0.000 0.461 19 R N 3.661 124.267 120.500 0.177 0.000 2.473 19 R HA 0.602 4.942 4.340 0.000 0.000 0.303 19 R C -1.911 174.448 176.300 0.097 0.000 1.002 19 R CA -0.571 55.563 56.100 0.057 0.000 0.884 19 R CB 1.175 31.476 30.300 0.002 0.000 1.173 19 R HN 0.931 nan 8.270 nan 0.000 0.464 20 L N 3.213 124.440 121.223 0.007 0.000 2.334 20 L HA 0.463 4.803 4.340 0.000 0.000 0.277 20 L C -0.029 176.897 176.870 0.093 0.000 1.075 20 L CA -0.507 54.293 54.840 -0.067 0.000 0.804 20 L CB 1.900 43.710 42.059 -0.416 0.000 1.174 20 L HN 0.586 nan 8.230 nan 0.000 0.438 21 T N 1.027 115.727 114.554 0.243 0.000 2.824 21 T HA 0.238 4.588 4.350 0.000 0.000 0.282 21 T C -0.812 174.092 174.700 0.340 0.000 0.993 21 T CA -0.375 61.911 62.100 0.310 0.000 0.967 21 T CB 1.534 70.579 68.868 0.295 0.000 0.960 21 T HN 0.629 nan 8.240 nan 0.000 0.441 22 c N 4.008 122.782 118.600 0.290 0.000 2.264 22 c HA 0.697 5.267 4.570 0.000 0.000 0.324 22 c C 0.272 174.398 174.090 0.059 0.000 1.267 22 c CA -0.135 56.289 56.329 0.159 0.000 1.618 22 c CB -0.861 41.602 42.510 -0.079 0.000 2.278 22 c HN 0.917 nan 8.230 nan 0.000 0.499 23 T N 7.013 121.592 114.554 0.041 0.000 2.779 23 T HA 0.669 5.019 4.350 0.000 0.000 0.280 23 T C -0.686 173.998 174.700 -0.027 0.000 0.987 23 T CA -0.045 62.000 62.100 -0.091 0.000 0.966 23 T CB 0.493 69.313 68.868 -0.080 0.000 0.933 23 T HN 0.618 nan 8.240 nan 0.000 0.442 24 F N 0.587 120.446 119.950 -0.151 0.000 2.603 24 F HA 0.895 5.422 4.527 0.000 0.000 0.317 24 F C -0.142 175.504 175.800 -0.257 0.000 1.066 24 F CA -1.224 56.669 58.000 -0.178 0.000 0.941 24 F CB 1.456 40.301 39.000 -0.259 0.000 1.291 24 F HN 0.489 nan 8.300 nan 0.000 0.472 25 S N -0.014 115.693 115.700 0.013 0.000 2.588 25 S HA 0.773 5.243 4.470 0.000 0.000 0.275 25 S C 0.038 174.701 174.600 0.105 0.000 1.130 25 S CA -0.269 57.902 58.200 -0.048 0.000 0.855 25 S CB 1.303 64.479 63.200 -0.040 0.000 1.116 25 S HN 2.418 nan 8.310 nan 0.000 0.472 26 G N 0.329 109.188 108.800 0.098 0.000 2.238 26 G HA2 -0.033 3.927 3.960 0.000 0.000 0.217 26 G HA3 -0.033 3.927 3.960 0.000 0.000 0.217 26 G C -0.191 174.922 174.900 0.355 0.000 0.996 26 G CA 0.310 45.541 45.100 0.218 0.000 0.632 26 G HN 1.937 nan 8.290 nan 0.000 0.503 27 F N -0.755 119.293 119.950 0.164 0.000 2.779 27 F HA 0.884 5.411 4.527 0.000 0.000 0.316 27 F C -0.490 175.441 175.800 0.218 0.000 1.164 27 F CA -1.043 57.033 58.000 0.127 0.000 0.924 27 F CB 1.174 40.204 39.000 0.050 0.000 1.348 27 F HN 0.302 nan 8.300 nan 0.000 0.467 28 S N 0.406 116.273 115.700 0.279 0.000 2.536 28 S HA 0.562 5.032 4.470 0.000 0.000 0.298 28 S C -0.121 174.645 174.600 0.275 0.000 1.083 28 S CA -0.732 57.596 58.200 0.213 0.000 0.995 28 S CB 1.554 64.849 63.200 0.158 0.000 1.058 28 S HN 0.857 nan 8.310 nan 0.000 0.488 29 L N 3.239 124.623 121.223 0.269 0.000 2.645 29 L HA 0.137 4.477 4.340 0.000 0.000 0.235 29 L C 1.252 178.300 176.870 0.298 0.000 1.150 29 L CA 0.290 55.284 54.840 0.256 0.000 0.911 29 L CB -0.056 42.154 42.059 0.251 0.000 1.077 29 L HN 0.612 nan 8.230 nan 0.000 0.438 30 S N -2.156 113.698 115.700 0.256 0.000 2.483 30 S HA 0.040 4.510 4.470 0.000 0.000 0.221 30 S C 0.872 175.613 174.600 0.236 0.000 1.030 30 S CA -0.046 58.305 58.200 0.252 0.000 0.925 30 S CB 0.238 63.543 63.200 0.175 0.000 0.795 30 S HN 0.321 nan 8.310 nan 0.000 0.511 31 T N 3.515 118.160 114.554 0.153 0.000 2.761 31 T HA 0.168 4.518 4.350 0.000 0.000 0.287 31 T C 0.226 174.808 174.700 -0.198 0.000 0.931 31 T CA 0.001 62.114 62.100 0.022 0.000 1.164 31 T CB 0.535 69.421 68.868 0.029 0.000 0.876 31 T HN 0.240 nan 8.240 nan 0.000 0.534 32 S N 3.002 118.453 115.700 -0.415 0.000 2.599 32 S HA 0.253 4.723 4.470 0.000 0.000 0.303 32 S C 1.732 175.593 174.600 -1.232 0.000 1.267 32 S CA 1.007 58.455 58.200 -1.254 0.000 1.055 32 S CB -0.464 62.372 63.200 -0.607 0.000 0.790 32 S HN 1.291 nan 8.310 nan 0.000 0.500 33 G N 4.031 111.522 108.800 -2.181 0.000 2.317 33 G HA2 -0.233 3.727 3.960 0.000 0.000 0.227 33 G HA3 -0.233 3.727 3.960 0.000 0.000 0.227 33 G C 0.315 175.099 174.900 -0.193 0.000 1.042 33 G CA 0.123 44.610 45.100 -1.022 0.000 0.623 33 G HN 0.793 nan 8.290 nan 0.000 0.509 34 I N 1.722 122.226 120.570 -0.109 0.000 2.945 34 I HA 0.543 4.713 4.170 0.000 0.000 0.292 34 I C 1.079 177.403 176.117 0.346 0.000 1.093 34 I CA 0.784 62.141 61.300 0.095 0.000 1.336 34 I CB 1.283 39.314 38.000 0.051 0.000 1.435 34 I HN 0.561 nan 8.210 nan 0.000 0.593 35 G N 2.790 111.595 108.800 0.008 0.000 2.489 35 G HA2 0.496 4.456 3.960 0.000 0.000 0.291 35 G HA3 0.496 4.456 3.960 0.000 0.000 0.291 35 G C -1.956 172.695 174.900 -0.416 0.000 1.487 35 G CA -0.467 44.511 45.100 -0.204 0.000 0.795 35 G HN 0.361 nan 8.290 nan 0.000 0.513 36 V N 0.333 119.983 119.914 -0.439 0.000 2.555 36 V HA 0.761 4.881 4.120 0.000 0.000 0.302 36 V C 0.079 175.845 176.094 -0.547 0.000 1.038 36 V CA -0.493 61.511 62.300 -0.494 0.000 0.887 36 V CB 1.917 33.466 31.823 -0.457 0.000 0.991 36 V HN 0.863 nan 8.190 nan 0.000 0.434 37 T N 3.130 117.335 114.554 -0.581 0.000 2.888 37 T HA 0.507 4.857 4.350 0.000 0.000 0.284 37 T C -1.085 173.275 174.700 -0.568 0.000 1.017 37 T CA -0.258 61.570 62.100 -0.454 0.000 1.022 37 T CB 1.158 69.853 68.868 -0.289 0.000 1.013 37 T HN 0.584 nan 8.240 nan 0.000 0.465 38 W N 2.833 123.989 121.300 -0.240 0.000 2.475 38 W HA 0.634 5.294 4.660 -0.000 0.000 0.317 38 W C -0.533 175.906 176.519 -0.134 0.000 1.046 38 W CA -0.771 56.487 57.345 -0.145 0.000 1.215 38 W CB 0.956 30.358 29.460 -0.097 0.000 1.335 38 W HN 0.272 nan 8.180 nan 0.000 0.471 39 I N 2.769 123.470 120.570 0.217 0.000 2.846 39 I HA 0.569 4.739 4.170 0.000 0.000 0.307 39 I C -0.283 176.006 176.117 0.286 0.000 1.053 39 I CA -1.590 59.847 61.300 0.228 0.000 1.050 39 I CB 1.909 40.052 38.000 0.238 0.000 1.239 39 I HN 0.445 nan 8.210 nan 0.000 0.439 40 R N 2.175 122.780 120.500 0.175 0.000 2.771 40 R HA 0.544 4.884 4.340 0.000 0.000 0.274 40 R C -1.358 174.977 176.300 0.057 0.000 0.987 40 R CA -0.573 55.480 56.100 -0.080 0.000 0.908 40 R CB 2.189 32.332 30.300 -0.261 0.000 1.213 40 R HN 0.743 nan 8.270 nan 0.000 0.468 41 Q N 4.218 124.011 119.800 -0.012 0.000 2.878 41 Q HA 0.355 4.695 4.340 0.000 0.000 0.232 41 Q C -2.570 173.439 176.000 0.015 0.000 0.893 41 Q CA -1.927 53.929 55.803 0.089 0.000 0.742 41 Q CB 1.851 30.753 28.738 0.273 0.000 1.354 41 Q HN 0.393 nan 8.270 nan 0.000 0.466 42 P HA -0.076 nan 4.420 nan 0.000 0.269 42 P C -0.796 176.528 177.300 0.041 0.000 1.205 42 P CA 0.294 63.406 63.100 0.020 0.000 0.780 42 P CB 0.559 32.281 31.700 0.037 0.000 0.858 43 S N 1.458 117.187 115.700 0.049 0.000 2.589 43 S HA 0.299 4.769 4.470 0.000 0.000 0.306 43 S C 1.529 176.163 174.600 0.056 0.000 1.221 43 S CA 0.376 58.610 58.200 0.056 0.000 1.159 43 S CB -1.167 62.075 63.200 0.071 0.000 0.990 43 S HN 0.958 nan 8.310 nan 0.000 0.514 44 G N 2.362 111.195 108.800 0.054 0.000 2.268 44 G HA2 -0.241 3.719 3.960 0.000 0.000 0.240 44 G HA3 -0.241 3.719 3.960 0.000 0.000 0.240 44 G C 0.267 175.194 174.900 0.046 0.000 1.010 44 G CA 0.022 45.152 45.100 0.049 0.000 0.618 44 G HN 0.560 nan 8.290 nan 0.000 