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 2seb_1_B DATA FIRST_RESID 2 DATA SEQUENCE DTRPRFLEQV KHEcHFFNGT ERVRFLDRYF YHQEEYVRFD SDVGEYRAVT DATA SEQUENCE ELGRPDAEYW NSQKDLLEQK RAAVDTYcRH NYGVGESFTV QRRVYPEVTV DATA SEQUENCE YPAXXXXXXX XNLLVcSVNG FYPGSIEVRW FRNGQEEKTG VVSTGLIQNG DATA SEQUENCE DWTFQTLVML ETVXXXXEVY TcQVEHPSLT SPLTVEWRA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.289 176.300 -0.019 0.000 2.045 2 D CA 0.000 53.991 54.000 -0.015 0.000 0.868 2 D CB 0.000 40.790 40.800 -0.016 0.000 0.688 3 T N 0.563 115.110 114.554 -0.011 0.000 2.809 3 T HA 0.000 4.350 4.350 0.000 0.000 0.260 3 T C 0.701 175.392 174.700 -0.015 0.000 1.039 3 T CA 0.501 62.594 62.100 -0.011 0.000 1.141 3 T CB -0.022 68.846 68.868 -0.000 0.000 0.869 3 T HN 0.185 nan 8.240 nan 0.000 0.437 4 R N 2.465 122.962 120.500 -0.006 0.000 2.523 4 R HA 0.087 4.427 4.340 0.000 0.000 0.281 4 R C -2.562 173.708 176.300 -0.050 0.000 0.969 4 R CA -0.700 55.400 56.100 -0.000 0.000 1.093 4 R CB -0.391 29.923 30.300 0.024 0.000 0.917 4 R HN 0.272 nan 8.270 nan 0.000 0.408 5 P HA 0.184 nan 4.420 nan 0.000 0.277 5 P C -0.600 176.459 177.300 -0.402 0.000 1.240 5 P CA -0.384 62.562 63.100 -0.257 0.000 0.798 5 P CB 0.774 32.299 31.700 -0.291 0.000 0.979 6 R N 1.443 121.640 120.500 -0.504 0.000 2.598 6 R HA 0.582 4.922 4.340 0.000 0.000 0.279 6 R C -0.753 175.125 176.300 -0.704 0.000 0.984 6 R CA -0.534 55.314 56.100 -0.420 0.000 0.999 6 R CB 0.268 30.426 30.300 -0.237 0.000 1.114 6 R HN 0.445 nan 8.270 nan 0.000 0.493 7 F N 1.904 121.907 119.950 0.087 0.000 2.553 7 F HA 0.366 4.893 4.527 0.000 0.000 0.335 7 F C -0.189 175.740 175.800 0.216 0.000 1.148 7 F CA -0.883 57.289 58.000 0.286 0.000 0.963 7 F CB 1.323 40.490 39.000 0.277 0.000 1.217 7 F HN 0.163 nan 8.300 nan 0.000 0.441 8 L N 3.095 124.547 121.223 0.381 0.000 2.334 8 L HA 0.746 5.086 4.340 0.000 0.000 0.276 8 L C -0.720 176.293 176.870 0.239 0.000 1.014 8 L CA -0.375 54.611 54.840 0.243 0.000 0.815 8 L CB 1.646 43.790 42.059 0.142 0.000 1.268 8 L HN 0.580 nan 8.230 nan 0.000 0.428 9 E N 3.186 123.532 120.200 0.243 0.000 2.199 9 E HA 0.508 4.858 4.350 0.000 0.000 0.269 9 E C -1.600 175.153 176.600 0.254 0.000 0.899 9 E CA -0.352 56.230 56.400 0.304 0.000 0.772 9 E CB 1.529 31.414 29.700 0.308 0.000 1.155 9 E HN 0.635 nan 8.360 nan 0.000 0.408 10 Q N 2.544 122.530 119.800 0.311 0.000 2.331 10 Q HA 0.655 4.995 4.340 0.000 0.000 0.272 10 Q C -1.758 174.420 176.000 0.297 0.000 1.062 10 Q CA -0.967 54.978 55.803 0.237 0.000 0.806 10 Q CB 2.061 30.881 28.738 0.138 0.000 1.312 10 Q HN 0.450 nan 8.270 nan 0.000 0.431 11 V N 3.260 123.245 119.914 0.118 0.000 2.577 11 V HA 0.521 4.641 4.120 0.000 0.000 0.303 11 V C -1.010 175.014 176.094 -0.117 0.000 1.042 11 V CA -0.811 61.411 62.300 -0.130 0.000 0.872 11 V CB 1.985 33.624 31.823 -0.306 0.000 0.998 11 V HN 0.677 nan 8.190 nan 0.000 0.423 12 K N 3.027 123.344 120.400 -0.139 0.000 2.463 12 K HA 0.592 4.912 4.320 0.000 0.000 0.255 12 K C -1.364 175.104 176.600 -0.219 0.000 0.942 12 K CA -0.786 55.471 56.287 -0.050 0.000 0.814 12 K CB 1.730 34.313 32.500 0.138 0.000 1.122 12 K HN 0.789 nan 8.250 nan 0.000 0.425 13 H N 1.635 120.750 119.070 0.075 0.000 2.685 13 H HA 0.173 4.729 4.556 0.000 0.000 0.286 13 H C -0.677 174.799 175.328 0.246 0.000 1.102 13 H CA -0.455 55.682 56.048 0.148 0.000 1.254 13 H CB 0.687 30.584 29.762 0.225 0.000 1.397 13 H HN 0.376 nan 8.280 nan 0.000 0.473 14 E N 2.402 122.709 120.200 0.179 0.000 2.191 14 E HA 0.458 4.809 4.350 0.000 0.000 0.274 14 E C -0.694 175.971 176.600 0.109 0.000 0.948 14 E CA -0.837 55.617 56.400 0.091 0.000 0.802 14 E CB 1.861 31.576 29.700 0.026 0.000 1.137 14 E HN 0.450 nan 8.360 nan 0.000 0.397 15 c N 2.860 121.400 118.600 -0.101 0.000 2.346 15 c HA 0.327 4.897 4.570 0.000 0.000 0.326 15 c C -0.536 173.164 174.090 -0.649 0.000 1.224 15 c CA -0.737 55.447 56.329 -0.241 0.000 1.408 15 c CB -0.083 42.293 42.510 -0.224 0.000 2.089 15 c HN 0.685 nan 8.230 nan 0.000 0.456 16 H N 2.586 121.408 119.070 -0.413 0.000 2.511 16 H HA 0.428 4.984 4.556 0.000 0.000 0.328 16 H C -0.972 174.000 175.328 -0.595 0.000 1.044 16 H CA -0.101 55.718 56.048 -0.382 0.000 1.212 16 H CB 1.160 30.856 29.762 -0.110 0.000 1.428 16 H HN 0.494 nan 8.280 nan 0.000 0.483 17 F N 2.824 122.670 119.950 -0.173 0.000 2.443 17 F HA 0.375 4.902 4.527 0.000 0.000 0.335 17 F C -0.276 175.273 175.800 -0.419 0.000 1.104 17 F CA -0.757 57.155 58.000 -0.147 0.000 1.013 17 F CB 1.001 39.970 39.000 -0.052 0.000 1.136 17 F HN 0.315 nan 8.300 nan 0.000 0.470 18 F N 1.316 121.377 119.950 0.186 0.000 2.529 18 F HA 0.342 4.869 4.527 0.000 0.000 0.320 18 F C 0.173 176.023 175.800 0.082 0.000 1.118 18 F CA -1.535 56.534 58.000 0.116 0.000 0.915 18 F CB 1.413 40.455 39.000 0.070 0.000 1.161 18 F HN 0.536 nan 8.300 nan 0.000 0.445 19 N N 2.501 121.327 118.700 0.210 0.000 2.614 19 N HA -0.170 4.570 4.740 0.000 0.000 0.276 19 N C 0.551 176.109 175.510 0.080 0.000 1.119 19 N CA 1.281 54.407 53.050 0.127 0.000 0.742 19 N CB -0.641 37.915 38.487 0.115 0.000 0.900 19 N HN 1.257 nan 8.380 nan 0.000 0.549 20 G N 1.462 110.299 108.800 0.062 0.000 2.601 20 G HA2 -0.373 3.587 3.960 0.000 0.000 0.306 20 G HA3 -0.373 3.587 3.960 0.000 0.000 0.306 20 G C 0.589 175.382 174.900 -0.177 0.000 1.172 20 G CA 1.758 46.845 45.100 -0.022 0.000 0.966 20 G HN 1.603 nan 8.290 nan 0.000 0.542 21 T N -1.713 112.715 114.554 -0.210 0.000 3.252 21 T HA 0.574 4.924 4.350 0.000 0.000 0.286 21 T C 1.183 175.889 174.700 0.010 0.000 1.013 21 T CA 1.086 63.095 62.100 -0.151 0.000 0.914 21 T CB 1.300 69.960 68.868 -0.345 0.000 1.131 21 T HN 0.719 nan 8.240 nan 0.000 0.529 22 E N 1.938 122.163 120.200 0.041 0.000 2.033 22 E HA -0.148 4.202 4.350 0.000 0.000 0.199 22 E C 1.128 177.776 176.600 0.079 0.000 1.011 22 E CA 0.744 57.177 56.400 0.054 0.000 0.815 22 E CB 0.206 29.941 29.700 0.059 0.000 0.755 22 E HN 0.474 nan 8.360 nan 0.000 0.451 23 R N 0.322 120.905 120.500 0.138 0.000 2.407 23 R HA 