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 1bx2_1_E DATA FIRST_RESID 3 DATA SEQUENCE TRPRFLWQPK REcHFFNGTE RVRFLDRYFY NQEESVRFDS DVGEFRAVTE DATA SEQUENCE LGRPDAEYWN SQKDILEQAR AAVDTYcRHN YGVVESFTVQ RRVQPKVTVY DATA SEQUENCE PSKTQPLQHH NLLVcSVSGF YPGSIEVRWF LNGQEEKAGM VSTGLIQNGD DATA SEQUENCE WTFQTLVMLE TVPRSGEVYT cQVEHPSVTS PLTVEWRAR 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 0.000 174.696 174.700 -0.007 0.000 1.109 3 T CA 0.000 62.098 62.100 -0.004 0.000 1.349 3 T CB 0.000 68.862 68.868 -0.010 0.000 0.612 4 R N 1.218 121.720 120.500 0.002 0.000 2.862 4 R HA 0.355 4.695 4.340 -0.000 0.000 0.267 4 R C -2.460 173.819 176.300 -0.034 0.000 0.995 4 R CA -0.960 55.145 56.100 0.008 0.000 1.140 4 R CB -0.952 29.368 30.300 0.034 0.000 1.031 4 R HN 0.325 nan 8.270 nan 0.000 0.459 5 P HA 0.273 nan 4.420 nan 0.000 0.278 5 P C -0.840 176.217 177.300 -0.405 0.000 1.258 5 P CA -0.562 62.411 63.100 -0.212 0.000 0.811 5 P CB 0.821 32.404 31.700 -0.195 0.000 1.063 6 R N 0.619 120.772 120.500 -0.578 0.000 2.832 6 R HA 0.658 4.998 4.340 -0.000 0.000 0.271 6 R C -0.824 174.892 176.300 -0.974 0.000 0.996 6 R CA -0.539 55.223 56.100 -0.563 0.000 0.977 6 R CB 0.744 30.904 30.300 -0.234 0.000 1.168 6 R HN 0.423 nan 8.270 nan 0.000 0.482 7 F N 0.985 120.959 119.950 0.041 0.000 2.536 7 F HA 0.415 4.942 4.527 -0.000 0.000 0.322 7 F C -0.397 175.430 175.800 0.046 0.000 1.144 7 F CA -0.945 57.081 58.000 0.043 0.000 0.924 7 F CB 1.602 40.695 39.000 0.156 0.000 1.181 7 F HN 0.153 nan 8.300 nan 0.000 0.438 8 L N 4.538 125.800 121.223 0.065 0.000 2.333 8 L HA 0.492 4.832 4.340 -0.000 0.000 0.280 8 L C -1.463 175.554 176.870 0.246 0.000 1.004 8 L CA -0.614 54.294 54.840 0.113 0.000 0.820 8 L CB 1.472 43.535 42.059 0.007 0.000 1.247 8 L HN 0.779 nan 8.230 nan 0.000 0.416 9 W N 6.951 128.335 121.300 0.141 0.000 2.475 9 W HA 0.481 5.140 4.660 -0.000 0.000 0.317 9 W C -1.241 175.403 176.519 0.208 0.000 1.046 9 W CA -0.696 56.786 57.345 0.229 0.000 1.215 9 W CB 1.585 31.198 29.460 0.255 0.000 1.335 9 W HN 0.577 nan 8.180 nan 0.000 0.471 10 Q N 8.037 127.631 119.800 -0.344 0.000 2.414 10 Q HA 0.271 4.611 4.340 -0.000 0.000 0.256 10 Q C -2.489 173.291 176.000 -0.366 0.000 0.974 10 Q CA -1.862 53.776 55.803 -0.276 0.000 0.723 10 Q CB 2.545 31.242 28.738 -0.069 0.000 1.281 10 Q HN 0.123 nan 8.270 nan 0.000 0.470 11 P HA 0.271 nan 4.420 nan 0.000 0.293 11 P C -1.287 175.890 177.300 -0.204 0.000 1.300 11 P CA -0.394 62.491 63.100 -0.359 0.000 0.792 11 P CB 0.933 32.536 31.700 -0.162 0.000 0.925 12 K N 3.718 123.996 120.400 -0.203 0.000 2.502 12 K HA 0.419 4.739 4.320 -0.000 0.000 0.254 12 K C -0.467 176.068 176.600 -0.109 0.000 0.947 12 K CA -0.717 55.529 56.287 -0.069 0.000 0.834 12 K CB 1.855 34.400 32.500 0.074 0.000 1.112 12 K HN 0.282 nan 8.250 nan 0.000 0.427 13 R N 2.310 122.794 120.500 -0.027 0.000 2.295 13 R HA 0.184 4.523 4.340 -0.000 0.000 0.324 13 R C -0.612 175.776 176.300 0.147 0.000 0.968 13 R CA -0.473 55.648 56.100 0.035 0.000 0.837 13 R CB 1.130 31.562 30.300 0.221 0.000 1.133 13 R HN 0.592 nan 8.270 nan 0.000 0.450 14 E N 1.832 122.071 120.200 0.064 0.000 2.248 14 E HA 0.477 4.827 4.350 -0.000 0.000 0.267 14 E C -0.984 175.638 176.600 0.038 0.000 0.877 14 E CA -0.967 55.450 56.400 0.027 0.000 0.759 14 E CB 1.705 31.353 29.700 -0.086 0.000 1.182 14 E HN 0.347 nan 8.360 nan 0.000 0.418 15 c N 2.877 121.430 118.600 -0.079 0.000 2.303 15 c HA 0.418 4.988 4.570 -0.000 0.000 0.326 15 c C -0.349 173.353 174.090 -0.646 0.000 1.285 15 c CA -0.571 55.615 56.329 -0.238 0.000 1.675 15 c CB -0.375 41.991 42.510 -0.240 0.000 2.289 15 c HN 0.683 nan 8.230 nan 0.000 0.512 16 H N 2.247 121.077 119.070 -0.401 0.000 2.481 16 H HA 0.444 5.000 4.556 -0.000 0.000 0.333 16 H C -1.081 173.995 175.328 -0.420 0.000 1.066 16 H CA -0.121 55.750 56.048 -0.295 0.000 1.209 16 H CB 1.251 31.006 29.762 -0.012 0.000 1.445 16 H HN 0.520 nan 8.280 nan 0.000 0.488 17 F N 2.821 122.753 119.950 -0.029 0.000 2.458 17 F HA 0.369 4.896 4.527 -0.000 0.000 0.336 17 F C -0.437 175.217 175.800 -0.243 0.000 1.114 17 F CA -0.821 57.176 58.000 -0.005 0.000 0.987 17 F CB 1.070 40.091 39.000 0.035 0.000 1.130 17 F HN 0.304 nan 8.300 nan 0.000 0.458 18 F N 1.051 121.126 119.950 0.207 0.000 2.507 18 F HA 0.345 4.872 4.527 -0.000 0.000 0.325 18 F C 0.541 176.392 175.800 0.086 0.000 1.116 18 F CA -1.620 56.455 58.000 0.125 0.000 0.930 18 F CB 1.549 40.595 39.000 0.077 0.000 1.146 18 F HN 0.692 nan 8.300 nan 0.000 0.447 19 N N 2.020 120.848 118.700 0.214 0.000 2.738 19 N HA -0.212 4.528 4.740 -0.000 0.000 0.249 19 N C 0.769 176.327 175.510 0.080 0.000 1.047 19 N CA 0.381 53.508 53.050 0.128 0.000 0.707 19 N CB -0.754 37.803 38.487 0.117 0.000 0.937 19 N HN 1.252 nan 8.380 nan 0.000 0.545 20 G N -0.794 108.046 108.800 0.066 0.000 4.269 20 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.290 20 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.290 20 G C 0.363 175.141 174.900 -0.203 0.000 1.570 20 G CA 1.153 46.240 45.100 -0.021 0.000 1.072 20 G HN 1.138 nan 8.290 nan 0.000 0.681 21 T N -2.703 111.761 114.554 -0.150 0.000 3.488 21 T HA 0.662 5.012 4.350 -0.000 0.000 0.312 21 T C 1.326 176.031 174.700 0.007 0.000 0.931 21 T CA 1.461 63.484 62.100 -0.127 0.000 0.982 21 T CB 0.368 69.049 68.868 -0.312 0.000 1.198 21 T HN 1.572 nan 8.240 nan 0.000 0.545 22 E N 1.919 122.140 120.200 0.035 0.000 2.150 22 E HA 0.064 4.414 4.350 -0.000 0.000 0.193 22 E C 1.176 177.816 176.600 0.067 0.000 0.985 22 E CA 0.707 57.133 56.400 0.043 0.000 0.814 22 E CB -0.072 29.655 29.700 0.044 0.000 0.752 22 E HN 0.559 nan 8.360 nan 0.000 0.466 23 R N -0.652 119.924 120.500 0.127 0.000 2.514 23 R HA 0.515 4.855 4.340 -0.000 0.000 0.296 23 R C -1.861 174.592 176.300 0.254 0.000 1.012 23 R CA -0.319 55.857 56.100 0.127 0.000 0.897 23 R CB 2.084 32.411 30.300 0.045 0.000 1.184 23 R HN 0.186 nan 8.270 nan 0.000 0.440 24 V N 3.830 123.842 119.914 0.163 0.000 2.769 24 V HA 0.606 4.726 4.120 -0.000 0.000 0.312 24 V C -0.432 175.733 176.094 0.119 0.000 1.061 24 V CA -0.943 61.437 62.300 0.134 0.000 0.931 24 V CB 2.218 34.078 31.823 0.062 0.000 1.010 24 V HN 0.661 nan 8.190 nan 0.000 0.433 25 R N 2.419 123.009 120.500 0.151 0.000 2.514 25 R HA 0.507 4.847 4.340 -0.000 0.000 0.296 25 R C -1.986 174.481 176.300 0.278 0.000 1.012 25 R CA -0.480 55.728 56.100 0.181 0.000 0.897 25 R CB 1.460 31.851 30.300 0.151 0.000 1.184 25 R HN 0.605 nan 8.270 nan 0.000 0.440 26 F N 4.972 124.992 119.950 0.117 0.000 2.399 26 F HA 0.593 5.120 4.527 -0.000 0.000 0.334 26 F C -1.483 174.426 175.800 0.182 