0.516 45 K N 1.047 121.477 120.400 0.049 0.000 2.362 45 K HA 0.606 4.926 4.320 0.000 0.000 0.245 45 K C 1.108 177.740 176.600 0.053 0.000 1.040 45 K CA 0.185 56.500 56.287 0.048 0.000 0.961 45 K CB 0.151 32.681 32.500 0.049 0.000 1.252 45 K HN 0.376 nan 8.250 nan 0.000 0.503 46 G N -0.118 108.714 108.800 0.053 0.000 2.535 46 G HA2 0.419 4.379 3.960 0.000 0.000 0.303 46 G HA3 0.419 4.379 3.960 0.000 0.000 0.303 46 G C -0.235 174.713 174.900 0.081 0.000 1.237 46 G CA -0.833 44.300 45.100 0.055 0.000 0.986 46 G HN 0.334 nan 8.290 nan 0.000 0.494 47 L N -0.017 121.258 121.223 0.087 0.000 2.490 47 L HA 0.249 4.589 4.340 0.000 0.000 0.274 47 L C 0.443 177.407 176.870 0.156 0.000 1.201 47 L CA 0.374 55.297 54.840 0.139 0.000 0.869 47 L CB 0.582 42.725 42.059 0.140 0.000 1.123 47 L HN 0.554 nan 8.230 nan 0.000 0.484 48 E N 2.498 122.808 120.200 0.183 0.000 2.241 48 E HA 0.152 4.502 4.350 0.000 0.000 0.263 48 E C -1.480 175.271 176.600 0.251 0.000 0.882 48 E CA -0.811 55.705 56.400 0.192 0.000 0.769 48 E CB 1.309 31.087 29.700 0.130 0.000 1.185 48 E HN 0.456 nan 8.360 nan 0.000 0.415 49 W N 6.428 127.788 121.300 0.101 0.000 2.253 49 W HA 0.204 4.864 4.660 0.000 0.000 0.322 49 W C -0.465 176.121 176.519 0.111 0.000 1.342 49 W CA -0.045 57.357 57.345 0.094 0.000 1.218 49 W CB 0.592 30.095 29.460 0.071 0.000 1.205 49 W HN 0.676 nan 8.180 nan 0.000 0.551 50 L N 4.257 125.150 121.223 -0.550 0.000 2.435 50 L HA 0.534 4.874 4.340 0.000 0.000 0.195 50 L C 0.826 177.077 176.870 -1.032 0.000 1.072 50 L CA 0.494 55.029 54.840 -0.508 0.000 0.833 50 L CB -0.452 41.539 42.059 -0.113 0.000 1.081 50 L HN 0.543 nan 8.230 nan 0.000 0.485 51 A N -1.141 120.940 122.820 -1.231 0.000 2.567 51 A HA 0.629 4.949 4.320 0.000 0.000 0.291 51 A C -1.171 176.096 177.584 -0.528 0.000 1.048 51 A CA -0.362 51.022 52.037 -1.089 0.000 0.661 51 A CB 1.207 19.774 19.000 -0.721 0.000 1.288 51 A HN -0.086 nan 8.150 nan 0.000 0.424 52 T N 1.297 115.703 114.554 -0.247 0.000 2.879 52 T HA 0.557 4.907 4.350 0.000 0.000 0.290 52 T C -0.739 173.732 174.700 -0.381 0.000 0.993 52 T CA -0.056 61.893 62.100 -0.252 0.000 0.975 52 T CB 1.074 69.833 68.868 -0.183 0.000 0.981 52 T HN 0.906 nan 8.240 nan 0.000 0.439 53 I N 3.163 123.506 120.570 -0.378 0.000 2.321 53 I HA 0.578 4.748 4.170 0.000 0.000 0.291 53 I C -1.073 174.893 176.117 -0.252 0.000 0.998 53 I CA -0.668 60.508 61.300 -0.208 0.000 1.227 53 I CB 0.717 38.689 38.000 -0.046 0.000 1.368 53 I HN 0.630 nan 8.210 nan 0.000 0.466 54 W N 6.380 127.686 121.300 0.009 0.000 2.415 54 W HA 0.305 4.965 4.660 0.000 0.000 0.355 54 W C 0.634 177.163 176.519 0.016 0.000 1.161 54 W CA -0.499 56.873 57.345 0.045 0.000 1.315 54 W CB 0.405 29.808 29.460 -0.095 0.000 1.261 54 W HN 0.700 nan 8.180 nan 0.000 0.636 55 W N 1.068 122.567 121.300 0.332 0.000 2.424 55 W HA -0.182 4.478 4.660 0.000 0.000 0.264 55 W C 0.743 177.364 176.519 0.170 0.000 1.229 55 W CA 1.483 58.950 57.345 0.203 0.000 1.208 55 W CB -0.351 29.218 29.460 0.180 0.000 1.127 55 W HN 0.239 nan 8.180 nan 0.000 0.588 56 D N -0.298 119.635 120.400 -0.779 0.000 2.772 56 D HA -0.009 4.631 4.640 0.000 0.000 0.272 56 D C 0.367 176.499 176.300 -0.280 0.000 1.314 56 D CA -0.178 53.444 54.000 -0.629 0.000 0.835 56 D CB -1.266 38.929 40.800 -1.008 0.000 1.080 56 D HN 0.211 nan 8.370 nan 0.000 0.482 57 D N 0.531 120.871 120.400 -0.100 0.000 2.913 57 D HA -0.239 4.401 4.640 0.000 0.000 0.228 57 D C -0.364 175.949 176.300 0.022 0.000 1.180 57 D CA 1.093 55.097 54.000 0.007 0.000 0.761 57 D CB -0.627 40.187 40.800 0.024 0.000 1.085 57 D HN 0.447 nan 8.370 nan 0.000 0.420 58 D N 0.981 121.369 120.400 -0.019 0.000 2.845 58 D HA 0.080 4.720 4.640 0.000 0.000 0.235 58 D C 0.040 176.471 176.300 0.218 0.000 1.158 58 D CA -0.197 53.809 54.000 0.011 0.000 0.990 58 D CB -0.613 40.086 40.800 -0.169 0.000 1.094 58 D HN 0.276 nan 8.370 nan 0.000 0.486 59 N N 1.130 119.961 118.700 0.218 0.000 2.381 59 N HA 0.195 4.935 4.740 0.000 0.000 0.241 59 N C -0.107 175.528 175.510 0.209 0.000 1.279 59 N CA -0.209 52.961 53.050 0.199 0.000 0.896 59 N CB 0.668 39.195 38.487 0.066 0.000 1.118 59 N HN 0.043 nan 8.380 nan 0.000 0.438 60 R N 1.374 121.947 120.500 0.123 0.000 2.575 60 R HA 0.372 4.712 4.340 0.000 0.000 0.293 60 R C -1.477 174.846 176.300 0.038 0.000 0.983 60 R CA -0.736 55.535 56.100 0.285 0.000 0.887 60 R CB 0.661 31.285 30.300 0.540 0.000 1.184 60 R HN 0.581 nan 8.270 nan 0.000 0.445 61 Y N 0.317 120.776 120.300 0.265 0.000 2.468 61 Y HA 0.325 4.875 4.550 0.000 0.000 0.342 61 Y C 0.986 176.974 175.900 0.147 0.000 1.021 61 Y CA -0.774 57.339 58.100 0.022 0.000 1.079 61 Y CB 1.636 40.103 38.460 0.013 0.000 1.226 61 Y HN 0.524 nan 8.280 nan 0.000 0.460 62 N N 4.039 122.769 118.700 0.051 0.000 2.431 62 N HA 0.057 4.797 4.740 0.000 0.000 0.265 62 N C -2.050 173.602 175.510 0.237 0.000 1.184 62 N CA -1.233 51.994 53.050 0.295 0.000 0.943 62 N CB 1.083 39.654 38.487 0.139 0.000 1.080 62 N HN 0.318 nan 8.380 nan 0.000 0.477 63 P HA -0.245 nan 4.420 nan 0.000 0.219 63 P C 1.006 178.374 177.300 0.113 0.000 1.161 63 P CA 1.634 64.832 63.100 0.163 0.000 0.909 63 P CB 0.128 31.919 31.700 0.152 0.000 0.793 64 S N -1.122 114.646 115.700 0.114 0.000 2.402 64 S HA -0.124 4.346 4.470 0.000 0.000 0.233 64 S C 1.607 176.244 174.600 0.062 0.000 1.030 64 S CA 1.240 59.489 58.200 0.082 0.000 1.003 64 S CB -0.800 62.454 63.200 0.089 0.000 0.813 64 S HN 0.171 nan 8.310 nan 0.000 0.477 65 L N 0.062 121.325 121.223 0.067 0.000 2.858 65 L HA 0.316 4.656 4.340 0.000 0.000 0.251 65 L C 1.872 178.747 176.870 0.009 0.000 1.149 65 L CA -0.087 54.775 54.840 0.036 0.000 0.955 65 L CB -0.080 42.004 42.059 0.042 0.000 1.289 65 L HN 0.105 nan 8.230 nan 0.000 0.542 66 K N 0.808 121.222 120.400 0.025 0.000 2.173 66 K HA -0.269 4.051 4.320 0.000 0.000 0.207 66 K C 2.257 178.753 176.600 -0.173 0.000 1.046 66 K CA 1.798 58.038 56.287 -0.078 0.000 0.929 66 K CB 0.008 32.486 32.500 -0.035 0.000 0.720 66 K HN 0.236 nan 8.250 nan 0.000 0.453 67 S N 0.299 115.942 115.700 -0.094 0.000 2.382 67 S HA -0.109 4.361 4.470 0.000 0.000 0.228 67 S C 1.413 175.944 174.600 -0.114 0.000 1.027 67 S CA 1.055 59.197 58.200 -0.097 0.000 0.991 67 S CB -0.044 63.123 63.200 -0.054 0.000 0.823 67 S HN 0.436 nan 8.310 nan 0.000 0.469 68 R N -0.162 120.274 120.500 -0.107 0.000 2.509 68 R HA 0.440 4.780 4.340 0.000 0.000 0.300 68 R C -0.612 175.593 176.300 -0.158 0.000 0.985 68 R CA -0.136 55.888 56.100 -0.126 0.000 1.092 68 R CB 0.414 30.649 30.300 -0.107 0.000 1.237 68 R HN 0.329 nan 8.270 nan 0.000 0.546 69 L N 0.324 121.457 121.223 -0.150 0.000 2.342 69 L HA 0.545 4.885 4.340 0.000 0.000 0.271 69 L C -0.380 176.426 176.870 -0.106 0.000 1.008 69 L CA -0.602 54.179 54.840 -0.097 0.000 0.818 69 L CB 2.485 44.587 42.059 0.071 0.000 1.296 69 L HN -0.096 nan 8.230 nan 0.000 0.427 70 T N 1.354 115.926 114.554 0.030 0.000 3.237 70 T HA 0.380 4.730 4.350 0.000 0.000 0.319 70 T C -0.641 174.178 174.700 0.198 0.000 1.037 70 T CA -0.359 61.807 62.100 0.110 0.000 1.048 70 T CB 1.958 70.815 68.868 -0.018 0.000 1.081 70 T HN 0.128 nan 8.240 nan 0.000 0.455 