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 1j8h_1_B DATA FIRST_RESID 3 DATA SEQUENCE TRPRFLEQVK HEcHFFNGTE RVRFLDRYFY HQEEYVRFDS DVGEYRAVTE DATA SEQUENCE LGRPDAEYWN SQKDLLEQKR AAVDTYcRHN YGVGESFTVQ RRVYPEVTVY DATA SEQUENCE PAXXXXXXXX NLLVcSVNGF YPGSIEVRWF RNGQEEKTGV VSTGLIQNGD DATA SEQUENCE WTFQTLVMLE TVPRSGEVYT cQVEHPSVTS PLTVEWRA 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.689 174.700 -0.019 0.000 1.109 3 T CA 0.000 62.091 62.100 -0.016 0.000 1.349 3 T CB 0.000 68.857 68.868 -0.018 0.000 0.612 4 R N 0.492 120.988 120.500 -0.007 0.000 2.738 4 R HA 0.508 4.848 4.340 -0.000 0.000 0.268 4 R C -2.699 173.576 176.300 -0.042 0.000 1.062 4 R CA -1.205 54.897 56.100 0.002 0.000 1.158 4 R CB -1.047 29.276 30.300 0.037 0.000 1.046 4 R HN 0.261 nan 8.270 nan 0.000 0.493 5 P HA 0.037 nan 4.420 nan 0.000 0.267 5 P C -0.695 176.365 177.300 -0.400 0.000 1.200 5 P CA 0.084 63.036 63.100 -0.246 0.000 0.772 5 P CB 0.524 32.111 31.700 -0.189 0.000 0.855 6 R N 1.712 121.841 120.500 -0.618 0.000 2.778 6 R HA 0.614 4.954 4.340 -0.000 0.000 0.277 6 R C -0.817 174.963 176.300 -0.866 0.000 0.977 6 R CA -0.573 55.234 56.100 -0.490 0.000 0.950 6 R CB 1.033 31.186 30.300 -0.244 0.000 1.165 6 R HN 0.415 nan 8.270 nan 0.000 0.474 7 F N 1.461 121.475 119.950 0.107 0.000 2.536 7 F HA 0.411 4.938 4.527 -0.000 0.000 0.322 7 F C -0.313 175.607 175.800 0.201 0.000 1.144 7 F CA -0.976 57.178 58.000 0.257 0.000 0.924 7 F CB 1.635 40.804 39.000 0.282 0.000 1.181 7 F HN 0.156 nan 8.300 nan 0.000 0.438 8 L N 3.133 124.570 121.223 0.356 0.000 2.341 8 L HA 0.715 5.055 4.340 -0.000 0.000 0.278 8 L C -0.892 176.110 176.870 0.221 0.000 1.005 8 L CA -0.418 54.564 54.840 0.237 0.000 0.818 8 L CB 1.669 43.823 42.059 0.158 0.000 1.259 8 L HN 0.613 nan 8.230 nan 0.000 0.418 9 E N 3.211 123.557 120.200 0.244 0.000 2.210 9 E HA 0.575 4.925 4.350 -0.000 0.000 0.266 9 E C -1.631 175.112 176.600 0.237 0.000 0.883 9 E CA -0.308 56.275 56.400 0.304 0.000 0.761 9 E CB 1.440 31.326 29.700 0.310 0.000 1.156 9 E HN 0.646 nan 8.360 nan 0.000 0.412 10 Q N 1.593 121.563 119.800 0.282 0.000 2.421 10 Q HA 0.725 5.065 4.340 -0.000 0.000 0.280 10 Q C -1.353 174.794 176.000 0.245 0.000 1.085 10 Q CA -1.291 54.627 55.803 0.190 0.000 0.807 10 Q CB 2.731 31.501 28.738 0.053 0.000 1.405 10 Q HN 0.370 nan 8.270 nan 0.000 0.419 11 V N 1.285 121.239 119.914 0.066 0.000 2.808 11 V HA 0.489 4.609 4.120 -0.000 0.000 0.308 11 V C -1.100 174.856 176.094 -0.229 0.000 1.099 11 V CA -0.842 61.350 62.300 -0.180 0.000 0.920 11 V CB 2.288 33.881 31.823 -0.383 0.000 1.014 11 V HN 0.619 nan 8.190 nan 0.000 0.425 12 K N 3.392 123.633 120.400 -0.266 0.000 2.545 12 K HA 0.540 4.860 4.320 -0.000 0.000 0.252 12 K C -1.363 175.059 176.600 -0.296 0.000 0.948 12 K CA -0.746 55.433 56.287 -0.180 0.000 0.827 12 K CB 1.394 33.952 32.500 0.096 0.000 1.128 12 K HN 0.763 nan 8.250 nan 0.000 0.429 13 H N 2.803 121.927 119.070 0.090 0.000 2.597 13 H HA 0.221 4.777 4.556 -0.000 0.000 0.303 13 H C -0.579 174.915 175.328 0.275 0.000 1.057 13 H CA -0.336 55.801 56.048 0.148 0.000 1.261 13 H CB 1.039 30.955 29.762 0.256 0.000 1.397 13 H HN 0.531 nan 8.280 nan 0.000 0.461 14 E N 2.071 122.414 120.200 0.239 0.000 2.195 14 E HA 0.409 4.758 4.350 -0.000 0.000 0.271 14 E C -0.692 176.138 176.600 0.383 0.000 0.923 14 E CA -0.756 55.827 56.400 0.304 0.000 0.790 14 E CB 1.912 31.783 29.700 0.285 0.000 1.155 14 E HN 0.419 nan 8.360 nan 0.000 0.402 15 c N 2.609 121.417 118.600 0.348 0.000 2.316 15 c HA 0.294 4.864 4.570 -0.000 0.000 0.324 15 c C -0.371 173.691 174.090 -0.047 0.000 1.226 15 c CA -0.628 55.770 56.329 0.114 0.000 1.450 15 c CB -0.406 42.074 42.510 -0.050 0.000 2.123 15 c HN 0.694 nan 8.230 nan 0.000 0.454 16 H N 2.635 121.541 119.070 -0.274 0.000 2.556 16 H HA 0.368 4.924 4.556 -0.000 0.000 0.310 16 H C -0.863 174.191 175.328 -0.457 0.000 1.057 16 H CA -0.166 55.725 56.048 -0.261 0.000 1.264 16 H CB 0.911 30.660 29.762 -0.022 0.000 1.404 16 H HN 0.494 nan 8.280 nan 0.000 0.462 17 F N 3.120 122.938 119.950 -0.220 0.000 2.421 17 F HA 0.344 4.871 4.527 -0.000 0.000 0.337 17 F C -0.358 175.141 175.800 -0.500 0.000 1.105 17 F CA -0.809 57.080 58.000 -0.185 0.000 1.049 17 F CB 0.860 39.828 39.000 -0.053 0.000 1.139 17 F HN 0.341 nan 8.300 nan 0.000 0.479 18 F N 1.656 121.725 119.950 0.198 0.000 2.518 18 F HA 0.332 4.859 4.527 -0.000 0.000 0.323 18 F C 0.257 176.106 175.800 0.080 0.000 1.129 18 F CA -1.471 56.603 58.000 0.122 0.000 0.920 18 F CB 1.368 40.418 39.000 0.083 0.000 1.160 18 F HN 0.578 nan 8.300 nan 0.000 0.440 19 N N 2.554 121.373 118.700 0.199 0.000 2.696 19 N HA -0.170 4.570 4.740 -0.000 0.000 0.256 19 N C 0.459 176.006 175.510 0.062 0.000 1.031 19 N CA 1.347 54.466 53.050 0.116 0.000 0.730 19 N CB -0.754 37.798 38.487 0.109 0.000 0.894 19 N HN 1.330 nan 8.380 nan 0.000 0.544 20 G N 0.472 109.288 108.800 0.027 0.000 2.536 20 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.280 20 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.280 20 G C 0.628 175.380 174.900 -0.247 0.000 1.152 20 G CA 1.505 46.520 45.100 -0.141 0.000 0.970 20 G HN 1.541 nan 8.290 nan 0.000 0.549 21 T N -1.787 112.620 114.554 -0.245 0.000 3.174 21 T HA 0.515 4.865 4.350 -0.000 0.000 0.269 21 T C 1.332 176.037 174.700 0.009 0.000 1.017 21 T CA 1.109 63.146 62.100 -0.105 0.000 0.899 21 T CB 1.099 69.861 68.868 -0.178 0.000 1.077 21 T HN 0.602 nan 8.240 nan 0.000 0.552 22 E N 1.637 121.853 120.200 0.027 0.000 2.106 22 E HA -0.065 4.285 4.350 -0.000 0.000 0.192 22 E C 0.934 177.574 176.600 0.068 0.000 0.984 22 E CA 0.549 56.974 56.400 0.042 0.000 0.806 22 E CB 0.289 30.015 29.700 0.044 0.000 0.750 22 E HN 0.520 nan 8.360 nan 0.000 0.458 23 R N -0.096 120.480 120.500 0.128 0.000 2.532 23 R HA 0.408 4.747 4.340 -0.000 0.000 0.297 23 R C -1.836 174.612 176.300 0.246 0.000 0.984 23 R CA -0.419 55.767 56.100 0.142 0.000 0.884 23 R CB 1.840 32.202 30.300 0.103 0.000 1.182 23 R HN -0.130 nan 8.270 nan 0.000 0.442 24 V N 4.442 124.449 119.914 0.155 0.000 2.686 24 V HA 0.539 4.659 4.120 -0.000 0.000 0.306 24 V C -0.707 175.449 176.094 0.104 0.000 1.065 24 V CA -0.865 61.495 62.300 0.100 0.000 0.894 24 V CB 2.017 33.833 31.823 -0.012 0.000 