0.000 1.097 26 F CA -1.034 57.062 58.000 0.159 0.000 1.076 26 F CB 1.164 40.275 39.000 0.185 0.000 1.162 26 F HN 0.418 nan 8.300 nan 0.000 0.495 27 L N 5.351 126.236 121.223 -0.564 0.000 2.482 27 L HA 0.317 4.657 4.340 -0.000 0.000 0.269 27 L C -1.559 174.849 176.870 -0.770 0.000 0.967 27 L CA -0.367 54.179 54.840 -0.489 0.000 0.851 27 L CB 1.431 43.426 42.059 -0.106 0.000 1.242 27 L HN 0.550 nan 8.230 nan 0.000 0.404 28 D N 3.979 123.983 120.400 -0.661 0.000 2.412 28 D HA 0.393 5.033 4.640 -0.000 0.000 0.224 28 D C -0.382 175.761 176.300 -0.263 0.000 1.093 28 D CA -0.196 53.526 54.000 -0.463 0.000 0.850 28 D CB 0.676 41.360 40.800 -0.193 0.000 1.046 28 D HN 0.327 nan 8.370 nan 0.000 0.507 29 R N 2.539 122.818 120.500 -0.367 0.000 2.664 29 R HA 0.546 4.886 4.340 -0.000 0.000 0.286 29 R C -0.981 174.945 176.300 -0.624 0.000 0.967 29 R CA -0.627 55.270 56.100 -0.340 0.000 0.933 29 R CB 1.452 31.660 30.300 -0.152 0.000 1.146 29 R HN 0.346 nan 8.270 nan 0.000 0.468 30 Y N 1.917 122.005 120.300 -0.354 0.000 2.373 30 Y HA 0.440 4.990 4.550 -0.000 0.000 0.336 30 Y C -0.943 174.624 175.900 -0.556 0.000 0.979 30 Y CA -0.671 57.213 58.100 -0.359 0.000 1.080 30 Y CB 1.356 39.819 38.460 0.005 0.000 1.190 30 Y HN 0.393 nan 8.280 nan 0.000 0.446 31 F N 2.869 122.741 119.950 -0.130 0.000 2.482 31 F HA 0.367 4.894 4.527 -0.000 0.000 0.331 31 F C -0.816 175.098 175.800 0.190 0.000 1.115 31 F CA -1.300 56.725 58.000 0.042 0.000 0.955 31 F CB 1.211 40.196 39.000 -0.025 0.000 1.136 31 F HN 0.373 nan 8.300 nan 0.000 0.452 32 Y N 4.995 125.551 120.300 0.427 0.000 2.342 32 Y HA 0.371 4.921 4.550 -0.000 0.000 0.338 32 Y C 0.667 176.765 175.900 0.330 0.000 0.965 32 Y CA -0.798 57.594 58.100 0.487 0.000 1.159 32 Y CB 0.160 38.876 38.460 0.427 0.000 1.157 32 Y HN 0.781 nan 8.280 nan 0.000 0.486 33 N N 2.745 121.203 118.700 -0.402 0.000 2.635 33 N HA -0.368 4.372 4.740 -0.000 0.000 0.174 33 N C 0.400 175.887 175.510 -0.038 0.000 0.435 33 N CA 2.270 55.151 53.050 -0.281 0.000 1.657 33 N CB -0.793 37.486 38.487 -0.346 0.000 1.371 33 N HN 0.849 nan 8.380 nan 0.000 0.396 34 Q N 1.481 121.302 119.800 0.035 0.000 2.118 34 Q HA 0.333 4.673 4.340 -0.000 0.000 0.219 34 Q C -0.691 175.421 176.000 0.186 0.000 0.794 34 Q CA 0.485 56.339 55.803 0.085 0.000 1.035 34 Q CB 0.868 29.626 28.738 0.034 0.000 1.177 34 Q HN 0.550 nan 8.270 nan 0.000 0.478 35 E N 1.331 121.678 120.200 0.245 0.000 2.165 35 E HA 0.235 4.585 4.350 -0.000 0.000 0.266 35 E C -1.085 175.685 176.600 0.284 0.000 0.889 35 E CA -0.595 55.958 56.400 0.256 0.000 0.756 35 E CB 1.401 31.238 29.700 0.228 0.000 1.131 35 E HN 0.302 nan 8.360 nan 0.000 0.411 36 E N 1.523 121.841 120.200 0.196 0.000 2.344 36 E HA 0.154 4.504 4.350 -0.000 0.000 0.270 36 E C 0.805 177.393 176.600 -0.019 0.000 1.021 36 E CA 0.604 56.876 56.400 -0.213 0.000 0.887 36 E CB 0.759 30.216 29.700 -0.404 0.000 0.997 36 E HN 0.609 nan 8.360 nan 0.000 0.429 37 S N 3.383 119.109 115.700 0.044 0.000 2.502 37 S HA 0.113 4.583 4.470 -0.000 0.000 0.228 37 S C 0.406 175.076 174.600 0.117 0.000 1.061 37 S CA 0.104 58.382 58.200 0.130 0.000 0.935 37 S CB 0.869 64.207 63.200 0.231 0.000 0.809 37 S HN 0.339 nan 8.310 nan 0.000 0.510 38 V N 1.916 121.937 119.914 0.178 0.000 3.120 38 V HA 0.777 4.897 4.120 -0.000 0.000 0.303 38 V C -1.917 174.408 176.094 0.385 0.000 1.238 38 V CA -0.864 61.591 62.300 0.259 0.000 1.008 38 V CB 2.234 34.215 31.823 0.263 0.000 1.064 38 V HN 0.819 nan 8.190 nan 0.000 0.434 39 R N 4.317 125.036 120.500 0.365 0.000 2.692 39 R HA 0.506 4.846 4.340 -0.000 0.000 0.269 39 R C -2.638 173.805 176.300 0.238 0.000 1.030 39 R CA -0.559 55.722 56.100 0.300 0.000 0.882 39 R CB 1.868 32.203 30.300 0.058 0.000 1.250 39 R HN 0.818 nan 8.270 nan 0.000 0.465 40 F N 2.282 122.172 119.950 -0.099 0.000 2.467 40 F HA 0.415 4.942 4.527 -0.000 0.000 0.336 40 F C -1.213 174.417 175.800 -0.282 0.000 1.123 40 F CA -0.727 57.044 58.000 -0.382 0.000 0.964 40 F CB 1.747 40.236 39.000 -0.852 0.000 1.136 40 F HN 0.608 nan 8.300 nan 0.000 0.447 41 D N 3.511 123.386 120.400 -0.875 0.000 2.440 41 D HA 0.164 4.803 4.640 -0.000 0.000 0.239 41 D C 0.885 176.731 176.300 -0.756 0.000 1.084 41 D CA -0.028 53.639 54.000 -0.556 0.000 0.843 41 D CB 1.876 42.477 40.800 -0.331 0.000 1.097 41 D HN 0.606 nan 8.370 nan 0.000 0.531 42 S N 2.906 118.436 115.700 -0.284 0.000 2.400 42 S HA -0.259 4.211 4.470 -0.000 0.000 0.234 42 S C 1.192 175.723 174.600 -0.116 0.000 1.049 42 S CA 1.101 59.309 58.200 0.013 0.000 1.039 42 S CB -0.106 63.272 63.200 0.298 0.000 0.856 42 S HN 0.472 nan 8.310 nan 0.000 0.465 43 D N 0.349 120.663 120.400 -0.144 0.000 2.378 43 D HA 0.119 4.759 4.640 -0.000 0.000 0.222 43 D C 1.528 177.735 176.300 -0.156 0.000 0.980 43 D CA 0.363 54.288 54.000 -0.124 0.000 0.907 43 D CB 0.223 40.951 40.800 -0.119 0.000 0.899 43 D HN 0.424 nan 8.370 nan 0.000 0.527 44 V N -1.492 118.269 119.914 -0.254 0.000 3.151 44 V HA 0.263 4.383 4.120 -0.000 0.000 0.241 44 V C 1.782 177.752 176.094 -0.206 0.000 1.173 44 V CA 0.881 63.045 62.300 -0.226 0.000 1.154 44 V CB 0.941 32.605 31.823 -0.265 0.000 0.898 44 V HN 0.273 nan 8.190 nan 0.000 0.473 45 G N 1.240 109.846 108.800 -0.323 0.000 2.213 45 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.226 45 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.226 45 G C 0.142 175.055 174.900 0.022 0.000 0.992 45 G CA 0.364 45.407 45.100 -0.095 0.000 0.632 45 G HN 0.721 nan 8.290 nan 0.000 0.511 46 E N -0.637 119.446 120.200 -0.195 0.000 2.423 46 E HA 0.634 4.984 4.350 -0.000 0.000 0.280 46 E C -0.870 175.734 176.600 0.006 0.000 1.030 46 E CA -1.332 55.126 56.400 0.096 0.000 0.812 46 E CB 0.621 30.430 29.700 0.182 0.000 1.313 46 E HN 0.070 nan 8.360 nan 0.000 0.456 47 F N 0.889 121.042 119.950 0.338 0.000 2.496 47 F HA 0.345 4.871 4.527 -0.000 0.000 0.344 47 F C 0.975 176.866 175.800 0.153 0.000 1.155 47 F CA 0.181 58.366 58.000 0.308 0.000 1.302 47 F CB 0.560 39.806 39.000 0.410 0.000 1.159 47 F HN 0.163 nan 8.300 nan 0.000 0.595 48 R N 1.030 121.714 120.500 0.305 0.000 2.651 48 R HA 0.617 4.957 4.340 -0.000 0.000 0.278 48 R C -1.265 175.131 176.300 0.160 0.000 1.010 48 R CA -1.189 55.010 56.100 0.166 0.000 0.896 48 R CB 1.913 32.255 30.300 0.069 0.000 1.211 48 R HN 0.656 nan 8.270 nan 0.000 0.456 49 A N 2.063 124.944 122.820 0.103 0.000 2.276 49 A HA 0.368 4.688 4.320 -0.000 0.000 0.300 49 A C 1.285 178.903 177.584 0.056 0.000 1.235 49 A CA -0.564 51.518 52.037 0.075 0.000 0.867 49 A CB 0.415 19.436 19.000 0.035 0.000 1.137 49 A HN 0.590 nan 8.150 nan 0.000 0.527 50 V N 1.292 121.240 