71 V N 3.236 123.362 119.914 0.355 0.000 2.834 71 V HA 0.933 5.053 4.120 0.000 0.000 0.313 71 V C 0.081 176.312 176.094 0.228 0.000 1.060 71 V CA -0.425 62.001 62.300 0.209 0.000 0.989 71 V CB 1.898 33.758 31.823 0.061 0.000 1.041 71 V HN 1.142 nan 8.190 nan 0.000 0.459 72 S N 2.038 117.903 115.700 0.275 0.000 2.636 72 S HA 0.751 5.221 4.470 0.000 0.000 0.266 72 S C -1.236 173.599 174.600 0.391 0.000 1.147 72 S CA -1.187 57.200 58.200 0.312 0.000 0.815 72 S CB 2.190 65.567 63.200 0.297 0.000 1.119 72 S HN 0.923 nan 8.310 nan 0.000 0.470 73 K N -0.601 120.025 120.400 0.376 0.000 2.548 73 K HA 0.732 5.052 4.320 0.000 0.000 0.282 73 K C -2.287 174.544 176.600 0.386 0.000 1.006 73 K CA -0.745 55.733 56.287 0.318 0.000 0.892 73 K CB 1.874 34.493 32.500 0.199 0.000 1.499 73 K HN 0.529 nan 8.250 nan 0.000 0.433 74 D N 0.938 121.527 120.400 0.315 0.000 2.405 74 D HA 0.198 4.838 4.640 0.000 0.000 0.264 74 D C -0.002 176.373 176.300 0.126 0.000 1.240 74 D CA -0.380 53.766 54.000 0.244 0.000 0.893 74 D CB 1.206 42.201 40.800 0.326 0.000 1.198 74 D HN 0.577 nan 8.370 nan 0.000 0.514 75 T N 0.144 114.776 114.554 0.130 0.000 2.721 75 T HA -0.158 4.192 4.350 0.000 0.000 0.268 75 T C 1.676 176.404 174.700 0.046 0.000 1.038 75 T CA 1.692 63.861 62.100 0.115 0.000 1.145 75 T CB 0.056 69.004 68.868 0.133 0.000 0.858 75 T HN 0.291 nan 8.240 nan 0.000 0.459 76 S N 1.195 116.917 115.700 0.037 0.000 2.474 76 S HA 0.007 4.477 4.470 0.000 0.000 0.235 76 S C 1.442 176.017 174.600 -0.041 0.000 0.997 76 S CA 0.652 58.855 58.200 0.006 0.000 0.949 76 S CB -0.144 63.068 63.200 0.020 0.000 0.766 76 S HN 0.497 nan 8.310 nan 0.000 0.517 77 N N 1.196 119.857 118.700 -0.064 0.000 2.177 77 N HA 0.210 4.950 4.740 0.000 0.000 0.218 77 N C -0.782 174.544 175.510 -0.306 0.000 1.182 77 N CA -0.160 52.815 53.050 -0.125 0.000 0.882 77 N CB 0.227 38.688 38.487 -0.044 0.000 1.052 77 N HN 0.092 nan 8.380 nan 0.000 0.519 78 N N 1.369 119.806 118.700 -0.438 0.000 2.725 78 N HA -0.205 4.535 4.740 0.000 0.000 0.251 78 N C -1.037 173.667 175.510 -1.344 0.000 1.031 78 N CA 0.888 53.222 53.050 -1.194 0.000 0.720 78 N CB -1.147 36.547 38.487 -1.321 0.000 0.930 78 N HN 0.547 nan 8.380 nan 0.000 0.543 79 Q N -0.485 118.996 119.800 -0.531 0.000 2.413 79 Q HA 0.839 5.179 4.340 0.000 0.000 0.276 79 Q C -0.655 175.124 176.000 -0.369 0.000 1.099 79 Q CA -0.817 54.742 55.803 -0.407 0.000 0.814 79 Q CB 2.627 31.160 28.738 -0.341 0.000 1.379 79 Q HN 0.310 nan 8.270 nan 0.000 0.436 80 A N 1.547 124.085 122.820 -0.470 0.000 2.454 80 A HA 0.892 5.212 4.320 0.000 0.000 0.302 80 A C -1.551 175.700 177.584 -0.556 0.000 1.079 80 A CA -0.495 51.329 52.037 -0.355 0.000 0.731 80 A CB 1.007 20.016 19.000 0.015 0.000 1.299 80 A HN 0.566 nan 8.150 nan 0.000 0.413 81 F N -0.033 120.135 119.950 0.363 0.000 2.603 81 F HA 0.761 5.288 4.527 0.000 0.000 0.317 81 F C -0.543 175.295 175.800 0.064 0.000 1.066 81 F CA -0.978 57.160 58.000 0.229 0.000 0.941 81 F CB 2.160 41.213 39.000 0.088 0.000 1.291 81 F HN 0.430 nan 8.300 nan 0.000 0.472 82 L N 2.650 123.784 121.223 -0.148 0.000 2.441 82 L HA 0.514 4.854 4.340 0.000 0.000 0.270 82 L C -1.333 175.344 176.870 -0.322 0.000 0.973 82 L CA -0.330 54.224 54.840 -0.476 0.000 0.842 82 L CB 1.223 42.455 42.059 -1.378 0.000 1.239 82 L HN 0.532 nan 8.230 nan 0.000 0.406 83 N N 5.065 123.627 118.700 -0.231 0.000 2.456 83 N HA 0.604 5.344 4.740 0.000 0.000 0.296 83 N C -1.192 174.056 175.510 -0.437 0.000 1.102 83 N CA -0.455 52.422 53.050 -0.288 0.000 0.924 83 N CB 2.247 40.629 38.487 -0.175 0.000 1.186 83 N HN 0.674 nan 8.380 nan 0.000 0.492 84 M N 2.722 121.911 119.600 -0.684 0.000 2.165 84 M HA 0.361 4.841 4.480 0.000 0.000 0.283 84 M C -1.551 174.421 176.300 -0.547 0.000 0.978 84 M CA -0.606 54.250 55.300 -0.740 0.000 0.948 84 M CB 1.076 32.829 32.600 -1.412 0.000 1.599 84 M HN 0.282 nan 8.290 nan 0.000 0.450 85 M N 2.152 121.565 119.600 -0.313 0.000 2.291 85 M HA 0.396 4.876 4.480 0.000 0.000 0.324 85 M C 0.363 176.572 176.300 -0.151 0.000 1.148 85 M CA -0.007 55.170 55.300 -0.204 0.000 1.104 85 M CB 0.079 32.592 32.600 -0.147 0.000 1.483 85 M HN 0.858 nan 8.290 nan 0.000 0.467 86 T N 0.790 115.286 114.554 -0.096 0.000 2.980 86 T HA -0.029 4.321 4.350 0.000 0.000 0.455 86 T C 0.229 174.912 174.700 -0.029 0.000 0.775 86 T CA 0.412 62.482 62.100 -0.050 0.000 2.318 86 T CB -2.198 66.646 68.868 -0.041 0.000 1.636 86 T HN 0.700 nan 8.240 nan 0.000 0.543 87 V N -0.467 119.447 119.914 -0.001 0.000 2.924 87 V HA 0.666 4.786 4.120 0.000 0.000 0.305 87 V C 0.393 176.530 176.094 0.072 0.000 1.073 87 V CA -0.781 61.560 62.300 0.068 0.000 1.098 87 V CB 1.349 33.292 31.823 0.200 0.000 1.000 87 V HN 0.711 nan 8.190 nan 0.000 0.484 88 E N 1.566 121.818 120.200 0.087 0.000 2.339 88 E HA 0.439 4.789 4.350 0.000 0.000 0.262 88 E C 0.808 177.460 176.600 0.085 0.000 0.934 88 E CA -0.235 56.205 56.400 0.067 0.000 0.802 88 E CB 1.561 31.291 29.700 0.051 0.000 1.275 88 E HN 0.758 nan 8.360 nan 0.000 0.427 89 T N -1.681 112.911 114.554 0.063 0.000 2.737 89 T HA -0.258 4.092 4.350 0.000 0.000 0.269 89 T C 1.837 176.587 174.700 0.083 0.000 1.040 89 T CA 1.326 63.466 62.100 0.066 0.000 1.142 89 T CB -0.566 68.325 68.868 0.037 0.000 0.861 89 T HN 0.547 nan 8.240 nan 0.000 0.456 90 A N 1.636 124.503 122.820 0.077 0.000 2.225 90 A HA -0.044 4.276 4.320 0.000 0.000 0.215 90 A C 1.888 179.543 177.584 0.118 0.000 1.164 90 A CA 1.301 53.388 52.037 0.084 0.000 0.710 90 A CB -0.498 18.544 19.000 0.069 0.000 0.780 90 A HN 0.544 nan 8.150 nan 0.000 0.473 91 D N -0.506 119.988 120.400 0.158 0.000 2.339 91 D HA 0.027 4.667 4.640 0.000 0.000 0.217 91 D C -0.077 176.390 176.300 0.277 0.000 1.050 91 D CA 0.420 54.574 54.000 0.257 0.000 0.856 91 D CB 0.029 41.016 40.800 0.311 0.000 0.922 91 D HN 0.169 nan 8.370 nan 0.000 0.518 92 T N 1.587 116.247 114.554 0.177 0.000 2.751 92 T HA 0.462 4.812 4.350 0.000 0.000 0.290 92 T C 0.183 174.961 174.700 0.130 0.000 0.919 92 T CA -0.014 62.177 62.100 0.152 0.000 1.136 92 T CB 0.736 69.679 68.868 0.125 0.000 0.875 92 T HN 0.125 nan 8.240 nan 0.000 0.532 93 A N 3.983 126.891 122.820 0.146 0.000 2.467 93 A HA 0.710 5.030 4.320 0.000 0.000 0.301 93 A C -1.635 175.930 177.584 -0.032 0.000 1.126 93 A CA -0.871 51.165 52.037 -0.002 0.000 0.632 93 A CB 0.645 19.551 19.000 -0.157 0.000 1.331 93 A HN 0.619 nan 8.150 nan 0.000 0.482 94 I N 0.635 121.111 120.570 -0.157 0.000 2.353 94 I HA 0.459 4.629 4.170 0.000 0.000 0.293 94 I C -1.284 174.594 176.117 -0.397 0.000 0.992 94 I CA 0.010 61.189 61.300 -0.202 0.000 1.268 94 I CB 1.048 38.877 38.000 -0.285 0.000 1.387 94 I HN 0.476 nan 8.210 nan 0.000 0.478 95 Y N 6.015 126.189 120.300 -0.211 0.000 2.328 95 Y HA 0.500 5.050 4.550 0.000 0.000 0.337 95 Y C -0.664 175.236 175.900 -0.001 0.000 0.966 95 Y CA -0.586 57.508 58.100 -0.010 0.000 1.136 95 Y CB 0.736 39.246 38.460 0.084 0.000 1.170 95 Y HN 0.349 nan 8.280 nan 0.000 0.470 96 Y N 1.644 122.152 120.300 0.348 0.000 2.496 96 Y HA 0.634 5.184 4.550 0.000 0.000 0.331 96 Y C 0.285 176.200 175.900 0.025 0.000 1.140 96 Y CA -1.383 56.854 58.100 0.228 