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 1j8s_1_A DATA FIRST_RESID 1 DATA SEQUENCE WNNIVFYSLG DVNSYQGGNV VITQRPQFIT SWRPGIATVT WNQcNGPEFA DATA SEQUENCE DGFWAYYREY IAWVVFPKKV XTQNGYPLFI EVHNKGSWSE ENTGDNDSYF DATA SEQUENCE FLKGYKWDER AFDAGNLcQK PGEITRLTEK FDDIIFKVAL PADLPLGDYS DATA SEQUENCE VKIPYTSGXQ RHFASYLGAR FKIPYNVAKT LPRENEXLFL FKNIGG 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 W HA 0.000 nan 4.660 nan 0.000 0.303 1 W C 0.000 176.657 176.519 0.230 0.000 1.175 1 W CA 0.000 57.448 57.345 0.172 0.000 1.226 1 W CB 0.000 29.513 29.460 0.089 0.000 1.126 2 N N 1.629 120.699 118.700 0.616 0.000 2.454 2 N HA 0.259 4.999 4.740 0.001 0.000 0.291 2 N C -1.687 174.045 175.510 0.371 0.000 1.079 2 N CA -0.585 52.757 53.050 0.486 0.000 0.893 2 N CB 2.307 40.957 38.487 0.270 0.000 1.512 2 N HN 0.367 nan 8.380 nan 0.000 0.497 3 N N 2.084 121.074 118.700 0.483 0.000 2.407 3 N HA 0.519 5.260 4.740 0.001 0.000 0.277 3 N C -1.161 174.497 175.510 0.247 0.000 0.995 3 N CA -0.460 52.763 53.050 0.288 0.000 0.903 3 N CB 1.689 40.390 38.487 0.357 0.000 1.218 3 N HN 0.339 nan 8.380 nan 0.000 0.487 4 I N 2.149 122.733 120.570 0.023 0.000 2.466 4 I HA 0.394 4.565 4.170 0.001 0.000 0.289 4 I C -0.620 175.566 176.117 0.114 0.000 1.026 4 I CA -0.814 60.527 61.300 0.068 0.000 1.078 4 I CB 1.961 39.922 38.000 -0.065 0.000 1.249 4 I HN 0.121 nan 8.210 nan 0.000 0.429 5 V N 5.546 125.573 119.914 0.188 0.000 2.638 5 V HA 0.417 4.537 4.120 0.001 0.000 0.306 5 V C -1.027 175.156 176.094 0.149 0.000 1.052 5 V CA -0.737 61.616 62.300 0.089 0.000 0.885 5 V CB 1.998 33.780 31.823 -0.069 0.000 0.999 5 V HN 0.492 nan 8.190 nan 0.000 0.424 6 F N 5.010 124.984 119.950 0.040 0.000 2.385 6 F HA 0.616 5.144 4.527 0.001 0.000 0.360 6 F C -0.708 175.031 175.800 -0.102 0.000 1.122 6 F CA -0.791 57.243 58.000 0.058 0.000 1.090 6 F CB 0.766 39.817 39.000 0.086 0.000 1.150 6 F HN 0.454 nan 8.300 nan 0.000 0.472 7 Y N 4.168 124.165 120.300 -0.505 0.000 2.454 7 Y HA 0.262 4.813 4.550 0.001 0.000 0.345 7 Y C 0.552 176.116 175.900 -0.560 0.000 0.970 7 Y CA -0.334 57.563 58.100 -0.338 0.000 1.204 7 Y CB 1.168 39.536 38.460 -0.153 0.000 1.122 7 Y HN 0.517 nan 8.280 nan 0.000 0.514 8 S N 5.112 120.694 115.700 -0.197 0.000 2.489 8 S HA 0.489 4.960 4.470 0.001 0.000 0.277 8 S C -0.427 174.152 174.600 -0.035 0.000 1.230 8 S CA -0.632 57.523 58.200 -0.075 0.000 1.053 8 S CB 0.039 63.326 63.200 0.145 0.000 0.955 8 S HN 0.613 nan 8.310 nan 0.000 0.488 9 L N 4.173 125.347 121.223 -0.083 0.000 2.375 9 L HA 0.642 4.983 4.340 0.001 0.000 0.271 9 L C 0.949 177.739 176.870 -0.133 0.000 1.107 9 L CA -0.480 54.285 54.840 -0.124 0.000 0.806 9 L CB 1.371 43.272 42.059 -0.263 0.000 1.146 9 L HN 0.851 nan 8.230 nan 0.000 0.447 10 G N 1.612 110.341 108.800 -0.118 0.000 3.582 10 G HA2 0.255 4.216 3.960 0.001 0.000 0.302 10 G HA3 0.255 4.216 3.960 0.001 0.000 0.302 10 G C -1.191 173.646 174.900 -0.106 0.000 1.418 10 G CA -0.455 44.568 45.100 -0.128 0.000 0.718 10 G HN 0.635 nan 8.290 nan 0.000 0.479 11 D N 0.275 120.601 120.400 -0.123 0.000 2.272 11 D HA 0.553 5.194 4.640 0.001 0.000 0.247 11 D C -0.589 175.676 176.300 -0.059 0.000 0.990 11 D CA -0.743 53.217 54.000 -0.067 0.000 0.931 11 D CB 2.750 43.526 40.800 -0.040 0.000 1.195 11 D HN -0.006 nan 8.370 nan 0.000 0.477 12 V N 1.546 121.449 119.914 -0.019 0.000 2.483 12 V HA 0.436 4.556 4.120 0.001 0.000 0.295 12 V C 0.064 176.184 176.094 0.043 0.000 1.035 12 V CA -0.735 61.566 62.300 0.002 0.000 0.896 12 V CB 1.203 33.025 31.823 -0.002 0.000 0.986 12 V HN 0.609 nan 8.190 nan 0.000 0.447 13 N N 1.365 120.112 118.700 0.078 0.000 2.525 13 N HA 0.581 5.322 4.740 0.001 0.000 0.270 13 N C -1.327 174.260 175.510 0.128 0.000 1.321 13 N CA -0.385 52.732 53.050 0.112 0.000 0.797 13 N CB 2.699 41.280 38.487 0.157 0.000 1.529 13 N HN 0.626 nan 8.380 nan 0.000 0.491 14 S N 0.401 116.186 115.700 0.142 0.000 2.542 14 S HA 0.509 4.980 4.470 0.001 0.000 0.293 14 S C -1.652 173.091 174.600 0.238 0.000 1.089 14 S CA -0.435 57.859 58.200 0.157 0.000 0.961 14 S CB 1.594 64.848 63.200 0.090 0.000 1.062 14 S HN 0.473 nan 8.310 nan 0.000 0.483 15 Y N 2.255 122.658 120.300 0.172 0.000 2.346 15 Y HA 0.489 5.040 4.550 0.001 0.000 0.332 15 Y C -0.561 175.489 175.900 0.251 0.000 0.985 15 Y CA -0.691 57.556 58.100 0.245 0.000 1.112 15 Y CB 1.320 39.989 38.460 0.348 0.000 1.170 15 Y HN 0.544 nan 8.280 nan 0.000 0.447 16 Q N 3.711 123.382 119.800 -0.215 0.000 2.294 16 Q HA 0.390 4.731 4.340 0.001 0.000 0.257 16 Q C 0.441 176.416 176.000 -0.041 0.000 0.955 16 Q CA 0.568 56.309 55.803 -0.102 0.000 0.936 16 Q CB 1.507 30.170 28.738 -0.125 0.000 1.188 16 Q HN 0.946 nan 8.270 nan 0.000 0.420 17 G N 2.378 111.245 108.800 0.110 0.000 2.719 17 G HA2 0.430 4.390 3.960 0.001 0.000 0.211 17 G HA3 0.430 4.390 3.960 0.001 0.000 0.211 17 G C 0.655 175.629 174.900 0.123 0.000 1.140 17 G CA 0.376 45.614 45.100 0.230 0.000 0.790 17 G HN 1.144 nan 8.290 nan 0.000 0.529 18 G N 0.515 109.357 108.800 0.069 0.000 2.553 18 G HA2 -0.249 3.712 3.960 0.001 0.000 0.242 18 G HA3 -0.249 3.712 3.960 0.001 0.000 0.242 18 G C -0.449 174.503 174.900 0.086 0.000 1.277 18 G CA -0.287 44.848 45.100 0.059 0.000 0.910 18 G HN 0.441 nan 8.290 nan 0.000 0.576 19 N N 0.742 119.482 118.700 0.066 0.000 2.497 19 N HA 0.488 5.229 4.740 0.001 0.000 0.271 19 N C 0.474 176.019 175.510 0.059 0.000 1.142 19 N CA 0.601 53.693 53.050 0.070 0.000 0.965 19 N CB 1.469 39.985 38.487 0.047 0.000 1.077 19 N HN 1.420 nan 8.380 nan 0.000 0.462 20 V N -0.844 119.106 119.914 0.059 0.000 3.102 20 V HA 0.708 4.829 4.120 0.001 0.000 0.312 20 V C -0.383 175.708 176.094 -0.005 0.000 1.135 20 V CA -0.926 61.375 62.300 0.002 0.000 1.022 20 V CB 1.995 33.763 31.823 -0.092 0.000 1.056 20 V HN 0.251 nan 8.190 nan 0.000 0.436 21 V N 3.022 122.919 119.914 -0.027 0.000 2.680 21 V HA 0.473 4.594 4.120 0.001 0.000 0.309 21 V C 1.026 177.093 176.094 -0.045 0.000 1.052 21 V CA -0.220 62.066 62.300 -0.022 0.000 0.908 21 V CB 1.923 33.740 31.823 -0.010 0.000 1.001 21 V HN 1.176 nan 8.190 nan 0.000 0.431 22 I N 3.287 123.833 120.570 -0.040 0.000 2.953 22 I HA -0.058 4.113 4.170 0.001 0.000 0.271 22 I C 1.605 177.700 176.117 -0.037 0.000 1.286 22 I CA 2.169 63.441 61.300 -0.046 0.000 1.449 22 I CB -1.319 36.661 38.000 -0.032 0.000 1.086 22 I HN 0.743 nan 8.210 nan 0.000 0.483 23 T N -3.183 111.352 114.554 -0.031 0.000 3.081 23 T HA 0.221 4.572 4.350 0.001 0.000 0.250 23 T