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 1sjh_1_B DATA FIRST_RESID 1 DATA SEQUENCE GDTRPRFLWQ LKFEcHFFNG TERVRLLERC IYNQEESVRF DSDVGEYRAV DATA SEQUENCE TELGRPDAEY WNSQKDLLEQ RRAAVDTYcR HNYGVGESFT VQRRVEPKVT DATA SEQUENCE VYPSKTQPLQ HHNLLVcSVS GFYPGSIEVR WFRNGQEEKA GVVSTGLIQN DATA SEQUENCE GDWTFQTLVM LETVPRSGEV YTcQVEHPSV TSPLTVEWRA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 0.000 0.000 0.502 2 D N 0.536 120.936 120.400 -0.001 0.000 2.422 2 D HA 0.422 5.062 4.640 -0.000 0.000 0.227 2 D C 1.277 177.572 176.300 -0.009 0.000 1.190 2 D CA 0.278 54.276 54.000 -0.002 0.000 0.905 2 D CB 0.736 41.535 40.800 -0.002 0.000 1.034 2 D HN 0.506 nan 8.370 nan 0.000 0.507 3 T N 0.351 114.900 114.554 -0.008 0.000 3.252 3 T HA 0.296 4.646 4.350 -0.000 0.000 0.286 3 T C 0.655 175.342 174.700 -0.021 0.000 1.013 3 T CA -0.665 61.426 62.100 -0.016 0.000 0.914 3 T CB 0.030 68.892 68.868 -0.010 0.000 1.131 3 T HN 0.111 nan 8.240 nan 0.000 0.529 4 R N 2.992 123.482 120.500 -0.017 0.000 2.643 4 R HA 0.416 4.756 4.340 -0.000 0.000 0.270 4 R C -2.179 174.075 176.300 -0.076 0.000 1.061 4 R CA -1.303 54.788 56.100 -0.015 0.000 1.107 4 R CB -0.268 30.041 30.300 0.014 0.000 0.999 4 R HN 0.294 nan 8.270 nan 0.000 0.460 5 P HA 0.119 nan 4.420 nan 0.000 0.275 5 P C -0.852 176.107 177.300 -0.568 0.000 1.228 5 P CA -0.175 62.729 63.100 -0.327 0.000 0.786 5 P CB 0.871 32.382 31.700 -0.315 0.000 0.927 6 R N 1.762 121.884 120.500 -0.630 0.000 2.668 6 R HA 0.616 4.956 4.340 -0.000 0.000 0.279 6 R C -0.536 175.253 176.300 -0.852 0.000 0.976 6 R CA -0.586 55.193 56.100 -0.534 0.000 0.978 6 R CB 0.574 30.729 30.300 -0.242 0.000 1.133 6 R HN 0.458 nan 8.270 nan 0.000 0.484 7 F N 1.520 121.465 119.950 -0.008 0.000 2.579 7 F HA 0.370 4.897 4.527 -0.000 0.000 0.325 7 F C -0.335 175.456 175.800 -0.014 0.000 1.162 7 F CA -0.898 57.084 58.000 -0.029 0.000 0.946 7 F CB 1.403 40.461 39.000 0.096 0.000 1.211 7 F HN 0.165 nan 8.300 nan 0.000 0.447 8 L N 4.249 125.483 121.223 0.018 0.000 2.346 8 L HA 0.631 4.971 4.340 -0.000 0.000 0.274 8 L C -1.647 175.354 176.870 0.219 0.000 1.007 8 L CA -0.669 54.220 54.840 0.082 0.000 0.818 8 L CB 2.088 44.138 42.059 -0.015 0.000 1.284 8 L HN 0.759 nan 8.230 nan 0.000 0.424 9 W N 6.343 127.688 121.300 0.075 0.000 2.830 9 W HA 0.479 5.138 4.660 -0.000 0.000 0.335 9 W C -1.700 174.873 176.519 0.090 0.000 1.043 9 W CA -0.524 56.899 57.345 0.130 0.000 1.239 9 W CB 1.891 31.459 29.460 0.180 0.000 1.378 9 W HN 0.588 nan 8.180 nan 0.000 0.456 10 Q N 4.033 123.562 119.800 -0.451 0.000 2.342 10 Q HA 0.539 4.879 4.340 -0.000 0.000 0.267 10 Q C -1.470 174.143 176.000 -0.645 0.000 1.038 10 Q CA -1.115 54.453 55.803 -0.392 0.000 0.832 10 Q CB 3.314 31.915 28.738 -0.228 0.000 1.323 10 Q HN 0.407 nan 8.270 nan 0.000 0.448 11 L N 2.029 123.031 121.223 -0.367 0.000 2.409 11 L HA 0.517 4.857 4.340 -0.000 0.000 0.272 11 L C -1.741 174.959 176.870 -0.283 0.000 0.980 11 L CA -0.130 54.495 54.840 -0.358 0.000 0.826 11 L CB 1.568 43.521 42.059 -0.177 0.000 1.268 11 L HN 0.463 nan 8.230 nan 0.000 0.407 12 K N 5.263 125.435 120.400 -0.380 0.000 2.443 12 K HA 0.558 4.878 4.320 -0.000 0.000 0.252 12 K C -1.679 174.702 176.600 -0.364 0.000 0.933 12 K CA -0.297 55.850 56.287 -0.234 0.000 0.792 12 K CB 2.095 34.531 32.500 -0.108 0.000 1.185 12 K HN 0.351 nan 8.250 nan 0.000 0.425 13 F N 1.973 121.975 119.950 0.086 0.000 2.403 13 F HA 0.268 4.795 4.527 -0.000 0.000 0.355 13 F C 0.071 175.987 175.800 0.193 0.000 1.119 13 F CA -0.690 57.392 58.000 0.137 0.000 1.007 13 F CB 1.547 40.620 39.000 0.121 0.000 1.194 13 F HN 0.316 nan 8.300 nan 0.000 0.443 14 E N 2.748 123.128 120.200 0.301 0.000 2.151 14 E HA 0.433 4.782 4.350 -0.000 0.000 0.275 14 E C -1.222 175.500 176.600 0.203 0.000 0.936 14 E CA -0.694 55.826 56.400 0.200 0.000 0.777 14 E CB 1.601 31.422 29.700 0.203 0.000 1.108 14 E HN 0.457 nan 8.360 nan 0.000 0.401 15 c N 3.811 122.437 118.600 0.043 0.000 2.271 15 c HA 0.279 4.849 4.570 -0.000 0.000 0.323 15 c C -0.132 173.736 174.090 -0.371 0.000 1.245 15 c CA -0.703 55.548 56.329 -0.130 0.000 1.548 15 c CB -0.586 41.837 42.510 -0.146 0.000 2.214 15 c HN 0.680 nan 8.230 nan 0.000 0.477 16 H N 2.605 121.447 119.070 -0.380 0.000 2.517 16 H HA 0.377 4.933 4.556 -0.000 0.000 0.317 16 H C -0.884 174.011 175.328 -0.721 0.000 1.080 16 H CA 0.108 55.918 56.048 -0.396 0.000 1.301 16 H CB 1.025 30.678 29.762 -0.181 0.000 1.425 16 H HN 0.521 nan 8.280 nan 0.000 0.471 17 F N 3.166 122.861 119.950 -0.425 0.000 2.482 17 F HA 0.333 4.860 4.527 -0.000 0.000 0.331 17 F C -0.451 174.970 175.800 -0.631 0.000 1.115 17 F CA -0.800 56.972 58.000 -0.380 0.000 0.955 17 F CB 1.069 39.953 39.000 -0.193 0.000 1.136 17 F HN 0.335 nan 8.300 nan 0.000 0.452 18 F N 2.057 122.094 119.950 0.145 0.000 2.507 18 F HA 0.353 4.880 4.527 -0.000 0.000 0.325 18 F C 0.416 176.249 175.800 0.055 0.000 1.116 18 F CA -1.372 56.681 58.000 0.087 0.000 0.930 18 F CB 1.356 40.384 39.000 0.046 0.000 1.146 18 F HN 0.592 nan 8.300 nan 0.000 0.447 19 N N 2.582 121.393 118.700 0.185 0.000 2.681 19 N HA -0.195 4.545 4.740 -0.000 0.000 0.259 19 N C 0.601 176.144 175.510 0.054 0.000 1.066 19 N CA 1.210 54.324 53.050 0.105 0.000 0.717 19 N CB -0.643 37.904 38.487 0.099 0.000 0.885 19 N HN 1.248 nan 8.380 nan 0.000 0.547 20 G N 0.546 109.364 108.800 0.030 0.000 2.595 20 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.297 20 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.297 20 G C 0.537 175.272 174.900 -0.275 0.000 1.181 20 G CA 1.367 46.419 45.100 -0.079 0.000 0.963 20 G HN 1.163 nan 8.290 nan 0.000 0.541 21 T N 0.393 114.801 114.554 -0.244 0.000 3.200 21 T HA 0.413 4.763 4.350 -0.000 0.000 0.284 21 T C 1.377 176.066 174.700 -0.018 0.000 1.009 21 T CA 1.214 63.212 62.100 -0.170 0.000 0.907 21 T CB -0.006 68.697 68.868 -0.274 0.000 1.120 21 T HN 0.536 nan 8.240 nan 0.000 0.534 22 E N 1.138 121.347 120.200 0.014 0.000 2.031 22 E HA -0.079 4.271 4.350 -0.000 0.000 0.193 22 E C 0.909 177.546 176.600 0.061 0.000 0.994 22 E CA 0.770 57.192 56.400 0.037 0.000 0.800 22 E CB 0.257 29.985 29.700 0.046 0.000 0.752 22 E HN 0.230 nan 8.360 nan 0.000 0.447 23 R N 0.272 120.845 120.500 0.121 0.000 2.360 23 R HA 0.340 4.680 4.340 -0.000 0.000 0.318 23 R C -1.812 174.622 176.300 0.222 0.000 0.950 23 R CA -0.429 55.762 56.100 0.151 0.000 0.837 23 R CB 1.604 31.993 30.300 0.148 0.000 1.165 23 R HN -0.108 nan 8.270 nan 0.000 0.458 24 V N 5.047 125.020 119.914 0.097 0.000 2.656 24 V HA 0.618 4.737 4.120 -0.000 0.000 0.307 24 V C -0.570 175.531 176.094 0.013 0.000 1.051 24 V CA -0.874 61.407 62.300 -0.031 0.000 0.893 