119.914 0.056 0.000 2.446 50 V HA 0.082 4.202 4.120 -0.000 0.000 0.244 50 V C 1.064 177.183 176.094 0.041 0.000 1.039 50 V CA 1.689 64.013 62.300 0.040 0.000 1.045 50 V CB -1.447 30.393 31.823 0.028 0.000 0.681 50 V HN 0.956 nan 8.190 nan 0.000 0.459 51 T N -3.442 111.140 114.554 0.048 0.000 2.885 51 T HA 0.671 5.021 4.350 -0.000 0.000 0.285 51 T C 0.963 175.681 174.700 0.030 0.000 1.019 51 T CA 0.258 62.387 62.100 0.047 0.000 1.010 51 T CB 1.867 70.778 68.868 0.072 0.000 1.022 51 T HN 0.595 nan 8.240 nan 0.000 0.466 52 E N 1.406 121.617 120.200 0.020 0.000 2.233 52 E HA -0.096 4.254 4.350 -0.000 0.000 0.199 52 E C 1.857 178.447 176.600 -0.018 0.000 1.004 52 E CA 1.489 57.889 56.400 -0.000 0.000 0.819 52 E CB -0.848 28.851 29.700 -0.002 0.000 0.738 52 E HN 0.762 nan 8.360 nan 0.000 0.478 53 L N -0.481 120.738 121.223 -0.007 0.000 2.187 53 L HA -0.050 4.290 4.340 -0.000 0.000 0.213 53 L C 2.583 179.414 176.870 -0.065 0.000 1.100 53 L CA 1.534 56.351 54.840 -0.038 0.000 0.765 53 L CB -0.373 41.683 42.059 -0.005 0.000 0.904 53 L HN 0.513 nan 8.230 nan 0.000 0.437 54 G N -1.656 107.124 108.800 -0.034 0.000 2.887 54 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.211 54 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.211 54 G C 1.516 176.351 174.900 -0.109 0.000 1.152 54 G CA -0.166 44.894 45.100 -0.067 0.000 0.769 54 G HN 0.201 nan 8.290 nan 0.000 0.541 55 R N 0.899 121.354 120.500 -0.075 0.000 2.133 55 R HA -0.155 4.185 4.340 -0.000 0.000 0.245 55 R C -0.197 176.028 176.300 -0.125 0.000 1.137 55 R CA 2.369 58.425 56.100 -0.073 0.000 0.947 55 R CB -0.764 29.504 30.300 -0.053 0.000 0.865 55 R HN 0.293 nan 8.270 nan 0.000 0.437 56 P HA -0.161 nan 4.420 nan 0.000 0.216 56 P C 0.147 177.261 177.300 -0.309 0.000 1.153 56 P CA 1.605 64.581 63.100 -0.207 0.000 0.858 56 P CB -0.056 31.509 31.700 -0.226 0.000 0.789 57 D N -0.509 119.610 120.400 -0.467 0.000 2.120 57 D HA -0.045 4.595 4.640 -0.000 0.000 0.202 57 D C 2.043 177.933 176.300 -0.682 0.000 0.972 57 D CA 1.245 54.709 54.000 -0.893 0.000 0.837 57 D CB -0.844 39.135 40.800 -1.368 0.000 0.989 57 D HN 0.060 nan 8.370 nan 0.000 0.469 58 A N 1.390 124.015 122.820 -0.324 0.000 1.948 58 A HA -0.256 4.064 4.320 -0.000 0.000 0.220 58 A C 2.113 179.687 177.584 -0.016 0.000 1.177 58 A CA 1.762 53.775 52.037 -0.041 0.000 0.636 58 A CB -0.641 18.402 19.000 0.073 0.000 0.815 58 A HN 0.183 nan 8.150 nan 0.000 0.449 59 E N -2.140 118.024 120.200 -0.060 0.000 2.072 59 E HA -0.134 4.216 4.350 -0.000 0.000 0.190 59 E C 1.831 178.423 176.600 -0.014 0.000 0.982 59 E CA 1.297 57.687 56.400 -0.017 0.000 0.803 59 E CB -0.254 29.431 29.700 -0.024 0.000 0.755 59 E HN 0.794 nan 8.360 nan 0.000 0.453 60 Y N -0.133 120.050 120.300 -0.196 0.000 2.114 60 Y HA -0.223 4.327 4.550 -0.000 0.000 0.284 60 Y C 1.703 177.568 175.900 -0.059 0.000 1.119 60 Y CA 1.448 59.449 58.100 -0.165 0.000 1.108 60 Y CB -0.350 37.945 38.460 -0.274 0.000 0.995 60 Y HN 0.092 nan 8.280 nan 0.000 0.491 61 W N 1.226 122.405 121.300 -0.200 0.000 2.321 61 W HA -0.237 4.423 4.660 -0.000 0.000 0.285 61 W C 2.027 178.353 176.519 -0.323 0.000 1.213 61 W CA 1.308 58.387 57.345 -0.444 0.000 1.205 61 W CB -1.301 27.612 29.460 -0.912 0.000 1.134 61 W HN 0.273 nan 8.180 nan 0.000 0.549 62 N N -0.298 118.431 118.700 0.048 0.000 2.409 62 N HA -0.120 4.620 4.740 -0.000 0.000 0.179 62 N C 2.009 177.542 175.510 0.037 0.000 1.032 62 N CA 1.560 54.703 53.050 0.156 0.000 0.898 62 N CB -0.366 38.226 38.487 0.176 0.000 0.971 62 N HN 0.156 nan 8.380 nan 0.000 0.441 63 S N -0.045 115.600 115.700 -0.091 0.000 2.414 63 S HA -0.006 4.464 4.470 -0.000 0.000 0.227 63 S C 0.658 175.169 174.600 -0.148 0.000 1.022 63 S CA 0.334 58.458 58.200 -0.127 0.000 0.958 63 S CB -0.009 63.079 63.200 -0.187 0.000 0.797 63 S HN 0.125 nan 8.310 nan 0.000 0.493 64 Q N 1.294 120.959 119.800 -0.225 0.000 2.314 64 Q HA 0.374 4.714 4.340 -0.000 0.000 0.257 64 Q C 1.219 177.191 176.000 -0.047 0.000 0.975 64 Q CA 0.256 55.965 55.803 -0.157 0.000 0.933 64 Q CB 1.371 29.972 28.738 -0.228 0.000 1.195 64 Q HN 0.546 nan 8.270 nan 0.000 0.426 65 K N 3.969 124.355 120.400 -0.022 0.000 2.063 65 K HA -0.202 4.118 4.320 -0.000 0.000 0.208 65 K C 1.260 177.865 176.600 0.009 0.000 1.048 65 K CA 2.144 58.436 56.287 0.008 0.000 0.928 65 K CB -0.711 31.792 32.500 0.006 0.000 0.713 65 K HN 0.822 nan 8.250 nan 0.000 0.442 66 D N 0.438 120.834 120.400 -0.006 0.000 2.144 66 D HA -0.134 4.506 4.640 -0.000 0.000 0.199 66 D C 1.823 178.113 176.300 -0.017 0.000 0.984 66 D CA 1.347 55.340 54.000 -0.011 0.000 0.834 66 D CB -0.290 40.502 40.800 -0.013 0.000 0.955 66 D HN 0.550 nan 8.370 nan 0.000 0.465 67 I N -0.091 120.469 120.570 -0.016 0.000 2.676 67 I HA -0.155 4.015 4.170 -0.000 0.000 0.259 67 I C 2.252 178.402 176.117 0.055 0.000 1.194 67 I CA 0.161 61.447 61.300 -0.022 0.000 1.473 67 I CB 0.021 37.975 38.000 -0.077 0.000 1.096 67 I HN 0.017 nan 8.210 nan 0.000 0.443 68 L N 0.925 122.202 121.223 0.090 0.000 2.162 68 L HA -0.104 4.236 4.340 -0.000 0.000 0.205 68 L C 2.947 179.827 176.870 0.017 0.000 1.086 68 L CA 2.222 57.138 54.840 0.127 0.000 0.778 68 L CB -1.454 40.704 42.059 0.165 0.000 0.928 68 L HN 0.300 nan 8.230 nan 0.000 0.446 69 E N -0.626 119.577 120.200 0.005 0.000 2.072 69 E HA -0.250 4.100 4.350 -0.000 0.000 0.190 69 E C 1.960 178.523 176.600 -0.060 0.000 0.982 69 E CA 1.147 57.539 56.400 -0.014 0.000 0.803 69 E CB -0.661 29.035 29.700 -0.006 0.000 0.755 69 E HN 0.529 nan 8.360 nan 0.000 0.453 70 Q N -0.289 119.466 119.800 -0.076 0.000 2.077 70 Q HA -0.163 4.177 4.340 -0.000 0.000 0.206 70 Q C 2.465 178.349 176.000 -0.193 0.000 0.989 70 Q CA 2.123 57.857 55.803 -0.115 0.000 0.853 70 Q CB -0.380 28.296 28.738 -0.104 0.000 0.907 70 Q HN 0.547 nan 8.270 nan 0.000 0.418 71 A N 0.999 123.661 122.820 -0.263 0.000 1.929 71 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 71 A C 2.049 179.384 177.584 -0.415 0.000 1.176 71 A CA 1.042 52.773 52.037 -0.511 0.000 0.628 71 A CB -0.347 18.013 19.000 -1.065 0.000 0.816 71 A HN 0.347 nan 8.150 nan 0.000 0.444 72 R N -0.515 119.870 120.500 -0.191 0.000 2.148 72 R HA 0.030 4.370 4.340 -0.000 0.000 0.223 72 R C 2.067 178.375 176.300 0.014 0.000 1.088 72 R CA 1.044 57.172 56.100 0.048 0.000 0.985 72 R CB -0.307 30.052 30.300 0.098 0.000 0.880 72 R HN 0.487 nan 8.270 nan 0.000 0.451 73 A N 1.043 123.827 122.820 -0.060 0.000 2.132 73 A HA 0.216 4.536 4.320 -0.000 0.000 0.213 73 A C 2.271 179.794 177.584 -0.101 0.000 1.154 73 A CA 0.754 52.758 52.037 -0.055 0.000 0.753 73 A CB -0.103 18.864 19.000 -0.054 0.000 0.826 73 