C 0.841 175.521 174.700 -0.034 0.000 1.100 23 T CA -0.068 62.015 62.100 -0.028 0.000 1.038 23 T CB -0.234 68.622 68.868 -0.020 0.000 0.962 23 T HN 0.552 nan 8.240 nan 0.000 0.516 24 Q N 0.650 120.426 119.800 -0.040 0.000 2.185 24 Q HA 0.560 4.901 4.340 0.001 0.000 0.225 24 Q C -0.302 175.667 176.000 -0.051 0.000 0.983 24 Q CA -0.808 54.969 55.803 -0.043 0.000 0.950 24 Q CB 1.228 29.942 28.738 -0.039 0.000 1.176 24 Q HN 0.175 nan 8.270 nan 0.000 0.510 25 R N 1.654 122.121 120.500 -0.054 0.000 2.629 25 R HA 0.284 4.625 4.340 0.001 0.000 0.277 25 R C -2.439 173.826 176.300 -0.057 0.000 1.637 25 R CA -1.556 54.510 56.100 -0.057 0.000 1.663 25 R CB 0.896 31.154 30.300 -0.070 0.000 1.228 25 R HN 0.466 nan 8.270 nan 0.000 0.632 26 P HA -0.118 nan 4.420 nan 0.000 0.265 26 P C -0.810 176.542 177.300 0.087 0.000 1.187 26 P CA 0.291 63.450 63.100 0.098 0.000 0.766 26 P CB 0.801 32.611 31.700 0.184 0.000 0.820 27 Q N 2.432 122.262 119.800 0.050 0.000 2.195 27 Q HA 0.731 5.072 4.340 0.001 0.000 0.250 27 Q C -0.934 174.996 176.000 -0.116 0.000 0.988 27 Q CA -0.817 54.895 55.803 -0.151 0.000 0.911 27 Q CB 1.344 29.952 28.738 -0.216 0.000 1.258 27 Q HN 0.455 nan 8.270 nan 0.000 0.475 28 F N -1.667 117.968 119.950 -0.525 0.000 2.619 28 F HA 0.644 5.171 4.527 0.001 0.000 0.308 28 F C -1.695 173.630 175.800 -0.791 0.000 1.097 28 F CA -1.483 55.851 58.000 -1.110 0.000 0.953 28 F CB 1.041 39.518 39.000 -0.871 0.000 1.287 28 F HN 0.456 nan 8.300 nan 0.000 0.446 29 I N 2.329 122.485 120.570 -0.690 0.000 2.353 29 I HA 0.388 4.558 4.170 0.001 0.000 0.293 29 I C -0.294 175.877 176.117 0.090 0.000 0.992 29 I CA -0.524 60.674 61.300 -0.170 0.000 1.268 29 I CB 1.980 39.992 38.000 0.020 0.000 1.387 29 I HN 0.688 nan 8.210 nan 0.000 0.478 30 T N 4.803 119.390 114.554 0.055 0.000 2.788 30 T HA 0.325 4.676 4.350 0.001 0.000 0.296 30 T C -0.161 174.623 174.700 0.141 0.000 1.009 30 T CA -0.373 61.804 62.100 0.128 0.000 0.949 30 T CB 0.861 69.742 68.868 0.022 0.000 0.946 30 T HN 0.509 nan 8.240 nan 0.000 0.453 31 S N 2.642 118.478 115.700 0.227 0.000 2.608 31 S HA 0.472 4.943 4.470 0.001 0.000 0.291 31 S C -0.999 173.819 174.600 0.363 0.000 1.146 31 S CA -0.861 57.504 58.200 0.274 0.000 1.043 31 S CB 1.077 64.418 63.200 0.236 0.000 1.037 31 S HN 0.687 nan 8.310 nan 0.000 0.520 32 W N 4.044 125.500 121.300 0.260 0.000 2.308 32 W HA 0.388 5.049 4.660 0.001 0.000 0.311 32 W C -0.868 175.795 176.519 0.239 0.000 1.088 32 W CA -0.623 56.910 57.345 0.312 0.000 1.309 32 W CB 0.381 30.117 29.460 0.459 0.000 1.229 32 W HN 0.591 nan 8.180 nan 0.000 0.427 33 R N 6.121 126.695 120.500 0.124 0.000 2.445 33 R HA 0.380 4.721 4.340 0.001 0.000 0.308 33 R C -2.235 174.126 176.300 0.103 0.000 0.961 33 R CA -1.773 54.419 56.100 0.153 0.000 0.862 33 R CB 1.449 31.807 30.300 0.096 0.000 1.144 33 R HN 0.203 nan 8.270 nan 0.000 0.447 34 P HA 0.159 nan 4.420 nan 0.000 0.268 34 P C -0.262 177.090 177.300 0.086 0.000 1.205 34 P CA 0.121 63.325 63.100 0.173 0.000 0.771 34 P CB 0.992 32.786 31.700 0.157 0.000 0.858 35 G N 1.472 110.314 108.800 0.069 0.000 2.341 35 G HA2 0.359 4.319 3.960 0.001 0.000 0.299 35 G HA3 0.359 4.319 3.960 0.001 0.000 0.299 35 G C -1.642 173.278 174.900 0.033 0.000 1.274 35 G CA -0.679 44.443 45.100 0.037 0.000 0.853 35 G HN 0.314 nan 8.290 nan 0.000 0.493 36 I N 1.488 122.073 120.570 0.024 0.000 2.441 36 I HA 0.562 4.732 4.170 0.001 0.000 0.287 36 I C 0.858 176.994 176.117 0.032 0.000 1.049 36 I CA -0.543 60.775 61.300 0.031 0.000 1.381 36 I CB 0.478 38.496 38.000 0.030 0.000 1.409 36 I HN 0.742 nan 8.210 nan 0.000 0.523 37 A N 5.420 128.276 122.820 0.060 0.000 2.355 37 A HA 0.824 5.145 4.320 0.001 0.000 0.324 37 A C -0.167 177.503 177.584 0.144 0.000 1.117 37 A CA -0.443 51.646 52.037 0.086 0.000 0.785 37 A CB 1.162 20.232 19.000 0.117 0.000 1.254 37 A HN 0.679 nan 8.150 nan 0.000 0.453 38 T N 1.143 115.760 114.554 0.106 0.000 2.829 38 T HA 0.464 4.815 4.350 0.001 0.000 0.280 38 T C -0.181 174.549 174.700 0.050 0.000 0.999 38 T CA -0.374 61.781 62.100 0.092 0.000 0.983 38 T CB 1.359 70.260 68.868 0.055 0.000 0.968 38 T HN 0.468 nan 8.240 nan 0.000 0.446 39 V N 3.848 123.757 119.914 -0.008 0.000 2.529 39 V HA 0.215 4.336 4.120 0.001 0.000 0.292 39 V C 1.524 177.625 176.094 0.011 0.000 1.028 39 V CA 0.469 62.691 62.300 -0.129 0.000 1.074 39 V CB 0.737 32.445 31.823 -0.192 0.000 0.958 39 V HN 1.198 nan 8.190 nan 0.000 0.481 40 T N -0.186 114.438 114.554 0.116 0.000 3.058 40 T HA 0.237 4.587 4.350 0.001 0.000 0.278 40 T C -0.509 174.354 174.700 0.272 0.000 0.974 40 T CA -0.347 61.858 62.100 0.175 0.000 0.893 40 T CB 0.048 69.044 68.868 0.214 0.000 1.138 40 T HN 0.634 nan 8.240 nan 0.000 0.529 41 W N 2.114 123.426 121.300 0.020 0.000 3.700 41 W HA 0.524 5.185 4.660 0.002 0.000 0.279 41 W C -2.475 174.032 176.519 -0.019 0.000 1.270 41 W CA -0.595 56.746 57.345 -0.006 0.000 1.216 41 W CB 1.015 30.460 29.460 -0.025 0.000 1.292 41 W HN 0.331 nan 8.180 nan 0.000 0.557 42 N N 2.969 121.170 118.700 -0.831 0.000 2.823 42 N HA 0.447 5.188 4.740 0.001 0.000 0.251 42 N C -2.094 172.673 175.510 -1.238 0.000 1.392 42 N CA -0.898 51.666 53.050 -0.810 0.000 0.864 42 N CB 2.185 40.456 38.487 -0.360 0.000 1.481 42 N HN 0.525 nan 8.380 nan 0.000 0.508 43 Q N 0.785 120.084 119.800 -0.835 0.000 2.309 43 Q HA 0.593 4.934 4.340 0.001 0.000 0.254 43 Q C -1.948 173.863 176.000 -0.315 0.000 0.938 43 Q CA -0.558 54.894 55.803 -0.585 0.000 0.789 43 Q CB 0.989 29.410 28.738 -0.528 0.000 1.313 43 Q HN 0.870 nan 8.270 nan 0.000 0.438 44 c N 3.071 121.535 118.600 -0.225 0.000 2.698 44 c HA 0.545 5.116 4.570 0.001 0.000 0.309 44 c C 0.328 174.356 174.090 -0.104 0.000 1.186 44 c CA -0.745 55.504 56.329 -0.133 0.000 1.474 44 c CB 1.464 43.884 42.510 -0.150 0.000 2.020 44 c HN 0.993 nan 8.230 nan 0.000 0.474 45 N N 0.003 118.677 118.700 -0.043 0.000 2.167 45 N HA 0.248 4.989 4.740 0.001 0.000 0.234 45 N C 0.048 175.512 175.510 -0.076 0.000 1.312 45 N CA 0.083 53.114 53.050 -0.032 0.000 0.861 45 N CB 0.365 38.877 38.487 0.041 0.000 1.217 45 N HN 0.834 nan 8.380 nan 0.000 0.504 46 G N 0.547 109.206 108.800 -0.236 0.000 2.990 46 G HA2 0.621 4.581 3.960 0.001 0.000 0.208 46 G HA3 0.621 4.581 3.960 0.001 0.000 0.208 46 G C -2.618 171.824 174.900 -0.762 0.000 1.334 46 G CA -1.294 43.347 45.100 -0.766 0.000 1.024 46 G HN 0.108 nan 8.290 nan 0.000 0.574 47 P HA 0.173 nan 4.420 nan 0.000 0.274 47 P C 0.009 176.994 177.300 -0.525 0.000 