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 1uu4_1_A DATA FIRST_RESID 2 DATA SEQUENCE IRSLcELYGY WSGNGYELLN NLWGKDTATS GWQcTYLDGT NNGGIQWSTA DATA SEQUENCE WEWQGAPDNV KSYPYVGKQI QRGRKISDIN SMRTSVSWTY DRTDIRANVA DATA SEQUENCE YDVFTARDPD HPNWGGDYEL MIWLARYGGI YPIGTFHSQV NLAGRTWDLW DATA SEQUENCE TGYNGNMRVY SFLPPSGDIR DFSCDIKDFF NYLERNHGYP AREQNLIVYQ DATA SEQUENCE VGTECFTGGP ARFTCRDFRA DLW 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.095 176.117 -0.036 0.000 1.063 2 I CA 0.000 61.272 61.300 -0.047 0.000 1.566 2 I CB 0.000 37.936 38.000 -0.106 0.000 1.214 3 R N 1.448 121.917 120.500 -0.051 0.000 2.673 3 R HA 0.659 5.000 4.340 0.002 0.000 0.281 3 R C -1.274 175.047 176.300 0.035 0.000 0.991 3 R CA -0.427 55.658 56.100 -0.026 0.000 0.896 3 R CB 2.341 32.575 30.300 -0.109 0.000 1.201 3 R HN -0.080 nan 8.270 nan 0.000 0.457 4 S N 3.056 118.786 115.700 0.050 0.000 2.530 4 S HA 0.476 4.947 4.470 0.002 0.000 0.322 4 S C 0.054 174.605 174.600 -0.083 0.000 1.085 4 S CA -0.671 57.523 58.200 -0.009 0.000 1.096 4 S CB 0.871 64.147 63.200 0.128 0.000 0.988 4 S HN 0.335 nan 8.310 nan 0.000 0.466 5 L N 2.979 124.091 121.223 -0.185 0.000 2.417 5 L HA 0.325 4.666 4.340 0.002 0.000 0.258 5 L C 0.045 176.854 176.870 -0.102 0.000 1.088 5 L CA -0.427 54.358 54.840 -0.092 0.000 0.975 5 L CB 0.002 42.016 42.059 -0.076 0.000 1.341 5 L HN 0.767 nan 8.230 nan 0.000 0.431 6 c N -0.876 117.715 118.600 -0.015 0.000 2.926 6 c HA 0.147 4.718 4.570 0.002 0.000 0.272 6 c C 1.278 175.542 174.090 0.291 0.000 1.249 6 c CA -0.435 55.955 56.329 0.102 0.000 1.691 6 c CB -0.431 42.153 42.510 0.124 0.000 1.983 6 c HN 0.578 nan 8.230 nan 0.000 0.615 7 E N 1.251 121.569 120.200 0.196 0.000 2.392 7 E HA 0.187 4.539 4.350 0.002 0.000 0.259 7 E C -0.300 176.441 176.600 0.235 0.000 1.108 7 E CA -0.343 56.206 56.400 0.248 0.000 0.916 7 E CB 0.589 30.386 29.700 0.163 0.000 0.989 7 E HN 0.187 nan 8.360 nan 0.000 0.432 8 L N 3.492 124.893 121.223 0.295 0.000 2.584 8 L HA -0.126 4.215 4.340 0.002 0.000 0.272 8 L C -0.418 176.476 176.870 0.040 0.000 1.195 8 L CA 0.482 55.349 54.840 0.046 0.000 0.920 8 L CB -0.819 41.304 42.059 0.108 0.000 1.173 8 L HN 0.469 nan 8.230 nan 0.000 0.489 9 Y N 1.602 121.948 120.300 0.077 0.000 4.177 9 Y HA -0.193 4.358 4.550 0.002 0.000 0.227 9 Y C 1.363 177.317 175.900 0.090 0.000 1.154 9 Y CA 0.723 58.865 58.100 0.069 0.000 1.887 9 Y CB -2.346 36.159 38.460 0.075 0.000 1.594 9 Y HN 0.797 nan 8.280 nan 0.000 0.668 10 G N -0.268 108.636 108.800 0.174 0.000 2.353 10 G HA2 0.228 4.190 3.960 0.002 0.000 0.239 10 G HA3 0.228 4.190 3.960 0.002 0.000 0.239 10 G C -0.902 174.114 174.900 0.193 0.000 1.295 10 G CA 0.193 45.389 45.100 0.160 0.000 0.884 10 G HN 0.407 nan 8.290 nan 0.000 0.537 11 Y N 1.789 122.130 120.300 0.069 0.000 2.492 11 Y HA 0.570 5.121 4.550 0.002 0.000 0.346 11 Y C -1.271 174.717 175.900 0.146 0.000 0.997 11 Y CA -1.744 56.396 58.100 0.067 0.000 1.025 11 Y CB 1.967 40.455 38.460 0.046 0.000 1.263 11 Y HN 0.707 nan 8.280 nan 0.000 0.454 12 W N 5.825 126.719 121.300 -0.676 0.000 2.936 12 W HA 0.728 5.389 4.660 0.002 0.000 0.338 12 W C -1.697 174.336 176.519 -0.811 0.000 1.121 12 W CA -0.605 56.419 57.345 -0.535 0.000 1.209 12 W CB 1.961 31.253 29.460 -0.279 0.000 1.420 12 W HN 0.709 nan 8.180 nan 0.000 0.516 13 S N 3.775 118.537 115.700 -1.563 0.000 2.564 13 S HA 0.974 5.445 4.470 0.002 0.000 0.274 13 S C -0.699 172.818 174.600 -1.804 0.000 1.124 13 S CA -0.326 56.942 58.200 -1.553 0.000 0.869 13 S CB 1.743 64.557 63.200 -0.643 0.000 1.105 13 S HN 1.530 nan 8.310 nan 0.000 0.472 14 G N 0.514 108.507 108.800 -1.345 0.000 2.404 14 G HA2 0.472 4.433 3.960 0.002 0.000 0.298 14 G HA3 0.472 4.433 3.960 0.002 0.000 0.298 14 G C -0.503 174.344 174.900 -0.089 0.000 1.577 14 G CA -0.406 44.354 45.100 -0.566 0.000 0.847 14 G HN 1.102 nan 8.290 nan 0.000 0.598 15 N N -0.851 117.879 118.700 0.051 0.000 2.708 15 N HA -0.244 4.497 4.740 0.002 0.000 0.251 15 N C 1.445 176.993 175.510 0.063 0.000 1.123 15 N CA 1.596 54.736 53.050 0.150 0.000 0.739 15 N CB -0.536 38.155 38.487 0.339 0.000 1.113 15 N HN 2.327 nan 8.380 nan 0.000 0.561 16 G N -1.878 106.887 108.800 -0.059 0.000 2.148 16 G HA2 -0.346 3.615 3.960 0.002 0.000 0.254 16 G HA3 -0.346 3.615 3.960 0.002 0.000 0.254 16 G C -0.227 174.509 174.900 -0.274 0.000 0.981 16 G CA 0.783 45.777 45.100 -0.177 0.000 0.670 16 G HN 0.501 nan 8.290 nan 0.000 0.528 17 Y N 0.354 120.647 120.300 -0.012 0.000 2.621 17 Y HA 0.669 5.220 4.550 0.002 0.000 0.334 17 Y C 0.481 176.322 175.900 -0.100 0.000 1.074 17 Y CA -0.571 57.557 58.100 0.047 0.000 1.149 17 Y CB 1.501 40.093 38.460 0.221 0.000 1.302 17 Y HN 0.420 nan 8.280 nan 0.000 0.501 18 E N 0.572 120.876 120.200 0.173 0.000 2.413 18 E HA 0.673 5.024 4.350 0.002 0.000 0.277 18 E C -2.303 174.298 176.600 0.001 0.000 0.958 18 E CA -1.142 55.227 56.400 -0.051 0.000 0.779 18 E CB 2.692 32.373 29.700 -0.031 0.000 1.278 18 E HN 0.424 nan 8.360 nan 0.000 0.456 19 L N 1.717 122.852 121.223 -0.147 0.000 2.436 19 L HA 0.602 4.943 4.340 0.002 0.000 0.268 19 L C -2.105 174.545 176.870 -0.367 0.000 0.974 19 L CA -0.743 53.907 54.840 -0.317 0.000 0.826 19 L CB 2.003 43.934 42.059 -0.213 0.000 1.291 19 L HN 0.696 nan 8.230 nan 0.000 0.406 20 L N 4.367 125.243 121.223 -0.578 0.000 2.438 20 L HA 0.480 4.822 4.340 0.002 0.000 0.270 20 L C -0.534 176.125 176.870 -0.352 0.000 0.972 20 L CA -0.156 54.454 54.840 -0.383 0.000 0.831 20 L CB 1.938 43.705 42.059 -0.487 0.000 1.273 20 L HN 0.715 nan 8.230 nan 0.000 0.405 21 N N 3.998 122.606 118.700 -0.153 0.000 2.819 21 N HA 0.025 4.766 4.740 0.002 0.000 0.284 21 N C -0.482 174.943 175.510 -0.142 0.000 1.196 21 N CA 0.040 52.998 53.050 -0.154 0.000 1.114 21 N CB 0.051 38.464 38.487 -0.124 0.000 1.437 21 N HN 0.692 nan 8.380 nan 0.000 0.518 22 N N 4.349 122.980 118.700 -0.115 0.000 3.188 22 N HA 0.053 4.794 4.740 0.002 0.000 0.279 22 N C -0.195 175.306 175.510 -0.016 0.000 1.213 22 N CA -0.405 52.695 53.050 0.084 0.000 1.138 22 N CB 0.273 38.880 38.487 0.201 0.000 1.417 22 N HN 0.487 nan 8.380 nan 0.000 0.526 23 L N 3.100 124.134 121.223 -0.314 0.000 2.727 23 L HA 0.156 4.497 4.340 0.002 0.000 0.237 23 L C 1.611 178.250 176.870 -0.384 0.000 1.370 23 L CA -0.675 53.906 54.840 -0.431 0.000 1.248 23 L CB -0.643 41.105 42.059 -0.519 0.000 1.556 23 L HN 0.599 nan 8.230 nan 0.000 0.420 24 W N 0.146 121.339 121.300 -0.179 0.000 2.465 24 W HA 0.047 4.709 4.660 0.002 0.000 0.268 24 W C 0.781 177.235 176.519 -0.110 0.000 1.242 24 W CA 0.651 57.987 57.345 -0.015 0.000 1.248 24 W CB -0.328 29.213 29.460 0.134 0.000 1.118 24 W HN 0.404 nan 8.180 nan 0.000 0.587 25 G N 1.517 109.857 108.800 -0.768 0.000 3.393 25 G HA2 -0.011 3.950 3.960 0.002 0.000 0.255 25 G HA3 -0.011 3.950 3.960 0.002 0.000 0.255 25 G C 1.316 175.838 174.900 -0.631 0.000 1.097 25 G CA 0.101 44.738 45.100 -0.772 0.000 0.780 25 G HN 0.241 nan 8.290 nan 0.000 0.540 26 K N 0.154 120.213 120.400 -0.568 0.000 2.283 26 K HA 0.003 4.324 4.320 0.002 0.000 0.202 26 K C 1.169 177.625 176.600 -0.240 0.000 1.048 26 K CA 1.290 57.232 56.287 -0.576 0.000 0.948 26 K CB 0.056 32.328 32.500 -0.381 0.000 0.742 26 K HN 0.047 nan 8.250 nan 0.000 0.458 27 D N 0.919 121.234 120.400 -0.142 0.000 2.348 27 D HA -0.090 4.552 4.640 0.002 0.000 0.216 27 D C 1.292 177.556 176.300 -0.061 0.000 0.970 27 D CA 1.666 55.640 54.000 -0.043 0.000 0.889 27 D CB 0.031 40.828 40.800 -0.005 0.000 0.912 27 D HN 0.626 nan 8.370 nan 0.000 0.524 28 T N -1.908 112.564 114.554 -0.138 0.000 3.088 28 T HA 0.262 4.613 4.350 0.002 0.000 0.259 28 T C 0.957 175.602 174.700 -0.092 0.000 1.122 28 T CA -0.085 61.947 62.100 -0.114 0.000 1.095 28 T CB 0.152 68.929 68.868 -0.152 0.000 0.930 28 T HN 0.036 nan 8.240 nan 0.000 