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 1s5u_1_G DATA FIRST_RESID 3 DATA SEQUENCE TTLFRWPVRV YYEDTDAGGV VYHASYVAFY ERARTEMLRH HHFSQQALMA DATA SEQUENCE ERVAFVVRKM TVEYYAPARL DDMLEIQTEI TSMRGTSLVF TQRIVNAENT DATA SEQUENCE LLNEAEVLVV CVDPLKMKPR ALPKSIVAEF 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 0.000 174.800 174.700 0.167 0.000 1.109 3 T CA 0.000 62.191 62.100 0.151 0.000 1.349 3 T CB 0.000 68.969 68.868 0.167 0.000 0.612 4 T N 1.995 116.690 114.554 0.234 0.000 2.926 4 T HA 0.362 4.712 4.350 0.000 0.000 0.307 4 T C 0.109 174.954 174.700 0.241 0.000 1.059 4 T CA -0.385 61.845 62.100 0.217 0.000 1.122 4 T CB 0.195 69.209 68.868 0.244 0.000 0.972 4 T HN 0.413 nan 8.240 nan 0.000 0.545 5 L N 4.094 125.425 121.223 0.180 0.000 2.418 5 L HA 0.377 4.717 4.340 0.000 0.000 0.274 5 L C -0.598 176.401 176.870 0.216 0.000 1.135 5 L CA -0.145 54.803 54.840 0.180 0.000 0.870 5 L CB -0.472 41.653 42.059 0.110 0.000 1.154 5 L HN 0.542 nan 8.230 nan 0.000 0.462 6 F N 5.774 125.796 119.950 0.119 0.000 2.408 6 F HA 0.560 5.087 4.527 0.000 0.000 0.344 6 F C 0.044 175.902 175.800 0.095 0.000 1.112 6 F CA -0.457 57.589 58.000 0.076 0.000 1.096 6 F CB 0.555 39.626 39.000 0.119 0.000 1.129 6 F HN 0.482 nan 8.300 nan 0.000 0.486 7 R N 5.860 125.952 120.500 -0.680 0.000 2.445 7 R HA 0.275 4.615 4.340 0.000 0.000 0.308 7 R C -1.488 174.482 176.300 -0.549 0.000 0.961 7 R CA -0.694 55.147 56.100 -0.430 0.000 0.862 7 R CB 1.736 31.879 30.300 -0.262 0.000 1.144 7 R HN 0.787 nan 8.270 nan 0.000 0.447 8 W N 6.322 127.393 121.300 -0.382 0.000 2.619 8 W HA 0.345 5.005 4.660 0.000 0.000 0.327 8 W C -2.806 173.624 176.519 -0.149 0.000 1.027 8 W CA -2.291 54.917 57.345 -0.228 0.000 1.233 8 W CB 2.173 31.641 29.460 0.014 0.000 1.370 8 W HN 0.413 nan 8.180 nan 0.000 0.453 9 P HA 0.273 nan 4.420 nan 0.000 0.284 9 P C -1.202 175.646 177.300 -0.753 0.000 1.253 9 P CA -0.008 62.707 63.100 -0.641 0.000 0.800 9 P CB 2.553 33.922 31.700 -0.552 0.000 0.961 10 V N 3.640 123.260 119.914 -0.490 0.000 2.623 10 V HA 0.362 4.482 4.120 0.000 0.000 0.304 10 V C 0.216 176.048 176.094 -0.435 0.000 1.054 10 V CA -0.762 61.244 62.300 -0.491 0.000 0.882 10 V CB 1.954 33.371 31.823 -0.676 0.000 1.002 10 V HN 0.528 nan 8.190 nan 0.000 0.424 11 R N 3.491 123.760 120.500 -0.384 0.000 2.349 11 R HA 0.636 4.976 4.340 0.000 0.000 0.299 11 R C -1.013 174.943 176.300 -0.574 0.000 1.027 11 R CA -0.211 55.607 56.100 -0.471 0.000 0.958 11 R CB 1.507 31.483 30.300 -0.539 0.000 1.047 11 R HN 0.493 nan 8.270 nan 0.000 0.468 12 V N 6.344 125.972 119.914 -0.476 0.000 2.432 12 V HA 0.281 4.401 4.120 0.000 0.000 0.271 12 V C -0.541 175.289 176.094 -0.440 0.000 1.046 12 V CA -0.099 62.034 62.300 -0.279 0.000 0.945 12 V CB 0.281 32.036 31.823 -0.113 0.000 0.992 12 V HN 0.649 nan 8.190 nan 0.000 0.471 13 Y N 2.641 122.945 120.300 0.007 0.000 2.631 13 Y HA 0.411 4.961 4.550 0.000 0.000 0.328 13 Y C 0.842 176.743 175.900 0.001 0.000 1.118 13 Y CA -0.812 57.276 58.100 -0.019 0.000 1.206 13 Y CB 0.645 39.130 38.460 0.042 0.000 1.337 13 Y HN 0.458 nan 8.280 nan 0.000 0.515 14 Y N 0.780 121.201 120.300 0.201 0.000 2.193 14 Y HA -0.291 4.259 4.550 0.000 0.000 0.285 14 Y C 2.325 178.273 175.900 0.080 0.000 1.166 14 Y CA 2.104 60.265 58.100 0.102 0.000 1.181 14 Y CB -0.308 38.196 38.460 0.073 0.000 0.976 14 Y HN 0.717 nan 8.280 nan 0.000 0.520 15 E N -0.682 119.678 120.200 0.267 0.000 2.267 15 E HA -0.213 4.137 4.350 0.000 0.000 0.197 15 E C 0.877 177.547 176.600 0.116 0.000 0.998 15 E CA 1.635 58.127 56.400 0.153 0.000 0.830 15 E CB -0.288 29.490 29.700 0.130 0.000 0.751 15 E HN 0.480 nan 8.360 nan 0.000 0.491 16 D N 1.282 121.772 120.400 0.149 0.000 2.346 16 D HA -0.021 4.619 4.640 0.000 0.000 0.206 16 D C 0.962 177.281 176.300 0.032 0.000 1.001 16 D CA 1.096 55.146 54.000 0.083 0.000 0.871 16 D CB 0.307 41.218 40.800 0.185 0.000 0.943 16 D HN 0.318 nan 8.370 nan 0.000 0.518 17 T N -0.116 114.478 114.554 0.067 0.000 2.881 17 T HA 0.422 4.772 4.350 0.000 0.000 0.278 17 T C -0.196 174.539 174.700 0.058 0.000 0.982 17 T CA -0.809 61.327 62.100 0.061 0.000 0.989 17 T CB 2.121 71.033 68.868 0.074 0.000 1.058 17 T HN -0.060 nan 8.240 nan 0.000 0.529 18 D N -0.745 119.693 120.400 0.064 0.000 2.585 18 D HA 0.563 5.203 4.640 0.000 0.000 0.254 18 D C 1.188 177.516 176.300 0.047 0.000 1.067 18 D CA -0.633 53.384 54.000 0.030 0.000 1.090 18 D CB 0.725 41.553 40.800 0.046 0.000 1.408 18 D HN 0.595 nan 8.370 nan 0.000 0.554 19 A