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 3hzy_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVKLVESGGG LVQPGGSLRL ScATSGFTFT DYYMSWVRQP PGKALKWLAF DATA SEQUENCE IAKGYTTEYS ASVKGRFTIS RDNSQSFLYL QLRAEDSATY YcARDINPGL DATA SEQUENCE DYWGQGTSVT VSRAKTTPPS VYPLAPXXXX XXSMVTLGcL VKGYFPEPVT DATA SEQUENCE VTWNSGSLSS GVHTFPAVLQ SDLYTLSSSV TVPSSTWPSE TVTcNVAHPA DATA SEQUENCE SSTKVDKKIV PXXXXXXXR 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.554 176.600 -0.077 0.000 1.382 1 E CA 0.000 56.375 56.400 -0.042 0.000 0.976 1 E CB 0.000 29.690 29.700 -0.016 0.000 0.812 2 V N 1.966 121.759 119.914 -0.202 0.000 2.637 2 V HA 0.309 4.259 4.120 -0.285 0.000 0.296 2 V C -0.091 175.924 176.094 -0.132 0.000 1.046 2 V CA 0.075 62.227 62.300 -0.248 0.000 1.066 2 V CB 0.552 31.873 31.823 -0.838 0.000 0.968 2 V HN 0.582 nan 8.190 nan 0.000 0.483 3 K N 5.226 125.613 120.400 -0.023 0.000 2.468 3 K HA 0.745 4.895 4.320 -0.285 0.000 0.252 3 K C -1.605 174.999 176.600 0.007 0.000 0.932 3 K CA -0.631 55.652 56.287 -0.007 0.000 0.794 3 K CB 2.368 34.857 32.500 -0.019 0.000 1.241 3 K HN 0.473 nan 8.250 nan 0.000 0.428 4 L N 2.515 123.741 121.223 0.006 0.000 2.409 4 L HA 0.582 4.751 4.340 -0.285 0.000 0.272 4 L C -1.068 175.783 176.870 -0.032 0.000 0.980 4 L CA -1.203 53.621 54.840 -0.027 0.000 0.826 4 L CB 2.035 44.092 42.059 -0.004 0.000 1.268 4 L HN 0.266 nan 8.230 nan 0.000 0.407 5 V N 2.008 121.863 119.914 -0.099 0.000 2.443 5 V HA 0.327 4.276 4.120 -0.285 0.000 0.293 5 V C -0.317 175.732 176.094 -0.076 0.000 1.021 5 V CA -0.690 61.572 62.300 -0.063 0.000 0.848 5 V CB 1.853 33.635 31.823 -0.068 0.000 0.998 5 V HN 0.678 nan 8.190 nan 0.000 0.424 6 E N 2.052 122.260 120.200 0.013 0.000 2.349 6 E HA 0.725 4.904 4.350 -0.285 0.000 0.265 6 E C -0.088 176.547 176.600 0.058 0.000 1.064 6 E CA 0.031 56.480 56.400 0.080 0.000 0.886 6 E CB 1.546 31.361 29.700 0.190 0.000 1.036 6 E HN 0.650 nan 8.360 nan 0.000 0.413 7 S N -0.347 115.401 115.700 0.081 0.000 2.625 7 S HA 0.649 4.948 4.470 -0.285 0.000 0.271 7 S C 0.092 174.717 174.600 0.042 0.000 1.161 7 S CA 0.037 58.268 58.200 0.051 0.000 0.820 7 S CB 1.330 64.562 63.200 0.054 0.000 1.137 7 S HN 0.853 nan 8.310 nan 0.000 0.470 8 G N 0.323 109.127 108.800 0.005 0.000 2.231 8 G HA2 -0.051 3.738 3.960 -0.285 0.000 0.206 8 G HA3 -0.051 3.738 3.960 -0.285 0.000 0.206 8 G C 0.604 175.456 174.900 -0.080 0.000 0.996 8 G CA 0.121 45.204 45.100 -0.029 0.000 0.645 8 G HN 1.306 nan 8.290 nan 0.000 0.498 9 G N 0.124 108.879 108.800 -0.076 0.000 2.491 9 G HA2 0.692 4.481 3.960 -0.285 0.000 0.242 9 G HA3 0.692 4.481 3.960 -0.285 0.000 0.242 9 G C 0.557 175.406 174.900 -0.085 0.000 1.266 9 G CA 0.929 45.972 45.100 -0.096 0.000 0.844 9 G HN 1.574 nan 8.290 nan 0.000 0.571 10 G N -0.156 108.591 108.800 -0.088 0.000 2.428 10 G HA2 0.491 4.280 3.960 -0.285 0.000 0.305 10 G HA3 0.491 4.280 3.960 -0.285 0.000 0.305 10 G C -1.651 173.215 174.900 -0.057 0.000 1.260 10 G CA -0.663 44.391 45.100 -0.076 0.000 0.853 10 G HN 1.086 nan 8.290 nan 0.000 0.480 11 L N 0.520 121.724 121.223 -0.031 0.000 2.312 11 L HA 0.863 5.033 4.340 -0.285 0.000 0.281 11 L C -0.303 176.580 176.870 0.022 0.000 1.070 11 L CA -0.783 54.067 54.840 0.018 0.000 0.805 11 L CB 1.398 43.503 42.059 0.077 0.000 1.174 11 L HN 0.881 nan 8.230 nan 0.000 0.434 12 V N 5.200 125.136 119.914 0.037 0.000 2.932 12 V HA 0.432 4.381 4.120 -0.285 0.000 0.307 12 V C -0.593 175.529 176.094 0.047 0.000 1.147 12 V CA -0.565 61.749 62.300 0.022 0.000 0.951 12 V CB 2.286 34.097 31.823 -0.019 0.000 1.031 12 V HN 0.936 nan 8.190 nan 0.000 0.426 13 Q N 5.401 125.224 119.800 0.039 0.000 2.394 13 Q HA 0.334 4.503 4.340 -0.285 0.000 0.248 13 Q C -2.391 173.631 176.000 0.037 0.000 0.992 13 Q CA -1.481 54.348 55.803 0.043 0.000 0.888 13 Q CB 0.708 29.464 28.738 0.030 0.000 1.257 13 Q HN 0.530 nan 8.270 nan 0.000 0.462 14 P HA -0.068 nan 4.420 nan 0.000 0.263 14 P C 0.390 177.707 177.300 0.028 0.000 1.195 14 P CA 1.167 64.291 63.100 0.040 0.000 0.762 14 P CB 0.355 32.077 31.700 0.037 0.000 0.799 15 G N 2.021 110.839 108.800 0.029 0.000 2.217 15 G HA2 -0.171 3.618 3.960 -0.285 0.000 0.246 15 G HA3 -0.171 3.618 3.960 -0.285 0.000 0.246 15 G C 0.665 175.572 174.900 0.012 0.000 0.990 15 G CA -0.129 44.983 45.100 0.021 0.000 0.627 15 G HN 0.871 nan 8.290 nan 0.000 0.522 16 G N -0.256 108.548 108.800 0.008 0.000 2.611 16 G HA2 0.559 4.348 3.960 -0.285 0.000 0.273 16 G HA3 0.559 4.348 3.960 -0.285 0.000 0.273 16 G C 0.078 174.963 174.900 -0.026 0.000 1.305 16 G CA 0.828 45.922 45.100 -0.009 0.000 1.010 16 G HN 0.923 nan 8.290 nan 0.000 0.509 17 S N -1.525 114.145 115.700 -0.049 0.000 2.600 17 S HA 0.730 5.029 4.470 -0.285 0.000 0.300 17 S C -1.176 173.355 174.600 -0.116 0.000 1.087 17 S CA -0.376 57.774 58.200 -0.084 0.000 0.965 17 S CB 1.793 64.948 63.200 -0.076 0.000 1.089 17 S HN 0.631 nan 8.310 nan 0.000 0.496 18 L N 1.755 122.871 121.223 -0.179 0.000 2.592 18 L HA 0.552 4.721 4.340 -0.285 0.000 0.258 18 L C -1.193 175.519 176.870 -0.264 0.000 0.926 18 L CA -0.275 54.444 54.840 -0.201 0.000 0.885 18 L CB 1.900 43.826 42.059 -0.221 0.000 1.380 18 L HN 0.711 nan 8.230 nan 0.000 0.415 19 R N 4.342 124.720 120.500 -0.203 0.000 2.437 19 R HA 0.778 4.948 4.340 -0.285 0.000 0.310 19 R C -1.532 174.673 176.300 -0.158 0.000 0.955 19 R CA -0.580 55.405 56.100 -0.192 0.000 0.851 19 R CB 1.013 31.248 30.300 -0.108 0.000 1.161 19 R HN 0.735 nan 8.270 nan 0.000 0.446 20 L N 2.758 123.829 121.223 -0.254 0.000 2.360 20 L HA 0.528 4.697 4.340 -0.285 0.000 0.271 20 L C 0.080 177.009 176.870 0.098 0.000 1.057 20 L CA -0.717 54.005 54.840 -0.196 0.000 0.803 20 L CB 1.812 43.535 42.059 -0.560 0.000 1.207 20 L HN 0.778 nan 8.230 nan 0.000 0.445 21 S N 0.058 115.884 115.700 0.211 0.000 2.599 21 S HA 0.626 4.925 4.470 -0.285 0.000 0.287 21 S C -1.008 173.687 174.600 0.159 0.000 1.105 21 S CA -0.826 57.503 58.200 0.215 0.000 0.899 21 S CB 2.010 65.371 63.200 0.268 0.000 1.100 21 S HN 0.737 nan 8.310 nan 0.000 0.482 22 c N 2.306 120.814 118.600 -0.154 0.000 2.571 22 c HA 0.800 5.200 4.570 -0.285 0.000 0.343 22 c C 0.123 173.734 174.090 -0.798 0.000 1.082 22 c CA -0.015 56.115 56.329 -0.331 0.000 1.339 22 c CB -0.423 41.875 42.510 -0.353 0.000 1.893 22 c HN 1.246 nan 8.230 nan 0.000 0.445 23 A N 4.829 127.100 122.820 -0.914 0.000 2.328 23 A HA 0.788 4.938 4.320 -0.285 0.000 0.284 23 A C 0.419 177.660 177.584 -0.572 0.000 1.160 23 A CA 0.295 51.611 52.037 -1.201 0.000 0.818 23 A CB 0.539 18.994 19.000 -0.907 0.000 1.087 23 A HN 1.407 nan 8.150 nan 0.000 0.504 24 T N -0.433 113.808 114.554 -0.521 0.000 2.916 24 T HA 0.861 5.040 4.350 -0.285 0.000 0.292 24 T C -0.312 174.203 174.700 -0.308 0.000 1.055 24 T CA 0.111 62.042 62.100 -0.282 0.000 1.009 24 T CB 1.571 70.362 68.868 -0.128 0.000 1.118 24 T HN 2.032 nan 8.240 nan 0.000 0.497 25 S N -0.582 114.986 115.700 -0.220 0.000 2.615 25 S HA 0.676 4.975 4.470 -0.285 0.000 0.268 25 S C 0.612 175.143 174.600 -0.115 0.000 1.146 25 S CA -0.030 