1.004 24 V HN 0.743 nan 8.190 nan 0.000 0.424 25 R N 3.221 123.801 120.500 0.134 0.000 2.534 25 R HA 0.630 4.970 4.340 -0.000 0.000 0.301 25 R C -2.050 174.327 176.300 0.129 0.000 0.961 25 R CA -0.503 55.662 56.100 0.108 0.000 0.871 25 R CB 1.794 32.150 30.300 0.092 0.000 1.170 25 R HN 0.602 nan 8.270 nan 0.000 0.446 26 F N 5.499 125.455 119.950 0.010 0.000 2.495 26 F HA 0.531 5.058 4.527 -0.000 0.000 0.327 26 F C -1.646 174.214 175.800 0.099 0.000 1.103 26 F CA -0.831 57.222 58.000 0.089 0.000 0.949 26 F CB 1.144 40.248 39.000 0.174 0.000 1.142 26 F HN 0.327 nan 8.300 nan 0.000 0.457 27 L N 5.107 125.874 121.223 -0.761 0.000 2.410 27 L HA 0.361 4.701 4.340 -0.000 0.000 0.270 27 L C -1.525 174.875 176.870 -0.783 0.000 0.983 27 L CA -0.791 53.667 54.840 -0.637 0.000 0.822 27 L CB 2.083 43.962 42.059 -0.300 0.000 1.285 27 L HN 0.509 nan 8.230 nan 0.000 0.409 28 D N 2.428 122.536 120.400 -0.487 0.000 2.472 28 D HA 0.371 5.010 4.640 -0.000 0.000 0.234 28 D C -0.529 175.780 176.300 0.014 0.000 1.088 28 D CA -0.339 53.575 54.000 -0.143 0.000 0.882 28 D CB 0.785 41.676 40.800 0.150 0.000 1.037 28 D HN 0.260 nan 8.370 nan 0.000 0.520 29 R N 2.297 122.680 120.500 -0.196 0.000 2.460 29 R HA 0.517 4.857 4.340 -0.000 0.000 0.303 29 R C -0.999 174.951 176.300 -0.584 0.000 0.968 29 R CA -0.525 55.410 56.100 -0.274 0.000 0.889 29 R CB 1.138 31.320 30.300 -0.196 0.000 1.123 29 R HN 0.365 nan 8.270 nan 0.000 0.455 30 Y N 2.669 122.598 120.300 -0.617 0.000 2.376 30 Y HA 0.470 5.020 4.550 -0.000 0.000 0.340 30 Y C -0.670 174.664 175.900 -0.943 0.000 0.965 30 Y CA -0.634 57.129 58.100 -0.562 0.000 1.078 30 Y CB 1.387 39.564 38.460 -0.472 0.000 1.193 30 Y HN 0.403 nan 8.280 nan 0.000 0.452 31 F N 2.356 122.304 119.950 -0.003 0.000 2.540 31 F HA 0.352 4.879 4.527 -0.000 0.000 0.317 31 F C -1.036 175.064 175.800 0.499 0.000 1.104 31 F CA -1.221 56.893 58.000 0.189 0.000 0.913 31 F CB 1.451 40.514 39.000 0.105 0.000 1.170 31 F HN 0.344 nan 8.300 nan 0.000 0.450 32 Y N 4.647 125.307 120.300 0.600 0.000 2.402 32 Y HA 0.450 4.999 4.550 -0.000 0.000 0.332 32 Y C 0.469 176.463 175.900 0.155 0.000 0.960 32 Y CA -0.597 57.645 58.100 0.236 0.000 1.228 32 Y CB -0.460 37.982 38.460 -0.030 0.000 1.120 32 Y HN 0.737 nan 8.280 nan 0.000 0.491 33 H N 1.682 120.657 119.070 -0.157 0.000 1.457 33 H HA -0.318 4.238 4.556 -0.000 0.000 0.090 33 H C 0.737 176.066 175.328 0.002 0.000 0.623 33 H CA 1.530 57.468 56.048 -0.184 0.000 1.900 33 H CB -0.883 28.694 29.762 -0.309 0.000 2.256 33 H HN 0.691 nan 8.280 nan 0.000 0.961 34 Q N 2.053 121.973 119.800 0.199 0.000 2.189 34 Q HA 0.129 4.469 4.340 -0.000 0.000 0.223 34 Q C -0.115 176.033 176.000 0.245 0.000 0.828 34 Q CA 0.095 55.980 55.803 0.137 0.000 0.967 34 Q CB 0.897 29.676 28.738 0.067 0.000 1.139 34 Q HN 0.446 nan 8.270 nan 0.000 0.497 35 E N 1.410 121.809 120.200 0.332 0.000 2.133 35 E HA 0.102 4.452 4.350 -0.000 0.000 0.274 35 E C -1.134 175.732 176.600 0.443 0.000 0.930 35 E CA -0.252 56.364 56.400 0.358 0.000 0.770 35 E CB 1.100 30.972 29.700 0.286 0.000 1.104 35 E HN 0.138 nan 8.360 nan 0.000 0.403 36 E N 4.290 124.688 120.200 0.329 0.000 2.290 36 E HA -0.030 4.320 4.350 -0.000 0.000 0.277 36 E C -0.349 176.241 176.600 -0.015 0.000 1.035 36 E CA -0.070 56.238 56.400 -0.153 0.000 0.873 36 E CB 0.398 29.921 29.700 -0.294 0.000 1.029 36 E HN 0.675 nan 8.360 nan 0.000 0.419 37 Y N 2.775 123.046 120.300 -0.047 0.000 2.444 37 Y HA 0.449 4.999 4.550 -0.000 0.000 0.252 37 Y C -0.103 175.798 175.900 0.002 0.000 1.091 37 Y CA -0.471 57.632 58.100 0.005 0.000 1.276 37 Y CB 0.656 39.133 38.460 0.028 0.000 1.170 37 Y HN 0.206 nan 8.280 nan 0.000 0.517 38 V N 2.163 121.918 119.914 -0.264 0.000 3.048 38 V HA 0.685 4.805 4.120 -0.000 0.000 0.303 38 V C -1.542 174.599 176.094 0.078 0.000 1.214 38 V CA -0.938 61.350 62.300 -0.019 0.000 0.984 38 V CB 2.449 34.298 31.823 0.043 0.000 1.054 38 V HN 0.549 nan 8.190 nan 0.000 0.430 39 R N 4.172 124.801 120.500 0.215 0.000 2.710 39 R HA 0.636 4.975 4.340 -0.000 0.000 0.270 39 R C -2.335 174.056 176.300 0.152 0.000 1.021 39 R CA -0.708 55.520 56.100 0.213 0.000 0.889 39 R CB 1.719 32.013 30.300 -0.011 0.000 1.243 39 R HN 0.639 nan 8.270 nan 0.000 0.464 40 F N 2.227 122.018 119.950 -0.265 0.000 2.449 40 F HA 0.427 4.954 4.527 -0.000 0.000 0.342 40 F C -1.111 174.472 175.800 -0.361 0.000 1.127 40 F CA -0.659 56.968 58.000 -0.622 0.000 0.975 40 F CB 1.756 39.988 39.000 -1.280 0.000 1.146 40 F HN 0.631 nan 8.300 nan 0.000 0.444 41 D N 3.537 123.436 120.400 -0.834 0.000 2.381 41 D HA 0.137 4.777 4.640 -0.000 0.000 0.235 41 D C 0.815 176.653 176.300 -0.770 0.000 1.068 41 D CA -0.088 53.568 54.000 -0.574 0.000 0.832 41 D CB 2.009 42.591 40.800 -0.363 0.000 1.101 41 D HN 0.628 nan 8.370 nan 0.000 0.515 42 S N 2.542 118.014 115.700 -0.380 0.000 2.465 42 S HA -0.159 4.311 4.470 -0.000 0.000 0.241 42 S C 0.918 175.417 174.600 -0.168 0.000 1.000 42 S CA 0.731 58.838 58.200 -0.155 0.000 0.964 42 S CB 0.118 63.448 63.200 0.216 0.000 0.763 42 S HN 0.431 nan 8.310 nan 0.000 0.512 43 D N 0.681 120.965 120.400 -0.193 0.000 2.348 43 D HA 0.169 4.809 4.640 -0.000 0.000 0.211 43 D C 1.684 177.883 176.300 -0.169 0.000 0.998 43 D CA 0.303 54.218 54.000 -0.143 0.000 0.873 43 D CB 0.361 41.087 40.800 -0.124 0.000 0.925 43 D HN 0.389 nan 8.370 nan 0.000 0.524 44 V N -0.576 119.179 119.914 -0.265 0.000 2.672 44 V HA 0.232 4.352 4.120 -0.000 0.000 0.242 44 V C 1.953 177.911 176.094 -0.227 0.000 1.059 44 V CA 1.231 63.388 62.300 -0.237 0.000 1.081 44 V CB 0.275 31.934 31.823 -0.273 0.000 0.752 44 V HN 0.327 nan 8.190 nan 0.000 0.472 45 G N 0.939 109.515 108.800 -0.374 0.000 2.232 45 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.226 45 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.226 45 G C 0.115 175.013 174.900 -0.003 0.000 0.996 45 G CA 0.288 45.291 45.100 -0.162 0.000 0.626 45 G HN 0.705 nan 8.290 nan 0.000 0.509 46 E N -1.021 119.091 120.200 -0.147 0.000 2.430 46 E HA 0.649 4.999 4.350 -0.000 0.000 0.279 46 E C -0.963 175.684 176.600 0.078 0.000 1.003 46 E CA -1.400 55.095 56.400 0.158 0.000 0.801 46 E CB 0.856 30.655 29.700 0.164 0.000 1.313 46 E HN 0.138 nan 8.360 nan 0.000 0.459 47 Y N 0.577 