A HN 0.276 nan 8.150 nan 0.000 0.469 74 A N -0.175 122.509 122.820 -0.226 0.000 1.940 74 A HA -0.174 4.146 4.320 -0.000 0.000 0.221 74 A C 2.161 179.605 177.584 -0.234 0.000 1.190 74 A CA 1.996 53.784 52.037 -0.415 0.000 0.647 74 A CB -1.057 17.242 19.000 -1.168 0.000 0.821 74 A HN 0.472 nan 8.150 nan 0.000 0.457 75 V N 0.012 119.857 119.914 -0.115 0.000 2.453 75 V HA -0.261 3.859 4.120 -0.000 0.000 0.252 75 V C 2.047 178.164 176.094 0.039 0.000 1.068 75 V CA 2.531 64.840 62.300 0.014 0.000 1.070 75 V CB -0.500 31.369 31.823 0.076 0.000 0.664 75 V HN 0.598 nan 8.190 nan 0.000 0.461 76 D N -0.859 119.554 120.400 0.023 0.000 2.394 76 D HA -0.056 4.584 4.640 -0.000 0.000 0.237 76 D C 2.194 178.527 176.300 0.054 0.000 1.028 76 D CA 1.778 55.803 54.000 0.042 0.000 0.937 76 D CB -0.577 40.238 40.800 0.026 0.000 1.072 76 D HN 0.558 nan 8.370 nan 0.000 0.457 77 T N -1.603 112.964 114.554 0.023 0.000 3.025 77 T HA -0.187 4.163 4.350 -0.000 0.000 0.270 77 T C 1.630 176.384 174.700 0.090 0.000 1.126 77 T CA 0.977 63.088 62.100 0.018 0.000 1.105 77 T CB -0.143 68.710 68.868 -0.026 0.000 0.884 77 T HN 0.179 nan 8.240 nan 0.000 0.522 78 Y N -0.850 119.419 120.300 -0.052 0.000 3.011 78 Y HA 0.294 4.844 4.550 -0.000 0.000 0.231 78 Y C 2.464 178.416 175.900 0.086 0.000 0.983 78 Y CA -0.502 57.586 58.100 -0.019 0.000 1.429 78 Y CB -0.181 38.171 38.460 -0.179 0.000 1.491 78 Y HN 0.191 nan 8.280 nan 0.000 0.444 79 c N 2.075 120.671 118.600 -0.006 0.000 2.413 79 c HA -0.130 4.440 4.570 -0.000 0.000 0.278 79 c C 2.702 176.947 174.090 0.257 0.000 1.224 79 c CA 1.708 58.065 56.329 0.047 0.000 1.732 79 c CB -1.119 41.432 42.510 0.069 0.000 2.050 79 c HN 0.527 nan 8.230 nan 0.000 0.463 80 R N -0.507 120.121 120.500 0.213 0.000 2.066 80 R HA -0.136 4.204 4.340 -0.000 0.000 0.232 80 R C 2.129 178.512 176.300 0.138 0.000 1.131 80 R CA 1.845 58.050 56.100 0.174 0.000 0.955 80 R CB -0.753 29.612 30.300 0.107 0.000 0.851 80 R HN 0.704 nan 8.270 nan 0.000 0.432 81 H N 1.521 120.616 119.070 0.042 0.000 2.251 81 H HA -0.127 4.429 4.556 -0.000 0.000 0.294 81 H C 1.809 177.148 175.328 0.018 0.000 1.078 81 H CA 2.199 58.263 56.048 0.027 0.000 1.246 81 H CB -0.293 29.483 29.762 0.024 0.000 1.358 81 H HN 0.072 nan 8.280 nan 0.000 0.488 82 N N -0.425 118.246 118.700 -0.048 0.000 2.091 82 N HA -0.229 4.511 4.740 -0.000 0.000 0.193 82 N C 1.842 177.278 175.510 -0.124 0.000 1.021 82 N CA 1.542 54.507 53.050 -0.141 0.000 0.862 82 N CB -0.832 37.562 38.487 -0.155 0.000 1.018 82 N HN 0.504 nan 8.380 nan 0.000 0.429 83 Y N 1.012 121.181 120.300 -0.218 0.000 2.224 83 Y HA -0.066 4.484 4.550 -0.000 0.000 0.289 83 Y C 2.284 177.998 175.900 -0.311 0.000 1.146 83 Y CA 1.755 59.637 58.100 -0.363 0.000 1.182 83 Y CB -0.645 37.454 38.460 -0.603 0.000 0.983 83 Y HN 0.036 nan 8.280 nan 0.000 0.524 84 G N -1.068 107.752 108.800 0.034 0.000 2.448 84 G HA2 -0.147 3.812 3.960 -0.000 0.000 0.218 84 G HA3 -0.147 3.812 3.960 -0.000 0.000 0.218 84 G C 1.514 176.327 174.900 -0.146 0.000 1.135 84 G CA 1.021 46.105 45.100 -0.026 0.000 0.784 84 G HN 0.350 nan 8.290 nan 0.000 0.543 85 V N 0.633 120.412 119.914 -0.225 0.000 2.871 85 V HA -0.042 4.078 4.120 -0.000 0.000 0.256 85 V C 2.420 178.427 176.094 -0.144 0.000 1.082 85 V CA 1.649 63.838 62.300 -0.185 0.000 1.105 85 V CB 0.465 32.150 31.823 -0.230 0.000 0.713 85 V HN 0.425 nan 8.190 nan 0.000 0.473 86 V N -2.238 117.461 119.914 -0.357 0.000 3.432 86 V HA 0.249 4.369 4.120 -0.000 0.000 0.298 86 V C 1.878 177.413 176.094 -0.931 0.000 1.464 86 V CA 0.785 62.582 62.300 -0.837 0.000 1.046 86 V CB 0.332 31.670 31.823 -0.808 0.000 0.887 86 V HN 0.529 nan 8.190 nan 0.000 0.441 87 E N 2.995 122.824 120.200 -0.617 0.000 2.130 87 E HA -0.297 4.053 4.350 -0.000 0.000 0.196 87 E C 2.091 178.449 176.600 -0.404 0.000 0.998 87 E CA 2.502 58.555 56.400 -0.577 0.000 0.806 87 E CB -0.368 29.074 29.700 -0.429 0.000 0.738 87 E HN 0.868 nan 8.360 nan 0.000 0.459 88 S N 0.681 116.209 115.700 -0.286 0.000 2.370 88 S HA -0.207 4.263 4.470 -0.000 0.000 0.226 88 S C 1.655 176.218 174.600 -0.061 0.000 1.033 88 S CA 1.310 59.447 58.200 -0.105 0.000 1.011 88 S CB -0.843 62.380 63.200 0.038 0.000 0.852 88 S HN 0.568 nan 8.310 nan 0.000 0.457 89 F N 1.687 121.522 119.950 -0.192 0.000 2.639 89 F HA 0.546 5.073 4.527 -0.000 0.000 0.302 89 F C 1.378 176.981 175.800 -0.328 0.000 1.097 89 F CA -0.034 57.813 58.000 -0.254 0.000 1.294 89 F CB -0.433 38.392 39.000 -0.291 0.000 1.027 89 F HN 0.377 nan 8.300 nan 0.000 0.550 90 T N -3.967 110.320 114.554 -0.446 0.000 3.409 90 T HA 0.109 4.459 4.350 -0.000 0.000 0.242 90 T C 1.479 176.140 174.700 -0.065 0.000 1.000 90 T CA 0.846 62.784 62.100 -0.269 0.000 1.180 90 T CB -0.768 67.899 68.868 -0.334 0.000 1.210 90 T HN -0.051 nan 8.240 nan 0.000 0.373 91 V N 2.603 122.384 119.914 -0.221 0.000 2.407 91 V HA -0.095 4.025 4.120 -0.000 0.000 0.248 91 V C 2.570 178.631 176.094 -0.054 0.000 1.055 91 V CA 1.765 63.970 62.300 -0.158 0.000 1.049 91 V CB -0.771 30.841 31.823 -0.352 0.000 0.662 91 V HN 0.528 nan 8.190 nan 0.000 0.455 92 Q N -0.168 119.585 119.800 -0.079 0.000 2.360 92 Q HA 0.097 4.437 4.340 -0.000 0.000 0.202 92 Q C 1.253 177.268 176.000 0.025 0.000 0.915 92 Q CA -0.148 55.640 55.803 -0.026 0.000 0.943 92 Q CB -0.052 28.657 28.738 -0.048 0.000 1.064 92 Q HN 0.676 nan 8.270 nan 0.000 0.511 93 R N 1.325 121.853 120.500 0.047 0.000 2.449 93 R HA 0.186 4.526 4.340 -0.000 0.000 0.296 93 R C -0.754 175.683 176.300 0.228 0.000 1.047 93 R CA 0.242 56.387 56.100 0.075 0.000 1.018 93 R CB 0.436 30.703 30.300 -0.055 0.000 0.962 93 R HN -0.193 nan 8.270 nan 0.000 0.428 94 R N 3.147 123.757 120.500 0.184 0.000 2.538 94 R HA 0.417 4.756 4.340 -0.000 0.000 0.292 94 R C -1.648 174.793 176.300 0.235 0.000 1.008 94 R CA -0.611 55.631 56.100 0.236 0.000 0.896 94 R CB 2.442 32.826 30.300 0.140 0.000 1.187 94 R HN 0.436 nan 8.270 nan 0.000 0.440 95 V N 2.950 123.066 119.914 0.337 0.000 2.577 95 V HA 0.349 4.469 4.120 -0.000 0.000 0.303 95 V C -0.358 175.903 176.094 0.279 0.000 1.042 95 V CA -0.932 61.530 62.300 0.270 0.000 0.872 95 V CB 1.797 33.788 31.823 0.279 0.000 0.998 95 V HN 0.682 nan 8.190 nan 0.000 0.423 96 Q N 4.963 124.871 119.800 0.180 0.000 2.332 96 Q HA 0.319 4.659 4.340 -0.000 0.000 0.263 96 Q C -2.267 173.777 176.000 0.073 0.000 0.979 96 Q CA -1.360 54.513 55.803 0.117 0.000 0.885 96 Q CB 1.383 30.172 28.738 0.084 0.000 1.218 96 Q HN 0.491 nan 8.270 nan 0.000 0.405 97 P HA 0.036 nan 4.420 nan 0.000 0.271 97 P C -1.130 176.182 177.300 0.020 0.000 1.244 97 P CA -0.044 63.035 63.100 -0.035 0.000 0.793 