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 1ugy_1_A DATA FIRST_RESID 1 DATA SEQUENCE GKAFDDGAFT GIREINLSYN KETAIGDFQV VYDLNGSPYV GQNHVSFITG DATA SEQUENCE FTPVKISLDF PSEYIMEVSG YTGNVSGYVV VRSLTFKTNK KTYGPYGVTS DATA SEQUENCE GTPFNLPIEN GLIVGFKGSI GYWLDYFSMY LSL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.952 174.900 0.087 0.000 0.946 1 G CA 0.000 45.055 45.100 -0.075 0.000 0.502 2 K N 0.455 120.931 120.400 0.127 0.000 2.248 2 K HA 0.654 4.974 4.320 -0.000 0.000 0.281 2 K C 0.419 177.101 176.600 0.137 0.000 1.054 2 K CA -0.184 56.222 56.287 0.199 0.000 0.903 2 K CB 1.000 33.687 32.500 0.312 0.000 1.077 2 K HN 0.787 nan 8.250 nan 0.000 0.474 3 A N 4.123 127.012 122.820 0.116 0.000 2.386 3 A HA 0.472 4.792 4.320 -0.000 0.000 0.248 3 A C -0.586 177.091 177.584 0.155 0.000 1.082 3 A CA -0.358 51.717 52.037 0.063 0.000 0.789 3 A CB -0.097 18.941 19.000 0.063 0.000 1.025 3 A HN 0.737 nan 8.150 nan 0.000 0.490 4 F N -0.477 119.447 119.950 -0.043 0.000 2.631 4 F HA 0.758 5.285 4.527 -0.000 0.000 0.308 4 F C -1.269 174.541 175.800 0.016 0.000 1.097 4 F CA -1.210 56.753 58.000 -0.060 0.000 0.952 4 F CB 1.954 40.712 39.000 -0.402 0.000 1.307 4 F HN 0.393 nan 8.300 nan 0.000 0.450 5 D N 1.996 122.546 120.400 0.251 0.000 2.478 5 D HA 0.223 4.863 4.640 -0.000 0.000 0.240 5 D C -0.457 176.066 176.300 0.371 0.000 1.364 5 D CA -0.214 53.923 54.000 0.230 0.000 0.987 5 D CB 1.422 42.316 40.800 0.157 0.000 1.328 5 D HN 0.619 nan 8.370 nan 0.000 0.584 6 D N 2.042 122.740 120.400 0.497 0.000 2.194 6 D HA 0.195 4.835 4.640 -0.000 0.000 0.204 6 D C 1.345 177.761 176.300 0.193 0.000 0.964 6 D CA 1.504 55.789 54.000 0.476 0.000 0.846 6 D CB 0.115 41.319 40.800 0.673 0.000 0.962 6 D HN 0.749 nan 8.370 nan 0.000 0.490 7 G N 0.013 108.761 108.800 -0.087 0.000 2.627 7 G HA2 0.138 4.098 3.960 -0.000 0.000 0.214 7 G HA3 0.138 4.098 3.960 -0.000 0.000 0.214 7 G C -0.601 173.687 174.900 -1.020 0.000 1.331 7 G CA -0.326 44.441 45.100 -0.557 0.000 0.891 7 G HN 0.509 nan 8.290 nan 0.000 0.539 8 A N -0.759 121.443 122.820 -1.031 0.000 2.324 8 A HA 0.968 5.287 4.320 -0.000 0.000 0.330 8 A C -0.525 176.491 177.584 -0.946 0.000 1.165 8 A CA -0.178 51.380 52.037 -0.798 0.000 0.813 8 A CB 0.894 19.614 19.000 -0.467 0.000 1.197 8 A HN 1.299 nan 8.150 nan 0.000 0.484 9 F N -0.601 119.139 119.950 -0.349 0.000 2.876 9 F HA 0.478 5.004 4.527 -0.000 0.000 0.358 9 F C 1.587 177.331 175.800 -0.093 0.000 1.209 9 F CA -0.230 57.616 58.000 -0.256 0.000 1.051 9 F CB 0.961 39.772 39.000 -0.316 0.000 1.474 9 F HN 0.447 nan 8.300 nan 0.000 0.521 10 T N -0.482 114.190 114.554 0.197 0.000 3.054 10 T HA 0.465 4.815 4.350 -0.000 0.000 0.259 10 T C 0.381 175.194 174.700 0.188 0.000 1.092 10 T CA 0.884 63.073 62.100 0.148 0.000 1.121 10 T CB 0.033 68.987 68.868 0.143 0.000 0.912 10 T HN 0.839 nan 8.240 nan 0.000 0.489 11 G N 0.415 109.335 108.800 0.199 0.000 2.321 11 G HA2 0.455 4.414 3.960 -0.000 0.000 0.296 11 G HA3 0.455 4.414 3.960 -0.000 0.000 0.296 11 G C -2.236 172.733 174.900 0.115 0.000 1.287 11 G CA -0.902 44.315 45.100 0.195 0.000 0.846 11 G HN 0.051 nan 8.290 nan 0.000 0.508 12 I N 0.662 121.271 120.570 0.065 0.000 2.406 12 I HA 0.495 4.664 4.170 -0.000 0.000 0.290 12 I C 0.921 176.928 