24 V CB 1.881 33.615 31.823 -0.149 0.000 0.999 24 V HN 0.757 nan 8.190 nan 0.000 0.426 25 R N 3.613 124.122 120.500 0.016 0.000 2.532 25 R HA 0.706 5.046 4.340 -0.000 0.000 0.297 25 R C -1.871 174.472 176.300 0.071 0.000 0.984 25 R CA -0.685 55.451 56.100 0.059 0.000 0.884 25 R CB 1.724 32.086 30.300 0.104 0.000 1.182 25 R HN 0.634 nan 8.270 nan 0.000 0.442 26 L N 5.148 126.432 121.223 0.103 0.000 2.295 26 L HA 0.521 4.861 4.340 -0.000 0.000 0.285 26 L C -1.683 175.302 176.870 0.191 0.000 1.035 26 L CA -0.611 54.346 54.840 0.196 0.000 0.806 26 L CB 1.514 43.732 42.059 0.266 0.000 1.214 26 L HN 0.678 nan 8.230 nan 0.000 0.426 27 L N 5.045 126.402 121.223 0.223 0.000 2.377 27 L HA 0.492 4.832 4.340 -0.000 0.000 0.270 27 L C -0.683 176.282 176.870 0.158 0.000 0.991 27 L CA -0.105 54.821 54.840 0.144 0.000 0.851 27 L CB 1.380 43.499 42.059 0.100 0.000 1.218 27 L HN 0.787 nan 8.230 nan 0.000 0.420 28 E N 5.780 126.070 120.200 0.150 0.000 2.174 28 E HA 0.565 4.915 4.350 -0.000 0.000 0.282 28 E C -1.037 175.537 176.600 -0.043 0.000 0.992 28 E CA -0.661 55.739 56.400 0.001 0.000 0.803 28 E CB 0.772 30.527 29.700 0.092 0.000 1.090 28 E HN 0.656 nan 8.360 nan 0.000 0.396 29 R N 2.892 123.293 120.500 -0.166 0.000 2.621 29 R HA 0.538 4.878 4.340 -0.000 0.000 0.284 29 R C -1.348 174.836 176.300 -0.194 0.000 0.998 29 R CA -0.826 55.216 56.100 -0.096 0.000 0.895 29 R CB 0.871 31.139 30.300 -0.054 0.000 1.195 29 R HN 0.363 nan 8.270 nan 0.000 0.450 30 C N 3.124 122.344 119.300 -0.133 0.000 2.329 30 C HA 0.640 5.100 4.460 -0.000 0.000 0.329 30 C C -0.382 174.402 174.990 -0.344 0.000 1.275 30 C CA -0.604 58.194 59.018 -0.366 0.000 1.726 30 C CB 0.048 27.723 27.740 -0.109 0.000 2.291 30 C HN 0.711 nan 8.230 nan 0.000 0.514 31 I N 3.262 123.505 120.570 -0.545 0.000 2.468 31 I HA 0.250 4.420 4.170 -0.000 0.000 0.285 31 I C 0.242 176.287 176.117 -0.119 0.000 1.039 31 I CA -0.340 60.824 61.300 -0.228 0.000 1.074 31 I CB 0.570 38.474 38.000 -0.161 0.000 1.228 31 I HN 0.662 nan 8.210 nan 0.000 0.436 32 Y N 6.566 126.904 120.300 0.065 0.000 2.473 32 Y HA -0.067 4.483 4.550 -0.000 0.000 0.238 32 Y C 1.590 177.610 175.900 0.200 0.000 1.006 32 Y CA 1.590 59.880 58.100 0.317 0.000 1.016 32 Y CB -0.024 38.631 38.460 0.326 0.000 1.034 32 Y HN 0.571 nan 8.280 nan 0.000 0.476 33 N N -0.301 118.205 118.700 -0.324 0.000 2.272 33 N HA -0.062 4.678 4.740 -0.000 0.000 0.195 33 N C 1.292 176.738 175.510 -0.108 0.000 1.048 33 N CA 1.364 54.217 53.050 -0.327 0.000 0.912 33 N CB -0.433 37.834 38.487 -0.366 0.000 1.096 33 N HN 0.519 nan 8.380 nan 0.000 0.471 34 Q N 0.201 119.974 119.800 -0.046 0.000 2.149 34 Q HA 0.140 4.480 4.340 -0.000 0.000 0.221 34 Q C -0.795 175.216 176.000 0.017 0.000 0.807 34 Q CA -0.068 55.724 55.803 -0.018 0.000 1.000 34 Q CB 0.968 29.695 28.738 -0.018 0.000 1.157 34 Q HN 0.281 nan 8.270 nan 0.000 0.487 35 E N 1.572 121.808 120.200 0.060 0.000 2.113 35 E HA 0.088 4.438 4.350 -0.000 0.000 0.273 35 E C -1.102 175.554 176.600 0.094 0.000 0.924 35 E CA -0.229 56.226 56.400 0.091 0.000 0.764 35 E CB 1.018 30.804 29.700 0.144 0.000 1.104 35 E HN 0.158 nan 8.360 nan 0.000 0.406 36 E N 3.241 123.472 120.200 0.053 0.000 2.299 36 E HA 0.009 4.359 4.350 -0.000 0.000 0.272 36 E C 0.226 176.874 176.600 0.080 0.000 1.043 36 E CA 0.177 56.599 56.400 0.038 0.000 0.895 36 E CB 0.704 30.415 29.700 0.018 0.000 1.011 36 E HN 0.597 nan 8.360 nan 0.000 0.432 37 S N 3.362 119.130 115.700 0.113 0.000 2.499 37 S HA 0.131 4.601 4.470 -0.000 0.000 0.225 37 S C 0.495 175.184 174.600 0.150 0.000 1.050 37 S CA -0.036 58.251 58.200 0.145 0.000 0.928 37 S CB 0.862 64.187 63.200 0.209 0.000 0.803 37 S HN 0.349 nan 8.310 nan 0.000 0.506 38 V N 1.737 121.763 119.914 0.186 0.000 3.120 38 V HA 0.785 4.905 4.120 -0.000 0.000 0.303 38 V C -2.047 174.213 176.094 0.276 0.000 1.238 38 V CA -1.106 61.346 62.300 0.254 0.000 1.008 38 V CB 2.356 34.384 31.823 0.343 0.000 1.064 38 V HN 0.816 nan 8.190 nan 0.000 0.434 39 R N 3.644 124.330 120.500 0.311 0.000 2.692 39 R HA 0.652 4.992 4.340 -0.000 0.000 0.269 39 R C -2.241 174.191 176.300 0.220 0.000 1.030 39 R CA -0.721 55.523 56.100 0.240 0.000 0.882 39 R CB 1.672 32.029 30.300 0.094 0.000 1.250 39 R HN 0.693 nan 8.270 nan 0.000 0.465 40 F N 2.018 121.922 119.950 -0.078 0.000 2.445 40 F HA 0.399 4.926 4.527 -0.000 0.000 0.348 40 F C -1.175 174.532 175.800 -0.156 0.000 1.125 40 F CA -0.745 57.058 58.000 -0.328 0.000 0.983 40 F CB 1.664 40.186 39.000 -0.798 0.000 1.198 40 F HN 0.625 nan 8.300 nan 0.000 0.436 41 D N 3.448 123.389 120.400 -0.765 0.000 2.303 41 D HA 0.142 4.782 4.640 -0.000 0.000 0.236 41 D C 0.941 176.776 176.300 -0.775 0.000 1.068 41 D CA -0.011 53.686 54.000 -0.506 0.000 0.830 41 D CB 1.979 42.596 40.800 -0.305 0.000 1.109 41 D HN 0.604 nan 8.370 nan 0.000 0.496 42 S N 2.650 118.124 115.700 -0.376 0.000 2.442 42 S HA -0.167 4.302 4.470 -0.000 0.000 0.236 42 S C 1.054 175.556 174.600 -0.163 0.000 1.007 42 S CA 0.725 58.826 58.200 -0.165 0.000 0.965 42 S CB 0.112 63.378 63.200 0.111 0.000 0.773 42 S HN 0.426 nan 8.310 nan 0.000 0.504 43 D N 1.096 121.389 120.400 -0.179 0.000 2.234 43 D HA 0.082 4.722 4.640 -0.000 0.000 0.205 43 D C 1.920 178.129 176.300 -0.152 0.000 0.962 43 D CA 0.563 54.483 54.000 -0.132 0.000 0.855 43 D CB -0.073 40.656 40.800 -0.119 0.000 0.951 43 D HN 0.374 nan 8.370 nan 0.000 0.500 44 V N -0.467 119.307 119.914 -0.233 0.000 2.599 44 V HA 0.142 4.262 4.120 -0.000 0.000 0.245 44 V C 1.960 177.936 176.094 -0.196 0.000 1.046 44 V CA 1.337 63.514 62.300 -0.204 0.000 1.065 44 V CB -0.042 31.642 31.823 -0.230 0.000 0.703 44 V HN 0.377 nan 8.190 nan 0.000 0.464 45 G N 0.945 109.550 108.800 -0.325 0.000 2.195 45 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.246 45 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.246 45 G C 0.121 175.033 174.900 0.020 0.000 0.984 45 G CA 0.382 45.406 45.100 -0.126 0.000 0.633 45 G HN 0.722 nan 8.290 nan 0.000 0.525 46 E N -1.167 118.939 120.200 -0.156 0.000 2.430 46 E HA 0.629 4.979 4.350 -0.000 0.000 0.279 46 E C -0.853 175.785 176.600 0.063 0.000 1.003 46 E CA -1.428 55.063 56.400 0.151 0.000 0.801 46 E CB 0.791 30.593 29.700 0.170 0.000 1.313 46 E HN 0.134 nan 8.360 nan 0.000 0.459 47 Y N 0.619 121.122 120.300 0.339 0.000 2.480 47 Y HA 0.271 4.821 4.550 -0.000 0.000 0.338 47 Y C 0.439 176.433 175.900 0.157 0.000 1.220 47 Y CA 0.161 58.441 58.100 0.300 0.000 1.430 47 Y CB 0.705 39.413 38.460 0.412 0.000 1.311 47 Y HN 0.182 nan 8.280 nan 0.000 0.575 48 R N 1.569 122.240 120.500 0.284 0.000 2.533 48 R HA 0.523 4.863 4.340 -0.000 0.000 0.288 48 R C -0.945 175.456 