0.000 1.166 96 Y CB 1.300 39.903 38.460 0.238 0.000 1.249 96 Y HN 0.665 nan 8.280 nan 0.000 0.479 97 c N 0.246 118.763 118.600 -0.139 0.000 2.634 97 c HA 1.024 5.594 4.570 0.000 0.000 0.313 97 c C -0.485 173.266 174.090 -0.566 0.000 1.198 97 c CA -0.903 54.968 56.329 -0.763 0.000 1.605 97 c CB 0.556 42.298 42.510 -1.281 0.000 2.196 97 c HN 1.076 nan 8.230 nan 0.000 0.486 98 A N 2.474 124.861 122.820 -0.722 0.000 2.488 98 A HA 0.655 4.975 4.320 0.000 0.000 0.298 98 A C -0.816 176.417 177.584 -0.586 0.000 1.044 98 A CA -0.295 51.303 52.037 -0.732 0.000 0.693 98 A CB 1.232 19.397 19.000 -1.392 0.000 1.272 98 A HN 1.070 nan 8.150 nan 0.000 0.402 99 Q N 1.534 121.054 119.800 -0.467 0.000 2.271 99 Q HA 0.345 4.685 4.340 0.000 0.000 0.273 99 Q C -0.296 175.382 176.000 -0.537 0.000 1.051 99 Q CA 0.313 55.759 55.803 -0.596 0.000 0.901 99 Q CB 0.510 28.711 28.738 -0.894 0.000 1.174 99 Q HN 0.719 nan 8.270 nan 0.000 0.385 100 S N 2.568 117.974 115.700 -0.490 0.000 2.509 100 S HA 0.830 5.300 4.470 0.000 0.000 0.297 100 S C -1.456 172.991 174.600 -0.255 0.000 1.118 100 S CA -0.197 57.785 58.200 -0.363 0.000 1.074 100 S CB 1.412 64.362 63.200 -0.416 0.000 1.038 100 S HN 0.724 nan 8.310 nan 0.000 0.498 101 A N 4.587 127.333 122.820 -0.123 0.000 2.465 101 A HA 0.593 4.913 4.320 0.000 0.000 0.292 101 A C -1.044 176.553 177.584 0.021 0.000 1.041 101 A CA -0.621 51.394 52.037 -0.036 0.000 0.718 101 A CB 0.739 19.638 19.000 -0.168 0.000 1.266 101 A HN 0.803 nan 8.150 nan 0.000 0.403 102 I N 2.913 123.525 120.570 0.071 0.000 2.322 102 I HA 0.217 4.387 4.170 0.000 0.000 0.292 102 I C 0.984 177.047 176.117 -0.090 0.000 1.060 102 I CA 0.054 61.348 61.300 -0.011 0.000 1.309 102 I CB 1.415 39.376 38.000 -0.065 0.000 1.415 102 I HN 0.802 nan 8.210 nan 0.000 0.492 103 T N 2.043 116.552 114.554 -0.074 0.000 3.018 103 T HA 0.094 4.444 4.350 0.000 0.000 0.246 103 T C 0.695 175.352 174.700 -0.071 0.000 1.026 103 T CA 0.142 62.194 62.100 -0.081 0.000 1.081 103 T CB 0.256 69.083 68.868 -0.069 0.000 0.970 103 T HN 0.676 nan 8.240 nan 0.000 0.475 104 S N -0.125 115.539 115.700 -0.060 0.000 2.851 104 S HA 0.471 4.941 4.470 0.000 0.000 0.313 104 S C 0.901 175.472 174.600 -0.049 0.000 1.163 104 S CA -0.587 57.582 58.200 -0.051 0.000 0.850 104 S CB 1.114 64.290 63.200 -0.040 0.000 1.245 104 S HN -0.133 nan 8.310 nan 0.000 0.558 105 V N 1.542 121.432 119.914 -0.040 0.000 3.078 105 V HA -0.007 4.113 4.120 0.000 0.000 0.265 105 V C 2.185 178.258 176.094 -0.035 0.000 1.122 105 V CA 1.977 64.255 62.300 -0.037 0.000 1.141 105 V CB -1.605 30.200 31.823 -0.031 0.000 0.735 105 V HN 1.046 nan 8.190 nan 0.000 0.498 106 T N -4.599 109.936 114.554 -0.033 0.000 2.989 106 T HA 0.136 4.486 4.350 0.000 0.000 0.250 106 T C 0.359 175.043 174.700 -0.027 0.000 0.981 106 T CA -0.278 61.805 62.100 -0.029 0.000 0.980 106 T CB 0.125 68.978 68.868 -0.025 0.000 1.133 106 T HN 0.340 nan 8.240 nan 0.000 0.489 107 D N 2.694 123.076 120.400 -0.030 0.000 2.343 107 D HA 0.506 5.146 4.640 0.000 0.000 0.255 107 D C -0.630 175.657 176.300 -0.022 0.000 1.187 107 D CA 0.350 54.333 54.000 -0.028 0.000 0.875 107 D CB 1.341 42.120 40.800 -0.035 0.000 1.136 107 D HN 0.302 nan 8.370 nan 0.000 0.469 108 S N 0.797 116.492 115.700 -0.008 0.000 2.536 108 S HA 0.603 5.073 4.470 0.000 0.000 0.246 108 S C -1.317 173.294 174.600 0.017 0.000 1.077 108 S CA -0.553 57.663 58.200 0.026 0.000 1.091 108 S CB 0.283 63.519 63.200 0.061 0.000 1.148 108 S HN 0.556 nan 8.310 nan 0.000 0.447 109 A N 4.509 127.325 122.820 -0.008 0.000 2.569 109 A HA 0.828 5.148 4.320 0.000 0.000 0.290 109 A C -0.750 176.801 177.584 -0.055 0.000 1.136 109 A CA -0.863 51.165 52.037 -0.014 0.000 0.710 109 A CB 1.351 20.340 19.000 -0.018 0.000 1.303 109 A HN 0.730 nan 8.150 nan 0.000 0.413 110 M N 1.834 121.424 119.600 -0.016 0.000 2.664 110 M HA 0.159 4.639 4.480 0.000 0.000 0.332 110 M C -0.410 175.882 176.300 -0.014 0.000 1.354 110 M CA -0.185 55.059 55.300 -0.093 0.000 1.399 110 M CB -0.097 32.449 32.600 -0.090 0.000 1.224 110 M HN 0.797 nan 8.290 nan 0.000 0.479 111 D N 0.795 121.059 120.400 -0.226 0.000 2.116 111 D HA -0.118 4.522 4.640 0.000 0.000 0.193 111 D C 0.191 176.238 176.300 -0.422 0.000 0.998 111 D CA 1.670 55.424 54.000 -0.410 0.000 0.836 111 D CB 0.224 40.587 40.800 -0.728 0.000 0.951 111 D HN 0.481 nan 8.370 nan 0.000 0.449 112 H N -1.974 117.113 119.070 0.028 0.000 2.717 112 H HA 0.314 4.870 4.556 0.000 0.000 0.366 112 H C -0.864 174.552 175.328 0.146 0.000 1.132 112 H CA -0.837 55.289 56.048 0.130 0.000 1.180 112 H CB 0.506 30.280 29.762 0.020 0.000 1.678 112 H HN -0.024 nan 8.280 nan 0.000 0.537 113 W N 0.601 121.938 121.300 0.061 0.000 2.671 113 W HA 0.603 5.263 4.660 0.000 0.000 0.360 113 W C 0.788 177.353 176.519 0.077 0.000 1.128 113 W CA -0.599 56.759 57.345 0.023 0.000 1.184 113 W CB 1.120 30.553 29.460 -0.044 0.000 1.415 113 W HN 0.709 nan 8.180 nan 0.000 0.604 114 G N -0.362 108.636 108.800 0.329 0.000 2.521 114 G HA2 0.339 4.299 3.960 0.000 0.000 0.323 114 G HA3 0.339 4.299 3.960 0.000 0.000 0.323 114 G C -0.081 175.050 174.900 0.384 0.000 1.211 114 G CA -0.547 44.716 45.100 0.271 0.000 0.979 114 G HN 0.535 nan 8.290 nan 0.000 0.490 115 Q N -0.541 119.423 119.800 0.274 0.000 2.435 115 Q HA 0.295 4.635 4.340 0.000 0.000 0.207 115 Q C 1.193 177.338 176.000 0.242 0.000 0.956 115 Q CA 0.540 56.507 55.803 0.273 0.000 0.917 115 Q CB 0.250 29.081 28.738 0.156 0.000 0.997 115 Q HN 1.028 nan 8.270 nan 0.000 0.497 116 G N 0.195 109.086 108.800 0.152 0.000 2.592 116 G HA2 -0.126 3.834 3.960 0.000 0.000 0.684 116 G HA3 -0.126 3.834 3.960 0.000 0.000 0.684 116 G C -0.774 174.110 174.900 -0.026 0.000 1.291 116 G CA -0.602 44.411 45.100 -0.144 0.000 0.891 116 G HN 0.036 nan 8.290 nan 0.000 0.544 117 T N 0.034 114.566 114.554 -0.037 0.000 2.956 117 T HA 0.635 4.985 4.350 0.000 0.000 0.312 117 T C -0.325 174.370 174.700 -0.008 0.000 1.151 117 T CA -0.113 61.990 62.100 0.005 0.000 1.024 117 T CB 1.864 70.751 68.868 0.032 0.000 1.140 117 T HN 0.877 nan 8.240 nan 0.000 0.473 118 S N 2.087 117.770 115.700 -0.029 0.000 2.410 118 S HA 0.496 4.966 4.470 0.000 0.000 0.304 118 S C -0.049 174.520 174.600 -0.052 0.000 1.095 118 S CA -0.562 57.626 58.200 -0.021 0.000 1.089 118 S CB 0.230 63.410 63.200 -0.034 0.000 0.968 118 S HN 0.481 nan 8.310 nan 0.000 0.480 119 V N 4.689 124.586 119.914 -0.027 0.000 2.394 119 V HA 0.443 4.563 4.120 0.000 0.000 0.282 119 V C 0.296 176.361 176.094 -0.049 0.000 1.031 119 V CA -0.469 61.712 62.300 -0.199 0.000 0.881 119 V CB 1.657 33.107 31.823 -0.621 0.000 0.982 119 V HN 0.752 nan 8.190 nan 0.000 0.451 120 T N 4.397 118.927 114.554 -0.040 0.000 2.792 120 T HA 0.482 4.832 4.350 0.000 0.000 0.280 120 T C -0.366 174.386 174.700 0.088 0.000 0.990 120 T CA -0.353 61.787 62.100 0.066 0.000 0.960 120 T CB 1.609 70.541 68.868 0.106 0.000 0.939 120 T HN 0.331 nan 8.240 nan 0.000 0.439 121 V N 3.473 123.455 119.914 0.113 0.000 2.318 121 V HA 0.695 4.815 4.120 0.000 0.000 0.271 121 V C 0.082 176.240 176.094 0.106 0.000 1.030 121 V CA -0.364 62.000 62.300 0.107 0.000 0.844 121 V CB 0.876 