121.077 120.300 0.334 0.000 2.397 47 Y HA 0.306 4.856 4.550 -0.000 0.000 0.335 47 Y C 0.514 176.493 175.900 0.132 0.000 1.213 47 Y CA 0.071 58.340 58.100 0.281 0.000 1.391 47 Y CB 0.773 39.471 38.460 0.397 0.000 1.293 47 Y HN 0.171 nan 8.280 nan 0.000 0.557 48 R N 1.325 121.963 120.500 0.230 0.000 2.673 48 R HA 0.601 4.941 4.340 -0.000 0.000 0.281 48 R C -0.995 175.373 176.300 0.114 0.000 0.991 48 R CA -1.252 54.920 56.100 0.120 0.000 0.896 48 R CB 1.818 32.139 30.300 0.036 0.000 1.201 48 R HN 0.737 nan 8.270 nan 0.000 0.457 49 A N 1.822 124.690 122.820 0.079 0.000 2.440 49 A HA 0.285 4.605 4.320 -0.000 0.000 0.251 49 A C 1.024 178.640 177.584 0.053 0.000 1.089 49 A CA -0.329 51.748 52.037 0.066 0.000 0.779 49 A CB 0.458 19.485 19.000 0.044 0.000 1.022 49 A HN 0.486 nan 8.150 nan 0.000 0.492 50 V N 1.914 121.861 119.914 0.055 0.000 2.685 50 V HA 0.059 4.179 4.120 -0.000 0.000 0.244 50 V C 1.323 177.453 176.094 0.060 0.000 1.054 50 V CA 1.929 64.253 62.300 0.040 0.000 1.076 50 V CB -0.543 31.287 31.823 0.011 0.000 0.725 50 V HN 1.062 nan 8.190 nan 0.000 0.467 51 T N -3.699 110.908 114.554 0.088 0.000 2.901 51 T HA 0.432 4.782 4.350 -0.000 0.000 0.293 51 T C 0.490 175.230 174.700 0.066 0.000 1.084 51 T CA -0.302 61.848 62.100 0.083 0.000 1.008 51 T CB 2.437 71.374 68.868 0.114 0.000 1.170 51 T HN -0.052 nan 8.240 nan 0.000 0.509 52 E N 0.074 120.298 120.200 0.039 0.000 2.219 52 E HA -0.114 4.236 4.350 -0.000 0.000 0.198 52 E C 1.638 178.232 176.600 -0.010 0.000 0.998 52 E CA 1.116 57.523 56.400 0.012 0.000 0.818 52 E CB -0.567 29.135 29.700 0.003 0.000 0.741 52 E HN 0.613 nan 8.360 nan 0.000 0.477 53 L N -0.715 120.504 121.223 -0.007 0.000 2.131 53 L HA -0.005 4.335 4.340 -0.000 0.000 0.210 53 L C 1.967 178.780 176.870 -0.095 0.000 1.092 53 L CA 2.113 56.902 54.840 -0.085 0.000 0.759 53 L CB -0.589 41.401 42.059 -0.115 0.000 0.903 53 L HN 0.232 nan 8.230 nan 0.000 0.435 54 G N -1.808 107.028 108.800 0.061 0.000 3.042 54 G HA2 -0.087 3.872 3.960 -0.000 0.000 0.212 54 G HA3 -0.087 3.872 3.960 -0.000 0.000 0.212 54 G C 1.612 176.507 174.900 -0.009 0.000 1.166 54 G CA 0.205 45.388 45.100 0.139 0.000 0.767 54 G HN 0.324 nan 8.290 nan 0.000 0.546 55 R N 0.872 121.353 120.500 -0.033 0.000 2.083 55 R HA -0.088 4.251 4.340 -0.000 0.000 0.237 55 R C -0.268 175.969 176.300 -0.105 0.000 1.137 55 R CA 1.629 57.699 56.100 -0.049 0.000 0.951 55 R CB -0.723 29.554 30.300 -0.039 0.000 0.851 55 R HN 0.251 nan 8.270 nan 0.000 0.434 56 P HA -0.176 nan 4.420 nan 0.000 0.216 56 P C 0.297 177.427 177.300 -0.283 0.000 1.157 56 P CA 1.683 64.665 63.100 -0.197 0.000 0.880 56 P CB -0.101 31.463 31.700 -0.227 0.000 0.791 57 D N -0.862 119.285 120.400 -0.422 0.000 2.144 57 D HA -0.096 4.544 4.640 -0.000 0.000 0.200 57 D C 1.954 177.809 176.300 -0.741 0.000 0.978 57 D CA 1.404 54.873 54.000 -0.885 0.000 0.833 57 D CB -0.592 39.497 40.800 -1.184 0.000 0.961 57 D HN 0.109 nan 8.370 nan 0.000 0.470 58 A N 1.645 124.287 122.820 -0.296 0.000 1.858 58 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 58 A C 2.110 179.698 177.584 0.007 0.000 1.190 58 A CA 1.380 53.401 52.037 -0.027 0.000 0.617 58 A CB -0.550 18.487 19.000 0.062 0.000 0.827 58 A HN 0.176 nan 8.150 nan 0.000 0.443 59 E N -1.604 118.580 120.200 -0.027 0.000 2.077 59 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 59 E C 1.941 178.571 176.600 0.051 0.000 0.989 59 E CA 1.492 57.902 56.400 0.016 0.000 0.800 59 E CB -0.359 29.339 29.700 -0.004 0.000 0.746 59 E HN 0.763 nan 8.360 nan 0.000 0.452 60 Y N 0.774 120.967 120.300 -0.178 0.000 2.089 60 Y HA -0.231 4.319 4.550 -0.000 0.000 0.282 60 Y C 1.865 177.754 175.900 -0.019 0.000 1.139 60 Y CA 1.406 59.406 58.100 -0.167 0.000 1.123 60 Y CB -0.500 37.753 38.460 -0.344 0.000 0.980 60 Y HN 0.086 nan 8.280 nan 0.000 0.493 61 W N 0.785 121.912 121.300 -0.288 0.000 2.388 61 W HA -0.153 4.507 4.660 -0.000 0.000 0.294 61 W C 2.022 178.446 176.519 -0.158 0.000 1.212 61 W CA 1.201 58.298 57.345 -0.414 0.000 1.271 61 W CB -1.478 27.644 29.460 -0.563 0.000 1.126 61 W HN 0.198 nan 8.180 nan 0.000 0.535 62 N N 0.233 119.054 118.700 0.201 0.000 2.453 62 N HA -0.128 4.612 4.740 -0.000 0.000 0.183 62 N C 1.689 177.264 175.510 0.107 0.000 1.041 62 N CA 1.589 54.755 53.050 0.193 0.000 0.900 62 N CB -0.632 37.968 38.487 0.189 0.000 0.961 62 N HN 0.114 nan 8.380 nan 0.000 0.443 63 S N -0.617 115.122 115.700 0.065 0.000 2.603 63 S HA 0.078 4.547 4.470 -0.000 0.000 0.220 63 S C 0.398 175.012 174.600 0.023 0.000 0.967 63 S CA -0.121 58.107 58.200 0.046 0.000 0.920 63 S CB -0.033 63.200 63.200 0.055 0.000 0.773 63 S HN 0.192 nan 8.310 nan 0.000 0.529 64 Q N 1.134 120.938 119.800 0.007 0.000 2.413 64 Q HA 0.363 4.703 4.340 -0.000 0.000 0.258 64 Q C 0.487 176.489 176.000 0.003 0.000 1.037 64 Q CA -0.483 55.312 55.803 -0.015 0.000 0.764 64 Q CB 1.732 30.427 28.738 -0.072 0.000 1.217 64 Q HN 0.327 nan 8.270 nan 0.000 0.490 65 K N 2.485 122.892 120.400 0.011 0.000 2.059 65 K HA -0.266 4.054 4.320 -0.000 0.000 0.212 65 K C 0.631 177.231 176.600 0.000 0.000 1.050 65 K CA 1.957 58.253 56.287 0.015 0.000 0.927 65 K CB 0.278 32.786 32.500 0.013 0.000 0.714 65 K HN 0.566 nan 8.250 nan 0.000 0.447 66 D N 0.760 121.151 120.400 -0.016 0.000 2.178 66 D HA -0.162 4.478 4.640 -0.000 0.000 0.201 66 D C 1.917 178.185 176.300 -0.053 0.000 0.980 66 D CA 0.729 54.710 54.000 -0.032 0.000 0.842 66 D CB -0.047 40.732 40.800 -0.035 0.000 0.948 66 D HN 0.275 nan 8.370 nan 0.000 0.472 67 L N 0.378 121.565 121.223 -0.060 0.000 2.005 67 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 67 L C 2.368 179.193 176.870 -0.075 0.000 1.072 67 L CA 0.922 55.705 54.840 -0.095 0.000 0.744 67 L CB -0.137 41.852 42.059 -0.117 0.000 0.895 67 L HN -0.008 nan 8.230 nan 0.000 0.433 68 L N -0.446 120.775 121.223 -0.004 0.000 2.131 68 L HA -0.237 4.102 4.340 -0.000 0.000 0.210 68 L C 2.499 179.357 176.870 -0.020 0.000 1.092 68 L CA 1.405 56.260 54.840 0.026 0.000 0.759 68 L CB -0.627 41.506 42.059 0.125 0.000 0.903 68 L HN 0.430 nan 8.230 nan 0.000 0.435 69 E N -0.000 120.187 120.200 -0.021 0.000 2.051 69 E HA -0.282 4.068 4.350 -0.000 0.000 0.192 69 E C 2.284 178.845 176.600 -0.066 0.000 0.991 69 E CA 1.146 57.532 