N -0.400 122.436 122.820 0.026 0.000 2.131 19 A HA 0.096 4.416 4.320 0.000 0.000 0.220 19 A C 1.919 179.528 177.584 0.041 0.000 1.158 19 A CA 1.697 53.752 52.037 0.031 0.000 0.665 19 A CB -1.435 17.573 19.000 0.013 0.000 0.795 19 A HN 0.668 nan 8.150 nan 0.000 0.460 20 G N -1.816 107.015 108.800 0.051 0.000 2.679 20 G HA2 0.308 4.268 3.960 0.000 0.000 0.212 20 G HA3 0.308 4.268 3.960 0.000 0.000 0.212 20 G C 1.223 176.153 174.900 0.051 0.000 1.137 20 G CA 0.571 45.701 45.100 0.050 0.000 0.787 20 G HN 1.639 nan 8.290 nan 0.000 0.534 21 G N -1.630 107.204 108.800 0.057 0.000 2.157 21 G HA2 -0.075 3.885 3.960 0.000 0.000 0.248 21 G HA3 -0.075 3.885 3.960 0.000 0.000 0.248 21 G C 0.317 175.247 174.900 0.050 0.000 0.979 21 G CA 0.778 45.910 45.100 0.053 0.000 0.650 21 G HN 1.569 nan 8.290 nan 0.000 0.529 22 V N -3.376 116.574 119.914 0.060 0.000 3.158 22 V HA 0.890 5.010 4.120 0.000 0.000 0.311 22 V C 0.795 176.923 176.094 0.056 0.000 1.181 22 V CA -1.126 61.214 62.300 0.065 0.000 1.054 22 V CB 1.729 33.605 31.823 0.088 0.000 1.085 22 V HN 0.602 nan 8.190 nan 0.000 0.446 23 V N 1.663 121.595 119.914 0.030 0.000 2.585 23 V HA 0.095 4.215 4.120 0.000 0.000 0.296 23 V C 0.002 176.042 176.094 -0.089 0.000 1.035 23 V CA 0.129 62.364 62.300 -0.109 0.000 1.084 23 V CB 0.193 31.792 31.823 -0.373 0.000 0.953 23 V HN 0.842 nan 8.190 nan 0.000 0.483 24 Y N 6.316 126.490 120.300 -0.210 0.000 2.526 24 Y HA 0.032 4.582 4.550 0.000 0.000 0.330 24 Y C 1.916 177.701 175.900 -0.192 0.000 1.156 24 Y CA -0.444 57.570 58.100 -0.143 0.000 1.419 24 Y CB 0.349 38.716 38.460 -0.155 0.000 1.250 24 Y HN 0.833 nan 8.280 nan 0.000 0.540 25 H N 3.973 122.682 119.070 -0.600 0.000 2.426 25 H HA -0.174 4.382 4.556 0.000 0.000 0.298 25 H C 1.527 176.678 175.328 -0.295 0.000 1.107 25 H CA 1.549 57.361 56.048 -0.393 0.000 1.298 25 H CB -0.751 28.622 29.762 -0.648 0.000 1.377 25 H HN 0.668 nan 8.280 nan 0.000 0.519 26 A N 0.828 122.957 122.820 -1.150 0.000 2.066 26 A HA -0.041 4.279 4.320 0.000 0.000 0.218 26 A C 2.619 180.033 177.584 -0.284 0.000 1.157 26 A CA 1.028 52.720 52.037 -0.574 0.000 0.670 26 A CB -0.455 18.259 19.000 -0.476 0.000 0.804 26 A HN 0.479 nan 8.150 nan 0.000 0.453 27 S N -1.050 114.434 115.700 -0.360 0.000 2.383 27 S HA -0.124 4.346 4.470 0.000 0.000 0.227 27 S C 1.701 175.757 174.600 -0.907 0.000 1.026 27 S CA 1.310 59.172 58.200 -0.563 0.000 0.981 27 S CB -0.518 62.311 63.200 -0.619 0.000 0.818 27 S HN 0.692 nan 8.310 nan 0.000 0.472 28 Y N 1.427 121.418 120.300 -0.515 0.000 2.224 28 Y HA -0.094 4.456 4.550 0.000 0.000 0.289 28 Y C 2.461 178.287 175.900 -0.124 0.000 1.146 28 Y CA 0.262 58.142 58.100 -0.367 0.000 1.182 28 Y CB -1.045 37.422 38.460 0.012 0.000 0.983 28 Y HN 0.042 nan 8.280 nan 0.000 0.524 29 V N -0.218 119.800 119.914 0.174 0.000 2.332 29 V HA -0.351 3.769 4.120 0.000 0.000 0.248 29 V C 2.493 178.685 176.094 0.164 0.000 1.055 29 V CA 1.765 64.210 62.300 0.243 0.000 1.038 29 V CB -1.359 30.538 31.823 0.123 0.000 0.651 29 V HN 0.470 nan 8.190 nan 0.000 0.450 30 A N -0.345 122.489 122.820 0.023 0.000 1.898 30 A HA -0.140 4.180 4.320 0.000 0.000 0.216 30 A C 2.026 179.754 177.584 0.239 0.000 1.181 30 A CA 1.548 53.633 52.037 0.080 0.000 0.620 30 A CB -0.614 18.402 19.000 0.026 0.000 0.819 30 A HN 0.439 nan 8.150 nan 0.000 0.442 31 F N -1.084 118.915 119.950 0.082 0.000 2.126 31 F HA -0.147 4.380 4.527 -0.000 0.000 0.299 31 F C 2.198 178.040 175.800 0.070 0.000 1.096 31 F CA 0.581 58.620 58.000 0.065 0.000 1.255 31 F CB -1.566 37.431 39.000 -0.006 0.000 0.997 31 F HN 0.303 nan 8.300 nan 0.000 0.479 32 Y N 0.268 120.743 120.300 0.292 0.000 2.224 32 Y HA -0.190 4.360 4.550 0.000 0.000 0.289 32 Y C 2.565 178.487 175.900 0.037 0.000 1.146 32 Y CA 1.515 59.702 58.100 0.144 0.000 1.182 32 Y CB -0.718 37.788 38.460 0.076 0.000 0.983 32 Y HN 0.041 nan 8.280 nan 0.000 0.524 33 E N 0.920 121.234 120.200 0.189 0.000 2.072 33 E HA -0.186 4.164 4.350 0.000 0.000 0.191 33 E C 2.127 178.730 176.600 0.005 0.000 0.985 33 E CA 1.095 57.521 56.400 0.043 0.000 0.801 33 E CB -0.055 29.674 29.700 0.049 0.000 0.750 33 E HN 0.454 nan 8.360 nan 0.000 0.452 34 R N 0.136 120.679 120.500 0.071 0.000 2.091 34 R HA -0.094 4.246 4.340 0.000 0.000 0.238 34 R C 2.490 178.663 176.300 -0.211 0.000 1.136 34 R CA 1.381 57.467 56.100 -0.024 0.000 0.959 34 R CB -0.436 29.938 30.300 0.123 0.000 0.856 34 R HN 0.143 nan 8.270 nan 0.000 0.437 35 A N 1.356 124.143 122.820 -0.054 0.000 1.933 35 A HA -0.159 4.161 4.320 0.000 0.000 0.218 35 A C 2.107 179.666 177.584 -0.043 0.000 1.175 35 A CA 1.165 53.200 52.037 -0.004 0.000 0.628 35 A CB -0.342 18.813 19.000 0.258 0.000 0.814 35 A HN 0.217 nan 8.150 nan 0.000 0.444 36 R N -1.089 119.334 120.500 -0.128 0.000 2.081 36 R HA -0.085 4.255 4.340 0.000 0.000 0.235 36 R C 2.281 178.440 176.300 -0.235 0.000 1.131 36 R CA 1.764 57.677 56.100 -0.311 0.000 0.960 36 R CB -0.824 29.065 30.300 -0.685 0.000 0.856 36 R HN 0.497 nan 8.270 nan 0.000 0.436 37 T N 1.155 115.587 114.554 -0.204 0.000 2.720 37 T HA -0.116 4.234 4.350 0.000 0.000 0.268 37 T C 1.573 176.146 174.700 -0.212 0.000 1.037 37 T CA 1.218 63.226 62.100 -0.153 0.000 1.144 37 T CB -0.068 68.725 68.868 -0.125 0.000 0.864 37 T HN 0.221 nan 8.240 nan 0.000 0.444 38 E N 0.775 120.753 120.200 -0.370 0.000 2.208 38 E HA -0.002 4.349 4.350 0.000 0.000 0.193 38 E C 2.091 178.320 176.600 -0.618 0.000 0.988 38 E CA 0.431 56.547 56.400 -0.473 0.000 0.828 38 E CB -0.345 28.828 29.700 -0.877 0.000 0.763 38 E HN 0.438 nan 8.360 nan 0.000 0.478 39 M N 0.424 119.615 119.600 -0.683 0.000 2.132 39 M HA -0.118 4.362 4.480 0.000 0.000 0.263 39 M C 2.090 178.276 176.300 -0.191 0.000 1.065 39 M CA 1.146 55.898 55.300 -0.913 0.000 1.122 39 M CB -0.212 32.222 32.600 -0.276 0.000 1.365 39 M HN 0.075 nan 8.290 nan 0.000 0.411 40 L N -0.414 120.800 121.223 -0.014 0.000 2.083 40 L HA -0.224 4.116 4.340 0.000 0.000 0.209 40 L C 2.782 179.755 176.870 0.172 0.000 1.083 40 L CA 1.274 56.244 54.840 0.216 0.000 0.752 40 L CB -0.780 41.406 42.059 0.211 0.000 0.899 40 L HN 0.386 nan 8.230 nan 0.000 0.433 41 R N -0.549 119.956 120.500 0.008 0.000 2.081 41 R HA -0.240 4.100 4.340 0.000 0.000 0.235 41 R C 2.393 178.629 176.300 -0.107 0.000 1.131 41 R CA 1.785 57.870 56.100 -0.025 0.000 0.960 41 R CB -0.290 29.978 30.300 -0.052 0.000 0.856 41 R HN 0.368 nan 8.270 nan 0.000 0.436 42 H N -0.464 118.451 119.070 -0.259 0.000 2.387 42 H HA -0.111 4.445 4.556 0.000 0.000 0.299 42 H C 0.636 175.638 175.328 -0.544 0.000 1.099 42 H CA 2.067 57.917 56.048 -0.331 0.000 1.315 42 H CB -0.072 29.454 29.762 -0.393 0.000 1.380 42 H HN 0.328 nan 8.280 nan 0.000 0.513 43 H N -0.563 118.321 119.070 -0.310 0.000 2.610 43 H HA 0.159 4.715 4.556 0.000 0.000 0.302 43 H C -0.325 174.779 175.328 -0.373 0.000 1.063 43 H CA 0.562 56.397 56.048 -0.354 0.000 1.159 43 H CB -0.519 29.186 29.762 -0.094 0.000 1.427 43 H HN 0.560 nan 8.280 nan 0.000 0.553 44 H N -2.165 116.768 119.070 -0.229 0.000 2.903 44 H HA -0.184 4.372 4.556 0.000 0.000 0.285 44 H C -0.943 174.010 175.328 -0.625 0.000 1.231 44 H CA 0.580 56.383 56.048 -0.410 0.000 1.135 44 H CB -2.359 27.093 29.762 -0.517 0.000 1.328 44 H HN 0.295 nan 8.280 nan 0.000 0.388 45 F N 0.881 120.892 119.950 0.101 0.000 2.622 45 F HA 0.306 4.833 4.527 0.000 0.000 0.338 45 F C 0.472 176.327 175.800 0.091 0.000 1.334 45 F CA -0.387 57.690 58.000 0.128 0.000 1.179 45 F CB 0.519 39.640 39.000 0.202 0.000 1.471 45 F HN 0.203 nan 8.300 nan 0.000 0.576 46 S N -0.110 115.687 115.700 0.162 0.000 2.617 46 S HA 0.120 4.590 4.470 0.000 0.000 0.259 46 S C 1.309 175.989 174.600 0.133 0.000 1.301 46 S CA -0.607 57.657 58.200 0.107 0.000 0.984 46 S CB 0.917 64.152 63.200 0.058 0.000 0.954 46 S HN 0.435 nan 8.310 nan 0.000 0.572 47 Q N 0.391 120.246 119.800 0.091 0.000 2.181 47 Q HA -0.192 4.148 4.340 0.000 0.000 0.205 47 Q C 2.244 178.290 176.000 0.077 0.000 0.980 47 Q CA 1.835 57.688 55.803 0.084 0.000 0.862 47 Q CB -0.719 28.052 28.738 0.055 0.000 0.905 47 Q HN 0.941 nan 8.270 nan 0.000 0.429 48 Q N 0.138 119.979 119.800 0.068 0.000 2.061 48 Q HA -0.153 4.187 4.340 0.000 0.000 0.204 48 Q C 1.900 177.945 176.000 0.075 0.000 0.984 48 Q CA 1.689 57.526 55.803 0.057 0.000 0.846 48 Q CB -0.064 28.701 28.738 0.045 0.000 0.902 48 Q HN 0.318 nan 8.270 nan 0.000 0.421 49 A N 1.037 123.921 122.820 0.107 0.000 1.902 49 A HA -0.134 4.186 4.320 0.000 0.000 0.217 49 A C 2.148 179.846 177.584 0.191 0.000 1.181 49 A CA 1.227 53.356 52.037 0.153 0.000 0.623 49 A CB -0.675 18.438 19.000 0.189 0.000 0.818 49 A HN 0.454 nan 8.150 nan 0.000 0.443 50 L N -1.298 120.037 121.223 0.186 0.000 2.046 50 L HA -0.205 4.135 4.340 0.000 0.000 0.208 50 L C 2.850 179.740 176.870 0.033 0.000 1.077 50 L CA 1.609 56.516 54.840 0.111 0.000 0.747 50 L CB -0.521 41.595 42.059 0.094 0.000 0.896 50 L HN 0.409 nan 8.230 nan 0.000 0.432 51 M N -0.694 118.927 119.600 0.036 0.000 2.213 51 M HA -0.160 4.320 4.480 0.000 0.000 0.263 51 M