176.117 -0.184 0.000 0.999 12 I CA -0.573 60.699 61.300 -0.047 0.000 1.124 12 I CB 1.696 39.733 38.000 0.062 0.000 1.289 12 I HN 0.730 nan 8.210 nan 0.000 0.441 13 R N 2.703 123.016 120.500 -0.312 0.000 2.167 13 R HA 0.230 4.570 4.340 -0.000 0.000 0.201 13 R C 0.208 176.387 176.300 -0.202 0.000 1.024 13 R CA 0.341 56.276 56.100 -0.274 0.000 1.053 13 R CB 0.911 31.013 30.300 -0.330 0.000 0.987 13 R HN 0.659 nan 8.270 nan 0.000 0.493 14 E N 0.399 120.430 120.200 -0.283 0.000 2.363 14 E HA 0.242 4.591 4.350 -0.000 0.000 0.281 14 E C -1.568 174.781 176.600 -0.418 0.000 0.953 14 E CA -0.537 55.680 56.400 -0.305 0.000 0.778 14 E CB 1.633 31.182 29.700 -0.251 0.000 1.220 14 E HN -0.122 nan 8.360 nan 0.000 0.431 15 I N 3.444 123.741 120.570 -0.455 0.000 2.406 15 I HA 0.374 4.544 4.170 -0.000 0.000 0.290 15 I C -0.727 175.093 176.117 -0.496 0.000 0.999 15 I CA -0.828 60.125 61.300 -0.578 0.000 1.124 15 I CB 1.296 38.888 38.000 -0.681 0.000 1.289 15 I HN 0.461 nan 8.210 nan 0.000 0.441 16 N N 7.432 125.811 118.700 -0.535 0.000 2.443 16 N HA 0.630 5.370 4.740 -0.000 0.000 0.269 16 N C -0.850 174.414 175.510 -0.410 0.000 0.985 16 N CA -0.415 52.395 53.050 -0.400 0.000 0.921 16 N CB 2.731 41.015 38.487 -0.338 0.000 1.195 16 N HN 0.424 nan 8.380 nan 0.000 0.492 17 L N -0.655 120.403 121.223 -0.274 0.000 2.341 17 L HA 0.845 5.184 4.340 -0.000 0.000 0.254 17 L C -0.076 176.745 176.870 -0.082 0.000 1.040 17 L CA -0.955 53.793 54.840 -0.153 0.000 0.837 17 L CB 1.501 43.557 42.059 -0.005 0.000 1.425 17 L HN 0.401 nan 8.230 nan 0.000 0.414 18 S N -0.391 115.284 115.700 -0.042 0.000 2.570 18 S HA 0.943 5.413 4.470 -0.000 0.000 0.286 18 S C -1.055 173.607 174.600 0.104 0.000 1.099 18 S CA -0.402 57.806 58.200 0.012 0.000 0.913 18 S CB 1.658 64.829 63.200 -0.049 0.000 1.085 18 S HN 1.409 nan 8.310 nan 0.000 0.480 19 Y N -0.776 119.593 120.300 0.115 0.000 2.744 19 Y HA 0.739 5.288 4.550 -0.000 0.000 0.330 19 Y C -1.529 174.652 175.900 0.469 0.000 1.263 19 Y CA -1.175 57.081 58.100 0.260 0.000 1.065 19 Y CB 1.011 39.577 38.460 0.176 0.000 1.306 19 Y HN 0.742 nan 8.280 nan 0.000 0.459 20 N N 1.279 120.254 118.700 0.458 0.000 2.519 20 N HA 0.153 4.893 4.740 -0.000 0.000 0.286 20 N C -0.015 175.672 175.510 0.295 0.000 1.079 20 N CA -0.452 52.727 53.050 0.215 0.000 0.878 20 N CB 1.956 40.570 38.487 0.211 0.000 1.375 20 N HN 0.954 nan 8.380 nan 0.000 0.514 21 K N 1.747 122.307 120.400 0.266 0.000 2.362 21 K HA -0.086 4.234 4.320 -0.000 0.000 0.202 21 K C 0.026 176.708 176.600 0.137 0.000 1.045 21 K CA 1.259 57.707 56.287 0.267 0.000 0.936 21 K CB 0.285 32.920 32.500 0.226 0.000 0.747 21 K HN 0.330 nan 8.250 nan 0.000 0.467 22 E N 0.723 120.981 120.200 0.096 0.000 2.481 22 E HA 0.028 4.378 4.350 -0.000 0.000 0.198 22 E C 1.045 177.654 176.600 0.015 0.000 1.027 22 E CA 0.894 57.320 56.400 0.044 0.000 0.900 22 E CB 1.049 30.766 29.700 0.028 0.000 0.993 22 E HN 0.651 nan 8.360 nan 0.000 0.482 23 T N -2.516 112.060 114.554 0.038 0.000 3.216 23 T HA 0.717 5.067 4.350 -0.000 0.000 0.167 23 T C 0.698 175.327 174.700 -0.118 0.000 0.905 23 T CA 0.351 62.394 62.100 -0.096 0.000 1.042 23 T CB 0.526 69.356 68.868 -0.063 0.000 1.787 23 T HN 0.050 nan 8.240 nan 0.000 0.355 24 A N -0.090 122.741 122.820 