1.237 47 P CA -0.027 62.705 63.100 -0.613 0.000 0.793 47 P CB 2.353 33.718 31.700 -0.557 0.000 0.977 48 E N 0.257 120.195 120.200 -0.437 0.000 2.140 48 E HA 0.032 4.383 4.350 0.001 0.000 0.191 48 E C -0.303 175.854 176.600 -0.738 0.000 0.973 48 E CA 0.453 56.470 56.400 -0.638 0.000 0.829 48 E CB 0.093 29.307 29.700 -0.809 0.000 0.781 48 E HN 0.437 nan 8.360 nan 0.000 0.466 49 F N -0.125 119.727 119.950 -0.163 0.000 2.563 49 F HA 0.599 5.127 4.527 0.001 0.000 0.316 49 F C -0.352 175.392 175.800 -0.093 0.000 1.076 49 F CA -1.217 56.709 58.000 -0.123 0.000 0.921 49 F CB 1.924 40.891 39.000 -0.055 0.000 1.209 49 F HN -0.167 nan 8.300 nan 0.000 0.462 50 A N 0.966 123.861 122.820 0.126 0.000 2.271 50 A HA 0.464 4.784 4.320 0.001 0.000 0.317 50 A C -0.042 177.673 177.584 0.217 0.000 1.245 50 A CA -0.630 51.510 52.037 0.172 0.000 0.857 50 A CB 0.234 19.293 19.000 0.099 0.000 1.175 50 A HN 0.796 nan 8.150 nan 0.000 0.512 51 D N 1.709 122.278 120.400 0.282 0.000 2.328 51 D HA 0.274 4.915 4.640 0.001 0.000 0.226 51 D C 1.113 177.426 176.300 0.021 0.000 1.066 51 D CA 0.891 54.988 54.000 0.162 0.000 0.861 51 D CB 0.113 41.051 40.800 0.230 0.000 0.912 51 D HN 1.182 nan 8.370 nan 0.000 0.521 52 G N -0.211 108.653 108.800 0.105 0.000 2.254 52 G HA2 -0.320 3.641 3.960 0.001 0.000 0.225 52 G HA3 -0.320 3.641 3.960 0.001 0.000 0.225 52 G C 0.825 175.717 174.900 -0.014 0.000 1.003 52 G CA 0.045 45.141 45.100 -0.007 0.000 0.622 52 G HN 0.371 nan 8.290 nan 0.000 0.507 53 F N -0.078 119.873 119.950 0.003 0.000 2.615 53 F HA 0.361 4.889 4.527 0.001 0.000 0.297 53 F C 1.187 176.815 175.800 -0.287 0.000 1.124 53 F CA 0.077 57.886 58.000 -0.318 0.000 1.451 53 F CB 0.147 38.691 39.000 -0.759 0.000 1.103 53 F HN 0.208 nan 8.300 nan 0.000 0.569 54 W N -0.357 121.231 121.300 0.480 0.000 2.781 54 W HA 0.682 5.343 4.660 0.001 0.000 0.345 54 W C -0.353 176.047 176.519 -0.198 0.000 1.085 54 W CA -1.398 56.101 57.345 0.256 0.000 1.198 54 W CB 0.716 30.317 29.460 0.234 0.000 1.423 54 W HN -0.339 nan 8.180 nan 0.000 0.532 55 A N 1.976 124.564 122.820 -0.387 0.000 2.293 55 A HA 0.868 5.189 4.320 0.001 0.000 0.302 55 A C -1.394 176.046 177.584 -0.240 0.000 1.119 55 A CA -0.325 51.169 52.037 -0.905 0.000 0.823 55 A CB 0.324 18.618 19.000 -1.177 0.000 1.097 55 A HN 0.804 nan 8.150 nan 0.000 0.491 56 Y N -1.972 118.072 120.300 -0.428 0.000 2.670 56 Y HA 0.716 5.267 4.550 0.001 0.000 0.334 56 Y C -1.743 173.872 175.900 -0.474 0.000 1.185 56 Y CA -1.649 56.306 58.100 -0.243 0.000 1.053 56 Y CB 0.823 39.343 38.460 0.099 0.000 1.298 56 Y HN 0.516 nan 8.280 nan 0.000 0.459 57 Y N 0.733 121.035 120.300 0.003 0.000 2.393 57 Y HA 0.701 5.252 4.550 0.001 0.000 0.341 57 Y C -0.134 175.767 175.900 0.002 0.000 0.988 57 Y CA -1.152 56.884 58.100 -0.107 0.000 1.078 57 Y CB 1.982 40.301 38.460 -0.235 0.000 1.203 57 Y HN 0.428 nan 8.280 nan 0.000 0.453 58 R N 1.618 122.145 120.500 0.045 0.000 2.474 58 R HA 0.460 4.801 4.340 0.001 0.000 0.295 58 R C -0.839 175.329 176.300 -0.220 0.000 0.980 58 R CA -0.859 55.193 56.100 -0.081 0.000 0.934 58 R CB 1.605 31.706 30.300 -0.331 0.000 1.101 58 R HN 0.657 nan 8.270 nan 0.000 0.469 59 E N 3.115 123.228 120.200 -0.145 0.000 2.302 59 E HA 0.194 4.545 4.350 0.001 0.000 0.263 59 E C -1.527 175.260 176.600 0.311 0.000 0.897 59 E CA -0.410 56.022 56.400 0.053 0.000 0.809 59 E CB 1.089 30.905 29.700 0.194 0.000 1.270 59 E HN 0.598 nan 8.360 nan 0.000 0.410 60 Y N 4.579 124.897 120.300 0.030 0.000 2.364 60 Y HA 0.540 5.091 4.550 0.001 0.000 0.340 60 Y C 0.184 176.207 175.900 0.205 0.000 0.975 60 Y CA -1.204 56.945 58.100 0.081 0.000 1.089 60 Y CB 1.681 40.096 38.460 -0.076 0.000 1.192 60 Y HN 0.336 nan 8.280 nan 0.000 0.454 61 I N 3.020 123.887 120.570 0.496 0.000 2.499 61 I HA 0.460 4.631 4.170 0.001 0.000 0.288 61 I C -0.419 175.972 176.117 0.457 0.000 1.048 61 I CA -0.821 60.730 61.300 0.418 0.000 1.062 61 I CB 1.890 40.105 38.000 0.358 0.000 1.238 61 I HN 0.619 nan 8.210 nan 0.000 0.426 62 A N 5.600 128.530 122.820 0.183 0.000 2.354 62 A HA 0.626 4.946 4.320 0.001 0.000 0.269 62 A C -1.570 176.289 177.584 0.459 0.000 1.109 62 A CA 0.042 52.128 52.037 0.081 0.000 0.800 62 A CB 0.338 18.601 19.000 -1.229 0.000 1.045 62 A HN 0.695 nan 8.150 nan 0.000 0.489 63 W N 0.371 122.038 121.300 0.613 0.000 2.950 63 W HA 0.587 5.248 4.660 0.001 0.000 0.340 63 W C -1.014 175.865 176.519 0.599 0.000 1.139 63 W CA -0.336 57.376 57.345 0.611 0.000 1.188 63 W CB 2.359 32.173 29.460 0.589 0.000 1.426 63 W HN 0.451 nan 8.180 nan 0.000 0.531 64 V N 3.061 123.364 119.914 0.649 0.000 2.655 64 V HA 0.425 4.546 4.120 0.001 0.000 0.301 64 V C -1.192 175.183 176.094 0.468 0.000 1.082 64 V CA -0.975 61.616 62.300 0.485 0.000 0.899 64 V CB 1.817 33.719 31.823 0.132 0.000 1.014 64 V HN 0.269 nan 8.190 nan 0.000 0.429 65 V N 5.631 125.780 119.914 0.391 0.000 2.350 65 V HA 0.524 4.644 4.120 0.001 0.000 0.285 65 V C -0.786 175.421 176.094 0.188 0.000 1.014 65 V CA -0.465 61.906 62.300 0.117 0.000 0.831 65 V CB 1.458 33.268 31.823 -0.022 0.000 1.000 65 V HN 0.674 nan 8.190 nan 0.000 0.433 66 F N 7.751 127.708 119.950 0.011 0.000 2.495 66 F HA 0.693 5.220 4.527 0.001 0.000 0.327 66 F C -2.113 173.695 175.800 0.013 0.000 1.103 66 F CA -2.371 55.638 58.000 0.015 0.000 0.949 66 F CB 2.722 41.729 39.000 0.011 0.000 1.142 66 F HN 0.313 nan 8.300 nan 0.000 0.457 67 P HA 0.079 nan 4.420 nan 0.000 0.271 67 P C -0.733 176.628 177.300 0.103 0.000 1.218 67 P CA -0.119 62.908 63.100 -0.123 0.000 0.780 67 P CB 1.091 32.650 31.700 -0.236 0.000 0.901 68 K N 0.868 121.294 120.400 0.043 0.000 2.393 68 K HA 0.097 4.418 4.320 0.001 0.000 0.193 68 K C 0.915 177.565 176.600 0.082 0.000 1.026 68 K CA 0.479 56.842 56.287 0.128 0.000 1.064 68 K CB 0.356 32.791 32.500 -0.109 0.000 0.833 68 K HN 0.410 nan 8.250 nan 0.000 0.521 69 K N 0.587 120.973 120.400 -0.024 0.000 2.562 69 K HA 0.307 4.628 4.320 0.001 0.000 0.267 69 K C -1.911 174.623 176.600 -0.110 0.000 0.938 69 K CA -0.589 55.626 56.287 -0.120 0.000 0.840 69 K CB 2.297 34.652 32.500 -0.242 0.000 1.390 69 K HN -0.122 nan 8.250 nan 0.000 0.428 73 Q N 1.356 121.236 119.800 0.134 0.000 2.096 73 Q HA -0.183 4.158 4.340 0.001 0.000 0.204 73 Q C 1.592 177.642 176.000 0.085 0.000 0.982 73 Q CA 2.457 58.301 55.803 0.068 0.000 0.850 73 Q CB -0.343 28.402 28.738 0.012 0.000 0.901 73 Q HN 0.813 nan 8.270 nan 0.000 0.422 74 N N -1.558 117.235 118.700 0.155 0.000 2.515 74 N HA 0.059 4.800 4.740 