C 2.460 178.770 176.300 0.017 0.000 1.062 51 M CA 1.609 56.917 55.300 0.012 0.000 1.105 51 M CB -0.438 32.172 32.600 0.017 0.000 1.385 51 M HN 0.318 nan 8.290 nan 0.000 0.417 52 A N 0.138 122.982 122.820 0.040 0.000 1.933 52 A HA -0.123 4.197 4.320 0.000 0.000 0.218 52 A C 1.906 179.511 177.584 0.036 0.000 1.175 52 A CA 1.321 53.382 52.037 0.040 0.000 0.628 52 A CB -0.399 18.635 19.000 0.056 0.000 0.814 52 A HN 0.399 nan 8.150 nan 0.000 0.444 53 E N -0.556 119.670 120.200 0.043 0.000 2.502 53 E HA -0.014 4.336 4.350 0.000 0.000 0.194 53 E C -0.193 176.396 176.600 -0.018 0.000 1.062 53 E CA 0.126 56.541 56.400 0.024 0.000 0.867 53 E CB -0.128 29.590 29.700 0.031 0.000 0.888 53 E HN 0.574 nan 8.360 nan 0.000 0.510 54 R N -0.268 120.218 120.500 -0.023 0.000 3.422 54 R HA -0.146 4.194 4.340 0.000 0.000 0.267 54 R C -0.080 176.170 176.300 -0.084 0.000 1.074 54 R CA 0.664 56.739 56.100 -0.042 0.000 0.718 54 R CB -2.589 27.694 30.300 -0.029 0.000 1.157 54 R HN 0.107 nan 8.270 nan 0.000 0.440 55 V N -4.035 115.802 119.914 -0.128 0.000 3.001 55 V HA 1.023 5.143 4.120 0.000 0.000 0.314 55 V C -0.108 175.804 176.094 -0.304 0.000 1.099 55 V CA -0.452 61.705 62.300 -0.239 0.000 0.989 55 V CB 2.477 34.097 31.823 -0.338 0.000 1.040 55 V HN 0.293 nan 8.190 nan 0.000 0.434 56 A N 1.455 124.031 122.820 -0.407 0.000 2.587 56 A HA 0.949 5.269 4.320 0.000 0.000 0.293 56 A C -1.709 175.582 177.584 -0.488 0.000 1.087 56 A CA -0.501 51.328 52.037 -0.346 0.000 0.692 56 A CB 1.772 20.687 19.000 -0.142 0.000 1.291 56 A HN 0.841 nan 8.150 nan 0.000 0.407 57 F N 0.283 120.228 119.950 -0.009 0.000 2.495 57 F HA 0.609 5.136 4.527 0.000 0.000 0.327 57 F C 0.293 176.086 175.800 -0.013 0.000 1.103 57 F CA -0.606 57.389 58.000 -0.009 0.000 0.949 57 F CB 2.403 41.400 39.000 -0.004 0.000 1.142 57 F HN 0.570 nan 8.300 nan 0.000 0.457 58 V N 0.489 120.519 119.914 0.194 0.000 2.823 58 V HA 0.741 4.861 4.120 0.000 0.000 0.312 58 V C -0.886 175.258 176.094 0.083 0.000 1.072 58 V CA -1.059 61.301 62.300 0.099 0.000 0.937 58 V CB 1.477 33.334 31.823 0.057 0.000 1.013 58 V HN 0.432 nan 8.190 nan 0.000 0.430 59 V N 4.170 124.110 119.914 0.044 0.000 2.455 59 V HA 0.356 4.476 4.120 0.000 0.000 0.273 59 V C 1.271 177.379 176.094 0.023 0.000 1.045 59 V CA 0.040 62.354 62.300 0.023 0.000 0.976 59 V CB 0.670 32.494 31.823 0.001 0.000 0.993 59 V HN 1.065 nan 8.190 nan 0.000 0.475 60 R N 4.387 124.900 120.500 0.022 0.000 2.128 60 R HA 0.245 4.585 4.340 0.000 0.000 0.211 60 R C 0.613 176.917 176.300 0.006 0.000 1.067 60 R CA 1.063 57.173 56.100 0.016 0.000 1.010 60 R CB 0.207 30.518 30.300 0.019 0.000 0.922 60 R HN 0.643 nan 8.270 nan 0.000 0.457 61 K N -0.269 120.130 120.400 -0.001 0.000 2.543 61 K HA 0.350 4.670 4.320 0.000 0.000 0.255 61 K C -1.883 174.703 176.600 -0.023 0.000 0.934 61 K CA -0.620 55.661 56.287 -0.010 0.000 0.810 61 K CB 1.538 34.031 32.500 -0.012 0.000 1.315 61 K HN 0.083 nan 8.250 nan 0.000 0.433 62 M N 2.598 122.180 119.600 -0.030 0.000 2.324 62 M HA 0.383 4.863 4.480 0.000 0.000 0.288 62 M C -1.740 174.523 176.300 -0.062 0.000 1.097 62 M CA -0.201 55.065 55.300 -0.057 0.000 0.928 62 M CB 2.537 35.103 32.600 -0.055 0.000 1.648 62 M HN 0.567 nan 8.290 nan 0.000 0.460 63 T N 3.745 118.242 114.554 -0.096 0.000 2.824 63 T HA 0.712 5.062 4.350 0.000 0.000 0.282 63 T C -1.254 173.343 174.700 -0.172 0.000 0.993 63 T CA -0.521 61.520 62.100 -0.099 0.000 0.967 63 T CB 1.659 70.478 68.868 -0.081 0.000 0.960 63 T HN 0.468 nan 8.240 nan 0.000 0.441 64 V N 3.158 122.959 119.914 -0.189 0.000 2.588 64 V HA 0.489 4.609 4.120 0.000 0.000 0.304 64 V C -0.339 175.478 176.094 -0.462 0.000 1.042 64 V CA -0.900 61.179 62.300 -0.368 0.000 0.877 64 V CB 2.122 33.690 31.823 -0.425 0.000 0.996 64 V HN 0.821 nan 8.190 nan 0.000 0.425 65 E N 2.937 122.799 120.200 -0.564 0.000 2.176 65 E HA 0.490 4.840 4.350 0.000 0.000 0.267 65 E C -1.797 174.227 176.600 -0.961 0.000 0.893 65 E CA -0.569 55.469 56.400 -0.604 0.000 0.761 65 E CB 2.249 31.667 29.700 -0.469 0.000 1.133 65 E HN 0.633 nan 8.360 nan 0.000 0.409 66 Y N 1.863 121.818 120.300 -0.574 0.000 2.331 66 Y HA 0.188 4.738 4.550 0.000 0.000 0.338 66 Y C 0.128 175.712 175.900 -0.526 0.000 0.992 66 Y CA -0.329 57.478 58.100 -0.489 0.000 1.121 66 Y CB 0.687 39.002 38.460 -0.242 0.000 1.184 66 Y HN 0.581 nan 8.280 nan 0.000 0.469 67 Y N 0.912 121.254 120.300 0.070 0.000 2.664 67 Y HA 0.617 5.167 4.550 0.000 0.000 0.278 67 Y C 0.775 176.701 175.900 0.043 0.000 1.130 