0.018 0.000 2.588 24 A HA 0.713 5.032 4.320 -0.000 0.000 0.309 24 A C -1.615 176.170 177.584 0.335 0.000 1.173 24 A CA -1.003 51.095 52.037 0.102 0.000 0.631 24 A CB -0.072 18.880 19.000 -0.080 0.000 1.364 24 A HN 0.583 nan 8.150 nan 0.000 0.526 25 I N 1.109 121.826 120.570 0.244 0.000 2.529 25 I HA 0.420 4.589 4.170 -0.000 0.000 0.284 25 I C 1.315 177.439 176.117 0.012 0.000 1.082 25 I CA 0.736 62.132 61.300 0.160 0.000 1.406 25 I CB 1.350 39.398 38.000 0.079 0.000 1.405 25 I HN 0.828 nan 8.210 nan 0.000 0.548 26 G N 4.785 113.342 108.800 -0.406 0.000 2.601 26 G HA2 0.098 4.058 3.960 -0.000 0.000 0.214 26 G HA3 0.098 4.058 3.960 -0.000 0.000 0.214 26 G C -0.027 174.577 174.900 -0.494 0.000 2.067 26 G CA -0.180 44.340 45.100 -0.966 0.000 0.774 26 G HN 0.534 nan 8.290 nan 0.000 0.729 27 D N -0.019 120.105 120.400 -0.460 0.000 2.339 27 D HA 0.436 5.075 4.640 -0.000 0.000 0.245 27 D C -1.416 174.851 176.300 -0.056 0.000 1.115 27 D CA 0.428 54.302 54.000 -0.210 0.000 0.917 27 D CB 2.101 42.788 40.800 -0.189 0.000 1.192 27 D HN 0.017 nan 8.370 nan 0.000 0.428 28 F N 1.095 120.905 119.950 -0.234 0.000 2.605 28 F HA 0.193 4.719 4.527 -0.000 0.000 0.320 28 F C -1.234 174.416 175.800 -0.249 0.000 1.159 28 F CA -0.495 57.362 58.000 -0.239 0.000 0.999 28 F CB 1.612 40.478 39.000 -0.223 0.000 1.258 28 F HN 0.047 nan 8.300 nan 0.000 0.464 29 Q N 5.242 124.500 119.800 -0.904 0.000 2.353 29 Q HA 0.642 4.981 4.340 -0.000 0.000 0.275 29 Q C -2.269 173.221 176.000 -0.850 0.000 1.029 29 Q CA -0.598 54.787 55.803 -0.697 0.000 0.848 29 Q CB 2.866 31.319 28.738 -0.475 0.000 1.390 29 Q HN 0.566 nan 8.270 nan 0.000 0.401 30 V N 2.456 121.965 119.914 -0.675 0.000 2.656 30 V HA 0.500 4.619 4.120 -0.000 0.000 0.307 30 V C -0.381 175.297 176.094 -0.694 0.000 1.051 30 V CA -0.786 61.042 62.300 -0.786 0.000 0.893 30 V CB 2.141 33.363 31.823 -1.002 0.000 0.999 30 V HN 0.588 nan 8.190 nan 0.000 0.426 31 V N 5.343 124.895 119.914 -0.603 0.000 2.318 31 V HA 0.406 4.526 4.120 -0.000 0.000 0.271 31 V C -0.557 175.263 176.094 -0.457 0.000 1.030 31 V CA -0.483 61.565 62.300 -0.419 0.000 0.844 31 V CB 0.321 31.959 31.823 -0.308 0.000 1.015 31 V HN 0.715 nan 8.190 nan 0.000 0.460 32 Y N 2.125 122.245 120.300 -0.300 0.000 2.408 32 Y HA 0.457 5.007 4.550 -0.000 0.000 0.324 32 Y C 0.497 176.236 175.900 -0.267 0.000 1.302 32 Y CA -0.623 57.274 58.100 -0.337 0.000 1.384 32 Y CB 0.808 38.836 38.460 -0.719 0.000 1.367 32 Y HN 0.593 nan 8.280 nan 0.000 0.525 33 D N 0.571 120.936 120.400 -0.059 0.000 2.192 33 D HA 0.385 5.025 4.640 -0.000 0.000 0.246 33 D C -1.714 174.639 176.300 0.089 0.000 1.042 33 D CA -0.448 53.469 54.000 -0.137 0.000 0.847 33 D CB 1.117 41.648 40.800 -0.449 0.000 1.186 33 D HN 0.334 nan 8.370 nan 0.000 0.461 34 L N 3.993 125.287 121.223 0.119 0.000 2.433 34 L HA 0.451 4.791 4.340 -0.000 0.000 0.256 34 L C -0.751 176.182 176.870 0.106 0.000 1.063 34 L CA -0.251 54.677 54.840 0.147 0.000 0.922 34 L CB -0.421 41.739 42.059 0.168 0.000 1.238 34 L HN 0.695 nan 8.230 nan 0.000 0.466 35 N N 3.489 122.251 118.700 0.103 0.000 2.756 35 N HA -0.178 4.562 4.740 -0.000 0.000 0.248 35 N C 0.946 176.524 175.510 0.113 0.000 1.062 35 N CA 0.768 53.875 53.050 0.095 0.000 0.696 35 N CB -1.075 