0.001 0.000 0.191 74 N C 0.460 176.091 175.510 0.202 0.000 1.182 74 N CA 0.332 53.496 53.050 0.191 0.000 0.879 74 N CB 0.386 39.021 38.487 0.248 0.000 0.984 74 N HN 0.316 nan 8.380 nan 0.000 0.453 75 G N -0.135 108.747 108.800 0.136 0.000 2.164 75 G HA2 -0.251 3.709 3.960 0.001 0.000 0.212 75 G HA3 -0.251 3.709 3.960 0.001 0.000 0.212 75 G C -0.883 173.887 174.900 -0.217 0.000 1.031 75 G CA -0.366 44.706 45.100 -0.046 0.000 0.730 75 G HN 0.398 nan 8.290 nan 0.000 0.501 76 Y N 0.220 120.569 120.300 0.081 0.000 2.409 76 Y HA 0.593 5.144 4.550 0.001 0.000 0.343 76 Y C -1.905 174.016 175.900 0.034 0.000 0.973 76 Y CA -2.474 55.670 58.100 0.074 0.000 1.064 76 Y CB 2.445 40.971 38.460 0.110 0.000 1.207 76 Y HN 0.042 nan 8.280 nan 0.000 0.452 77 P HA 0.251 nan 4.420 nan 0.000 0.281 77 P C -1.096 176.151 177.300 -0.088 0.000 1.252 77 P CA -0.007 63.039 63.100 -0.090 0.000 0.778 77 P CB 1.370 32.931 31.700 -0.231 0.000 0.895 78 L N 3.902 125.045 121.223 -0.134 0.000 2.341 78 L HA 0.461 4.801 4.340 0.001 0.000 0.278 78 L C -0.060 176.729 176.870 -0.135 0.000 1.005 78 L CA -0.911 53.939 54.840 0.017 0.000 0.818 78 L CB 1.035 43.182 42.059 0.147 0.000 1.259 78 L HN 0.247 nan 8.230 nan 0.000 0.418 79 F N 3.427 123.434 119.950 0.094 0.000 2.410 79 F HA 0.456 4.984 4.527 0.002 0.000 0.349 79 F C 0.390 176.260 175.800 0.116 0.000 1.117 79 F CA -0.441 57.617 58.000 0.096 0.000 1.104 79 F CB 0.921 39.966 39.000 0.075 0.000 1.122 79 F HN 0.199 nan 8.300 nan 0.000 0.483 80 I N 3.688 124.427 120.570 0.281 0.000 2.321 80 I HA 0.299 4.470 4.170 0.001 0.000 0.291 80 I C -0.348 175.979 176.117 0.351 0.000 0.998 80 I CA -0.350 61.107 61.300 0.263 0.000 1.227 80 I CB 1.087 39.238 38.000 0.251 0.000 1.368 80 I HN 0.614 nan 8.210 nan 0.000 0.466 81 E N 4.948 125.283 120.200 0.224 0.000 2.277 81 E HA 0.466 4.817 4.350 0.001 0.000 0.266 81 E C -1.150 175.469 176.600 0.032 0.000 0.901 81 E CA -1.003 55.520 56.400 0.204 0.000 0.782 81 E CB 2.933 32.717 29.700 0.141 0.000 1.228 81 E HN 0.215 nan 8.360 nan 0.000 0.424 82 V N 2.904 122.742 119.914 -0.128 0.000 2.455 82 V HA -0.023 4.098 4.120 0.001 0.000 0.273 82 V C 0.974 176.937 176.094 -0.217 0.000 1.045 82 V CA 0.264 62.346 62.300 -0.363 0.000 0.976 82 V CB 0.481 32.111 31.823 -0.321 0.000 0.993 82 V HN 0.774 nan 8.190 nan 0.000 0.475 83 H N 4.711 123.523 119.070 -0.431 0.000 2.406 83 H HA 0.185 4.741 4.556 0.001 0.000 0.304 83 H C 0.438 175.598 175.328 -0.279 0.000 1.042 83 H CA 0.446 56.317 56.048 -0.296 0.000 1.360 83 H CB 0.796 30.382 29.762 -0.292 0.000 1.448 83 H HN 0.605 nan 8.280 nan 0.000 0.553 84 N N 0.582 118.983 118.700 -0.499 0.000 2.549 84 N HA 0.023 4.764 4.740 0.001 0.000 0.290 84 N C -0.339 174.905 175.510 -0.444 0.000 1.122 84 N CA -0.356 52.421 53.050 -0.454 0.000 0.885 84 N CB 1.557 39.783 38.487 -0.434 0.000 1.455 84 N HN 0.417 nan 8.380 nan 0.000 0.521 85 K N 2.207 122.408 120.400 -0.333 0.000 2.387 85 K HA 0.306 4.627 4.320 0.001 0.000 0.198 85 K C 1.021 177.589 176.600 -0.053 0.000 1.022 85 K CA 0.186 56.283 56.287 -0.317 0.000 1.128 85 K CB 0.042 32.459 32.500 -0.139 0.000 0.853 85 K HN 0.547 nan 8.250 nan 0.000 0.523 86 G N 2.218 110.974 108.800 -0.074 0.000 2.634 86 G HA2 -0.464 3.497 3.960 0.001 0.000 0.309 86 G HA3 -0.464 3.497 3.960 0.001 0.000 0.309 86 G C 0.761 175.665 174.900 0.007 0.000 1.265 86 G CA 1.107 46.196 45.100 -0.018 0.000 0.998 86 G HN 0.558 nan 8.290 nan 0.000 0.551 87 S N -0.778 114.905 115.700 -0.027 0.000 2.593 87 S HA 0.177 4.647 4.470 0.001 0.000 0.217 87 S C 0.710 175.287 174.600 -0.037 0.000 0.966 87 S CA 0.547 58.712 58.200 -0.059 0.000 0.914 87 S CB -0.074 63.053 63.200 -0.121 0.000 0.776 87 S HN 0.538 nan 8.310 nan 0.000 0.523 88 W N 2.613 123.898 121.300 -0.025 0.000 2.193 88 W HA 0.349 5.010 4.660 0.001 0.000 0.338 88 W C 0.922 177.492 176.519 0.084 0.000 1.310 88 W CA 0.030 57.389 57.345 0.024 0.000 1.243 88 W CB 0.399 29.847 29.460 -0.020 0.000 1.165 88 W HN 0.099 nan 8.180 nan 0.000 0.566 89 S N 2.866 118.786 115.700 0.366 0.000 2.411 89 S HA 0.110 4.580 4.470 0.001 0.000 0.294 89 S C -0.349 174.411 174.600 0.267 0.000 1.115 89 S CA -0.678 57.656 58.200 0.224 0.000 1.071 89 S CB 0.199 63.465 63.200 0.108 0.000 0.967 89 S HN 0.451 nan 8.310 nan 0.000 0.488 90 E N 4.418 124.746 120.200 0.213 0.000 2.105 90 E HA 0.227 4.578 4.350 0.001 0.000 0.285 90 E C -0.219 176.374 176.600 -0.011 0.000 1.055 90 E CA -0.209 56.240 56.400 0.082 0.000 0.843 90 E CB 0.440 30.210 29.700 0.117 0.000 1.067 90 E HN 0.740 nan 8.360 nan 0.000 0.398 91 E N 3.319 123.476 120.200 -0.071 0.000 2.370 91 E HA 0.218 4.569 4.350 0.001 0.000 0.259 91 E C -0.358 176.031 176.600 -0.352 0.000 0.947 91 E CA -1.196 55.108 56.400 -0.160 0.000 0.809 91 E CB 0.878 30.520 29.700 -0.098 0.000 1.300 91 E HN 0.611 nan 8.360 nan 0.000 0.419 92 N N 0.786 119.122 118.700 -0.608 0.000 2.716 92 N HA -0.229 4.512 4.740 0.001 0.000 0.250 92 N C 0.778 176.074 175.510 -0.357 0.000 1.033 92 N CA 0.438 53.025 53.050 -0.772 0.000 0.727 92 N CB -0.532 36.973 38.487 -1.638 0.000 0.950 92 N HN 0.674 nan 8.380 nan 0.000 0.541 93 T N -4.248 110.179 114.554 -0.211 0.000 2.946 93 T HA -0.080 4.271 4.350 0.001 0.000 0.271 93 T C 1.902 176.534 174.700 -0.112 0.000 1.104 93 T CA 1.331 63.362 62.100 -0.115 0.000 1.114 93 T CB -0.365 68.462 68.868 -0.070 0.000 0.867 93 T HN 0.399 nan 8.240 nan 0.000 0.513 94 G N 0.935 109.654 108.800 -0.135 0.000 2.471 94 G HA2 -0.029 3.932 3.960 0.001 0.000 0.219 94 G HA3 -0.029 3.932 3.960 0.001 0.000 0.219 94 G C 0.349 175.195 174.900 -0.091 0.000 1.125 94 G CA 0.095 45.133 45.100 -0.103 0.000 0.775 94 G HN 0.638 nan 8.290 nan 0.000 0.548 95 D N -0.613 119.729 120.400 -0.096 0.000 2.488 95 D HA 0.056 4.697 4.640 0.001 0.000 0.238 95 D C 1.223 177.489 176.300 -0.056 0.000 1.138 95 D CA 0.272 54.253 54.000 -0.031 0.000 0.873 95 D CB 0.316 41.197 40.800 0.135 0.000 1.183 95 D HN 0.203 nan 8.370 nan 0.000 0.458 96 N N 1.915 120.589 118.700 -0.043 0.000 2.353 96 N HA 0.013 4.754 4.740 0.001 0.000 0.185 96 N C -0.010 175.457 175.510 -0.070 0.000 1.098 96 N CA -0.012 53.004 53.050 -0.056 0.000 0.872 96 N CB 0.609 39.079 38.487 -0.029 0.000 0.970 96 N HN 0.433 nan 8.380 nan 0.000 0.467 97 D N -0.630 119.731 120.400 -0.065 0.000 2.455 97 D HA 0.145 4.786 4.640 0.001 0.000 0.228 97 D C -0.104 176.116 176.300 -0.133 0.000 1.070 97 D CA 0.606 54.558 54.000 -0.079 0.000 0.881 97 D CB 0.783 41.557 40.800 -0.044 0.000 