67 Y CA -0.123 58.001 58.100 0.041 0.000 1.260 67 Y CB 0.381 38.845 38.460 0.007 0.000 1.369 67 Y HN 0.534 nan 8.280 nan 0.000 0.499 68 A N 0.843 123.784 122.820 0.201 0.000 2.539 68 A HA 0.691 5.011 4.320 0.000 0.000 0.296 68 A C -2.905 174.756 177.584 0.129 0.000 1.073 68 A CA -1.629 50.490 52.037 0.138 0.000 0.700 68 A CB 1.179 20.249 19.000 0.116 0.000 1.296 68 A HN -0.109 nan 8.150 nan 0.000 0.405 69 P HA 0.603 nan 4.420 nan 0.000 0.281 69 P C -0.552 176.859 177.300 0.185 0.000 1.264 69 P CA -0.161 63.047 63.100 0.180 0.000 0.824 69 P CB 1.827 33.608 31.700 0.135 0.000 1.092 70 A N 2.083 125.057 122.820 0.257 0.000 2.356 70 A HA 0.752 5.072 4.320 0.000 0.000 0.323 70 A C -0.075 177.577 177.584 0.112 0.000 1.119 70 A CA -0.778 51.377 52.037 0.196 0.000 0.790 70 A CB 1.313 20.496 19.000 0.305 0.000 1.273 70 A HN 0.521 nan 8.150 nan 0.000 0.452 71 R N -0.079 120.450 120.500 0.048 0.000 2.930 71 R HA 0.510 4.850 4.340 0.000 0.000 0.257 71 R C -1.022 175.246 176.300 -0.052 0.000 1.107 71 R CA -1.128 54.975 56.100 0.005 0.000 0.999 71 R CB 1.210 31.510 30.300 -0.000 0.000 1.209 71 R HN 0.625 nan 8.270 nan 0.000 0.486 72 L N 2.303 123.470 121.223 -0.095 0.000 2.593 72 L HA -0.111 4.229 4.340 0.000 0.000 0.287 72 L C 0.294 177.052 176.870 -0.187 0.000 1.243 72 L CA 1.536 56.261 54.840 -0.192 0.000 0.890 72 L CB -0.155 41.725 42.059 -0.299 0.000 1.134 72 L HN 0.739 nan 8.230 nan 0.000 0.502 73 D N 0.460 120.716 120.400 -0.240 0.000 2.603 73 D HA -0.205 4.435 4.640 0.000 0.000 0.180 73 D C -0.193 175.992 176.300 -0.191 0.000 0.972 73 D CA 1.276 55.141 54.000 -0.225 0.000 1.022 73 D CB -0.544 40.160 40.800 -0.161 0.000 1.079 73 D HN 0.710 nan 8.370 nan 0.000 0.455 74 D N 0.372 120.680 120.400 -0.153 0.000 2.443 74 D HA 0.200 4.840 4.640 0.000 0.000 0.239 74 D C 0.554 176.757 176.300 -0.162 0.000 1.136 74 D CA 0.226 54.156 54.000 -0.117 0.000 0.879 74 D CB 0.492 41.258 40.800 -0.057 0.000 1.195 74 D HN 0.097 nan 8.370 nan 0.000 0.443 75 M N 3.544 123.057 119.600 -0.146 0.000 2.088 75 M HA 0.316 4.796 4.480 0.000 0.000 0.346 75 M C -1.486 174.725 176.300 -0.147 0.000 1.111 75 M CA -0.263 54.930 55.300 -0.179 0.000 1.017 75 M CB 0.385 32.885 32.600 -0.166 0.000 1.568 75 M HN 0.227 nan 8.290 nan 0.000 0.445 76 L N 2.581 123.701 121.223 -0.171 0.000 2.365 76 L HA 0.681 5.021 4.340 0.000 0.000 0.267 76 L C -0.252 176.527 176.870 -0.153 0.000 1.033 76 L CA -0.837 53.931 54.840 -0.120 0.000 0.802 76 L CB 1.555 43.568 42.059 -0.076 0.000 1.267 76 L HN 0.626 nan 8.230 nan 0.000 0.457 77 E N 1.304 121.447 120.200 -0.096 0.000 2.241 77 E HA 0.381 4.731 4.350 0.000 0.000 0.263 77 E C -1.523 175.064 176.600 -0.022 0.000 0.882 77 E CA -0.686 55.658 56.400 -0.094 0.000 0.769 77 E CB 1.531 31.180 29.700 -0.085 0.000 1.185 77 E HN 0.315 nan 8.360 nan 0.000 0.415 78 I N 3.597 124.182 120.570 0.025 0.000 2.331 78 I HA 0.233 4.403 4.170 0.000 0.000 0.292 78 I C 0.046 176.252 176.117 0.149 0.000 0.998 78 I CA -0.467 60.900 61.300 0.112 0.000 1.267 78 I CB 1.083 39.203 38.000 0.198 0.000 1.386 78 I HN 0.618 nan 8.210 nan 0.000 0.476 79 Q N 4.655 124.555 119.800 0.166 0.000 2.293 79 Q HA 0.624 4.964 4.340 0.000 0.000 0.261 79 Q C -0.760 175.382 176.000 0.237 0.000 0.960 79 Q CA -0.560 55.340 55.803 0.161 0.000 0.882 79 Q CB 2.338 31.143 28.738 0.112 0.000 1.275 79 Q HN 0.577 nan 8.270 nan 0.000 0.445 80 T N 1.973 116.696 114.554 0.281 0.000 2.912 80 T HA 0.506 4.856 4.350 0.000 0.000 0.299 80 T C -1.133 173.738 174.700 0.284 0.000 1.052 80 T CA -0.933 61.354 62.100 0.312 0.000 0.996 80 T CB 1.598 70.697 68.868 0.385 0.000 1.070 80 T HN 0.712 nan 8.240 nan 0.000 0.465 81 E N 1.896 122.222 120.200 0.210 0.000 2.372 81 E HA 0.544 4.894 4.350 0.000 0.000 0.279 81 E C -1.536 175.037 176.600 -0.045 0.000 0.946 81 E CA -1.000 55.465 56.400 0.108 0.000 0.769 81 E CB 1.482 31.235 29.700 0.089 0.000 1.230 81 E HN 0.466 nan 8.360 nan 0.000 0.442 82 I N 2.483 122.920 120.570 -0.222 0.000 2.325 82 I HA 0.154 4.324 4.170 0.000 0.000 0.291 82 I C 0.915 176.867 176.117 -0.274 0.000 1.019 82 I CA -0.312 60.695 61.300 -0.489 0.000 1.302 82 I CB 1.491 39.014 38.000 -0.795 0.000 1.401 82 I HN 0.819 nan 8.210 nan 0.000 0.485 83 T N -0.277 114.133 114.554 -0.240 0.000 3.001 83 T HA 0.258 4.608 4.350 0.000 0.000 0.251 83 T C 0.504 175.119 174.700 -0.142 0.000 1.040 83 T CA -0.184 61.831 62.100 -0.141 0.000 0.985 83 T CB 0.270 69.084 68.868 -0.090 0.000 1.011 83 T HN 0.436 nan 8.240 nan 0.000 0.509 84 