37.447 38.487 0.059 0.000 0.946 35 N HN 1.098 nan 8.380 nan 0.000 0.548 36 G N -2.289 106.608 108.800 0.161 0.000 2.217 36 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.246 36 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.246 36 G C 0.031 175.016 174.900 0.142 0.000 0.990 36 G CA 0.353 45.560 45.100 0.178 0.000 0.627 36 G HN 0.533 nan 8.290 nan 0.000 0.522 37 S N 1.520 117.284 115.700 0.107 0.000 2.532 37 S HA 0.698 5.167 4.470 -0.000 0.000 0.301 37 S C -2.821 171.818 174.600 0.066 0.000 1.083 37 S CA -1.167 57.084 58.200 0.084 0.000 1.025 37 S CB 2.703 65.956 63.200 0.088 0.000 1.056 37 S HN 0.131 nan 8.310 nan 0.000 0.494 38 P HA 0.263 nan 4.420 nan 0.000 0.276 38 P C -1.469 175.865 177.300 0.055 0.000 1.230 38 P CA -0.111 62.984 63.100 -0.007 0.000 0.776 38 P CB 0.159 31.833 31.700 -0.043 0.000 0.888 39 Y N 3.423 123.674 120.300 -0.081 0.000 2.332 39 Y HA 0.362 4.912 4.550 -0.000 0.000 0.326 39 Y C -0.828 175.006 175.900 -0.110 0.000 0.978 39 Y CA -0.970 57.094 58.100 -0.060 0.000 1.205 39 Y CB 1.172 39.624 38.460 -0.014 0.000 1.131 39 Y HN 0.023 nan 8.280 nan 0.000 0.462 40 V N 6.854 126.490 119.914 -0.464 0.000 2.415 40 V HA 0.307 4.427 4.120 -0.000 0.000 0.267 40 V C 0.974 176.857 176.094 -0.352 0.000 1.042 40 V CA 0.160 62.244 62.300 -0.359 0.000 1.000 40 V CB 0.198 31.833 31.823 -0.314 0.000 1.015 40 V HN 0.966 nan 8.190 nan 0.000 0.478 41 G N 3.682 112.402 108.800 -0.134 0.000 2.569 41 G HA2 0.278 4.238 3.960 -0.000 0.000 0.249 41 G HA3 0.278 4.238 3.960 -0.000 0.000 0.249 41 G C -0.127 174.699 174.900 -0.123 0.000 1.216 41 G CA -0.332 44.789 45.100 0.035 0.000 0.845 41 G HN 0.726 nan 8.290 nan 0.000 0.568 42 Q N -0.157 119.593 119.800 -0.083 0.000 2.386 42 Q HA -0.052 4.288 4.340 -0.000 0.000 0.282 42 Q C 0.220 175.858 176.000 -0.603 0.000 1.050 42 Q CA 0.052 55.699 55.803 -0.261 0.000 0.918 42 Q CB 0.288 28.939 28.738 -0.145 0.000 1.266 42 Q HN 0.651 nan 8.270 nan 0.000 0.423 43 N N 2.252 120.655 118.700 -0.495 0.000 2.422 43 N HA 0.055 4.795 4.740 -0.000 0.000 0.264 43 N C -1.183 173.994 175.510 -0.556 0.000 1.063 43 N CA -0.519 52.232 53.050 -0.499 0.000 0.959 43 N CB 0.471 38.785 38.487 -0.289 0.000 1.087 43 N HN 0.518 nan 8.380 nan 0.000 0.483 44 H N 3.471 122.388 119.070 -0.255 0.000 2.724 44 H HA 0.163 4.719 4.556 -0.000 0.000 0.278 44 H C -0.034 175.180 175.328 -0.190 0.000 1.159 44 H CA -0.470 55.413 56.048 -0.275 0.000 1.254 44 H CB 0.391 29.778 29.762 -0.625 0.000 1.412 44 H HN 0.283 nan 8.280 nan 0.000 0.488 45 V N 0.900 120.792 119.914 -0.037 0.000 2.644 45 V HA 0.375 4.495 4.120 -0.000 0.000 0.295 45 V C 0.941 177.025 176.094 -0.017 0.000 1.053 45 V CA -0.939 61.335 62.300 -0.043 0.000 0.987 45 V CB 1.795 33.603 31.823 -0.025 0.000 1.006 45 V HN 0.600 nan 8.190 nan 0.000 0.472 46 S N 2.113 117.766 115.700 -0.078 0.000 2.585 46 S HA 0.332 4.802 4.470 -0.000 0.000 0.273 46 S C 0.722 175.360 174.600 0.064 0.000 1.339 46 S CA -0.403 57.727 58.200 -0.117 0.000 1.028 46 S CB 0.225 63.322 63.200 -0.172 0.000 0.906 46 S HN 0.571 nan 8.310 nan 0.000 0.528 47 F N 2.538 122.397 119.950 -0.152 0.000 2.269 47 F HA 0.106 4.632 4.527 -0.000 0.000 0.301 47 F C 1.139 176.756 175.800 -0.305 0.000 1.082 47 F CA 0.205 58.100 58.000 -0.175 