1.087 97 D HN -0.038 nan 8.370 nan 0.000 0.498 98 S N -0.460 115.140 115.700 -0.166 0.000 2.595 98 S HA 0.486 4.957 4.470 0.001 0.000 0.281 98 S C -1.070 173.270 174.600 -0.433 0.000 1.117 98 S CA -0.716 57.304 58.200 -0.301 0.000 0.873 98 S CB 1.752 64.691 63.200 -0.436 0.000 1.108 98 S HN -0.001 nan 8.310 nan 0.000 0.477 99 Y N 0.503 120.619 120.300 -0.307 0.000 2.376 99 Y HA 0.607 5.158 4.550 0.001 0.000 0.325 99 Y C -0.531 174.964 175.900 -0.675 0.000 1.199 99 Y CA -0.551 57.334 58.100 -0.359 0.000 1.206 99 Y CB 0.803 39.087 38.460 -0.293 0.000 1.229 99 Y HN 0.525 nan 8.280 nan 0.000 0.480 100 F N 2.577 122.337 119.950 -0.316 0.000 2.496 100 F HA 0.442 4.970 4.527 0.001 0.000 0.341 100 F C -1.259 174.337 175.800 -0.340 0.000 1.134 100 F CA -1.036 56.871 58.000 -0.155 0.000 0.968 100 F CB 0.655 39.627 39.000 -0.047 0.000 1.205 100 F HN 0.220 nan 8.300 nan 0.000 0.436 101 F N 4.289 124.351 119.950 0.187 0.000 2.458 101 F HA 0.735 5.262 4.527 0.001 0.000 0.336 101 F C -0.635 175.267 175.800 0.170 0.000 1.114 101 F CA -0.953 57.101 58.000 0.090 0.000 0.987 101 F CB 1.484 40.316 39.000 -0.279 0.000 1.130 101 F HN 0.110 nan 8.300 nan 0.000 0.458 102 L N 2.829 124.307 121.223 0.426 0.000 2.350 102 L HA 0.699 5.040 4.340 0.001 0.000 0.260 102 L C -0.947 176.068 176.870 0.242 0.000 1.015 102 L CA -0.957 53.995 54.840 0.186 0.000 0.821 102 L CB 2.095 43.932 42.059 -0.370 0.000 1.370 102 L HN 0.383 nan 8.230 nan 0.000 0.416 103 K N 0.346 120.737 120.400 -0.014 0.000 2.729 103 K HA 0.627 4.948 4.320 0.001 0.000 0.269 103 K C -0.820 175.805 176.600 0.041 0.000 1.065 103 K CA -0.183 56.005 56.287 -0.165 0.000 1.000 103 K CB 1.293 33.362 32.500 -0.718 0.000 1.283 103 K HN 0.671 nan 8.250 nan 0.000 0.491 104 G N 3.358 112.245 108.800 0.145 0.000 2.339 104 G HA2 0.372 4.333 3.960 0.001 0.000 0.287 104 G HA3 0.372 4.333 3.960 0.001 0.000 0.287 104 G C -0.193 175.014 174.900 0.512 0.000 1.163 104 G CA -0.430 44.854 45.100 0.307 0.000 0.872 104 G HN 0.758 nan 8.290 nan 0.000 0.464 105 Y N 0.184 120.713 120.300 0.381 0.000 2.527 105 Y HA 0.557 5.108 4.550 0.001 0.000 0.247 105 Y C 0.278 176.179 175.900 0.002 0.000 1.138 105 Y CA -0.864 57.384 58.100 0.247 0.000 1.228 105 Y CB 0.575 39.133 38.460 0.164 0.000 1.252 105 Y HN 0.358 nan 8.280 nan 0.000 0.531 106 K N 0.939 121.137 120.400 -0.336 0.000 2.550 106 K HA 0.439 4.760 4.320 0.001 0.000 0.252 106 K C -2.303 174.198 176.600 -0.166 0.000 0.943 106 K CA -0.506 55.402 56.287 -0.632 0.000 0.806 106 K CB 1.759 33.688 32.500 -0.951 0.000 1.289 106 K HN 0.394 nan 8.250 nan 0.000 0.435 107 W N 1.729 122.918 121.300 -0.185 0.000 3.146 107 W HA 0.421 5.082 4.660 0.001 0.000 0.319 107 W C -1.005 175.458 176.519 -0.093 0.000 1.258 107 W CA -0.787 56.486 57.345 -0.120 0.000 1.189 107 W CB 0.262 29.690 29.460 -0.054 0.000 1.412 107 W HN 0.640 nan 8.180 nan 0.000 0.567 108 D N -0.331 120.154 120.400 0.141 0.000 2.983 108 D HA -0.271 4.370 4.640 0.001 0.000 0.225 108 D C -0.126 176.233 176.300 0.097 0.000 1.174 108 D CA 1.840 55.906 54.000 0.110 0.000 0.831 108 D CB -1.017 39.879 40.800 0.160 0.000 1.104 108 D HN 0.722 nan 8.370 nan 0.000 0.421 109 E N 0.711 120.889 120.200 -0.036 0.000 2.052 109 E HA 0.161 4.511 4.350 0.001 0.000 0.283 109 E C 0.388 176.882 176.600 -0.176 0.000 1.071 109 E CA -0.593 55.733 56.400 -0.123 0.000 0.851 109 E CB 0.613 30.161 29.700 -0.253 0.000 1.066 109 E HN 0.133 nan 8.360 nan 0.000 0.396 110 R N 2.972 123.328 120.500 -0.240 0.000 2.543 110 R HA 0.417 4.758 4.340 0.001 0.000 0.277 110 R C -1.240 174.765 176.300 -0.492 0.000 1.074 110 R CA 0.203 55.920 56.100 -0.639 0.000 1.076 110 R CB 0.781 30.763 30.300 -0.530 0.000 0.993 110 R HN 0.489 nan 8.270 nan 0.000 0.459 111 A N 3.594 125.968 122.820 -0.743 0.000 2.594 111 A HA 0.473 4.794 4.320 0.001 0.000 0.295 111 A C -1.157 175.929 177.584 -0.830 0.000 1.071 111 A CA -0.735 50.941 52.037 -0.602 0.000 0.685 111 A CB 1.011 19.677 19.000 -0.557 0.000 1.285 111 A HN 0.747 nan 8.150 nan 0.000 0.405 112 F N 0.133 119.870 119.950 -0.355 0.000 2.682 112 F HA 0.177 4.705 4.527 0.001 0.000 0.308 112 F C 0.013 175.828 175.800 0.024 0.000 1.093 112 F CA -0.286 57.633 58.000 -0.135 0.000 1.244 112 F CB 0.439 39.392 39.000 -0.078 0.000 1.052 112 F HN 0.575 nan 8.300 nan 0.000 0.573 113 D N 1.895 122.391 120.400 0.159 0.000 2.581 113 D HA 0.171 4.812 4.640 0.001 0.000 0.238 113 D C 0.441 176.905 176.300 0.273 0.000 1.145 113 D CA 0.372 54.493 54.000 0.202 0.000 0.866 113 D CB 0.586 41.500 40.800 0.189 0.000 1.151 113 D HN 0.196 nan 8.370 nan 0.000 0.500 114 A N 2.510 125.426 122.820 0.160 0.000 2.445 114 A HA 0.612 4.932 4.320 0.001 0.000 0.242 114 A C 0.886 178.532 177.584 0.102 0.000 1.075 114 A CA 0.543 52.655 52.037 0.125 0.000 0.777 114 A CB 0.377 19.406 19.000 0.048 0.000 1.013 114 A HN 0.708 nan 8.150 nan 0.000 0.493 115 G N 0.657 109.506 108.800 0.082 0.000 2.321 115 G HA2 0.290 4.250 3.960 0.001 0.000 0.298 115 G HA3 0.290 4.250 3.960 0.001 0.000 0.298 115 G C -1.307 173.619 174.900 0.044 0.000 1.385 115 G CA -0.779 44.357 45.100 0.061 0.000 0.856 115 G HN 0.851 nan 8.290 nan 0.000 0.584 116 N N 0.540 119.279 118.700 0.066 0.000 2.401 116 N HA 0.236 4.977 4.740 0.001 0.000 0.255 116 N C 1.032 176.423 175.510 -0.199 0.000 1.110 116 N CA -0.396 52.640 53.050 -0.022 0.000 0.949 116 N CB 0.842 39.362 38.487 0.055 0.000 1.110 116 N HN 0.412 nan 8.380 nan 0.000 0.490 117 L N 2.201 123.207 121.223 -0.361 0.000 2.653 117 L HA 0.229 4.570 4.340 0.001 0.000 0.232 117 L C 0.524 177.343 176.870 -0.086 0.000 1.169 117 L CA -0.109 54.461 54.840 -0.451 0.000 0.951 117 L CB 0.056 41.726 42.059 -0.648 0.000 1.181 117 L HN 0.509 nan 8.230 nan 0.000 0.460 118 c N 0.610 119.141 118.600 -0.116 0.000 2.808 118 c HA 0.161 4.732 4.570 0.001 0.000 0.236 118 c C 0.334 174.351 174.090 -0.120 0.000 1.021 118 c CA -0.639 55.639 56.329 -0.084 0.000 0.966 118 c CB -0.503 41.905 42.510 -0.169 0.000 1.763 118 c HN 0.421 nan 8.230 nan 0.000 0.687 119 Q N 2.418 122.198 119.800 -0.034 0.000 2.361 119 Q HA 0.188 4.529 4.340 0.001 0.000 0.276 119 Q C 0.011 175.961 176.000 -0.084 0.000 1.022 119 Q CA 0.847 56.630 55.803 -0.034 0.000 0.898 119 Q CB 1.162 29.947 28.738 0.079 0.000 1.246 119 Q HN 0.596 nan 8.270 nan 0.000 0.410 120 K N 2.698 123.052 120.400 -0.076 0.000 2.126 120 K HA 0.282 4.603 4.320 0.001 0.000 0.257 120 K C -2.396 174.166 176.600 -0.064 0.000 1.007 120 K CA -1.872 54.363 56.287 -0.086 