97 P CB 0.502 32.007 31.700 -0.325 0.000 0.984 98 K N 1.285 121.718 120.400 0.055 0.000 2.675 98 K HA 0.276 4.596 4.320 -0.000 0.000 0.224 98 K C -1.493 175.133 176.600 0.044 0.000 1.003 98 K CA -0.569 55.749 56.287 0.052 0.000 1.034 98 K CB 0.678 33.224 32.500 0.076 0.000 1.218 98 K HN 0.150 nan 8.250 nan 0.000 0.507 99 V N 2.708 122.627 119.914 0.009 0.000 2.583 99 V HA 0.447 4.567 4.120 -0.000 0.000 0.287 99 V C 0.325 176.444 176.094 0.043 0.000 1.051 99 V CA -0.288 62.012 62.300 0.001 0.000 1.010 99 V CB 1.369 33.160 31.823 -0.053 0.000 0.988 99 V HN 0.636 nan 8.190 nan 0.000 0.478 100 T N 3.679 118.278 114.554 0.074 0.000 2.921 100 T HA 0.576 4.926 4.350 -0.000 0.000 0.297 100 T C -0.714 174.076 174.700 0.150 0.000 1.013 100 T CA -0.411 61.777 62.100 0.147 0.000 0.990 100 T CB 1.872 70.870 68.868 0.217 0.000 1.023 100 T HN 0.387 nan 8.240 nan 0.000 0.447 101 V N 4.568 124.587 119.914 0.175 0.000 2.555 101 V HA 0.824 4.944 4.120 -0.000 0.000 0.302 101 V C -1.267 174.929 176.094 0.171 0.000 1.038 101 V CA -0.820 61.546 62.300 0.110 0.000 0.887 101 V CB 1.083 33.009 31.823 0.172 0.000 0.991 101 V HN 0.958 nan 8.190 nan 0.000 0.434 102 Y N 3.904 124.195 120.300 -0.014 0.000 2.521 102 Y HA 0.750 5.300 4.550 -0.000 0.000 0.326 102 Y C -3.323 172.422 175.900 -0.259 0.000 1.176 102 Y CA -2.610 55.419 58.100 -0.119 0.000 1.079 102 Y CB 1.503 39.953 38.460 -0.017 0.000 1.341 102 Y HN 0.442 nan 8.280 nan 0.000 0.456 103 P HA 0.332 nan 4.420 nan 0.000 0.281 103 P C -0.732 176.574 177.300 0.010 0.000 1.249 103 P CA -0.363 62.539 63.100 -0.329 0.000 0.810 103 P CB 1.851 33.258 31.700 -0.487 0.000 1.008 104 S N 0.933 116.618 115.700 -0.026 0.000 2.578 104 S HA 0.510 4.979 4.470 -0.000 0.000 0.283 104 S C -0.630 173.978 174.600 0.014 0.000 1.195 104 S CA -0.750 57.489 58.200 0.065 0.000 1.050 104 S CB 0.323 63.551 63.200 0.047 0.000 1.012 104 S HN 0.382 nan 8.310 nan 0.000 0.511 105 K N 0.231 120.648 120.400 0.029 0.000 6.826 105 K HA -0.114 4.206 4.320 -0.000 0.000 0.788 105 K C -0.946 175.662 176.600 0.014 0.000 2.287 105 K CA 0.586 56.883 56.287 0.016 0.000 1.704 105 K CB -1.141 31.367 32.500 0.013 0.000 2.053 105 K HN 0.794 nan 8.250 nan 0.000 0.296 106 T N 3.036 117.602 114.554 0.020 0.000 3.162 106 T HA 0.394 4.743 4.350 -0.000 0.000 0.316 106 T C 0.267 174.973 174.700 0.009 0.000 1.182 106 T CA 0.285 62.404 62.100 0.031 0.000 1.015 106 T CB 0.601 69.491 68.868 0.037 0.000 1.089 106 T HN 0.507 nan 8.240 nan 0.000 0.646 107 Q N 2.389 122.190 119.800 0.001 0.000 2.248 107 Q HA 0.853 5.193 4.340 -0.000 0.000 0.263 107 Q C -1.732 174.249 176.000 -0.033 0.000 1.007 107 Q CA -1.718 54.058 55.803 -0.044 0.000 0.877 107 Q CB -0.618 28.081 28.738 -0.065 0.000 1.315 107 Q HN 0.641 nan 8.270 nan 0.000 0.454 108 P HA 0.745 nan 4.420 nan 0.000 0.272 108 P C 0.243 177.531 177.300 -0.020 0.000 1.240 108 P CA 0.445 63.504 63.100 -0.069 0.000 0.791 108 P CB 0.012 31.637 31.700 -0.125 0.000 0.978 109 L N -0.181 121.058 121.223 0.026 0.000 2.461 109 L HA 0.569 4.909 4.340 -0.000 0.000 0.272 109 L C 1.687 178.606 176.870 0.082 0.000 1.197 109 L CA 1.132 56.016 54.840 0.074 0.000 0.836 109 L CB -1.363 40.737 42.059 0.069 0.000 1.105 109 L HN 1.737 nan 8.230 nan 0.000 0.477 110 Q N 0.141 120.012 119.800 0.118 0.000 2.464 110 Q HA -0.187 4.153 4.340 -0.000 0.000 0.246 110 Q C 0.454 176.564 176.000 0.184 0.000 0.763 110 Q CA 1.708 57.588 55.803 0.129 0.000 1.233 110 Q CB -2.953 25.848 28.738 0.104 0.000 1.361 110 Q HN 1.316 nan 8.270 nan 0.000 0.699 111 H N -1.287 117.778 119.070 -0.008 0.000 2.810 111 H HA 0.634 5.190 4.556 -0.000 0.000 0.316 111 H C 0.483 175.779 175.328 -0.052 0.000 1.426 111 H CA -0.277 55.729 56.048 -0.070 0.000 1.413 111 H CB 1.276 30.943 29.762 -0.158 0.000 1.874 111 H HN 0.805 nan 8.280 nan 0.000 0.737 112 H N -0.015 119.069 119.070 0.023 0.000 2.562 112 H HA 0.327 4.883 4.556 -0.000 0.000 0.352 112 H C -0.731 174.594 175.328 -0.005 0.000 1.125 112 H CA -0.484 55.554 56.048 -0.017 0.000 1.379 112 H CB 0.606 30.331 29.762 -0.062 0.000 1.464 112 H HN 0.479 nan 8.280 nan 0.000 0.563 113 N N 1.197 119.970 118.700 0.122 0.000 2.732 113 N HA 0.410 5.150 4.740 -0.000 0.000 0.259 113 N C -2.021 173.430 175.510 -0.098 0.000 1.402 113 N CA -0.901 52.153 53.050 0.006 0.000 0.829 113 N CB 1.768 40.199 38.487 -0.094 0.000 1.495 113 N HN 0.419 nan 8.380 nan 0.000 0.511 114 L N 2.773 123.898 121.223 -0.164 0.000 2.377 114 L HA 0.521 4.861 4.340 -0.000 0.000 0.270 114 L C -1.504 175.145 176.870 -0.367 0.000 0.991 114 L CA -0.426 54.270 54.840 -0.240 0.000 0.851 114 L CB 1.143 43.117 42.059 -0.141 0.000 1.218 114 L HN 0.468 nan 8.230 nan 0.000 0.420 115 L N 5.172 126.061 121.223 -0.557 0.000 2.281 115 L HA 0.484 4.824 4.340 -0.000 0.000 0.285 115 L C -0.385 176.186 176.870 -0.499 0.000 1.074 115 L CA 0.049 54.472 54.840 -0.695 0.000 0.817 115 L CB 1.529 42.956 42.059 -1.053 0.000 1.168 115 L HN 0.286 nan 8.230 nan 0.000 0.434 116 V N 2.912 122.545 119.914 -0.469 0.000 2.394 116 V HA 0.256 4.376 4.120 -0.000 0.000 0.282 116 V C -0.207 175.752 176.094 -0.225 0.000 1.031 116 V CA -0.659 61.397 62.300 -0.407 0.000 0.881 116 V CB 1.507 32.800 31.823 -0.884 0.000 0.982 116 V HN 0.854 nan 8.190 nan 0.000 0.451 117 c N 5.228 123.886 118.600 0.097 0.000 2.258 117 c HA 0.560 5.130 4.570 -0.000 0.000 0.321 117 c C 0.797 174.878 174.090 -0.015 0.000 1.168 117 c CA -0.468 55.865 56.329 0.007 0.000 1.531 117 c CB -0.194 42.216 42.510 -0.168 0.000 2.095 117 c HN 0.957 nan 8.230 nan 0.000 0.449 118 S N 5.828 121.536 115.700 0.013 0.000 2.409 118 S HA 0.511 4.981 4.470 -0.000 0.000 0.308 118 S C -0.417 174.235 174.600 0.086 0.000 1.080 118 S CA -0.385 57.874 58.200 0.098 0.000 1.081 118 S CB 0.157 63.493 63.200 0.225 0.000 1.009 118 S HN 0.666 nan 8.310 nan 0.000 0.502 119 V N 5.452 125.414 119.914 0.081 0.000 2.406 119 V HA 0.668 4.788 4.120 -0.000 0.000 0.272 119 V C 0.404 176.662 176.094 0.273 0.000 1.043 119 V CA -0.355 61.993 62.300 0.080 0.000 0.915 119 V CB 0.696 32.486 31.823 -0.055 0.000 0.988 119 V HN 0.963 nan 8.190 nan 0.000 0.466 120 S N 3.003 118.867 115.700 0.273 0.000 2.588 120 S HA 0.764 5.234 4.470 -0.000 0.000 0.275 120 S C 0.526 175.295 174.600 0.282 0.000 1.130 120 S CA 0.220 58.593 58.200 0.288 0.000 0.855 120 S CB 1.941 65.236 63.200 0.158 0.000 1.116 120 S HN 2.180 nan 8.310 nan 0.000 0.472 121 G N 0.856 109.749 108.800 0.155 0.000 2.162 121 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.260 121 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.260 121 G C -0.113 174.895 174.900 0.180 0.000 