58.024 58.200 -0.244 0.000 0.818 25 S CB 0.767 63.880 63.200 -0.144 0.000 1.111 25 S HN 2.536 nan 8.310 nan 0.000 0.465 26 G N 0.001 108.740 108.800 -0.101 0.000 2.175 26 G HA2 0.029 3.819 3.960 -0.285 0.000 0.244 26 G HA3 0.029 3.819 3.960 -0.285 0.000 0.244 26 G C -0.176 174.796 174.900 0.119 0.000 0.982 26 G CA 0.628 45.734 45.100 0.010 0.000 0.641 26 G HN 2.112 nan 8.290 nan 0.000 0.527 27 F N -2.216 117.694 119.950 -0.067 0.000 2.741 27 F HA 0.694 5.060 4.527 -0.269 0.000 0.311 27 F C -0.256 175.590 175.800 0.077 0.000 1.149 27 F CA -0.888 57.094 58.000 -0.030 0.000 0.930 27 F CB 0.497 39.393 39.000 -0.172 0.000 1.312 27 F HN 0.013 nan 8.300 nan 0.000 0.450 28 T N 3.571 118.281 114.554 0.260 0.000 2.848 28 T HA 0.080 4.259 4.350 -0.285 0.000 0.283 28 T C 0.733 175.631 174.700 0.330 0.000 0.919 28 T CA 0.084 62.306 62.100 0.204 0.000 1.071 28 T CB -0.363 68.645 68.868 0.233 0.000 0.912 28 T HN 0.578 nan 8.240 nan 0.000 0.570 29 F N 4.005 123.883 119.950 -0.119 0.000 2.087 29 F HA -0.225 4.139 4.527 -0.270 0.000 0.299 29 F C 2.607 178.582 175.800 0.292 0.000 1.100 29 F CA 2.247 60.238 58.000 -0.015 0.000 1.226 29 F CB -0.734 38.176 39.000 -0.150 0.000 0.983 29 F HN 0.597 nan 8.300 nan 0.000 0.479 30 T N -3.114 111.556 114.554 0.192 0.000 3.035 30 T HA -0.114 4.066 4.350 -0.285 0.000 0.268 30 T C 1.464 176.224 174.700 0.101 0.000 1.109 30 T CA 1.158 63.350 62.100 0.152 0.000 1.119 30 T CB -0.529 68.489 68.868 0.250 0.000 0.900 30 T HN 0.178 nan 8.240 nan 0.000 0.503 31 D N 0.315 120.791 120.400 0.127 0.000 2.312 31 D HA 0.085 4.555 4.640 -0.285 0.000 0.211 31 D C -0.397 175.764 176.300 -0.232 0.000 0.964 31 D CA 0.695 54.652 54.000 -0.072 0.000 0.877 31 D CB -0.071 40.643 40.800 -0.144 0.000 0.924 31 D HN 0.541 nan 8.370 nan 0.000 0.515 32 Y N -0.617 119.706 120.300 0.038 0.000 2.393 32 Y HA 0.254 4.624 4.550 -0.300 0.000 0.341 32 Y C 0.028 175.954 175.900 0.044 0.000 0.988 32 Y CA -1.340 56.779 58.100 0.032 0.000 1.078 32 Y CB 0.884 39.350 38.460 0.009 0.000 1.203 32 Y HN -0.217 nan 8.280 nan 0.000 0.453 33 Y N 2.872 123.136 120.300 -0.059 0.000 2.550 33 Y HA 0.153 4.648 4.550 -0.092 0.000 0.343 33 Y C 0.190 176.044 175.900 -0.076 0.000 1.245 33 Y CA -0.520 57.500 58.100 -0.133 0.000 1.462 33 Y CB 0.314 38.573 38.460 -0.335 0.000 1.340 33 Y HN 0.341 nan 8.280 nan 0.000 0.604 34 M N 1.528 121.185 119.600 0.095 0.000 2.457 34 M HA 0.370 4.679 4.480 -0.285 0.000 0.300 34 M C -0.612 175.745 176.300 0.094 0.000 1.141 34 M CA -0.728 54.591 55.300 0.032 0.000 0.901 34 M CB 2.136 34.733 32.600 -0.005 0.000 1.687 34 M HN 0.482 nan 8.290 nan 0.000 0.449 35 S N 0.966 116.667 115.700 0.002 0.000 2.566 35 S HA 0.721 5.020 4.470 -0.285 0.000 0.298 35 S C -1.659 172.852 174.600 -0.148 0.000 1.083 35 S CA -0.576 57.698 58.200 0.123 0.000 0.978 35 S CB 1.522 64.923 63.200 0.334 0.000 1.073 35 S HN 0.594 nan 8.310 nan 0.000 0.491 36 W N 1.256 122.561 121.300 0.009 0.000 2.606 36 W HA 0.696 5.191 4.660 -0.275 0.000 0.332 36 W C -0.894 175.610 176.519 -0.026 0.000 1.052 36 W CA -0.487 56.871 57.345 0.022 0.000 1.223 36 W CB 1.322 30.826 29.460 0.073 0.000 1.383 36 W HN 0.290 nan 8.180 nan 0.000 0.524 37 V N 3.534 123.674 119.914 0.377 0.000 2.841 37 V HA 0.610 4.559 4.120 -0.285 0.000 0.310 37 V C -0.292 175.998 176.094 0.326 0.000 1.090 37 V CA -1.307 61.188 62.300 0.324 0.000 0.930 37 V CB 1.928 33.990 31.823 0.398 0.000 1.014 37 V HN 0.629 nan 8.190 nan 0.000 0.425 38 R N 2.705 123.278 120.500 0.122 0.000 2.912 38 R HA 0.870 5.039 4.340 -0.285 0.000 0.262 38 R C -1.100 175.214 176.300 0.023 0.000 1.057 38 R CA -0.954 55.059 56.100 -0.145 0.000 0.981 38 R CB 2.264 32.096 30.300 -0.781 0.000 1.201 38 R HN 0.626 nan 8.270 nan 0.000 0.484 39 Q N 1.262 121.045 119.800 -0.029 0.000 2.406 39 Q HA 0.363 4.532 4.340 -0.285 0.000 0.244 39 Q C -2.714 173.297 176.000 0.018 0.000 0.884 39 Q CA -2.011 53.830 55.803 0.065 0.000 0.813 39 Q CB 2.624 31.479 28.738 0.196 0.000 1.368 39 Q HN 0.470 nan 8.270 nan 0.000 0.439 40 P HA 0.181 nan 4.420 nan 0.000 0.271 40 P C -2.572 174.759 177.300 0.053 0.000 1.218 40 P CA -1.110 62.012 63.100 0.037 0.000 0.780 40 P CB 0.039 31.766 31.700 0.045 0.000 0.901 41 P HA -0.028 nan 4.420 nan 0.000 0.260 41 P C 1.030 178.368 177.300 0.063 0.000 1.172 41 P CA 1.603 64.741 63.100 0.064 0.000 0.760 41 P CB -0.248 31.498 31.700 0.076 0.000 0.773 42 G N 1.829 110.664 108.800 0.058 0.000 2.155 42 G HA2 -0.269 3.520 3.960 -0.285 0.000 0.257 42 G HA3 -0.269 3.520 3.960 -0.285 0.000 0.257 42 G C 0.190 175.118 174.900 0.047 0.000 0.983 42 G CA 0.206 45.337 45.100 0.052 0.000 0.676 42 G HN 0.548 nan 8.290 nan 0.000 0.528 43 K N -0.458 119.972 120.400 0.050 0.000 2.279 43 K HA 0.814 4.963 4.320 -0.285 0.000 0.238 43 K C 0.456 177.086 176.600 0.050 0.000 1.084 43 K CA -0.364 55.951 56.287 0.047 0.000 0.885 43 K CB 1.536 34.065 32.500 0.048 0.000 1.319 43 K HN 0.457 nan 8.250 nan 0.000 0.494 44 A N 0.903 123.753 122.820 0.050 0.000 2.332 44 A HA 0.375 4.524 4.320 -0.285 0.000 0.258 44 A C 0.072 177.704 177.584 0.079 0.000 1.087 44 A CA -0.495 51.575 52.037 0.055 0.000 0.802 44 A CB -0.078 18.953 19.000 0.052 0.000 1.042 44 A HN 0.567 nan 8.150 nan 0.000 0.489 45 L N 0.715 121.993 121.223 0.092 0.000 2.483 45 L HA 0.226 4.396 4.340 -0.285 0.000 0.276 45 L C 0.729 177.699 176.870 0.166 0.000 1.213 45 L CA 0.464 55.395 54.840 0.150 0.000 0.843 45 L CB 0.295 42.453 42.059 0.165 0.000 1.107 45 L HN 0.745 nan 8.230 nan 0.000 0.487 46 K N 2.875 123.392 120.400 0.194 0.000 2.640 46 K HA 0.145 4.294 4.320 -0.285 0.000 0.245 46 K C -1.296 175.454 176.600 0.249 0.000 0.962 46 K CA -0.659 55.741 56.287 0.189 0.000 0.896 46 K CB 1.003 33.566 32.500 0.105 0.000 1.147 46 K HN 0.505 nan 8.250 nan 0.000 0.445 47 W N 6.427 127.809 121.300 0.137 0.000 2.210 47 W HA 0.116 4.610 4.660 -0.277 0.000 0.330 47 W C -0.264 176.340 176.519 0.141 0.000 1.334 47 W CA 0.069 57.504 57.345 0.149 0.000 1.227 47 W CB 0.541 30.079 29.460 0.130 0.000 1.178 47 W HN 0.670 nan 8.180 nan 0.000 0.560 48 L N 4.329 125.088 121.223 -0.773 0.000 2.600 48 L HA 0.531 4.700 4.340 -0.285 0.000 0.213 48 L C 0.736 176.900 176.870 -1.177 0.000 1.045 48 L CA 0.262 54.714 54.840 -0.646 0.000 0.863 48 L CB -0.443 41.548 42.059 -0.113 0.000 1.189 48 L HN 0.526 nan 8.230 nan 0.000 0.484 49 A N 0.113 122.042 122.820 -1.485 0.000 2.597 49 A HA 0.606 4.755 4.320 -0.285 0.000 0.292 49 A C -1.838 175.606 177.584 -0.233 0.000 1.057 49 A CA -0.428 51.050 52.037 -0.931 0.000 0.674 49 A CB 1.349 20.096 19.000 -0.423 0.000 1.278 49 A HN 0.094 nan 8.150 nan 0.000 0.416 50 F N -0.370 119.628 119.950 0.081 0.000 2.664 50 F HA 0.922 5.313 4.527 -0.227 0.000 0.317 50 F C -1.007 174.810 175.800 0.029 0.000 1.108 50 F CA -1.702 56.410 58.000 0.185 0.000 0.957 50 F CB 0.793 40.041 39.000 0.415 0.000 1.365 50 F HN 0.781 nan 8.300 nan 0.000 0.475 51 I N 0.704 121.551 120.570 0.461 0.000 3.322 51 I HA 0.598 4.597 4.170 -0.285 0.000 0.313 51 I C 1.170 177.285 176.117 -0.005 0.000 1.129 