0.000 0.928 120 K CB 0.015 32.472 32.500 -0.072 0.000 1.013 120 K HN 0.304 nan 8.250 nan 0.000 0.473 121 P HA -0.114 nan 4.420 nan 0.000 0.261 121 P C 0.497 177.790 177.300 -0.012 0.000 1.173 121 P CA 1.164 64.244 63.100 -0.032 0.000 0.760 121 P CB 0.395 32.080 31.700 -0.025 0.000 0.783 122 G N 1.487 110.290 108.800 0.004 0.000 2.232 122 G HA2 -0.170 3.791 3.960 0.001 0.000 0.226 122 G HA3 -0.170 3.791 3.960 0.001 0.000 0.226 122 G C 0.177 175.095 174.900 0.029 0.000 0.996 122 G CA -0.407 44.703 45.100 0.016 0.000 0.626 122 G HN 0.486 nan 8.290 nan 0.000 0.509 123 E N 0.854 121.073 120.200 0.031 0.000 2.374 123 E HA 0.611 4.962 4.350 0.001 0.000 0.260 123 E C 0.997 177.662 176.600 0.108 0.000 1.101 123 E CA 0.175 56.614 56.400 0.065 0.000 0.907 123 E CB 1.358 31.100 29.700 0.070 0.000 1.014 123 E HN 0.895 nan 8.360 nan 0.000 0.427 124 I N -2.714 117.932 120.570 0.127 0.000 3.206 124 I HA 0.759 4.930 4.170 0.001 0.000 0.313 124 I C -0.128 176.084 176.117 0.159 0.000 1.103 124 I CA -0.673 60.717 61.300 0.149 0.000 0.985 124 I CB 2.585 40.640 38.000 0.091 0.000 1.240 124 I HN 0.313 nan 8.210 nan 0.000 0.464 125 T N 0.799 115.424 114.554 0.118 0.000 2.831 125 T HA 0.290 4.641 4.350 0.001 0.000 0.333 125 T C -1.642 173.059 174.700 0.002 0.000 1.684 125 T CA -0.772 61.347 62.100 0.032 0.000 1.049 125 T CB 1.666 70.487 68.868 -0.078 0.000 1.518 125 T HN 0.897 nan 8.240 nan 0.000 0.491 126 R N 3.160 123.658 120.500 -0.003 0.000 2.297 126 R HA 0.682 5.022 4.340 0.001 0.000 0.308 126 R C -0.870 175.436 176.300 0.010 0.000 1.029 126 R CA -0.532 55.577 56.100 0.015 0.000 0.929 126 R CB 0.380 30.697 30.300 0.028 0.000 1.046 126 R HN 0.540 nan 8.270 nan 0.000 0.461 127 L N 4.397 125.647 121.223 0.045 0.000 2.313 127 L HA 0.360 4.700 4.340 0.001 0.000 0.283 127 L C 0.915 177.868 176.870 0.139 0.000 1.013 127 L CA -0.519 54.379 54.840 0.097 0.000 0.816 127 L CB 2.115 44.270 42.059 0.160 0.000 1.236 127 L HN 0.870 nan 8.230 nan 0.000 0.419 128 T N -2.708 111.926 114.554 0.134 0.000 3.040 128 T HA 0.182 4.533 4.350 0.001 0.000 0.266 128 T C 0.456 175.218 174.700 0.103 0.000 1.005 128 T CA -0.471 61.699 62.100 0.115 0.000 0.906 128 T CB 0.189 69.100 68.868 0.071 0.000 1.082 128 T HN 0.366 nan 8.240 nan 0.000 0.531 129 E N 2.108 122.376 120.200 0.113 0.000 2.418 129 E HA 0.487 4.837 4.350 0.001 0.000 0.261 129 E C -0.216 176.355 176.600 -0.048 0.000 1.070 129 E CA 0.045 56.395 56.400 -0.083 0.000 0.931 129 E CB 0.491 30.094 29.700 -0.161 0.000 0.954 129 E HN 0.292 nan 8.360 nan 0.000 0.439 130 K N 1.491 121.669 120.400 -0.369 0.000 2.259 130 K HA 0.572 4.893 4.320 0.001 0.000 0.252 130 K C -1.728 174.428 176.600 -0.740 0.000 0.936 130 K CA -0.435 55.714 56.287 -0.230 0.000 0.810 130 K CB 0.660 33.089 32.500 -0.119 0.000 1.143 130 K HN 0.373 nan 8.250 nan 0.000 0.427 131 F N 0.733 120.517 119.950 -0.276 0.000 2.603 131 F HA 0.290 4.817 4.527 0.001 0.000 0.317 131 F C 0.277 176.060 175.800 -0.028 0.000 1.066 131 F CA -0.824 56.959 58.000 -0.362 0.000 0.941 131 F CB 1.582 40.151 39.000 -0.719 0.000 1.291 131 F HN 0.524 nan 8.300 nan 0.000 0.472 132 D N 1.242 121.695 120.400 0.089 0.000 2.406 132 D HA -0.022 4.619 4.640 0.001 0.000 0.234 132 D C -0.455 176.086 176.300 0.401 0.000 1.196 132 D CA 0.439 54.529 54.000 0.150 0.000 0.881 132 D CB 0.590 41.390 40.800 0.000 0.000 1.205 132 D HN 0.349 nan 8.370 nan 0.000 0.453 133 D N 0.711 121.244 120.400 0.221 0.000 2.377 133 D HA 0.346 4.986 4.640 0.001 0.000 0.245 133 D C 0.051 176.355 176.300 0.007 0.000 1.196 133 D CA 0.060 54.150 54.000 0.149 0.000 0.962 133 D CB 0.744 41.578 40.800 0.057 0.000 1.127 133 D HN 0.258 nan 8.370 nan 0.000 0.471 134 I N 1.314 121.748 120.570 -0.227 0.000 2.512 134 I HA 0.288 4.459 4.170 0.001 0.000 0.287 134 I C -0.461 175.222 176.117 -0.722 0.000 1.069 134 I CA -0.539 60.374 61.300 -0.644 0.000 1.056 134 I CB 1.680 39.025 38.000 -1.092 0.000 1.229 134 I HN 0.041 nan 8.210 nan 0.000 0.429 135 I N 5.918 126.040 120.570 -0.746 0.000 2.377 135 I HA 0.439 4.610 4.170 0.001 0.000 0.293 135 I C -0.740 174.832 176.117 -0.908 0.000 0.987 135 I CA -0.390 60.526 61.300 -0.640 0.000 1.185 135 I CB 1.224 39.041 38.000 -0.305 0.000 1.341 135 I HN 0.321 nan 8.210 nan 0.000 0.455 136 F N 4.695 124.118 119.950 -0.879 0.000 2.557 136 F HA 0.588 5.115 4.527 0.001 0.000 0.336 136 F C 0.009 175.331 175.800 -0.796 0.000 1.058 136 F CA -0.767 56.688 58.000 -0.909 0.000 0.988 136 F CB 1.574 39.777 39.000 -1.329 0.000 1.275 136 F HN 0.304 nan 8.300 nan 0.000 0.488 137 K N -0.048 120.164 120.400 -0.313 0.000 2.469 137 K HA 0.834 5.155 4.320 0.001 0.000 0.254 137 K C -2.050 174.480 176.600 -0.116 0.000 0.939 137 K CA -0.886 55.249 56.287 -0.254 0.000 0.812 137 K CB 2.278 34.638 32.500 -0.233 0.000 1.301 137 K HN 0.382 nan 8.250 nan 0.000 0.433 138 V N 1.054 120.936 119.914 -0.053 0.000 2.513 138 V HA 0.622 4.742 4.120 0.001 0.000 0.299 138 V C -0.417 175.718 176.094 0.068 0.000 1.035 138 V CA -0.904 61.433 62.300 0.063 0.000 0.889 138 V CB 1.542 33.445 31.823 0.132 0.000 0.988 138 V HN 0.969 nan 8.190 nan 0.000 0.440 139 A N 5.666 128.570 122.820 0.140 0.000 2.276 139 A HA 0.816 5.137 4.320 0.001 0.000 0.316 139 A C -0.621 177.066 177.584 0.173 0.000 1.229 139 A CA -0.457 51.643 52.037 0.105 0.000 0.851 139 A CB 0.299 19.336 19.000 0.062 0.000 1.165 139 A HN 0.808 nan 8.150 nan 0.000 0.513 140 L N 4.363 125.624 121.223 0.064 0.000 2.307 140 L HA 0.435 4.776 4.340 0.001 0.000 0.282 140 L C -1.932 174.990 176.870 0.087 0.000 1.051 140 L CA -1.985 52.888 54.840 0.055 0.000 0.804 140 L CB 1.521 43.528 42.059 -0.087 0.000 1.197 140 L HN 0.525 nan 8.230 nan 0.000 0.431 141 P HA 0.057 nan 4.420 nan 0.000 0.271 141 P C 0.318 177.662 177.300 0.074 0.000 1.216 141 P CA -0.280 62.920 63.100 0.166 0.000 0.771 141 P CB 1.502 33.376 31.700 0.289 0.000 0.864 142 A N 3.920 126.772 122.820 0.053 0.000 2.032 142 A HA -0.205 4.116 4.320 0.001 0.000 0.221 142 A C 1.458 179.059 177.584 0.028 0.000 1.165 142 A CA 1.952 54.005 52.037 0.027 0.000 0.645 142 A CB -0.965 18.049 19.000 0.023 0.000 0.807 142 A HN 0.668 nan 8.150 nan 0.000 0.453 143 D N -0.921 119.519 120.400 0.067 0.000 2.328 143 D HA 0.090 4.731 4.640 0.001 0.000 0.226 143 D C 0.466 176.719 176.300 -0.079 0.000 1.066 143 D CA -0.378 53.665 54.000 0.072 0.000 0.861 143 D CB -0.524 40.390 40.800 0.190 0.000 0.912 143 D HN 0.311 nan 8.370 nan 0.000 0.521 144 L N 1.926 123.038 121.223 -0.185 