0.394 4.734 4.340 0.000 0.000 0.303 23 R C -1.492 174.949 176.300 0.235 0.000 0.981 23 R CA -0.398 55.785 56.100 0.140 0.000 0.905 23 R CB 1.520 31.862 30.300 0.070 0.000 1.099 23 R HN -0.002 nan 8.270 nan 0.000 0.459 24 V N 3.899 123.913 119.914 0.168 0.000 2.925 24 V HA 0.492 4.612 4.120 0.000 0.000 0.311 24 V C -0.944 175.239 176.094 0.149 0.000 1.104 24 V CA -0.954 61.431 62.300 0.143 0.000 0.954 24 V CB 2.149 34.004 31.823 0.053 0.000 1.022 24 V HN 0.803 nan 8.190 nan 0.000 0.427 25 R N 2.807 123.419 120.500 0.187 0.000 2.513 25 R HA 0.652 4.992 4.340 0.000 0.000 0.301 25 R C -1.912 174.565 176.300 0.293 0.000 0.968 25 R CA -0.399 55.836 56.100 0.225 0.000 0.872 25 R CB 1.514 31.958 30.300 0.240 0.000 1.177 25 R HN 0.607 nan 8.270 nan 0.000 0.444 26 F N 5.370 125.416 119.950 0.159 0.000 2.495 26 F HA 0.612 5.139 4.527 0.000 0.000 0.327 26 F C -1.862 174.091 175.800 0.254 0.000 1.103 26 F CA -1.066 57.062 58.000 0.213 0.000 0.949 26 F CB 1.274 40.410 39.000 0.227 0.000 1.142 26 F HN 0.442 nan 8.300 nan 0.000 0.457 27 L N 4.656 125.496 121.223 -0.639 0.000 2.362 27 L HA 0.440 4.780 4.340 0.000 0.000 0.271 27 L C -1.458 174.899 176.870 -0.855 0.000 1.002 27 L CA -0.422 54.092 54.840 -0.545 0.000 0.818 27 L CB 1.874 43.857 42.059 -0.127 0.000 1.298 27 L HN 0.646 nan 8.230 nan 0.000 0.420 28 D N 2.831 122.950 120.400 -0.469 0.000 2.420 28 D HA 0.392 5.032 4.640 0.000 0.000 0.255 28 D C -0.874 175.378 176.300 -0.080 0.000 1.185 28 D CA -0.391 53.454 54.000 -0.259 0.000 0.904 28 D CB 0.677 41.490 40.800 0.022 0.000 1.102 28 D HN 0.353 nan 8.370 nan 0.000 0.534 29 R N 2.762 123.086 120.500 -0.293 0.000 2.393 29 R HA 0.518 4.858 4.340 0.000 0.000 0.310 29 R C -0.850 175.031 176.300 -0.699 0.000 0.968 29 R CA -0.785 55.099 56.100 -0.361 0.000 0.867 29 R CB 1.426 31.524 30.300 -0.335 0.000 1.124 29 R HN 0.279 nan 8.270 nan 0.000 0.450 30 Y N 1.971 121.885 120.300 -0.643 0.000 2.377 30 Y HA 0.434 4.984 4.550 0.000 0.000 0.339 30 Y C -0.548 174.832 175.900 -0.867 0.000 1.011 30 Y CA -0.982 56.769 58.100 -0.582 0.000 1.093 30 Y CB 1.242 39.341 38.460 -0.603 0.000 1.201 30 Y HN 0.397 nan 8.280 nan 0.000 0.455 31 F N 2.607 122.614 119.950 0.096 0.000 2.477 31 F HA 0.280 4.807 4.527 0.000 0.000 0.335 31 F C 0.435 176.560 175.800 0.541 0.000 1.130 31 F CA -1.277 56.888 58.000 0.275 0.000 0.948 31 F CB 0.672 39.761 39.000 0.149 0.000 1.154 31 F HN 0.504 nan 8.300 nan 0.000 0.439 32 Y N 2.866 123.546 120.300 0.633 0.000 2.285 32 Y HA -0.210 4.340 4.550 0.000 0.000 0.227 32 Y C 2.143 178.168 175.900 0.209 0.000 1.003 32 Y CA 2.011 60.269 58.100 0.265 0.000 1.003 32 Y CB -0.351 38.089 38.460 -0.033 0.000 0.994 32 Y HN 0.526 nan 8.280 nan 0.000 0.500 33 H N -0.837 118.145 119.070 -0.147 0.000 2.344 33 H HA 0.102 4.658 4.556 0.000 0.000 0.307 33 H C 1.703 177.030 175.328 -0.002 0.000 1.057 33 H CA 1.929 57.838 56.048 -0.232 0.000 1.373 33 H CB 0.082 29.640 29.762 -0.341 0.000 1.421 33 H HN 0.553 nan 8.280 nan 0.000 0.532 34 Q N -0.206 119.728 119.800 0.224 0.000 1.982 34 Q HA 0.047 4.387 4.340 0.000 0.000 0.208 34 Q C -0.576 175.609 176.000 0.308 0.000 0.751 34 Q CA -0.001 55.905 55.803 0.172 0.000 0.914 34 Q CB 1.215 30.003 28.738 0.082 0.000 1.207 34 Q HN 0.052 nan 8.270 nan 0.000 0.433 35 E N 1.933 122.344 120.200 0.352 0.000 2.167 35 E HA 0.104 4.454 4.350 0.000 0.000 0.284 35 E C -1.146 175.702 176.600 0.414 0.000 1.016 35 E CA -0.150 56.461 56.400 0.351 0.000 0.817 35 E CB 1.089 30.958 29.700 0.282 0.000 1.080 35 E HN 0.170 nan 8.360 nan 0.000 0.397 36 E N 3.772 124.145 120.200 0.287 0.000 2.324 36 E HA -0.031 4.319 4.350 0.000 0.000 0.271 36 E C -0.297 176.327 176.600 0.039 0.000 1.028 36 E CA 0.024 56.359 56.400 -0.108 0.000 0.890 36 E CB 0.367 29.891 29.700 -0.294 0.000 1.004 36 E HN 0.751 nan 8.360 nan 0.000 0.431 37 Y N 2.492 122.776 120.300 -0.026 0.000 2.535 37 Y HA 0.305 4.855 4.550 0.000 0.000 0.264 37 Y C -0.156 175.742 175.900 -0.004 0.000 1.087 37 Y CA -0.388 57.714 58.100 0.003 0.000 1.285 37 Y CB 0.388 38.854 38.460 0.010 0.000 1.200 37 Y HN 0.122 nan 8.280 nan 0.000 0.514 38 V N 0.884 120.618 119.914 -0.299 0.000 3.049 38 V HA 0.780 4.900 4.120 0.000 0.000 0.309 38 V C -0.922 175.206 176.094 0.057 0.000 1.148 38 V CA -1.390 60.873 62.300 -0.061 0.000 0.990 38 V CB 2.022 33.818 31.823 -0.045 0.000 1.039 38 V HN 0.439 nan 8.190 nan 0.000 0.430 39 R N 1.762 122.381 120.500 0.198 0.000 2.594 39 R HA 0.695 5.035 4.340 0.000 0.000 0.265 39 R C -2.357 174.041 176.300 0.163 0.000 1.070 39 R CA -0.605 55.598 56.100 0.172 0.000 0.909 39 R CB 1.839 32.131 30.300 -0.013 0.000 1.243 39 R HN 0.745 nan 8.270 nan 0.000 0.455 40 F N 2.874 122.746 119.950 -0.130 0.000 2.411 40 F HA 0.444 4.971 4.527 0.000 0.000 0.352 40 F C -0.965 174.680 175.800 -0.258 0.000 1.123 40 F CA -0.666 57.097 58.000 -0.395 0.000 1.044 40 F CB 1.560 40.079 39.000 -0.801 0.000 1.135 40 F HN 0.663 nan 8.300 nan 0.000 0.461 41 D N 3.255 123.274 120.400 -0.635 0.000 2.308 41 D HA 0.167 4.807 4.640 0.000 0.000 0.242 41 D C 0.803 176.774 176.300 -0.547 0.000 1.059 41 D CA -0.150 53.617 54.000 -0.388 0.000 0.830 41 D CB 2.078 42.725 40.800 -0.256 0.000 1.161 41 D HN 0.592 nan 8.370 nan 0.000 0.494 42 S N 2.557 118.209 115.700 -0.080 0.000 2.419 42 S HA -0.183 4.287 4.470 0.000 0.000 0.235 42 S C 0.949 175.520 174.600 -0.048 0.000 1.019 42 S CA 0.839 59.102 58.200 0.105 0.000 0.982 42 S CB 0.032 63.441 63.200 0.348 0.000 0.789 42 S HN 0.441 nan 8.310 nan 0.000 0.490 43 D N 0.782 121.125 120.400 -0.094 0.000 2.347 43 D HA 0.136 4.776 4.640 0.000 0.000 0.213 43 D C 1.681 177.901 176.300 -0.132 0.000 0.985 43 D CA 0.332 54.277 54.000 -0.091 0.000 0.879 43 D CB 0.101 40.851 40.800 -0.083 0.000 0.919 43 D HN 0.407 nan 8.370 nan 0.000 0.526 44 V N -0.749 119.029 119.914 -0.226 0.000 3.085 44 V HA 0.225 4.345 4.120 0.000 0.000 0.245 44 V C 1.897 177.836 176.094 -0.258 0.000 1.114 44 V CA 0.911 63.073 62.300 -0.230 0.000 1.108 44 V CB 0.054 31.718 31.823 -0.264 0.000 