51 I CA -0.444 61.000 61.300 0.241 0.000 0.963 51 I CB 2.076 40.183 38.000 0.179 0.000 1.273 51 I HN 1.169 nan 8.210 nan 0.000 0.473 52 A N 2.252 124.911 122.820 -0.269 0.000 4.539 52 A HA -0.331 3.818 4.320 -0.285 0.000 0.239 52 A C 1.452 178.939 177.584 -0.161 0.000 0.598 52 A CA 2.482 54.420 52.037 -0.164 0.000 1.074 52 A CB -1.360 17.579 19.000 -0.102 0.000 1.100 52 A HN 0.693 nan 8.150 nan 0.000 0.547 53 K N -1.500 118.771 120.400 -0.215 0.000 2.374 53 K HA 0.325 4.474 4.320 -0.285 0.000 0.196 53 K C 1.276 177.761 176.600 -0.191 0.000 1.023 53 K CA 0.899 57.086 56.287 -0.167 0.000 1.103 53 K CB -0.150 32.249 32.500 -0.169 0.000 0.848 53 K HN 1.579 nan 8.250 nan 0.000 0.528 54 G N 1.590 110.207 108.800 -0.306 0.000 2.160 54 G HA2 -0.325 3.464 3.960 -0.285 0.000 0.251 54 G HA3 -0.325 3.464 3.960 -0.285 0.000 0.251 54 G C -0.187 174.668 174.900 -0.075 0.000 1.008 54 G CA 0.196 45.171 45.100 -0.209 0.000 0.724 54 G HN 0.272 nan 8.290 nan 0.000 0.514 55 Y N -1.405 118.865 120.300 -0.050 0.000 3.825 55 Y HA -0.281 4.098 4.550 -0.284 0.000 0.221 55 Y C 1.702 177.596 175.900 -0.010 0.000 1.195 55 Y CA 1.417 59.491 58.100 -0.043 0.000 1.699 55 Y CB -2.830 35.633 38.460 0.005 0.000 1.531 55 Y HN 1.060 nan 8.280 nan 0.000 0.640 56 T N -1.838 112.758 114.554 0.070 0.000 2.860 56 T HA 0.556 4.735 4.350 -0.285 0.000 0.299 56 T C 0.648 175.413 174.700 0.108 0.000 1.045 56 T CA -0.132 62.021 62.100 0.089 0.000 1.071 56 T CB 2.192 71.097 68.868 0.063 0.000 0.985 56 T HN 0.472 nan 8.240 nan 0.000 0.537 57 T N -0.726 113.889 114.554 0.102 0.000 2.932 57 T HA 0.716 4.895 4.350 -0.285 0.000 0.289 57 T C -1.100 173.549 174.700 -0.086 0.000 1.039 57 T CA -1.021 61.091 62.100 0.020 0.000 1.024 57 T CB 1.911 70.793 68.868 0.023 0.000 1.090 57 T HN 0.691 nan 8.240 nan 0.000 0.496 58 E N 0.619 120.582 120.200 -0.394 0.000 2.383 58 E HA 0.442 4.621 4.350 -0.285 0.000 0.275 58 E C -1.663 174.598 176.600 -0.566 0.000 0.918 58 E CA -0.574 55.609 56.400 -0.363 0.000 0.764 58 E CB 2.542 31.911 29.700 -0.552 0.000 1.252 58 E HN 0.784 nan 8.360 nan 0.000 0.449 59 Y N -0.364 119.912 120.300 -0.040 0.000 2.553 59 Y HA 0.248 4.632 4.550 -0.276 0.000 0.347 59 Y C 0.592 176.489 175.900 -0.006 0.000 1.019 59 Y CA -0.971 57.056 58.100 -0.121 0.000 1.032 59 Y CB 1.918 40.328 38.460 -0.082 0.000 1.284 59 Y HN 0.437 nan 8.280 nan 0.000 0.466 60 S N 0.401 116.125 115.700 0.040 0.000 2.585 60 S HA 0.378 4.677 4.470 -0.285 0.000 0.273 60 S C 1.125 175.778 174.600 0.088 0.000 1.339 60 S CA -0.213 58.091 58.200 0.173 0.000 1.028 60 S CB 1.422 64.694 63.200 0.120 0.000 0.906 60 S HN 0.924 nan 8.310 nan 0.000 0.528 61 A N 2.077 124.948 122.820 0.085 0.000 2.019 61 A HA -0.059 4.090 4.320 -0.285 0.000 0.219 61 A C 2.391 179.958 177.584 -0.029 0.000 1.164 61 A CA 1.697 53.751 52.037 0.028 0.000 0.644 61 A CB -1.536 17.486 19.000 0.036 0.000 0.805 61 A HN 1.302 nan 8.150 nan 0.000 0.449 62 S N -0.279 115.399 115.700 -0.037 0.000 2.419 62 S HA -0.101 4.198 4.470 -0.285 0.000 0.233 62 S C 1.459 175.925 174.600 -0.223 0.000 1.016 62 S CA 1.562 59.706 58.200 -0.094 0.000 0.974 62 S CB -0.723 62.438 63.200 -0.065 0.000 0.786 62 S HN 1.202 nan 8.310 nan 0.000 0.492 63 V N -2.774 116.973 119.914 -0.279 0.000 3.548 63 V HA 0.467 4.416 4.120 -0.285 0.000 0.279 63 V C 0.391 176.274 176.094 -0.352 0.000 1.446 63 V CA -0.346 61.625 62.300 -0.548 0.000 1.023 63 V CB -0.704 30.564 31.823 -0.925 0.000 0.820 63 V HN 0.233 nan 8.190 nan 0.000 0.438 64 K N 2.347 122.627 120.400 -0.200 0.000 2.530 64 K HA 0.357 4.506 4.320 -0.285 0.000 0.280 64 K C 1.284 177.744 176.600 -0.233 0.000 1.004 64 K CA 1.635 57.785 56.287 -0.229 0.000 1.071 64 K CB -0.139 32.309 32.500 -0.087 0.000 0.876 64 K HN 1.155 nan 8.250 nan 0.000 0.487 65 G N 3.182 111.803 108.800 -0.298 0.000 2.179 65 G HA2 -0.320 3.469 3.960 -0.285 0.000 0.260 65 G HA3 -0.320 3.469 3.960 -0.285 0.000 0.260 65 G C 0.928 175.757 174.900 -0.118 0.000 0.977 65 G CA 0.639 45.631 45.100 -0.180 0.000 0.641 65 G HN 0.672 nan 8.290 nan 0.000 0.533 66 R N -1.846 118.589 120.500 -0.109 0.000 2.444 66 R HA 0.466 4.635 4.340 -0.285 0.000 0.201 66 R C 0.055 176.541 176.300 0.310 0.000 0.861 66 R CA 0.027 56.158 56.100 0.051 0.000 1.034 66 R CB 0.393 30.680 30.300 -0.021 0.000 1.347 66 R HN 0.159 nan 8.270 nan 0.000 0.659 67 F N 0.340 120.195 119.950 -0.158 0.000 2.458 67 F HA 0.479 4.833 4.527 -0.287 0.000 0.330 67 F C -0.172 175.572 175.800 -0.093 0.000 1.082 67 F CA -0.952 56.992 58.000 -0.094 0.000 0.995 67 F CB 2.127 41.121 39.000 -0.009 0.000 1.170 67 F HN -0.261 nan 8.300 nan 0.000 0.478 68 T N 3.987 118.655 114.554 0.190 0.000 2.881 68 T HA 0.467 4.646 4.350 -0.285 0.000 0.291 68 T C -0.561 174.318 174.700 0.299 0.000 0.990 68 T CA -0.378 61.880 62.100 0.262 0.000 0.976 68 T CB 1.386 70.324 68.868 0.116 0.000 0.970 68 T HN 0.483 nan 8.240 nan 0.000 0.438 69 I N 3.762 124.586 120.570 0.422 0.000 2.385 69 I HA 0.667 4.667 4.170 -0.285 0.000 0.294 69 I C -0.015 176.277 176.117 0.291 0.000 0.988 69 I CA 0.090 61.583 61.300 0.322 0.000 1.265 69 I CB 0.725 38.879 38.000 0.257 0.000 1.388 69 I HN 0.817 nan 8.210 nan 0.000 0.480 70 S N 7.102 123.004 115.700 0.337 0.000 2.625 70 S HA 0.731 5.030 4.470 -0.285 0.000 0.271 70 S C -1.090 173.739 174.600 0.380 0.000 1.161 70 S CA -1.055 57.322 58.200 0.295 0.000 0.820 70 S CB 2.105 65.445 63.200 0.233 0.000 1.137 70 S HN 0.850 nan 8.310 nan 0.000 0.470 71 R N 0.074 120.759 120.500 0.307 0.000 2.651 71 R HA 0.672 4.841 4.340 -0.285 0.000 0.278 71 R C -2.230 174.242 176.300 0.287 0.000 1.010 71 R CA -0.632 55.680 56.100 0.353 0.000 0.896 71 R CB 1.489 31.980 30.300 0.317 0.000 1.211 71 R HN 0.634 nan 8.270 nan 0.000 0.456 72 D N 1.065 121.664 120.400 0.332 0.000 2.441 72 D HA 0.256 4.725 4.640 -0.285 0.000 0.231 72 D C -0.213 176.182 176.300 0.158 0.000 1.073 72 D CA -0.579 53.546 54.000 0.207 0.000 0.850 72 D CB 1.214 42.155 40.800 0.234 0.000 1.062 72 D HN 0.655 nan 8.370 nan 0.000 0.524 73 N N 0.889 119.667 118.700 0.130 0.000 2.409 73 N HA -0.108 4.462 4.740 -0.285 0.000 0.179 73 N C 1.758 177.333 175.510 0.107 0.000 1.032 73 N CA 0.641 53.811 53.050 0.199 0.000 0.898 73 N CB 0.277 38.820 38.487 0.092 0.000 0.971 73 N HN 0.389 nan 8.380 nan 0.000 0.441 74 S N 1.312 117.038 115.700 0.043 0.000 2.356 74 S HA -0.236 4.063 4.470 -0.285 0.000 0.223 74 S C 1.579 176.168 174.600 -0.019 0.000 1.032 74 S CA 1.084 59.291 58.200 0.011 0.000 1.005 74 S CB -0.352 62.843 63.200 -0.008 0.000 0.867 74 S HN 0.506 nan 8.310 nan 0.000 0.449 75 Q N 0.039 119.810 119.800 -0.048 0.000 2.159 75 Q HA 0.470 4.639 4.340 -0.285 0.000 0.217 75 Q C -0.402 175.547 176.000 -0.085 0.000 0.818 75 Q CA 0.141 55.902 55.803 -0.070 0.000 1.008 75 Q CB 0.429 29.092 28.738 -0.125 0.000 1.148 75 Q HN 0.332 nan 8.270 nan 0.000 0.491 76 S N 0.319 115.852 115.700 -0.279 0.000 3.797 76 S HA -0.139 4.160 4.470 -0.285 0.000 0.374 76 S C -0.704 173.331 174.600 -0.942 0.000 0.970 76 S CA 0.321 57.903 58.200 -1.031 0.000 1.177 