56.400 -0.024 0.000 0.799 69 E CB 0.004 29.691 29.700 -0.021 0.000 0.748 69 E HN 0.351 nan 8.360 nan 0.000 0.449 70 Q N 0.528 120.267 119.800 -0.103 0.000 2.079 70 Q HA -0.181 4.159 4.340 -0.000 0.000 0.200 70 Q C 1.848 177.721 176.000 -0.211 0.000 0.974 70 Q CA 1.309 57.026 55.803 -0.142 0.000 0.840 70 Q CB 0.071 28.719 28.738 -0.149 0.000 0.898 70 Q HN 0.110 nan 8.270 nan 0.000 0.430 71 K N 0.511 120.737 120.400 -0.289 0.000 2.103 71 K HA -0.060 4.260 4.320 -0.000 0.000 0.204 71 K C 2.166 178.583 176.600 -0.305 0.000 1.052 71 K CA 0.811 56.809 56.287 -0.482 0.000 0.945 71 K CB -0.252 31.637 32.500 -1.017 0.000 0.722 71 K HN 0.238 nan 8.250 nan 0.000 0.443 72 R N 0.401 120.840 120.500 -0.101 0.000 2.193 72 R HA -0.019 4.321 4.340 -0.000 0.000 0.229 72 R C 1.646 177.973 176.300 0.046 0.000 1.110 72 R CA 1.058 57.240 56.100 0.137 0.000 0.988 72 R CB -0.079 30.305 30.300 0.140 0.000 0.871 72 R HN 0.096 nan 8.270 nan 0.000 0.458 73 A N -0.063 122.727 122.820 -0.050 0.000 2.423 73 A HA 0.344 4.663 4.320 -0.000 0.000 0.246 73 A C 1.760 179.273 177.584 -0.118 0.000 1.278 73 A CA 0.373 52.376 52.037 -0.058 0.000 0.903 73 A CB 0.153 19.119 19.000 -0.056 0.000 0.997 73 A HN 0.284 nan 8.150 nan 0.000 0.510 74 A N 0.241 122.919 122.820 -0.237 0.000 1.968 74 A HA 0.028 4.347 4.320 -0.000 0.000 0.217 74 A C 2.156 179.584 177.584 -0.260 0.000 1.169 74 A CA 1.653 53.428 52.037 -0.437 0.000 0.638 74 A CB -1.018 17.268 19.000 -1.190 0.000 0.812 74 A HN 1.138 nan 8.150 nan 0.000 0.446 75 V N -1.941 117.898 119.914 -0.125 0.000 2.568 75 V HA -0.245 3.875 4.120 -0.000 0.000 0.253 75 V C 1.521 177.628 176.094 0.021 0.000 1.072 75 V CA 2.470 64.769 62.300 -0.002 0.000 1.084 75 V CB -0.690 31.167 31.823 0.057 0.000 0.676 75 V HN 0.472 nan 8.190 nan 0.000 0.469 76 D N 1.054 121.460 120.400 0.009 0.000 2.414 76 D HA -0.024 4.615 4.640 -0.000 0.000 0.237 76 D C 2.429 178.761 176.300 0.054 0.000 0.975 76 D CA 1.948 55.970 54.000 0.037 0.000 0.917 76 D CB -0.323 40.490 40.800 0.022 0.000 1.061 76 D HN 0.692 nan 8.370 nan 0.000 0.480 77 T N -1.702 112.861 114.554 0.014 0.000 3.113 77 T HA -0.109 4.241 4.350 -0.000 0.000 0.263 77 T C 1.486 176.240 174.700 0.092 0.000 1.143 77 T CA 0.704 62.812 62.100 0.014 0.000 1.090 77 T CB 0.006 68.845 68.868 -0.048 0.000 0.922 77 T HN 0.120 nan 8.240 nan 0.000 0.521 78 Y N -0.354 119.908 120.300 -0.064 0.000 3.183 78 Y HA 0.277 4.827 4.550 -0.000 0.000 0.200 78 Y C 2.376 178.343 175.900 0.112 0.000 0.912 78 Y CA -0.755 57.330 58.100 -0.025 0.000 1.642 78 Y CB -0.216 38.130 38.460 -0.191 0.000 1.447 78 Y HN 0.156 nan 8.280 nan 0.000 0.421 79 c N 2.460 121.039 118.600 -0.034 0.000 2.386 79 c HA -0.194 4.375 4.570 -0.000 0.000 0.279 79 c C 2.664 176.927 174.090 0.288 0.000 1.208 79 c CA 1.867 58.205 56.329 0.016 0.000 1.747 79 c CB -1.322 41.166 42.510 -0.037 0.000 2.046 79 c HN 0.546 nan 8.230 nan 0.000 0.453 80 R N -0.379 120.267 120.500 0.244 0.000 2.105 80 R HA -0.179 4.161 4.340 -0.000 0.000 0.239 80 R C 2.093 178.502 176.300 0.182 0.000 1.135 80 R CA 2.017 58.261 56.100 0.240 0.000 0.967 80 R CB -0.713 29.669 30.300 0.138 0.000 0.861 80 R HN 0.751 nan 8.270 nan 0.000 0.442 81 H N 1.052 120.175 119.070 0.088 0.000 2.357 81 H HA -0.025 4.531 4.556 -0.000 0.000 0.301 81 H C 1.748 177.104 175.328 0.048 0.000 1.082 81 H CA 1.763 57.847 56.048 0.060 0.000 1.342 81 H CB 0.017 29.808 29.762 0.050 0.000 1.389 81 H HN 0.090 nan 8.280 nan 0.000 0.511 82 N N -0.379 118.337 118.700 0.027 0.000 2.188 82 N HA -0.175 4.565 4.740 -0.000 0.000 0.184 82 N C 1.654 177.103 175.510 -0.102 0.000 1.018 82 N CA 1.142 54.157 53.050 -0.059 0.000 0.858 82 N CB -0.676 37.771 38.487 -0.067 0.000 0.989 82 N HN 0.438 nan 8.380 nan 0.000 0.426 83 Y N 1.553 121.752 120.300 -0.168 0.000 2.128 83 Y HA -0.135 4.415 4.550 -0.000 0.000 0.284 83 Y C 2.366 178.068 175.900 -0.331 0.000 1.154 83 Y CA 1.977 59.849 58.100 -0.381 0.000 1.149 83 Y CB -0.751 37.343 38.460 -0.610 0.000 0.976 83 Y HN 0.042 nan 8.280 nan 0.000 0.505 84 G N -0.807 108.002 108.800 0.014 0.000 2.432 84 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.219 84 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.219 84 G C 1.717 176.493 174.900 -0.207 0.000 1.135 84 G CA 1.241 46.299 45.100 -0.071 0.000 0.767 84 G HN 0.381 nan 8.290 nan 0.000 0.550 85 V N 0.883 120.631 119.914 -0.277 0.000 2.343 85 V HA -0.010 4.110 4.120 -0.000 0.000 0.247 85 V C 2.673 178.619 176.094 -0.248 0.000 1.051 85 V CA 2.070 64.231 62.300 -0.232 0.000 1.036 85 V CB -0.479 31.224 31.823 -0.200 0.000 0.654 85 V HN 0.460 nan 8.190 nan 0.000 0.451 86 G N -1.500 107.022 108.800 -0.464 0.000 3.324 86 G HA2 0.052 4.012 3.960 -0.000 0.000 0.251 86 G HA3 0.052 4.012 3.960 -0.000 0.000 0.251 86 G C 1.146 175.358 174.900 -1.146 0.000 1.072 86 G CA 0.397 44.862 45.100 -1.058 0.000 0.787 86 G HN 0.504 nan 8.290 nan 0.000 0.537 87 E N 1.466 121.237 120.200 -0.714 0.000 2.114 87 E HA -0.261 4.089 4.350 -0.000 0.000 0.199 87 E C 2.560 178.892 176.600 -0.445 0.000 1.008 87 E CA 1.810 57.845 56.400 -0.609 0.000 0.810 87 E CB -0.061 29.397 29.700 -0.403 0.000 0.739 87 E HN 0.461 nan 8.360 nan 0.000 0.456 88 S N -0.023 115.467 115.700 -0.350 0.000 2.399 88 S HA -0.167 4.303 4.470 -0.000 0.000 0.231 88 S C 1.576 176.105 174.600 -0.118 0.000 1.022 88 S CA 1.154 59.253 58.200 -0.169 0.000 0.983 88 S CB -0.577 62.591 63.200 -0.052 0.000 0.803 88 S HN 0.504 nan 8.310 nan 0.000 0.480 89 F N 1.284 121.119 119.950 -0.192 0.000 2.661 89 F HA 0.502 5.028 4.527 -0.000 0.000 0.306 89 F C 1.380 176.995 175.800 -0.309 0.000 1.094 89 F CA 0.037 57.888 58.000 -0.248 0.000 1.254 89 F CB -0.342 38.482 39.000 -0.294 0.000 1.040 89 F HN 0.316 nan 8.300 nan 0.000 0.562 90 T N -3.362 110.946 114.554 -0.410 0.000 3.393 90 T HA 0.128 4.477 4.350 -0.000 0.000 0.231 90 T C 1.528 176.215 174.700 -0.023 0.000 0.983 90 T CA 0.868 62.846 62.100 -0.203 0.000 1.272 90 T CB -0.796 67.889 68.868 -0.304 0.000 1.214 90 T HN -0.047 nan 8.240 nan 0.000 0.368 91 V N 2.193 121.991 119.914 -0.193 0.000 2.594 91 V HA -0.067 4.052 4.120 -0.000 0.000 0.253 91 V C 2.307 178.389 176.094 -0.020 0.000 1.069 91 V CA 1.898 64.127 62.300 -0.118 0.000 1.082 91 V CB -0.870 30.782 