176.300 0.169 0.000 1.039 48 R CA -1.193 55.005 56.100 0.164 0.000 0.909 48 R CB 1.681 32.022 30.300 0.069 0.000 1.195 48 R HN 0.751 nan 8.270 nan 0.000 0.438 49 A N 2.162 125.060 122.820 0.131 0.000 2.462 49 A HA 0.247 4.567 4.320 -0.000 0.000 0.243 49 A C 1.021 178.656 177.584 0.085 0.000 1.076 49 A CA -0.223 51.878 52.037 0.107 0.000 0.773 49 A CB 0.478 19.517 19.000 0.065 0.000 1.010 49 A HN 0.491 nan 8.150 nan 0.000 0.493 50 V N 1.748 121.714 119.914 0.087 0.000 3.125 50 V HA 0.089 4.208 4.120 -0.000 0.000 0.249 50 V C 1.202 177.329 176.094 0.055 0.000 1.113 50 V CA 1.852 64.192 62.300 0.066 0.000 1.106 50 V CB -0.491 31.373 31.823 0.068 0.000 0.768 50 V HN 1.103 nan 8.190 nan 0.000 0.468 51 T N -4.587 110.004 114.554 0.061 0.000 2.841 51 T HA 0.361 4.711 4.350 -0.000 0.000 0.296 51 T C 0.460 175.184 174.700 0.040 0.000 1.166 51 T CA -0.572 61.559 62.100 0.051 0.000 1.007 51 T CB 2.082 70.987 68.868 0.062 0.000 1.253 51 T HN -0.104 nan 8.240 nan 0.000 0.511 52 E N 0.180 120.397 120.200 0.027 0.000 2.209 52 E HA -0.084 4.266 4.350 -0.000 0.000 0.196 52 E C 1.820 178.419 176.600 -0.002 0.000 0.993 52 E CA 0.617 57.023 56.400 0.010 0.000 0.819 52 E CB -0.274 29.428 29.700 0.005 0.000 0.745 52 E HN 0.558 nan 8.360 nan 0.000 0.477 53 L N 0.127 121.356 121.223 0.010 0.000 2.083 53 L HA -0.116 4.224 4.340 -0.000 0.000 0.209 53 L C 2.003 178.866 176.870 -0.011 0.000 1.083 53 L CA 1.803 56.636 54.840 -0.011 0.000 0.752 53 L CB -0.580 41.489 42.059 0.017 0.000 0.899 53 L HN 0.163 nan 8.230 nan 0.000 0.433 54 G N -1.371 107.447 108.800 0.031 0.000 2.712 54 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.212 54 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.212 54 G C 1.570 176.457 174.900 -0.022 0.000 1.142 54 G CA -0.208 44.913 45.100 0.035 0.000 0.789 54 G HN 0.281 nan 8.290 nan 0.000 0.535 55 R N 0.721 121.208 120.500 -0.022 0.000 2.096 55 R HA -0.128 4.212 4.340 -0.000 0.000 0.240 55 R C -0.168 176.082 176.300 -0.082 0.000 1.139 55 R CA 1.878 57.959 56.100 -0.032 0.000 0.952 55 R CB -1.118 29.168 30.300 -0.023 0.000 0.854 55 R HN 0.298 nan 8.270 nan 0.000 0.436 56 P HA -0.128 nan 4.420 nan 0.000 0.218 56 P C 0.347 177.478 177.300 -0.280 0.000 1.148 56 P CA 1.274 64.269 63.100 -0.175 0.000 0.822 56 P CB 0.012 31.595 31.700 -0.194 0.000 0.784 57 D N -0.786 119.371 120.400 -0.405 0.000 2.120 57 D HA -0.043 4.597 4.640 -0.000 0.000 0.202 57 D C 2.033 177.948 176.300 -0.642 0.000 0.972 57 D CA 1.282 54.755 54.000 -0.879 0.000 0.837 57 D CB -0.667 39.437 40.800 -1.160 0.000 0.989 57 D HN 0.034 nan 8.370 nan 0.000 0.469 58 A N 1.472 124.170 122.820 -0.203 0.000 1.908 58 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 58 A C 2.125 179.732 177.584 0.039 0.000 1.181 58 A CA 1.388 53.460 52.037 0.059 0.000 0.627 58 A CB -0.402 18.685 19.000 0.145 0.000 0.818 58 A HN 0.064 nan 8.150 nan 0.000 0.445 59 E N -1.267 118.921 120.200 -0.020 0.000 2.031 59 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 59 E C 1.891 178.512 176.600 0.034 0.000 0.994 59 E CA 1.601 58.010 56.400 0.014 0.000 0.800 59 E CB -0.384 29.312 29.700 -0.007 0.000 0.752 59 E HN 0.736 nan 8.360 nan 0.000 0.447 60 Y N -0.184 119.998 120.300 -0.198 0.000 2.200 60 Y HA -0.193 4.357 4.550 -0.000 0.000 0.290 60 Y C 2.015 177.886 175.900 -0.048 0.000 1.137 60 Y CA 1.419 59.411 58.100 -0.179 0.000 1.163 60 Y CB -0.457 37.809 38.460 -0.323 0.000 0.988 60 Y HN 0.092 nan 8.280 nan 0.000 0.518 61 W N 0.632 121.788 121.300 -0.240 0.000 2.388 61 W HA -0.121 4.539 4.660 -0.000 0.000 0.294 61 W C 1.898 178.314 176.519 -0.172 0.000 1.212 61 W CA 1.021 58.124 57.345 -0.404 0.000 1.271 61 W CB -1.295 27.693 29.460 -0.786 0.000 1.126 61 W HN 0.163 nan 8.180 nan 0.000 0.535 62 N N 0.128 118.940 118.700 0.186 0.000 2.453 62 N HA -0.125 4.615 4.740 -0.000 0.000 0.183 62 N C 1.764 177.339 175.510 0.108 0.000 1.041 62 N CA 1.567 54.749 53.050 0.220 0.000 0.900 62 N CB -0.518 38.103 38.487 0.223 0.000 0.961 62 N HN 0.110 nan 8.380 nan 0.000 0.443 63 S N -0.671 115.051 115.700 0.035 0.000 2.562 63 S HA 0.071 4.541 4.470 -0.000 0.000 0.221 63 S C 0.589 175.174 174.600 -0.025 0.000 0.975 63 S CA -0.085 58.121 58.200 0.010 0.000 0.918 63 S CB 0.022 63.228 63.200 0.010 0.000 0.772 63 S HN 0.183 nan 8.310 nan 0.000 0.531 64 Q N 1.019 120.788 119.800 -0.052 0.000 2.456 64 Q HA 0.355 4.695 4.340 -0.000 0.000 0.234 64 Q C 0.139 176.135 176.000 -0.008 0.000 1.061 64 Q CA -0.623 55.143 55.803 -0.062 0.000 0.896 64 Q CB 1.326 29.988 28.738 -0.127 0.000 1.233 64 Q HN 0.041 nan 8.270 nan 0.000 0.506 65 K N 1.339 121.739 120.400 0.000 0.000 2.063 65 K HA -0.161 4.158 4.320 -0.000 0.000 0.208 65 K C 1.006 177.605 176.600 -0.002 0.000 1.048 65 K CA 1.421 57.715 56.287 0.011 0.000 0.928 65 K CB 0.130 32.637 32.500 0.012 0.000 0.713 65 K HN 0.533 nan 8.250 nan 0.000 0.442 66 D N 0.026 120.417 120.400 -0.015 0.000 2.144 66 D HA -0.159 4.481 4.640 -0.000 0.000 0.199 66 D C 1.855 178.129 176.300 -0.044 0.000 0.984 66 D CA 0.776 54.760 54.000 -0.027 0.000 0.834 66 D CB -0.159 40.625 40.800 -0.027 0.000 0.955 66 D HN 0.044 nan 8.370 nan 0.000 0.465 67 L N 0.581 121.777 121.223 -0.045 0.000 1.994 67 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 67 L C 2.186 179.015 176.870 -0.069 0.000 1.071 67 L CA 1.264 56.065 54.840 -0.064 0.000 0.745 67 L CB -0.662 41.362 42.059 -0.058 0.000 0.892 67 L HN -0.062 nan 8.230 nan 0.000 0.431 68 L N -0.156 121.063 121.223 -0.006 0.000 2.083 68 L HA -0.221 4.119 4.340 -0.000 0.000 0.209 68 L C 2.584 179.418 176.870 -0.061 0.000 1.083 68 L CA 1.931 56.768 54.840 -0.006 0.000 0.752 68 L CB -0.737 41.380 42.059 0.096 0.000 0.899 68 L HN 0.506 nan 8.230 nan 0.000 0.433 69 E N -1.496 118.683 120.200 -0.036 0.000 2.072 69 E HA -0.259 4.091 4.350 -0.000 0.000 0.191 69 E C 2.138 178.696 176.600 -0.069 0.000 0.985 69 E CA 0.876 57.257 56.400 -0.032 0.000 0.801 69 E CB -0.069 29.620 29.700 -0.018 0.000 0.750 69 E HN 0.431 nan 8.360 nan 0.000 0.452 70 Q N 0.658 120.398 119.800 -0.100 0.000 2.050 70 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 70 Q C 2.155 178.040 176.000 -0.190 0.000 0.980 70 Q CA 1.359 57.087 55.803 -0.125 0.000 0.840 70 Q CB -0.076 28.582 28.738 -0.134 0.000 0.898 70 Q HN 0.057 nan 8.270 nan 0.000 0.424 71 R N 0.382 120.692 120.500 -0.317 0.000 2.091 71 R HA -0.051 4.289 4.340 -0.000 0.000 0.238 71 R C 2.351 178.427 176.300 -0.375 0.000 1.136 71 R CA 1.570 57.318 56.100 -0.586 0.000 0.959 71 R CB -0.372 29.154 30.300 -1.291 0.000 0.856 71 R HN 0.245 nan 8.270 nan 0.000 0.437 72 R N -0.860 119.539 120.500 -0.169 0.000 2.148 72 R HA 0.019 4.359 4.340 -0.000 0.000 0.227 72 R C 1.769 178.098 176.300 0.048 0.000 1.103 72 R CA 1.298 57.436 56.100 0.062 0.000 0.983 72 R CB -0.081 30.270 30.300 0.085 0.000 0.874 72 R HN 0.200 nan 8.270 nan 0.000 0.451 73 A N 0.167 122.986 122.820 -0.001 0.000 2.220 73 A HA 0.250 4.570 4.320 -0.000 0.000 0.211 73 A C 2.087 179.692 177.584 0.035 0.000 1.176 73 A CA 0.599 52.646 52.037 0.017 0.000 0.834 73 A CB -0.017 18.983 19.000 -0.000 0.000 0.868 73 A HN 0.291 nan 8.150 nan 0.000 0.488 74 A N -0.283 122.550 122.820 0.021 0.000 2.032 74 A HA -0.102 4.218 4.320 -0.000 0.000 0.221 74 A C 2.129 179.815 177.584 0.170 0.000 1.165 74 A CA 1.690 53.776 52.037 0.083 0.000 0.645 74 A CB -0.911 18.095 19.000 0.010 0.000 0.807 74 A HN 0.647 nan 8.150 nan 0.000 0.453 75 V N -0.044 119.948 119.914 0.129 0.000 2.568 75 V HA -0.235 3.885 4.120 -0.000 0.000 0.253 75 V C 1.795 177.948 176.094 0.098 0.000 1.072 75 V CA 2.674 65.037 62.300 0.104 0.000 1.084 75 V CB -0.472 31.396 31.823 0.076 0.000 0.676 75 V HN 0.594 nan 8.190 nan 0.000 0.469 76 D N -0.811 119.649 120.400 0.099 0.000 2.468 76 D HA -0.039 4.601 4.640 -0.000 0.000 0.243 76 D C 2.249 178.627 176.300 0.129 0.000 0.994 76 D CA 1.817 55.877 54.000 0.099 0.000 0.932 76 D CB -0.623 40.219 40.800 0.070 0.000 1.078 76 D HN 0.610 nan 8.370 nan 0.000 0.473 77 T N -1.497 113.123 114.554 0.110 0.000 2.962 77 T HA -0.166 4.184 4.350 -0.000 0.000 0.270 77 T C 1.852 176.660 174.700 0.180 0.000 1.088 77 T CA 0.852 63.010 62.100 0.096 0.000 1.127 77 T CB -0.205 68.682 68.868 0.031 0.000 0.883 77 T HN 0.092 nan 8.240 nan 0.000 0.493 78 Y N 0.281 120.622 120.300 0.068 0.000 2.488 78 Y HA 0.281 4.831 4.550 -0.000 0.000 0.262 78 Y C 2.629 178.637 175.900 0.179 0.000 1.108 78 Y CA -0.512 57.641 58.100 0.088 0.000 1.299 78 Y CB -0.458 38.000 38.460 -0.003 0.000 1.231 78 Y HN 0.230 nan 8.280 nan 0.000 0.507 79 c N 1.775 120.380 118.600 0.009 0.000 2.440 79 c HA -0.158 4.412 4.570 -0.000 0.000 0.282 79 c C 2.703 176.964 174.090 0.285 0.000 1.223 79 c CA 1.703 58.040 56.329 0.013 0.000 1.744 79 c CB -1.283 41.203 42.510 -0.040 0.000 2.061 79 c HN 0.539 nan 8.230 nan 0.000 0.456 80 R N -0.441 120.213 120.500 0.256 0.000 2.105 80 R HA -0.172 4.168 4.340 -0.000 0.000 0.239 80 R C 2.108 178.523 176.300 0.190 0.000 1.135 80 R CA 1.919 58.170 56.100 0.252 0.000 0.967 80 R CB -0.611 29.780 30.300 0.152 0.000 0.861 80 R HN 0.745 nan 8.270 nan 0.000 0.442 81 H N 1.122 120.251 119.070 0.098 0.000 2.293 81 H HA -0.051 4.505 4.556 -0.000 0.000 0.300 81 H C 1.678 177.033 175.328 0.046 0.000 1.082 81 H CA 1.944 58.032 56.048 0.067 0.000 1.308 81 H CB -0.110 29.689 29.762 0.061 0.000 1.375 81 H HN 0.073 nan 8.280 nan 0.000 0.495 82 N N -0.444 118.181 118.700 -0.124 0.000 2.309 82 N HA -0.172 4.568 4.740 -0.000 0.000 0.182 82 N C 1.631 177.026 175.510 -0.192 0.000 1.018 82 N CA 1.106 54.035 53.050 -0.201 0.000 0.876 82 N CB -0.571 37.827 38.487 -0.149 0.000 0.972 82 N HN 0.475 nan 8.380 nan 0.000 0.434 83 Y N 1.269 121.419 120.300 -0.249 0.000 2.200 83 Y HA -0.035 4.515 4.550 -0.000 0.000 0.290 83 Y C 2.352 178.056 175.900 -0.326 0.000 1.137 83 Y CA 1.745 59.600 58.100 -0.408 0.000 1.163 83 Y CB -0.639 37.467 38.460 -0.591 0.000 0.988 83 Y HN 0.020 nan 8.280 nan 0.000 0.518 84 G N -0.683 108.120 108.800 0.005 0.000 2.422 84 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.218 84 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.218 84 G C 1.678 176.479 174.900 -0.165 0.000 1.146 84 G CA 1.333 46.407 45.100 -0.044 0.000 0.769 84 G HN 0.363 nan 8.290 nan 0.000 0.547 85 V N 0.990 120.752 119.914 -0.253 0.000 2.358 85 V HA 0.021 4.141 4.120 -0.000 0.000 0.246 85 V C 2.886 178.871 176.094 -0.182 0.000 1.047 85 V CA 2.005 64.189 62.300 -0.193 0.000 1.035 85 V CB -0.528 31.159 31.823 -0.227 0.000 0.658 85 V HN 0.448 nan 8.190 nan 0.000 0.452 86 G N -1.117 107.438 108.800 -0.409 0.000 2.838 86 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.210 86 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.210 86 G C 1.309 175.601 174.900 -1.014 0.000 1.153 86 G CA 0.535 45.084 45.100 -0.919 0.000 0.778 86 G HN 0.557 nan 8.290 nan 0.000 0.539 87 E N 1.824 121.608 120.200 -0.694 0.000 2.108 87 E HA -0.296 4.054 4.350 -0.000 0.000 0.203 87 E C 2.590 178.945 176.600 -0.409 0.000 1.022 87 E CA 2.075 58.101 56.400 -0.623 0.000 0.823 87 E CB -0.213 29.211 29.700 -0.459 0.000 0.744 87 E HN 0.481 nan 8.360 nan 0.000 0.456 88 S N 0.056 115.599 115.700 -0.262 0.000 2.399 88 S HA -0.186 4.284 4.470 -0.000 0.000 0.231 88 S C 1.660 176.242 174.600 -0.030 0.000 1.022 88 S CA 1.269 59.416 58.200 -0.088 0.000 0.983 88 S CB -0.686 62.529 63.200 0.025 0.000 0.803 88 S HN 0.532 nan 8.310 nan 0.000 0.480 89 F N 1.581 121.436 119.950 -0.159 0.000 2.653 89 F HA 0.503 5.030 4.527 -0.000 0.000 0.304 89 F C 1.417 177.084 175.800 -0.221 0.000 1.092 89 F CA -0.008 57.872 58.000 -0.199 0.000 1.279 89 F CB -0.470 38.384 39.000 -0.244 0.000 1.044 89 F HN 0.322 nan 8.300 nan 0.000 0.564 90 T N -3.393 110.930 114.554 -0.385 0.000 3.447 90 T HA 0.122 4.472 4.350 -0.000 0.000 0.218 90 T C 1.554 176.250 174.700 -0.006 0.000 0.972 90 T CA 0.841 62.850 62.100 -0.152 0.000 1.264 90 T CB -0.807 67.892 68.868 -0.282 0.000 1.284 90 T HN -0.055 nan 8.240 nan 0.000 0.361 91 V N 2.387 122.185 119.914 -0.194 0.000 2.392 91 V HA -0.153 3.967 4.120 -0.000 0.000 0.249 91 V C 2.558 178.633 176.094 -0.031 0.000 1.059 91 V CA 2.131 64.349 62.300 -0.137 0.000 1.051 91 V CB -0.934 30.698 31.823 -0.318 0.000 0.658 91 V HN 0.550 nan 8.190 nan 0.000 0.455 92 Q N -1.026 118.742 119.800 -0.053 0.000 2.319 92 Q HA 0.109 4.449 4.340 -0.000 0.000 0.202 92 Q C 1.178 177.216 176.000 0.062 0.000 0.896 92 Q CA -0.235 55.569 55.803 0.001 0.000 0.942 92 Q CB 0.241 28.962 28.738 -0.028 0.000 1.083 92 Q HN 0.525 nan 8.270 nan 0.000 0.510 93 R N 1.452 122.009 120.500 0.095 0.000 2.522 93 R HA 0.102 4.442 4.340 -0.000 0.000 0.284 93 R C -0.796 175.667 176.300 0.272 0.000 1.032 93 R CA 0.640 56.811 56.100 0.118 0.000 1.049 93 R CB 0.410 30.709 30.300 -0.003 0.000 0.956 93 R HN -0.032 nan 8.270 nan 0.000 0.422 94 R N 2.953 123.586 120.500 0.223 0.000 2.522 94 R HA 0.353 4.693 4.340 -0.000 0.000 0.283 94 R C -1.671 174.784 176.300 0.259 0.000 1.074 94 R CA -0.691 55.587 56.100 0.296 0.000 0.925 94 R CB 2.472 32.897 30.300 0.209 0.000 1.205 94 R HN 0.330 nan 8.270 nan 0.000 0.436 95 V N 2.332 122.450 119.914 0.340 0.000 2.482 95 V HA 0.241 4.361 4.120 -0.000 0.000 0.295 95 V C -0.032 176.173 176.094 0.185 0.000 1.026 95 V CA -0.841 61.600 62.300 0.235 0.000 0.856 95 V CB 1.627 33.593 31.823 0.238 0.000 1.001 