0.000 1.360 47 F CB -1.136 37.816 39.000 -0.079 0.000 1.041 47 F HN 0.550 nan 8.300 nan 0.000 0.512 48 I N -3.022 117.412 120.570 -0.227 0.000 3.436 48 I HA 0.682 4.852 4.170 -0.000 0.000 0.296 48 I C 0.288 176.379 176.117 -0.045 0.000 1.143 48 I CA -0.775 60.358 61.300 -0.277 0.000 1.009 48 I CB 1.694 39.341 38.000 -0.588 0.000 1.301 48 I HN -0.129 nan 8.210 nan 0.000 0.503 49 T N -2.979 111.507 114.554 -0.114 0.000 2.742 49 T HA 0.715 5.065 4.350 -0.000 0.000 0.282 49 T C 0.480 175.004 174.700 -0.292 0.000 1.025 49 T CA -0.378 61.687 62.100 -0.058 0.000 1.020 49 T CB 1.029 69.869 68.868 -0.046 0.000 1.317 49 T HN 1.833 nan 8.240 nan 0.000 0.538 50 G N -0.109 108.560 108.800 -0.219 0.000 2.131 50 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.201 50 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.201 50 G C -0.329 174.331 174.900 -0.399 0.000 1.000 50 G CA -0.449 44.469 45.100 -0.303 0.000 0.680 50 G HN 0.635 nan 8.290 nan 0.000 0.514 51 F N 0.721 120.627 119.950 -0.073 0.000 2.408 51 F HA 0.666 5.192 4.527 -0.000 0.000 0.325 51 F C 1.077 176.770 175.800 -0.178 0.000 1.082 51 F CA -0.392 57.542 58.000 -0.111 0.000 1.032 51 F CB 1.398 40.360 39.000 -0.064 0.000 1.259 51 F HN -0.071 nan 8.300 nan 0.000 0.503 52 T N 3.444 117.922 114.554 -0.126 0.000 2.733 52 T HA 0.326 4.676 4.350 -0.000 0.000 0.294 52 T C -2.556 172.058 174.700 -0.144 0.000 0.956 52 T CA -1.359 60.599 62.100 -0.235 0.000 0.987 52 T CB 0.906 69.474 68.868 -0.500 0.000 0.920 52 T HN 0.119 nan 8.240 nan 0.000 0.470 53 P HA 0.395 nan 4.420 nan 0.000 0.275 53 P C -1.019 176.266 177.300 -0.025 0.000 1.228 53 P CA -0.440 62.636 63.100 -0.040 0.000 0.786 53 P CB 0.706 32.377 31.700 -0.047 0.000 0.927 54 V N 2.729 122.601 119.914 -0.070 0.000 2.733 54 V HA 0.384 4.504 4.120 -0.000 0.000 0.306 54 V C -0.322 175.678 176.094 -0.157 0.000 1.084 54 V CA -0.601 61.629 62.300 -0.116 0.000 0.905 54 V CB 2.179 33.814 31.823 -0.314 0.000 1.010 54 V HN 0.423 nan 8.190 nan 0.000 0.424 55 K N 4.050 124.384 120.400 -0.111 0.000 2.323 55 K HA 0.723 5.043 4.320 -0.000 0.000 0.259 55 K C -1.685 174.843 176.600 -0.120 0.000 0.947 55 K CA -0.679 55.526 56.287 -0.137 0.000 0.819 55 K CB 1.452 33.890 32.500 -0.103 0.000 1.109 55 K HN 0.548 nan 8.250 nan 0.000 0.429 56 I N 3.027 123.466 120.570 -0.218 0.000 2.405 56 I HA 0.167 4.337 4.170 -0.000 0.000 0.280 56 I C -0.564 175.378 176.117 -0.291 0.000 1.027 56 I CA -0.092 61.029 61.300 -0.298 0.000 1.161 56 I CB 1.663 39.352 38.000 -0.518 0.000 1.300 56 I HN 0.385 nan 8.210 nan 0.000 0.463 57 S N 6.699 122.301 115.700 -0.165 0.000 2.438 57 S HA 0.629 5.098 4.470 -0.000 0.000 0.293 57 S C -0.075 174.483 174.600 -0.071 0.000 1.141 57 S CA -0.576 57.558 58.200 -0.110 0.000 1.080 57 S CB 0.561 63.735 63.200 -0.044 0.000 0.978 57 S HN 0.341 nan 8.310 nan 0.000 0.479 58 L N 2.369 123.555 121.223 -0.063 0.000 2.325 58 L HA 0.402 4.741 4.340 -0.000 0.000 0.279 58 L C 0.361 177.294 176.870 0.105 0.000 1.054 58 L CA -0.841 54.012 54.840 0.022 0.000 0.804 58 L CB 0.836 42.911 42.059 0.027 0.000 1.200 58 L HN 0.477 nan 8.230 nan 0.000 0.436 59 D N 2.339 122.812 120.400 0.122 0.000 2.600 59 D HA 0.026 4.666 4.640 -0.000 0.000 0.226 59 D C -0.323 176.070 176.300 0.157 