31.823 -0.285 0.000 0.680 91 V HN 0.549 nan 8.190 nan 0.000 0.469 92 Q N -1.011 118.758 119.800 -0.052 0.000 2.247 92 Q HA 0.169 4.509 4.340 -0.000 0.000 0.204 92 Q C 0.993 177.023 176.000 0.050 0.000 0.872 92 Q CA -0.257 55.545 55.803 -0.002 0.000 0.951 92 Q CB 0.379 29.092 28.738 -0.041 0.000 1.099 92 Q HN 0.499 nan 8.270 nan 0.000 0.501 93 R N 1.594 122.153 120.500 0.098 0.000 2.522 93 R HA 0.066 4.406 4.340 -0.000 0.000 0.284 93 R C -0.776 175.681 176.300 0.262 0.000 1.032 93 R CA 0.442 56.617 56.100 0.125 0.000 1.049 93 R CB 0.471 30.791 30.300 0.034 0.000 0.956 93 R HN -0.095 nan 8.270 nan 0.000 0.422 94 R N 3.788 124.392 120.500 0.174 0.000 2.515 94 R HA 0.369 4.709 4.340 -0.000 0.000 0.291 94 R C -1.583 174.791 176.300 0.124 0.000 1.046 94 R CA -0.794 55.426 56.100 0.200 0.000 0.914 94 R CB 2.100 32.461 30.300 0.101 0.000 1.191 94 R HN 0.374 nan 8.270 nan 0.000 0.435 95 V N 3.960 124.014 119.914 0.233 0.000 2.623 95 V HA 0.383 4.503 4.120 -0.000 0.000 0.304 95 V C -0.224 176.000 176.094 0.218 0.000 1.054 95 V CA -1.102 61.281 62.300 0.137 0.000 0.882 95 V CB 1.811 33.746 31.823 0.187 0.000 1.002 95 V HN 0.602 nan 8.190 nan 0.000 0.424 96 Y N 4.207 124.585 120.300 0.131 0.000 2.702 96 Y HA 0.094 4.644 4.550 -0.000 0.000 0.336 96 Y C -1.920 174.011 175.900 0.052 0.000 1.235 96 Y CA -1.304 56.841 58.100 0.076 0.000 1.492 96 Y CB 0.700 39.196 38.460 0.060 0.000 1.308 96 Y HN 0.404 nan 8.280 nan 0.000 0.589 97 P HA 0.103 nan 4.420 nan 0.000 0.286 97 P C -1.100 176.240 177.300 0.066 0.000 1.269 97 P CA -0.354 62.769 63.100 0.038 0.000 0.787 97 P CB 0.881 32.416 31.700 -0.275 0.000 0.920 98 E N 2.275 122.548 120.200 0.123 0.000 2.200 98 E HA 0.355 4.705 4.350 -0.000 0.000 0.283 98 E C -1.047 175.588 176.600 0.059 0.000 1.015 98 E CA -0.468 55.984 56.400 0.086 0.000 0.819 98 E CB 0.550 30.315 29.700 0.109 0.000 1.081 98 E HN 0.083 nan 8.360 nan 0.000 0.397 99 V N 3.865 123.793 119.914 0.023 0.000 2.555 99 V HA 0.537 4.657 4.120 -0.000 0.000 0.302 99 V C -0.389 175.731 176.094 0.044 0.000 1.038 99 V CA -0.645 61.659 62.300 0.008 0.000 0.887 99 V CB 2.141 33.934 31.823 -0.051 0.000 0.991 99 V HN 0.746 nan 8.190 nan 0.000 0.434 100 T N 3.493 118.091 114.554 0.073 0.000 2.991 100 T HA 0.535 4.885 4.350 -0.000 0.000 0.303 100 T C -0.845 173.945 174.700 0.150 0.000 1.015 100 T CA -0.411 61.772 62.100 0.139 0.000 1.007 100 T CB 1.820 70.806 68.868 0.197 0.000 1.034 100 T HN 0.326 nan 8.240 nan 0.000 0.446 101 V N 5.020 125.038 119.914 0.172 0.000 2.417 101 V HA 0.707 4.827 4.120 -0.000 0.000 0.291 101 V C -1.036 175.151 176.094 0.155 0.000 1.024 101 V CA -0.772 61.600 62.300 0.120 0.000 0.861 101 V CB 0.641 32.586 31.823 0.203 0.000 0.985 101 V HN 0.912 nan 8.190 nan 0.000 0.436 102 Y N 4.136 124.400 120.300 -0.060 0.000 2.562 102 Y HA 0.877 5.427 4.550 -0.000 0.000 0.345 102 Y C -3.211 172.507 175.900 -0.305 0.000 1.045 102 Y CA -3.404 54.616 58.100 -0.133 0.000 1.028 102 Y CB 1.561 40.012 38.460 -0.015 0.000 1.297 102 Y HN 0.392 nan 8.280 nan 0.000 0.463 103 P HA 0.685 nan 4.420 nan 0.000 0.276 103 P C -0.960 176.311 177.300 -0.049 0.000 1.244 103 P CA 0.006 62.925 63.100 -0.302 0.000 0.801 103 P CB 1.579 33.157 31.700 -0.203 0.000 1.006 114 L N 1.416 122.523 121.223 -0.194 0.000 2.333 114 L HA 0.640 4.980 4.340 -0.000 0.000 0.263 114 L C -0.716 175.902 176.870 -0.420 0.000 1.014 114 L CA -0.605 54.064 54.840 -0.286 0.000 0.820 114 L CB 1.830 43.760 42.059 -0.216 0.000 1.352 114 L HN 0.559 nan 8.230 nan 0.000 0.421 115 L N 1.949 122.832 121.223 -0.567 0.000 2.298 115 L HA 0.626 4.966 4.340 -0.000 0.000 0.284 115 L C -1.057 175.532 176.870 -0.468 0.000 1.013 115 L CA -0.614 53.792 54.840 -0.723 0.000 0.824 115 L CB 1.728 43.118 42.059 -1.114 0.000 1.221 115 L HN 0.267 nan 8.230 nan 0.000 0.418 116 V N 3.053 122.703 119.914 -0.439 0.000 2.483 116 V HA 0.294 4.414 4.120 -0.000 0.000 0.295 116 V C -0.354 175.639 176.094 -0.168 0.000 1.035 116 V CA -0.640 61.456 62.300 -0.340 0.000 0.896 116 V CB 1.858 33.223 31.823 -0.765 0.000 0.986 116 V HN 0.838 nan 8.190 nan 0.000 0.447 117 c N 4.502 123.127 118.600 0.042 0.000 2.294 117 c HA 0.619 5.189 4.570 -0.000 0.000 0.319 117 c C 0.492 174.546 174.090 -0.059 0.000 1.164 117 c CA -0.367 55.919 56.329 -0.072 0.000 1.497 117 c CB -0.044 42.255 42.510 -0.352 0.000 2.061 117 c HN 0.909 nan 8.230 nan 0.000 0.438 118 S N 4.396 120.095 115.700 -0.001 0.000 2.438 118 S HA 0.642 5.112 4.470 -0.000 0.000 0.293 118 S C -0.511 174.139 174.600 0.082 0.000 1.141 118 S CA -0.356 57.897 58.200 0.088 0.000 1.080 118 S CB 0.595 63.924 63.200 0.214 0.000 0.978 118 S HN 0.694 nan 8.310 nan 0.000 0.479 119 V N 7.496 127.472 119.914 0.104 0.000 2.328 119 V HA 0.489 4.609 4.120 -0.000 0.000 0.278 119 V C -0.091 176.205 176.094 0.338 0.000 1.021 119 V CA -0.857 61.520 62.300 0.129 0.000 0.838 119 V CB 1.003 32.816 31.823 -0.017 0.000 0.999 119 V HN 0.819 nan 8.190 nan 0.000 0.447 120 N N 2.994 121.866 118.700 0.286 0.000 2.328 120 N HA 0.499 5.239 4.740 -0.000 0.000 0.299 120 N C 0.949 176.616 175.510 0.261 0.000 1.179 120 N CA 0.084 53.289 53.050 0.259 0.000 0.793 120 N CB 2.142 40.718 38.487 0.148 0.000 1.366 120 N HN 0.880 nan 8.380 nan 0.000 0.493 121 G N 0.530 109.407 108.800 0.128 0.000 2.203 121 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.263 121 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.263 121 G C -0.081 174.921 174.900 0.170 0.000 1.012 121 G CA 0.866 46.028 45.100 0.104 0.000 0.749 121 G HN 0.569 nan 8.290 nan 0.000 0.512 122 F N -1.501 118.513 119.950 0.108 0.000 2.380 122 F HA 0.862 5.389 4.527 -0.000 0.000 0.321 122 F C -0.128 175.865 175.800 0.322 0.000 1.103 122 F CA -2.622 55.414 58.000 0.060 0.000 1.067 122 F CB 1.022 39.843 39.000 -0.299 0.000 1.265 122 F HN 0.145 nan 8.300 nan 0.000 0.517 123 Y N 1.374 121.929 120.300 0.425 0.000 2.474 123 Y HA 0.425 4.975 4.550 -0.000 0.000 0.326 123 Y C -2.874 173.372 175.900 0.576 0.000 1.160 123 Y CA -2.232 56.174 58.100 0.509 0.000 1.056 123 Y CB 2.112 40.792 38.460 0.368 0.000 1.330 123 Y HN 0.431 nan 8.280 nan 0.000 0.447 124 P HA 0.181 nan 4.420 nan 0.000 0.291 124 P C 0.325 177.494 177.300 -0.218 0.000 1.287 124 P CA 0.942 63.719 