0.798 44 V HN 0.293 nan 8.190 nan 0.000 0.471 45 G N 1.564 110.111 108.800 -0.422 0.000 2.184 45 G HA2 -0.276 3.684 3.960 0.000 0.000 0.264 45 G HA3 -0.276 3.684 3.960 0.000 0.000 0.264 45 G C 0.116 174.876 174.900 -0.233 0.000 0.975 45 G CA 0.746 45.679 45.100 -0.278 0.000 0.642 45 G HN 0.762 nan 8.290 nan 0.000 0.536 46 E N -1.482 118.461 120.200 -0.428 0.000 2.430 46 E HA 0.637 4.987 4.350 0.000 0.000 0.279 46 E C -0.943 175.569 176.600 -0.147 0.000 1.003 46 E CA -1.450 54.892 56.400 -0.096 0.000 0.801 46 E CB 0.812 30.527 29.700 0.025 0.000 1.313 46 E HN 0.123 nan 8.360 nan 0.000 0.459 47 Y N 0.827 121.240 120.300 0.189 0.000 2.425 47 Y HA 0.283 4.833 4.550 0.000 0.000 0.331 47 Y C 0.387 176.325 175.900 0.064 0.000 1.157 47 Y CA -0.003 58.217 58.100 0.200 0.000 1.372 47 Y CB 0.827 39.486 38.460 0.331 0.000 1.253 47 Y HN 0.170 nan 8.280 nan 0.000 0.536 48 R N 2.171 122.775 120.500 0.173 0.000 2.534 48 R HA 0.566 4.906 4.340 0.000 0.000 0.301 48 R C -0.860 175.484 176.300 0.074 0.000 0.961 48 R CA -1.119 55.026 56.100 0.074 0.000 0.871 48 R CB 1.793 32.094 30.300 0.002 0.000 1.170 48 R HN 0.742 nan 8.270 nan 0.000 0.446 49 A N 2.984 125.829 122.820 0.041 0.000 2.451 49 A HA 0.203 4.523 4.320 0.000 0.000 0.266 49 A C 1.215 178.815 177.584 0.026 0.000 1.119 49 A CA -0.351 51.703 52.037 0.027 0.000 0.786 49 A CB 0.340 19.343 19.000 0.005 0.000 1.061 49 A HN 0.544 nan 8.150 nan 0.000 0.503 50 V N 2.606 122.538 119.914 0.030 0.000 2.488 50 V HA -0.019 4.101 4.120 0.000 0.000 0.246 50 V C 1.490 177.610 176.094 0.045 0.000 1.046 50 V CA 2.138 64.453 62.300 0.024 0.000 1.053 50 V CB -0.995 30.828 31.823 0.000 0.000 0.679 50 V HN 1.033 nan 8.190 nan 0.000 0.458 51 T N -4.252 110.343 114.554 0.069 0.000 2.901 51 T HA 0.364 4.714 4.350 0.000 0.000 0.293 51 T C 0.492 175.219 174.700 0.044 0.000 1.084 51 T CA -0.645 61.494 62.100 0.065 0.000 1.008 51 T CB 2.135 71.061 68.868 0.097 0.000 1.170 51 T HN -0.023 nan 8.240 nan 0.000 0.509 52 E N 0.309 120.520 120.200 0.018 0.000 2.331 52 E HA -0.036 4.314 4.350 0.000 0.000 0.199 52 E C 1.856 178.435 176.600 -0.035 0.000 1.008 52 E CA 0.599 56.993 56.400 -0.010 0.000 0.843 52 E CB -0.313 29.377 29.700 -0.017 0.000 0.761 52 E HN 0.602 nan 8.360 nan 0.000 0.507 53 L N -0.194 121.010 121.223 -0.033 0.000 2.131 53 L HA -0.093 4.247 4.340 0.000 0.000 0.210 53 L C 2.207 179.015 176.870 -0.103 0.000 1.092 53 L CA 1.215 55.986 54.840 -0.115 0.000 0.759 53 L CB -0.322 41.632 42.059 -0.176 0.000 0.903 53 L HN 0.146 nan 8.230 nan 0.000 0.435 54 G N -1.277 107.557 108.800 0.057 0.000 2.920 54 G HA2 -0.073 3.887 3.960 0.000 0.000 0.208 54 G HA3 -0.073 3.887 3.960 0.000 0.000 0.208 54 G C 1.558 176.411 174.900 -0.079 0.000 1.159 54 G CA -0.276 44.892 45.100 0.113 0.000 0.784 54 G HN 0.203 nan 8.290 nan 0.000 0.535 55 R N 0.733 121.184 120.500 -0.081 0.000 2.094 55 R HA -0.118 4.222 4.340 0.000 0.000 0.239 55 R C -0.157 176.049 176.300 -0.156 0.000 1.137 55 R CA 1.798 57.839 56.100 -0.099 0.000 0.943 55 R CB -1.170 29.087 30.300 -0.072 0.000 0.850 55 R HN 0.293 nan 8.270 nan 0.000 0.433 56 P HA -0.140 nan 4.420 nan 0.000 0.215 56 P C 0.477 177.576 177.300 -0.334 0.000 1.153 56 P CA 1.360 64.326 63.100 -0.222 0.000 0.853 56 P CB -0.078 31.482 31.700 -0.233 0.000 0.788 57 D N -0.461 119.620 120.400 -0.533 0.000 2.097 57 D HA -0.126 4.514 4.640 0.000 0.000 0.195 57 D C 2.015 177.700 176.300 -1.025 0.000 0.989 57 D CA 1.540 54.844 54.000 -1.160 0.000 0.827 57 D CB -0.894 38.951 40.800 -1.591 0.000 0.966 57 D HN 0.071 nan 8.370 nan 0.000 0.456 58 A N 1.286 123.801 122.820 -0.509 0.000 1.873 58 A HA -0.267 4.053 4.320 0.000 0.000 0.218 58 A C 2.171 179.710 177.584 -0.076 0.000 1.193 58 A CA 2.034 53.969 52.037 -0.170 0.000 0.629 58 A CB -0.756 18.217 19.000 -0.045 0.000 0.826 58 A HN 0.277 nan 8.150 nan 0.000 0.447 59 E N -1.933 118.213 120.200 -0.090 0.000 2.072 59 E HA -0.223 4.127 4.350 0.000 0.000 0.191 59 E C 1.910 178.521 176.600 0.019 0.000 0.985 59 E CA 1.396 57.786 56.400 -0.017 0.000 0.801 59 E CB -0.309 29.377 29.700 -0.023 0.000 0.750 59 E HN 0.696 nan 8.360 nan 0.000 0.452 60 Y N 0.080 120.265 120.300 -0.191 0.000 2.114 60 Y HA -0.225 4.325 4.550 0.000 0.000 0.284 60 Y C 1.753 177.667 175.900 0.024 0.000 1.143 60 Y CA 1.728 59.748 58.100 -0.133 0.000 1.135 60 Y CB -0.568 37.744 38.460 -0.246 0.000 0.980 60 Y HN 0.179 nan 8.280 nan 0.000 0.499 61 W N 0.831 121.965 121.300 -0.276 0.000 2.363 61 W HA -0.156 4.504 4.660 0.000 0.000 0.296 61 W C 2.041 178.489 176.519 -0.118 0.000 1.212 61 W CA 1.141 58.251 57.345 -0.391 0.000 1.260 61 W CB -1.442 27.602 29.460 -0.693 0.000 1.131 61 W HN 0.188 nan 8.180 nan 0.000 0.530 62 N N 0.197 119.023 118.700 0.210 0.000 2.309 62 N HA -0.126 4.614 4.740 0.000 0.000 0.182 62 N C 1.548 177.124 175.510 0.111 0.000 1.018 62 N CA 1.681 54.860 53.050 0.214 0.000 0.876 62 N CB -0.724 37.871 38.487 0.180 0.000 0.972 62 N HN 0.089 nan 8.380 nan 0.000 0.434 63 S N -0.550 115.178 115.700 0.046 0.000 2.754 63 S HA 0.136 4.606 4.470 0.000 0.000 0.223 63 S C 0.324 174.916 174.600 -0.013 0.000 0.951 63 S CA -0.193 58.020 58.200 0.022 0.000 0.954 63 S CB -0.142 63.076 63.200 0.031 0.000 0.780 63 S HN 0.176 nan 8.310 nan 0.000 0.509 64 Q N 0.725 120.517 119.800 -0.014 0.000 2.456 64 Q HA 0.470 4.810 4.340 0.000 0.000 0.252 64 Q C 1.006 177.012 176.000 0.011 0.000 1.042 64 Q CA -0.306 55.476 55.803 -0.036 0.000 0.766 64 Q CB 1.434 30.105 28.738 -0.111 0.000 1.196 64 Q HN 0.389 nan 8.270 nan 0.000 0.504 65 K N 1.643 122.051 120.400 0.013 0.000 2.113 65 K HA -0.238 4.082 4.320 0.000 0.000 0.208 65 K C 1.363 177.970 176.600 0.011 0.000 1.047 65 K CA 2.174 58.475 56.287 0.022 0.000 0.928 65 K CB -0.318 32.193 32.500 0.017 0.000 0.716 65 K HN 0.553 nan 8.250 nan 0.000 0.446 66 D N -0.128 120.267 120.400 -0.007 0.000 2.162 66 D HA -0.067 4.573 4.640 0.000 0.000 0.203 66 D C 1.889 178.168 176.300 -0.034 0.000 0.967 66 D CA 1.072 55.060 54.000 -0.021 0.000 0.840 66 D CB -0.014 40.770 