0.000 1.119 59 D CA -0.198 53.874 54.000 0.119 0.000 1.051 59 D CB -0.364 40.487 40.800 0.085 0.000 1.106 59 D HN 0.169 nan 8.370 nan 0.000 0.491 60 F N 2.964 122.943 119.950 0.048 0.000 2.518 60 F HA 0.271 4.797 4.527 -0.000 0.000 0.359 60 F C -1.173 174.665 175.800 0.062 0.000 1.118 60 F CA -1.624 56.416 58.000 0.067 0.000 1.287 60 F CB 1.009 40.039 39.000 0.050 0.000 1.132 60 F HN 0.193 nan 8.300 nan 0.000 0.587 61 P HA 0.046 nan 4.420 nan 0.000 0.267 61 P C 0.676 177.852 177.300 -0.206 0.000 1.289 61 P CA 0.519 63.034 63.100 -0.975 0.000 0.866 61 P CB 0.140 31.039 31.700 -1.335 0.000 1.309 62 S N -0.983 114.674 115.700 -0.072 0.000 2.481 62 S HA -0.035 4.435 4.470 -0.000 0.000 0.231 62 S C 0.793 175.467 174.600 0.124 0.000 0.996 62 S CA 0.080 58.310 58.200 0.049 0.000 0.942 62 S CB -0.347 62.864 63.200 0.019 0.000 0.768 62 S HN 0.326 nan 8.310 nan 0.000 0.520 63 E N 0.130 120.412 120.200 0.137 0.000 2.187 63 E HA 0.540 4.890 4.350 -0.000 0.000 0.268 63 E C -1.473 175.256 176.600 0.215 0.000 0.896 63 E CA -1.125 55.325 56.400 0.084 0.000 0.766 63 E CB 1.227 30.979 29.700 0.086 0.000 1.142 63 E HN 0.516 nan 8.360 nan 0.000 0.408 64 Y N 1.130 121.515 120.300 0.142 0.000 2.581 64 Y HA 0.454 5.003 4.550 -0.000 0.000 0.337 64 Y C -0.912 175.091 175.900 0.171 0.000 1.108 64 Y CA -1.355 56.843 58.100 0.163 0.000 1.033 64 Y CB 0.362 38.920 38.460 0.162 0.000 1.318 64 Y HN 0.334 nan 8.280 nan 0.000 0.459 65 I N 3.598 124.366 120.570 0.329 0.000 2.683 65 I HA 0.016 4.186 4.170 -0.000 0.000 0.286 65 I C 0.739 177.047 176.117 0.319 0.000 1.175 65 I CA 0.733 62.216 61.300 0.304 0.000 1.429 65 I CB 0.652 38.875 38.000 0.373 0.000 1.371 65 I HN 0.843 nan 8.210 nan 0.000 0.569 66 M N 4.065 123.797 119.600 0.221 0.000 2.449 66 M HA 0.235 4.715 4.480 -0.000 0.000 0.262 66 M C 0.279 176.682 176.300 0.172 0.000 1.152 66 M CA 0.394 55.812 55.300 0.196 0.000 1.104 66 M CB 0.641 33.307 32.600 0.110 0.000 1.416 66 M HN 0.595 nan 8.290 nan 0.000 0.519 67 E N 0.696 121.004 120.200 0.180 0.000 2.347 67 E HA 0.438 4.788 4.350 -0.000 0.000 0.285 67 E C -1.836 174.858 176.600 0.156 0.000 0.925 67 E CA -0.450 56.036 56.400 0.144 0.000 0.779 67 E CB 2.780 32.528 29.700 0.080 0.000 1.233 67 E HN -0.118 nan 8.360 nan 0.000 0.414 68 V N 3.283 123.284 119.914 0.145 0.000 2.495 68 V HA 0.647 4.767 4.120 -0.000 0.000 0.298 68 V C -0.388 175.696 176.094 -0.016 0.000 1.031 68 V CA -0.298 62.054 62.300 0.087 0.000 0.871 68 V CB 1.478 33.481 31.823 0.300 0.000 0.988 68 V HN 0.767 nan 8.190 nan 0.000 0.432 69 S N 2.787 118.339 115.700 -0.247 0.000 2.651 69 S HA 1.035 5.505 4.470 -0.000 0.000 0.279 69 S C -0.320 173.788 174.600 -0.820 0.000 1.148 69 S CA -0.109 57.761 58.200 -0.550 0.000 0.837 69 S CB 2.398 65.370 63.200 -0.380 0.000 1.138 69 S HN 1.516 nan 8.310 nan 0.000 0.478 70 G N -0.401 107.605 108.800 -1.323 0.000 2.335 70 G HA2 0.508 4.468 3.960 -0.000 0.000 0.291 70 G HA3 0.508 4.468 3.960 -0.000 0.000 0.291 70 G C -2.558 171.911 174.900 -0.719 0.000 1.261 70 G CA -0.669 43.943 45.100 -0.812 0.000 0.871 70 G HN 0.705 nan 8.290 nan 0.000 0.491 71 Y N -0.207 120.065 120.300 -0.046 0.000 2.524 71 Y HA 0.684 5.234 4.550 -0.000 0.000 0.347 71 Y C 0.480 176.534 175.900 0.257 0.000 1.005 71 