0.508 29 A N 1.892 124.647 122.820 -0.108 0.000 2.388 29 A HA 0.516 4.837 4.320 0.002 0.000 0.257 29 A C 1.604 179.251 177.584 0.105 0.000 1.095 29 A CA 0.014 52.063 52.037 0.020 0.000 0.791 29 A CB 0.444 19.517 19.000 0.122 0.000 1.029 29 A HN 0.476 nan 8.150 nan 0.000 0.489 30 T N -1.275 113.356 114.554 0.128 0.000 3.067 30 T HA 0.292 4.643 4.350 0.002 0.000 0.257 30 T C 0.593 175.381 174.700 0.147 0.000 1.105 30 T CA 0.746 62.916 62.100 0.116 0.000 1.104 30 T CB -0.517 68.405 68.868 0.090 0.000 0.925 30 T HN 1.616 nan 8.240 nan 0.000 0.498 31 S N -1.174 114.654 115.700 0.213 0.000 2.567 31 S HA 0.703 5.174 4.470 0.002 0.000 0.270 31 S C -0.269 174.511 174.600 0.301 0.000 1.152 31 S CA -0.314 58.012 58.200 0.209 0.000 0.835 31 S CB 1.460 64.739 63.200 0.131 0.000 1.115 31 S HN 1.509 nan 8.310 nan 0.000 0.459 32 G N 0.293 109.210 108.800 0.194 0.000 2.371 32 G HA2 0.300 4.261 3.960 0.002 0.000 0.663 32 G HA3 0.300 4.261 3.960 0.002 0.000 0.663 32 G C -1.390 173.402 174.900 -0.181 0.000 1.311 32 G CA -0.316 44.758 45.100 -0.043 0.000 0.985 32 G HN 1.382 nan 8.290 nan 0.000 0.566 33 W N -0.390 120.349 121.300 -0.935 0.000 2.895 33 W HA 0.678 5.339 4.660 0.002 0.000 0.377 33 W C -1.564 174.510 176.519 -0.742 0.000 1.191 33 W CA -0.316 56.554 57.345 -0.791 0.000 1.179 33 W CB 1.706 31.003 29.460 -0.272 0.000 1.469 33 W HN 1.081 nan 8.180 nan 0.000 0.577 34 Q N 1.993 121.301 119.800 -0.820 0.000 2.386 34 Q HA 0.474 4.815 4.340 0.002 0.000 0.274 34 Q C -2.029 173.780 176.000 -0.319 0.000 1.011 34 Q CA -0.322 55.244 55.803 -0.396 0.000 0.867 34 Q CB 2.256 30.843 28.738 -0.252 0.000 1.409 34 Q HN 0.522 nan 8.270 nan 0.000 0.395 35 c N 1.831 120.378 118.600 -0.088 0.000 2.634 35 c HA 0.885 5.456 4.570 0.002 0.000 0.313 35 c C -0.760 173.176 174.090 -0.256 0.000 1.198 35 c CA 0.015 56.230 56.329 -0.189 0.000 1.605 35 c CB 1.809 44.182 42.510 -0.228 0.000 2.196 35 c HN 0.872 nan 8.230 nan 0.000 0.486 36 T N 3.986 118.328 114.554 -0.352 0.000 2.807 36 T HA 0.575 4.926 4.350 0.002 0.000 0.279 36 T C -1.604 172.882 174.700 -0.356 0.000 0.993 36 T CA 0.040 62.035 62.100 -0.175 0.000 0.970 36 T CB 0.751 69.575 68.868 -0.074 0.000 0.950 36 T HN 0.569 nan 8.240 nan 0.000 0.441 37 Y N 1.828 122.203 120.300 0.125 0.000 2.376 37 Y HA 0.557 5.109 4.550 0.002 0.000 0.340 37 Y C -0.221 175.704 175.900 0.042 0.000 0.965 37 Y CA -1.273 56.858 58.100 0.052 0.000 1.078 37 Y CB 1.331 39.812 38.460 0.035 0.000 1.193 37 Y HN 0.429 nan 8.280 nan 0.000 0.452 38 L N 4.135 125.379 121.223 0.036 0.000 2.283 38 L HA 0.341 4.682 4.340 0.002 0.000 0.287 38 L C 0.320 177.150 176.870 -0.068 0.000 1.073 38 L CA 0.421 55.183 54.840 -0.130 0.000 0.822 38 L CB 0.286 42.048 42.059 -0.494 0.000 1.186 38 L HN 0.659 nan 8.230 nan 0.000 0.436 39 D N 3.534 123.924 120.400 -0.018 0.000 2.301 39 D HA 0.271 4.912 4.640 0.002 0.000 0.206 39 D C 0.652 176.915 176.300 -0.062 0.000 0.979 39 D CA 1.001 54.983 54.000 -0.031 0.000 0.874 39 D CB 0.726 41.513 40.800 -0.022 0.000 0.968 39 D HN 0.643 nan 8.370 nan 0.000 0.510 40 G N -0.627 108.123 108.800 -0.083 0.000 2.489 40 G HA2 0.368 4.329 3.960 0.002 0.000 0.291 40 G HA3 0.368 4.329 3.960 0.002 0.000 0.291 40 G C -0.782 174.066 174.900 -0.086 0.000 1.487 40 G CA -0.391 44.664 45.100 -0.075 0.000 0.795 40 G HN -0.067 nan 8.290 nan 0.000 0.513 41 T N -0.962 113.566 114.554 -0.044 0.000 3.483 41 T HA 0.343 4.694 4.350 0.002 0.000 0.258 41 T C -0.244 174.480 174.700 0.040 0.000 1.013 41 T CA -0.752 61.351 62.100 0.006 0.000 1.078 41 T CB -0.252 68.661 68.868 0.076 0.000 1.111 41 T HN 0.317 nan 8.240 nan 0.000 0.538 42 N N 3.160 121.873 118.700 0.022 0.000 2.529 42 N HA 0.259 5.000 4.740 0.002 0.000 0.278 42 N C 0.233 175.768 175.510 0.041 0.000 1.146 42 N CA -0.099 52.969 53.050 0.030 0.000 0.980 42 N CB 0.377 38.874 38.487 0.016 0.000 1.124 42 N HN 0.386 nan 8.380 nan 0.000 0.458 43 N N 0.838 119.567 118.700 0.048 0.000 2.754 43 N HA -0.189 4.552 4.740 0.002 0.000 0.248 43 N C 0.721 176.272 175.510 0.069 0.000 1.093 43 N CA 1.059 54.139 53.050 0.051 0.000 0.699 43 N CB -1.397 37.113 38.487 0.038 0.000 1.016 43 N HN 0.964 nan 8.380 nan 0.000 0.552 44 G N -2.215 106.643 108.800 0.097 0.000 2.168 44 G HA2 -0.206 3.755 3.960 0.002 0.000 0.263 44 G HA3 -0.206 3.755 3.960 0.002 0.000 0.263 44 G C 0.473 175.476 174.900 0.172 0.000 0.977 44 G CA 1.022 46.210 45.100 0.147 0.000 0.659 44 G HN 0.991 nan 8.290 nan 0.000 0.533 45 G N -1.267 107.575 108.800 0.070 0.000 3.013 45 G HA2 0.741 4.702 3.960 0.002 0.000 0.278 45 G HA3 0.741 4.702 3.960 0.002 0.000 0.278 45 G C -0.856 173.969 174.900 -0.125 0.000 1.353 45 G CA -0.867 44.199 45.100 -0.055 0.000 1.043 45 G HN 0.438 nan 8.290 nan 0.000 0.523 46 I N 0.032 120.520 120.570 -0.137 0.000 2.545 46 I HA 0.385 4.556 4.170 0.002 0.000 0.292 46 I C -0.987 175.215 176.117 0.141 0.000 1.040 46 I CA -0.772 60.499 61.300 -0.047 0.000 1.068 46 I CB 1.733 39.660 38.000 -0.122 0.000 1.251 46 I HN 0.375 nan 8.210 nan 0.000 0.424 47 Q N 6.447 126.308 119.800 0.101 0.000 2.322 47 Q HA 0.626 4.967 4.340 0.002 0.000 0.265 47 Q C -0.996 175.112 176.000 0.180 0.000 0.985 47 Q CA -0.347 55.519 55.803 0.105 0.000 0.849 47 Q CB 2.528 31.274 28.738 0.013 0.000 1.274 47 Q HN 0.632 nan 8.270 nan 0.000 0.449 48 W N -0.259 120.994 121.300 -0.078 0.000 3.005 48 W HA 0.837 5.498 4.660 0.002 0.000 0.343 48 W C -1.531 174.970 176.519 -0.029 0.000 1.243 48 W CA -0.928 56.380 57.345 -0.062 0.000 1.186 48 W CB 0.656 30.071 29.460 -0.076 0.000 1.453 48 W HN 0.503 nan 8.180 nan 0.000 0.575 49 S N 0.436 116.223 115.700 0.145 0.000 2.607 49 S HA 0.683 5.154 4.470 0.002 0.000 0.273 49 S C -1.275 173.507 174.600 0.304 0.000 1.148 49 S CA -0.532 57.656 58.200 -0.021 0.000 0.833 49 S CB 2.334 65.528 63.200 -0.009 0.000 1.130 49 S HN 0.602 nan 8.310 nan 0.000 0.470 50 T N 0.486 115.197 114.554 0.262 0.000 2.993 50 T HA 0.720 5.071 4.350 0.002 0.000 0.312 50 T C -1.567 173.354 174.700 0.369 0.000 1.115 50 T CA -0.319 61.995 62.100 0.356 0.000 1.027 50 T CB 1.136 70.208 68.868 0.339 0.000 1.116 50 T HN 0.902 nan 8.240 nan 0.000 0.464 51 A N 4.925 127.966 122.820 0.368 0.000 2.350 51 A HA 0.952 5.273 4.320 0.002 0.000 0.324 51 A C -0.979 176.779 177.584 0.289 0.000 1.118 51 A CA -0.766 51.429 52.037 0.263 0.000 0.783 51 A CB 1.062 20.193 19.000 0.219 0.000 1.236 51 A HN 0.884 nan 8.150 nan 0.000 0.457 52 W N 1.126 122.418 121.300 -0.014 0.000 3.153 52 W HA 0.655 5.317 4.660 0.002 0.000 0.316 52 W C -1.503 174.891 176.519 -0.208 0.000 1.255 52 W CA -0.544 56.689 57.345 -0.188 0.000 1.192 52 W CB 0.584 29.953 29.460 -0.151 0.000 1.400 52 W HN 0.943 nan 8.180 nan 0.000 0.568 53 E N 0.780 120.889 120.200 -0.150 0.000 2.304 53 E HA 0.596 4.947 4.350 0.002 0.000 0.277 53 E C -2.216 174.282 176.600 -0.170 0.000 0.898 53 E CA -0.644 55.695 56.400 -0.102 0.000 0.764 53 E CB 2.172 31.800 29.700 -0.121 0.000 1.216 53 E HN 0.480 nan 8.360 nan 0.000 0.419 54 W N 1.410 122.928 121.300 0.363 0.000 3.022 54 W HA 0.373 5.034 4.660 0.002 0.000 0.335 54 W C -0.425 176.199 176.519 0.174 0.000 1.133 54 W CA -0.589 56.896 57.345 0.233 0.000 1.219 54 W CB 2.505 32.072 29.460 0.179 0.000 1.409 54 W HN 0.385 nan 8.180 nan 0.000 0.507 55 Q N 1.340 121.382 119.800 0.404 0.000 2.433 55 Q HA 0.733 5.074 4.340 0.002 0.000 0.279 55 Q C -0.125 175.991 176.000 0.194 0.000 1.105 55 Q CA -0.999 54.952 55.803 0.247 0.000 0.815 55 Q CB 2.569 31.412 28.738 0.175 0.000 1.403 55 Q HN 0.792 nan 8.270 nan 0.000 0.435 56 G N 0.263 109.143 108.800 0.135 0.000 2.675 56 G HA2 0.196 4.157 3.960 0.002 0.000 0.686 56 G HA3 0.196 4.157 3.960 0.002 0.000 0.686 56 G C -0.191 174.747 174.900 0.063 0.000 1.215 56 G CA -0.199 44.953 45.100 0.088 0.000 0.777 56 G HN 1.464 nan 8.290 nan 