40.800 -0.027 0.000 0.972 66 D HN 0.252 nan 8.370 nan 0.000 0.482 67 L N 0.563 121.764 121.223 -0.037 0.000 2.027 67 L HA -0.000 4.340 4.340 0.000 0.000 0.206 67 L C 2.321 179.177 176.870 -0.022 0.000 1.074 67 L CA 1.342 56.152 54.840 -0.051 0.000 0.745 67 L CB -0.761 41.255 42.059 -0.072 0.000 0.898 67 L HN 0.051 nan 8.230 nan 0.000 0.433 68 L N -0.169 121.081 121.223 0.046 0.000 2.046 68 L HA -0.185 4.155 4.340 0.000 0.000 0.208 68 L C 2.966 179.846 176.870 0.018 0.000 1.077 68 L CA 1.603 56.493 54.840 0.084 0.000 0.747 68 L CB -1.177 40.977 42.059 0.159 0.000 0.896 68 L HN 0.483 nan 8.230 nan 0.000 0.432 69 E N 0.175 120.378 120.200 0.005 0.000 2.085 69 E HA -0.295 4.055 4.350 0.000 0.000 0.194 69 E C 1.965 178.532 176.600 -0.054 0.000 0.994 69 E CA 1.703 58.098 56.400 -0.009 0.000 0.801 69 E CB -0.719 28.975 29.700 -0.009 0.000 0.743 69 E HN 0.657 nan 8.360 nan 0.000 0.453 70 Q N -0.550 119.197 119.800 -0.088 0.000 2.079 70 Q HA -0.121 4.219 4.340 0.000 0.000 0.200 70 Q C 2.451 178.322 176.000 -0.215 0.000 0.974 70 Q CA 1.389 57.111 55.803 -0.134 0.000 0.840 70 Q CB 0.015 28.673 28.738 -0.134 0.000 0.898 70 Q HN 0.267 nan 8.270 nan 0.000 0.430 71 K N 0.827 121.050 120.400 -0.295 0.000 2.097 71 K HA -0.070 4.250 4.320 0.000 0.000 0.205 71 K C 1.948 178.326 176.600 -0.371 0.000 1.050 71 K CA 1.005 56.968 56.287 -0.539 0.000 0.938 71 K CB -0.148 31.670 32.500 -1.136 0.000 0.718 71 K HN 0.180 nan 8.250 nan 0.000 0.442 72 R N 0.333 120.764 120.500 -0.115 0.000 2.148 72 R HA 0.015 4.355 4.340 0.000 0.000 0.227 72 R C 2.057 178.376 176.300 0.032 0.000 1.103 72 R CA 0.985 57.156 56.100 0.120 0.000 0.983 72 R CB -0.127 30.261 30.300 0.147 0.000 0.874 72 R HN 0.127 nan 8.270 nan 0.000 0.451 73 A N 0.687 123.473 122.820 -0.056 0.000 2.132 73 A HA 0.172 4.492 4.320 0.000 0.000 0.213 73 A C 2.215 179.734 177.584 -0.108 0.000 1.154 73 A CA 0.785 52.786 52.037 -0.059 0.000 0.753 73 A CB -0.152 18.810 19.000 -0.063 0.000 0.826 73 A HN 0.305 nan 8.150 nan 0.000 0.469 74 A N -0.062 122.614 122.820 -0.242 0.000 1.958 74 A HA -0.135 4.185 4.320 0.000 0.000 0.221 74 A C 2.124 179.559 177.584 -0.249 0.000 1.178 74 A CA 1.981 53.765 52.037 -0.423 0.000 0.642 74 A CB -0.972 17.326 19.000 -1.170 0.000 0.816 74 A HN 0.415 nan 8.150 nan 0.000 0.453 75 V N 0.246 120.093 119.914 -0.112 0.000 2.469 75 V HA -0.257 3.863 4.120 0.000 0.000 0.251 75 V C 2.015 178.138 176.094 0.049 0.000 1.064 75 V CA 2.384 64.703 62.300 0.031 0.000 1.066 75 V CB -0.568 31.316 31.823 0.102 0.000 0.667 75 V HN 0.582 nan 8.190 nan 0.000 0.461 76 D N -0.586 119.832 120.400 0.031 0.000 2.414 76 D HA -0.051 4.589 4.640 0.000 0.000 0.237 76 D C 2.329 178.670 176.300 0.067 0.000 0.975 76 D CA 1.714 55.746 54.000 0.053 0.000 0.917 76 D CB -0.246 40.577 40.800 0.038 0.000 1.061 76 D HN 0.591 nan 8.370 nan 0.000 0.480 77 T N -1.445 113.124 114.554 0.026 0.000 2.951 77 T HA -0.142 4.208 4.350 0.000 0.000 0.268 77 T C 1.869 176.607 174.700 0.062 0.000 1.073 77 T CA 0.712 62.819 62.100 0.012 0.000 1.134 77 T CB -0.194 68.643 68.868 -0.051 0.000 0.884 77 T HN 0.084 nan 8.240 nan 0.000 0.479 78 Y N 0.536 120.786 120.300 -0.084 0.000 2.331 78 Y HA 0.265 4.815 4.550 0.000 0.000 0.282 78 Y C 2.569 178.530 175.900 0.102 0.000 1.140 78 Y CA -0.478 57.589 58.100 -0.054 0.000 1.198 78 Y CB -0.507 37.820 38.460 -0.222 0.000 1.159 78 Y HN 0.239 nan 8.280 nan 0.000 0.512 79 c N 1.895 120.445 118.600 -0.085 0.000 2.440 79 c HA -0.158 4.412 4.570 0.000 0.000 0.282 79 c C 2.665 176.931 174.090 0.293 0.000 1.223 79 c CA 1.667 58.014 56.329 0.029 0.000 1.744 79 c CB -1.350 41.193 42.510 0.055 0.000 2.061 79 c HN 0.531 nan 8.230 nan 0.000 0.456 80 R N -0.354 120.303 120.500 0.262 0.000 2.127 80 R HA -0.175 4.165 4.340 0.000 0.000 0.238 80 R C 2.063 178.453 176.300 0.150 0.000 1.134 80 R CA 1.885 58.107 56.100 0.202 0.000 0.975 80 R CB -0.622 29.748 30.300 0.118 0.000 0.865 80 R HN 0.755 nan 8.270 nan 0.000 0.447 81 H N 1.079 120.187 119.070 0.063 0.000 2.276 81 H HA -0.036 4.520 4.556 0.000 0.000 0.301 81 H C 1.732 177.075 175.328 0.025 0.000 1.073 81 H CA 1.916 57.987 56.048 0.040 0.000 1.311 81 H CB -0.011 29.773 29.762 0.037 0.000 1.379 81 H HN 0.057 nan 8.280 nan 0.000 0.494 82 N N -0.305 118.459 118.700 0.105 0.000 2.223 82 N HA -0.193 4.547 4.740 0.000 0.000 0.185 82 N C 1.631 177.087 175.510 -0.090 0.000 1.016 82 N CA 1.229 54.280 53.050 0.002 0.000 0.863 82 N CB -0.672 37.800 38.487 -0.026 0.000 0.983 82 N HN 0.480 nan 8.380 nan 0.000 0.429 83 Y N 1.125 121.302 120.300 -0.206 0.000 2.224 83 Y HA -0.053 4.497 4.550 0.000 0.000 0.289 83 Y C 2.268 177.967 175.900 -0.335 0.000 1.146 83 Y CA 1.650 59.513 58.100 -0.395 0.000 1.182 83 Y CB -0.580 37.480 38.460 -0.667 0.000 0.983 83 Y HN 0.028 nan 8.280 nan 0.000 0.524 84 G N -0.786 107.992 108.800 -0.036 0.000 2.402 84 G HA2 -0.194 3.766 3.960 0.000 0.000 0.216 84 G HA3 -0.194 3.766 3.960 0.000 0.000 0.216 84 G C 1.660 176.426 174.900 -0.222 0.000 1.162 84 G CA 1.206 46.243 45.100 -0.104 0.000 0.777 84 G HN 0.337 nan 8.290 nan 0.000 0.539 85 V N 1.288 121.040 119.914 -0.271 0.000 2.427 85 V HA -0.020 4.100 4.120 0.000 0.000 0.248 85 V C 2.971 178.884 176.094 -0.302 0.000 1.051 85 V CA 2.022 64.195 62.300 -0.212 0.000 1.048 85 V CB -0.741 30.993 31.823 -0.150 0.000 0.666 85 V HN 0.439 nan 8.190 nan 0.000 0.456 86 G N -0.479 108.015 108.800 -0.510 0.000 2.492 86 G HA2 -0.158 3.803 3.960 0.000 0.000 0.214 86 G HA3 -0.158 3.803 3.960 0.000 0.000 0.214 86 G C 1.278 175.528 174.900 -1.083 0.000 1.147 86 G CA 0.768 45.217 45.100 -1.085 0.000 0.809 86 G HN 0.546 nan 8.290 nan 0.000 0.533 87 E N 2.259 122.019 120.200 -0.734 0.000 2.330 87 E HA -0.401 3.949 4.350 0.000 0.000 0.239 87 E C 2.457 178.792 176.600 -0.441 0.000 1.097 87 E CA 3.128 59.160 56.400 -0.613 0.000 1.031 87 E CB -0.803 28.669 29.700 -0.380 0.000 0.885 87 E HN 0.463 nan 8.360 nan 0.000 0.479 88 S N -0.730 114.757 115.700 -0.354 0.000 2.402 88 S HA -0.131 4.339 4.470 0.000 0.000 