63.100 -0.537 0.000 0.767 124 P CB 0.689 32.205 31.700 -0.307 0.000 1.290 125 G N -1.218 107.197 108.800 -0.641 0.000 2.459 125 G HA2 -0.050 3.909 3.960 -0.000 0.000 0.213 125 G HA3 -0.050 3.909 3.960 -0.000 0.000 0.213 125 G C 0.206 174.917 174.900 -0.315 0.000 1.155 125 G CA 0.335 44.820 45.100 -1.025 0.000 0.811 125 G HN 0.625 nan 8.290 nan 0.000 0.534 126 S N -0.039 115.521 115.700 -0.233 0.000 2.544 126 S HA 0.456 4.926 4.470 -0.000 0.000 0.290 126 S C -0.316 174.245 174.600 -0.066 0.000 1.276 126 S CA -0.273 57.845 58.200 -0.138 0.000 1.075 126 S CB 1.023 64.138 63.200 -0.141 0.000 0.849 126 S HN 0.375 nan 8.310 nan 0.000 0.494 127 I N 1.077 121.618 120.570 -0.048 0.000 3.004 127 I HA 0.461 4.631 4.170 -0.000 0.000 0.305 127 I C -1.573 174.493 176.117 -0.084 0.000 1.312 127 I CA -0.633 60.630 61.300 -0.061 0.000 0.992 127 I CB 2.219 40.106 38.000 -0.189 0.000 1.282 127 I HN 0.761 nan 8.210 nan 0.000 0.449 128 E N 4.558 124.702 120.200 -0.094 0.000 2.216 128 E HA 0.508 4.857 4.350 -0.000 0.000 0.260 128 E C -1.635 174.907 176.600 -0.097 0.000 0.880 128 E CA -0.630 55.726 56.400 -0.074 0.000 0.765 128 E CB 2.537 32.209 29.700 -0.046 0.000 1.174 128 E HN 0.284 nan 8.360 nan 0.000 0.417 129 V N 4.262 124.116 119.914 -0.100 0.000 2.378 129 V HA 0.481 4.600 4.120 -0.000 0.000 0.288 129 V C -0.257 175.768 176.094 -0.116 0.000 1.016 129 V CA -0.753 61.462 62.300 -0.142 0.000 0.840 129 V CB 1.286 33.006 31.823 -0.171 0.000 0.994 129 V HN 0.580 nan 8.190 nan 0.000 0.431 130 R N 2.866 123.306 120.500 -0.100 0.000 2.750 130 R HA 0.551 4.891 4.340 -0.000 0.000 0.281 130 R C -1.646 174.629 176.300 -0.043 0.000 0.972 130 R CA -0.621 55.456 56.100 -0.038 0.000 0.912 130 R CB 2.356 32.697 30.300 0.067 0.000 1.187 130 R HN 0.608 nan 8.270 nan 0.000 0.464 131 W N 1.893 123.169 121.300 -0.040 0.000 2.469 131 W HA 0.451 5.111 4.660 -0.000 0.000 0.320 131 W C -0.749 175.714 176.519 -0.093 0.000 1.086 131 W CA -0.367 56.997 57.345 0.032 0.000 1.211 131 W CB 1.141 30.590 29.460 -0.019 0.000 1.298 131 W HN 0.349 nan 8.180 nan 0.000 0.525 132 F N 2.134 122.373 119.950 0.483 0.000 2.577 132 F HA 0.574 5.101 4.527 -0.000 0.000 0.318 132 F C -0.085 175.905 175.800 0.317 0.000 1.065 132 F CA -1.415 56.764 58.000 0.298 0.000 0.929 132 F CB 2.164 41.267 39.000 0.173 0.000 1.237 132 F HN 0.097 nan 8.300 nan 0.000 0.468 133 R N 2.200 122.901 120.500 0.335 0.000 2.500 133 R HA 0.311 4.651 4.340 -0.000 0.000 0.299 133 R C -0.871 175.460 176.300 0.051 0.000 1.038 133 R CA -0.428 55.731 56.100 0.099 0.000 0.903 133 R CB 0.503 30.818 30.300 0.026 0.000 1.177 133 R HN 0.820 nan 8.270 nan 0.000 0.455 134 N N 3.073 121.773 118.700 -0.000 0.000 2.725 134 N HA -0.218 4.522 4.740 -0.000 0.000 0.251 134 N C 0.599 176.148 175.510 0.064 0.000 1.031 134 N CA 1.545 54.597 53.050 0.003 0.000 0.720 134 N CB -1.026 37.442 38.487 -0.032 0.000 0.930 134 N HN 1.120 nan 8.380 nan 0.000 0.543 135 G N -0.994 107.881 108.800 0.124 0.000 2.245 135 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.264 135 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.264 135 G C -0.112 174.962 174.900 0.291 0.000 0.985 135 G CA 0.711 45.905 45.100 0.157 0.000 0.625 135 G HN 0.549 nan 8.290 nan 0.000 0.536 136 Q N 0.551 120.499 119.800 0.247 0.000 2.290 136 Q HA 0.447 4.787 4.340 -0.000 0.000 0.259 136 Q C -0.030 176.025 176.000 0.091 0.000 0.941 136 Q CA -0.527 55.385 55.803 0.180 0.000 0.912 136 Q CB 1.745 30.531 28.738 0.081 0.000 1.244 136 Q HN 0.530 nan 8.270 nan 0.000 0.441 137 E N 2.585 122.707 120.200 -0.131 0.000 2.376 137 E HA -0.054 4.296 4.350 -0.000 0.000 0.266 137 E C -0.661 175.794 176.600 -0.242 0.000 1.009 137 E CA 0.005 56.059 56.400 -0.577 0.000 0.902 137 E CB 0.663 29.943 29.700 -0.699 0.000 0.972 137 E HN 0.307 nan 8.360 nan 0.000 0.439 138 E N 4.390 124.478 120.200 -0.188 0.000 2.046 138 E HA 0.044 4.393 4.350 -0.000 0.000 0.279 138 E C -0.160 176.402 176.600 -0.063 0.000 0.989 138 E CA -0.240 56.124 56.400 -0.060 0.000 0.798 138 E CB 1.511 31.218 29.700 0.011 0.000 1.086 138 E HN 0.365 nan 8.360 nan 0.000 0.399 139 K N 1.434 121.797 120.400 -0.062 0.000 2.367 139 K HA 0.021 4.341 4.320 -0.000 0.000 0.194 139 K C 0.185 176.768 176.600 -0.028 0.000 1.027 139 K CA 0.273 56.532 56.287 -0.046 0.000 1.075 139 K CB 0.454 32.924 32.500 -0.050 0.000 0.845 139 K HN 0.449 nan 8.250 nan 0.000 0.529 140 T N -3.052 111.484 114.554 -0.029 0.000 2.856 140 T HA 0.565 4.915 4.350 -0.000 0.000 0.283 140 T C 0.608 175.284 174.700 -0.040 0.000 1.008 140 T CA -0.315 61.768 62.100 -0.028 0.000 0.997 140 T CB 1.611 70.463 68.868 -0.025 0.000 0.992 140 T HN 0.292 nan 8.240 nan 0.000 0.454 141 G N 1.058 109.833 108.800 -0.042 0.000 2.171 141 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.238 141 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.238 141 G C -0.220 174.633 174.900 -0.078 0.000 1.039 141 G CA -0.104 44.958 45.100 -0.064 0.000 0.759 141 G HN 1.196 nan 8.290 nan 0.000 0.501 142 V N 0.317 120.210 119.914 -0.036 0.000 2.378 142 V HA 0.628 4.747 4.120 -0.000 0.000 0.288 142 V C 0.214 176.315 176.094 0.012 0.000 1.016 142 V CA -0.802 61.500 62.300 0.003 0.000 0.840 142 V CB 1.957 33.821 31.823 0.069 0.000 0.994 142 V HN 0.344 nan 8.190 nan 0.000 0.431 143 V N 3.884 123.804 119.914 0.010 0.000 2.409 143 V HA 0.527 4.647 4.120 -0.000 0.000 0.291 143 V C 0.112 176.225 176.094 0.032 0.000 1.020 143 V CA -0.299 62.007 62.300 0.010 0.000 0.848 143 V CB 1.827 33.643 31.823 -0.012 0.000 0.990 143 V HN 0.825 nan 8.190 nan 0.000 0.430 144 S N 2.626 118.345 115.700 0.032 0.000 2.475 144 S HA 0.315 4.785 4.470 -0.000 0.000 0.298 144 S C 1.047 175.667 174.600 0.033 0.000 1.119 144 S CA 0.051 58.275 58.200 0.039 0.000 1.085 144 S CB 1.803 65.024 63.200 0.036 0.000 1.028 144 S HN 0.865 nan 8.310 nan 0.000 0.489 145 T N 3.465 118.044 114.554 0.040 0.000 3.118 145 T HA 0.368 4.717 4.350 -0.000 0.000 0.260 145 T C 0.896 175.622 174.700 0.043 0.000 1.139 145 T CA 1.403 63.526 62.100 0.039 0.000 1.085 145 T CB -1.222 67.674 68.868 0.047 0.000 0.934 145 T HN 1.529 nan 8.240 nan 0.000 0.518 146 G N 0.650 109.478 108.800 0.047 0.000 2.710 146 G HA2 -0.085 3.874 3.960 -0.000 0.000 0.668 146 G