0.976 121 G CA 0.626 45.798 45.100 0.119 0.000 0.655 121 G HN 1.612 nan 8.290 nan 0.000 0.533 122 F N -1.285 118.728 119.950 0.105 0.000 2.362 122 F HA 0.863 5.390 4.527 -0.000 0.000 0.311 122 F C -0.031 175.990 175.800 0.367 0.000 1.161 122 F CA -2.544 55.511 58.000 0.093 0.000 1.085 122 F CB 0.687 39.521 39.000 -0.277 0.000 1.311 122 F HN 0.231 nan 8.300 nan 0.000 0.524 123 Y N 0.299 120.887 120.300 0.480 0.000 2.393 123 Y HA 0.376 4.926 4.550 -0.000 0.000 0.320 123 Y C -3.004 173.171 175.900 0.459 0.000 1.241 123 Y CA -2.382 55.996 58.100 0.463 0.000 1.122 123 Y CB 1.577 40.278 38.460 0.401 0.000 1.322 123 Y HN 0.420 nan 8.280 nan 0.000 0.441 124 P HA 0.203 nan 4.420 nan 0.000 0.274 124 P C 0.505 177.515 177.300 -0.482 0.000 1.264 124 P CA 0.651 63.306 63.100 -0.742 0.000 0.795 124 P CB 0.760 32.199 31.700 -0.435 0.000 1.064 125 G N -1.162 107.027 108.800 -1.019 0.000 2.920 125 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.208 125 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.208 125 G C 0.518 175.200 174.900 -0.364 0.000 1.159 125 G CA 0.297 44.666 45.100 -1.219 0.000 0.784 125 G HN 0.588 nan 8.290 nan 0.000 0.535 126 S N 0.111 115.667 115.700 -0.239 0.000 2.510 126 S HA 0.556 5.026 4.470 -0.000 0.000 0.279 126 S C -0.308 174.275 174.600 -0.028 0.000 1.284 126 S CA -0.442 57.679 58.200 -0.132 0.000 1.059 126 S CB 0.374 63.480 63.200 -0.156 0.000 0.901 126 S HN 0.224 nan 8.310 nan 0.000 0.491 127 I N 2.667 123.219 120.570 -0.031 0.000 2.947 127 I HA 0.430 4.600 4.170 -0.000 0.000 0.301 127 I C -1.608 174.466 176.117 -0.072 0.000 1.453 127 I CA -0.580 60.688 61.300 -0.053 0.000 0.984 127 I CB 2.263 40.131 38.000 -0.219 0.000 1.333 127 I HN 0.706 nan 8.210 nan 0.000 0.475 128 E N 3.914 124.062 120.200 -0.087 0.000 2.302 128 E HA 0.459 4.809 4.350 -0.000 0.000 0.263 128 E C -1.677 174.874 176.600 -0.082 0.000 0.897 128 E CA -0.489 55.873 56.400 -0.063 0.000 0.809 128 E CB 2.508 32.187 29.700 -0.036 0.000 1.270 128 E HN 0.263 nan 8.360 nan 0.000 0.410 129 V N 3.945 123.808 119.914 -0.085 0.000 2.435 129 V HA 0.550 4.670 4.120 -0.000 0.000 0.290 129 V C 0.001 176.044 176.094 -0.086 0.000 1.030 129 V CA -0.608 61.619 62.300 -0.121 0.000 0.881 129 V CB 1.521 33.256 31.823 -0.147 0.000 0.983 129 V HN 0.577 nan 8.190 nan 0.000 0.445 130 R N 2.525 122.975 120.500 -0.083 0.000 2.744 130 R HA 0.522 4.862 4.340 -0.000 0.000 0.279 130 R C -1.786 174.483 176.300 -0.051 0.000 0.977 130 R CA -0.627 55.463 56.100 -0.016 0.000 0.906 130 R CB 2.565 32.952 30.300 0.144 0.000 1.197 130 R HN 0.640 nan 8.270 nan 0.000 0.463 131 W N 1.709 122.965 121.300 -0.074 0.000 2.606 131 W HA 0.504 5.164 4.660 -0.000 0.000 0.332 131 W C -0.859 175.546 176.519 -0.189 0.000 1.052 131 W CA -0.324 57.036 57.345 0.025 0.000 1.223 131 W CB 1.285 30.740 29.460 -0.008 0.000 1.383 131 W HN 0.323 nan 8.180 nan 0.000 0.524 132 F N 3.397 123.593 119.950 0.410 0.000 2.578 132 F HA 0.503 5.030 4.527 -0.000 0.000 0.311 132 F C -0.783 175.184 175.800 0.279 0.000 1.094 132 F CA -1.214 56.939 58.000 0.255 0.000 0.923 132 F CB 1.368 40.452 39.000 0.141 0.000 1.230 132 F HN -0.056 nan 8.300 nan 0.000 0.450 133 L N 4.005 125.402 121.223 0.289 0.000 2.343 133 L HA 0.568 4.908 4.340 -0.000 0.000 0.278 133 L C -0.277 176.602 176.870 0.015 0.000 0.996 133 L CA -0.439 54.432 54.840 0.052 0.000 0.831 133 L CB 0.817 42.862 42.059 -0.023 0.000 1.232 133 L HN 0.616 nan 8.230 nan 0.000 0.413 134 N N 4.514 123.192 118.700 -0.036 0.000 2.688 134 N HA -0.206 4.534 4.740 -0.000 0.000 0.258 134 N C 1.089 176.628 175.510 0.049 0.000 1.016 134 N CA 1.335 54.375 53.050 -0.016 0.000 0.747 134 N CB -0.976 37.477 38.487 -0.056 0.000 0.895 134 N HN 1.275 nan 8.380 nan 0.000 0.543 135 G N -1.247 107.613 108.800 0.100 0.000 2.228 135 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.270 135 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.270 135 G C -0.074 174.965 174.900 0.231 0.000 0.976 135 G CA 0.758 45.929 45.100 0.119 0.000 0.636 135 G HN 0.503 nan 8.290 nan 0.000 0.542 136 Q N 0.593 120.524 119.800 0.218 0.000 2.290 136 Q HA 0.408 4.748 4.340 -0.000 0.000 0.259 136 Q C 0.122 176.228 176.000 0.177 0.000 0.941 136 Q CA -0.465 55.452 55.803 0.191 0.000 0.912 136 Q CB 1.672 30.463 28.738 0.089 0.000 1.244 136 Q HN 0.662 nan 8.270 nan 0.000 0.441 137 E N 2.647 122.880 120.200 0.055 0.000 2.366 137 E HA -0.021 4.329 4.350 -0.000 0.000 0.266 137 E C -0.660 175.811 176.600 -0.216 0.000 1.015 137 E CA 0.060 56.207 56.400 -0.421 0.000 0.906 137 E CB 0.639 30.018 29.700 -0.535 0.000 0.979 137 E HN 0.277 nan 8.360 nan 0.000 0.443 138 E N 4.529 124.611 120.200 -0.196 0.000 2.152 138 E HA 0.061 4.411 4.350 -0.000 0.000 0.285 138 E C -0.076 176.474 176.600 -0.084 0.000 1.043 138 E CA -0.095 56.266 56.400 -0.065 0.000 0.839 138 E CB 1.278 30.989 29.700 0.019 0.000 1.069 138 E HN 0.479 nan 8.360 nan 0.000 0.399 139 K N 0.982 121.345 120.400 -0.062 0.000 2.358 139 K HA 0.230 4.550 4.320 -0.000 0.000 0.197 139 K C 0.097 176.678 176.600 -0.031 0.000 1.025 139 K CA -0.076 56.180 56.287 -0.051 0.000 1.104 139 K CB 0.969 33.441 32.500 -0.047 0.000 0.855 139 K HN 0.356 nan 8.250 nan 0.000 0.531 140 A N -0.733 122.068 122.820 -0.030 0.000 2.469 140 A HA 0.648 4.968 4.320 -0.000 0.000 0.299 140 A C 0.486 178.042 177.584 -0.046 0.000 1.098 140 A CA -0.041 51.978 52.037 -0.031 0.000 0.737 140 A CB 1.240 20.224 19.000 -0.028 0.000 1.312 140 A HN 0.196 nan 8.150 nan 0.000 0.414 141 G N -0.339 108.429 108.800 -0.053 0.000 2.143 141 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.249 141 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.249 141 G C 0.120 174.959 174.900 -0.102 0.000 0.981 141 G CA 0.540 45.592 45.100 -0.080 0.000 0.665 141 G HN 0.891 nan 8.290 nan 0.000 0.528 142 M N 0.645 120.207 119.600 -0.063 0.000 2.209 142 M HA 0.598 5.078 4.480 -0.000 0.000 0.355 142 M C -0.230 176.056 176.300 -0.024 0.000 1.171 142 M CA -0.633 54.642 55.300 -0.043 0.000 1.069 142 M CB 2.030 34.654 32.600 0.040 0.000 1.622 142 M HN -0.097 nan 8.290 nan 0.000 0.459 143 V N 2.041 121.938 119.914 -0.028 0.000 2.378 143 V HA 0.413 4.533 4.120 -0.000 0.000 0.288 143 V C -0.107 175.997 176.094 0.016 0.000 1.016 143 V CA -0.442 61.849 62.300 -0.015 0.000 0.840 143 V CB 1.502 33.303 31.823 -0.037 0.000 0.994 143 V HN 0.990 nan 8.190 nan 0.000 0.431 144 S N 2.684 118.400 115.700 0.028 0.000 2.621 144 S HA 0.473 4.943 4.470 -0.000 0.000 0.302 144 S C 1.124 175.747 174.600 0.037 0.000 1.093 144 S CA 0.235 58.462 58.200 0.045 0.000 1.017 144 S CB 1.994 65.225 63.200 0.052 0.000 