0.229 88 S C 1.831 176.366 174.600 -0.109 0.000 1.021 88 S CA 1.059 59.157 58.200 -0.169 0.000 0.974 88 S CB -0.737 62.431 63.200 -0.052 0.000 0.800 88 S HN 0.545 nan 8.310 nan 0.000 0.484 89 F N 1.598 121.438 119.950 -0.184 0.000 2.678 89 F HA 0.464 4.991 4.527 0.000 0.000 0.305 89 F C 1.626 177.233 175.800 -0.322 0.000 1.090 89 F CA 0.136 57.986 58.000 -0.250 0.000 1.272 89 F CB -0.458 38.362 39.000 -0.299 0.000 1.060 89 F HN 0.317 nan 8.300 nan 0.000 0.576 90 T N -3.016 111.308 114.554 -0.383 0.000 3.330 90 T HA 0.130 4.480 4.350 0.000 0.000 0.240 90 T C 1.608 176.335 174.700 0.045 0.000 0.988 90 T CA 0.870 62.892 62.100 -0.130 0.000 1.253 90 T CB -0.825 67.943 68.868 -0.168 0.000 1.163 90 T HN -0.024 nan 8.240 nan 0.000 0.382 91 V N 2.261 122.073 119.914 -0.171 0.000 2.407 91 V HA -0.101 4.019 4.120 0.000 0.000 0.248 91 V C 2.722 178.807 176.094 -0.015 0.000 1.055 91 V CA 1.688 63.909 62.300 -0.131 0.000 1.049 91 V CB -0.732 30.848 31.823 -0.404 0.000 0.662 91 V HN 0.479 nan 8.190 nan 0.000 0.455 92 Q N -0.472 119.299 119.800 -0.047 0.000 2.408 92 Q HA 0.086 4.426 4.340 0.000 0.000 0.205 92 Q C 1.336 177.391 176.000 0.092 0.000 0.919 92 Q CA -0.081 55.728 55.803 0.011 0.000 0.932 92 Q CB -0.081 28.638 28.738 -0.031 0.000 1.058 92 Q HN 0.639 nan 8.270 nan 0.000 0.517 93 R N 1.434 122.016 120.500 0.137 0.000 2.537 93 R HA 0.026 4.366 4.340 0.000 0.000 0.281 93 R C -0.618 175.896 176.300 0.356 0.000 0.988 93 R CA 0.606 56.820 56.100 0.190 0.000 1.077 93 R CB 0.366 30.712 30.300 0.076 0.000 0.932 93 R HN -0.113 nan 8.270 nan 0.000 0.409 94 R N 3.723 124.395 120.500 0.287 0.000 2.569 94 R HA 0.279 4.619 4.340 0.000 0.000 0.293 94 R C -1.599 174.891 176.300 0.317 0.000 1.186 94 R CA -0.630 55.672 56.100 0.338 0.000 0.956 94 R CB 2.133 32.572 30.300 0.230 0.000 1.196 94 R HN 0.355 nan 8.270 nan 0.000 0.444 95 V N 4.501 124.647 119.914 0.385 0.000 2.417 95 V HA 0.330 4.450 4.120 0.000 0.000 0.291 95 V C -0.432 175.808 176.094 0.244 0.000 1.024 95 V CA -1.039 61.399 62.300 0.230 0.000 0.861 95 V CB 1.104 33.026 31.823 0.165 0.000 0.985 95 V HN 0.588 nan 8.190 nan 0.000 0.436 96 Y N 5.604 125.993 120.300 0.148 0.000 2.336 96 Y HA 0.688 5.239 4.550 0.000 0.000 0.331 96 Y C -2.341 173.589 175.900 0.050 0.000 1.211 96 Y CA -3.265 54.883 58.100 0.080 0.000 1.346 96 Y CB 0.049 38.559 38.460 0.082 0.000 1.271 96 Y HN 0.435 nan 8.280 nan 0.000 0.538 97 P HA 0.145 nan 4.420 nan 0.000 0.284 97 P C -1.277 176.166 177.300 0.238 0.000 1.253 97 P CA -0.441 62.770 63.100 0.185 0.000 0.800 97 P CB 1.687 33.367 31.700 -0.033 0.000 0.961 98 E N 2.241 122.553 120.200 0.188 0.000 2.115 98 E HA 0.335 4.685 4.350 0.000 0.000 0.282 98 E C -1.005 175.671 176.600 0.128 0.000 0.987 98 E CA -0.726 55.773 56.400 0.164 0.000 0.797 98 E CB 0.576 30.351 29.700 0.126 0.000 1.086 98 E HN 0.106 nan 8.360 nan 0.000 0.397 99 V N 4.316 124.290 119.914 0.099 0.000 2.481 99 V HA 0.489 4.609 4.120 0.000 0.000 0.286 99 V C -0.098 176.048 176.094 0.087 0.000 1.042 99 V CA -0.468 61.870 62.300 0.063 0.000 0.928 99 V CB 1.805 33.632 31.823 0.005 0.000 0.986 99 V HN 0.802 nan 8.190 nan 0.000 0.462 100 T N 3.433 118.052 114.554 0.107 0.000 2.991 100 T HA 0.506 4.856 4.350 0.000 0.000 0.303 100 T C -0.792 174.018 174.700 0.183 0.000 1.015 100 T CA -0.406 61.796 62.100 0.170 0.000 1.007 100 T CB 1.756 70.755 68.868 0.219 0.000 1.034 100 T HN 0.331 nan 8.240 nan 0.000 0.446 101 V N 4.856 124.868 119.914 0.163 0.000 2.417 101 V HA 0.754 4.874 4.120 0.000 0.000 0.291 101 V C -1.086 175.030 176.094 0.037 0.000 1.024 101 V CA -0.785 61.541 62.300 0.043 0.000 0.861 101 V CB 0.720 32.583 31.823 0.066 0.000 0.985 101 V HN 0.926 nan 8.190 nan 0.000 0.436 102 Y N 4.204 124.389 120.300 -0.190 0.000 2.552 102 Y HA 0.804 5.354 4.550 0.000 0.000 0.337 102 Y C -3.119 172.586 175.900 -0.324 0.000 1.094 102 Y CA -3.117 54.843 58.100 -0.234 0.000 1.028 102 Y CB 1.710 40.131 38.460 -0.066 0.000 1.321 102 Y HN 0.424 nan 8.280 nan 0.000 0.456 103 P HA 0.373 nan 4.420 nan 0.000 0.279 103 P C -0.381 176.898 177.300 -0.034 0.000 1.239 103 P CA 0.126 63.077 63.100 -0.248 0.000 0.789 103 P CB 1.737 33.361 31.700 -0.128 0.000 0.933 114 L N 3.003 124.103 121.223 -0.206 0.000 2.276 114 L HA 0.632 4.972 4.340 0.000 0.000 0.286 114 L C -0.395 176.245 176.870 -0.384 0.000 1.061 114 L CA -0.390 54.286 54.840 -0.274 0.000 0.807 114 L CB 0.660 42.606 42.059 -0.188 0.000 1.177 114 L HN 0.699 nan 8.230 nan 0.000 0.429 115 L N 5.910 126.806 121.223 -0.545 0.000 2.296 115 L HA 0.497 4.837 4.340 0.000 0.000 0.286 115 L C -0.433 176.152 176.870 -0.474 0.000 1.023 115 L CA -0.758 53.684 54.840 -0.663 0.000 0.812 115 L CB 2.040 43.499 42.059 -1.000 0.000 1.223 115 L HN 0.296 nan 8.230 nan 0.000 0.421 116 V N 2.150 121.790 119.914 -0.457 0.000 2.459 116 V HA 0.280 4.400 4.120 0.000 0.000 0.295 116 V C -0.253 175.685 176.094 -0.261 0.000 1.029 116 V CA -0.625 61.438 62.300 -0.395 0.000 0.874 116 V CB 2.045 33.389 31.823 -0.798 0.000 0.985 116 V HN 0.888 nan 8.190 nan 0.000 0.438 117 c N 4.673 123.310 118.600 0.062 0.000 2.291 117 c HA 0.644 5.214 4.570 0.000 0.000 0.322 117 c C 0.517 174.588 174.090 -0.031 0.000 1.205 117 c CA -0.298 56.000 56.329 -0.051 0.000 1.495 117 c CB 0.050 42.352 42.510 -0.347 0.000 2.127 117 c HN 0.919 nan 8.230 nan 0.000 0.452 118 S N 4.586 120.313 115.700 0.046 0.000 2.438 118 S HA 0.658 5.128 4.470 0.000 0.000 0.293 118 S C -0.544 174.125 174.600 0.116 0.000 1.141 118 S CA -0.378 57.904 58.200 0.138 0.000 1.080 118 S CB 0.549 63.924 63.200 0.292 0.000 0.978 118 S HN 0.717 nan 8.310 nan 0.000 0.479 119 V N 7.504 127.496 119.914 0.130 0.000 2.357 119 V HA 0.521 4.641 4.120 0.000 0.000 0.284 119 V C -0.099 176.213 176.094 0.363 0.000 1.018 119 V CA -0.865 61.531 62.300 0.160 0.000 0.841 119 V CB 1.087 32.922 31.823 0.021 0.000 0.991 119 V HN 0.854 nan 8.190 nan 0.000 0.437 120 N N 2.983 121.870 118.700 0.312 0.000 2.321 120 N HA 0.506 5.246 4.740 0.000 0.000 0.290 120 N C 0.805 