95 V HN 0.712 nan 8.190 nan 0.000 0.424 96 E N 7.051 127.314 120.200 0.105 0.000 2.414 96 E HA 0.161 4.511 4.350 -0.000 0.000 0.263 96 E C -2.173 174.422 176.600 -0.009 0.000 1.000 96 E CA -1.237 55.169 56.400 0.009 0.000 0.914 96 E CB 1.062 30.779 29.700 0.028 0.000 0.948 96 E HN 0.446 nan 8.360 nan 0.000 0.444 97 P HA 0.077 nan 4.420 nan 0.000 0.277 97 P C -1.217 176.075 177.300 -0.013 0.000 1.240 97 P CA -0.171 62.902 63.100 -0.045 0.000 0.798 97 P CB 0.808 32.284 31.700 -0.374 0.000 0.979 98 K N 1.831 122.265 120.400 0.057 0.000 2.227 98 K HA 0.404 4.724 4.320 -0.000 0.000 0.280 98 K C -1.180 175.440 176.600 0.033 0.000 1.041 98 K CA -0.628 55.687 56.287 0.047 0.000 0.905 98 K CB 0.573 33.117 32.500 0.075 0.000 1.068 98 K HN 0.213 nan 8.250 nan 0.000 0.470 99 V N 3.079 123.001 119.914 0.014 0.000 2.487 99 V HA 0.434 4.554 4.120 -0.000 0.000 0.298 99 V C -0.365 175.759 176.094 0.049 0.000 1.028 99 V CA -0.810 61.492 62.300 0.004 0.000 0.860 99 V CB 1.561 33.352 31.823 -0.054 0.000 0.991 99 V HN 0.923 nan 8.190 nan 0.000 0.427 100 T N 3.496 118.105 114.554 0.093 0.000 2.916 100 T HA 0.730 5.080 4.350 -0.000 0.000 0.305 100 T C -1.586 173.231 174.700 0.195 0.000 1.119 100 T CA -0.288 61.914 62.100 0.170 0.000 1.008 100 T CB 1.878 70.883 68.868 0.228 0.000 1.129 100 T HN 0.407 nan 8.240 nan 0.000 0.480 101 V N 5.685 125.749 119.914 0.249 0.000 2.588 101 V HA 0.803 4.923 4.120 -0.000 0.000 0.304 101 V C -1.337 174.959 176.094 0.338 0.000 1.042 101 V CA -0.628 61.793 62.300 0.200 0.000 0.877 101 V CB 1.228 33.217 31.823 0.278 0.000 0.996 101 V HN 0.935 nan 8.190 nan 0.000 0.425 102 Y N 3.792 124.149 120.300 0.095 0.000 2.592 102 Y HA 0.778 5.328 4.550 -0.000 0.000 0.334 102 Y C -3.140 172.628 175.900 -0.221 0.000 1.136 102 Y CA -2.999 55.100 58.100 -0.001 0.000 1.042 102 Y CB 1.478 39.976 38.460 0.064 0.000 1.325 102 Y HN 0.418 nan 8.280 nan 0.000 0.457 103 P HA 0.082 nan 4.420 nan 0.000 0.275 103 P C -0.014 177.241 177.300 -0.075 0.000 1.228 103 P CA -0.019 62.877 63.100 -0.341 0.000 0.786 103 P CB 1.842 33.330 31.700 -0.354 0.000 0.927 104 S N 1.619 117.238 115.700 -0.134 0.000 2.573 104 S HA 0.002 4.472 4.470 -0.000 0.000 0.277 104 S C 1.126 175.733 174.600 0.012 0.000 1.346 104 S CA -0.070 58.111 58.200 -0.031 0.000 1.034 104 S CB 0.103 63.254 63.200 -0.082 0.000 0.879 104 S HN 0.247 nan 8.310 nan 0.000 0.528 105 K N 2.109 122.538 120.400 0.049 0.000 2.486 105 K HA 0.071 4.391 4.320 -0.000 0.000 0.194 105 K C 1.733 178.338 176.600 0.008 0.000 1.033 105 K CA 0.772 57.080 56.287 0.034 0.000 1.004 105 K CB -0.261 32.264 32.500 0.040 0.000 0.798 105 K HN 0.512 nan 8.250 nan 0.000 0.495 106 T N 0.575 115.125 114.554 -0.007 0.000 2.697 106 T HA -0.068 4.282 4.350 -0.000 0.000 0.244 106 T C -0.178 174.505 174.700 -0.028 0.000 1.090 106 T CA 0.270 62.358 62.100 -0.019 0.000 1.255 106 T CB -0.044 68.805 68.868 -0.031 0.000 0.931 106 T HN 0.092 nan 8.240 nan 0.000 0.406 107 Q N 0.981 120.752 119.800 -0.049 0.000 2.451 107 Q HA -0.111 4.229 4.340 -0.000 0.000 0.334 107 Q C -1.998 173.982 176.000 -0.033 0.000 1.462 107 Q CA 0.320 56.094 55.803 -0.049 0.000 0.876 107 Q CB -1.687 27.030 28.738 -0.035 0.000 1.125 107 Q HN 0.467 nan 8.270 nan 0.000 0.358 108 P HA -0.123 nan 4.420 nan 0.000 0.199 108 P C 0.856 178.146 177.300 -0.017 0.000 1.146 108 P CA 0.528 63.605 63.100 -0.038 0.000 0.905 108 P CB -0.216 31.448 31.700 -0.060 0.000 0.737 109 L N -0.836 120.363 121.223 -0.040 0.000 2.654 109 L HA 0.078 4.418 4.340 -0.000 0.000 0.271 109 L C 1.225 178.193 176.870 0.164 0.000 1.169 109 L CA -0.649 54.209 54.840 0.029 0.000 0.947 109 L CB -0.693 41.330 42.059 -0.061 0.000 1.232 109 L HN -0.054 nan 8.230 nan 0.000 0.486 110 Q N 2.529 122.416 119.800 0.146 0.000 0.819 110 Q HA -0.274 4.066 4.340 -0.000 0.000 0.843 110 Q C 0.397 176.497 176.000 0.167 0.000 0.891 110 Q CA 1.939 57.832 55.803 0.150 0.000 0.856 110 Q CB -0.626 28.219 28.738 0.177 0.000 0.912 110 Q HN 0.768 nan 8.270 nan 0.000 0.219 111 H N 0.835 119.912 119.070 0.012 0.000 5.205 111 H HA -0.037 4.519 4.556 -0.000 0.000 0.152 111 H C -0.283 174.849 175.328 -0.327 0.000 0.722 111 H CA 0.912 56.895 56.048 -0.109 0.000 1.351 111 H CB -0.888 28.789 29.762 -0.142 0.000 1.530 111 H HN 0.233 nan 8.280 nan 0.000 0.960 112 H N 0.168 119.229 119.070 -0.014 0.000 2.917 112 H HA 0.287 4.843 4.556 -0.000 0.000 0.269 112 H C -0.579 174.688 175.328 -0.102 0.000 1.488 112 H CA -0.951 55.066 56.048 -0.053 0.000 1.173 112 H CB 1.667 31.394 29.762 -0.058 0.000 1.868 112 H HN 0.468 nan 8.280 nan 0.000 0.600 113 N N 1.153 119.856 118.700 0.004 0.000 3.193 113 N HA 0.058 4.798 4.740 -0.000 0.000 0.234 113 N C -1.598 173.752 175.510 -0.267 0.000 1.267 113 N CA -0.169 52.797 53.050 -0.139 0.000 0.875 113 N CB 1.479 39.870 38.487 -0.160 0.000 1.592 113 N HN 0.351 nan 8.380 nan 0.000 0.648 114 L N 5.009 126.084 121.223 -0.246 0.000 2.325 114 L HA 0.396 4.736 4.340 -0.000 0.000 0.284 114 L C -0.446 176.187 176.870 -0.395 0.000 1.089 114 L CA -0.135 54.524 54.840 -0.302 0.000 0.836 114 L CB 0.404 42.336 42.059 -0.212 0.000 1.184 114 L HN 0.487 nan 8.230 nan 0.000 0.444 115 L N 5.323 126.220 121.223 -0.543 0.000 2.379 115 L HA 0.475 4.815 4.340 -0.000 0.000 0.269 115 L C -0.436 176.215 176.870 -0.365 0.000 1.084 115 L CA -0.710 53.773 54.840 -0.596 0.000 0.802 115 L CB 1.912 43.450 42.059 -0.867 0.000 1.175 115 L HN 0.297 nan 8.230 nan 0.000 0.448 116 V N 1.483 121.201 119.914 -0.325 0.000 2.483 116 V HA 0.204 4.324 4.120 -0.000 0.000 0.297 116 V C -0.581 175.392 176.094 -0.201 0.000 1.027 116 V CA -0.613 61.517 62.300 -0.282 0.000 0.855 116 V CB 1.806 33.283 31.823 -0.576 0.000 0.995 116 V HN 0.860 nan 8.190 nan 0.000 0.424 117 c N 4.990 123.633 118.600 0.071 0.000 2.239 117 c HA 0.643 5.213 4.570 -0.000 0.000 0.323 117 c C 0.742 174.800 174.090 -0.053 0.000 1.205 117 c CA -0.227 56.078 56.329 -0.040 0.000 1.584 117 c CB -0.028 42.336 42.510 -0.245 0.000 2.201 117 c HN 0.922 nan 8.230 nan 0.000 0.475 118 S N 4.371 120.060 115.700 -0.020 0.000 2.475 118 S HA 0.714 5.184 4.470 -0.000 0.000 0.281 118 S C -0.676 173.963 174.600 0.064 0.000 1.198 118 S CA -0.392 57.855 58.200 0.078 0.000 1.063 118 S CB 0.585 63.920 63.200 0.225 0.000 0.972 118 S HN 0.724 nan 8.310 nan 0.000 0.486 119 V N 5.290 125.250 119.914 0.078 0.000 2.447 119 V HA 0.650 4.770 4.120 -0.000 0.000 0.292 119 V C -0.182 176.076 176.094 0.274 0.000 1.021 119 V CA -0.624 61.707 62.300 0.053 0.000 0.850 119 V CB 1.097 32.843 31.823 -0.129 0.000 1.005 119 V HN 0.975 nan 8.190 nan 0.000 0.426 120 S N 2.132 118.009 115.700 0.294 0.000 2.685 120 S HA 0.848 