HA3 -0.085 3.874 3.960 -0.000 0.000 0.668 146 G C -0.934 174.009 174.900 0.072 0.000 1.320 146 G CA -0.455 44.674 45.100 0.047 0.000 0.860 146 G HN 0.515 nan 8.290 nan 0.000 0.538 147 L N 0.350 121.614 121.223 0.068 0.000 2.360 147 L HA 0.693 5.033 4.340 -0.000 0.000 0.276 147 L C 0.496 177.443 176.870 0.128 0.000 1.121 147 L CA -0.161 54.738 54.840 0.097 0.000 0.845 147 L CB 0.367 42.437 42.059 0.018 0.000 1.143 147 L HN 0.465 nan 8.230 nan 0.000 0.452 148 I N 4.850 125.513 120.570 0.155 0.000 2.378 148 I HA 0.297 4.467 4.170 -0.000 0.000 0.291 148 I C -0.195 175.994 176.117 0.120 0.000 0.992 148 I CA -0.596 60.772 61.300 0.112 0.000 1.154 148 I CB 1.668 39.708 38.000 0.066 0.000 1.315 148 I HN 0.602 nan 8.210 nan 0.000 0.448 149 Q N 4.726 124.550 119.800 0.039 0.000 2.274 149 Q HA 0.257 4.597 4.340 -0.000 0.000 0.256 149 Q C 0.212 176.093 176.000 -0.199 0.000 0.927 149 Q CA -0.097 55.592 55.803 -0.190 0.000 0.939 149 Q CB 0.958 29.583 28.738 -0.188 0.000 1.201 149 Q HN 0.587 nan 8.270 nan 0.000 0.426 150 N N 2.230 120.767 118.700 -0.271 0.000 2.412 150 N HA 0.085 4.824 4.740 -0.000 0.000 0.184 150 N C 0.568 175.977 175.510 -0.169 0.000 1.101 150 N CA 0.359 53.306 53.050 -0.173 0.000 0.881 150 N CB 0.410 38.809 38.487 -0.146 0.000 0.969 150 N HN 0.916 nan 8.380 nan 0.000 0.459 151 G N 2.079 110.732 108.800 -0.244 0.000 2.155 151 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.257 151 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.257 151 G C -0.044 174.757 174.900 -0.165 0.000 0.983 151 G CA 0.723 45.697 45.100 -0.211 0.000 0.676 151 G HN 0.599 nan 8.290 nan 0.000 0.528 152 D N -2.261 118.048 120.400 -0.152 0.000 2.760 152 D HA 0.235 4.875 4.640 -0.000 0.000 0.314 152 D C 0.499 176.872 176.300 0.122 0.000 1.464 152 D CA -0.903 53.104 54.000 0.011 0.000 0.797 152 D CB -0.991 39.812 40.800 0.006 0.000 1.149 152 D HN 0.663 nan 8.370 nan 0.000 0.455 153 W N 0.736 121.906 121.300 -0.217 0.000 4.706 153 W HA -0.203 4.456 4.660 -0.000 0.000 0.366 153 W C -0.152 176.278 176.519 -0.148 0.000 1.382 153 W CA 0.971 58.158 57.345 -0.263 0.000 0.832 153 W CB -2.619 26.625 29.460 -0.361 0.000 2.504 153 W HN 0.371 nan 8.180 nan 0.000 1.403 154 T N -3.189 111.306 114.554 -0.098 0.000 2.932 154 T HA 0.770 5.120 4.350 -0.000 0.000 0.318 154 T C -0.554 173.918 174.700 -0.380 0.000 1.265 154 T CA -1.039 61.022 62.100 -0.064 0.000 1.036 154 T CB 1.941 70.793 68.868 -0.027 0.000 1.209 154 T HN -0.047 nan 8.240 nan 0.000 0.484 155 F N 0.857 120.537 119.950 -0.449 0.000 2.611 155 F HA 0.834 5.361 4.527 -0.000 0.000 0.374 155 F C 0.341 175.715 175.800 -0.709 0.000 1.110 155 F CA -0.725 56.901 58.000 -0.623 0.000 1.090 155 F CB 1.779 40.268 39.000 -0.851 0.000 1.388 155 F HN 0.956 nan 8.300 nan 0.000 0.501 156 Q N -0.386 119.306 119.800 -0.180 0.000 2.527 156 Q HA 0.604 4.944 4.340 -0.000 0.000 0.280 156 Q C -1.808 174.317 176.000 0.208 0.000 0.977 156 Q CA -0.868 54.972 55.803 0.062 0.000 0.837 156 Q CB 2.430 31.204 28.738 0.060 0.000 1.454 156 Q HN 0.674 nan 8.270 nan 0.000 0.387 157 T N 1.343 116.074 114.554 0.294 0.000 2.942 157 T HA 0.599 4.948 4.350 -0.000 0.000 0.327 157 T C -2.124 172.661 174.700 0.142 0.000 1.360 157 T CA -0.455 61.770 62.100 0.208 0.000 1.055 157 T CB 1.391 70.401 68.868 0.235 0.000 1.261 157 T HN 0.491 nan 8.240 nan 0.000 0.485 158 L N 3.984 125.265 121.223 0.096 0.000 2.349 158 L HA 0.679 5.019 4.340 -0.000 0.000 0.278 158 L C -0.585 176.318 176.870 0.055 0.000 0.996 158 L CA -0.594 54.286 54.840 0.067 0.000 0.825 158 L CB 1.991 44.091 42.059 0.069 0.000 1.243 158 L HN 0.474 nan 8.230 nan 0.000 0.412 159 V N 4.584 124.530 119.914 0.054 0.000 2.326 159 V HA 0.488 4.607 4.120 -0.000 0.000 0.281 159 V C 0.118 176.365 176.094 0.254 0.000 1.015 159 V CA -0.448 61.917 62.300 0.107 0.000 0.823 159 V CB 1.285 33.135 31.823 0.046 0.000 1.009 159 V HN 0.689 nan 8.190 nan 0.000 0.436 160 M N 5.178 124.868 119.600 0.150 0.000 2.367 160 M HA 0.579 5.059 4.480 -0.000 0.000 0.339 160 M C -0.775 175.481 176.300 -0.073 0.000 1.177 160 M CA -0.481 54.850 55.300 0.051 0.000 1.068 160 M CB 1.761 34.325 32.600 -0.060 0.000 1.602 160 M HN 0.510 nan 8.290 nan 0.000 0.457 161 L N 2.260 123.235 121.223 -0.413 0.000 2.319 161 L HA 0.406 4.746 4.340 -0.000 0.000 0.281 161 L C -0.900 175.685 176.870 -0.475 0.000 1.005 161 L CA -0.031 54.431 54.840 -0.630 0.000 0.828 161 L CB 1.297 42.520 42.059 -1.393 0.000 1.227 161 L HN 0.641 nan 8.230 nan 0.000 0.415 162 E N 4.246 124.267 120.200 -0.300 0.000 1.932 162 E HA 0.390 4.740 4.350 -0.000 0.000 0.275 162 E C -0.490 175.977 176.600 -0.223 0.000 1.159 162 E CA -0.045 56.219 56.400 -0.227 0.000 0.905 162 E CB 0.319 29.934 29.700 -0.141 0.000 1.059 162 E HN 0.741 nan 8.360 nan 0.000 0.400 163 T N -2.102 112.294 114.554 -0.264 0.000 2.792 163 T HA 0.412 4.762 4.350 -0.000 0.000 0.303 163 T C -0.606 173.995 174.700 -0.165 0.000 1.310 163 T CA -0.878 61.102 62.100 -0.199 0.000 1.007 163 T CB 1.209 69.929 68.868 -0.247 0.000 1.335 163 T HN 0.016 nan 8.240 nan 0.000 0.504 164 V N 2.270 122.145 119.914 -0.065 0.000 2.275 164 V HA 0.405 4.525 4.120 -0.000 0.000 0.272 164 V C -2.447 173.683 176.094 0.061 0.000 1.028 164 V CA -1.814 60.475 62.300 -0.019 0.000 0.810 164 V CB 0.399 32.225 31.823 0.006 0.000 1.043 164 V HN 0.776 nan 8.190 nan 0.000 0.453 165 P HA 0.149 nan 4.420 nan 0.000 0.261 165 P C -0.230 177.233 177.300 0.272 0.000 1.173 165 P CA 0.484 63.758 63.100 0.290 0.000 0.760 165 P CB 0.465 32.377 31.700 0.353 0.000 0.783 166 R N 1.360 122.040 120.500 0.300 0.000 2.808 166 R HA 0.501 4.841 4.340 -0.000 0.000 0.272 166 R C -0.339 176.020 176.300 0.098 0.000 0.995 166 R CA -0.812 55.382 56.100 0.156 0.000 0.917 166 R CB 1.549 31.914 30.300 0.109 0.000 1.217 166 R HN 0.301 nan 8.270 nan 0.000 0.471 167 S N 0.208 115.934 115.700 0.044 0.000 2.572 167 S HA 0.341 4.811 4.470 -0.000 0.000 0.279 167 S C 1.108 175.700 174.600 -0.013 0.000 1.341 167 S CA 0.931 59.131 58.200 0.000 0.000 1.043 167 S CB 1.150 64.347 63.200 -0.004 0.000 0.887 167 S HN 0.906 nan 8.310 nan 0.000 0.516 168 G N 1.850 110.628 108.800 -0.037 0.000 2.304 168 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.252 168 