S N 0.526 116.106 115.700 -0.200 0.000 2.537 84 S HA 0.693 5.163 4.470 0.000 0.000 0.270 84 S C -1.483 172.989 174.600 -0.214 0.000 1.142 84 S CA -0.897 57.206 58.200 -0.163 0.000 0.870 84 S CB 2.232 65.359 63.200 -0.121 0.000 1.112 84 S HN 0.458 nan 8.310 nan 0.000 0.466 85 M N 2.797 122.301 119.600 -0.159 0.000 2.238 85 M HA 0.471 4.951 4.480 0.000 0.000 0.278 85 M C -1.273 174.972 176.300 -0.092 0.000 1.040 85 M CA -0.254 54.950 55.300 -0.160 0.000 0.969 85 M CB 1.348 33.842 32.600 -0.177 0.000 1.694 85 M HN 0.714 nan 8.290 nan 0.000 0.472 86 R N 1.407 121.862 120.500 -0.075 0.000 3.234 86 R HA 0.609 4.949 4.340 0.000 0.000 0.223 86 R C 1.091 177.374 176.300 -0.029 0.000 1.644 86 R CA -0.119 55.955 56.100 -0.044 0.000 1.009 86 R CB 0.285 30.564 30.300 -0.036 0.000 1.959 86 R HN 0.921 nan 8.270 nan 0.000 0.534 87 G N -0.262 108.528 108.800 -0.016 0.000 2.421 87 G HA2 -0.253 3.707 3.960 0.000 0.000 0.216 87 G HA3 -0.253 3.707 3.960 0.000 0.000 0.216 87 G C 1.090 175.991 174.900 0.001 0.000 1.171 87 G CA 1.750 46.846 45.100 -0.007 0.000 0.775 87 G HN 0.601 nan 8.290 nan 0.000 0.543 88 T N -2.760 111.797 114.554 0.005 0.000 3.145 88 T HA 0.475 4.825 4.350 0.000 0.000 0.281 88 T C 0.434 175.161 174.700 0.045 0.000 1.003 88 T CA 0.572 62.686 62.100 0.023 0.000 0.901 88 T CB 0.286 69.164 68.868 0.016 0.000 1.112 88 T HN 0.611 nan 8.240 nan 0.000 0.535 89 S N 1.300 117.009 115.700 0.015 0.000 2.638 89 S HA 0.852 5.322 4.470 0.000 0.000 0.274 89 S C -1.262 173.292 174.600 -0.077 0.000 1.157 89 S CA -1.136 57.067 58.200 0.005 0.000 0.826 89 S CB 1.881 65.082 63.200 0.002 0.000 1.139 89 S HN 0.743 nan 8.310 nan 0.000 0.474 90 L N -1.195 119.951 121.223 -0.129 0.000 2.466 90 L HA 0.942 5.282 4.340 0.000 0.000 0.258 90 L C -1.548 175.169 176.870 -0.255 0.000 0.973 90 L CA -1.281 53.389 54.840 -0.284 0.000 0.826 90 L CB 1.760 43.506 42.059 -0.520 0.000 1.372 90 L HN 0.496 nan 8.230 nan 0.000 0.409 91 V N 1.899 121.632 119.914 -0.302 0.000 2.398 91 V HA 0.479 4.599 4.120 0.000 0.000 0.286 91 V C -0.643 175.274 176.094 -0.294 0.000 1.026 91 V CA -0.026 62.161 62.300 -0.187 0.000 0.868 91 V CB 1.396 33.144 31.823 -0.126 0.000 0.982 91 V HN 0.498 nan 8.190 nan 0.000 0.443 92 F N 2.070 121.924 119.950 -0.161 0.000 2.415 92 F HA 0.492 5.019 4.527 0.000 0.000 0.348 92 F C 0.802 176.533 175.800 -0.116 0.000 1.119 92 F CA -0.295 57.617 58.000 -0.146 0.000 1.069 92 F CB 1.873 40.784 39.000 -0.149 0.000 1.124 92 F HN 0.330 nan 8.300 nan 0.000 0.472 93 T N 4.205 118.804 114.554 0.074 0.000 2.756 93 T HA 0.439 4.789 4.350 0.000 0.000 0.290 93 T C -0.434 174.312 174.700 0.078 0.000 0.985 93 T CA -0.638 61.481 62.100 0.031 0.000 0.955 93 T CB 0.761 69.633 68.868 0.008 0.000 0.930 93 T HN 0.530 nan 8.240 nan 0.000 0.451 94 Q N 2.110 121.931 119.800 0.035 0.000 2.484 94 Q HA 0.757 5.097 4.340 0.000 0.000 0.285 94 Q C -0.498 175.615 176.000 0.190 0.000 1.097 94 Q CA -1.305 54.583 55.803 0.140 0.000 0.802 94 Q CB 2.926 31.766 28.738 0.170 0.000 1.444 94 Q HN 0.686 nan 8.270 nan 0.000 0.429 95 R N 0.016 120.716 120.500 0.332 0.000 2.710 95 R HA 0.670 5.011 4.340 0.000 0.000 0.270 95 R C -1.624 174.823 176.300 0.245 0.000 1.021 95 R CA -0.746 55.529 56.100 0.293 0.000 0.889 95 R CB 1.163 31.557 30.300 0.157 0.000 1.243 95 R HN 0.547 nan 8.270 nan 0.000 0.464 96 I N 2.562 123.220 120.570 0.147 0.000 2.436 96 I HA 0.477 4.647 4.170 0.000 0.000 0.289 96 I C -0.203 175.941 176.117 0.045 0.000 1.010 96 I CA -1.189 60.136 61.300 0.041 0.000 1.098 96 I CB 2.108 40.070 38.000 -0.063 0.000 1.266 96 I HN 0.598 nan 8.210 nan 0.000 0.434 97 V N 2.417 122.352 119.914 0.035 0.000 3.102 97 V HA 0.681 4.801 4.120 0.000 0.000 0.312 97 V C -0.735 175.367 176.094 0.013 0.000 1.135 97 V CA -0.759 61.556 62.300 0.026 0.000 1.022 97 V CB 1.882 33.714 31.823 0.015 0.000 1.056 97 V HN 0.838 nan 8.190 nan 0.000 0.436 98 N N 1.483 120.189 118.700 0.010 0.000 2.566 98 N HA 0.607 5.347 4.740 0.000 0.000 0.299 98 N C 0.923 176.418 175.510 -0.025 0.000 1.277 98 N CA -0.199 52.848 53.050 -0.005 0.000 0.965 98 N CB 0.726 39.218 38.487 0.008 0.000 1.142 98 N HN 1.019 nan 8.380 nan 0.000 0.596 99 A N -1.262 121.536 122.820 -0.037 0.000 2.178 99 A HA -0.089 4.231 4.320 0.000 0.000 0.218 99 A C 0.910 178.474 177.584 -0.033 0.000 1.157 99 A CA 1.252 53.262 52.037 -0.045 0.000 0.689 99 A CB -0.668 18.300 19.000 -0.052 0.000 0.787 99 A HN 0.682 nan 8.150 nan 0.000 0.465 100 E N -1.615 118.571 120.200 -0.023 0.000 2.498 