1.077 144 S HN 0.975 nan 8.310 nan 0.000 0.517 145 T N 0.509 115.092 114.554 0.048 0.000 3.081 145 T HA 0.482 4.832 4.350 -0.000 0.000 0.250 145 T C 1.149 175.879 174.700 0.051 0.000 1.100 145 T CA 0.755 62.882 62.100 0.046 0.000 1.038 145 T CB -0.927 67.973 68.868 0.053 0.000 0.962 145 T HN 1.762 nan 8.240 nan 0.000 0.516 146 G N 1.201 110.036 108.800 0.059 0.000 2.782 146 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.228 146 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.228 146 G C -0.840 174.116 174.900 0.094 0.000 1.372 146 G CA -0.472 44.666 45.100 0.063 0.000 0.862 146 G HN 0.620 nan 8.290 nan 0.000 0.547 147 L N 0.171 121.457 121.223 0.105 0.000 2.367 147 L HA 0.693 5.033 4.340 -0.000 0.000 0.275 147 L C 0.570 177.533 176.870 0.155 0.000 1.129 147 L CA -0.115 54.822 54.840 0.162 0.000 0.839 147 L CB 0.716 42.865 42.059 0.150 0.000 1.133 147 L HN 0.460 nan 8.230 nan 0.000 0.453 148 I N 4.369 125.038 120.570 0.166 0.000 2.418 148 I HA 0.287 4.457 4.170 -0.000 0.000 0.287 148 I C -0.302 175.799 176.117 -0.025 0.000 1.008 148 I CA -0.614 60.726 61.300 0.065 0.000 1.104 148 I CB 1.633 39.653 38.000 0.033 0.000 1.264 148 I HN 0.550 nan 8.210 nan 0.000 0.438 149 Q N 5.075 124.789 119.800 -0.143 0.000 2.337 149 Q HA 0.213 4.553 4.340 -0.000 0.000 0.255 149 Q C 0.511 176.298 176.000 -0.355 0.000 0.997 149 Q CA -0.329 55.197 55.803 -0.461 0.000 0.925 149 Q CB 0.714 29.221 28.738 -0.386 0.000 1.212 149 Q HN 0.506 nan 8.270 nan 0.000 0.436 150 N N 2.792 121.260 118.700 -0.386 0.000 2.512 150 N HA -0.019 4.721 4.740 -0.000 0.000 0.183 150 N C 0.946 176.330 175.510 -0.210 0.000 1.073 150 N CA 0.939 53.851 53.050 -0.230 0.000 0.911 150 N CB 0.299 38.680 38.487 -0.177 0.000 0.964 150 N HN 0.899 nan 8.380 nan 0.000 0.447 151 G N 1.430 110.052 108.800 -0.296 0.000 2.179 151 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.260 151 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.260 151 G C 0.099 174.892 174.900 -0.180 0.000 0.977 151 G CA 0.678 45.630 45.100 -0.247 0.000 0.641 151 G HN 0.563 nan 8.290 nan 0.000 0.533 152 D N -2.159 118.167 120.400 -0.123 0.000 2.593 152 D HA 0.325 4.965 4.640 -0.000 0.000 0.241 152 D C 0.700 177.116 176.300 0.193 0.000 1.257 152 D CA -0.879 53.145 54.000 0.040 0.000 0.828 152 D CB -0.684 40.132 40.800 0.026 0.000 1.049 152 D HN 0.692 nan 8.370 nan 0.000 0.490 153 W N 0.179 121.392 121.300 -0.145 0.000 3.038 153 W HA -0.223 4.437 4.660 -0.000 0.000 0.317 153 W C -0.152 176.369 176.519 0.003 0.000 1.226 153 W CA 0.757 58.020 57.345 -0.136 0.000 0.612 153 W CB -2.474 26.840 29.460 -0.244 0.000 2.296 153 W HN 0.311 nan 8.180 nan 0.000 1.251 154 T N -3.215 111.377 114.554 0.065 0.000 2.864 154 T HA 0.847 5.197 4.350 -0.000 0.000 0.299 154 T C -0.584 173.937 174.700 -0.299 0.000 1.166 154 T CA -0.882 61.268 62.100 0.083 0.000 1.007 154 T CB 2.500 71.393 68.868 0.042 0.000 1.219 154 T HN -0.052 nan 8.240 nan 0.000 0.506 155 F N 0.317 119.980 119.950 -0.477 0.000 2.679 155 F HA 0.799 5.326 4.527 -0.000 0.000 0.341 155 F C 0.020 175.380 175.800 -0.733 0.000 1.095 155 F CA -0.744 56.849 58.000 -0.680 0.000 1.004 155 F CB 2.112 40.497 39.000 -1.025 0.000 1.388 155 F HN 0.979 nan 8.300 nan 0.000 0.505 156 Q N -0.506 119.187 119.800 -0.178 0.000 2.578 156 Q HA 0.684 5.024 4.340 -0.000 0.000 0.284 156 Q C -1.745 174.395 176.000 0.233 0.000 0.960 156 Q CA -0.924 54.938 55.803 0.097 0.000 0.809 156 Q CB 2.611 31.388 28.738 0.065 0.000 1.462 156 Q HN 0.692 nan 8.270 nan 0.000 0.392 157 T N 0.466 115.191 114.554 0.284 0.000 2.893 157 T HA 0.589 4.939 4.350 -0.000 0.000 0.337 157 T C -2.245 172.542 174.700 0.145 0.000 1.587 157 T CA -0.434 61.790 62.100 0.206 0.000 1.066 157 T CB 1.569 70.583 68.868 0.242 0.000 1.414 157 T HN 0.497 nan 8.240 nan 0.000 0.488 158 L N 2.962 124.249 121.223 0.106 0.000 2.408 158 L HA 0.836 5.176 4.340 -0.000 0.000 0.268 158 L C -0.907 176.013 176.870 0.083 0.000 0.986 158 L CA -0.612 54.279 54.840 0.085 0.000 0.820 158 L CB 2.269 44.376 42.059 0.079 0.000 1.303 158 L HN 0.533 nan 8.230 nan 0.000 0.411 159 V N 3.933 123.913 119.914 0.110 0.000 2.525 159 V HA 0.585 4.705 4.120 -0.000 0.000 0.299 159 V C -0.236 176.042 176.094 0.307 0.000 1.034 159 V CA -0.501 61.907 62.300 0.180 0.000 0.863 159 V CB 1.749 33.678 31.823 0.177 0.000 0.999 159 V HN 0.716 nan 8.190 nan 0.000 0.423 160 M N 5.120 124.803 119.600 0.138 0.000 2.664 160 M HA 0.754 5.234 4.480 -0.000 0.000 0.314 160 M C -1.147 175.003 176.300 -0.249 0.000 1.200 160 M CA -0.820 54.449 55.300 -0.051 0.000 0.916 160 M CB 2.420 34.953 32.600 -0.112 0.000 1.717 160 M HN 0.521 nan 8.290 nan 0.000 0.470 161 L N 1.239 122.111 121.223 -0.586 0.000 2.410 161 L HA 0.487 4.827 4.340 -0.000 0.000 0.270 161 L C -1.168 175.408 176.870 -0.490 0.000 0.983 161 L CA -0.170 54.282 54.840 -0.647 0.000 0.822 161 L CB 1.992 43.322 42.059 -1.216 0.000 1.285 161 L HN 0.685 nan 8.230 nan 0.000 0.409 162 E N 3.169 123.183 120.200 -0.310 0.000 2.229 162 E HA 0.513 4.863 4.350 -0.000 0.000 0.283 162 E C -0.711 175.766 176.600 -0.205 0.000 1.030 162 E CA -0.496 55.768 56.400 -0.226 0.000 0.836 162 E CB 0.901 30.510 29.700 -0.153 0.000 1.068 162 E HN 0.674 nan 8.360 nan 0.000 0.401 163 T N -1.743 112.696 114.554 -0.192 0.000 2.896 163 T HA 0.492 4.842 4.350 -0.000 0.000 0.297 163 T C -0.454 174.240 174.700 -0.010 0.000 1.108 163 T CA -0.905 61.128 62.100 -0.113 0.000 1.004 163 T CB 1.493 70.208 68.868 -0.255 0.000 1.159 163 T HN 0.173 nan 8.240 nan 0.000 0.499 164 V N 2.153 122.108 119.914 0.068 0.000 2.320 164 V HA 0.396 4.516 4.120 -0.000 0.000 0.268 164 V C -2.625 173.562 176.094 0.156 0.000 1.021 164 V CA -1.729 60.627 62.300 0.094 0.000 0.813 164 V CB 0.397 32.264 31.823 0.073 0.000 1.054 164 V HN 0.786 nan 8.190 nan 0.000 0.444 165 P HA 0.337 nan 4.420 nan 0.000 0.267 165 P C -0.326 177.096 177.300 0.203 0.000 1.205 165 P CA 0.086 63.366 63.100 0.299 0.000 0.765 165 P CB 0.583 32.500 31.700 0.362 0.000 0.828 166 R N 1.577 122.184 120.500 0.178 0.000 2.744 166 R HA 0.428 4.768 4.340 -0.000 0.000 0.279 166 R C -0.265 176.075 176.300 0.066 0.000 0.977 166 R CA -0.939 55.221 56.100 0.099 0.000 0.906 166 R CB 1.512 31.854 30.300 0.070 0.000 1.197 166 R HN 0.337 nan 8.270 nan 0.000 0.463 167 S N 0.569 116.291 115.700 0.036 0.000 2.599 167 S HA 0.068 4.538 4.470 -0.000 0.000 0.303 167 S C 1.268 175.859 174.600 -0.015 0.000 1.267 167 S CA 1.669 59.871 58.200 0.004 0.000 1.055 167 S CB 0.311 63.511 63.200 0.000 0.000 0.790 167 S HN 0.942 nan 8.310 nan 0.000 0.500 168 G N 2.594 111.370 108.800 -0.041 0.000 2.168 