76 S CB -1.621 61.124 63.200 -0.759 0.000 0.891 76 S HN 0.463 nan 8.310 nan 0.000 0.491 77 F N 0.403 119.871 119.950 -0.803 0.000 2.492 77 F HA 0.779 5.136 4.527 -0.283 0.000 0.327 77 F C 0.087 175.671 175.800 -0.360 0.000 1.079 77 F CA -1.290 56.365 58.000 -0.575 0.000 0.967 77 F CB 1.407 40.104 39.000 -0.504 0.000 1.169 77 F HN 0.265 nan 8.300 nan 0.000 0.472 78 L N 3.616 124.702 121.223 -0.229 0.000 2.329 78 L HA 0.587 4.756 4.340 -0.285 0.000 0.279 78 L C -1.776 175.084 176.870 -0.017 0.000 1.014 78 L CA -0.576 54.282 54.840 0.029 0.000 0.814 78 L CB 0.971 43.034 42.059 0.007 0.000 1.257 78 L HN 0.453 nan 8.230 nan 0.000 0.424 79 Y N 4.418 125.007 120.300 0.481 0.000 2.524 79 Y HA 0.701 5.081 4.550 -0.283 0.000 0.344 79 Y C -0.886 175.230 175.900 0.360 0.000 1.012 79 Y CA -0.815 57.528 58.100 0.406 0.000 1.068 79 Y CB 2.034 40.620 38.460 0.210 0.000 1.249 79 Y HN 0.506 nan 8.280 nan 0.000 0.468 80 L N 2.899 124.161 121.223 0.065 0.000 2.406 80 L HA 0.495 4.664 4.340 -0.285 0.000 0.270 80 L C -0.943 175.721 176.870 -0.344 0.000 0.982 80 L CA -0.582 54.032 54.840 -0.376 0.000 0.843 80 L CB 1.350 42.607 42.059 -1.336 0.000 1.225 80 L HN 0.677 nan 8.230 nan 0.000 0.412 81 Q N 4.144 123.824 119.800 -0.199 0.000 2.259 81 Q HA 0.867 5.036 4.340 -0.285 0.000 0.246 81 Q C -1.709 174.056 176.000 -0.392 0.000 0.920 81 Q CA 0.030 55.694 55.803 -0.233 0.000 0.895 81 Q CB 1.276 29.947 28.738 -0.111 0.000 1.220 81 Q HN 0.732 nan 8.270 nan 0.000 0.439 82 L N 2.389 123.662 121.223 0.084 0.000 2.789 82 L HA 0.529 4.699 4.340 -0.285 0.000 0.258 82 L C -1.055 175.867 176.870 0.087 0.000 0.966 82 L CA -0.870 54.037 54.840 0.111 0.000 0.916 82 L CB 1.826 43.923 42.059 0.064 0.000 1.475 82 L HN 0.851 nan 8.230 nan 0.000 0.418 83 R N 1.187 121.749 120.500 0.102 0.000 2.817 83 R HA 0.797 4.966 4.340 -0.285 0.000 0.268 83 R C 0.198 176.553 176.300 0.092 0.000 1.027 83 R CA -0.113 56.034 56.100 0.079 0.000 0.928 83 R CB 1.716 32.053 30.300 0.061 0.000 1.228 83 R HN 0.590 nan 8.270 nan 0.000 0.469 84 A N 0.984 123.852 122.820 0.080 0.000 1.948 84 A HA -0.201 3.948 4.320 -0.285 0.000 0.220 84 A C 1.525 179.166 177.584 0.094 0.000 1.177 84 A CA 1.975 54.065 52.037 0.089 0.000 0.636 84 A CB -0.631 18.414 19.000 0.076 0.000 0.815 84 A HN 0.826 nan 8.150 nan 0.000 0.449 85 E N 0.596 120.844 120.200 0.081 0.000 2.333 85 E HA -0.106 4.073 4.350 -0.285 0.000 0.198 85 E C 0.956 177.618 176.600 0.103 0.000 1.007 85 E CA 1.075 57.520 56.400 0.076 0.000 0.845 85 E CB -0.153 29.578 29.700 0.052 0.000 0.766 85 E HN 0.601 nan 8.360 nan 0.000 0.507 86 D N -0.163 120.324 120.400 0.144 0.000 2.355 86 D HA 0.026 4.495 4.640 -0.285 0.000 0.218 86 D C -0.072 176.387 176.300 0.266 0.000 1.004 86 D CA 0.250 54.395 54.000 0.241 0.000 0.880 86 D CB 0.112 41.100 40.800 0.313 0.000 0.911 86 D HN -0.050 nan 8.370 nan 0.000 0.528 87 S N 0.630 116.439 115.700 0.181 0.000 2.515 87 S HA 0.420 4.719 4.470 -0.285 0.000 0.285 87 S C 0.294 174.985 174.600 0.152 0.000 1.265 87 S CA -0.194 58.107 58.200 0.168 0.000 1.079 87 S CB 0.866 64.144 63.200 0.131 0.000 0.877 87 S HN 0.372 nan 8.310 nan 0.000 0.493 88 A N 3.317 126.248 122.820 0.184 0.000 2.489 88 A HA 0.564 4.713 4.320 -0.285 0.000 0.293 88 A C -0.553 177.096 177.584 0.109 0.000 1.004 88 A CA -0.950 51.132 52.037 0.075 0.000 0.626 88 A CB 0.436 19.375 19.000 -0.102 0.000 1.345 88 A HN 0.501 nan 8.150 nan 0.000 0.447 89 T N 1.465 116.010 114.554 -0.016 0.000 2.817 89 T HA 0.563 4.742 4.350 -0.285 0.000 0.293 89 T C -1.180 173.411 174.700 -0.181 0.000 0.964 89 T CA 0.683 62.743 62.100 -0.066 0.000 1.085 89 T CB -0.093 68.665 68.868 -0.183 0.000 0.921 89 T HN 0.332 nan 8.240 nan 0.000 0.502 90 Y N 2.232 122.436 120.300 -0.160 0.000 2.331 90 Y HA 0.475 4.853 4.550 -0.286 0.000 0.338 90 Y C -0.397 175.532 175.900 0.048 0.000 0.992 90 Y CA -1.111 57.002 58.100 0.021 0.000 1.121 90 Y CB 0.871 39.357 38.460 0.043 0.000 1.184 90 Y HN 0.571 nan 8.280 nan 0.000 0.469 91 Y N 1.771 122.362 120.300 0.486 0.000 2.409 91 Y HA 0.532 4.912 4.550 -0.283 0.000 0.339 91 Y C 0.240 176.266 175.900 0.209 0.000 1.033 91 Y CA -1.368 56.958 58.100 0.378 0.000 1.094 91 Y CB 1.240 39.970 38.460 0.450 0.000 1.210 91 Y HN 0.702 nan 8.280 nan 0.000 0.456 92 c N 0.822 119.410 118.600 -0.020 0.000 2.366 92 c HA 1.002 5.402 4.570 -0.285 0.000 0.345 92 c C -0.033 173.842 174.090 -0.358 0.000 1.209 92 c CA -0.746 55.239 56.329 -0.572 0.000 2.050 92 c CB 0.107 41.973 42.510 -1.073 0.000 2.359 92 c HN 1.007 nan 8.230 nan 0.000 0.527 93 A N 2.939 125.472 122.820 -0.477 0.000 2.455 93 A HA 0.754 4.903 4.320 -0.285 0.000 0.300 93 A C -0.476 176.881 177.584 -0.379 0.000 1.040 93 A CA -0.631 51.054 52.037 -0.587 0.000 0.697 93 A CB 0.953 19.243 19.000 -1.184 0.000 1.265 93 A HN 1.011 nan 8.150 nan 0.000 0.407 94 R N 1.735 122.048 120.500 -0.312 0.000 2.370 94 R HA 0.199 4.368 4.340 -0.285 0.000 0.309 94 R C -0.719 175.459 176.300 -0.204 0.000 1.059 94 R CA -0.070 55.862 56.100 -0.280 0.000 0.981 94 R CB 0.371 30.375 30.300 -0.493 0.000 0.972 94 R HN 0.872 nan 8.270 nan 0.000 0.437 95 D N 3.050 123.389 120.400 -0.100 0.000 2.511 95 D HA 0.204 4.674 4.640 -0.285 0.000 0.283 95 D C 0.417 176.693 176.300 -0.041 0.000 1.198 95 D CA -0.574 53.380 54.000 -0.076 0.000 1.097 95 D CB 0.601 41.384 40.800 -0.029 0.000 1.160 95 D HN 0.519 nan 8.370 nan 0.000 0.589 96 I N -0.898 119.519 120.570 -0.254 0.000 2.945 96 I HA 0.351 4.350 4.170 -0.285 0.000 0.292 96 I C -0.027 175.858 176.117 -0.386 0.000 1.093 96 I CA -0.575 60.512 61.300 -0.355 0.000 1.336 96 I CB 0.497 38.146 38.000 -0.586 0.000 1.435 96 I HN 0.046 nan 8.210 nan 0.000 0.593 97 N N 3.880 122.357 118.700 -0.372 0.000 2.682 97 N HA 0.426 4.995 4.740 -0.285 0.000 0.252 97 N C -2.160 173.156 175.510 -0.324 0.000 1.081 97 N CA -2.460 50.324 53.050 -0.444 0.000 0.844 97 N CB 1.247 39.290 38.487 -0.739 0.000 1.167 97 N HN 0.319 nan 8.380 nan 0.000 0.523 98 P HA 0.023 nan 4.420 nan 0.000 0.220 98 P C 1.123 178.336 177.300 -0.145 0.000 1.148 98 P CA 0.853 63.823 63.100 -0.217 0.000 0.803 98 P CB 0.211 31.802 31.700 -0.181 0.000 0.782 99 G N -0.958 107.759 108.800 -0.139 0.000 2.744 99 G HA2 -0.009 3.781 3.960 -0.285 0.000 0.211 99 G HA3 -0.009 3.781 3.960 -0.285 0.000 0.211 99 G C 0.372 175.209 174.900 -0.104 0.000 1.143 99 G CA -0.052 44.984 45.100 -0.105 0.000 0.788 99 G HN 0.232 nan 8.290 nan 0.000 0.534 100 L N 2.226 123.442 121.223 -0.012 0.000 2.315 100 L HA 0.235 4.405 4.340 -0.285 0.000 0.278 100 L C 0.734 177.605 176.870 0.002 0.000 1.088 100 L CA -0.650 54.145 54.840 -0.075 0.000 0.899 100 L CB 1.214 43.182 42.059 -0.152 0.000 1.277 100 L HN 0.127 nan 8.230 nan 0.000 0.431 101 D N 0.993 121.345 120.400 -0.079 0.000 2.323 101 D HA -0.104 4.365 4.640 -0.285 0.000 0.209 101 D C -0.088 175.964 176.300 -0.413 0.000 0.973 101 D CA 0.774 54.665 54.000 -0.181 0.000 0.874 101 D CB 0.123 40.817 40.800 -0.176 0.000 0.930 101 D HN 0.250 nan 8.370 nan 0.000 0.521 102 Y N -1.565 118.701 120.300 -0.056 0.000 