0.000 0.638 57 A N 1.199 124.047 122.820 0.048 0.000 2.251 57 A HA 0.033 4.354 4.320 0.002 0.000 0.283 57 A C -0.055 177.571 177.584 0.070 0.000 1.415 57 A CA 1.664 53.723 52.037 0.037 0.000 0.742 57 A CB -0.847 18.149 19.000 -0.006 0.000 1.151 57 A HN 1.524 nan 8.150 nan 0.000 0.354 58 P HA -0.067 nan 4.420 nan 0.000 0.225 58 P C 0.480 177.887 177.300 0.178 0.000 1.148 58 P CA 1.340 64.517 63.100 0.128 0.000 0.779 58 P CB 0.148 31.900 31.700 0.087 0.000 0.780 59 D N -0.765 119.738 120.400 0.173 0.000 2.349 59 D HA 0.052 4.693 4.640 0.002 0.000 0.214 59 D C 0.044 176.533 176.300 0.315 0.000 1.063 59 D CA 0.291 54.432 54.000 0.236 0.000 0.847 59 D CB -0.429 40.462 40.800 0.152 0.000 0.933 59 D HN 0.205 nan 8.370 nan 0.000 0.513 60 N N -0.181 118.629 118.700 0.183 0.000 2.425 60 N HA 0.210 4.951 4.740 0.002 0.000 0.268 60 N C -0.646 174.645 175.510 -0.364 0.000 0.991 60 N CA -0.395 52.627 53.050 -0.046 0.000 0.931 60 N CB 2.215 40.632 38.487 -0.117 0.000 1.130 60 N HN -0.265 nan 8.380 nan 0.000 0.493 61 V N 3.522 123.003 119.914 -0.722 0.000 2.599 61 V HA -0.031 4.090 4.120 0.002 0.000 0.300 61 V C 1.276 176.632 176.094 -1.229 0.000 1.034 61 V CA 0.330 61.882 62.300 -1.247 0.000 1.115 61 V CB 0.727 31.942 31.823 -1.013 0.000 0.934 61 V HN 0.675 nan 8.190 nan 0.000 0.485 62 K N 2.642 122.309 120.400 -1.222 0.000 2.242 62 K HA 0.152 4.473 4.320 0.002 0.000 0.200 62 K C 0.689 176.492 176.600 -1.328 0.000 1.050 62 K CA 0.768 56.230 56.287 -1.375 0.000 0.981 62 K CB 0.272 31.599 32.500 -1.955 0.000 0.795 62 K HN 0.844 nan 8.250 nan 0.000 0.477 63 S N -1.009 114.024 115.700 -1.111 0.000 2.565 63 S HA 0.444 4.915 4.470 0.002 0.000 0.269 63 S C -1.695 172.700 174.600 -0.342 0.000 1.153 63 S CA -0.915 56.862 58.200 -0.704 0.000 0.835 63 S CB 1.252 64.175 63.200 -0.461 0.000 1.122 63 S HN 0.144 nan 8.310 nan 0.000 0.462 64 Y N 1.427 121.650 120.300 -0.128 0.000 2.513 64 Y HA 0.497 5.049 4.550 0.002 0.000 0.341 64 Y C -3.218 172.733 175.900 0.085 0.000 1.075 64 Y CA -2.046 56.062 58.100 0.013 0.000 1.190 64 Y CB 1.109 39.704 38.460 0.225 0.000 1.111 64 Y HN 0.500 nan 8.280 nan 0.000 0.644 65 P HA 0.153 nan 4.420 nan 0.000 0.268 65 P C -1.421 175.597 177.300 -0.469 0.000 1.204 65 P CA 0.736 63.660 63.100 -0.294 0.000 0.768 65 P CB 0.250 31.890 31.700 -0.101 0.000 0.842 66 Y N 0.389 120.309 120.300 -0.634 0.000 2.597 66 Y HA 0.692 5.244 4.550 0.002 0.000 0.340 66 Y C -1.581 173.759 175.900 -0.933 0.000 1.097 66 Y CA -1.790 55.828 58.100 -0.804 0.000 1.037 66 Y CB 0.638 38.659 38.460 -0.731 0.000 1.305 66 Y HN 0.207 nan 8.280 nan 0.000 0.463 67 V N 2.066 121.537 119.914 -0.737 0.000 2.483 67 V HA 0.946 5.067 4.120 0.002 0.000 0.295 67 V C -0.117 175.877 176.094 -0.167 0.000 1.035 67 V CA 0.038 61.986 62.300 -0.588 0.000 0.896 67 V CB 1.024 32.314 31.823 -0.887 0.000 0.986 67 V HN 1.277 nan 8.190 nan 0.000 0.447 68 G N 4.374 113.248 108.800 0.123 0.000 2.524 68 G HA2 0.532 4.493 3.960 0.002 0.000 0.310 68 G HA3 0.532 4.493 3.960 0.002 0.000 0.310 68 G C -1.319 173.738 174.900 0.261 0.000 1.279 68 G CA -0.913 44.290 45.100 0.171 0.000 0.974 68 G HN 0.782 nan 8.290 nan 0.000 0.484 69 K N 1.394 121.874 120.400 0.133 0.000 2.276 69 K HA 0.255 4.576 4.320 0.002 0.000 0.285 69 K C 0.544 177.143 176.600 -0.002 0.000 1.062 69 K CA -0.176 56.082 56.287 -0.048 0.000 0.918 69 K CB 0.459 32.731 32.500 -0.379 0.000 1.055 69 K HN 0.512 nan 8.250 nan 0.000 0.477 70 Q N 3.440 123.221 119.800 -0.031 0.000 2.337 70 Q HA 0.260 4.601 4.340 0.002 0.000 0.270 70 Q C -0.128 175.886 176.000 0.023 0.000 1.002 70 Q CA -0.081 55.730 55.803 0.014 0.000 0.888 70 Q CB 0.442 29.172 28.738 -0.012 0.000 1.222 70 Q HN 0.652 nan 8.270 nan 0.000 0.400 71 I N -1.725 118.879 120.570 0.057 0.000 2.865 71 I HA 0.379 4.550 4.170 0.002 0.000 0.302 71 I C -0.872 175.270 176.117 0.041 0.000 1.140 71 I CA -1.139 60.200 61.300 0.064 0.000 1.021 71 I CB 2.013 40.080 38.000 0.111 0.000 1.233 71 I HN 0.443 nan 8.210 nan 0.000 0.427 72 Q N 3.241 123.060 119.800 0.032 0.000 2.261 72 Q HA 0.451 4.792 4.340 0.002 0.000 0.252 72 Q C -0.542 175.467 176.000 0.015 0.000 0.915 72 Q CA -0.572 55.242 55.803 0.019 0.000 0.915 72 Q CB 0.989 29.736 28.738 0.015 0.000 1.204 72 Q HN 0.635 nan 8.270 nan 0.000 0.421 73 R N 1.302 121.806 120.500 0.007 0.000 2.641 73 R HA 0.277 4.619 4.340 0.002 0.000 0.269 73 R C 0.618 176.916 176.300 -0.004 0.000 1.074 73 R CA 0.818 56.919 56.100 0.001 0.000 1.133 73 R CB 0.436 30.733 30.300 -0.005 0.000 1.029 73 R HN 1.033 nan 8.270 nan 0.000 0.488 74 G N 1.427 110.221 108.800 -0.009 0.000 2.141 74 G HA2 -0.278 3.684 3.960 0.002 0.000 0.231 74 G HA3 -0.278 3.684 3.960 0.002 0.000 0.231 74 G C -0.148 174.740 174.900 -0.020 0.000 0.984 74 G CA -0.358 44.733 45.100 -0.014 0.000 0.660 74 G HN 0.510 nan 8.290 nan 0.000 0.525 75 R N 0.843 121.329 120.500 -0.024 0.000 2.198 75 R HA 0.353 4.694 4.340 0.002 0.000 0.339 75 R C 0.173 176.436 176.300 -0.062 0.000 1.020 75 R CA -0.715 55.364 56.100 -0.035 0.000 0.864 75 R CB 0.836 31.118 30.300 -0.029 0.000 1.105 75 R HN -0.012 nan 8.270 nan 0.000 0.463 76 K N 3.090 123.450 120.400 -0.066 0.000 2.382 76 K HA 0.044 4.365 4.320 0.002 0.000 0.275 76 K C 1.516 178.037 176.600 -0.131 0.000 1.009 76 K CA -0.177 56.054 56.287 -0.093 0.000 0.970 76 K CB 0.767 33.219 32.500 -0.080 0.000 0.934 76 K HN 0.445 nan 8.250 nan 0.000 0.479 77 I N 1.662 122.119 120.570 -0.188 0.000 2.264 77 I HA -0.285 3.886 4.170 0.002 0.000 0.248 77 I C 2.158 178.158 176.117 -0.195 0.000 1.111 77 I CA 1.560 62.686 61.300 -0.290 0.000 1.382 77 I CB -1.329 36.404 38.000 -0.445 0.000 1.060 77 I HN 0.582 nan 8.210 nan 0.000 0.418 78 S N 0.066 115.687 115.700 -0.131 0.000 2.442 78 S HA -0.152 4.319 4.470 0.002 0.000 0.236 78 S C 1.295 175.856 174.600 -0.065 0.000 1.007 78 S CA 1.108 59.259 58.200 -0.083 0.000 0.965 78 S CB -0.299 62.858 63.200 -0.071 0.000 0.773 78 S HN 0.376 nan 8.310 nan 0.000 0.504 79 D N 0.836 121.195 120.400 -0.069 0.000 2.340 79 D HA 0.353 4.994 4.640 0.002 0.000 0.217 79 D C -0.145 176.132 176.300 -0.038 0.000 1.081 79 D CA 0.035 54.010 54.000 -0.042 0.000 0.842 79 D CB 0.122 40.901 40.800 -0.035 0.000 0.934 79 D HN 0.466 nan 8.370 nan 0.000 0.511 80 I N 1.416 121.942 120.570 -0.074 0.000 2.312 80 I HA 0.095 4.266 4.170 0.002 0.000 0.290 80 I C 1.555 177.626 176.117 -0.077 0.000 1.008 80 I CA -0.349 60.902 61.300 -0.082 0.000 1.226 80 I CB 1.505 39.418 38.000 -0.145 0.000 1.371 80 I HN -0.170 nan 8.210 nan 0.000 0.468 81 N N 3.585 122.263 118.700 -0.037 0.000 2.250 81 N HA -0.072 4.669 4.740 0.002 0.000 0.181 81 N C 0.317 175.758 175.510 -0.116 0.000 1.017 81 N CA 0.754 53.796 53.050 -0.013 0.000 0.866 81 N CB 0.521 39.086 38.487 0.131 0.000 0.985 81 N HN 0.570 nan 8.380 nan 0.000 0.429 82 S N -0.508 114.999 115.700 -0.323 0.000 2.533 82 S HA 0.516 4.987 4.470 0.002 0.000 0.271 82 S C -1.349 172.897 174.600 -0.590 0.000 1.143 82 S CA -0.634 57.262 58.200 -0.506 0.000 0.891 82 S CB 1.210 63.925 63.200 -0.808 0.000 1.105 82 S HN 0.154 nan 8.310 nan 0.000 0.468 83 M N 4.149 123.501 119.600 -0.414 0.000 2.126 83 M HA 0.365 4.846 4.480 0.002 0.000 0.217 83 M C -0.512 175.672 176.300 -0.194 0.000 0.873 83 M CA -0.238 54.870 55.300 -0.319 0.000 0.707 83 M CB 1.204 33.562 32.600 -0.404 0.000 1.515 83 M HN 0.398 nan 8.290 nan 0.000 0.369 84 R N 0.793 121.139 120.500 -0.257 0.000 2.308 84 R HA 0.597 4.938 4.340 0.002 0.000 0.305 84 R C -0.011 176.284 176.300 -0.009 0.000 1.053 84 R CA 0.051 56.067 56.100 -0.140 0.000 0.957 84 R CB 1.515 31.725 30.300 -0.150 0.000 1.022 84 R HN 0.320 nan 8.270 nan 0.000 0.461 85 T N 0.679 115.231 114.554 -0.003 0.000 2.889 85 T HA 0.453 4.804 4.350 0.002 0.000 0.315 85 T C -1.411 173.322 174.700 0.055 0.000 1.291 85 