176.431 175.510 0.194 0.000 1.212 120 N CA -0.126 53.063 53.050 0.231 0.000 0.767 120 N CB 2.233 40.790 38.487 0.117 0.000 1.494 120 N HN 0.911 nan 8.380 nan 0.000 0.479 121 G N 0.572 109.377 108.800 0.009 0.000 2.225 121 G HA2 -0.257 3.703 3.960 0.000 0.000 0.267 121 G HA3 -0.257 3.703 3.960 0.000 0.000 0.267 121 G C -0.245 174.669 174.900 0.024 0.000 1.024 121 G CA 0.731 45.813 45.100 -0.029 0.000 0.784 121 G HN 0.568 nan 8.290 nan 0.000 0.507 122 F N -1.574 118.408 119.950 0.053 0.000 2.432 122 F HA 0.861 5.388 4.527 0.000 0.000 0.329 122 F C -0.237 175.756 175.800 0.322 0.000 1.076 122 F CA -2.763 55.241 58.000 0.007 0.000 1.018 122 F CB 1.189 39.974 39.000 -0.359 0.000 1.201 122 F HN 0.105 nan 8.300 nan 0.000 0.489 123 Y N 3.060 123.619 120.300 0.432 0.000 2.482 123 Y HA 0.474 5.024 4.550 0.000 0.000 0.334 123 Y C -2.811 173.440 175.900 0.585 0.000 1.091 123 Y CA -2.432 55.992 58.100 0.541 0.000 1.027 123 Y CB 2.455 41.151 38.460 0.393 0.000 1.306 123 Y HN 0.518 nan 8.280 nan 0.000 0.446 124 P HA 0.141 nan 4.420 nan 0.000 0.286 124 P C 0.360 177.544 177.300 -0.194 0.000 1.293 124 P CA 0.428 63.230 63.100 -0.497 0.000 0.770 124 P CB 0.970 32.450 31.700 -0.367 0.000 1.206 125 G N -0.404 107.931 108.800 -0.776 0.000 2.443 125 G HA2 -0.109 3.852 3.960 0.000 0.000 0.219 125 G HA3 -0.109 3.852 3.960 0.000 0.000 0.219 125 G C 0.425 175.146 174.900 -0.297 0.000 1.131 125 G CA 0.173 44.627 45.100 -1.076 0.000 0.775 125 G HN 0.523 nan 8.290 nan 0.000 0.547 126 S N 0.278 115.846 115.700 -0.220 0.000 2.571 126 S HA 0.356 4.826 4.470 0.000 0.000 0.297 126 S C -0.290 174.265 174.600 -0.076 0.000 1.234 126 S CA 0.227 58.343 58.200 -0.141 0.000 1.120 126 S CB 0.630 63.737 63.200 -0.156 0.000 0.923 126 S HN 0.350 nan 8.310 nan 0.000 0.504 127 I N 2.062 122.584 120.570 -0.080 0.000 2.918 127 I HA 0.380 4.550 4.170 0.000 0.000 0.301 127 I C -1.456 174.592 176.117 -0.114 0.000 1.312 127 I CA -0.510 60.721 61.300 -0.115 0.000 1.007 127 I CB 2.072 39.866 38.000 -0.343 0.000 1.281 127 I HN 0.451 nan 8.210 nan 0.000 0.440 128 E N 5.227 125.360 120.200 -0.112 0.000 2.216 128 E HA 0.507 4.857 4.350 0.000 0.000 0.260 128 E C -1.603 174.934 176.600 -0.104 0.000 0.880 128 E CA -0.680 55.669 56.400 -0.085 0.000 0.765 128 E CB 2.565 32.234 29.700 -0.051 0.000 1.174 128 E HN 0.293 nan 8.360 nan 0.000 0.417 129 V N 3.840 123.689 119.914 -0.108 0.000 2.409 129 V HA 0.503 4.623 4.120 0.000 0.000 0.291 129 V C -0.098 175.914 176.094 -0.138 0.000 1.020 129 V CA -0.738 61.474 62.300 -0.146 0.000 0.848 129 V CB 1.390 33.114 31.823 -0.165 0.000 0.990 129 V HN 0.575 nan 8.190 nan 0.000 0.430 130 R N 2.654 123.063 120.500 -0.153 0.000 2.744 130 R HA 0.513 4.853 4.340 0.000 0.000 0.279 130 R C -1.727 174.443 176.300 -0.216 0.000 0.977 130 R CA -0.595 55.405 56.100 -0.167 0.000 0.906 130 R CB 2.615 32.826 30.300 -0.148 0.000 1.197 130 R HN 0.650 nan 8.270 nan 0.000 0.463 131 W N 2.194 123.374 121.300 -0.199 0.000 2.469 131 W HA 0.452 5.112 4.660 0.000 0.000 0.320 131 W C -0.710 175.654 176.519 -0.258 0.000 1.086 131 W CA -0.297 56.999 57.345 -0.081 0.000 1.211 131 W CB 1.082 30.516 29.460 -0.043 0.000 1.298 131 W HN 0.347 nan 8.180 nan 0.000 0.525 132 F N 2.541 122.731 119.950 0.400 0.000 2.556 132 F HA 0.488 5.015 4.527 0.000 0.000 0.314 132 F C -0.007 175.934 175.800 0.234 0.000 1.106 132 F CA -1.293 56.847 58.000 0.234 0.000 0.911 132 F CB 2.009 41.086 39.000 0.128 0.000 1.190 132 F HN 0.117 nan 8.300 nan 0.000 0.448 133 R N 2.956 123.618 120.500 0.271 0.000 2.451 133 R HA 0.355 4.695 4.340 0.000 0.000 0.307 133 R C -0.631 175.672 176.300 0.005 0.000 0.965 133 R CA -0.395 55.712 56.100 0.011 0.000 0.865 133 R CB 0.550 30.844 30.300 -0.010 0.000 1.174 133 R HN 0.828 nan 8.270 nan 0.000 0.455 134 N N 3.186 121.853 118.700 -0.056 0.000 2.740 134 N HA -0.196 4.544 4.740 0.000 0.000 0.248 134 N C 0.589 176.119 175.510 0.033 0.000 1.062 134 N CA 1.552 54.586 53.050 -0.027 0.000 0.704 134 N CB -1.153 37.307 38.487 -0.045 0.000 0.968 134 N HN 1.112 nan 8.380 nan 0.000 0.547 135 G N -1.465 107.379 108.800 0.073 0.000 2.189 135 G HA2 -0.375 3.585 3.960 0.000 0.000 0.267 135 G HA3 -0.375 3.585 3.960 0.000 0.000 0.267 135 G C -0.006 175.019 174.900 0.209 0.000 0.975 135 G CA 1.050 46.192 45.100 0.070 0.000 0.644 135 G HN 0.599 nan 8.290 nan 0.000 0.537 136 Q N 0.367 120.323 119.800 0.261 0.000 2.312 136 Q HA 0.626 4.966 4.340 0.000 0.000 0.263 136 Q C 0.180 176.346 176.000 0.276 0.000 0.995 136 Q CA -0.580 55.375 55.803 0.254 0.000 0.853 136 Q CB 0.989 29.798 28.738 0.119 0.000 1.300 136 Q HN 0.458 nan 8.270 nan 0.000 0.448 137 E N 1.331 121.603 120.200 0.120 0.000 2.408 137 E HA 0.070 4.420 4.350 0.000 0.000 0.259 137 E C -0.836 175.683 176.600 -0.135 0.000 1.110 137 E CA 0.004 56.201 56.400 -0.339 0.000 0.929 137 E CB 0.730 30.137 29.700 -0.489 0.000 0.971 137 E HN 0.440 nan 8.360 nan 0.000 0.438 138 E N 0.279 120.391 120.200 -0.145 0.000 2.199 138 E HA 0.297 4.647 4.350 0.000 0.000 0.265 138 E C 0.064 176.638 176.600 -0.044 0.000 0.882 138 E CA -0.078 56.300 56.400 -0.036 0.000 0.759 138 E CB 1.691 31.408 29.700 0.028 0.000 1.148 138 E HN 0.468 nan 8.360 nan 0.000 0.412 139 K N 1.591 121.971 120.400 -0.033 0.000 2.309 139 K HA 0.165 4.485 4.320 0.000 0.000 0.210 139 K C 0.946 177.534 176.600 -0.020 0.000 1.114 139 K CA 1.127 57.398 56.287 -0.027 0.000 0.912 139 K CB -0.748 31.736 32.500 -0.026 0.000 1.198 139 K HN 0.618 nan 8.250 nan 0.000 0.471 140 T N -2.244 112.296 114.554 -0.022 0.000 2.919 140 T HA 0.435 4.785 4.350 0.000 0.000 0.302 140 T C 1.341 176.016 174.700 -0.042 0.000 1.031 140 T CA 0.681 62.765 62.100 -0.026 0.000 1.127 140 T CB 0.943 69.798 68.868 -0.021 0.000 0.952 140 T HN 1.672 nan 8.240 nan 0.000 0.540 141 G N 1.261 110.031 108.800 -0.050 0.000 2.199 141 G HA2 -0.226 3.734 3.960 0.000 0.000 0.254 141 G HA3 -0.226 3.734 3.960 0.000 0.000 0.254 141 G C 0.060 174.898 174.900 -0.104 0.000 0.982 141 G CA -0.050 45.002 45.100 -0.080 0.000 0.632 141 