0.000 2.534 144 L HA 0.203 4.543 4.340 0.001 0.000 0.271 144 L C -2.342 174.363 176.870 -0.274 0.000 1.178 144 L CA -1.090 53.474 54.840 -0.461 0.000 0.907 144 L CB 0.170 42.058 42.059 -0.284 0.000 1.164 144 L HN -0.257 nan 8.230 nan 0.000 0.482 145 P HA 0.016 nan 4.420 nan 0.000 0.268 145 P C -0.725 176.635 177.300 0.099 0.000 1.208 145 P CA -0.263 62.811 63.100 -0.043 0.000 0.777 145 P CB 0.344 32.038 31.700 -0.010 0.000 0.875 146 L N 1.519 122.791 121.223 0.081 0.000 2.464 146 L HA 0.597 4.938 4.340 0.001 0.000 0.264 146 L C 1.345 178.294 176.870 0.131 0.000 1.199 146 L CA 0.765 55.672 54.840 0.112 0.000 0.818 146 L CB -0.881 41.214 42.059 0.059 0.000 1.102 146 L HN 0.766 nan 8.230 nan 0.000 0.473 147 G N 1.230 110.115 108.800 0.142 0.000 2.343 147 G HA2 -0.067 3.894 3.960 0.001 0.000 0.465 147 G HA3 -0.067 3.894 3.960 0.001 0.000 0.465 147 G C -1.318 173.616 174.900 0.056 0.000 1.282 147 G CA -0.869 44.256 45.100 0.043 0.000 0.996 147 G HN 0.524 nan 8.290 nan 0.000 0.521 148 D N -0.092 120.238 120.400 -0.118 0.000 2.302 148 D HA 0.541 5.182 4.640 0.001 0.000 0.248 148 D C -0.801 175.246 176.300 -0.422 0.000 1.094 148 D CA 0.736 54.637 54.000 -0.165 0.000 0.897 148 D CB 1.268 41.974 40.800 -0.157 0.000 1.200 148 D HN 0.258 nan 8.370 nan 0.000 0.429 149 Y N -0.157 119.816 120.300 -0.545 0.000 2.512 149 Y HA 0.274 4.824 4.550 0.001 0.000 0.348 149 Y C 0.139 175.692 175.900 -0.577 0.000 0.990 149 Y CA -0.828 56.870 58.100 -0.670 0.000 1.033 149 Y CB 2.369 40.085 38.460 -1.241 0.000 1.259 149 Y HN 0.158 nan 8.280 nan 0.000 0.461 150 S N 2.281 117.850 115.700 -0.219 0.000 2.524 150 S HA 0.527 4.998 4.470 0.001 0.000 0.227 150 S C -1.718 172.862 174.600 -0.033 0.000 1.304 150 S CA -0.507 57.618 58.200 -0.126 0.000 1.185 150 S CB -0.132 63.006 63.200 -0.102 0.000 1.104 150 S HN 0.392 nan 8.310 nan 0.000 0.475 151 V N 5.560 125.499 119.914 0.041 0.000 2.432 151 V HA 0.392 4.513 4.120 0.001 0.000 0.275 151 V C 0.290 176.436 176.094 0.086 0.000 1.043 151 V CA -0.598 61.772 62.300 0.117 0.000 0.925 151 V CB 1.170 33.144 31.823 0.252 0.000 0.985 151 V HN 0.648 nan 8.190 nan 0.000 0.466 152 K N 5.643 126.070 120.400 0.045 0.000 2.310 152 K HA 0.474 4.794 4.320 0.001 0.000 0.290 152 K C -0.637 175.958 176.600 -0.009 0.000 1.077 152 K CA -0.006 56.289 56.287 0.014 0.000 0.922 152 K CB 0.647 33.146 32.500 -0.001 0.000 1.057 152 K HN 0.583 nan 8.250 nan 0.000 0.479 153 I N 6.674 127.227 120.570 -0.029 0.000 2.388 153 I HA 0.193 4.364 4.170 0.001 0.000 0.281 153 I C -2.010 174.061 176.117 -0.076 0.000 1.046 153 I CA -2.223 59.019 61.300 -0.098 0.000 1.187 153 I CB 0.902 38.805 38.000 -0.163 0.000 1.351 153 I HN 0.323 nan 8.210 nan 0.000 0.472 154 P HA 0.255 nan 4.420 nan 0.000 0.279 154 P C -1.437 175.806 177.300 -0.095 0.000 1.239 154 P CA 0.067 63.111 63.100 -0.094 0.000 0.789 154 P CB 0.981 32.624 31.700 -0.095 0.000 0.933 155 Y N -1.977 118.195 120.300 -0.213 0.000 2.689 155 Y HA 0.617 5.168 4.550 0.001 0.000 0.333 155 Y C -1.182 174.695 175.900 -0.039 0.000 1.208 155 Y CA -1.070 56.908 58.100 -0.203 0.000 1.055 155 Y CB 0.470 38.734 38.460 -0.327 0.000 1.304 155 Y HN 0.161 nan 8.280 nan 0.000 0.455 156 T N 2.600 117.267 114.554 0.189 0.000 2.824 156 T HA 0.653 5.004 4.350 0.001 0.000 0.280 156 T C -0.702 174.207 174.700 0.348 0.000 0.995 156 T CA -0.419 61.778 62.100 0.162 0.000 1.009 156 T CB 1.032 69.981 68.868 0.136 0.000 0.955 156 T HN 0.897 nan 8.240 nan 0.000 0.452 157 S N 1.321 117.176 115.700 0.258 0.000 2.541 157 S HA 0.951 5.421 4.470 0.001 0.000 0.271 157 S C -0.476 174.262 174.600 0.230 0.000 1.133 157 S CA -0.403 57.967 58.200 0.283 0.000 0.876 157 S CB 2.106 65.298 63.200 -0.013 0.000 1.105 157 S HN 1.257 nan 8.310 nan 0.000 0.470 161 R N 2.740 123.398 120.500 0.263 0.000 2.255 161 R HA 0.317 4.657 4.340 0.001 0.000 0.326 161 R C -0.798 175.499 176.300 -0.004 0.000 0.986 161 R CA -0.489 55.630 56.100 0.031 0.000 0.847 161 R CB 1.255 31.438 30.300 -0.196 0.000 1.111 161 R HN 0.479 nan 8.270 nan 0.000 0.452 162 H N 4.532 123.565 119.070 -0.062 0.000 2.551 162 H HA 0.285 4.842 4.556 0.001 0.000 0.321 162 H C -1.126 174.103 175.328 -0.165 0.000 1.028 162 H CA -0.637 55.378 56.048 -0.055 0.000 1.215 162 H CB 0.587 30.451 29.762 0.169 0.000 1.414 162 H HN 0.409 nan 8.280 nan 0.000 0.480 163 F N 3.516 123.698 119.950 0.386 0.000 2.436 163 F HA 0.629 5.157 4.527 0.001 0.000 0.340 163 F C 0.179 176.084 175.800 0.175 0.000 1.113 163 F CA -0.619 57.539 58.000 0.264 0.000 1.022 163 F CB 1.901 41.088 39.000 0.313 0.000 1.128 163 F HN 0.562 nan 8.300 nan 0.000 0.466 164 A N 0.811 123.627 122.820 -0.007 0.000 2.566 164 A HA 0.574 4.894 4.320 0.001 0.000 0.292 164 A C 0.178 177.267 177.584 -0.825 0.000 1.112 164 A CA -0.369 51.358 52.037 -0.516 0.000 0.707 164 A CB 1.246 19.842 19.000 -0.673 0.000 1.302 164 A HN 0.754 nan 8.150 nan 0.000 0.409 165 S N -0.898 114.062 115.700 -1.234 0.000 2.575 165 S HA 0.332 4.803 4.470 0.001 0.000 0.215 165 S C 0.075 174.584 174.600 -0.151 0.000 0.966 165 S CA 0.622 58.334 58.200 -0.813 0.000 0.911 165 S CB -0.827 61.650 63.200 -1.205 0.000 0.780 165 S HN 1.312 nan 8.310 nan 0.000 0.514 166 Y N -1.284 118.840 120.300 -0.293 0.000 2.562 166 Y HA 0.772 5.323 4.550 0.001 0.000 0.345 166 Y C -0.830 174.567 175.900 -0.840 0.000 1.045 166 Y CA -2.082 55.764 58.100 -0.425 0.000 1.028 166 Y CB 0.444 38.743 38.460 -0.268 0.000 1.297 166 Y HN -0.028 nan 8.280 nan 0.000 0.463 167 L N 2.992 123.649 121.223 -0.944 0.000 2.426 167 L HA 0.584 4.924 4.340 0.001 0.000 0.271 167 L C 1.065 177.772 176.870 -0.271 0.000 1.169 167 L CA 1.530 55.846 54.840 -0.873 0.000 0.836 167 L CB 0.559 42.296 42.059 -0.535 0.000 1.112 167 L HN 1.262 nan 8.230 nan 0.000 0.465 168 G N 2.844 111.527 108.800 -0.195 0.000 2.157 168 G HA2 -0.151 3.810 3.960 0.001 0.000 0.239 168 G HA3 -0.151 3.810 3.960 0.001 0.000 0.239 168 G C 0.407 175.327 174.900 0.032 0.000 0.982 168 G CA 0.140 45.233 45.100 -0.012 0.000 0.650 168 G HN 1.254 nan 8.290 nan 0.000 0.527 169 A N 0.432 123.131 122.820 -0.202 0.000 2.520 169 A HA 0.634 4.955 4.320 0.001 0.000 0.245 169 A C 0.715 178.374 177.584 0.124 0.000 1.072 169 A CA 0.499 52.422 52.037 -0.190 0.000 0.761 169 A CB 0.280 18.831 19.000 -0.748 0.000 1.004 169 A HN 0.447 nan 8.150 nan 0.000 0.499 170 R N 0.989 121.686 120.500 0.328 0.000 2.604 170 R HA 0.650 4.991 4.340 0.001 0.000 0.281 170 R C -1.829 174.703 176.300 0.387 0.000 1.020 