Y CA -0.157 58.016 58.100 0.121 0.000 1.025 71 Y CB 2.887 41.365 38.460 0.031 0.000 1.275 71 Y HN 0.809 nan 8.280 nan 0.000 0.460 72 T N -0.813 113.975 114.554 0.389 0.000 2.916 72 T HA 0.983 5.333 4.350 -0.000 0.000 0.292 72 T C -0.176 174.642 174.700 0.196 0.000 1.055 72 T CA -0.429 61.833 62.100 0.270 0.000 1.009 72 T CB 2.141 71.139 68.868 0.216 0.000 1.118 72 T HN 1.184 nan 8.240 nan 0.000 0.497 73 G N 0.760 109.642 108.800 0.136 0.000 2.315 73 G HA2 0.315 4.274 3.960 -0.000 0.000 0.294 73 G HA3 0.315 4.274 3.960 -0.000 0.000 0.294 73 G C -1.774 173.160 174.900 0.057 0.000 1.300 73 G CA -1.113 44.041 45.100 0.089 0.000 0.843 73 G HN 0.866 nan 8.290 nan 0.000 0.527 74 N N -1.083 117.633 118.700 0.027 0.000 2.493 74 N HA 0.537 5.277 4.740 -0.000 0.000 0.275 74 N C -1.065 174.410 175.510 -0.058 0.000 1.186 74 N CA -0.148 52.906 53.050 0.006 0.000 0.978 74 N CB 2.350 40.836 38.487 -0.001 0.000 1.184 74 N HN 0.278 nan 8.380 nan 0.000 0.487 75 V N 1.297 121.162 119.914 -0.082 0.000 2.559 75 V HA 0.148 4.268 4.120 -0.000 0.000 0.289 75 V C 0.119 176.185 176.094 -0.046 0.000 1.036 75 V CA -0.328 61.839 62.300 -0.222 0.000 0.887 75 V CB 0.862 32.277 31.823 -0.680 0.000 1.022 75 V HN 0.976 nan 8.190 nan 0.000 0.442 76 S N 3.571 119.263 115.700 -0.013 0.000 3.583 76 S HA -0.215 4.254 4.470 -0.000 0.000 0.629 76 S C 1.552 176.128 174.600 -0.041 0.000 2.549 76 S CA 1.385 59.602 58.200 0.028 0.000 3.665 76 S CB -1.243 62.045 63.200 0.147 0.000 0.265 76 S HN 1.453 nan 8.310 nan 0.000 1.206 77 G N -0.389 108.313 108.800 -0.163 0.000 2.623 77 G HA2 0.240 4.199 3.960 -0.000 0.000 0.214 77 G HA3 0.240 4.199 3.960 -0.000 0.000 0.214 77 G C 0.036 174.747 174.900 -0.314 0.000 1.138 77 G CA 0.572 45.497 45.100 -0.292 0.000 0.794 77 G HN 0.477 nan 8.290 nan 0.000 0.535 78 Y N -0.091 120.256 120.300 0.078 0.000 2.304 78 Y HA 0.447 4.997 4.550 -0.000 0.000 0.327 78 Y C 0.393 176.341 175.900 0.080 0.000 1.209 78 Y CA -0.965 57.195 58.100 0.099 0.000 1.299 78 Y CB 1.311 39.871 38.460 0.167 0.000 1.249 78 Y HN -0.223 nan 8.280 nan 0.000 0.519 79 V N 4.710 124.770 119.914 0.243 0.000 2.465 79 V HA 0.547 4.667 4.120 -0.000 0.000 0.279 79 V C 0.001 176.218 176.094 0.205 0.000 1.045 79 V CA -0.464 61.938 62.300 0.169 0.000 0.938 79 V CB 0.787 32.688 31.823 0.129 0.000 0.986 79 V HN 0.685 nan 8.190 nan 0.000 0.467 80 V N 3.051 123.067 119.914 0.169 0.000 3.165 80 V HA 0.657 4.777 4.120 -0.000 0.000 0.309 80 V C -0.612 175.584 176.094 0.171 0.000 1.267 80 V CA -0.921 61.490 62.300 0.185 0.000 1.067 80 V CB 2.127 34.072 31.823 0.203 0.000 1.082 80 V HN 0.338 nan 8.190 nan 0.000 0.451 81 V N 2.019 122.041 119.914 0.181 0.000 2.353 81 V HA 0.399 4.519 4.120 -0.000 0.000 0.264 81 V C 1.396 177.588 176.094 0.164 0.000 1.049 81 V CA -0.024 62.399 62.300 0.204 0.000 0.896 81 V CB 0.131 32.054 31.823 0.167 0.000 1.025 81 V HN 0.882 nan 8.190 nan 0.000 0.475 82 R N 2.150 122.753 120.500 0.172 0.000 2.119 82 R HA 0.113 4.452 4.340 -0.000 0.000 0.222 82 R C 0.828 177.207 176.300 0.133 0.000 1.088 82 R CA 0.645 56.816 56.100 0.118 0.000 0.984 82 R CB 0.303 30.654 30.300 0.085 0.000 0.884 82 R HN 0.602 nan 8.270 nan 0.000 0.447 83 S N -0.451 115.351 115.700 0.171 0.000 2.550 83 S HA 0.590 5.060 