2.504 102 Y HA 0.459 4.830 4.550 -0.299 0.000 0.344 102 Y C -1.056 174.836 175.900 -0.014 0.000 1.023 102 Y CA -1.266 56.845 58.100 0.019 0.000 1.020 102 Y CB 1.513 39.898 38.460 -0.124 0.000 1.282 102 Y HN -0.243 nan 8.280 nan 0.000 0.454 103 W N 0.910 122.236 121.300 0.043 0.000 2.844 103 W HA 0.708 5.200 4.660 -0.280 0.000 0.340 103 W C 0.344 176.903 176.519 0.067 0.000 1.093 103 W CA -1.254 56.099 57.345 0.014 0.000 1.212 103 W CB 1.448 30.853 29.460 -0.091 0.000 1.422 103 W HN 0.693 nan 8.180 nan 0.000 0.515 104 G N 1.187 110.174 108.800 0.310 0.000 2.621 104 G HA2 0.218 4.007 3.960 -0.285 0.000 0.271 104 G HA3 0.218 4.007 3.960 -0.285 0.000 0.271 104 G C 0.696 175.822 174.900 0.378 0.000 1.236 104 G CA -0.285 44.970 45.100 0.259 0.000 0.958 104 G HN 0.512 nan 8.290 nan 0.000 0.512 105 Q N -0.407 119.552 119.800 0.264 0.000 2.389 105 Q HA 0.234 4.403 4.340 -0.285 0.000 0.204 105 Q C 0.879 177.037 176.000 0.263 0.000 0.944 105 Q CA 1.080 57.037 55.803 0.257 0.000 0.908 105 Q CB -0.372 28.447 28.738 0.135 0.000 1.002 105 Q HN 1.866 nan 8.270 nan 0.000 0.493 106 G N 0.288 109.193 108.800 0.175 0.000 2.692 106 G HA2 -0.152 3.637 3.960 -0.285 0.000 0.686 106 G HA3 -0.152 3.637 3.960 -0.285 0.000 0.686 106 G C -1.103 173.765 174.900 -0.054 0.000 1.243 106 G CA -0.133 44.878 45.100 -0.149 0.000 0.782 106 G HN 0.355 nan 8.290 nan 0.000 0.625 107 T N -0.170 114.371 114.554 -0.022 0.000 2.861 107 T HA 0.694 4.874 4.350 -0.285 0.000 0.287 107 T C 0.314 175.024 174.700 0.016 0.000 1.003 107 T CA 0.597 62.701 62.100 0.008 0.000 0.977 107 T CB 1.459 70.349 68.868 0.036 0.000 0.996 107 T HN 1.656 nan 8.240 nan 0.000 0.448 108 S N 3.108 118.803 115.700 -0.008 0.000 2.554 108 S HA 0.698 4.998 4.470 -0.285 0.000 0.278 108 S C -0.735 173.869 174.600 0.006 0.000 1.242 108 S CA -0.483 57.723 58.200 0.010 0.000 1.051 108 S CB 0.481 63.664 63.200 -0.028 0.000 0.986 108 S HN 0.591 nan 8.310 nan 0.000 0.502 109 V N 4.466 124.419 119.914 0.065 0.000 2.531 109 V HA 0.473 4.422 4.120 -0.285 0.000 0.301 109 V C -0.303 175.823 176.094 0.054 0.000 1.034 109 V CA -0.662 61.652 62.300 0.022 0.000 0.865 109 V CB 2.024 33.835 31.823 -0.020 0.000 0.995 109 V HN 0.957 nan 8.190 nan 0.000 0.424 110 T N 4.157 118.719 114.554 0.013 0.000 2.792 110 T HA 0.517 4.697 4.350 -0.285 0.000 0.280 110 T C -0.396 174.351 174.700 0.078 0.000 0.990 110 T CA -0.382 61.744 62.100 0.043 0.000 0.960 110 T CB 1.632 70.481 68.868 -0.032 0.000 0.939 110 T HN 0.330 nan 8.240 nan 0.000 0.439 111 V N 3.608 123.588 119.914 0.110 0.000 2.318 111 V HA 0.727 4.676 4.120 -0.285 0.000 0.271 111 V C 0.099 176.279 176.094 0.143 0.000 1.030 111 V CA -0.329 62.036 62.300 0.108 0.000 0.844 111 V CB 0.722 32.605 31.823 0.099 0.000 1.015 111 V HN 0.944 nan 8.190 nan 0.000 0.460 112 S N 4.355 120.151 115.700 0.160 0.000 2.552 112 S HA 0.471 4.770 4.470 -0.285 0.000 0.272 112 S C 0.353 175.026 174.600 0.121 0.000 1.150 112 S CA -0.753 57.551 58.200 0.174 0.000 0.849 112 S CB 1.888 65.288 63.200 0.333 0.000 1.113 112 S HN 0.622 nan 8.310 nan 0.000 0.458 113 R N 1.036 121.570 120.500 0.057 0.000 2.240 113 R HA 0.257 4.426 4.340 -0.285 0.000 0.203 113 R C 1.168 177.458 176.300 -0.017 0.000 1.011 113 R CA 0.785 56.897 56.100 0.020 0.000 1.007 113 R CB -0.304 29.995 30.300 -0.002 0.000 0.911 113 R HN 0.693 nan 8.270 nan 0.000 0.468 114 A N 1.985 124.751 122.820 -0.090 0.000 2.448 114 A HA 0.020 4.169 4.320 -0.285 0.000 0.239 114 A C 0.052 177.561 177.584 -0.125 0.000 1.080 114 A CA 0.029 51.903 52.037 -0.272 0.000 0.779 114 A CB 0.236 18.758 19.000 -0.796 0.000 1.026 114 A HN 0.131 nan 8.150 nan 0.000 0.499 115 K N 0.302 120.629 120.400 -0.121 0.000 2.144 115 K HA 0.319 4.468 4.320 -0.285 0.000 0.270 115 K C -0.408 176.308 176.600 0.193 0.000 1.005 115 K CA -0.281 56.030 56.287 0.039 0.000 0.932 115 K CB 0.611 33.118 32.500 0.012 0.000 1.021 115 K HN 0.656 nan 8.250 nan 0.000 0.462 116 T N 2.940 117.632 114.554 0.231 0.000 2.853 116 T HA 0.094 4.273 4.350 -0.285 0.000 0.298 116 T C -0.698 174.154 174.700 0.252 0.000 0.978 116 T CA 0.204 62.482 62.100 0.296 0.000 1.152 116 T CB 0.435 69.420 68.868 0.195 0.000 0.914 116 T HN 0.531 nan 8.240 nan 0.000 0.539 117 T N 6.566 121.318 114.554 0.330 0.000 2.879 117 T HA 0.465 4.644 4.350 -0.285 0.000 0.290 117 T C -2.687 172.159 174.700 0.243 0.000 0.993 117 T CA -1.453 60.788 62.100 0.234 0.000 0.975 117 T CB 1.860 70.836 68.868 0.179 0.000 0.981 117 T HN 0.222 nan 8.240 nan 0.000 0.439 118 P HA 0.331 nan 4.420 nan 0.000 0.274 118 P C -2.554 174.755 177.300 0.015 0.000 1.231 118 P CA -1.701 61.477 63.100 0.129 0.000 0.790 118 P CB -0.298 31.471 31.700 0.114 0.000 0.951 119 P HA 0.127 nan 4.420 nan 0.000 0.274 119 P C -0.677 176.564 177.300 -0.098 0.000 1.237 119 P CA -0.039 63.024 63.100 -0.062 0.000 0.793 119 P CB 0.576 32.147 31.700 -0.215 0.000 0.977 120 S N 0.321 115.938 115.700 -0.137 0.000 2.508 120 S HA 0.396 4.696 4.470 -0.285 0.000 0.284 120 S C -0.136 174.134 174.600 -0.551 0.000 1.192 120 S CA -0.595 57.392 58.200 -0.356 0.000 1.070 120 S CB 0.759 63.728 63.200 -0.384 0.000 1.004 120 S HN 0.197 nan 8.310 nan 0.000 0.493 121 V N 4.441 124.008 119.914 -0.579 0.000 2.378 121 V HA 0.417 4.366 4.120 -0.285 0.000 0.288 121 V C -1.411 174.441 176.094 -0.404 0.000 1.016 121 V CA -0.632 61.424 62.300 -0.407 0.000 0.840 121 V CB 0.337 32.027 31.823 -0.222 0.000 0.994 121 V HN 0.773 nan 8.190 nan 0.000 0.431 122 Y N 6.133 126.448 120.300 0.025 0.000 2.429 122 Y HA 0.605 4.985 4.550 -0.285 0.000 0.342 122 Y C -2.149 173.784 175.900 0.054 0.000 1.004 122 Y CA -3.213 54.911 58.100 0.039 0.000 1.075 122 Y CB 1.866 40.352 38.460 0.043 0.000 1.214 122 Y HN 0.399 nan 8.280 nan 0.000 0.455 123 P HA 0.273 nan 4.420 nan 0.000 0.278 123 P C -1.059 176.346 177.300 0.176 0.000 1.238 123 P CA -0.211 63.003 63.100 0.190 0.000 0.794 123 P CB 1.509 33.317 31.700 0.180 0.000 0.955 124 L N 2.142 123.464 121.223 0.164 0.000 2.318 124 L HA 0.696 4.865 4.340 -0.285 0.000 0.277 124 L C 0.151 177.058 176.870 0.061 0.000 1.008 124 L CA -0.548 54.359 54.840 0.111 0.000 0.846 124 L CB 1.396 43.522 42.059 0.110 0.000 1.220 124 L HN 0.437 nan 8.230 nan 0.000 0.423 125 A N 5.046 127.907 122.820 0.069 0.000 2.475 125 A HA 1.000 5.150 4.320 -0.285 0.000 0.301 125 A C -2.656 174.979 177.584 0.084 0.000 1.059 125 A CA -0.977 51.094 52.037 0.057 0.000 0.710 125 A CB 1.850 20.978 19.000 0.213 0.000 1.288 125 A HN 0.455 nan 8.150 nan 0.000 0.408 134 M N 2.233 121.839 119.600 0.010 0.000 2.716 134 M HA 0.718 5.028 4.480 -0.285 0.000 0.307 134 M C -0.813 175.485 176.300 -0.004 0.000 1.223 134 M CA -0.664 54.636 55.300 -0.000 0.000 0.871 134 M CB 1.416 34.006 32.600 -0.016 0.000 1.739 134 M HN 0.337 nan 8.290 nan 0.000 0.475 135 V N 0.771 120.667 119.914 -0.030 0.000 2.656 135 V HA 0.660 4.609 4.120 -0.285 0.000 0.307 135 V C -0.905 175.092 176.094 -0.161 0.000 1.051 135 V CA -0.136 62.124 62.300 -0.068 0.000 0.893 135 V CB 2.336 34.139 31.823 -0.034 0.000 0.999 135 V