170 R CA -0.408 55.885 56.100 0.321 0.000 0.899 170 R CB 1.812 32.204 30.300 0.153 0.000 1.205 170 R HN 0.747 nan 8.270 nan 0.000 0.450 171 F N 0.987 121.020 119.950 0.139 0.000 2.650 171 F HA 0.439 4.967 4.527 0.001 0.000 0.310 171 F C -1.463 174.376 175.800 0.065 0.000 1.112 171 F CA -0.603 57.390 58.000 -0.011 0.000 0.986 171 F CB 1.925 40.712 39.000 -0.356 0.000 1.285 171 F HN 0.277 nan 8.300 nan 0.000 0.440 172 K N 6.866 126.766 120.400 -0.833 0.000 2.541 172 K HA 0.493 4.814 4.320 0.001 0.000 0.250 172 K C -1.008 175.160 176.600 -0.720 0.000 0.950 172 K CA -0.782 55.253 56.287 -0.420 0.000 0.805 172 K CB 2.562 34.901 32.500 -0.268 0.000 1.166 172 K HN 0.554 nan 8.250 nan 0.000 0.430 173 I N 4.097 124.522 120.570 -0.241 0.000 2.752 173 I HA -0.029 4.141 4.170 0.001 0.000 0.289 173 I C -1.974 173.857 176.117 -0.477 0.000 1.197 173 I CA -1.377 59.649 61.300 -0.456 0.000 1.432 173 I CB 0.054 37.554 38.000 -0.832 0.000 1.359 173 I HN 0.228 nan 8.210 nan 0.000 0.571 174 P HA -0.001 nan 4.420 nan 0.000 0.268 174 P C -0.047 177.047 177.300 -0.344 0.000 1.205 174 P CA 0.170 63.032 63.100 -0.398 0.000 0.771 174 P CB 0.325 31.888 31.700 -0.229 0.000 0.858 175 Y N 1.925 122.142 120.300 -0.138 0.000 2.207 175 Y HA -0.320 4.230 4.550 0.002 0.000 0.287 175 Y C 2.265 178.076 175.900 -0.148 0.000 1.156 175 Y CA 1.857 59.834 58.100 -0.204 0.000 1.182 175 Y CB -0.939 37.198 38.460 -0.539 0.000 0.979 175 Y HN 0.474 nan 8.280 nan 0.000 0.521 176 N N -0.056 118.645 118.700 0.003 0.000 2.289 176 N HA -0.136 4.604 4.740 0.001 0.000 0.184 176 N C 1.266 176.746 175.510 -0.050 0.000 1.016 176 N CA 1.514 54.563 53.050 -0.002 0.000 0.872 176 N CB -0.828 37.652 38.487 -0.013 0.000 0.973 176 N HN 0.148 nan 8.380 nan 0.000 0.433 177 V N 0.261 120.083 119.914 -0.153 0.000 2.379 177 V HA 0.050 4.171 4.120 0.001 0.000 0.243 177 V C 2.671 178.546 176.094 -0.366 0.000 1.035 177 V CA 1.423 63.562 62.300 -0.269 0.000 1.035 177 V CB -1.135 30.423 31.823 -0.441 0.000 0.673 177 V HN 0.534 nan 8.190 nan 0.000 0.457 178 A N 1.690 124.257 122.820 -0.422 0.000 1.892 178 A HA -0.298 4.023 4.320 0.001 0.000 0.218 178 A C 2.247 179.745 177.584 -0.145 0.000 1.188 178 A CA 2.508 54.265 52.037 -0.468 0.000 0.631 178 A CB -0.604 18.142 19.000 -0.423 0.000 0.822 178 A HN 0.733 nan 8.150 nan 0.000 0.447 179 K N -0.995 119.480 120.400 0.125 0.000 2.211 179 K HA -0.107 4.214 4.320 0.001 0.000 0.204 179 K C 1.269 177.862 176.600 -0.012 0.000 1.047 179 K CA 1.842 58.202 56.287 0.122 0.000 0.935 179 K CB -0.703 31.965 32.500 0.281 0.000 0.728 179 K HN 0.353 nan 8.250 nan 0.000 0.452 180 T N 1.308 115.829 114.554 -0.055 0.000 3.081 180 T HA 0.174 4.525 4.350 0.001 0.000 0.255 180 T C 0.721 175.372 174.700 -0.081 0.000 1.113 180 T CA -0.147 61.918 62.100 -0.058 0.000 1.082 180 T CB -0.110 68.730 68.868 -0.047 0.000 0.939 180 T HN 0.064 nan 8.240 nan 0.000 0.506 181 L N 2.099 123.231 121.223 -0.150 0.000 2.506 181 L HA 0.150 4.491 4.340 0.001 0.000 0.281 181 L C -2.091 174.743 176.870 -0.060 0.000 1.228 181 L CA -1.726 53.026 54.840 -0.147 0.000 0.850 181 L CB -0.261 41.603 42.059 -0.324 0.000 1.110 181 L HN -0.075 nan 8.230 nan 0.000 0.496 182 P HA 0.024 nan 4.420 nan 0.000 0.265 182 P C -0.956 176.343 177.300 -0.003 0.000 1.193 182 P CA 0.254 63.355 63.100 0.002 0.000 0.765 182 P CB 0.339 32.056 31.700 0.028 0.000 0.823 183 R N 3.271 123.752 120.500 -0.032 0.000 2.522 183 R HA 0.116 4.457 4.340 0.001 0.000 0.290 183 R C 0.597 176.838 176.300 -0.098 0.000 1.216 183 R CA -0.101 55.963 56.100 -0.060 0.000 1.250 183 R CB 0.276 30.535 30.300 -0.068 0.000 1.143 183 R HN 0.551 nan 8.270 nan 0.000 0.553 184 E N 0.470 120.609 120.200 -0.101 0.000 2.435 184 E HA -0.001 4.350 4.350 0.001 0.000 0.195 184 E C 0.162 176.640 176.600 -0.204 0.000 1.029 184 E CA 0.254 56.586 56.400 -0.115 0.000 0.865 184 E CB 0.297 29.958 29.700 -0.064 0.000 0.833 184 E HN 0.391 nan 8.360 nan 0.000 0.510 185 N N 1.433 119.904 118.700 -0.380 0.000 2.493 185 N HA 0.174 4.915 4.740 0.001 0.000 0.275 185 N C -0.263 174.985 175.510 -0.436 0.000 1.186 185 N CA 0.176 52.878 53.050 -0.580 0.000 0.978 185 N CB 1.704 39.367 38.487 -1.373 0.000 1.184 185 N HN 0.074 nan 8.380 nan 0.000 0.487 189 F N 5.584 125.510 119.950 -0.040 0.000 2.421 189 F HA 0.632 5.160 4.527 0.001 0.000 0.358 189 F C -0.689 175.192 175.800 0.135 0.000 1.115 189 F CA -0.567 57.461 58.000 0.048 0.000 1.160 189 F CB 0.510 39.499 39.000 -0.019 0.000 1.123 189 F HN 0.340 nan 8.300 nan 0.000 0.508 190 L N 8.093 129.261 121.223 -0.092 0.000 2.317 190 L HA 0.621 4.962 4.340 0.001 0.000 0.281 190 L C -0.909 175.798 176.870 -0.271 0.000 1.024 190 L CA -0.882 53.826 54.840 -0.220 0.000 0.810 190 L CB 1.332 43.341 42.059 -0.084 0.000 1.240 190 L HN 0.636 nan 8.230 nan 0.000 0.427 191 F N 0.216 120.002 119.950 -0.273 0.000 2.769 191 F HA 0.495 5.023 4.527 0.001 0.000 0.313 191 F C -1.390 174.382 175.800 -0.046 0.000 1.146 191 F CA -1.305 56.562 58.000 -0.221 0.000 0.934 191 F CB 1.456 40.219 39.000 -0.396 0.000 1.283 191 F HN 0.301 nan 8.300 nan 0.000 0.443 192 K N 2.367 122.914 120.400 0.244 0.000 2.339 192 K HA 0.406 4.726 4.320 0.001 0.000 0.264 192 K C -1.222 175.551 176.600 0.289 0.000 0.986 192 K CA -0.729 55.675 56.287 0.195 0.000 0.866 192 K CB 1.096 33.649 32.500 0.088 0.000 1.103 192 K HN 0.782 nan 8.250 nan 0.000 0.441 193 N N 5.226 124.128 118.700 0.337 0.000 2.401 193 N HA 0.072 4.813 4.740 0.001 0.000 0.255 193 N C 0.411 176.000 175.510 0.131 0.000 1.110 193 N CA -0.434 52.751 53.050 0.224 0.000 0.949 193 N CB 0.367 38.975 38.487 0.201 0.000 1.110 193 N HN 0.667 nan 8.380 nan 0.000 0.490 194 I N 0.946 121.566 120.570 0.083 0.000 3.884 194 I HA 0.509 4.680 4.170 0.001 0.000 0.330 194 I C 0.879 177.017 176.117 0.036 0.000 1.451 194 I CA -0.387 60.946 61.300 0.055 0.000 1.165 194 I CB -0.625 37.401 38.000 0.044 0.000 1.097 194 I HN 0.570 nan 8.210 nan 0.000 0.404 195 G N 1.128 109.947 108.800 0.032 0.000 2.464 195 G HA2 0.283 4.244 3.960 0.001 0.000 0.216 195 G HA3 0.283 4.244 3.960 0.001 0.000 0.216 195 G C 0.077 174.982 174.900 0.007 0.000 1.186 195 G CA -0.124 44.986 45.100 0.018 0.000 1.010 195 G HN 1.600 nan 8.290 nan 0.000 0.585 196 G N 0.000 108.803 108.800 0.006 0.000 5.446 196 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 196 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 196 G CA 0.000 45.100 45.100 0.001 0.000 0.502 196 G HN 0.000 nan 8.290 nan 0.000 0.925