T CA -0.641 61.489 62.100 0.049 0.000 1.028 85 T CB 1.341 70.351 68.868 0.236 0.000 1.235 85 T HN 0.627 nan 8.240 nan 0.000 0.491 86 S N 1.702 117.459 115.700 0.094 0.000 2.569 86 S HA 0.883 5.354 4.470 0.002 0.000 0.280 86 S C -1.305 173.498 174.600 0.339 0.000 1.111 86 S CA -0.789 57.519 58.200 0.180 0.000 0.887 86 S CB 1.724 64.978 63.200 0.089 0.000 1.095 86 S HN 1.005 nan 8.310 nan 0.000 0.476 87 V N 0.842 121.033 119.914 0.462 0.000 2.932 87 V HA 0.845 4.966 4.120 0.002 0.000 0.307 87 V C -1.186 175.167 176.094 0.431 0.000 1.147 87 V CA -0.166 62.452 62.300 0.531 0.000 0.951 87 V CB 2.243 34.480 31.823 0.691 0.000 1.031 87 V HN 1.206 nan 8.190 nan 0.000 0.426 88 S N 7.426 123.316 115.700 0.317 0.000 2.605 88 S HA 0.857 5.328 4.470 0.002 0.000 0.308 88 S C -1.324 173.351 174.600 0.124 0.000 1.113 88 S CA -0.517 57.774 58.200 0.151 0.000 1.049 88 S CB 0.929 64.167 63.200 0.064 0.000 1.001 88 S HN 1.033 nan 8.310 nan 0.000 0.480 89 W N 2.373 123.641 121.300 -0.053 0.000 3.075 89 W HA 0.696 5.357 4.660 0.002 0.000 0.334 89 W C -1.529 174.884 176.519 -0.177 0.000 1.243 89 W CA -0.855 56.336 57.345 -0.256 0.000 1.170 89 W CB 0.543 29.837 29.460 -0.278 0.000 1.452 89 W HN 0.701 nan 8.180 nan 0.000 0.572 90 T N -1.014 113.518 114.554 -0.037 0.000 2.900 90 T HA 0.598 4.949 4.350 0.002 0.000 0.303 90 T C -2.051 172.798 174.700 0.249 0.000 1.142 90 T CA -0.449 61.668 62.100 0.029 0.000 1.007 90 T CB 2.750 71.561 68.868 -0.096 0.000 1.156 90 T HN 0.404 nan 8.240 nan 0.000 0.490 91 Y N 1.437 121.985 120.300 0.413 0.000 2.429 91 Y HA 0.372 4.923 4.550 0.002 0.000 0.342 91 Y C 1.091 177.070 175.900 0.132 0.000 1.004 91 Y CA -0.846 57.466 58.100 0.353 0.000 1.075 91 Y CB 1.930 40.721 38.460 0.551 0.000 1.214 91 Y HN 0.897 nan 8.280 nan 0.000 0.455 92 D N 1.502 122.063 120.400 0.269 0.000 2.347 92 D HA -0.022 4.620 4.640 0.002 0.000 0.215 92 D C -0.038 176.297 176.300 0.057 0.000 0.976 92 D CA 0.533 54.593 54.000 0.100 0.000 0.884 92 D CB 0.315 41.132 40.800 0.029 0.000 0.915 92 D HN 0.608 nan 8.370 nan 0.000 0.526 93 R N -1.931 118.614 120.500 0.075 0.000 2.692 93 R HA 0.460 4.801 4.340 0.002 0.000 0.269 93 R C -0.403 175.769 176.300 -0.214 0.000 1.030 93 R CA -0.525 55.533 56.100 -0.069 0.000 0.882 93 R CB 0.319 30.562 30.300 -0.095 0.000 1.250 93 R HN -0.094 nan 8.270 nan 0.000 0.465 94 T N -3.707 110.639 114.554 -0.347 0.000 3.043 94 T HA 0.046 4.397 4.350 0.002 0.000 0.272 94 T C 0.103 174.554 174.700 -0.415 0.000 0.990 94 T CA -0.074 61.601 62.100 -0.709 0.000 0.897 94 T CB -0.141 68.192 68.868 -0.891 0.000 1.111 94 T HN 0.669 nan 8.240 nan 0.000 0.529 95 D N 3.061 123.324 120.400 -0.228 0.000 2.845 95 D HA 0.255 4.897 4.640 0.002 0.000 0.235 95 D C 0.481 176.732 176.300 -0.082 0.000 1.158 95 D CA -0.536 53.390 54.000 -0.124 0.000 0.990 95 D CB -0.588 40.158 40.800 -0.091 0.000 1.094 95 D HN 0.798 nan 8.370 nan 0.000 0.486 96 I N -4.266 116.271 120.570 -0.055 0.000 2.994 96 I HA 0.524 4.696 4.170 0.002 0.000 0.306 96 I C -0.874 175.322 176.117 0.132 0.000 1.195 96 I CA -1.508 59.827 61.300 0.057 0.000 1.001 96 I CB 2.183 40.207 38.000 0.041 0.000 1.244 96 I HN -0.320 nan 8.210 nan 0.000 0.437 97 R N 2.855 123.475 120.500 0.199 0.000 2.230 97 R HA 0.816 5.157 4.340 0.002 0.000 0.337 97 R C -0.721 175.716 176.300 0.228 0.000 1.063 97 R CA -0.327 55.830 56.100 0.095 0.000 0.935 97 R CB 1.328 31.627 30.300 -0.003 0.000 1.121 97 R HN 0.864 nan 8.270 nan 0.000 0.486 98 A N 2.829 125.738 122.820 0.147 0.000 2.597 98 A HA 0.419 4.740 4.320 0.002 0.000 0.292 98 A C -1.585 175.948 177.584 -0.085 0.000 1.057 98 A CA -1.095 51.039 52.037 0.161 0.000 0.674 98 A CB 1.426 20.566 19.000 0.234 0.000 1.278 98 A HN 0.722 nan 8.150 nan 0.000 0.416 99 N N -0.854 117.715 118.700 -0.218 0.000 2.701 99 N HA 0.742 5.483 4.740 0.002 0.000 0.290 99 N C -1.389 173.848 175.510 -0.454 0.000 1.338 99 N CA -0.734 52.026 53.050 -0.483 0.000 0.799 99 N CB 1.504 39.419 38.487 -0.953 0.000 1.491 99 N HN 0.575 nan 8.380 nan 0.000 0.540 100 V N -1.008 118.578 119.914 -0.546 0.000 2.540 100 V HA 0.930 5.051 4.120 0.002 0.000 0.302 100 V C -0.608 175.213 176.094 -0.454 0.000 1.035 100 V CA -0.545 61.389 62.300 -0.611 0.000 0.873 100 V CB 0.629 31.837 31.823 -1.025 0.000 0.992 100 V HN 1.139 nan 8.190 nan 0.000 0.428 101 A N 3.536 126.143 122.820 -0.354 0.000 2.566 101 A HA 0.768 5.089 4.320 0.002 0.000 0.297 101 A C -1.637 175.897 177.584 -0.084 0.000 1.059 101 A CA -0.563 51.345 52.037 -0.215 0.000 0.691 101 A CB 0.971 19.685 19.000 -0.477 0.000 1.282 101 A HN 0.622 nan 8.150 nan 0.000 0.401 102 Y N 0.848 121.150 120.300 0.002 0.000 2.397 102 Y HA 0.428 4.979 4.550 0.002 0.000 0.335 102 Y C 0.391 176.260 175.900 -0.051 0.000 1.213 102 Y CA 1.072 59.194 58.100 0.037 0.000 1.391 102 Y CB 0.960 39.436 38.460 0.027 0.000 1.293 102 Y HN 0.698 nan 8.280 nan 0.000 0.557 103 D N 1.423 121.874 120.400 0.085 0.000 2.863 103 D HA 0.545 5.186 4.640 0.002 0.000 0.245 103 D C -1.722 174.463 176.300 -0.191 0.000 1.211 103 D CA -0.272 53.621 54.000 -0.178 0.000 0.888 103 D CB 1.594 42.163 40.800 -0.385 0.000 1.483 103 D HN 0.206 nan 8.370 nan 0.000 0.533 104 V N 3.930 123.690 119.914 -0.257 0.000 2.577 104 V HA 0.535 4.656 4.120 0.002 0.000 0.303 104 V C -0.809 175.190 176.094 -0.159 0.000 1.042 104 V CA -0.752 61.468 62.300 -0.134 0.000 0.872 104 V CB 1.406 33.241 31.823 0.020 0.000 0.998 104 V HN 0.392 nan 8.190 nan 0.000 0.423 105 F N 2.353 122.357 119.950 0.090 0.000 2.480 105 F HA 0.797 5.325 4.527 0.002 0.000 0.329 105 F C 0.611 176.466 175.800 0.091 0.000 1.091 105 F CA -0.650 57.393 58.000 0.071 0.000 0.972 105 F CB 2.274 41.268 39.000 -0.010 0.000 1.150 105 F HN 0.573 nan 8.300 nan 0.000 0.467 106 T N -0.171 114.588 114.554 0.341 0.000 2.906 106 T HA 0.958 5.309 4.350 0.002 0.000 0.295 106 T C -1.066 173.706 174.700 0.121 0.000 1.075 106 T CA -0.822 61.406 62.100 0.214 0.000 1.005 106 T CB 2.002 71.029 68.868 0.265 0.000 1.136 106 T HN 1.006 nan 8.240 nan 0.000 0.498 107 A N 1.222 124.060 122.820 0.030 0.000 2.574 107 A HA 0.719 5.040 4.320 0.002 0.000 0.297 107 A C 0.705 178.284 177.584 -0.009 0.000 1.062 107 A CA -0.837 51.170 52.037 -0.051 0.000 0.686 107 A CB 1.651 20.498 19.000 -0.255 0.000 1.285 107 A HN 0.976 nan 8.150 nan 0.000 0.403 108 R N 0.332 120.833 120.500 0.002 0.000 2.115 108 R HA -0.087 4.254 4.340 0.002 0.000 0.230 108 R C -0.046 176.253 176.300 -0.001 0.000 1.111 108 R CA 1.458 57.558 56.100 0.001 0.000 0.976 108 R CB 0.126 30.433 30.300 0.011 0.000 0.870 108 R HN 0.734 nan 8.270 nan 0.000 0.445 109 D N 0.721 121.127 120.400 0.010 0.000 2.336 109 D HA 0.039 4.680 4.640 0.002 0.000 0.249 109 D C -1.654 174.657 176.300 0.019 0.000 1.213 109 D CA -2.432 51.581 54.000 0.022 0.000 0.870 109 D CB 1.632 42.464 40.800 0.053 0.000 1.076 109 D HN 0.079 nan 8.370 nan 0.000 0.483 110 P HA -0.051 nan 4.420 nan 0.000 0.226 110 P C 0.054 177.352 177.300 -0.004 0.000 1.153 110 P CA 0.615 63.714 63.100 -0.002 0.000 0.777 110 P CB 0.511 32.205 31.700 -0.010 0.000 0.794 111 D N -1.536 118.858 120.400 -0.009 0.000 2.358 111 D HA -0.006 4.636 4.640 0.002 0.000 0.224 111 D C 0.655 176.914 176.300 -0.068 0.000 1.123 111 D CA -0.042 53.937 54.000 -0.035 0.000 0.833 111 D CB -0.609 40.167 40.800 -0.040 0.000 0.946 111 D HN 0.306 nan 8.370 nan 0.000 0.505 112 H N 2.097 121.073 119.070 -0.156 0.000 2.928 112 H HA 0.065 4.623 4.556 0.002 0.000 0.338 112 H C -2.156 172.943 175.328 -0.383 0.000 1.047 112 H CA -0.917 54.970 56.048 -0.268 0.000 1.435 112 H CB 0.800 30.396 29.762 -0.275 0.000 1.428 112 H HN -0.133 nan 8.280 nan 0.000 0.590 113 P HA -0.038 nan 4.420 nan 0.000 0.269 113 P C 0.445 177.307 177.300 -0.729 0.000 1.217 113 P CA -0.121 62.510 63.100 -0.782 0.000 0.783 