100 E HA 0.128 4.478 4.350 0.000 0.000 0.203 100 E C 0.432 177.023 176.600 -0.016 0.000 1.013 100 E CA 0.180 56.569 56.400 -0.019 0.000 0.927 100 E CB 0.102 29.794 29.700 -0.014 0.000 1.012 100 E HN 0.512 nan 8.360 nan 0.000 0.482 101 N N -0.142 118.549 118.700 -0.015 0.000 2.829 101 N HA -0.149 4.591 4.740 0.000 0.000 0.250 101 N C -1.047 174.459 175.510 -0.007 0.000 1.090 101 N CA 1.012 54.055 53.050 -0.011 0.000 0.781 101 N CB -1.413 37.065 38.487 -0.014 0.000 1.124 101 N HN 0.043 nan 8.380 nan 0.000 0.559 102 T N 0.957 115.510 114.554 -0.002 0.000 2.901 102 T HA 0.242 4.593 4.350 0.000 0.000 0.301 102 T C 0.419 175.128 174.700 0.016 0.000 1.012 102 T CA -0.344 61.758 62.100 0.003 0.000 1.135 102 T CB 0.845 69.720 68.868 0.012 0.000 0.936 102 T HN 0.247 nan 8.240 nan 0.000 0.539 103 L N 5.175 126.403 121.223 0.008 0.000 2.325 103 L HA 0.263 4.603 4.340 0.000 0.000 0.284 103 L C 0.759 177.698 176.870 0.115 0.000 1.089 103 L CA 0.227 55.092 54.840 0.041 0.000 0.836 103 L CB -0.190 41.857 42.059 -0.019 0.000 1.184 103 L HN 0.688 nan 8.230 nan 0.000 0.444 104 L N 4.503 125.788 121.223 0.103 0.000 2.145 104 L HA 0.167 4.507 4.340 0.000 0.000 0.201 104 L C 0.524 177.431 176.870 0.061 0.000 1.075 104 L CA 0.371 55.259 54.840 0.079 0.000 0.773 104 L CB -0.316 41.748 42.059 0.009 0.000 0.936 104 L HN 0.824 nan 8.230 nan 0.000 0.451 105 N N -0.153 118.559 118.700 0.020 0.000 3.127 105 N HA 0.228 4.968 4.740 0.000 0.000 0.239 105 N C -1.666 173.867 175.510 0.039 0.000 1.407 105 N CA -0.690 52.286 53.050 -0.122 0.000 0.891 105 N CB 2.189 40.398 38.487 -0.463 0.000 1.447 105 N HN 0.072 nan 8.380 nan 0.000 0.507 106 E N -0.332 119.839 120.200 -0.049 0.000 2.367 106 E HA 0.812 5.162 4.350 0.000 0.000 0.273 106 E C -1.642 174.851 176.600 -0.178 0.000 0.903 106 E CA -1.236 55.179 56.400 0.026 0.000 0.764 106 E CB 2.526 32.289 29.700 0.105 0.000 1.252 106 E HN 0.788 nan 8.360 nan 0.000 0.446 107 A N 1.356 124.012 122.820 -0.274 0.000 2.556 107 A HA 0.601 4.921 4.320 0.000 0.000 0.294 107 A C -1.455 175.967 177.584 -0.270 0.000 1.091 107 A CA -0.740 51.048 52.037 -0.416 0.000 0.704 107 A CB 2.093 20.553 19.000 -0.900 0.000 1.300 107 A HN 0.714 nan 8.150 nan 0.000 0.406 108 E N 0.933 121.012 120.200 -0.203 0.000 2.218 108 E HA 0.584 4.934 4.350 0.000 0.000 0.263 108 E C -1.820 174.715 176.600 -0.108 0.000 0.879 108 E CA -0.481 55.849 56.400 -0.116 0.000 0.762 108 E CB 1.707 31.360 29.700 -0.078 0.000 1.166 108 E HN 0.436 nan 8.360 nan 0.000 0.415 109 V N 5.355 125.232 119.914 -0.061 0.000 2.407 109 V HA 0.293 4.413 4.120 0.000 0.000 0.291 109 V C -0.520 175.596 176.094 0.038 0.000 1.018 109 V CA -0.922 61.357 62.300 -0.036 0.000 0.842 109 V CB 1.258 33.036 31.823 -0.075 0.000 0.996 109 V HN 0.636 nan 8.190 nan 0.000 0.426 110 L N 7.123 128.352 121.223 0.010 0.000 2.260 110 L HA 0.611 4.951 4.340 0.000 0.000 0.289 110 L C -0.344 176.550 176.870 0.039 0.000 1.057 110 L CA 0.428 55.278 54.840 0.017 0.000 0.811 110 L CB 1.196 43.252 42.059 -0.004 0.000 1.184 110 L HN 0.457 nan 8.230 nan 0.000 0.429 111 V N 5.973 125.929 119.914 0.071 0.000 2.513 111 V HA 0.552 4.672 4.120 0.000 0.000 0.299 111 V C -0.265 175.894 176.094 0.107 0.000 1.035 111 V CA -0.673 61.680 62.300 0.088 0.000 0.889 111 V CB 1.960 33.846 31.823 0.104 0.000 0.988 111 V HN 0.528 nan 8.190 nan 0.000 0.440 112 V N 3.366 123.372 119.914 0.153 0.000 2.513 112 V HA 0.350 4.470 4.120 0.000 0.000 0.299 112 V C 0.041 176.291 176.094 0.259 0.000 1.035 112 V CA -0.650 61.745 62.300 0.159 0.000 0.889 112 V CB 1.841 33.712 31.823 0.081 0.000 0.988 112 V HN 1.033 nan 8.190 nan 0.000 0.440 113 C N 6.726 126.160 119.300 0.223 0.000 2.514 113 C HA 0.752 5.212 4.460 0.000 0.000 0.392 113 C C 0.188 175.148 174.990 -0.050 0.000 1.294 113 C CA -0.009 59.035 59.018 0.045 0.000 1.957 113 C CB -0.666 27.099 27.740 0.042 0.000 2.541 113 C HN 0.905 nan 8.230 nan 0.000 0.569 114 V N 3.406 123.241 119.914 -0.131 0.000 3.160 114 V HA 0.733 4.854 4.120 0.000 0.000 0.310 114 V C -0.725 175.301 176.094 -0.113 0.000 1.181 114 V CA -0.772 61.476 62.300 -0.086 0.000 1.047 114 V CB 2.007 33.802 31.823 -0.046 0.000 1.068 114 V HN 0.901 nan 8.190 nan 0.000 0.441 115 D N 0.949 121.305 120.400 -0.073 0.000 2.264 115 D HA 0.487 5.128 4.640 0.000 0.000 0.250 115 D C -2.060 174.205 176.300 -0.058 0.000 1.113 115 D CA -1.646 52.314 54.000 -0.067 0.000 0.871 115 D CB 1.839 42.612 40.800 -0.045 0.000 1.167 115 D HN 0.312 nan 8.370 nan 0.000 0.447 116 