32.763 31.823 0.107 0.000 1.015 121 V HN 0.905 nan 8.190 nan 0.000 0.460 122 S N 2.723 118.488 115.700 0.108 0.000 2.562 122 S HA 0.300 4.770 4.470 0.000 0.000 0.274 122 S C 0.761 175.325 174.600 -0.059 0.000 1.160 122 S CA 0.037 58.246 58.200 0.015 0.000 0.933 122 S CB 2.004 65.220 63.200 0.027 0.000 1.100 122 S HN 0.826 nan 8.310 nan 0.000 0.468 123 S N 2.839 118.468 115.700 -0.117 0.000 2.607 123 S HA 0.317 4.787 4.470 0.000 0.000 0.224 123 S C 1.036 175.508 174.600 -0.214 0.000 0.969 123 S CA 0.222 58.354 58.200 -0.114 0.000 0.927 123 S CB -0.438 62.709 63.200 -0.089 0.000 0.772 123 S HN 1.156 nan 8.310 nan 0.000 0.533 124 A N 1.823 124.372 122.820 -0.452 0.000 2.507 124 A HA 0.322 4.642 4.320 0.000 0.000 0.235 124 A C 0.323 177.634 177.584 -0.454 0.000 1.070 124 A CA 0.067 51.677 52.037 -0.713 0.000 0.768 124 A CB 0.125 18.133 19.000 -1.653 0.000 1.011 124 A HN 0.510 nan 8.150 nan 0.000 0.502 125 K N 0.412 120.671 120.400 -0.235 0.000 2.207 125 K HA 0.376 4.696 4.320 0.000 0.000 0.255 125 K C -0.014 176.709 176.600 0.205 0.000 0.941 125 K CA -0.399 55.901 56.287 0.023 0.000 0.825 125 K CB 1.705 34.211 32.500 0.011 0.000 1.119 125 K HN 0.735 nan 8.250 nan 0.000 0.430 126 T N 1.794 116.537 114.554 0.315 0.000 2.750 126 T HA -0.021 4.329 4.350 0.000 0.000 0.277 126 T C -0.480 174.382 174.700 0.270 0.000 0.996 126 T CA 0.507 62.819 62.100 0.352 0.000 1.195 126 T CB -0.386 68.599 68.868 0.195 0.000 0.963 126 T HN 0.458 nan 8.240 nan 0.000 0.516 127 T N 9.347 124.119 114.554 0.363 0.000 2.841 127 T HA 0.523 4.873 4.350 0.000 0.000 0.285 127 T C -2.669 172.250 174.700 0.365 0.000 0.991 127 T CA -1.059 61.210 62.100 0.282 0.000 0.966 127 T CB 2.022 71.017 68.868 0.212 0.000 0.962 127 T HN 0.496 nan 8.240 nan 0.000 0.438 128 P HA 0.275 nan 4.420 nan 0.000 0.275 128 P C -2.688 174.685 177.300 0.122 0.000 1.227 128 P CA -1.660 61.622 63.100 0.305 0.000 0.781 128 P CB 0.057 31.868 31.700 0.184 0.000 0.906 129 P HA 0.082 nan 4.420 nan 0.000 0.271 129 P C -0.445 176.789 177.300 -0.110 0.000 1.218 129 P CA 0.013 63.067 63.100 -0.077 0.000 0.780 129 P CB 0.543 32.049 31.700 -0.323 0.000 0.901 130 S N 1.215 116.819 115.700 -0.160 0.000 2.422 130 S HA 0.306 4.776 4.470 0.000 0.000 0.308 130 S C -0.010 174.227 174.600 -0.605 0.000 1.097 130 S CA -0.577 57.426 58.200 -0.327 0.000 1.099 130 S CB 0.302 63.320 63.200 -0.303 0.000 0.976 130 S HN 0.191 nan 8.310 nan 0.000 0.471 131 V N 5.510 125.129 119.914 -0.492 0.000 2.407 131 V HA 0.424 4.544 4.120 0.000 0.000 0.278 131 V C -1.160 174.721 176.094 -0.355 0.000 1.037 131 V CA -0.554 61.496 62.300 -0.417 0.000 0.900 131 V CB 0.344 32.033 31.823 -0.222 0.000 0.983 131 V HN 0.718 nan 8.190 nan 0.000 0.459 132 Y N 6.104 126.411 120.300 0.012 0.000 2.376 132 Y HA 0.553 5.103 4.550 0.000 0.000 0.340 132 Y C -2.035 173.889 175.900 0.041 0.000 0.965 132 Y CA -3.352 54.765 58.100 0.028 0.000 1.078 132 Y CB 1.624 40.105 38.460 0.035 0.000 1.193 132 Y HN 0.432 nan 8.280 nan 0.000 0.452 133 P HA 0.285 nan 4.420 nan 0.000 0.274 133 P C -0.958 176.436 177.300 0.157 0.000 1.260 133 P CA -0.184 63.018 63.100 0.169 0.000 0.793 133 P CB 1.616 33.407 31.700 0.153 0.000 1.048 134 L N 0.076 121.379 121.223 0.132 0.000 2.518 134 L HA 0.580 4.920 4.340 0.000 0.000 0.262 134 L C -0.464 176.406 176.870 -0.000 0.000 0.982 134 L CA -0.628 54.259 54.840 0.079 0.000 0.873 134 L CB 1.658 43.770 42.059 0.089 0.000 1.198 134 L HN 0.389 nan 8.230 nan 0.000 0.427 135 A N 4.419 127.253 122.820 0.022 0.000 2.356 135 A HA 0.926 5.246 4.320 0.000 0.000 0.310 135 A C -2.413 175.209 177.584 0.063 0.000 1.075 135 A CA -1.291 50.746 52.037 0.000 0.000 0.746 135 A CB 1.050 20.149 19.000 0.164 0.000 1.221 135 A HN 0.433 nan 8.150 nan 0.000 0.443 136 P HA 0.154 nan 4.420 nan 0.000 0.267 136 P C 0.623 177.990 177.300 0.112 0.000 1.201 136 P CA 0.612 63.758 63.100 0.077 0.000 0.775 136 P CB 0.931 32.680 31.700 0.082 0.000 0.854 137 G N 0.657 109.503 108.800 0.077 0.000 2.529 137 G HA2 -0.009 3.951 3.960 0.000 0.000 0.220 137 G HA3 -0.009 3.951 3.960 0.000 0.000 0.220 137 G C 1.407 176.341 174.900 0.057 0.000 1.976 137 G CA 0.144 45.285 45.100 0.069 0.000 0.789 137 G HN 0.479 nan 8.290 nan 0.000 0.695 138 S N 1.287 117.012 115.700 0.041 0.000 2.383 138 S HA 0.006 4.476 4.470 0.000 0.000 0.229 138 S C 1.788 176.408 174.600 0.034 0.000 1.030 138 S CA 1.040 59.259 58.200 0.032 0.000 1.002 138 S CB -0.301 62.913 63.200 0.024 0.000 0.829 138 S HN 0.688 nan 8.310 nan 0.000 0.467 139 A N 1.803 124.647 122.820 0.039 0.000 3.063 139 A HA 0.661 4.981 4.320 0.000 0.000 0.263 139 A C 0.623 178.240 177.584 0.055 0.000 1.736 139 A CA -0.290 51.771 52.037 0.040 0.000 1.408 139 A CB -0.993 18.028 19.000 0.036 0.000 1.108 139 A HN 0.450 nan 8.150 nan 0.000 0.621 140 A N 1.763 124.613 122.820 0.050 0.000 2.615 140 A HA 0.284 4.604 4.320 0.000 0.000 0.230 140 A C 0.888 178.510 177.584 0.063 0.000 1.062 140 A CA 0.333 52.403 52.037 0.056 0.000 0.758 140 A CB -0.041 18.976 19.000 0.028 0.000 0.995 140 A HN 0.964 nan 8.150 nan 0.000 0.511 141 Q N 0.784 120.633 119.800 0.083 0.000 2.369 141 Q HA 0.297 4.638 4.340 0.000 0.000 0.295 141 Q C -0.403 175.625 176.000 0.047 0.000 1.075 141 Q CA 0.621 56.478 55.803 0.090 0.000 0.941 141 Q CB -0.069 28.732 28.738 0.105 0.000 1.260 141 Q HN 0.560 nan 8.270 nan 0.000 0.417 142 T N 1.408 115.991 114.554 0.049 0.000 2.930 142 T HA 0.249 4.599 4.350 0.000 0.000 0.290 142 T C 0.225 174.943 174.700 0.029 0.000 1.052 142 T CA -0.964 61.154 62.100 0.030 0.000 1.017 142 T CB 0.952 69.836 68.868 0.027 0.000 1.137 142 T HN 0.560 nan 8.240 nan 0.000 0.511 143 N N 1.936 120.647 118.700 0.018 0.000 2.747 143 N HA 0.029 4.769 4.740 0.000 0.000 0.252 143 N C 0.674 176.194 175.510 0.017 0.000 1.352 143 N CA 0.010 53.069 53.050 0.016 0.000 0.960 143 N CB -0.312 38.181 38.487 0.009 0.000 1.303 143 N HN 0.615 nan 8.380 nan 0.000 0.518 144 S N -1.139 114.575 115.700 0.024 0.000 4.422 144 S HA 0.513 4.983 4.470 0.000 0.000 0.210 144 S C 0.072 174.686 174.600 0.023 0.000 1.082 144 S CA -0.587 57.625 58.200 0.020 0.000 1.813 144 S CB 1.100 64.311 63.200 0.018 0.000 0.877 144 S HN -0.103 nan 8.310 nan 0.000 0.755 145 M N 1.857 121.469 119.600 0.019 0.000 2.383 145 M HA 0.662 5.142 4.480 0.000 0.000 0.325 145 M C -0.882 175.428 176.300 0.017 0.000 1.092 145 M CA -0.629 54.678 55.300 0.011 0.000 0.961 145 M CB 1.561 34.157 32.600 -0.007 0.000 1.672 145 M HN 0.555 nan 8.290 nan 0.000 0.438 146 V N 2.383 122.308 119.914 0.017 0.000 2.815 146 V HA 0.760 4.880 4.120 0.000 0.000 0.314 146 V C -0.761 175.276 176.094 -0.094 0.000 1.064 146 V CA -0.101 62.206 62.300 0.011 0.000 0.952 146 V CB 2.379 34.280 31.823 0.130 0.000 1.020 146 V HN 0.942 nan 8.190 nan 0.000 0.439 147 T N 7.223 121.696 114.554 -0.134 0.000 2.864 147 T HA 0.543 4.893 4.350 0.000 0.000 0.299 147 T C -0.502 174.027 174.700 -0.286 0.000 1.011 147 T CA -0.199 61.781 62.100 -0.200 0.000 0.975 147 T CB 0.699 69.502 68.868 -0.107 0.000 0.962 147 T HN 0.558 nan 8.240 nan 0.000 0.448 148 L N 2.063 123.010 121.223 -0.459 0.000 2.375 148 L HA 0.907 5.247 4.340 