G HN 1.090 nan 8.290 nan 0.000 0.529 142 V N 1.125 121.000 119.914 -0.065 0.000 2.465 142 V HA 0.657 4.777 4.120 0.000 0.000 0.279 142 V C 0.470 176.561 176.094 -0.005 0.000 1.045 142 V CA -0.536 61.743 62.300 -0.033 0.000 0.938 142 V CB 1.724 33.576 31.823 0.049 0.000 0.986 142 V HN 0.397 nan 8.190 nan 0.000 0.467 143 V N 3.328 123.246 119.914 0.006 0.000 2.656 143 V HA 0.641 4.761 4.120 0.000 0.000 0.307 143 V C -0.121 175.998 176.094 0.042 0.000 1.051 143 V CA -0.414 61.892 62.300 0.011 0.000 0.893 143 V CB 2.023 33.839 31.823 -0.011 0.000 0.999 143 V HN 0.850 nan 8.190 nan 0.000 0.426 144 S N 1.480 117.203 115.700 0.037 0.000 2.607 144 S HA 0.494 4.964 4.470 0.000 0.000 0.303 144 S C 0.654 175.278 174.600 0.040 0.000 1.086 144 S CA 0.121 58.349 58.200 0.047 0.000 0.995 144 S CB 2.141 65.366 63.200 0.042 0.000 1.084 144 S HN 0.867 nan 8.310 nan 0.000 0.507 145 T N 1.963 116.547 114.554 0.050 0.000 3.060 145 T HA 0.458 4.808 4.350 0.000 0.000 0.249 145 T C 0.764 175.495 174.700 0.051 0.000 1.079 145 T CA 1.136 63.265 62.100 0.048 0.000 1.013 145 T CB -1.030 67.872 68.868 0.057 0.000 0.975 145 T HN 1.499 nan 8.240 nan 0.000 0.518 146 G N 0.991 109.824 108.800 0.055 0.000 2.760 146 G HA2 -0.160 3.800 3.960 0.000 0.000 0.246 146 G HA3 -0.160 3.800 3.960 0.000 0.000 0.246 146 G C -0.769 174.181 174.900 0.083 0.000 1.359 146 G CA -0.673 44.459 45.100 0.055 0.000 0.861 146 G HN 0.455 nan 8.290 nan 0.000 0.541 147 L N 0.090 121.361 121.223 0.080 0.000 2.410 147 L HA 0.482 4.822 4.340 0.000 0.000 0.273 147 L C 0.619 177.579 176.870 0.151 0.000 1.152 147 L CA -0.136 54.778 54.840 0.123 0.000 0.855 147 L CB 0.550 42.643 42.059 0.056 0.000 1.129 147 L HN 0.407 nan 8.230 nan 0.000 0.463 148 I N 3.675 124.358 120.570 0.188 0.000 2.410 148 I HA 0.238 4.408 4.170 0.000 0.000 0.286 148 I C -0.200 175.991 176.117 0.124 0.000 1.009 148 I CA -0.498 60.879 61.300 0.129 0.000 1.111 148 I CB 1.806 39.846 38.000 0.067 0.000 1.262 148 I HN 0.595 nan 8.210 nan 0.000 0.443 149 Q N 4.689 124.510 119.800 0.035 0.000 2.288 149 Q HA 0.217 4.557 4.340 0.000 0.000 0.258 149 Q C 0.452 176.313 176.000 -0.233 0.000 0.957 149 Q CA -0.251 55.395 55.803 -0.262 0.000 0.919 149 Q CB 0.912 29.514 28.738 -0.228 0.000 1.185 149 Q HN 0.487 nan 8.270 nan 0.000 0.408 150 N N 2.398 120.916 118.700 -0.302 0.000 2.398 150 N HA 0.072 4.812 4.740 0.000 0.000 0.188 150 N C 0.487 175.890 175.510 -0.178 0.000 1.122 150 N CA 0.800 53.737 53.050 -0.189 0.000 0.866 150 N CB 0.674 39.063 38.487 -0.163 0.000 0.970 150 N HN 0.890 nan 8.380 nan 0.000 0.462 151 G N 1.878 110.533 108.800 -0.242 0.000 2.160 151 G HA2 -0.244 3.716 3.960 0.000 0.000 0.251 151 G HA3 -0.244 3.716 3.960 0.000 0.000 0.251 151 G C -0.239 174.564 174.900 -0.161 0.000 1.008 151 G CA 0.562 45.541 45.100 -0.202 0.000 0.724 151 G HN 0.534 nan 8.290 nan 0.000 0.514 152 D N -2.362 117.937 120.400 -0.169 0.000 3.007 152 D HA 0.171 4.811 4.640 0.000 0.000 0.363 152 D C 0.411 176.766 176.300 0.091 0.000 1.474 152 D CA -0.810 53.185 54.000 -0.009 0.000 0.767 152 D CB -1.055 39.737 40.800 -0.013 0.000 1.227 152 D HN 0.621 nan 8.370 nan 0.000 0.471 153 W N 0.152 121.312 121.300 -0.234 0.000 5.361 153 W HA -0.185 4.475 4.660 0.000 0.000 0.385 153 W C -0.355 176.057 176.519 -0.177 0.000 1.458 153 W CA 0.584 57.754 57.345 -0.292 0.000 0.922 153 W CB -2.459 26.762 29.460 -0.397 0.000 2.606 153 W HN 0.125 nan 8.180 nan 0.000 1.450 154 T N -0.174 114.284 114.554 -0.160 0.000 2.982 154 T HA 0.644 4.994 4.350 0.000 0.000 0.321 154 T C -0.775 173.625 174.700 -0.501 0.000 1.229 154 T CA -0.651 61.355 62.100 -0.157 0.000 1.044 154 T CB 1.439 70.246 68.868 -0.103 0.000 1.184 154 T HN -0.145 nan 8.240 nan 0.000 0.477 155 F N 1.695 121.362 119.950 -0.470 0.000 2.618 155 F HA 0.730 5.257 4.527 0.000 0.000 0.332 155 F C 0.201 175.488 175.800 -0.854 0.000 1.061 155 F CA -0.826 56.769 58.000 -0.675 0.000 0.974 155 F CB 1.946 40.422 39.000 -0.874 0.000 1.310 155 F HN 0.498 nan 8.300 nan 0.000 0.491 156 Q N -0.287 119.380 119.800 -0.222 0.000 2.418 156 Q HA 0.738 5.078 4.340 0.000 0.000 0.282 156 Q C -1.647 174.475 176.000 0.204 0.000 1.044 156 Q CA -0.937 54.872 55.803 0.011 0.000 0.813 156 Q CB 2.589 31.343 28.738 0.027 0.000 1.428 156 Q HN 0.606 nan 8.270 nan 0.000 0.402 157 T N 1.127 115.865 114.554 0.307 0.000 2.923 157 T HA 0.618 4.968 4.350 0.000 0.000 0.311 157 T C -2.142 172.652 174.700 0.158 0.000 1.183 157 T CA -0.522 61.717 62.100 0.231 0.000 1.020 157 T CB 1.636 70.667 68.868 0.270 0.000 1.165 157 T HN 0.540 nan 8.240 nan 0.000 0.482 158 L N 4.248 125.538 121.223 0.111 0.000 2.381 158 L HA 0.811 5.151 4.340 0.000 0.000 0.274 158 L C -1.291 175.625 176.870 0.078 0.000 0.988 158 L CA -0.496 54.397 54.840 0.088 0.000 0.824 158 L CB 2.019 44.130 42.059 0.086 0.000 1.263 158 L HN 0.488 nan 8.230 nan 0.000 0.410 159 V N 5.552 125.522 119.914 0.094 0.000 2.409 159 V HA 0.483 4.603 4.120 0.000 0.000 0.290 159 V C -0.155 176.131 176.094 0.321 0.000 1.017 159 V CA -0.461 61.946 62.300 0.178 0.000 0.841 159 V CB 1.512 33.424 31.823 0.149 0.000 1.003 159 V HN 0.736 nan 8.190 nan 0.000 0.426 160 M N 5.648 125.335 119.600 0.144 0.000 2.318 160 M HA 0.615 5.095 4.480 0.000 0.000 0.347 160 M C -0.832 175.347 176.300 -0.202 0.000 1.175 160 M CA -0.436 54.849 55.300 -0.026 0.000 1.075 160 M CB 1.684 34.236 32.600 -0.081 0.000 1.614 160 M HN 0.507 nan 8.290 nan 0.000 0.456 161 L N 2.539 123.431 121.223 -0.551 0.000 2.343 161 L HA 0.444 4.784 4.340 0.000 0.000 0.278 161 L C -0.979 175.572 176.870 -0.533 0.000 0.996 161 L CA -0.168 54.231 54.840 -0.735 0.000 0.831 161 L CB 1.562 42.700 42.059 -1.535 0.000 1.232 161 L HN 0.641 nan 8.230 nan 0.000 0.413 162 E N 3.324 123.324 120.200 -0.334 0.000 2.159 162 E HA 0.218 4.568 4.350 0.000 0.000 0.272 162 E C -0.600 175.856 176.600 -0.240 0.000 1.138 162 E CA 0.129 56.383 56.400 -0.243 0.000 0.915 162 E CB 0.448 30.057 29.700 -0.151 0.000 1.028 162 E HN 0.560 nan 8.360 nan 0.000 0.423 163 T N 