113 P CB 0.655 31.698 31.700 -1.096 0.000 0.898 114 N N 0.530 118.985 118.700 -0.409 0.000 2.550 114 N HA -0.062 4.679 4.740 0.002 0.000 0.186 114 N C 1.165 176.629 175.510 -0.076 0.000 1.110 114 N CA 0.438 53.404 53.050 -0.140 0.000 0.912 114 N CB -0.349 38.146 38.487 0.014 0.000 0.968 114 N HN 0.651 nan 8.380 nan 0.000 0.448 115 W N -0.271 120.984 121.300 -0.074 0.000 2.937 115 W HA 0.359 5.020 4.660 0.002 0.000 0.245 115 W C 0.274 176.477 176.519 -0.526 0.000 1.306 115 W CA 0.033 57.278 57.345 -0.168 0.000 1.470 115 W CB -0.221 29.126 29.460 -0.188 0.000 1.132 115 W HN -0.116 nan 8.180 nan 0.000 0.675 116 G N 0.021 108.333 108.800 -0.814 0.000 2.428 116 G HA2 0.472 4.433 3.960 0.002 0.000 0.305 116 G HA3 0.472 4.433 3.960 0.002 0.000 0.305 116 G C -1.100 173.142 174.900 -1.096 0.000 1.260 116 G CA -0.113 44.168 45.100 -1.364 0.000 0.853 116 G HN 0.373 nan 8.290 nan 0.000 0.480 117 G N -1.692 106.617 108.800 -0.819 0.000 2.427 117 G HA2 0.457 4.418 3.960 0.002 0.000 0.306 117 G HA3 0.457 4.418 3.960 0.002 0.000 0.306 117 G C -0.523 174.106 174.900 -0.451 0.000 1.280 117 G CA 0.586 45.170 45.100 -0.861 0.000 0.837 117 G HN 0.368 nan 8.290 nan 0.000 0.482 118 D N -0.926 119.309 120.400 -0.275 0.000 2.149 118 D HA 0.134 4.775 4.640 0.002 0.000 0.201 118 D C -0.097 176.044 176.300 -0.265 0.000 0.972 118 D CA 1.583 55.474 54.000 -0.181 0.000 0.835 118 D CB 0.048 40.832 40.800 -0.026 0.000 0.966 118 D HN 0.258 nan 8.370 nan 0.000 0.476 119 Y N -0.559 119.816 120.300 0.124 0.000 2.545 119 Y HA 0.391 4.942 4.550 0.002 0.000 0.348 119 Y C -0.180 175.893 175.900 0.289 0.000 1.002 119 Y CA -1.083 57.159 58.100 0.236 0.000 1.039 119 Y CB 2.090 40.812 38.460 0.438 0.000 1.271 119 Y HN -0.354 nan 8.280 nan 0.000 0.467 120 E N 2.699 123.143 120.200 0.407 0.000 2.234 120 E HA 0.545 4.896 4.350 0.002 0.000 0.266 120 E C -2.033 174.682 176.600 0.192 0.000 0.877 120 E CA -0.780 55.810 56.400 0.316 0.000 0.758 120 E CB 1.793 31.675 29.700 0.304 0.000 1.170 120 E HN 0.700 nan 8.360 nan 0.000 0.415 121 L N 5.910 127.167 121.223 0.056 0.000 2.319 121 L HA 0.527 4.868 4.340 0.002 0.000 0.281 121 L C -1.082 175.752 176.870 -0.060 0.000 1.005 121 L CA -0.459 54.357 54.840 -0.040 0.000 0.828 121 L CB 0.903 42.731 42.059 -0.386 0.000 1.227 121 L HN 0.653 nan 8.230 nan 0.000 0.415 122 M N 6.114 125.751 119.600 0.061 0.000 2.456 122 M HA 0.501 4.982 4.480 0.002 0.000 0.324 122 M C -1.003 175.400 176.300 0.172 0.000 1.124 122 M CA -0.509 54.866 55.300 0.125 0.000 0.959 122 M CB 2.416 35.201 32.600 0.308 0.000 1.692 122 M HN 0.433 nan 8.290 nan 0.000 0.444 123 I N 1.999 122.633 120.570 0.107 0.000 2.420 123 I HA 0.289 4.460 4.170 0.002 0.000 0.282 123 I C -1.370 174.910 176.117 0.271 0.000 1.019 123 I CA -0.487 60.804 61.300 -0.015 0.000 1.130 123 I CB 0.953 38.651 38.000 -0.504 0.000 1.262 123 I HN 0.587 nan 8.210 nan 0.000 0.454 124 W N 6.609 127.935 121.300 0.043 0.000 2.316 124 W HA 0.370 5.032 4.660 0.002 0.000 0.311 124 W C 0.700 177.302 176.519 0.139 0.000 1.217 124 W CA -0.563 56.817 57.345 0.060 0.000 1.199 124 W CB 0.549 30.029 29.460 0.033 0.000 1.202 124 W HN 0.424 nan 8.180 nan 0.000 0.528 125 L N 2.727 124.094 121.223 0.241 0.000 2.664 125 L HA 0.498 4.839 4.340 0.002 0.000 0.233 125 L C 0.736 177.783 176.870 0.295 0.000 1.113 125 L CA 0.047 55.051 54.840 0.274 0.000 0.896 125 L CB -0.311 41.959 42.059 0.351 0.000 1.163 125 L HN 0.418 nan 8.230 nan 0.000 0.497 126 A N 0.665 123.537 122.820 0.087 0.000 2.604 126 A HA 0.723 5.044 4.320 0.002 0.000 0.295 126 A C -1.013 176.454 177.584 -0.194 0.000 1.067 126 A CA -0.541 51.423 52.037 -0.121 0.000 0.683 126 A CB 1.717 20.468 19.000 -0.416 0.000 1.281 126 A HN 0.105 nan 8.150 nan 0.000 0.407 127 R N 1.812 122.175 120.500 -0.227 0.000 2.797 127 R HA 0.478 4.819 4.340 0.002 0.000 0.274 127 R C -2.061 174.239 176.300 -0.000 0.000 1.652 127 R CA -0.261 55.821 56.100 -0.031 0.000 1.175 127 R CB 0.539 30.925 30.300 0.144 0.000 1.283 127 R HN 0.669 nan 8.270 nan 0.000 0.513 128 Y N 0.783 121.077 120.300 -0.009 0.000 2.420 128 Y HA 0.481 5.032 4.550 0.002 0.000 0.334 128 Y C 1.315 177.163 175.900 -0.087 0.000 1.094 128 Y CA -0.524 57.551 58.100 -0.041 0.000 1.126 128 Y CB 2.174 40.598 38.460 -0.060 0.000 1.217 128 Y HN 0.764 nan 8.280 nan 0.000 0.462 129 G N 0.596 109.452 108.800 0.094 0.000 2.148 129 G HA2 -0.004 3.957 3.960 0.002 0.000 0.254 129 G HA3 -0.004 3.957 3.960 0.002 0.000 0.254 129 G C 0.932 175.792 174.900 -0.067 0.000 0.981 129 G CA 0.522 45.625 45.100 0.004 0.000 0.670 129 G HN 1.877 nan 8.290 nan 0.000 0.528 130 G N -0.773 107.963 108.800 -0.107 0.000 2.136 130 G HA2 -0.117 3.844 3.960 0.002 0.000 0.242 130 G HA3 -0.117 3.844 3.960 0.002 0.000 0.242 130 G C 0.649 175.317 174.900 -0.386 0.000 0.989 130 G CA 0.654 45.630 45.100 -0.207 0.000 0.682 130 G HN 2.209 nan 8.290 nan 0.000 0.522 131 I N -2.395 117.956 120.570 -0.366 0.000 3.004 131 I HA 0.684 4.855 4.170 0.002 0.000 0.287 131 I C 0.376 176.175 176.117 -0.530 0.000 1.144 131 I CA -0.877 60.170 61.300 -0.421 0.000 1.353 131 I CB 0.427 38.084 38.000 -0.571 0.000 1.417 131 I HN -0.019 nan 8.210 nan 0.000 0.602 132 Y N 2.128 122.337 120.300 -0.153 0.000 2.524 132 Y HA 0.592 5.143 4.550 0.002 0.000 0.344 132 Y C -2.083 173.689 175.900 -0.214 0.000 1.012 132 Y CA -2.050 55.875 58.100 -0.293 0.000 1.068 132 Y CB 1.228 39.574 38.460 -0.190 0.000 1.249 132 Y HN 0.513 nan 8.280 nan 0.000 0.468 133 P HA 0.179 nan 4.420 nan 0.000 0.279 133 P C -0.394 176.900 177.300 -0.010 0.000 1.282 133 P CA -0.345 62.580 63.100 -0.291 0.000 0.788 133 P CB 1.028 32.170 31.700 -0.930 0.000 1.139 134 I N -0.064 120.560 120.570 0.091 0.000 2.775 134 I HA 0.142 4.313 4.170 0.002 0.000 0.290 134 I C 1.618 177.829 176.117 0.157 0.000 1.203 134 I CA 1.746 63.118 61.300 0.119 0.000 1.433 134 I CB -0.973 37.081 38.000 0.090 0.000 1.354 134 I HN 0.871 nan 8.210 nan 0.000 0.579 135 G N 5.745 114.656 108.800 0.185 0.000 2.481 135 G HA2 -0.153 3.809 3.960 0.002 0.000 0.230 135 G HA3 -0.153 3.809 3.960 0.002 0.000 0.230 135 G C -0.183 174.913 174.900 0.327 0.000 1.210 135 G CA -0.046 45.171 45.100 0.194 0.000 0.936 135 G HN 0.981 nan 8.290 nan 0.000 0.583 136 T N -2.609 112.062 114.554 0.195 0.000 2.896 136 T HA 0.620 4.971 4.350 0.002 0.000 0.297 136 T C -0.291 174.124 174.700 -0.475 0.000 1.108 136 T CA 0.140 62.189 62.100 -0.086 0.000 1.004 136 T CB 2.115 70.925 68.868 -0.098 0.000 1.159 136 T HN 1.790 nan 8.240 nan 0.000 0.499 137 F N 2.671 121.867 119.950 -1.256 0.000 2.578 137 F HA 0.230 4.758 4.527 0.002 0.000 0.376 137 F C 1.405 176.924 175.800 -0.470 0.000 1.085 137 F CA 0.111 57.389 58.000 -1.203 0.000 1.260 137 F CB 0.555 38.927 39.000 -1.046 0.000 1.095 137 F HN 0.871 nan 8.300 nan 0.000 0.573 138 H N 3.145 121.446 119.070 -1.281 0.000 2.367 138 H HA 0.265 4.822 4.556 0.002 0.000 0.304 138 H C -0.113 174.601 175.328 -1.024 0.000 1.023 138 H CA 1.245 56.805 56.048 -0.813 0.000 1.342 138 H CB 0.466 29.997 29.762 -0.385 0.000 1.486 138 H HN 0.626 nan 8.280 nan 0.000 0.596 139 S N -0.279 114.835 115.700 -0.977 0.000 2.627 139 S HA 0.285 4.756 4.470 0.002 0.000 0.268 139 S C -1.332 173.223 174.600 -0.076 0.000 1.130 139 S CA -1.085 56.905 58.200 -0.351 0.000 0.819 139 S CB 2.427 65.723 63.200 0.160 0.000 1.100 139 S HN 0.306 nan 8.310 nan 0.000 0.465 140 Q N -0.033 119.895 119.800 0.213 0.000 2.227 140 Q HA 0.763 5.104 4.340 0.002 0.000 0.245 140 Q C -1.095 175.004 176.000 0.165 0.000 0.926 140 Q CA -0.847 55.105 55.803 0.249 0.000 0.895 140 Q CB 1.980 30.870 28.738 0.254 0.000 1.230 140 Q HN 0.675 nan 8.270 nan 0.000 0.450 141 V N 1.993 122.004 119.914 0.162 0.000 2.932 141 V HA 0.343 4.464 4.120 0.002 0.000 0.307 141 V C -1.808 174.359 176.094 0.122 0.000 