5.318 4.470 -0.000 0.000 0.282 120 S C 0.690 175.499 174.600 0.348 0.000 1.159 120 S CA -0.070 58.345 58.200 0.358 0.000 0.833 120 S CB 1.804 65.119 63.200 0.193 0.000 1.151 120 S HN 2.228 nan 8.310 nan 0.000 0.485 121 G N 0.300 109.223 108.800 0.205 0.000 2.168 121 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.257 121 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.257 121 G C -0.203 174.824 174.900 0.211 0.000 0.997 121 G CA 0.803 45.993 45.100 0.151 0.000 0.708 121 G HN 1.538 nan 8.290 nan 0.000 0.520 122 F N -1.531 118.485 119.950 0.110 0.000 2.450 122 F HA 0.891 5.418 4.527 -0.000 0.000 0.328 122 F C -0.265 175.729 175.800 0.324 0.000 1.068 122 F CA -3.033 55.011 58.000 0.074 0.000 1.007 122 F CB 1.102 39.960 39.000 -0.237 0.000 1.251 122 F HN 0.168 nan 8.300 nan 0.000 0.492 123 Y N 1.838 122.365 120.300 0.380 0.000 2.480 123 Y HA 0.447 4.997 4.550 -0.000 0.000 0.329 123 Y C -2.943 173.242 175.900 0.476 0.000 1.127 123 Y CA -2.420 55.913 58.100 0.387 0.000 1.037 123 Y CB 2.215 40.886 38.460 0.352 0.000 1.320 123 Y HN 0.549 nan 8.280 nan 0.000 0.446 124 P HA 0.160 nan 4.420 nan 0.000 0.277 124 P C 0.371 177.287 177.300 -0.639 0.000 1.276 124 P CA 0.469 63.015 63.100 -0.923 0.000 0.788 124 P CB 1.023 32.365 31.700 -0.597 0.000 1.114 125 G N -0.507 107.536 108.800 -1.262 0.000 2.471 125 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.219 125 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.219 125 G C 0.891 175.528 174.900 -0.438 0.000 1.125 125 G CA 0.333 44.568 45.100 -1.442 0.000 0.775 125 G HN 0.613 nan 8.290 nan 0.000 0.548 126 S N 0.009 115.506 115.700 -0.339 0.000 2.515 126 S HA 0.455 4.925 4.470 -0.000 0.000 0.285 126 S C -0.360 174.179 174.600 -0.101 0.000 1.265 126 S CA -0.283 57.803 58.200 -0.191 0.000 1.079 126 S CB 0.026 63.101 63.200 -0.207 0.000 0.877 126 S HN 0.309 nan 8.310 nan 0.000 0.493 127 I N 3.262 123.806 120.570 -0.044 0.000 2.882 127 I HA 0.385 4.555 4.170 -0.000 0.000 0.298 127 I C -1.757 174.328 176.117 -0.053 0.000 1.462 127 I CA -0.515 60.764 61.300 -0.036 0.000 1.000 127 I CB 1.951 39.909 38.000 -0.071 0.000 1.340 127 I HN 0.610 nan 8.210 nan 0.000 0.462 128 E N 5.467 125.629 120.200 -0.063 0.000 2.218 128 E HA 0.517 4.867 4.350 -0.000 0.000 0.263 128 E C -1.531 175.030 176.600 -0.066 0.000 0.879 128 E CA -0.731 55.641 56.400 -0.047 0.000 0.762 128 E CB 2.798 32.484 29.700 -0.024 0.000 1.166 128 E HN 0.267 nan 8.360 nan 0.000 0.415 129 V N 3.945 123.819 119.914 -0.067 0.000 2.378 129 V HA 0.450 4.570 4.120 -0.000 0.000 0.288 129 V C -0.105 175.941 176.094 -0.081 0.000 1.016 129 V CA -0.690 61.546 62.300 -0.106 0.000 0.840 129 V CB 1.175 32.919 31.823 -0.132 0.000 0.994 129 V HN 0.580 nan 8.190 nan 0.000 0.431 130 R N 2.708 123.169 120.500 -0.065 0.000 2.803 130 R HA 0.566 4.906 4.340 -0.000 0.000 0.276 130 R C -1.648 174.618 176.300 -0.057 0.000 0.978 130 R CA -0.642 55.439 56.100 -0.031 0.000 0.939 130 R CB 2.561 32.901 30.300 0.067 0.000 1.179 130 R HN 0.605 nan 8.270 nan 0.000 0.472 131 W N 1.406 122.642 121.300 -0.106 0.000 2.606 131 W HA 0.480 5.140 4.660 -0.000 0.000 0.332 131 W C -0.852 175.548 176.519 -0.199 0.000 1.052 131 W CA -0.328 57.017 57.345 0.001 0.000 1.223 131 W CB 1.261 30.714 29.460 -0.012 0.000 1.383 131 W HN 0.326 nan 8.180 nan 0.000 0.524 132 F N 1.892 122.103 119.950 0.434 0.000 2.576 132 F HA 0.482 5.009 4.527 -0.000 0.000 0.313 132 F C -0.114 175.844 175.800 0.263 0.000 1.078 132 F CA -1.386 56.771 58.000 0.261 0.000 0.921 132 F CB 2.137 41.222 39.000 0.141 0.000 1.232 132 F HN 0.117 nan 8.300 nan 0.000 0.459 133 R N 2.854 123.526 120.500 0.287 0.000 2.358 133 R HA 0.360 4.700 4.340 -0.000 0.000 0.309 133 R C -0.821 175.479 176.300 0.000 0.000 1.026 133 R CA -0.325 55.786 56.100 0.019 0.000 0.909 133 R CB 0.098 30.416 30.300 0.030 0.000 1.153 133 R HN 0.799 nan 8.270 nan 0.000 0.515 134 N N 3.326 122.003 118.700 -0.038 0.000 2.746 134 N HA -0.179 4.561 4.740 -0.000 0.000 0.250 134 N C 0.598 176.138 175.510 0.050 0.000 1.055 134 N CA 1.427 54.467 53.050 -0.016 0.000 0.699 134 N CB -1.186 37.274 38.487 -0.044 0.000 0.919 134 N HN 1.096 nan 8.380 nan 0.000 0.548 135 G N -0.602 108.253 108.800 0.092 0.000 2.257 135 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.267 135 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.267 135 G C -0.027 175.021 174.900 0.248 0.000 0.984 135 G CA 1.066 46.224 45.100 0.095 0.000 0.626 135 G HN 0.832 nan 8.290 nan 0.000 0.540 136 Q N 0.404 120.365 119.800 0.268 0.000 2.293 136 Q HA 0.689 5.029 4.340 -0.000 0.000 0.261 136 Q C -0.100 176.038 176.000 0.229 0.000 0.960 136 Q CA -0.740 55.217 55.803 0.256 0.000 0.882 136 Q CB 1.979 30.789 28.738 0.120 0.000 1.275 136 Q HN 0.437 nan 8.270 nan 0.000 0.445 137 E N 2.068 122.297 120.200 0.049 0.000 2.437 137 E HA -0.056 4.294 4.350 -0.000 0.000 0.263 137 E C -0.630 175.840 176.600 -0.216 0.000 1.030 137 E CA 0.027 56.120 56.400 -0.512 0.000 0.934 137 E CB 0.700 30.055 29.700 -0.576 0.000 0.943 137 E HN 0.464 nan 8.360 nan 0.000 0.444 138 E N 3.849 123.921 120.200 -0.215 0.000 2.081 138 E HA 0.070 4.420 4.350 -0.000 0.000 0.281 138 E C 0.080 176.640 176.600 -0.067 0.000 0.986 138 E CA -0.397 55.967 56.400 -0.059 0.000 0.796 138 E CB 1.456 31.171 29.700 0.025 0.000 1.085 138 E HN 0.391 nan 8.360 nan 0.000 0.398 139 K N 1.054 121.426 120.400 -0.048 0.000 2.044 139 K HA 0.122 4.442 4.320 -0.000 0.000 0.204 139 K C 0.923 177.507 176.600 -0.027 0.000 1.045 139 K CA 0.449 56.714 56.287 -0.038 0.000 0.951 139 K CB 0.043 32.526 32.500 -0.028 0.000 0.738 139 K HN 0.445 nan 8.250 nan 0.000 0.443 140 A N -0.609 122.196 122.820 -0.025 0.000 2.252 140 A HA 0.531 4.851 4.320 -0.000 0.000 0.305 140 A C 0.943 178.498 177.584 -0.049 0.000 1.097 140 A CA 0.312 52.331 52.037 -0.030 0.000 0.849 140 A CB 0.268 19.254 19.000 -0.023 0.000 1.142 140 A HN 0.468 nan 8.150 nan 0.000 0.499 141 G N -1.461 107.303 108.800 -0.061 0.000 2.184 141 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.264 141 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.264 141 G C 0.168 174.996 174.900 -0.119 0.000 0.975 141 G CA 0.334 45.374 45.100 -0.099 0.000 0.642 141 G HN 1.403 nan 8.290 nan 0.000 0.536 142 V N 0.821 120.693 119.914 -0.070 0.000 2.432 142 V HA 0.640 4.760 4.120 -0.000 0.000 0.275 142 V C 0.362 176.448 176.094 -0.013 0.000 1.043 142 V CA -0.565 61.716 62.300 -0.031 0.000 0.925 142 V CB 1.718 33.567 31.823 0.042 0.000 0.985 142 V HN 0.312 nan 8.190 nan 0.000 0.466 143 V N 3.792 123.702 119.914 -0.006 0.000 2.686 143 V HA 0.577 4.697 4.120 -0.000 0.000 0.306 143 V C -0.176 175.935 