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.252 168 G C -0.140 174.721 174.900 -0.065 0.000 1.014 168 G CA 0.090 45.164 45.100 -0.044 0.000 0.619 168 G HN 0.663 nan 8.290 nan 0.000 0.525 169 E N 0.259 120.414 120.200 -0.075 0.000 2.313 169 E HA 0.483 4.833 4.350 -0.000 0.000 0.276 169 E C -0.251 176.233 176.600 -0.194 0.000 1.031 169 E CA -0.388 55.910 56.400 -0.170 0.000 0.857 169 E CB 1.969 31.541 29.700 -0.213 0.000 1.040 169 E HN 0.151 nan 8.360 nan 0.000 0.408 170 V N 4.238 124.008 119.914 -0.240 0.000 2.417 170 V HA 0.264 4.384 4.120 -0.000 0.000 0.291 170 V C -1.047 174.954 176.094 -0.155 0.000 1.024 170 V CA -0.739 61.495 62.300 -0.111 0.000 0.861 170 V CB 0.478 32.276 31.823 -0.043 0.000 0.985 170 V HN 0.550 nan 8.190 nan 0.000 0.436 171 Y N 1.879 122.340 120.300 0.268 0.000 2.364 171 Y HA 0.670 5.220 4.550 -0.000 0.000 0.340 171 Y C 0.527 176.702 175.900 0.460 0.000 0.975 171 Y CA -0.574 57.752 58.100 0.377 0.000 1.089 171 Y CB 2.443 41.143 38.460 0.400 0.000 1.192 171 Y HN 0.581 nan 8.280 nan 0.000 0.454 172 T N 2.426 117.381 114.554 0.668 0.000 2.861 172 T HA 0.299 4.649 4.350 -0.000 0.000 0.287 172 T C -1.228 173.640 174.700 0.280 0.000 1.003 172 T CA -0.548 61.801 62.100 0.416 0.000 0.977 172 T CB 1.165 70.150 68.868 0.195 0.000 0.996 172 T HN 0.723 nan 8.240 nan 0.000 0.448 173 c N 3.765 122.297 118.600 -0.114 0.000 2.295 173 c HA 0.618 5.188 4.570 -0.000 0.000 0.331 173 c C -0.064 173.885 174.090 -0.235 0.000 1.280 173 c CA -0.306 55.695 56.329 -0.547 0.000 1.746 173 c CB -0.081 41.945 42.510 -0.807 0.000 2.328 173 c HN 0.938 nan 8.230 nan 0.000 0.521 174 Q N 4.564 124.275 119.800 -0.149 0.000 2.341 174 Q HA 0.633 4.973 4.340 -0.000 0.000 0.268 174 Q C -1.574 174.361 176.000 -0.108 0.000 1.013 174 Q CA -0.379 55.372 55.803 -0.087 0.000 0.798 174 Q CB 1.634 30.378 28.738 0.010 0.000 1.253 174 Q HN 0.700 nan 8.270 nan 0.000 0.457 175 V N 4.309 124.144 119.914 -0.131 0.000 2.417 175 V HA 0.388 4.508 4.120 -0.000 0.000 0.291 175 V C -0.544 175.492 176.094 -0.096 0.000 1.024 175 V CA -0.581 61.633 62.300 -0.143 0.000 0.861 175 V CB 1.742 33.449 31.823 -0.194 0.000 0.985 175 V HN 0.772 nan 8.190 nan 0.000 0.436 176 E N 4.235 124.390 120.200 -0.075 0.000 2.187 176 E HA 0.540 4.889 4.350 -0.000 0.000 0.268 176 E C -1.122 175.479 176.600 0.001 0.000 0.896 176 E CA -0.586 55.793 56.400 -0.034 0.000 0.766 176 E CB 2.476 32.158 29.700 -0.031 0.000 1.142 176 E HN 0.712 nan 8.360 nan 0.000 0.408 177 H N 2.738 121.753 119.070 -0.091 0.000 3.046 177 H HA 0.171 4.727 4.556 -0.000 0.000 0.363 177 H C -2.332 172.991 175.328 -0.008 0.000 1.203 177 H CA -1.850 54.151 56.048 -0.080 0.000 1.169 177 H CB 2.500 32.188 29.762 -0.123 0.000 1.851 177 H HN 0.157 nan 8.280 nan 0.000 0.546 178 P HA -0.163 nan 4.420 nan 0.000 0.218 178 P C 1.320 178.629 177.300 0.015 0.000 1.146 178 P CA 1.926 64.894 63.100 -0.220 0.000 0.813 178 P CB 0.210 31.726 31.700 -0.307 0.000 0.778 179 S N -1.577 114.275 115.700 0.254 0.000 2.489 179 S HA -0.001 4.469 4.470 -0.000 0.000 0.228 179 S C 0.835 175.662 174.600 0.377 0.000 0.995 179 S CA 0.190 58.602 58.200 0.354 0.000 0.934 179 S CB -1.244 62.256 63.200 0.500 0.000 0.771 179 S HN 0.045 nan 8.310 nan 0.000 0.522 180 V N 0.870 120.959 119.914 0.291 0.000 2.472 180 V HA 0.583 4.703 4.120 -0.000 0.000 0.290 180 V C 1.434 177.588 176.094 0.100 0.000 1.037 180 V CA -0.269 62.145 62.300 0.190 0.000 0.908 180 V CB 0.684 32.553 31.823 0.076 0.000 0.985 180 V HN 0.375 nan 8.190 nan 0.000 0.454 181 T N 1.018 115.622 114.554 0.084 0.000 2.821 181 T HA 0.004 4.354 4.350 -0.000 0.000 0.267 181 T C 0.835 175.546 174.700 0.017 0.000 1.046 181 T CA 1.144 63.272 62.100 0.047 0.000 1.139 181 T CB -0.347 68.548 68.868 0.045 0.000 0.871 181 T HN 1.327 nan 8.240 nan 0.000 0.454 182 S N 0.489 116.189 115.700 -0.000 0.000 2.564 182 S HA 0.656 5.126 4.470 -0.000 0.000 0.274 182 S C -3.354 171.224 174.600 -0.036 0.000 1.124 182 S CA -1.782 56.406 58.200 -0.019 0.000 0.869 182 S CB 1.338 64.523 63.200 -0.026 0.000 1.105 182 S HN 0.034 nan 8.310 nan 0.000 0.472 183 P HA 0.051 nan 4.420 nan 0.000 0.263 183 P C -0.975 176.277 177.300 -0.080 0.000 1.168 183 P CA 0.048 63.112 63.100 -0.060 0.000 0.759 183 P CB 0.240 31.898 31.700 -0.069 0.000 0.782 184 L N 3.377 124.545 121.223 -0.091 0.000 2.282 184 L HA 0.507 4.847 4.340 -0.000 0.000 0.288 184 L C 0.108 176.912 176.870 -0.109 0.000 1.033 184 L CA -0.221 54.555 54.840 -0.106 0.000 0.807 184 L CB 1.048 43.034 42.059 -0.120 0.000 1.209 184 L HN 0.476 nan 8.230 nan 0.000 0.423 185 T N 1.521 116.015 114.554 -0.100 0.000 2.876 185 T HA 0.704 5.054 4.350 -0.000 0.000 0.289 185 T C -0.804 173.861 174.700 -0.059 0.000 1.014 185 T CA -0.716 61.327 62.100 -0.096 0.000 0.986 185 T CB 2.041 70.843 68.868 -0.109 0.000 1.021 185 T HN 0.233 nan 8.240 nan 0.000 0.458 186 V N 2.990 122.880 119.914 -0.039 0.000 2.524 186 V HA 0.462 4.581 4.120 -0.000 0.000 0.297 186 V C -0.348 175.801 176.094 0.092 0.000 1.035 186 V CA -0.889 61.422 62.300 0.019 0.000 0.867 186 V CB 1.586 33.419 31.823 0.017 0.000 1.004 186 V HN 1.104 nan 8.190 nan 0.000 0.426 187 E N 3.642 123.921 120.200 0.132 0.000 2.202 187 E HA 0.630 4.980 4.350 -0.000 0.000 0.272 187 E C -1.308 175.483 176.600 0.318 0.000 0.951 187 E CA -0.839 55.696 56.400 0.226 0.000 0.813 187 E CB 2.368 32.157 29.700 0.148 0.000 1.151 187 E HN 0.559 nan 8.360 nan 0.000 0.398 188 W N 2.040 123.472 121.300 0.219 0.000 2.819 188 W HA 0.474 5.134 4.660 -0.000 0.000 0.337 188 W C -1.103 175.543 176.519 0.212 0.000 1.077 188 W CA -0.675 56.792 57.345 0.204 0.000 1.226 188 W CB 1.692 31.292 29.460 0.234 0.000 1.419 188 W HN 0.514 nan 8.180 nan 0.000 0.502 189 R N 3.922 123.978 120.500 -0.740 0.000 2.673 189 R HA 0.776 5.116 4.340 -0.000 0.000 0.281 189 R C -0.493 175.066 176.300 -1.236 0.000 0.991 189 R CA -0.979 54.705 56.100 -0.694 0.000 0.896 189 R CB 1.953 32.062 30.300 -0.318 0.000 1.201 189 R HN 0.529 nan 8.270 nan 0.000 0.457 190 A N 0.000 122.336 122.820 -0.807 0.000 2.254 190 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 190 A CA 0.000 51.744 52.037 -0.488 0.000 0.836 190 A CB 0.000 18.980 19.000 -0.033 0.000 0.831 190 A HN 0.000 nan 8.150 nan 0.000 0.486