1.147 141 V CA -0.803 61.520 62.300 0.038 0.000 0.951 141 V CB 2.435 34.083 31.823 -0.291 0.000 1.031 141 V HN 0.746 nan 8.190 nan 0.000 0.426 142 N N 6.155 124.878 118.700 0.038 0.000 2.462 142 N HA 0.728 5.470 4.740 0.002 0.000 0.242 142 N C -1.098 174.410 175.510 -0.004 0.000 1.010 142 N CA 0.016 53.105 53.050 0.064 0.000 0.939 142 N CB 1.070 39.580 38.487 0.039 0.000 1.127 142 N HN 0.643 nan 8.380 nan 0.000 0.509 143 L N 0.141 121.418 121.223 0.090 0.000 2.466 143 L HA 0.596 4.937 4.340 0.002 0.000 0.258 143 L C 0.361 177.350 176.870 0.200 0.000 0.973 143 L CA -1.089 53.676 54.840 -0.126 0.000 0.826 143 L CB 1.936 43.475 42.059 -0.867 0.000 1.372 143 L HN 0.497 nan 8.230 nan 0.000 0.409 144 A N 1.608 124.487 122.820 0.099 0.000 2.832 144 A HA 0.004 4.325 4.320 0.002 0.000 0.280 144 A C 1.272 179.015 177.584 0.265 0.000 1.464 144 A CA 1.423 53.609 52.037 0.248 0.000 0.804 144 A CB -2.077 17.251 19.000 0.547 0.000 1.020 144 A HN 2.112 nan 8.150 nan 0.000 0.563 145 G N -2.630 106.267 108.800 0.161 0.000 2.162 145 G HA2 -0.253 3.708 3.960 0.002 0.000 0.260 145 G HA3 -0.253 3.708 3.960 0.002 0.000 0.260 145 G C 0.127 175.082 174.900 0.092 0.000 0.976 145 G CA 1.204 46.372 45.100 0.114 0.000 0.655 145 G HN 1.337 nan 8.290 nan 0.000 0.533 146 R N -0.980 119.581 120.500 0.102 0.000 2.888 146 R HA 0.655 4.997 4.340 0.002 0.000 0.264 146 R C -0.786 175.397 176.300 -0.195 0.000 1.045 146 R CA -0.598 55.431 56.100 -0.119 0.000 0.962 146 R CB 1.286 31.372 30.300 -0.357 0.000 1.210 146 R HN 0.107 nan 8.270 nan 0.000 0.479 147 T N 0.905 115.279 114.554 -0.300 0.000 2.829 147 T HA 0.409 4.760 4.350 0.002 0.000 0.282 147 T C -1.107 173.378 174.700 -0.359 0.000 0.990 147 T CA -0.370 61.624 62.100 -0.176 0.000 1.028 147 T CB 0.492 69.326 68.868 -0.057 0.000 0.951 147 T HN 0.278 nan 8.240 nan 0.000 0.460 148 W N 1.059 122.448 121.300 0.148 0.000 2.736 148 W HA 0.429 5.090 4.660 0.001 0.000 0.335 148 W C -0.470 176.187 176.519 0.230 0.000 1.059 148 W CA -0.953 56.524 57.345 0.220 0.000 1.226 148 W CB 0.912 30.582 29.460 0.351 0.000 1.416 148 W HN 0.421 nan 8.180 nan 0.000 0.505 149 D N 2.729 123.429 120.400 0.501 0.000 2.339 149 D HA 0.191 4.832 4.640 0.002 0.000 0.241 149 D C -0.682 175.900 176.300 0.469 0.000 1.183 149 D CA -0.351 53.985 54.000 0.560 0.000 0.859 149 D CB 1.303 42.487 40.800 0.640 0.000 1.067 149 D HN 0.154 nan 8.370 nan 0.000 0.484 150 L N 3.927 125.255 121.223 0.175 0.000 2.290 150 L HA 0.393 4.734 4.340 0.002 0.000 0.284 150 L C -1.328 175.503 176.870 -0.065 0.000 1.078 150 L CA -0.333 54.428 54.840 -0.133 0.000 0.815 150 L CB 0.413 42.242 42.059 -0.382 0.000 1.162 150 L HN 0.231 nan 8.230 nan 0.000 0.435 151 W N 3.580 124.728 121.300 -0.254 0.000 2.606 151 W HA 0.736 5.397 4.660 0.002 0.000 0.332 151 W C -0.130 176.254 176.519 -0.225 0.000 1.052 151 W CA -0.425 56.818 57.345 -0.170 0.000 1.223 151 W CB 1.976 31.348 29.460 -0.147 0.000 1.383 151 W HN 0.683 nan 8.180 nan 0.000 0.524 152 T N -0.213 114.346 114.554 0.008 0.000 2.909 152 T HA 0.936 5.288 4.350 0.002 0.000 0.299 152 T C -0.315 174.306 174.700 -0.132 0.000 1.073 152 T CA -0.263 61.727 62.100 -0.183 0.000 0.999 152 T CB 2.040 70.752 68.868 -0.260 0.000 1.098 152 T HN 0.956 nan 8.240 nan 0.000 0.477 153 G N 0.555 109.192 108.800 -0.271 0.000 2.435 153 G HA2 0.515 4.477 3.960 0.002 0.000 0.296 153 G HA3 0.515 4.477 3.960 0.002 0.000 0.296 153 G C -2.414 172.256 174.900 -0.384 0.000 1.240 153 G CA -0.871 44.126 45.100 -0.172 0.000 0.872 153 G HN 0.720 nan 8.290 nan 0.000 0.480 154 Y N 0.175 120.451 120.300 -0.039 0.000 2.425 154 Y HA 0.575 5.126 4.550 0.002 0.000 0.344 154 Y C 0.167 176.062 175.900 -0.009 0.000 0.969 154 Y CA -0.687 57.388 58.100 -0.042 0.000 1.052 154 Y CB 2.484 40.919 38.460 -0.043 0.000 1.215 154 Y HN 0.531 nan 8.280 nan 0.000 0.451 155 N N 2.296 121.074 118.700 0.130 0.000 2.564 155 N HA 0.450 5.191 4.740 0.002 0.000 0.248 155 N C 0.426 175.988 175.510 0.086 0.000 0.986 155 N CA 0.439 53.546 53.050 0.096 0.000 0.921 155 N CB 0.434 38.964 38.487 0.071 0.000 1.136 155 N HN 0.958 nan 8.380 nan 0.000 0.509 156 G N 3.803 112.647 108.800 0.073 0.000 2.561 156 G HA2 -0.415 3.546 3.960 0.002 0.000 0.289 156 G HA3 -0.415 3.546 3.960 0.002 0.000 0.289 156 G C 0.589 175.528 174.900 0.065 0.000 1.169 156 G CA 0.588 45.714 45.100 0.043 0.000 0.980 156 G HN 0.746 nan 8.290 nan 0.000 0.550 157 N N 0.713 119.444 118.700 0.052 0.000 2.336 157 N HA 0.148 4.889 4.740 0.002 0.000 0.189 157 N C 1.153 176.740 175.510 0.129 0.000 1.113 157 N CA 0.949 54.031 53.050 0.054 0.000 0.858 157 N CB 0.037 38.527 38.487 0.006 0.000 0.970 157 N HN 0.772 nan 8.380 nan 0.000 0.471 158 M N 1.138 120.799 119.600 0.102 0.000 2.146 158 M HA 0.198 4.679 4.480 0.002 0.000 0.357 158 M C -0.199 176.060 176.300 -0.067 0.000 1.261 158 M CA -0.679 54.617 55.300 -0.007 0.000 1.106 158 M CB 1.056 33.653 32.600 -0.006 0.000 1.612 158 M HN -0.052 nan 8.290 nan 0.000 0.470 159 R N 3.858 124.172 120.500 -0.311 0.000 2.298 159 R HA 0.496 4.837 4.340 0.002 0.000 0.310 159 R C -1.767 174.326 176.300 -0.345 0.000 1.068 159 R CA -0.328 55.404 56.100 -0.614 0.000 0.957 159 R CB 0.765 30.693 30.300 -0.621 0.000 1.003 159 R HN 0.624 nan 8.270 nan 0.000 0.454 160 V N 6.078 125.726 119.914 -0.443 0.000 2.409 160 V HA 0.331 4.452 4.120 0.002 0.000 0.291 160 V C -1.107 174.730 176.094 -0.428 0.000 1.020 160 V CA -0.720 61.437 62.300 -0.238 0.000 0.848 160 V CB 1.241 33.010 31.823 -0.090 0.000 0.990 160 V HN 0.668 nan 8.190 nan 0.000 0.430 161 Y N 2.050 122.303 120.300 -0.079 0.000 2.356 161 Y HA 0.552 5.104 4.550 0.002 0.000 0.334 161 Y C 0.654 176.455 175.900 -0.166 0.000 0.958 161 Y CA -0.355 57.627 58.100 -0.197 0.000 1.196 161 Y CB 1.921 40.246 38.460 -0.225 0.000 1.137 161 Y HN 0.564 nan 8.280 nan 0.000 0.485 162 S N 4.468 120.096 115.700 -0.121 0.000 2.498 162 S HA 0.524 4.995 4.470 0.002 0.000 0.317 162 S C -1.076 173.383 174.600 -0.234 0.000 1.090 162 S CA -0.697 57.422 58.200 -0.134 0.000 1.089 162 S CB 0.221 63.232 63.200 -0.315 0.000 0.997 162 S HN 0.351 nan 8.310 nan 0.000 0.470 163 F N 2.960 122.861 119.950 -0.082 0.000 2.391 163 F HA 0.518 5.046 4.527 0.002 0.000 0.359 163 F C -0.175 175.736 175.800 0.185 0.000 1.122 163 F CA -0.784 57.232 58.000 0.026 0.000 1.120 163 F CB 0.587 39.441 39.000 -0.244 0.000 1.142 163 F HN 0.260 nan 8.300 nan 0.000 0.483 164 L N 5.841 127.330 121.223 0.444 0.000 2.334 164 L HA 0.616 4.957 4.340 0.002 0.000 0.273 164 L C -2.359 174.787 176.870 0.461 0.000 1.013 164 L CA -2.406 52.632 54.840 0.330 0.000 0.816 164 L CB 1.519 43.550 42.059 -0.046 0.000 1.278 164 L HN 0.276 nan 8.230 nan 0.000 0.431 165 P HA 0.241 nan 4.420 nan 0.000 0.276 165 P C -2.250 175.096 177.300 0.078 0.000 1.243 165 P CA -1.391 61.746 63.100 0.061 0.000 0.768 165 P CB 0.380 32.110 31.700 0.049 0.000 0.856 166 P HA -0.100 nan 4.420 nan 0.000 0.218 166 P C -0.020 177.305 177.300 0.043 0.000 1.148 166 P CA 1.404 64.540 63.100 0.060 0.000 0.822 166 P CB 0.170 31.890 31.700 0.034 0.000 0.784 167 S N -3.233 112.483 115.700 0.027 0.000 2.537 167 S HA 0.630 5.101 4.470 0.002 0.000 0.270 167 S C 0.059 174.689 174.600 0.050 0.000 1.142 167 S CA -0.290 57.933 58.200 0.038 0.000 0.870 167 S CB 1.484 64.699 63.200 0.025 0.000 1.112 167 S HN 0.419 nan 8.310 nan 0.000 0.466 168 G N 2.022 110.870 108.800 0.080 0.000 2.645 168 G HA2 0.110 4.071 3.960 0.002 0.000 0.246 168 G HA3 0.110 4.071 3.960 0.002 0.000 0.246 168 G C -0.876 174.115 174.900 0.153 0.000 1.322 168 G CA 0.541 45.708 45.100 0.112 0.000 0.898 168 G HN 1.645 nan 8.290 nan 0.000 0.573 169 D N -1.384 119.126 120.400 0.183 0.000 2.553 169 D HA 0.690 5.331 4.640 0.002 0.000 0.249 169 D C 0.030 176.437 176.300 0.179 0.000 1.062 169 D CA -0.981 53.165 54.000 0.243 0.000 1.085 169 D CB 1.045 42.094 40.800 0.416 0.000 1.350 169 D HN 0.839 nan 8.370 nan 0.000 0.575 170 I N 0.417 121.145 120.570 0.263 0.000 2.563 170 I HA 0.301 4.472 4.170 0.002 0.000 0.276 170 I C 0.903 177.131 176.117 0.185 0.000 1.074 170 I CA -0.585 60.834 61.300 0.199 0.000 1.124 170 I CB 1.317 39.433 38.000 0.192 0.000 1.225 170 I HN 0.193 nan 8.210 nan 0.000 0.482 171 R N 1.850 122.218 120.500 -0.221 0.000 2.275 171 R HA 0.138 4.480 4.340 0.002 0.000 0.199 171 R C -0.355 175.681 176.300 -0.439 0.000 0.989 171 R CA 0.616 56.178 56.100 -0.896 0.000 1.016 171 R CB 0.236 29.980 30.300 -0.927 0.000 0.918 171 R HN 0.529 nan 8.270 nan 0.000 0.473 172 D N -0.299 120.081 120.400 -0.032 0.000 2.686 172 D HA 0.194 4.835 4.640 0.002 0.000 0.249 172 D C -1.617 174.882 176.300 0.332 0.000 1.260 172 D CA -0.286 53.789 54.000 0.126 0.000 0.910 172 D CB 1.818 42.646 40.800 0.047 0.000 1.323 172 D HN -0.139 nan 8.370 nan 0.000 0.561 173 F N 1.167 121.258 119.950 0.235 0.000 2.591 173 F HA 0.442 4.971 4.527 0.002 0.000 0.309 173 F C -1.339 174.623 175.800 0.271 0.000 1.098 173 F CA -0.388 57.786 58.000 0.290 0.000 0.937 173 F CB 1.962 41.218 39.000 0.426 0.000 1.250 173 F HN 0.064 nan 8.300 nan 0.000 0.447 174 S N 3.576 118.972 115.700 -0.507 0.000 2.541 174 S HA 0.823 5.294 4.470 0.002 0.000 0.280 174 S C -1.196 172.936 174.600 -0.779 0.000 1.112 174 S CA -0.579 57.349 58.200 -0.454 0.000 0.925 174 S CB 1.324 64.431 63.200 -0.154 0.000 1.067 174 S HN 1.069 nan 8.310 nan 0.000 0.479 175 C N 0.268 119.261 119.300 -0.512 0.000 3.295 175 C HA 0.776 5.238 4.460 0.002 0.000 0.341 175 C C -2.152 172.742 174.990 -0.160 0.000 1.418 175 C CA -0.822 58.006 59.018 -0.316 0.000 1.240 175 C CB 1.156 28.725 27.740 -0.285 0.000 1.562 175 C HN 0.766 nan 8.230 nan 0.000 0.457 176 D N 0.521 120.881 120.400 -0.067 0.000 2.440 176 D HA 0.463 5.104 4.640 0.002 0.000 0.239 176 D C 0.914 177.201 176.300 -0.022 0.000 1.084 176 D CA -0.490 53.463 54.000 -0.077 0.000 0.843 176 D CB 1.014 41.775 40.800 -0.065 0.000 1.097 176 D HN 0.592 nan 8.370 nan 0.000 0.531 177 I N 2.741 123.234 120.570 -0.128 0.000 2.567 177 I HA -0.196 3.976 4.170 0.002 0.000 0.257 177 I C 2.166 178.292 176.117 0.015 0.000 1.184 177 I CA 0.481 61.681 61.300 -0.166 0.000 1.451 177 I CB 0.060 37.849 38.000 -0.351 0.000 1.089 177 I HN 0.189 nan 8.210 nan 0.000 0.441 178 K N 0.765 121.174 120.400 0.016 0.000 2.211 178 K HA -0.175 4.146 4.320 0.002 0.000 0.204 178 K C 1.446 178.088 176.600 0.070 0.000 1.047 178 K CA 1.187 57.524 56.287 0.084 0.000 0.935 178 K CB -0.470 32.017 32.500 -0.022 0.000 0.728 178 K HN 0.334 nan 8.250 nan 0.000 0.452 179 D N -0.075 120.341 120.400 0.026 0.000 2.144 179 D HA -0.135 4.507 4.640 0.002 0.000 0.199 179 D C 1.816 178.021 176.300 -0.157 0.000 0.984 179 D CA 0.957 54.916 54.000 -0.068 0.000 0.834 179 D CB -0.231 40.478 40.800 -0.152 0.000 0.955 179 D HN 0.144 nan 8.370 nan 0.000 0.465 180 F N -0.201 119.566 119.950 -0.305 0.000 2.128 180 F HA -0.033 4.496 4.527 0.003 0.000 0.295 180 F C 2.182 177.795 175.800 -0.311 0.000 1.100 180 F CA 0.492 58.191 58.000 -0.502 0.000 1.260 180 F CB -0.697 37.742 39.000 -0.935 0.000 1.009 180 F HN -0.122 nan 8.300 nan 0.000 0.476 181 F N 0.828 120.736 119.950 -0.071 0.000 2.134 181 F HA -0.208 4.320 4.527 0.002 0.000 0.299 181 F C 2.239 177.985 175.800 -0.089 0.000 1.097 181 F CA 1.255 59.151 58.000 -0.174 0.000 1.264 181 F CB -0.998 37.897 39.000 -0.175 0.000 1.001 181 F HN -0.055 nan 8.300 nan 0.000 0.479 182 N N -0.828 117.958 118.700 0.144 0.000 2.166 182 N HA -0.240 4.501 4.740 0.002 0.000 0.186 182 N C 1.837 177.382 175.510 0.058 0.000 1.019 182 N CA 1.293 54.392 53.050 0.082 0.000 0.856 182 N CB -0.963 37.553 38.487 0.048 0.000 0.993 182 N HN 0.401 nan 8.380 nan 0.000 0.426 183 Y N 1.589 121.857 120.300 -0.053 0.000 2.181 183 Y HA -0.086 4.465 4.550 0.001 0.000 0.288 183 Y C 2.079 177.988 175.900 0.016 0.000 1.146 183 Y CA 1.370 59.446 58.100 -0.040 0.000 1.164 183 Y CB -0.420 37.988 38.460 -0.087 0.000 0.982 183 Y HN -0.033 nan 8.280 nan 0.000 0.515 184 L N 0.233 121.386 121.223 -0.117 0.000 2.093 184 L HA -0.177 4.164 4.340 0.002 0.000 0.208 184 L C 2.587 179.402 176.870 -0.092 0.000 1.085 184 L CA 1.828 56.528 54.840 -0.233 0.000 0.755 184 L CB -0.629 41.171 42.059 -0.432 0.000 0.904 184 L HN 0.316 nan 8.230 nan 0.000 0.435 185 E N 0.410 120.623 120.200 0.022 0.000 2.077 185 E HA -0.224 4.128 4.350 0.002 0.000 0.193 185 E C 2.373 178.950 176.600 -0.039 0.000 0.989 185 E CA 1.129 57.569 56.400 0.066 0.000 0.800 185 E CB 0.158 29.916 29.700 0.097 0.000 0.746 185 E HN 0.371 nan 8.360 nan 0.000 0.452 186 R N -0.156 120.285 120.500 -0.097 0.000 2.057 186 R HA -0.008 4.333 4.340 0.002 0.000 0.229 186 R C 1.782 177.966 176.300 -0.194 0.000 1.136 186 R CA 1.458 57.484 56.100 -0.122 0.000 0.952 186 R CB -0.113 30.119 30.300 -0.113 0.000 0.848 186 R HN 0.200 nan 8.270 nan 0.000 0.430 187 N N -0.750 117.735 118.700 -0.359 0.000 2.282 187 N HA 0.011 4.753 4.740 0.002 0.000 0.185 187 N C 0.613 175.742 175.510 -0.635 0.000 1.099 187 N CA 0.588 53.340 53.050 -0.497 0.000 0.878 187 N CB 0.601 38.675 38.487 -0.688 0.000 0.993 187 N HN 0.345 nan 8.380 nan 0.000 0.481 188 H N -0.870 118.046 119.070 -0.256 0.000 3.058 188 H HA 0.224 4.782 4.556 0.002 0.000 0.266 188 H C 0.759 176.078 175.328 -0.016 0.000 1.135 188 H CA 0.445 56.414 56.048 -0.132 0.000 1.174 188 H CB 1.105 30.724 29.762 -0.238 0.000 1.581 188 H HN 0.179 nan 8.280 nan 0.000 0.553 189 G N 1.827 110.645 108.800 0.030 0.000 2.203 189 G HA2 -0.353 3.608 3.960 0.002 0.000 0.263 189 G HA3 -0.353 3.608 3.960 0.002 0.000 0.263 189 G C 0.027 174.956 174.900 0.049 0.000 1.012 189 G CA 0.495 45.617 45.100 0.038 0.000 0.749 189 G HN 0.561 nan 8.290 nan 0.000 0.512 190 Y N 2.051 122.305 120.300 -0.077 0.000 2.650 190 Y HA 0.398 4.949 4.550 0.002 0.000 0.331 190 Y C -1.466 174.332 175.900 -0.170 0.000 1.165 190 Y CA -1.443 56.546 58.100 -0.185 0.000 1.473 190 Y CB 0.891 39.203 38.460 -0.247 0.000 1.224 190 Y HN 0.127 nan 8.280 nan 0.000 0.533 191 P HA 0.135 nan 4.420 nan 0.000 0.225 191 P C 0.065 176.960 177.300 -0.674 0.000 1.813 191 P CA 0.379 63.151 63.100 -0.548 0.000 1.013 191 P CB 0.201 31.705 31.700 -0.328 0.000 1.961 192 A N 2.924 125.408 122.820 -0.559 0.000 2.024 192 A HA -0.185 4.136 4.320 0.002 0.000 0.220 192 A C 2.160 179.615 177.584 -0.215 0.000 1.164 192 A CA 1.126 52.971 52.037 -0.320 0.000 0.643 192 A CB -0.663 18.316 19.000 -0.035 0.000 0.806 192 A HN 0.282 nan 8.150 nan 0.000 0.451 193 R N -0.255 120.139 120.500 -0.176 0.000 2.280 193 R HA -0.053 4.288 4.340 0.002 0.000 0.207 193 R C 1.291 177.522 176.300 -0.114 0.000 1.043 193 R CA 1.281 57.310 56.100 -0.119 0.000 1.006 193 R CB -0.023 30.224 30.300 -0.088 0.000 0.885 193 R HN 0.902 nan 8.270 nan 0.000 0.467 194 E N -0.633 119.480 120.200 -0.146 0.000 2.601 194 E HA 0.088 4.439 4.350 0.002 0.000 0.219 194 E C -0.218 176.319 176.600 -0.106 0.000 0.964 194 E CA -0.262 56.074 56.400 -0.106 0.000 1.050 194 E CB 0.528 30.180 29.700 -0.080 0.000 1.068 194 E HN -0.034 nan 8.360 nan 0.000 0.496 195 Q N 1.611 121.316 119.800 -0.158 0.000 2.290 195 Q HA 0.344 4.685 4.340 0.002 0.000 0.259 195 Q C -0.708 175.241 176.000 -0.084 0.000 0.941 195 Q CA -0.343 55.394 55.803 -0.110 0.000 0.912 195 Q CB 1.537 30.170 28.738 -0.174 0.000 1.244 195 Q HN 0.203 nan 8.270 nan 0.000 0.441 196 N N 2.056 120.730 118.700 -0.043 0.000 2.473 196 N HA 0.230 4.971 4.740 0.002 0.000 0.291 196 N C -0.351 175.143 175.510 -0.027 0.000 1.083 196 N CA -0.654 52.370 53.050 -0.043 0.000 0.951 196 N CB 1.600 40.072 38.487 -0.025 0.000 1.164 196 N HN 0.345 nan 8.380 nan 0.000 0.480 197 L N 2.833 124.028 121.223 -0.046 