168 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.263 168 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.263 168 G C -0.163 174.696 174.900 -0.069 0.000 0.977 168 G CA 0.343 45.410 45.100 -0.054 0.000 0.659 168 G HN 0.711 nan 8.290 nan 0.000 0.533 169 E N -0.511 119.646 120.200 -0.071 0.000 2.313 169 E HA 0.495 4.845 4.350 -0.000 0.000 0.276 169 E C -0.447 176.050 176.600 -0.173 0.000 1.031 169 E CA -0.468 55.839 56.400 -0.154 0.000 0.857 169 E CB 2.257 31.852 29.700 -0.177 0.000 1.040 169 E HN 0.061 nan 8.360 nan 0.000 0.408 170 V N 4.527 124.315 119.914 -0.210 0.000 2.444 170 V HA 0.253 4.373 4.120 -0.000 0.000 0.294 170 V C -1.358 174.711 176.094 -0.042 0.000 1.022 170 V CA -0.558 61.704 62.300 -0.064 0.000 0.850 170 V CB 0.621 32.430 31.823 -0.024 0.000 0.992 170 V HN 0.538 nan 8.190 nan 0.000 0.426 171 Y N 2.614 123.091 120.300 0.296 0.000 2.387 171 Y HA 0.688 5.238 4.550 -0.000 0.000 0.330 171 Y C 0.706 176.860 175.900 0.423 0.000 1.133 171 Y CA -0.549 57.797 58.100 0.410 0.000 1.152 171 Y CB 2.120 40.885 38.460 0.508 0.000 1.215 171 Y HN 0.483 nan 8.280 nan 0.000 0.466 172 T N 1.719 116.632 114.554 0.598 0.000 2.881 172 T HA 0.264 4.614 4.350 -0.000 0.000 0.290 172 T C -1.398 173.400 174.700 0.163 0.000 1.000 172 T CA -0.597 61.700 62.100 0.328 0.000 0.978 172 T CB 1.040 69.998 68.868 0.150 0.000 0.997 172 T HN 0.762 nan 8.240 nan 0.000 0.443 173 c N 4.329 122.806 118.600 -0.204 0.000 2.273 173 c HA 0.636 5.206 4.570 -0.000 0.000 0.328 173 c C 0.058 173.980 174.090 -0.280 0.000 1.275 173 c CA -0.343 55.618 56.329 -0.612 0.000 1.704 173 c CB -0.389 41.584 42.510 -0.896 0.000 2.326 173 c HN 0.969 nan 8.230 nan 0.000 0.517 174 Q N 5.399 125.095 119.800 -0.174 0.000 2.341 174 Q HA 0.648 4.988 4.340 -0.000 0.000 0.268 174 Q C -1.559 174.373 176.000 -0.113 0.000 1.013 174 Q CA -0.418 55.314 55.803 -0.118 0.000 0.798 174 Q CB 1.492 30.174 28.738 -0.095 0.000 1.253 174 Q HN 0.678 nan 8.270 nan 0.000 0.457 175 V N 3.563 123.397 119.914 -0.134 0.000 2.547 175 V HA 0.451 4.571 4.120 -0.000 0.000 0.299 175 V C -0.556 175.480 176.094 -0.097 0.000 1.040 175 V CA -0.617 61.598 62.300 -0.141 0.000 0.913 175 V CB 1.793 33.502 31.823 -0.191 0.000 0.992 175 V HN 0.853 nan 8.190 nan 0.000 0.449 176 E N 2.648 122.799 120.200 -0.082 0.000 2.234 176 E HA 0.573 4.923 4.350 -0.000 0.000 0.266 176 E C -1.117 175.483 176.600 0.001 0.000 0.877 176 E CA -0.535 55.842 56.400 -0.039 0.000 0.758 176 E CB 1.723 31.402 29.700 -0.034 0.000 1.170 176 E HN 0.769 nan 8.360 nan 0.000 0.415 177 H N 3.529 122.527 119.070 -0.120 0.000 3.086 177 H HA 0.143 4.699 4.556 -0.000 0.000 0.353 177 H C -2.244 173.043 175.328 -0.067 0.000 1.134 177 H CA -1.900 54.074 56.048 -0.123 0.000 1.248 177 H CB 2.185 31.842 29.762 -0.174 0.000 1.878 177 H HN 0.338 nan 8.280 nan 0.000 0.527 178 P HA -0.149 nan 4.420 nan 0.000 0.224 178 P C 0.956 178.160 177.300 -0.160 0.000 1.142 178 P CA 1.162 64.089 63.100 -0.289 0.000 0.778 178 P CB 0.061 31.573 31.700 -0.314 0.000 0.764 179 S N -2.083 113.573 115.700 -0.073 0.000 2.634 179 S HA 0.217 4.687 4.470 -0.000 0.000 0.221 179 S C 0.394 175.060 174.600 0.109 0.000 0.952 179 S CA -0.386 57.885 58.200 0.119 0.000 0.930 179 S CB -0.320 63.076 63.200 0.326 0.000 0.780 179 S HN -0.084 nan 8.310 nan 0.000 0.498 180 V N 1.904 121.858 119.914 0.067 0.000 2.668 180 V HA 0.341 4.461 4.120 -0.000 0.000 0.304 180 V C 1.298 177.397 176.094 0.009 0.000 1.071 180 V CA -0.116 62.208 62.300 0.041 0.000 0.894 180 V CB 2.075 33.925 31.823 0.046 0.000 1.008 180 V HN 0.552 nan 8.190 nan 0.000 0.425 181 T N 1.046 115.602 114.554 0.003 0.000 2.770 181 T HA -0.001 4.349 4.350 -0.000 0.000 0.263 181 T C 0.756 175.449 174.700 -0.013 0.000 1.039 181 T CA 1.132 63.228 62.100 -0.007 0.000 1.142 181 T CB -0.028 68.837 68.868 -0.005 0.000 0.868 181 T HN 0.833 nan 8.240 nan 0.000 0.435 182 S N 2.361 118.053 115.700 -0.014 0.000 2.454 182 S HA 0.631 5.101 4.470 -0.000 0.000 0.306 182 S C -3.024 171.559 174.600 -0.029 0.000 1.100 182 S CA -1.775 56.412 58.200 -0.023 0.000 1.087 182 S CB 1.396 64.582 63.200 -0.024 0.000 1.019 182 S HN 0.248 nan 8.310 nan 0.000 0.480 183 P HA 0.014 nan 4.420 nan 0.000 0.264 183 P C -0.654 176.610 177.300 -0.060 0.000 1.173 183 P CA 0.055 63.125 63.100 -0.051 0.000 0.761 183 P CB 0.298 31.961 31.700 -0.062 0.000 0.794 184 L N 2.349 123.532 121.223 -0.066 0.000 2.375 184 L HA 0.503 4.843 4.340 -0.000 0.000 0.271 184 L C 1.197 178.014 176.870 -0.088 0.000 1.107 184 L CA -0.078 54.721 54.840 -0.067 0.000 0.806 184 L CB 1.138 43.156 42.059 -0.067 0.000 1.146 184 L HN 0.513 nan 8.230 nan 0.000 0.447 185 T N 0.013 114.521 114.554 -0.077 0.000 2.900 185 T HA 0.676 5.026 4.350 -0.000 0.000 0.303 185 T C -1.033 173.636 174.700 -0.051 0.000 1.142 185 T CA -0.804 61.243 62.100 -0.088 0.000 1.007 185 T CB 2.033 70.840 68.868 -0.103 0.000 1.156 185 T HN 0.474 nan 8.240 nan 0.000 0.490 186 V N 1.403 121.292 119.914 -0.040 0.000 2.752 186 V HA 0.614 4.734 4.120 -0.000 0.000 0.302 186 V C -1.146 174.993 176.094 0.076 0.000 1.133 186 V CA -0.532 61.779 62.300 0.018 0.000 0.919 186 V CB 1.825 33.660 31.823 0.020 0.000 1.026 186 V HN 1.128 nan 8.190 nan 0.000 0.429 187 E N 4.396 124.673 120.200 0.129 0.000 2.254 187 E HA 0.570 4.920 4.350 -0.000 0.000 0.258 187 E C -1.693 175.116 176.600 0.349 0.000 1.033 187 E CA -0.683 55.852 56.400 0.226 0.000 0.893 187 E CB 2.366 32.158 29.700 0.153 0.000 1.204 187 E HN 0.728 nan 8.360 nan 0.000 0.425 188 W N -0.195 121.232 121.300 0.212 0.000 3.132 188 W HA 0.505 5.165 4.660 -0.000 0.000 0.337 188 W C -1.193 175.465 176.519 0.230 0.000 1.082 188 W CA -0.315 57.154 57.345 0.207 0.000 1.242 188 W CB 0.824 30.420 29.460 0.227 0.000 1.354 188 W HN 0.504 nan 8.180 nan 0.000 0.461 189 R N 3.622 123.787 120.500 -0.558 0.000 2.346 189 R HA 0.784 5.124 4.340 -0.000 0.000 0.311 189 R C 0.189 175.875 176.300 -1.023 0.000 0.983 189 R CA -0.191 55.588 56.100 -0.534 0.000 0.880 189 R CB 0.906 31.032 30.300 -0.290 0.000 1.100 189 R HN 1.314 nan 8.270 nan 0.000 0.453 190 A N 2.602 125.014 122.820 -0.679 0.000 2.701 190 A HA 0.467 4.787 4.320 -0.000 0.000 0.290 190 A C 1.456 178.834 177.584 -0.343 0.000 1.534 190 A CA 0.686 52.414 52.037 -0.516 0.000 1.137 190 A CB -1.433 17.531 19.000 -0.060 0.000 1.032 190 A HN 1.708 nan 8.150 nan 0.000 0.580 191 R N 0.000 120.260 120.500 -0.399 0.000 2.786 191 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 191 R CA 0.000 55.995 56.100 -0.176 0.000 0.921 191 R CB 0.000 30.270 30.300 -0.050 0.000 0.687 191 R HN 0.000 nan 8.270 nan 0.000 0.535