HN 0.949 nan 8.190 nan 0.000 0.426 136 T N 7.935 122.392 114.554 -0.161 0.000 2.794 136 T HA 0.682 4.861 4.350 -0.285 0.000 0.280 136 T C -0.360 174.183 174.700 -0.261 0.000 0.987 136 T CA -0.146 61.840 62.100 -0.189 0.000 0.993 136 T CB 1.000 69.814 68.868 -0.090 0.000 0.939 136 T HN 0.557 nan 8.240 nan 0.000 0.449 137 L N 1.471 122.488 121.223 -0.344 0.000 2.235 137 L HA 1.001 5.170 4.340 -0.285 0.000 0.260 137 L C 0.609 177.376 176.870 -0.173 0.000 1.025 137 L CA -1.050 53.589 54.840 -0.335 0.000 0.836 137 L CB 2.017 43.751 42.059 -0.542 0.000 1.395 137 L HN 0.820 nan 8.230 nan 0.000 0.443 138 G N -1.143 107.687 108.800 0.049 0.000 2.495 138 G HA2 0.502 4.291 3.960 -0.285 0.000 0.294 138 G HA3 0.502 4.291 3.960 -0.285 0.000 0.294 138 G C -2.349 172.843 174.900 0.487 0.000 1.397 138 G CA -0.361 44.941 45.100 0.336 0.000 0.790 138 G HN 0.575 nan 8.290 nan 0.000 0.486 139 c N -0.365 118.499 118.600 0.441 0.000 2.547 139 c HA 0.730 5.129 4.570 -0.285 0.000 0.313 139 c C -0.530 173.661 174.090 0.170 0.000 1.191 139 c CA -0.577 55.872 56.329 0.200 0.000 1.474 139 c CB 0.934 43.418 42.510 -0.045 0.000 2.081 139 c HN 0.788 nan 8.230 nan 0.000 0.476 140 L N 4.614 125.929 121.223 0.153 0.000 2.280 140 L HA 0.671 4.841 4.340 -0.285 0.000 0.287 140 L C -0.608 176.322 176.870 0.099 0.000 1.023 140 L CA 0.179 55.116 54.840 0.161 0.000 0.819 140 L CB 1.189 43.384 42.059 0.226 0.000 1.212 140 L HN 0.499 nan 8.230 nan 0.000 0.420 141 V N 5.951 125.924 119.914 0.098 0.000 2.277 141 V HA 0.410 4.359 4.120 -0.285 0.000 0.269 141 V C 0.011 176.219 176.094 0.190 0.000 1.036 141 V CA -0.630 61.704 62.300 0.056 0.000 0.821 141 V CB 0.645 32.467 31.823 -0.003 0.000 1.052 141 V HN 0.759 nan 8.190 nan 0.000 0.462 142 K N 3.222 123.702 120.400 0.134 0.000 2.270 142 K HA 0.648 4.798 4.320 -0.285 0.000 0.255 142 K C 0.660 177.355 176.600 0.159 0.000 0.936 142 K CA 0.161 56.551 56.287 0.172 0.000 0.809 142 K CB 1.653 34.273 32.500 0.199 0.000 1.131 142 K HN 0.837 nan 8.250 nan 0.000 0.427 143 G N 3.453 112.319 108.800 0.109 0.000 2.289 143 G HA2 -0.268 3.521 3.960 -0.285 0.000 0.280 143 G HA3 -0.268 3.521 3.960 -0.285 0.000 0.280 143 G C -0.807 174.154 174.900 0.102 0.000 1.089 143 G CA 0.802 45.941 45.100 0.064 0.000 0.939 143 G HN 0.691 nan 8.290 nan 0.000 0.499 144 Y N -2.126 118.209 120.300 0.058 0.000 2.587 144 Y HA 0.894 5.273 4.550 -0.285 0.000 0.337 144 Y C -0.477 175.573 175.900 0.250 0.000 1.065 144 Y CA -2.969 55.127 58.100 -0.007 0.000 1.126 144 Y CB 1.585 39.840 38.460 -0.341 0.000 1.279 144 Y HN 0.451 nan 8.280 nan 0.000 0.489 145 F N 2.728 122.833 119.950 0.258 0.000 2.654 145 F HA 0.581 4.937 4.527 -0.284 0.000 0.314 145 F C -2.978 173.077 175.800 0.426 0.000 1.116 145 F CA -1.943 56.255 58.000 0.330 0.000 1.017 145 F CB 2.268 41.382 39.000 0.188 0.000 1.285 145 F HN 0.449 nan 8.300 nan 0.000 0.448 146 P HA 0.236 nan 4.420 nan 0.000 0.310 146 P C -0.928 176.303 177.300 -0.116 0.000 1.309 146 P CA -0.244 62.409 63.100 -0.745 0.000 0.769 146 P CB 0.971 32.216 31.700 -0.758 0.000 1.327 147 E N 0.058 120.013 120.200 -0.410 0.000 2.408 147 E HA 0.192 4.371 4.350 -0.285 0.000 0.259 147 E C -1.834 174.698 176.600 -0.113 0.000 1.110 147 E CA -0.764 55.484 56.400 -0.253 0.000 0.929 147 E CB -0.440 28.972 29.700 -0.480 0.000 0.971 147 E HN 0.397 nan 8.360 nan 0.000 0.438 148 P HA 0.317 nan 4.420 nan 0.000 0.292 148 P C -0.845 176.440 177.300 -0.025 0.000 1.304 148 P CA -0.632 62.441 63.100 -0.044 0.000 0.848 148 P CB 1.055 32.721 31.700 -0.056 0.000 1.260 149 V N -3.773 116.068 119.914 -0.121 0.000 3.074 149 V HA 0.920 4.869 4.120 -0.285 0.000 0.314 149 V C -0.492 175.530 176.094 -0.120 0.000 1.117 149 V CA -0.766 61.424 62.300 -0.183 0.000 1.014 149 V CB 1.309 32.866 31.823 -0.443 0.000 1.057 149 V HN 0.765 nan 8.190 nan 0.000 0.438 150 T N -0.223 114.263 114.554 -0.114 0.000 2.856 150 T HA 0.833 5.012 4.350 -0.285 0.000 0.283 150 T C -0.721 173.908 174.700 -0.119 0.000 1.008 150 T CA -0.705 61.341 62.100 -0.090 0.000 0.997 150 T CB 1.524 70.351 68.868 -0.069 0.000 0.992 150 T HN 1.019 nan 8.240 nan 0.000 0.454 151 V N 3.007 122.856 119.914 -0.109 0.000 2.531 151 V HA 0.757 4.706 4.120 -0.285 0.000 0.301 151 V C 0.336 176.330 176.094 -0.165 0.000 1.034 151 V CA -0.706 61.489 62.300 -0.176 0.000 0.865 151 V CB 1.710 33.436 31.823 -0.161 0.000 0.995 151 V HN 1.324 nan 8.190 nan 0.000 0.424 152 T N 0.003 114.411 114.554 -0.243 0.000 2.907 152 T HA 0.767 4.946 4.350 -0.285 0.000 0.290 152 T C -1.392 173.112 174.700 -0.326 0.000 1.066 152 T CA -0.754 61.252 62.100 -0.157 0.000 1.012 152 T CB 2.001 70.832 68.868 -0.061 0.000 1.184 152 T HN 0.448 nan 8.240 nan 0.000 0.522 153 W N 0.309 121.599 121.300 -0.016 0.000 2.702 153 W HA 0.554 5.043 4.660 -0.285 0.000 0.331 153 W C 0.337 176.853 176.519 -0.005 0.000 1.049 153 W CA -0.516 56.822 57.345 -0.011 0.000 1.230 153 W CB 0.797 30.245 29.460 -0.021 0.000 1.408 153 W HN 0.951 nan 8.180 nan 0.000 0.492 154 N N 2.655 121.493 118.700 0.231 0.000 2.699 154 N HA -0.278 4.291 4.740 -0.285 0.000 0.256 154 N C 0.136 175.696 175.510 0.084 0.000 0.993 154 N CA 0.947 54.081 53.050 0.139 0.000 0.759 154 N CB -0.681 37.892 38.487 0.144 0.000 0.906 154 N HN 0.579 nan 8.380 nan 0.000 0.541 155 S N -2.562 113.165 115.700 0.046 0.000 3.476 155 S HA -0.217 4.083 4.470 -0.285 0.000 0.309 155 S C 1.353 175.971 174.600 0.030 0.000 1.222 155 S CA 1.568 59.781 58.200 0.021 0.000 0.922 155 S CB -1.590 61.622 63.200 0.020 0.000 1.023 155 S HN 1.244 nan 8.310 nan 0.000 0.591 156 G N -0.290 108.543 108.800 0.054 0.000 2.194 156 G HA2 -0.332 3.457 3.960 -0.285 0.000 0.236 156 G HA3 -0.332 3.457 3.960 -0.285 0.000 0.236 156 G C 1.046 175.981 174.900 0.058 0.000 0.987 156 G CA 1.145 46.278 45.100 0.055 0.000 0.635 156 G HN 1.664 nan 8.290 nan 0.000 0.520 157 S N -0.301 115.437 115.700 0.063 0.000 2.368 157 S HA 0.190 4.489 4.470 -0.285 0.000 0.224 157 S C 1.311 175.942 174.600 0.052 0.000 1.029 157 S CA 0.984 59.214 58.200 0.051 0.000 0.988 157 S CB -0.099 63.131 63.200 0.051 0.000 0.838 157 S HN 0.657 nan 8.310 nan 0.000 0.462 158 L N 2.701 123.973 121.223 0.083 0.000 2.342 158 L HA 0.296 4.466 4.340 -0.285 0.000 0.285 158 L C 0.999 177.908 176.870 0.066 0.000 1.095 158 L CA -0.005 54.871 54.840 0.060 0.000 0.843 158 L CB 1.150 43.257 42.059 0.079 0.000 1.201 158 L HN 0.576 nan 8.230 nan 0.000 0.445 159 S N -0.861 114.846 115.700 0.012 0.000 2.631 159 S HA 0.144 4.444 4.470 -0.285 0.000 0.246 159 S C 0.677 175.243 174.600 -0.058 0.000 1.068 159 S CA -0.392 57.810 58.200 0.003 0.000 0.995 159 S CB 0.509 63.716 63.200 0.011 0.000 0.944 159 S HN 0.402 nan 8.310 nan 0.000 0.529 160 S N 1.495 117.152 115.700 -0.072 0.000 2.565 160 S HA 0.553 4.852 4.470 -0.285 0.000 0.276 160 S C 1.080 175.583 174.600 -0.161 0.000 1.326 160 S CA 0.344 58.482 58.200 -0.103 0.000 1.045 160 S CB 0.678 63.835 63.200 -0.073 0.000 0.918 160 S HN 1.328 nan 8.310 nan 0.000 0.505 161 G N 1.629 110.304 108.800 -0.208 0.000 2.198 161 G HA2 -0.209 3.580 3.960 -0.285 0.000 0.260 161 G HA3 -0.209 3.580 3.960 -0.285 0.000 0.260 161 G C -0.063 174.611 174.900 -0.377 0.000 1.025 161 G CA 0.042 44.981 45.100 -0.269 0.000 0.769 161 G HN 0.651 nan 8.290 nan 0.000 0.507 162 V N 1.662 121.337 119.914 -0.398 0.000 2.472 162 V HA 0.606 4.555 4.120 -0.285 0.000 0.290 162 V C -0.003 175.785 176.094 -0.509 0.000 1.037 162 V CA -0.840 61.249 62.300 -0.351 0.000 0.908 162 V CB 1.674 33.422 31.823 -0.124 0.000 0.985 162 V HN 0.375 nan 8.190 nan 0.000 0.454 163 H N 2.053 121.050 119.070 -0.121 0.000 2.823 163 H HA 0.410 4.795 4.556 -0.285 0.000 0.332 163 H C -0.573 174.554 175.328 -0.336 0.000 0.980 163 H CA -0.414 55.449 56.048 -0.308 0.000 1.286 163 H CB 2.006 31.482 29.762 -0.478 0.000 1.541 163 H HN 0.539 nan 8.280 nan 0.000 0.521 164 T N 5.057 119.510 114.554 -0.169 0.000 2.756 164 T HA 0.317 4.496 4.350 -0.285 0.000 0.290 164 T C 0.188 174.799 174.700 -0.149 0.000 0.985 164 T CA -0.520 61.550 62.100 -0.051 0.000 0.955 164 T CB 0.051 68.949 68.868 0.051 0.000 0.930 164 T HN 0.184 nan 8.240 nan 0.000 0.451 165 F N 4.017 124.041 119.950 0.123 0.000 2.410 165 F HA 0.375 4.731 4.527 -0.284 0.000 0.348 165 F C -1.762 174.094 175.800 0.094 0.000 1.106 165 F CA -2.621 55.436 58.000 0.095 0.000 1.163 165 F CB 0.175 39.225 39.000 0.083 0.000 1.129 165 F HN 0.320 nan 8.300 nan 0.000 0.516 166 P HA 0.047 nan 4.420 nan 0.000 0.264 166 P C -0.565 176.852 177.300 0.195 0.000 1.183 166 P CA -0.145 63.055 63.100 0.167 0.000 0.763 166 P CB 0.411 32.192 31.700 0.134 0.000 0.807 167 A N 3.086 126.019 122.820 0.189 0.000 2.466 167 A HA 0.314 4.463 4.320 -0.285 0.000 0.238 167 A C -0.147 177.587 177.584 0.249 0.000 1.074 167 A CA 0.088 52.267 52.037 0.237 0.000 0.774 167 A CB 0.060 19.203 19.000 0.239 0.000 1.015 167 A HN 0.392 nan 8.150 nan 0.000 0.498 168 V N 2.849 122.895 119.914 0.220 0.000 2.531 168 V HA 0.357 4.306 4.120 -0.285 0.000 0.301 168 V C -0.442 175.664 176.094 0.019 0.000 1.034 168 V CA -0.538 61.841 62.300 0.130 0.000 0.865 168 V CB 1.406 33.272 31.823 0.072 0.000 0.995 168 V HN 0.859 nan 8.190 nan 0.000 0.424 169 L N 4.676 125.829 121.223 -0.118 0.000 2.326 169 L HA 0.749 4.918 4.340 -0.285 0.000 0.278 169 L C -0.399 176.338 176.870 -0.222 0.000 1.092 169 L CA 0.440 55.027 54.840 -0.423 0.000 0.810 169 L CB 1.336 43.036 42.059 -0.598 0.000 1.153 169 L HN 0.833 nan 8.230 nan 0.000 0.439 170 Q N 2.899 122.566 119.800 -0.220 0.000 2.371 170 Q HA 0.427 4.596 4.340 -0.285 0.000 0.244 170 Q C -0.655 175.267 176.000 -0.131 0.000 0.882 170 Q CA 0.172 55.896 55.803 -0.132 0.000 0.866 170 Q CB 1.374 30.061 28.738 -0.084 0.000 1.399 170 Q HN 0.744 nan 8.270 nan 0.000 0.432 171 S N 4.124 119.752 115.700 -0.120 0.000 3.783 171 S HA -0.155 4.144 4.470 -0.285 0.000 0.360 171 S C -0.112 174.394 174.600 -0.157 0.000 1.006 171 S CA 0.912 59.043 58.200 -0.114 0.000 1.115 171 S CB -1.278 61.873 63.200 -0.082 0.000 0.893 171 S HN 0.964 nan 8.310 nan 0.000 0.475 172 D N -1.318 118.955 120.400 -0.211 0.000 3.046 172 D HA -0.195 4.275 4.640 -0.285 0.000 0.210 172 D C -0.168 175.954 176.300 -0.296 0.000 1.124 172 D CA 1.763 55.562 54.000 -0.334 0.000 0.986 172 D CB -0.923 39.654 40.800 -0.373 0.000 1.118 172 D HN 0.697 nan 8.370 nan 0.000 0.416 173 L N -0.006 121.099 121.223 -0.196 0.000 2.408 173 L HA 0.449 4.618 4.340 -0.285 0.000 0.268 173 L C -0.174 176.546 176.870 -0.250 0.000 0.986 173 L CA -0.996 53.779 54.840 -0.108 0.000 0.820 173 L CB 1.587 43.608 42.059 -0.064 0.000 1.303 173 L HN -0.213 nan 8.230 nan 0.000 0.411 174 Y N 0.416 120.524 120.300 -0.321 0.000 2.335 174 Y HA 0.538 4.918 4.550 -0.284 0.000 0.323 174 Y C 0.445 176.053 175.900 -0.485 0.000 1.224 174 Y CA -0.202 57.593 58.100 -0.509 0.000 1.241 174 Y CB 1.999 39.914 38.460 -0.909 0.000 1.235 174 Y HN 0.399 nan 8.280 nan 0.000 0.492 175 T N 4.380 118.922 114.554 -0.021 0.000 2.916 175 T HA 0.638 4.817 4.350 -0.285 0.000 0.298 175 T C -1.476 173.343 174.700 0.198 0.000 1.031 175 T CA -0.697 61.469 62.100 0.110 0.000 0.993 175 T CB 1.164 70.082 68.868 0.083 0.000 1.045 175 T HN 0.474 nan 8.240 nan 0.000 0.454 176 L N 0.406 121.794 121.223 0.275 0.000 2.409 176 L HA 1.029 5.198 4.340 -0.285 0.000 0.255 176 L C -0.479 176.523 176.870 0.219 0.000 1.027 176 L CA -0.886 54.103 54.840 0.248 0.000 0.834 176 L CB 1.779 44.005 42.059 0.278 0.000 1.426 176 L HN 0.659 nan 8.230 nan 0.000 0.411 177 S N -0.135 115.718 115.700 0.254 0.000 2.632 177 S HA 0.911 5.210 4.470 -0.285 0.000 0.289 177 S C -0.652 174.217 174.600 0.448 0.000 1.115 177 S CA -0.398 57.965 58.200 0.272 0.000 0.889 177 S CB 1.513 64.808 63.200 0.157 0.000 1.116 177 S HN 1.158 nan 8.310 nan 0.000 0.486 178 S N 0.776 116.735 115.700 0.432 0.000 2.571 178 S HA 0.725 5.024 4.470 -0.285 0.000 0.284 178 S C -0.715 174.224 174.600 0.565 0.000 1.128 178 S CA -0.442 58.059 58.200 0.501 0.000 0.970 178 S CB 1.167 64.620 63.200 0.421 0.000 1.039 178 S HN 1.342 nan 8.310 nan 0.000 0.485 179 S N 3.000 118.977 115.700 0.462 0.000 2.578 179 S HA 0.878 5.178 4.470 -0.285 0.000 0.301 179 S C -0.799 173.722 174.600 -0.132 0.000 1.091 179 S CA -0.684 57.652 58.200 0.227 0.000 1.032 179 S CB 1.624 65.018 63.200 0.323 0.000 1.064 179 S HN 1.055 nan 8.310 nan 0.000 0.508 180 V N 1.530 121.174 119.914 -0.450 0.000 2.808 180 V HA 0.713 4.662 4.120 -0.285 0.000 0.308 180 V C -1.168 174.658 176.094 -0.445 0.000 1.099 180 V CA -0.161 61.743 62.300 -0.660 0.000 0.920 180 V CB 2.343 33.345 31.823 -1.367 0.000 1.014 180 V HN 1.149 nan 8.190 nan 0.000 0.425 181 T N 5.915 120.277 114.554 -0.319 0.000 2.812 181 T HA 0.717 4.896 4.350 -0.285 0.000 0.282 181 T C -0.565 174.020 174.700 -0.192 0.000 0.990 181 T CA -0.292 61.678 62.100 -0.216 0.000 0.960 181 T CB 1.324 70.119 68.868 -0.120 0.000 0.948 181 T HN 1.139 nan 8.240 nan 0.000 0.438 182 V N 1.326 121.141 119.914 -0.166 0.000 3.160 182 V HA 0.827 4.776 4.120 -0.285 0.000 0.310 182 V C -3.135 172.933 176.094 -0.043 0.000 1.181 182 V CA -3.422 58.817 62.300 -0.102 0.000 1.047 182 V CB 1.713 33.478 31.823 -0.098 0.000 1.068 182 V HN 0.455 nan 8.190 nan 0.000 0.441 183 P HA 0.264 nan 4.420 nan 0.000 0.268 183 P C 0.761 178.098 177.300 0.062 0.000 1.204 183 P CA 0.268 63.380 63.100 0.021 0.000 0.768 183 P CB 0.903 32.616 31.700 0.021 0.000 0.842 184 S N 1.293 117.033 115.700 0.066 0.000 2.462 184 S HA -0.154 4.145 4.470 -0.285 0.000 0.243 184 S C 1.658 176.324 174.600 0.109 0.000 1.003 184 S CA 1.738 60.002 58.200 0.108 0.000 0.970 184 S CB -0.704 62.544 63.200 0.080 0.000 0.762 184 S HN 0.669 nan 8.310 nan 0.000 0.510 185 S N 0.913 116.659 115.700 0.075 0.000 2.528 185 S HA -0.014 4.285 4.470 -0.285 0.000 0.219 185 S C 1.547 176.187 174.600 0.067 0.000 0.985 185 S CA 0.764 58.997 58.200 0.057 0.000 0.914 185 S CB -0.456 62.766 63.200 0.036 0.000 0.776 185 S HN 0.610 nan 8.310 nan 0.000 0.526 186 T N -3.680 110.935 114.554 0.102 0.000 3.105 186 T HA 0.326 4.505 4.350 -0.285 0.000 0.253 186 T C -0.480 174.350 174.700 0.217 0.000 1.047 186 