0.000 2.455 197 L HA 0.103 4.444 4.340 0.002 0.000 0.272 197 L C 0.828 177.718 176.870 0.034 0.000 1.174 197 L CA 0.421 55.251 54.840 -0.017 0.000 0.869 197 L CB 0.225 42.255 42.059 -0.048 0.000 1.130 197 L HN 0.529 nan 8.230 nan 0.000 0.474 198 I N 4.876 125.496 120.570 0.083 0.000 3.366 198 I HA 0.176 4.347 4.170 0.002 0.000 0.267 198 I C 0.372 176.564 176.117 0.125 0.000 1.149 198 I CA 0.992 62.349 61.300 0.094 0.000 1.436 198 I CB -0.116 37.945 38.000 0.102 0.000 1.379 198 I HN 0.502 nan 8.210 nan 0.000 0.460 199 V N -2.012 118.000 119.914 0.163 0.000 3.130 199 V HA 0.627 4.748 4.120 0.002 0.000 0.310 199 V C -1.566 174.629 176.094 0.168 0.000 1.158 199 V CA -0.641 61.739 62.300 0.134 0.000 1.029 199 V CB 3.073 34.938 31.823 0.070 0.000 1.057 199 V HN 0.234 nan 8.190 nan 0.000 0.436 200 Y N 2.321 122.632 120.300 0.018 0.000 2.359 200 Y HA 0.691 5.242 4.550 0.002 0.000 0.336 200 Y C -0.956 175.012 175.900 0.114 0.000 1.098 200 Y CA -1.059 57.092 58.100 0.085 0.000 1.272 200 Y CB 1.224 39.754 38.460 0.116 0.000 1.112 200 Y HN 0.978 nan 8.280 nan 0.000 0.481 201 Q N 3.248 123.212 119.800 0.274 0.000 2.456 201 Q HA 0.796 5.138 4.340 0.002 0.000 0.283 201 Q C -1.794 174.208 176.000 0.004 0.000 1.084 201 Q CA -1.240 54.574 55.803 0.018 0.000 0.801 201 Q CB 3.792 32.388 28.738 -0.238 0.000 1.434 201 Q HN 0.401 nan 8.270 nan 0.000 0.419 202 V N 0.003 119.734 119.914 -0.305 0.000 2.876 202 V HA 0.979 5.100 4.120 0.002 0.000 0.312 202 V C -0.728 175.188 176.094 -0.297 0.000 1.085 202 V CA 0.173 62.211 62.300 -0.437 0.000 0.945 202 V CB 1.888 33.195 31.823 -0.861 0.000 1.017 202 V HN 0.921 nan 8.190 nan 0.000 0.428 203 G N 2.482 111.119 108.800 -0.273 0.000 2.428 203 G HA2 0.510 4.472 3.960 0.002 0.000 0.305 203 G HA3 0.510 4.472 3.960 0.002 0.000 0.305 203 G C -0.976 173.637 174.900 -0.477 0.000 1.260 203 G CA 0.285 45.142 45.100 -0.406 0.000 0.853 203 G HN 0.989 nan 8.290 nan 0.000 0.480 204 T N 0.341 114.584 114.554 -0.518 0.000 2.881 204 T HA 0.548 4.899 4.350 0.002 0.000 0.291 204 T C -1.066 173.549 174.700 -0.141 0.000 0.990 204 T CA -0.348 61.497 62.100 -0.425 0.000 0.976 204 T CB 1.300 69.741 68.868 -0.711 0.000 0.970 204 T HN 0.379 nan 8.240 nan 0.000 0.438 205 E N 3.178 123.317 120.200 -0.100 0.000 2.194 205 E HA 0.367 4.718 4.350 0.002 0.000 0.284 205 E C -0.564 175.851 176.600 -0.308 0.000 1.035 205 E CA -0.481 55.804 56.400 -0.192 0.000 0.836 205 E CB 0.654 30.190 29.700 -0.274 0.000 1.070 205 E HN 0.577 nan 8.360 nan 0.000 0.401 206 C N 4.099 123.064 119.300 -0.558 0.000 2.322 206 C HA 0.375 4.836 4.460 0.002 0.000 0.324 206 C C 0.504 175.111 174.990 -0.640 0.000 1.284 206 C CA -0.638 57.941 59.018 -0.731 0.000 1.606 206 C CB -0.514 26.371 27.740 -1.424 0.000 2.251 206 C HN 0.814 nan 8.230 nan 0.000 0.502 207 F N 1.222 120.970 119.950 -0.336 0.000 2.482 207 F HA 0.273 4.801 4.527 0.002 0.000 0.278 207 F C 1.579 177.366 175.800 -0.022 0.000 0.969 207 F CA 0.617 58.494 58.000 -0.205 0.000 1.223 207 F CB -0.400 38.547 39.000 -0.089 0.000 1.140 207 F HN 0.593 nan 8.300 nan 0.000 0.672 208 T N -1.946 112.859 114.554 0.418 0.000 2.821 208 T HA 0.715 5.066 4.350 0.002 0.000 0.306 208 T C -0.281 174.748 174.700 0.548 0.000 1.313 208 T CA -0.435 61.939 62.100 0.456 0.000 1.012 208 T CB 1.617 70.650 68.868 0.274 0.000 1.298 208 T HN 0.946 nan 8.240 nan 0.000 0.502 209 G N -0.879 108.175 108.800 0.423 0.000 2.362 209 G HA2 0.605 4.566 3.960 0.002 0.000 0.517 209 G HA3 0.605 4.566 3.960 0.002 0.000 0.517 209 G C 0.146 175.026 174.900 -0.034 0.000 1.256 209 G CA 0.365 45.567 45.100 0.170 0.000 1.027 209 G HN 2.847 nan 8.290 nan 0.000 0.491 210 G N -1.265 107.382 108.800 -0.255 0.000 2.566 210 G HA2 0.416 4.377 3.960 0.002 0.000 0.599 210 G HA3 0.416 4.377 3.960 0.002 0.000 0.599 210 G C -2.616 172.165 174.900 -0.199 0.000 1.292 210 G CA 0.224 45.086 45.100 -0.397 0.000 0.922 210 G HN 1.413 nan 8.290 nan 0.000 0.514 211 P HA 0.517 nan 4.420 nan 0.000 0.264 211 P C 0.006 177.103 177.300 -0.339 0.000 1.193 211 P CA 0.934 63.880 63.100 -0.257 0.000 0.763 211 P CB 1.063 32.673 31.700 -0.150 0.000 0.810 212 A N 3.304 125.791 122.820 -0.555 0.000 2.454 212 A HA 0.811 5.132 4.320 0.002 0.000 0.302 212 A C -0.750 176.660 177.584 -0.290 0.000 1.079 212 A CA -0.723 51.024 52.037 -0.483 0.000 0.731 212 A CB 1.694 20.183 19.000 -0.851 0.000 1.299 212 A HN 0.514 nan 8.150 nan 0.000 0.413 213 R N 1.081 121.578 120.500 -0.005 0.000 2.514 213 R HA 0.470 4.811 4.340 0.002 0.000 0.296 213 R C -2.070 174.191 176.300 -0.064 0.000 1.012 213 R CA -0.467 55.645 56.100 0.019 0.000 0.897 213 R CB 1.221 31.502 30.300 -0.032 0.000 1.184 213 R HN 0.712 nan 8.270 nan 0.000 0.440 214 F N 3.152 122.880 119.950 -0.370 0.000 2.410 214 F HA 0.424 4.952 4.527 0.002 0.000 0.349 214 F C -0.810 174.730 175.800 -0.432 0.000 1.117 214 F CA 0.021 57.582 58.000 -0.731 0.000 1.104 214 F CB 1.739 40.237 39.000 -0.837 0.000 1.122 214 F HN 0.291 nan 8.300 nan 0.000 0.483 215 T N 6.273 120.236 114.554 -0.985 0.000 2.791 215 T HA 0.189 4.540 4.350 0.002 0.000 0.288 215 T C -1.040 172.998 174.700 -1.104 0.000 0.999 215 T CA -0.431 61.178 62.100 -0.819 0.000 0.952 215 T CB 0.643 69.256 68.868 -0.424 0.000 0.938 215 T HN 0.763 nan 8.240 nan 0.000 0.444 216 C N 5.839 124.457 119.300 -1.136 0.000 2.227 216 C HA 0.328 4.789 4.460 0.002 0.000 0.333 216 C C 1.823 176.605 174.990 -0.348 0.000 1.145 216 C CA -0.634 57.926 59.018 -0.763 0.000 1.643 216 C CB -1.383 25.758 27.740 -0.999 0.000 2.185 216 C HN 0.981 nan 8.230 nan 0.000 0.497 217 R N 1.909 122.285 120.500 -0.206 0.000 2.120 217 R HA 0.030 4.371 4.340 0.002 0.000 0.234 217 R C -0.055 176.234 176.300 -0.020 0.000 1.123 217 R CA 1.201 57.237 56.100 -0.107 0.000 0.975 217 R CB 0.049 30.296 30.300 -0.088 0.000 0.866 217 R HN 0.817 nan 8.270 nan 0.000 0.446 218 D N -1.858 118.573 120.400 0.051 0.000 2.787 218 D HA 0.195 4.836 4.640 0.002 0.000 0.215 218 D C -1.995 174.460 176.300 0.258 0.000 1.246 218 D CA -0.609 53.463 54.000 0.120 0.000 0.798 218 D CB 1.084 41.932 40.800 0.079 0.000 1.649 218 D HN -0.148 nan 8.370 nan 0.000 0.507 219 F N 3.202 123.214 119.950 0.103 0.000 2.547 219 F HA 0.686 5.214 4.527 0.002 0.000 0.316 219 F C -1.276 174.565 175.800 0.069 0.000 1.121 219 F CA -0.363 57.721 58.000 0.139 0.000 0.911 219 F CB 1.348 40.466 39.000 0.197 0.000 1.179 219 F HN 0.331 nan 8.300 nan 0.000 0.443 220 R N 4.029 124.135 120.500 -0.657 0.000 2.673 220 R HA 0.927 5.268 4.340 0.002 0.000 0.281 220 R C -1.645 174.251 176.300 -0.673 0.000 0.991 220 R CA -1.268 54.539 56.100 -0.488 0.000 0.896 220 R CB 2.188 32.418 30.300 -0.117 0.000 1.201 220 R HN 0.777 nan 8.270 nan 0.000 0.457 221 A N 2.032 124.661 122.820 -0.318 0.000 2.547 221 A HA 0.613 4.934 4.320 0.002 0.000 0.297 221 A C -1.698 175.840 177.584 -0.077 0.000 1.056 221 A CA -0.783 51.115 52.037 -0.232 0.000 0.688 221 A CB 1.660 20.408 19.000 -0.420 0.000 1.282 221 A HN 0.640 nan 8.150 nan 0.000 0.400 222 D N 0.366 120.782 120.400 0.026 0.000 2.579 222 D HA 0.743 5.384 4.640 0.002 0.000 0.257 222 D C -0.982 175.362 176.300 0.073 0.000 1.176 222 D CA -0.113 53.937 54.000 0.083 0.000 0.914 222 D CB 2.404 43.334 40.800 0.216 0.000 1.431 222 D HN 0.857 nan 8.370 nan 0.000 0.454 223 L N -2.073 119.193 121.223 0.071 0.000 2.518 223 L HA 0.880 5.221 4.340 0.002 0.000 0.257 223 L C -1.892 175.024 176.870 0.077 0.000 0.980 223 L CA -0.841 53.932 54.840 -0.112 0.000 0.837 223 L CB 2.193 44.259 42.059 0.012 0.000 1.410 223 L HN 0.689 nan 8.230 nan 0.000 0.410 224 W N 0.000 121.321 121.300 0.035 0.000 2.388 224 W HA 0.000 4.661 4.660 0.001 0.000 0.303 224 W CA 0.000 57.355 57.345 0.016 0.000 1.226 224 W CB 0.000 29.469 29.460 0.015 0.000 1.126 224 W HN 0.000 nan 8.180 nan 0.000 0.535