176.094 0.028 0.000 1.065 143 V CA -0.307 61.992 62.300 -0.001 0.000 0.894 143 V CB 2.156 33.961 31.823 -0.030 0.000 1.004 143 V HN 0.863 nan 8.190 nan 0.000 0.424 144 S N 1.808 117.527 115.700 0.031 0.000 2.568 144 S HA 0.497 4.967 4.470 -0.000 0.000 0.302 144 S C 1.022 175.644 174.600 0.036 0.000 1.082 144 S CA 0.239 58.465 58.200 0.044 0.000 1.009 144 S CB 1.978 65.208 63.200 0.050 0.000 1.069 144 S HN 1.026 nan 8.310 nan 0.000 0.500 145 T N 0.520 115.101 114.554 0.045 0.000 3.100 145 T HA 0.488 4.838 4.350 -0.000 0.000 0.253 145 T C 1.114 175.844 174.700 0.049 0.000 1.118 145 T CA 0.552 62.677 62.100 0.042 0.000 1.058 145 T CB -0.879 68.018 68.868 0.048 0.000 0.953 145 T HN 1.681 nan 8.240 nan 0.000 0.515 146 G N 1.033 109.868 108.800 0.058 0.000 2.756 146 G HA2 0.002 3.962 3.960 -0.000 0.000 0.678 146 G HA3 0.002 3.962 3.960 -0.000 0.000 0.678 146 G C -0.889 174.068 174.900 0.095 0.000 1.349 146 G CA -0.540 44.599 45.100 0.065 0.000 0.847 146 G HN 0.707 nan 8.290 nan 0.000 0.548 147 L N 0.167 121.455 121.223 0.108 0.000 2.313 147 L HA 0.727 5.067 4.340 -0.000 0.000 0.282 147 L C 0.196 177.163 176.870 0.161 0.000 1.092 147 L CA -0.347 54.593 54.840 0.166 0.000 0.831 147 L CB 0.562 42.715 42.059 0.157 0.000 1.159 147 L HN 0.479 nan 8.230 nan 0.000 0.442 148 I N 4.619 125.285 120.570 0.159 0.000 2.354 148 I HA 0.310 4.480 4.170 -0.000 0.000 0.292 148 I C -0.076 176.015 176.117 -0.043 0.000 0.989 148 I CA -0.127 61.210 61.300 0.061 0.000 1.188 148 I CB 1.568 39.586 38.000 0.031 0.000 1.342 148 I HN 0.595 nan 8.210 nan 0.000 0.457 149 Q N 5.392 125.079 119.800 -0.189 0.000 2.360 149 Q HA 0.263 4.603 4.340 -0.000 0.000 0.254 149 Q C 0.269 176.016 176.000 -0.422 0.000 0.975 149 Q CA -0.391 55.047 55.803 -0.609 0.000 0.912 149 Q CB 0.678 29.121 28.738 -0.491 0.000 1.212 149 Q HN 0.535 nan 8.270 nan 0.000 0.452 150 N N 3.071 121.503 118.700 -0.446 0.000 2.515 150 N HA 0.005 4.744 4.740 -0.000 0.000 0.185 150 N C 0.863 176.252 175.510 -0.202 0.000 1.109 150 N CA 0.949 53.852 53.050 -0.246 0.000 0.903 150 N CB 0.398 38.778 38.487 -0.179 0.000 0.969 150 N HN 0.921 nan 8.380 nan 0.000 0.450 151 G N 1.639 110.275 108.800 -0.274 0.000 2.179 151 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.260 151 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.260 151 G C 0.078 174.918 174.900 -0.101 0.000 0.977 151 G CA 0.617 45.603 45.100 -0.190 0.000 0.641 151 G HN 0.550 nan 8.290 nan 0.000 0.533 152 D N -1.899 118.458 120.400 -0.071 0.000 2.623 152 D HA 0.277 4.917 4.640 -0.000 0.000 0.252 152 D C 0.654 177.102 176.300 0.246 0.000 1.294 152 D CA -0.857 53.198 54.000 0.093 0.000 0.824 152 D CB -0.766 40.063 40.800 0.048 0.000 1.070 152 D HN 0.653 nan 8.370 nan 0.000 0.487 153 W N -0.311 120.938 121.300 -0.084 0.000 3.653 153 W HA -0.194 4.466 4.660 -0.000 0.000 0.339 153 W C -0.066 176.535 176.519 0.137 0.000 1.296 153 W CA 0.490 57.830 57.345 -0.009 0.000 0.693 153 W CB -2.408 26.947 29.460 -0.175 0.000 2.388 153 W HN 0.165 nan 8.180 nan 0.000 1.300 154 T N -0.262 114.341 114.554 0.082 0.000 2.903 154 T HA 0.748 5.098 4.350 -0.000 0.000 0.299 154 T C -0.792 173.729 174.700 -0.300 0.000 1.093 154 T CA -0.447 61.696 62.100 0.072 0.000 1.002 154 T CB 1.078 69.970 68.868 0.039 0.000 1.127 154 T HN -0.146 nan 8.240 nan 0.000 0.488 155 F N 1.615 121.280 119.950 -0.475 0.000 2.631 155 F HA 0.715 5.242 4.527 -0.000 0.000 0.328 155 F C 0.121 175.514 175.800 -0.679 0.000 1.067 155 F CA -0.673 56.923 58.000 -0.674 0.000 0.969 155 F CB 2.078 40.477 39.000 -1.001 0.000 1.332 155 F HN 0.587 nan 8.300 nan 0.000 0.490 156 Q N -0.417 119.340 119.800 -0.073 0.000 2.482 156 Q HA 0.748 5.088 4.340 -0.000 0.000 0.286 156 Q C -1.648 174.519 176.000 0.278 0.000 1.007 156 Q CA -0.970 54.954 55.803 0.201 0.000 0.801 156 Q CB 2.736 31.544 28.738 0.116 0.000 1.455 156 Q HN 0.681 nan 8.270 nan 0.000 0.398 157 T N 0.518 115.251 114.554 0.298 0.000 2.977 157 T HA 0.489 4.839 4.350 -0.000 0.000 0.345 157 T C -2.016 172.767 174.700 0.139 0.000 1.562 157 T CA -0.585 61.637 62.100 0.204 0.000 1.090 157 T CB 1.271 70.276 68.868 0.228 0.000 1.383 157 T HN 0.581 nan 8.240 nan 0.000 0.484 158 L N 3.503 124.785 121.223 0.100 0.000 2.356 158 L HA 0.797 5.137 4.340 -0.000 0.000 0.277 158 L C -0.809 176.102 176.870 0.068 0.000 0.996 158 L CA -1.120 53.763 54.840 0.072 0.000 0.822 158 L CB 2.154 44.252 42.059 0.065 0.000 1.256 158 L HN 0.412 nan 8.230 nan 0.000 0.413 159 V N 3.925 123.888 119.914 0.082 0.000 2.376 159 V HA 0.408 4.528 4.120 -0.000 0.000 0.287 159 V C 0.013 176.274 176.094 0.278 0.000 1.015 159 V CA -0.432 61.954 62.300 0.145 0.000 0.834 159 V CB 1.575 33.469 31.823 0.119 0.000 1.001 159 V HN 0.657 nan 8.190 nan 0.000 0.428 160 M N 5.057 124.741 119.600 0.140 0.000 2.359 160 M HA 0.641 5.121 4.480 -0.000 0.000 0.322 160 M C -0.725 175.477 176.300 -0.164 0.000 1.166 160 M CA -0.543 54.761 55.300 0.007 0.000 1.067 160 M CB 1.373 33.924 32.600 -0.081 0.000 1.523 160 M HN 0.520 nan 8.290 nan 0.000 0.467 161 L N 1.672 122.591 121.223 -0.506 0.000 2.504 161 L HA 0.498 4.838 4.340 -0.000 0.000 0.265 161 L C -1.033 175.484 176.870 -0.587 0.000 0.975 161 L CA -0.412 53.987 54.840 -0.736 0.000 0.864 161 L CB 1.356 42.454 42.059 -1.601 0.000 1.212 161 L HN 0.662 nan 8.230 nan 0.000 0.416 162 E N 2.694 122.668 120.200 -0.377 0.000 2.299 162 E HA 0.492 4.842 4.350 -0.000 0.000 0.272 162 E C -0.437 175.998 176.600 -0.276 0.000 1.043 162 E CA 0.277 56.499 56.400 -0.297 0.000 0.895 162 E CB 0.634 30.198 29.700 -0.227 0.000 1.011 162 E HN 0.685 nan 8.360 nan 0.000 0.432 163 T N 0.149 114.540 114.554 -0.272 0.000 2.916 163 T HA 0.587 4.937 4.350 -0.000 0.000 0.292 163 T C -0.641 174.041 174.700 -0.030 0.000 1.064 163 T CA -0.976 60.980 62.100 -0.241 0.000 1.011 163 T CB 1.355 69.832 68.868 -0.651 0.000 1.152 163 T HN 0.081 nan 8.240 nan 0.000 0.510 164 V N 3.301 123.215 119.914 -0.000 0.000 2.225 164 V HA 0.358 4.478 4.120 -0.000 0.000 0.264 164 V C -2.149 173.974 176.094 0.049 0.000 1.067 164 V CA -1.721 60.562 62.300 -0.028 0.000 0.903 164 V CB 0.256 32.054 31.823 -0.042 0.000 1.136 164 V HN 0.839 nan 8.190 nan 0.000 0.456 165 P HA 0.057 nan 4.420 nan 0.000 0.261 165 P C -0.415 176.970 177.300 0.140 0.000 1.173 165 P CA 0.277 63.475 63.100 0.164 0.000 0.760 165 P CB 0.745 32.529 31.700 0.140 0.000 0.783 166 R N 1.673 122.279 120.500 0.176 0.000 2.473 166 R HA 0.266 4.606 4.340 -0.000 0.000 0.303 166 R C -0.032 176.322 176.300 0.090 0.000 1.002 166 R CA -0.675 55.488 56.100 0.105 0.000 0.884 166 R CB 1.419 31.769 30.300 0.084 0.000 1.173 166 R HN 0.457 nan 8.270 nan 0.000 0.464 