T CA -0.654 61.516 62.100 0.117 0.000 0.944 186 T CB -0.462 68.462 68.868 0.095 0.000 1.016 186 T HN 0.551 nan 8.240 nan 0.000 0.544 187 W N 1.620 122.919 121.300 -0.001 0.000 3.439 187 W HA 0.496 4.985 4.660 -0.284 0.000 0.323 187 W C -2.825 173.698 176.519 0.006 0.000 1.174 187 W CA -1.936 55.411 57.345 0.004 0.000 1.224 187 W CB 1.819 31.278 29.460 -0.002 0.000 1.348 187 W HN -0.178 nan 8.180 nan 0.000 0.498 188 P HA -0.032 nan 4.420 nan 0.000 0.245 188 P C 1.299 178.351 177.300 -0.413 0.000 1.212 188 P CA 1.005 63.404 63.100 -1.168 0.000 0.774 188 P CB 0.188 31.201 31.700 -1.145 0.000 0.999 189 S N -1.605 113.981 115.700 -0.189 0.000 2.537 189 S HA -0.063 4.236 4.470 -0.285 0.000 0.240 189 S C 0.705 175.288 174.600 -0.028 0.000 0.981 189 S CA 0.610 58.758 58.200 -0.087 0.000 0.948 189 S CB -0.512 62.663 63.200 -0.042 0.000 0.759 189 S HN 0.136 nan 8.310 nan 0.000 0.531 190 E N 1.469 121.678 120.200 0.015 0.000 2.331 190 E HA 0.264 4.444 4.350 -0.285 0.000 0.275 190 E C -0.805 175.880 176.600 0.142 0.000 0.895 190 E CA -0.440 56.003 56.400 0.072 0.000 0.753 190 E CB 2.135 31.889 29.700 0.091 0.000 1.216 190 E HN 0.377 nan 8.360 nan 0.000 0.434 191 T N -1.285 113.345 114.554 0.127 0.000 2.901 191 T HA 0.358 4.537 4.350 -0.285 0.000 0.301 191 T C 0.109 174.948 174.700 0.232 0.000 1.012 191 T CA -0.474 61.729 62.100 0.172 0.000 1.135 191 T CB 0.415 69.353 68.868 0.118 0.000 0.936 191 T HN 0.103 nan 8.240 nan 0.000 0.539 192 V N 4.084 124.186 119.914 0.314 0.000 2.483 192 V HA 0.544 4.493 4.120 -0.285 0.000 0.297 192 V C 0.034 176.325 176.094 0.329 0.000 1.027 192 V CA -0.737 61.740 62.300 0.296 0.000 0.855 192 V CB 1.882 33.837 31.823 0.220 0.000 0.995 192 V HN 1.168 nan 8.190 nan 0.000 0.424 193 T N 3.495 118.239 114.554 0.316 0.000 2.881 193 T HA 0.388 4.567 4.350 -0.285 0.000 0.290 193 T C -0.264 174.480 174.700 0.073 0.000 1.000 193 T CA -0.443 61.775 62.100 0.197 0.000 0.978 193 T CB 1.325 70.255 68.868 0.104 0.000 0.997 193 T HN 0.960 nan 8.240 nan 0.000 0.443 194 c N 3.743 122.191 118.600 -0.253 0.000 2.350 194 c HA 0.714 5.114 4.570 -0.285 0.000 0.348 194 c C -0.177 173.660 174.090 -0.421 0.000 1.260 194 c CA -1.015 54.838 56.329 -0.793 0.000 1.966 194 c CB -0.304 41.344 42.510 -1.437 0.000 2.380 194 c HN 0.790 nan 8.230 nan 0.000 0.535 195 N N 2.999 121.461 118.700 -0.396 0.000 2.417 195 N HA 0.578 5.147 4.740 -0.285 0.000 0.274 195 N C -1.264 174.102 175.510 -0.240 0.000 0.987 195 N CA -0.286 52.624 53.050 -0.234 0.000 0.912 195 N CB 2.057 40.453 38.487 -0.152 0.000 1.177 195 N HN 0.655 nan 8.380 nan 0.000 0.490 196 V N 0.798 120.597 119.914 -0.192 0.000 2.531 196 V HA 0.756 4.706 4.120 -0.285 0.000 0.301 196 V C -0.362 175.652 176.094 -0.134 0.000 1.034 196 V CA -0.822 61.369 62.300 -0.183 0.000 0.865 196 V CB 1.570 33.273 31.823 -0.200 0.000 0.995 196 V HN 0.818 nan 8.190 nan 0.000 0.424 197 A N 2.775 125.522 122.820 -0.121 0.000 2.365 197 A HA 0.822 4.971 4.320 -0.285 0.000 0.318 197 A C -1.146 176.404 177.584 -0.057 0.000 1.091 197 A CA -0.500 51.488 52.037 -0.081 0.000 0.763 197 A CB 1.251 20.207 19.000 -0.073 0.000 1.248 197 A HN 1.041 nan 8.150 nan 0.000 0.442 198 H N 3.102 122.078 119.070 -0.156 0.000 2.716 198 H HA 0.439 4.824 4.556 -0.285 0.000 0.260 198 H C -2.521 172.748 175.328 -0.099 0.000 1.280 198 H CA -1.979 53.967 56.048 -0.169 0.000 1.506 198 H CB 1.362 31.011 29.762 -0.189 0.000 1.514 198 H HN 0.301 nan 8.280 nan 0.000 0.502 199 P HA -0.209 nan 4.420 nan 0.000 0.216 199 P C 1.313 178.431 177.300 -0.304 0.000 1.154 199 P CA 2.251 65.217 63.100 -0.224 0.000 0.865 199 P CB 0.179 31.781 31.700 -0.163 0.000 0.789 200 A N -0.390 122.123 122.820 -0.512 0.000 2.070 200 A HA -0.144 4.005 4.320 -0.285 0.000 0.220 200 A C 2.042 179.467 177.584 -0.266 0.000 1.159 200 A CA 2.128 53.939 52.037 -0.377 0.000 0.656 200 A CB -1.183 17.604 19.000 -0.355 0.000 0.800 200 A HN 0.373 nan 8.150 nan 0.000 0.453 201 S N -2.694 112.817 115.700 -0.315 0.000 2.578 201 S HA 0.285 4.584 4.470 -0.285 0.000 0.231 201 S C 0.550 175.127 174.600 -0.037 0.000 0.994 201 S CA 0.725 58.896 58.200 -0.049 0.000 0.956 201 S CB -0.197 63.101 63.200 0.164 0.000 0.870 201 S HN 0.707 nan 8.310 nan 0.000 0.494 202 S N 1.164 116.810 115.700 -0.091 0.000 3.533 202 S HA -0.146 4.153 4.470 -0.285 0.000 0.347 202 S C 0.238 174.822 174.600 -0.027 0.000 1.101 202 S CA 1.046 59.211 58.200 -0.057 0.000 1.009 202 S CB -2.442 60.734 63.200 -0.039 0.000 0.916 202 S HN 0.773 nan 8.310 nan 0.000 0.496 203 T N 2.664 117.216 114.554 -0.004 0.000 2.851 203 T HA 0.333 4.512 4.350 -0.285 0.000 0.298 203 T C 0.304 174.992 174.700 -0.019 0.000 0.977 203 T CA 0.064 62.170 62.100 0.010 0.000 1.126 203 T CB 0.639 69.539 68.868 0.053 0.000 0.916 203 T HN 0.240 nan 8.240 nan 0.000 0.529 204 K N 2.536 122.918 120.400 -0.029 0.000 2.463 204 K HA 0.641 4.790 4.320 -0.285 0.000 0.255 204 K C -1.354 175.217 176.600 -0.049 0.000 0.942 204 K CA -0.742 55.519 56.287 -0.043 0.000 0.814 204 K CB 2.179 34.657 32.500 -0.037 0.000 1.122 204 K HN 0.281 nan 8.250 nan 0.000 0.425 205 V N 2.420 122.293 119.914 -0.070 0.000 2.709 205 V HA 0.306 4.255 4.120 -0.285 0.000 0.308 205 V C -1.021 175.021 176.094 -0.085 0.000 1.062 205 V CA -0.980 61.276 62.300 -0.074 0.000 0.901 205 V CB 2.167 33.932 31.823 -0.096 0.000 1.003 205 V HN 0.711 nan 8.190 nan 0.000 0.425 206 D N 3.390 123.752 120.400 -0.063 0.000 2.391 206 D HA 0.465 4.934 4.640 -0.285 0.000 0.245 206 D C -0.545 175.729 176.300 -0.045 0.000 1.069 206 D CA -0.494 53.468 54.000 -0.062 0.000 0.831 206 D CB 2.623 43.403 40.800 -0.034 0.000 1.204 206 D HN 0.477 nan 8.370 nan 0.000 0.503 207 K N 1.868 122.233 120.400 -0.058 0.000 2.483 207 K HA 0.226 4.375 4.320 -0.285 0.000 0.256 207 K C -0.590 176.035 176.600 0.041 0.000 0.961 207 K CA -0.752 55.527 56.287 -0.012 0.000 0.873 207 K CB 1.370 33.850 32.500 -0.033 0.000 1.107 207 K HN 0.098 nan 8.250 nan 0.000 0.432 208 K N 5.056 125.505 120.400 0.083 0.000 2.270 208 K HA 0.226 4.375 4.320 -0.285 0.000 0.276 208 K C -0.364 176.354 176.600 0.198 0.000 1.023 208 K CA -0.607 55.766 56.287 0.143 0.000 0.955 208 K CB 0.565 33.140 32.500 0.125 0.000 0.975 208 K HN 0.555 nan 8.250 nan 0.000 0.471 209 I N 5.230 125.973 120.570 0.288 0.000 2.301 209 I HA 0.155 4.154 4.170 -0.285 0.000 0.292 209 I C -0.180 176.231 176.117 0.489 0.000 1.046 209 I CA -0.538 60.969 61.300 0.346 0.000 1.282 209 I CB 0.714 38.893 38.000 0.298 0.000 1.409 209 I HN 0.275 nan 8.210 nan 0.000 0.484 210 V N 9.049 129.182 119.914 0.364 0.000 2.513 210 V HA 0.411 4.360 4.120 -0.285 0.000 0.299 210 V C -1.631 174.662 176.094 0.331 0.000 1.035 210 V CA -1.392 61.079 62.300 0.284 0.000 0.889 210 V CB 1.944 33.848 31.823 0.136 0.000 0.988 210 V HN 0.603 nan 8.190 nan 0.000 0.440 219 R N 0.000 120.607 120.500 0.178 0.000 2.786 219 R HA 0.000 4.169 4.340 -0.285 0.000 0.208 219 R CA 0.000 56.163 56.100 0.106 0.000 0.921 219 R CB 0.000 30.350 30.300 0.084 0.000 0.687 219 R HN 0.000 nan 8.270 nan 0.000 0.535