P HA -0.167 nan 4.420 nan 0.000 0.216 116 P C 1.315 178.598 177.300 -0.028 0.000 1.153 116 P CA 0.446 63.519 63.100 -0.044 0.000 0.858 116 P CB 0.082 31.757 31.700 -0.041 0.000 0.789 117 L N 0.096 121.304 121.223 -0.024 0.000 1.948 117 L HA -0.097 4.243 4.340 0.000 0.000 0.212 117 L C 1.913 178.774 176.870 -0.014 0.000 1.074 117 L CA 2.066 56.896 54.840 -0.017 0.000 0.753 117 L CB -1.022 41.028 42.059 -0.015 0.000 0.888 117 L HN -0.215 nan 8.230 nan 0.000 0.432 118 K N -1.033 119.358 120.400 -0.015 0.000 2.374 118 K HA 0.144 4.464 4.320 0.000 0.000 0.196 118 K C 0.274 176.867 176.600 -0.013 0.000 1.023 118 K CA -0.024 56.256 56.287 -0.012 0.000 1.103 118 K CB 0.107 32.600 32.500 -0.011 0.000 0.848 118 K HN 0.336 nan 8.250 nan 0.000 0.528 119 M N 2.168 121.757 119.600 -0.018 0.000 2.175 119 M HA -0.281 4.199 4.480 0.000 0.000 0.192 119 M C -0.748 175.543 176.300 -0.014 0.000 0.473 119 M CA 1.029 56.318 55.300 -0.019 0.000 0.414 119 M CB -1.407 31.186 32.600 -0.012 0.000 1.069 119 M HN 0.142 nan 8.290 nan 0.000 0.933 120 K N -0.621 119.769 120.400 -0.018 0.000 2.208 120 K HA 0.800 5.120 4.320 0.000 0.000 0.247 120 K C -2.901 173.689 176.600 -0.016 0.000 0.953 120 K CA -2.110 54.170 56.287 -0.013 0.000 0.837 120 K CB 1.379 33.873 32.500 -0.011 0.000 1.131 120 K HN -0.216 nan 8.250 nan 0.000 0.431 121 P HA -0.077 nan 4.420 nan 0.000 0.262 121 P C -1.192 176.100 177.300 -0.014 0.000 1.182 121 P CA 0.257 63.353 63.100 -0.006 0.000 0.761 121 P CB 0.354 32.054 31.700 0.001 0.000 0.795 122 R N 1.964 122.453 120.500 -0.018 0.000 2.739 122 R HA 0.829 5.169 4.340 0.000 0.000 0.271 122 R C -1.132 175.158 176.300 -0.016 0.000 1.010 122 R CA -1.281 54.805 56.100 -0.023 0.000 0.897 122 R CB 1.108 31.384 30.300 -0.040 0.000 1.236 122 R HN 0.301 nan 8.270 nan 0.000 0.466 123 A N 2.168 124.980 122.820 -0.013 0.000 2.425 123 A HA 0.351 4.671 4.320 0.000 0.000 0.242 123 A C -0.203 177.377 177.584 -0.006 0.000 1.077 123 A CA -0.447 51.587 52.037 -0.004 0.000 0.781 123 A CB 0.083 19.081 19.000 -0.003 0.000 1.020 123 A HN 0.486 nan 8.150 nan 0.000 0.494 124 L N 2.408 123.638 121.223 0.011 0.000 2.485 124 L HA 0.236 4.576 4.340 0.000 0.000 0.275 124 L C -1.858 175.012 176.870 0.001 0.000 1.207 124 L CA -0.730 54.122 54.840 0.020 0.000 0.855 124 L CB -0.491 41.590 42.059 0.037 0.000 1.114 124 L HN 0.446 nan 8.230 nan 0.000 0.485 125 P HA 0.098 nan 4.420 nan 0.000 0.268 125 P C 0.237 177.549 177.300 0.022 0.000 1.204 125 P CA -0.216 62.880 63.100 -0.007 0.000 0.768 125 P CB 0.506 32.190 31.700 -0.026 0.000 0.842 126 K N 1.297 121.720 120.400 0.038 0.000 2.113 126 K HA -0.174 4.146 4.320 0.000 0.000 0.208 126 K C 1.962 178.617 176.600 0.092 0.000 1.047 126 K CA 2.080 58.400 56.287 0.055 0.000 0.928 126 K CB -0.431 32.097 32.500 0.046 0.000 0.716 126 K HN 0.566 nan 8.250 nan 0.000 0.446 127 S N 1.052 116.828 115.700 0.127 0.000 2.400 127 S HA -0.137 4.333 4.470 0.000 0.000 0.232 127 S C 1.977 176.789 174.600 0.354 0.000 1.025 127 S CA 1.018 59.366 58.200 0.246 0.000 0.993 127 S CB -0.463 62.941 63.200 0.340 0.000 0.808 127 S HN 0.227 nan 8.310 nan 0.000 0.478 128 I N 1.036 121.667 120.570 0.102 0.000 2.400 128 I HA -0.048 4.122 4.170 0.000 0.000 0.248 128 I C 2.383 178.635 176.117 0.226 0.000 1.109 128 I CA 0.620 61.906 61.300 -0.023 0.000 1.425 128 I CB -0.388 37.439 38.000 -0.289 0.000 1.094 128 I HN 0.196 nan 8.210 nan 0.000 0.425 129 V N 1.366 121.362 119.914 0.136 0.000 2.343 129 V HA -0.290 3.830 4.120 0.000 0.000 0.247 129 V C 2.725 178.907 176.094 0.145 0.000 1.051 129 V CA 2.087 64.466 62.300 0.131 0.000 1.036 129 V CB -0.993 30.872 31.823 0.070 0.000 0.654 129 V HN 0.486 nan 8.190 nan 0.000 0.451 130 A N 0.015 122.911 122.820 0.127 0.000 1.969 130 A HA -0.199 4.122 4.320 0.000 0.000 0.218 130 A C 2.188 179.821 177.584 0.082 0.000 1.169 130 A CA 1.740 53.834 52.037 0.095 0.000 0.635 130 A CB -0.427 18.621 19.000 0.082 0.000 0.810 130 A HN 0.557 nan 8.150 nan 0.000 0.445 131 E N -0.764 119.503 120.200 0.111 0.000 2.110 131 E HA -0.033 4.317 4.350 0.000 0.000 0.193 131 E C 0.130 176.568 176.600 -0.270 0.000 0.988 131 E CA 0.826 57.198 56.400 -0.045 0.000 0.804 131 E CB -0.266 29.480 29.700 0.077 0.000 0.745 131 E HN 0.522 nan 8.360 nan 0.000 0.458 132 F N 0.000 120.003 119.950 0.088 0.000 2.286 132 F HA 0.000 4.527 4.527 0.000 0.000 0.279 132 F CA 0.000 58.010 58.000 0.017 0.000 1.383 132 F CB 0.000 38.955 39.000 -0.075 0.000 1.145 132 F HN 0.000 nan 8.300 nan 0.000 0.574