167 S N 1.602 117.341 115.700 0.064 0.000 2.931 167 S HA 0.025 4.495 4.470 -0.000 0.000 0.342 167 S C 1.327 175.941 174.600 0.023 0.000 1.220 167 S CA 1.769 59.992 58.200 0.040 0.000 1.045 167 S CB -0.053 63.161 63.200 0.024 0.000 0.758 167 S HN 0.940 nan 8.310 nan 0.000 0.508 168 G N 3.511 112.317 108.800 0.009 0.000 2.179 168 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.220 168 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.220 168 G C -0.212 174.675 174.900 -0.022 0.000 0.990 168 G CA 0.146 45.240 45.100 -0.010 0.000 0.646 168 G HN 0.722 nan 8.290 nan 0.000 0.517 169 E N -0.252 119.942 120.200 -0.010 0.000 2.319 169 E HA 0.525 4.875 4.350 -0.000 0.000 0.268 169 E C -0.338 176.204 176.600 -0.097 0.000 1.050 169 E CA -0.502 55.842 56.400 -0.093 0.000 0.878 169 E CB 2.180 31.797 29.700 -0.139 0.000 1.066 169 E HN 0.109 nan 8.360 nan 0.000 0.406 170 V N 3.554 123.361 119.914 -0.177 0.000 2.349 170 V HA 0.162 4.282 4.120 -0.000 0.000 0.284 170 V C -1.269 174.791 176.094 -0.057 0.000 1.014 170 V CA -0.733 61.538 62.300 -0.049 0.000 0.826 170 V CB -0.002 31.812 31.823 -0.015 0.000 1.009 170 V HN 0.560 nan 8.190 nan 0.000 0.431 171 Y N 2.397 122.883 120.300 0.311 0.000 2.425 171 Y HA 0.478 5.028 4.550 -0.000 0.000 0.347 171 Y C 1.047 177.272 175.900 0.543 0.000 0.976 171 Y CA -0.213 58.141 58.100 0.423 0.000 1.190 171 Y CB 1.356 40.045 38.460 0.382 0.000 1.136 171 Y HN 0.506 nan 8.280 nan 0.000 0.517 172 T N 3.133 118.038 114.554 0.585 0.000 2.794 172 T HA 0.244 4.594 4.350 -0.000 0.000 0.280 172 T C -0.764 174.060 174.700 0.206 0.000 0.987 172 T CA -0.553 61.760 62.100 0.354 0.000 0.993 172 T CB 0.836 69.803 68.868 0.165 0.000 0.939 172 T HN 0.729 nan 8.240 nan 0.000 0.449 173 c N 4.741 123.207 118.600 -0.223 0.000 2.273 173 c HA 0.562 5.132 4.570 -0.000 0.000 0.328 173 c C 0.085 174.015 174.090 -0.267 0.000 1.275 173 c CA -0.453 55.478 56.329 -0.664 0.000 1.704 173 c CB -0.523 41.388 42.510 -0.998 0.000 2.326 173 c HN 0.953 nan 8.230 nan 0.000 0.517 174 Q N 4.463 124.185 119.800 -0.131 0.000 2.316 174 Q HA 0.720 5.060 4.340 -0.000 0.000 0.264 174 Q C -1.577 174.368 176.000 -0.091 0.000 0.987 174 Q CA -0.464 55.297 55.803 -0.070 0.000 0.852 174 Q CB 1.671 30.416 28.738 0.012 0.000 1.287 174 Q HN 0.694 nan 8.270 nan 0.000 0.448 175 V N 3.902 123.751 119.914 -0.108 0.000 2.483 175 V HA 0.374 4.494 4.120 -0.000 0.000 0.297 175 V C -0.923 175.124 176.094 -0.078 0.000 1.027 175 V CA -0.707 61.521 62.300 -0.120 0.000 0.855 175 V CB 1.795 33.510 31.823 -0.180 0.000 0.995 175 V HN 0.835 nan 8.190 nan 0.000 0.424 176 E N 4.072 124.239 120.200 -0.055 0.000 2.158 176 E HA 0.557 4.907 4.350 -0.000 0.000 0.271 176 E C -1.093 175.511 176.600 0.006 0.000 0.911 176 E CA -0.556 55.830 56.400 -0.023 0.000 0.767 176 E CB 1.952 31.639 29.700 -0.021 0.000 1.120 176 E HN 0.719 nan 8.360 nan 0.000 0.405 177 H N 3.116 122.128 119.070 -0.097 0.000 2.996 177 H HA 0.190 4.746 4.556 -0.000 0.000 0.368 177 H C -2.348 172.953 175.328 -0.045 0.000 1.185 177 H CA -2.062 53.929 56.048 -0.094 0.000 1.160 177 H CB 2.338 32.015 29.762 -0.143 0.000 1.820 177 H HN 0.198 nan 8.280 nan 0.000 0.547 178 P HA -0.165 nan 4.420 nan 0.000 0.220 178 P C 1.297 178.598 177.300 0.002 0.000 1.144 178 P CA 1.918 64.883 63.100 -0.224 0.000 0.800 178 P CB 0.187 31.694 31.700 -0.322 0.000 0.772 179 S N -1.770 114.089 115.700 0.265 0.000 2.481 179 S HA 0.017 4.487 4.470 -0.000 0.000 0.231 179 S C 0.796 175.483 174.600 0.145 0.000 0.996 179 S CA 0.336 58.700 58.200 0.274 0.000 0.942 179 S CB -1.105 62.317 63.200 0.371 0.000 0.768 179 S HN 0.070 nan 8.310 nan 0.000 0.520 180 V N -0.526 119.458 119.914 0.116 0.000 2.735 180 V HA 0.665 4.785 4.120 -0.000 0.000 0.310 180 V C 1.123 177.233 176.094 0.027 0.000 1.061 180 V CA -0.278 62.055 62.300 0.055 0.000 0.913 180 V CB 1.115 32.960 31.823 0.037 0.000 1.005 180 V HN 0.290 nan 8.190 nan 0.000 0.428 181 T N 0.059 114.623 114.554 0.015 0.000 2.951 181 T HA 0.076 4.426 4.350 -0.000 0.000 0.268 181 T C 0.807 175.505 174.700 -0.004 0.000 1.073 181 T CA 0.988 63.091 62.100 0.004 0.000 1.134 181 T CB -0.331 68.539 68.868 0.003 0.000 0.884 181 T HN 1.371 nan 8.240 nan 0.000 0.479 182 S N 1.511 117.207 115.700 -0.007 0.000 2.542 182 S HA 0.666 5.136 4.470 -0.000 0.000 0.293 182 S C -3.187 171.399 174.600 -0.023 0.000 1.089 182 S CA -1.802 56.388 58.200 -0.017 0.000 0.961 182 S CB 1.957 65.145 63.200 -0.021 0.000 1.062 182 S HN 0.160 nan 8.310 nan 0.000 0.483 183 P HA 0.177 nan 4.420 nan 0.000 0.267 183 P C -0.882 176.385 177.300 -0.055 0.000 1.200 183 P CA -0.279 62.794 63.100 -0.046 0.000 0.772 183 P CB 0.389 32.053 31.700 -0.060 0.000 0.855 184 L N 2.506 123.692 121.223 -0.061 0.000 2.312 184 L HA 0.478 4.818 4.340 -0.000 0.000 0.281 184 L C 1.009 177.830 176.870 -0.082 0.000 1.070 184 L CA -0.247 54.554 54.840 -0.065 0.000 0.805 184 L CB 1.322 43.339 42.059 -0.071 0.000 1.174 184 L HN 0.492 nan 8.230 nan 0.000 0.434 185 T N -0.061 114.451 114.554 -0.070 0.000 2.916 185 T HA 0.724 5.074 4.350 -0.000 0.000 0.298 185 T C -0.761 173.915 174.700 -0.040 0.000 1.031 185 T CA -0.722 61.334 62.100 -0.074 0.000 0.993 185 T CB 1.919 70.738 68.868 -0.082 0.000 1.045 185 T HN 0.179 nan 8.240 nan 0.000 0.454 186 V N 2.877 122.771 119.914 -0.034 0.000 2.525 186 V HA 0.465 4.585 4.120 -0.000 0.000 0.299 186 V C -0.371 175.776 176.094 0.089 0.000 1.034 186 V CA -0.852 61.463 62.300 0.025 0.000 0.863 186 V CB 1.675 33.512 31.823 0.024 0.000 0.999 186 V HN 1.008 nan 8.190 nan 0.000 0.423 187 E N 4.008 124.288 120.200 0.132 0.000 2.214 187 E HA 0.331 4.681 4.350 -0.000 0.000 0.274 187 E C -1.151 175.637 176.600 0.313 0.000 0.977 187 E CA -0.630 55.899 56.400 0.214 0.000 0.827 187 E CB 2.447 32.221 29.700 0.124 0.000 1.130 187 E HN 0.731 nan 8.360 nan 0.000 0.394 188 W N 3.857 125.304 121.300 0.245 0.000 2.361 188 W HA 0.257 4.917 4.660 -0.000 0.000 0.314 188 W C -1.051 175.598 176.519 0.216 0.000 1.041 188 W CA -0.866 56.623 57.345 0.239 0.000 1.241 188 W CB 1.031 30.672 29.460 0.301 0.000 1.279 188 W HN 0.377 nan 8.180 nan 0.000 0.436 189 R N 4.693 124.885 120.500 -0.513 0.000 2.220 189 R HA 0.375 4.715 4.340 -0.000 0.000 0.340 189 R C 0.513 176.507 176.300 -0.510 0.000 1.076 189 R CA -0.108 55.773 56.100 -0.365 0.000 0.920 189 R CB 0.529 30.666 30.300 -0.271 0.000 1.062 189 R HN 0.500 nan 8.270 nan 0.000 0.469 190 A N 0.000 122.751 122.820 -0.115 0.000 2.254 190 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 190 A CA 0.000 52.093 52.037 0.093 0.000 0.836 190 A CB 0.000 19.223 19.000 0.372 0.000 0.831 190 A HN 0.000 nan 8.150 nan 0.000 0.486