0.000 0.000 0.268 148 L C 0.916 177.579 176.870 -0.344 0.000 1.058 148 L CA -0.761 53.777 54.840 -0.504 0.000 0.803 148 L CB 1.240 42.831 42.059 -0.781 0.000 1.212 148 L HN 0.736 nan 8.230 nan 0.000 0.451 149 G N -0.646 108.099 108.800 -0.091 0.000 2.798 149 G HA2 0.607 4.567 3.960 0.000 0.000 0.286 149 G HA3 0.607 4.567 3.960 0.000 0.000 0.286 149 G C -2.110 173.035 174.900 0.408 0.000 1.389 149 G CA -0.334 44.863 45.100 0.162 0.000 0.894 149 G HN 0.636 nan 8.290 nan 0.000 0.488 150 c N -0.572 118.273 118.600 0.407 0.000 2.880 150 c HA 0.713 5.283 4.570 0.000 0.000 0.320 150 c C -1.353 172.835 174.090 0.164 0.000 1.176 150 c CA -0.618 55.858 56.329 0.244 0.000 1.390 150 c CB 0.999 43.552 42.510 0.071 0.000 1.846 150 c HN 0.776 nan 8.230 nan 0.000 0.478 151 L N 5.421 126.711 121.223 0.112 0.000 2.342 151 L HA 0.676 5.016 4.340 0.000 0.000 0.276 151 L C -0.732 176.138 176.870 0.001 0.000 0.997 151 L CA -0.009 54.894 54.840 0.105 0.000 0.838 151 L CB 1.492 43.662 42.059 0.186 0.000 1.224 151 L HN 0.499 nan 8.230 nan 0.000 0.416 152 V N 5.436 125.353 119.914 0.004 0.000 2.320 152 V HA 0.408 4.528 4.120 0.000 0.000 0.265 152 V C 0.165 176.311 176.094 0.088 0.000 1.048 152 V CA -0.582 61.679 62.300 -0.065 0.000 0.865 152 V CB 0.710 32.432 31.823 -0.168 0.000 1.043 152 V HN 0.683 nan 8.190 nan 0.000 0.474 153 K N 3.494 123.914 120.400 0.033 0.000 2.207 153 K HA 0.605 4.925 4.320 0.000 0.000 0.255 153 K C 0.711 177.399 176.600 0.147 0.000 0.941 153 K CA 0.048 56.408 56.287 0.121 0.000 0.825 153 K CB 1.689 34.256 32.500 0.110 0.000 1.119 153 K HN 0.903 nan 8.250 nan 0.000 0.430 154 G N 3.993 112.879 108.800 0.142 0.000 2.372 154 G HA2 -0.281 3.679 3.960 0.000 0.000 0.297 154 G HA3 -0.281 3.679 3.960 0.000 0.000 0.297 154 G C -0.653 174.333 174.900 0.144 0.000 1.005 154 G CA 1.140 46.291 45.100 0.086 0.000 1.173 154 G HN 0.685 nan 8.290 nan 0.000 0.511 155 Y N -1.767 118.571 120.300 0.064 0.000 2.621 155 Y HA 0.895 5.445 4.550 0.000 0.000 0.334 155 Y C -0.415 175.655 175.900 0.283 0.000 1.074 155 Y CA -2.836 55.293 58.100 0.049 0.000 1.149 155 Y CB 1.586 39.912 38.460 -0.223 0.000 1.302 155 Y HN 0.515 nan 8.280 nan 0.000 0.501 156 F N 2.532 122.627 119.950 0.241 0.000 2.669 156 F HA 0.532 5.059 4.527 0.000 0.000 0.315 156 F C -3.063 172.980 175.800 0.405 0.000 1.109 156 F CA -1.780 56.382 58.000 0.271 0.000 1.028 156 F CB 2.087 41.169 39.000 0.136 0.000 1.287 156 F HN 0.468 nan 8.300 nan 0.000 0.452 157 P HA 0.299 nan 4.420 nan 0.000 0.332 157 P C -1.074 176.150 177.300 -0.128 0.000 1.298 157 P CA -0.185 62.417 63.100 -0.829 0.000 0.755 157 P CB 1.381 32.498 31.700 -0.972 0.000 1.465 158 E N -0.132 119.882 120.200 -0.310 0.000 2.349 158 E HA 0.334 4.684 4.350 0.000 0.000 0.262 158 E C -1.719 174.843 176.600 -0.064 0.000 1.088 158 E CA -1.230 55.061 56.400 -0.182 0.000 0.899 158 E CB 0.085 29.541 29.700 -0.407 0.000 1.044 158 E HN 0.463 nan 8.360 nan 0.000 0.420 159 P HA 0.358 nan 4.420 nan 0.000 0.319 159 P C -1.065 176.238 177.300 0.006 0.000 1.291 159 P CA -0.559 62.535 63.100 -0.010 0.000 0.817 159 P CB 1.150 32.824 31.700 -0.043 0.000 1.349 160 V N -4.255 115.591 119.914 -0.114 0.000 2.876 160 V HA 0.734 4.854 4.120 0.000 0.000 0.312 160 V C -0.608 175.396 176.094 -0.150 0.000 1.085 160 V CA -0.585 61.573 62.300 -0.237 0.000 0.945 160 V CB 1.374 32.852 31.823 -0.575 0.000 1.017 160 V HN 0.534 nan 8.190 nan 0.000 0.428 161 T N 2.538 117.010 114.554 -0.138 0.000 2.809 161 T HA 0.660 5.010 4.350 0.000 0.000 0.296 161 T C -0.432 174.182 174.700 -0.143 0.000 1.015 161 T CA -0.416 61.618 62.100 -0.110 0.000 0.954 161 T CB 1.210 70.029 68.868 -0.081 0.000 0.950 161 T HN 0.712 nan 8.240 nan 0.000 0.450 162 V N 4.462 124.294 119.914 -0.136 0.000 2.384 162 V HA 0.721 4.841 4.120 0.000 0.000 0.287 162 V C 0.342 176.334 176.094 -0.170 0.000 1.020 162 V CA -0.738 61.447 62.300 -0.192 0.000 0.850 162 V CB 1.403 33.119 31.823 -0.178 0.000 0.987 162 V HN 1.107 nan 8.190 nan 0.000 0.436 163 T N 0.307 114.713 114.554 -0.247 0.000 2.906 163 T HA 0.685 5.035 4.350 0.000 0.000 0.295 163 T C -1.332 173.189 174.700 -0.298 0.000 1.075 163 T CA -0.750 61.259 62.100 -0.152 0.000 1.005 163 T CB 1.724 70.547 68.868 -0.075 0.000 1.136 163 T HN 0.433 nan 8.240 nan 0.000 0.498 164 W N 1.110 122.386 121.300 -0.039 0.000 2.529 164 W HA 0.566 5.226 4.660 0.000 0.000 0.321 164 W C 0.045 176.550 176.519 -0.024 0.000 1.047 164 W CA -0.195 57.128 57.345 -0.036 0.000 1.216 164 W CB 0.853 30.284 29.460 -0.049 0.000 1.357 164 W HN 0.781 nan 8.180 nan 0.000 0.489 165 N N 2.173 120.995 118.700 0.204 0.000 2.696 165 N HA -0.224 4.516 4.740 0.000 0.000 0.256 165 N C 0.091 175.641 175.510 0.068 0.000 1.031 165 N CA 1.419 54.547 53.050 0.130 0.000 0.730 165 N CB -1.567 37.010 38.487 0.149 0.000 0.894 165 N HN 0.527 nan 8.380 nan 0.000 0.544 166 S N -1.820 113.892 115.700 0.020 0.000 3.425 166 S HA -0.154 4.316 4.470 0.000 0.000 0.377 166 S C 1.489 176.096 174.600 0.011 0.000 0.989 166 S CA 2.035 60.234 58.200 -0.001 0.000 1.183 166 S CB -1.492 61.708 63.200 0.001 0.000 0.908 166 S HN 1.520 nan 8.310 nan 0.000 0.472 167 G N -0.973 107.843 108.800 0.027 0.000 2.213 167 G HA2 -0.334 3.626 3.960 0.000 0.000 0.236 167 G HA3 -0.334 3.626 3.960 0.000 0.000 0.236 167 G C 0.944 175.869 174.900 0.041 0.000 0.991 167 G CA 0.608 45.725 45.100 0.029 0.000 0.629 167 G HN 0.738 nan 8.290 nan 0.000 0.517 168 S N -0.337 115.394 115.700 0.052 0.000 2.368 168 S HA 0.120 4.590 4.470 0.000 0.000 0.225 168 S C 0.900 175.530 174.600 0.050 0.000 1.030 168 S CA 1.064 59.292 58.200 0.048 0.000 0.999 168 S CB -0.040 63.192 63.200 0.054 0.000 0.844 168 S HN 0.381 nan 8.310 nan 0.000 0.459 169 L N 1.568 122.840 121.223 0.081 0.000 2.289 169 L HA 0.393 4.733 4.340 0.000 0.000 0.285 169 L C 0.744 177.650 176.870 0.061 0.000 1.049 169 L CA 0.144 55.020 54.840 0.059 0.000 0.804 169 L CB 1.496 43.597 42.059 0.070 0.000 1.195 169 L HN 0.139 nan 8.230 nan 0.000 0.428 170 S N -1.787 113.918 115.700 0.008 0.000 2.702 170 S HA 0.082 4.552 4.470 0.000 0.000 0.257 170 S C 1.039 175.611 174.600 -0.046 0.000 0.981 170 S CA -0.026 58.173 58.200 -0.002 0.000 1.414 170 S CB 0.196 63.401 63.200 0.009 0.000 1.239 170 S HN 0.345 nan 8.310 nan 0.000 0.676 171 S N 1.387 117.046 115.700 -0.068 0.000 2.412 171 S HA 0.315 4.785 4.470 0.000 0.000 0.223 171 S C 1.513 176.023 174.600 -0.149 0.000 1.048 171 S CA 0.865 59.013 58.200 -0.087 0.000 0.954 171 S CB -0.135 63.026 63.200 -0.066 0.000 0.840 171 S HN 0.726 nan 8.310 nan 0.000 0.503 172 G N 1.714 110.401 108.800 -0.189 0.000 3.814 172 G HA2 0.457 4.417 3.960 0.000 0.000 0.293 172 G HA3 0.457 4.417 3.960 0.000 0.000 0.293 172 G C -0.309 174.364 174.900 -0.379 0.000 1.243 172 G CA -0.150 44.785 45.100 -0.275 0.000 1.053 172 G HN 0.238 nan 8.290 nan 0.000 0.562 173 V N -0.017 119.690 119.914 -0.345 0.000 2.532 173 V HA 0.498 4.618 4.120 0.000 0.000 0.295 173 V C -0.583 175.284 176.094 -0.378 0.000 1.041 173 V CA -0.776 61.356 62.300 -0.281 0.000 0.926 173 V CB 1.409 33.201 31.823 -0.052 0.000 0.992 173 V HN 0.481 nan 8.190 nan 0.000 0.457 174 H N 