2.418 116.806 114.554 -0.277 0.000 2.795 163 T HA 0.474 4.824 4.350 0.000 0.000 0.282 163 T C 0.208 174.861 174.700 -0.077 0.000 0.980 163 T CA -0.590 61.368 62.100 -0.237 0.000 1.012 163 T CB 1.035 69.609 68.868 -0.489 0.000 0.936 163 T HN 0.370 nan 8.240 nan 0.000 0.457 170 V N 2.930 122.743 119.914 -0.169 0.000 2.432 170 V HA 0.542 4.662 4.120 0.000 0.000 0.271 170 V C -0.741 175.297 176.094 -0.093 0.000 1.046 170 V CA -0.399 61.875 62.300 -0.044 0.000 0.945 170 V CB 0.017 31.837 31.823 -0.006 0.000 0.992 170 V HN 0.748 nan 8.190 nan 0.000 0.471 171 Y N 2.673 123.168 120.300 0.325 0.000 2.334 171 Y HA 0.518 5.068 4.550 0.000 0.000 0.336 171 Y C 0.600 176.790 175.900 0.484 0.000 0.960 171 Y CA -0.489 57.870 58.100 0.431 0.000 1.164 171 Y CB 2.014 40.754 38.460 0.466 0.000 1.155 171 Y HN 0.628 nan 8.280 nan 0.000 0.478 172 T N 2.478 117.366 114.554 0.557 0.000 2.792 172 T HA 0.374 4.724 4.350 0.000 0.000 0.280 172 T C -0.912 173.926 174.700 0.230 0.000 0.990 172 T CA -0.586 61.721 62.100 0.345 0.000 0.960 172 T CB 0.589 69.564 68.868 0.177 0.000 0.939 172 T HN 0.782 nan 8.240 nan 0.000 0.439 173 c N 5.915 124.440 118.600 -0.124 0.000 2.285 173 c HA 0.598 5.168 4.570 0.000 0.000 0.335 173 c C 0.034 174.004 174.090 -0.201 0.000 1.267 173 c CA -0.404 55.600 56.329 -0.542 0.000 1.762 173 c CB -0.330 41.638 42.510 -0.905 0.000 2.365 173 c HN 1.014 nan 8.230 nan 0.000 0.527 174 Q N 4.381 124.131 119.800 -0.085 0.000 2.312 174 Q HA 0.716 5.056 4.340 0.000 0.000 0.263 174 Q C -1.585 174.379 176.000 -0.060 0.000 0.995 174 Q CA -0.450 55.350 55.803 -0.006 0.000 0.853 174 Q CB 1.822 30.658 28.738 0.163 0.000 1.300 174 Q HN 0.687 nan 8.270 nan 0.000 0.448 175 V N 3.614 123.485 119.914 -0.071 0.000 2.531 175 V HA 0.366 4.486 4.120 0.000 0.000 0.301 175 V C -0.988 175.072 176.094 -0.057 0.000 1.034 175 V CA -0.717 61.525 62.300 -0.097 0.000 0.865 175 V CB 1.939 33.678 31.823 -0.140 0.000 0.995 175 V HN 0.820 nan 8.190 nan 0.000 0.424 176 E N 3.940 124.109 120.200 -0.051 0.000 2.158 176 E HA 0.530 4.880 4.350 0.000 0.000 0.271 176 E C -1.051 175.548 176.600 -0.001 0.000 0.911 176 E CA -0.516 55.871 56.400 -0.022 0.000 0.767 176 E CB 1.747 31.433 29.700 -0.023 0.000 1.120 176 E HN 0.714 nan 8.360 nan 0.000 0.405 177 H N 3.334 122.349 119.070 -0.091 0.000 2.974 177 H HA 0.182 4.738 4.556 0.000 0.000 0.366 177 H C -2.264 173.048 175.328 -0.026 0.000 1.155 177 H CA -2.154 53.840 56.048 -0.090 0.000 1.186 177 H CB 2.315 32.006 29.762 -0.118 0.000 1.799 177 H HN 0.221 nan 8.280 nan 0.000 0.541 178 P HA -0.200 nan 4.420 nan 0.000 0.217 178 P C 1.354 178.597 177.300 -0.095 0.000 1.151 178 P CA 2.227 65.146 63.100 -0.301 0.000 0.849 178 P CB 0.145 31.622 31.700 -0.371 0.000 0.787 179 S N -2.051 113.681 115.700 0.052 0.000 2.547 179 S HA -0.018 4.452 4.470 0.000 0.000 0.235 179 S C 0.646 175.349 174.600 0.173 0.000 0.980 179 S CA 0.434 58.774 58.200 0.234 0.000 0.941 179 S CB -1.031 62.444 63.200 0.459 0.000 0.763 179 S HN 0.030 nan 8.310 nan 0.000 0.532 180 L N 1.274 122.572 121.223 0.124 0.000 2.334 180 L HA 0.453 4.793 4.340 0.000 0.000 0.273 180 L C 1.579 178.459 176.870 0.018 0.000 1.013 180 L CA -0.431 54.443 54.840 0.057 0.000 0.816 180 L CB 1.726 43.816 42.059 0.052 0.000 1.278 180 L HN 0.156 nan 8.230 nan 0.000 0.431 181 T N -3.301 111.253 114.554 -0.000 0.000 3.014 181 T HA 0.068 4.418 4.350 0.000 0.000 0.263 181 T C 0.656 175.347 174.700 -0.014 0.000 1.078 181 T CA 0.547 62.643 62.100 -0.008 0.000 1.135 181 T CB -0.002 68.859 68.868 -0.011 0.000 0.895 181 T HN 0.628 nan 8.240 nan 0.000 0.480 182 S N 0.470 116.158 115.700 -0.019 0.000 2.618 182 S HA 0.717 5.187 4.470 0.000 0.000 0.277 182 S C -3.360 171.225 174.600 -0.026 0.000 1.138 182 S CA -1.696 56.490 58.200 -0.025 0.000 0.844 182 S CB 1.340 64.521 63.200 -0.032 0.000 1.127 182 S HN 0.020 nan 8.310 nan 0.000 0.474 183 P HA 0.321 nan 4.420 nan 0.000 0.272 183 P C -1.059 176.216 177.300 -0.041 0.000 1.223 183 P CA -0.402 62.679 63.100 -0.032 0.000 0.784 183 P CB 0.311 31.990 31.700 -0.035 0.000 0.923 184 L N 2.393 123.592 121.223 -0.041 0.000 2.264 184 L HA 0.383 4.723 4.340 0.000 0.000 0.289 184 L C 0.601 177.442 176.870 -0.048 0.000 1.044 184 L CA -0.248 54.566 54.840 -0.043 0.000 0.807 184 L CB 0.897 42.934 42.059 -0.038 0.000 1.192 184 L HN 0.453 nan 8.230 nan 0.000 0.425 185 T N 0.674 115.203 114.554 -0.042 0.000 2.829 185 T HA 0.657 5.007 4.350 0.000 0.000 0.280 185 T C -0.553 174.142 174.700 -0.008 0.000 0.999 185 T CA -0.713 61.364 62.100 -0.038 0.000 0.983 185 T CB 1.985 70.821 68.868 -0.053 0.000 0.968 185 T HN 0.147 nan 8.240 nan 0.000 0.446 186 V N 3.382 123.299 119.914 0.006 0.000 2.376 186 V HA 0.413 4.534 4.120 0.000 0.000 0.287 186 V C -0.273 175.896 176.094 0.125 0.000 1.015 186 V CA -0.782 61.554 62.300 0.059 0.000 0.834 186 V CB 1.237 33.093 31.823 0.056 0.000 1.001 186 V HN 0.979 nan 8.190 nan 0.000 0.428 187 E N 3.803 124.093 120.200 0.151 0.000 2.197 187 E HA 0.422 4.772 4.350 0.000 0.000 0.281 187 E C -1.231 175.556 176.600 0.312 0.000 0.995 187 E CA -0.401 56.125 56.400 0.211 0.000 0.808 187 E CB 2.007 31.779 29.700 0.120 0.000 1.093 187 E HN 0.658 nan 8.360 nan 0.000 0.394 188 W N 3.275 124.688 121.300 0.189 0.000 2.819 188 W HA 0.451 5.111 4.660 0.000 0.000 0.337 188 W C -0.752 175.892 176.519 0.208 0.000 1.077 188 W CA -0.417 57.044 57.345 0.194 0.000 1.226 188 W CB 1.122 30.722 29.460 0.235 0.000 1.419 188 W HN 0.445 nan 8.180 nan 0.000 0.502 189 R N 2.873 123.022 120.500 -0.585 0.000 2.846 189 R HA 0.909 5.249 4.340 0.000 0.000 0.263 189 R C -1.018 174.545 176.300 -1.228 0.000 1.080 189 R CA -1.066 54.620 56.100 -0.690 0.000 0.961 189 R CB 1.639 31.765 30.300 -0.290 0.000 1.231 189 R HN 0.489 nan 8.270 nan 0.000 0.465 190 A N 0.000 122.386 122.820 -0.724 0.000 2.254 190 A HA 0.000 4.320 4.320 0.000 0.000 0.244 190 A CA 0.000 51.727 52.037 -0.517 0.000 0.836 190 A CB 0.000 18.785 19.000 -0.359 0.000 0.831 190 A HN 0.000 nan 8.150 nan 0.000 0.486