0.976 119.967 119.070 -0.131 0.000 3.181 174 H HA 0.399 4.955 4.556 0.000 0.000 0.331 174 H C -0.839 174.254 175.328 -0.392 0.000 0.988 174 H CA -0.512 55.334 56.048 -0.337 0.000 1.449 174 H CB 1.580 31.046 29.762 -0.495 0.000 1.749 174 H HN 0.653 nan 8.280 nan 0.000 0.501 175 T N 4.547 118.991 114.554 -0.185 0.000 2.770 175 T HA 0.248 4.598 4.350 0.000 0.000 0.297 175 T C -0.145 174.444 174.700 -0.185 0.000 0.997 175 T CA -0.616 61.432 62.100 -0.087 0.000 0.949 175 T CB 0.039 68.910 68.868 0.004 0.000 0.941 175 T HN 0.189 nan 8.240 nan 0.000 0.457 176 F N 4.425 124.429 119.950 0.090 0.000 2.382 176 F HA 0.364 4.891 4.527 0.000 0.000 0.331 176 F C -1.419 174.417 175.800 0.060 0.000 1.121 176 F CA -2.452 55.584 58.000 0.060 0.000 1.183 176 F CB 0.088 39.120 39.000 0.053 0.000 1.207 176 F HN 0.315 nan 8.300 nan 0.000 0.555 177 P HA 0.129 nan 4.420 nan 0.000 0.268 177 P C -0.682 176.722 177.300 0.175 0.000 1.205 177 P CA -0.217 62.972 63.100 0.149 0.000 0.771 177 P CB 0.680 32.450 31.700 0.116 0.000 0.858 178 A N 3.009 125.924 122.820 0.158 0.000 2.310 178 A HA 0.502 4.822 4.320 0.000 0.000 0.260 178 A C 0.372 178.082 177.584 0.210 0.000 1.112 178 A CA -0.044 52.116 52.037 0.205 0.000 0.804 178 A CB 0.037 19.171 19.000 0.224 0.000 1.081 178 A HN 0.533 nan 8.150 nan 0.000 0.499 179 V N -2.029 118.016 119.914 0.218 0.000 3.159 179 V HA 0.692 4.812 4.120 0.000 0.000 0.308 179 V C -0.587 175.545 176.094 0.062 0.000 1.190 179 V CA -0.990 61.397 62.300 0.145 0.000 1.037 179 V CB 1.402 33.272 31.823 0.078 0.000 1.060 179 V HN 0.780 nan 8.190 nan 0.000 0.437 180 L N 2.104 123.307 121.223 -0.034 0.000 2.326 180 L HA 0.661 5.001 4.340 0.000 0.000 0.278 180 L C -0.098 176.699 176.870 -0.122 0.000 1.092 180 L CA 0.064 54.790 54.840 -0.190 0.000 0.810 180 L CB 1.331 43.273 42.059 -0.195 0.000 1.153 180 L HN 0.881 nan 8.230 nan 0.000 0.439 181 Q N 1.962 121.670 119.800 -0.152 0.000 2.374 181 Q HA 0.192 4.532 4.340 0.000 0.000 0.250 181 Q C -0.671 175.263 176.000 -0.110 0.000 0.918 181 Q CA -0.304 55.443 55.803 -0.092 0.000 0.778 181 Q CB 1.589 30.297 28.738 -0.050 0.000 1.328 181 Q HN 0.653 nan 8.270 nan 0.000 0.445 182 S N 3.968 119.609 115.700 -0.098 0.000 3.628 182 S HA -0.153 4.317 4.470 0.000 0.000 0.373 182 S C -0.292 174.218 174.600 -0.151 0.000 0.968 182 S CA 1.163 59.303 58.200 -0.100 0.000 1.215 182 S CB -1.060 62.098 63.200 -0.071 0.000 0.912 182 S HN 1.021 nan 8.310 nan 0.000 0.495 183 D N -1.411 118.874 120.400 -0.191 0.000 2.955 183 D HA -0.221 4.419 4.640 0.000 0.000 0.226 183 D C -0.029 176.062 176.300 -0.347 0.000 1.178 183 D CA 1.552 55.388 54.000 -0.273 0.000 0.808 183 D CB -1.014 39.630 40.800 -0.259 0.000 1.099 183 D HN 0.587 nan 8.370 nan 0.000 0.421 184 L N -0.863 120.174 121.223 -0.310 0.000 2.333 184 L HA 0.497 4.837 4.340 0.000 0.000 0.263 184 L C -0.186 176.436 176.870 -0.413 0.000 1.014 184 L CA -1.091 53.587 54.840 -0.270 0.000 0.820 184 L CB 1.383 43.367 42.059 -0.125 0.000 1.352 184 L HN -0.228 nan 8.230 nan 0.000 0.421 185 Y N -0.204 119.883 120.300 -0.355 0.000 2.334 185 Y HA 0.533 5.083 4.550 0.000 0.000 0.328 185 Y C 0.125 175.799 175.900 -0.377 0.000 1.130 185 Y CA -0.400 57.368 58.100 -0.553 0.000 1.163 185 Y CB 2.063 39.843 38.460 -1.134 0.000 1.207 185 Y HN 0.334 nan 8.280 nan 0.000 0.471 186 T N 5.977 120.584 114.554 0.088 0.000 2.928 186 T HA 0.624 4.974 4.350 0.000 0.000 0.296 186 T C -1.492 173.352 174.700 0.239 0.000 1.000 186 T CA -0.664 61.554 62.100 0.196 0.000 0.989 186 T CB 0.875 69.809 68.868 0.110 0.000 1.005 186 T HN 0.499 nan 8.240 nan 0.000 0.442 187 L N 1.167 122.557 121.223 0.277 0.000 2.568 187 L HA 0.995 5.335 4.340 0.000 0.000 0.257 187 L C -0.981 176.001 176.870 0.188 0.000 1.024 187 L CA -0.865 54.112 54.840 0.227 0.000 0.854 187 L CB 1.398 43.605 42.059 0.246 0.000 1.460 187 L HN 0.705 nan 8.230 nan 0.000 0.409 188 S N 0.375 116.217 115.700 0.237 0.000 2.599 188 S HA 0.849 5.319 4.470 0.000 0.000 0.287 188 S C -0.604 174.231 174.600 0.392 0.000 1.105 188 S CA -0.597 57.762 58.200 0.264 0.000 0.899 188 S CB 1.883 65.217 63.200 0.225 0.000 1.100 188 S HN 1.021 nan 8.310 nan 0.000 0.482 189 S N 0.601 116.513 115.700 0.354 0.000 2.542 189 S HA 0.823 5.293 4.470 0.000 0.000 0.293 189 S C -0.873 173.997 174.600 0.450 0.000 1.089 189 S CA -0.433 57.993 58.200 0.376 0.000 0.961 189 S CB 1.384 64.794 63.200 0.350 0.000 1.062 189 S HN 1.391 nan 8.310 nan 0.000 0.483 190 S N 2.459 118.349 115.700 0.317 0.000 2.526 190 S HA 0.797 5.267 4.470 0.000 0.000 0.293 190 S C -1.136 173.354 174.600 -0.184 0.000 1.092 190 S CA -0.652 57.627 58.200 0.131 0.000 0.980 190 S CB 1.517 64.862 63.200 0.241 0.000 1.048 190 S HN 0.823 nan 8.310 nan 0.000 0.483 191 V N 2.259 121.856 119.914 -0.528 0.000 2.735 191 V HA 0.754 4.874 4.120 0.000 0.000 0.310 191 V C -0.840 174.967 176.094 -0.479 0.000 1.061 191 V CA -0.124 61.753 62.300 -0.705 0.000 0.913 191 V CB 2.312 33.297 31.823 -1.396 0.000 1.005 191 V HN 1.098 nan 8.190 nan 0.000 0.428 192 T N 5.970 120.315 114.554 -0.348 0.000 2.912 192 T HA 0.508 4.858 4.350 0.000 0.000 0.326 192 T C -0.694 173.893 174.700 -0.188 0.000 1.080 192 T CA -0.217 61.743 62.100 -0.233 0.000 1.000 192 T CB 0.822 69.594 68.868 -0.160 0.000 1.008 192 T HN 0.954 nan 8.240 nan 0.000 0.473 193 V N 2.878 122.690 119.914 -0.170 0.000 2.715 193 V HA 0.796 4.916 4.120 0.000 0.000 0.310 193 V C -2.943 173.135 176.094 -0.026 0.000 1.054 193 V CA -3.295 58.948 62.300 -0.095 0.000 0.928 193 V CB 1.542 33.310 31.823 -0.091 0.000 1.007 193 V HN 0.382 nan 8.190 nan 0.000 0.437 194 P HA 0.098 nan 4.420 nan 0.000 0.266 194 P C 1.116 178.451 177.300 0.059 0.000 1.195 194 P CA 0.699 63.810 63.100 0.019 0.000 0.768 194 P CB 0.807 32.515 31.700 0.013 0.000 0.838 195 S N 1.351 117.090 115.700 0.065 0.000 2.419 195 S HA -0.187 4.283 4.470 0.000 0.000 0.235 195 S C 1.718 176.359 174.600 0.068 0.000 1.019 195 S CA 1.610 59.867 58.200 0.095 0.000 0.982 195 S CB -1.399 61.842 63.200 0.068 0.000 0.789 195 S HN 0.516 nan 8.310 nan 0.000 0.490 196 S N 0.076 115.801 115.700 0.042 0.000 2.547 196 S HA 0.004 4.474 4.470 0.000 0.000 0.235 196 S C 1.473 176.091 174.600 0.030 0.000 0.980 196 S CA 1.007 59.221 58.200 0.023 0.000 0.941 196 S CB -0.771 62.439 63.200 0.015 0.000 0.763 196 S HN 0.573 nan 8.310 nan 0.000 0.532 197 T N -0.241 114.351 114.554 0.065 0.000 3.042 197 T HA 0.206 4.556 4.350 0.000 0.000 0.245 197 T C -0.307 174.479 174.700 0.144 0.000 1.029 197 T CA 0.100 62.252 62.100 0.086 0.000 1.120 197 T CB -0.003 68.918 68.868 0.087 0.000 0.917 197 T HN 0.651 nan 8.240 nan 0.000 0.467 198 W N 2.259 123.549 121.300 -0.017 0.000 2.632 198 W HA 0.461 5.121 4.660 0.000 0.000 0.328 198 W C -2.782 173.733 176.519 -0.007 0.000 1.044 198 W CA -2.521 54.818 57.345 -0.011 0.000 1.225 198 W CB 1.808 31.254 29.460 -0.024 0.000 1.396 198 W HN -0.123 nan 8.180 nan 0.000 0.499 199 P HA -0.063 nan 4.420 nan 0.000 0.255 199 P C 1.559 178.643 177.300 -0.359 0.000 1.248 199 P CA 1.068 63.529 63.100 -1.064 0.000 0.807 199 P CB 0.353 31.379 31.700 -1.124 0.000 1.150 200 S N -0.679 114.890 115.700 -0.219 0.000 2.461 200 S HA -0.178 4.292 4.470 0.000 0.000 0.246 200 S C 0.559 175.135 174.600 -0.041 0.000 1.007 200 S CA 1.056 59.194 58.200 -0.104 0.000 0.976 200 S CB -0.835 62.326 63.200 -0.064 0.000 0.763 200 S HN 0.223 nan 8.310 nan 0.000 0.508 201 E N 1.505 121.705 120.200 -0.000 0.000 2.361 201 E HA 0.245 4.595 4.350 0.000 0.000 0.270 201 E C -0.702 175.983 176.600 0.141 0.000 0.911 201 E CA -0.335 56.100 56.400 0.059 0.000 0.818 201 E CB 1.777 31.516 29.700 0.065 0.000 1.332 201 E HN 0.411 nan 8.360 nan 0.000 0.402 202 T N -0.726 113.908 114.554 0.132 0.000 2.830 202 T HA -0.023 4.327 4.350 0.000 0.000 0.282 202 T C 0.160 175.006 174.700 0.243 0.000 1.024 202 T CA -0.161 62.058 62.100 0.199 0.000 1.144 202 T CB 0.116 69.065 68.868 0.136 0.000 1.035 202 T HN 0.109 nan 8.240 nan 0.000 0.507 203 V N 5.153 125.259 119.914 0.318 0.000 2.357 203 V HA 0.396 4.516 4.120 0.000 0.000 0.281 203 V C 0.369 176.655 176.094 0.320 0.000 1.015 203 V CA -0.757 61.703 62.300 0.266 0.000 0.827 203 V CB 1.643 33.540 31.823 0.123 0.000 1.018 203 V HN 1.184 nan 8.190 nan 0.000 0.432 204 T N 3.293 118.018 114.554 0.284 0.000 2.895 204 T HA 0.378 4.728 4.350 0.000 0.000 0.283 204 T C -0.281 174.456 174.700 0.063 0.000 1.014 204 T CA -0.356 61.856 62.100 0.186 0.000 1.037 204 T CB 1.596 70.512 68.868 0.081 0.000 1.006 204 T HN 0.786 nan 8.240 nan 0.000 0.468 205 c N 4.922 123.335 118.600 -0.311 0.000 2.303 205 c HA 0.557 5.127 4.570 0.000 0.000 0.326 205 c C -0.406 173.362 174.090 -0.537 0.000 1.285 205 c CA -1.023 54.712 56.329 -0.989 0.000 1.675 205 c CB -0.921 40.647 42.510 -1.570 0.000 2.289 205 c HN 0.807 nan 8.230 nan 0.000 0.512 206 N N 5.136 123.547 118.700 -0.481 0.000 2.437 206 N HA 0.419 5.159 4.740 0.000 0.000 0.259 206 N C -1.091 174.246 175.510 -0.288 0.000 0.983 206 N CA -0.282 52.596 53.050 -0.287 0.000 0.937 206 N CB 1.889 40.261 38.487 -0.191 0.000 1.122 206 N HN 0.565 nan 8.380 nan 0.000 0.499 207 V N 1.118 120.889 119.914 -0.237 0.000 2.409 207 V HA 0.619 4.739 4.120 0.000 0.000 0.291 207 V C -0.033 175.963 176.094 -0.163 0.000 1.020 207 V CA -0.882 61.284 62.300 -0.224 0.000 0.848 207 V CB 1.220 32.894 31.823 -0.248 0.000 0.990 207 V HN 0.779 nan 8.190 nan 0.000 0.430 208 A N 3.198 125.932 122.820 -0.143 0.000 2.318 208 A HA 0.733 5.053 4.320 0.000 0.000 0.324 208 A C -0.810 176.747 177.584 -0.044 0.000 1.170 208 A CA -0.419 51.567 52.037 -0.085 0.000 0.810 208 A CB 0.652 19.607 19.000 -0.074 0.000 1.198 208 A HN 0.926 nan 8.150 nan 0.000 0.484 209 H N 4.000 122.988 119.070 -0.137 0.000 2.645 209 H HA 0.420 4.976 4.556 0.000 0.000 0.257 209 H C -2.409 172.873 175.328 -0.075 0.000 1.269 209 H CA -2.378 53.594 56.048 -0.126 0.000 1.409 209 H CB 1.049 30.739 29.762 -0.119 0.000 1.434 209 H HN 0.325 nan 8.280 nan 0.000 0.505 210 P HA -0.290 nan 4.420 nan 0.000 0.218 210 P C 1.404 178.543 177.300 -0.269 0.000 1.165 210 P CA 2.759 65.776 63.100 -0.139 0.000 0.922 210 P CB 0.145 31.796 31.700 -0.083 0.000 0.794 211 A N -0.366 122.195 122.820 -0.432 0.000 1.927 211 A HA -0.254 4.066 4.320 0.000 0.000 0.220 211 A C 2.133 179.469 177.584 -0.414 0.000 1.185 211 A CA 2.800 54.575 52.037 -0.437 0.000 0.639 211 A CB -1.602 17.123 19.000 -0.459 0.000 0.820 211 A HN 0.406 nan 8.150 nan 0.000 0.451 212 S N -1.935 113.406 115.700 -0.598 0.000 2.557 212 S HA 0.308 4.779 4.470 0.000 0.000 0.223 212 S C 0.515 175.039 174.600 -0.128 0.000 0.969 212 S CA 0.627 58.687 58.200 -0.233 0.000 0.927 212 S CB -0.274 62.892 63.200 -0.057 0.000 0.806 212 S HN 0.810 nan 8.310 nan 0.000 0.489 213 S N 1.770 117.379 115.700 -0.150 0.000 3.550 213 S HA -0.133 4.337 4.470 0.000 0.000 0.372 213 S C 0.352 174.923 174.600 -0.049 0.000 0.966 213 S CA 0.933 59.083 58.200 -0.083 0.000 1.229 213 S CB -2.418 60.745 63.200 -0.062 0.000 0.917 213 S HN 1.120 nan 8.310 nan 0.000 0.496 214 T N -2.158 112.375 114.554 -0.036 0.000 2.916 214 T HA 0.819 5.169 4.350 0.000 0.000 0.292 214 T C -0.983 173.708 174.700 -0.016 0.000 1.055 214 T CA -1.010 61.084 62.100 -0.010 0.000 1.009 214 T CB 2.500 71.381 68.868 0.022 0.000 1.118 214 T HN 0.244 nan 8.240 nan 0.000 0.497 215 K N 0.874 121.257 120.400 -0.028 0.000 2.550 215 K HA 0.686 5.006 4.320 0.000 0.000 0.252 215 K C -2.048 174.520 176.600 -0.053 0.000 0.943 215 K CA -0.614 55.645 56.287 -0.048 0.000 0.806 215 K CB 2.018 34.492 32.500 -0.045 0.000 1.289 215 K HN 0.699 nan 8.250 nan 0.000 0.435 216 V N 2.798 122.666 119.914 -0.077 0.000 2.971 216 V HA 0.543 4.663 4.120 0.000 0.000 0.309 216 V C -1.206 174.828 176.094 -0.100 0.000 1.130 216 V CA -0.923 61.331 62.300 -0.077 0.000 0.964 216 V CB 2.391 34.166 31.823 -0.080 0.000 1.029 216 V HN 0.830 nan 8.190 nan 0.000 0.427 217 D N 2.559 122.913 120.400 -0.076 0.000 2.342 217 D HA 0.536 5.176 4.640 0.000 0.000 0.243 217 D C -0.797 175.465 176.300 -0.062 0.000 1.019 217 D CA -0.590 53.359 54.000 -0.083 0.000 0.864 217 D CB 2.483 43.252 40.800 -0.052 0.000 1.315 217 D HN 0.188 nan 8.370 nan 0.000 0.468 218 K N 1.705 122.058 120.400 -0.077 0.000 2.613 218 K HA 0.203 4.523 4.320 0.000 0.000 0.248 218 K C -0.676 175.943 176.600 0.031 0.000 0.959 218 K CA -0.565 55.709 56.287 -0.022 0.000 0.855 218 K CB 2.150 34.628 32.500 -0.038 0.000 1.143 218 K HN 0.339 nan 8.250 nan 0.000 0.437 219 K N 4.170 124.617 120.400 0.078 0.000 2.276 219 K HA 0.238 4.558 4.320 0.000 0.000 0.283 219 K C 0.117 176.827 176.600 0.183 0.000 1.044 219 K CA -0.504 55.865 56.287 0.137 0.000 0.944 219 K CB 0.583 33.157 32.500 0.124 0.000 1.012 219 K HN 0.373 nan 8.250 nan 0.000 0.472 220 I N 7.030 127.748 120.570 0.248 0.000 2.227 220 I HA 0.016 4.186 4.170 0.000 0.000 0.297 220 I C 0.213 176.587 176.117 0.428 0.000 1.173 220 I CA -0.340 61.111 61.300 0.251 0.000 1.356 220 I CB -0.476 37.579 38.000 0.090 0.000 1.485 220 I HN 0.347 nan 8.210 nan 0.000 0.604 221 V N 5.647 125.756 119.914 0.326 0.000 2.555 221 V HA 0.397 4.517 4.120 0.000 0.000 0.286 221 V C -1.948 174.376 176.094 0.384 0.000 1.044 221 V CA -1.507 60.981 62.300 0.313 0.000 1.026 221 V CB 0.260 32.184 31.823 0.169 0.000 0.981 221 V HN 0.451 nan 8.190 nan 0.000 0.480 222 P HA 0.148 nan 4.420 nan 0.000 0.265 222 P C 0.040 177.460 177.300 0.199 0.000 1.193 222 P CA 0.248 63.566 63.100 0.364 0.000 0.765 222 P CB 0.677 32.335 31.700 -0.069 0.000 0.823 223 A N 3.643 126.583 122.820 0.200 0.000 2.537 223 A HA -0.007 4.313 4.320 0.000 0.000 0.260 223 A C 1.647 179.277 177.584 0.076 0.000 1.082 223 A CA -0.077 52.031 52.037 0.118 0.000 0.765 223 A CB -0.389 18.673 19.000 0.104 0.000 1.019 223 A HN 0.715 nan 8.150 nan 0.000 0.507 224 D N 1.829 122.262 120.400 0.054 0.000 2.123 224 D HA -0.144 4.496 4.640 0.000 0.000 0.196 224 D C 0.932 177.247 176.300 0.025 0.000 0.992 224 D CA 1.619 55.638 54.000 0.031 0.000 0.833 224 D CB -0.241 40.575 40.800 0.026 0.000 0.954 224 D HN 0.473 nan 8.370 nan 0.000 0.455 225 C N 0.000 119.317 119.300 0.028 0.000 2.653 225 C HA 0.000 4.460 4.460 0.000 0.000 0.325 225 C CA 0.000 59.032 59.018 0.023 0.000 1.963 225 C CB 0.000 27.750 27.740 0.017 0.000 2.134 225 C HN 0.000 nan 8.230 nan 0.000 0.568