4.470 -0.000 0.000 0.270 83 S C -1.635 173.012 174.600 0.079 0.000 1.145 83 S CA -0.799 57.474 58.200 0.121 0.000 0.852 83 S CB 1.243 64.515 63.200 0.120 0.000 1.119 83 S HN 0.044 nan 8.310 nan 0.000 0.465 84 L N 2.112 123.339 121.223 0.007 0.000 2.434 84 L HA 0.680 5.019 4.340 -0.000 0.000 0.260 84 L C -0.908 175.844 176.870 -0.196 0.000 0.983 84 L CA -0.589 54.176 54.840 -0.125 0.000 0.820 84 L CB 2.783 44.776 42.059 -0.111 0.000 1.361 84 L HN 0.682 nan 8.230 nan 0.000 0.410 85 T N 1.239 115.561 114.554 -0.387 0.000 2.912 85 T HA 0.633 4.983 4.350 -0.000 0.000 0.299 85 T C -1.269 173.189 174.700 -0.403 0.000 1.052 85 T CA -0.418 61.506 62.100 -0.293 0.000 0.996 85 T CB 1.421 70.163 68.868 -0.210 0.000 1.070 85 T HN 0.138 nan 8.240 nan 0.000 0.465 86 F N 2.194 122.232 119.950 0.146 0.000 2.499 86 F HA 0.513 5.040 4.527 -0.000 0.000 0.333 86 F C 0.284 176.231 175.800 0.246 0.000 1.138 86 F CA -0.922 57.208 58.000 0.216 0.000 0.945 86 F CB 1.687 40.831 39.000 0.240 0.000 1.181 86 F HN 0.212 nan 8.300 nan 0.000 0.435 87 K N 2.959 123.546 120.400 0.312 0.000 2.235 87 K HA 0.569 4.889 4.320 -0.000 0.000 0.266 87 K C -0.148 176.581 176.600 0.214 0.000 0.980 87 K CA -0.319 56.096 56.287 0.214 0.000 0.849 87 K CB 1.226 33.785 32.500 0.098 0.000 1.098 87 K HN 0.787 nan 8.250 nan 0.000 0.445 88 T N -0.346 114.324 114.554 0.194 0.000 2.844 88 T HA 0.197 4.546 4.350 -0.000 0.000 0.274 88 T C 1.010 175.690 174.700 -0.034 0.000 0.991 88 T CA -0.734 61.419 62.100 0.087 0.000 0.983 88 T CB 0.689 69.644 68.868 0.146 0.000 1.310 88 T HN 0.655 nan 8.240 nan 0.000 0.596 89 N N -0.199 118.387 118.700 -0.191 0.000 2.461 89 N HA 0.044 4.784 4.740 -0.000 0.000 0.188 89 N C 0.789 176.244 175.510 -0.091 0.000 1.134 89 N CA 0.117 53.057 53.050 -0.184 0.000 0.878 89 N CB 0.017 38.290 38.487 -0.356 0.000 0.972 89 N HN 0.637 nan 8.380 nan 0.000 0.456 90 K N -0.475 119.899 120.400 -0.044 0.000 2.485 90 K HA 0.245 4.565 4.320 -0.000 0.000 0.200 90 K C 0.097 176.678 176.600 -0.030 0.000 1.352 90 K CA 0.363 56.639 56.287 -0.018 0.000 0.953 90 K CB 1.000 33.507 32.500 0.012 0.000 1.387 90 K HN 0.014 nan 8.250 nan 0.000 0.512 91 K N 0.372 120.753 120.400 -0.031 0.000 2.469 91 K HA 0.374 4.694 4.320 -0.000 0.000 0.268 91 K C -1.199 175.279 176.600 -0.203 0.000 1.027 91 K CA -0.714 55.462 56.287 -0.184 0.000 0.893 91 K CB 2.233 34.489 32.500 -0.407 0.000 1.460 91 K HN -0.238 nan 8.250 nan 0.000 0.449 92 T N 1.459 115.821 114.554 -0.320 0.000 2.792 92 T HA 0.431 4.780 4.350 -0.000 0.000 0.280 92 T C -1.420 173.075 174.700 -0.341 0.000 0.990 92 T CA -0.550 61.442 62.100 -0.180 0.000 0.960 92 T CB 0.208 69.010 68.868 -0.110 0.000 0.939 92 T HN 0.277 nan 8.240 nan 0.000 0.439 93 Y N 1.978 122.315 120.300 0.062 0.000 2.356 93 Y HA 0.625 5.175 4.550 -0.000 0.000 0.334 93 Y C 0.988 176.755 175.900 -0.222 0.000 0.958 93 Y CA -0.153 57.988 58.100 0.069 0.000 1.196 93 Y CB 1.320 39.952 38.460 0.286 0.000 1.137 93 Y HN 1.098 nan 8.280 nan 0.000 0.485 94 G N 3.464 111.947 108.800 -0.527 0.000 2.352 94 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.324 94 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.324 94 G C -2.940 171.675 174.900 -0.475 0.000 1.249 94 G CA -1.314 43.155 45.100 -1.053 0.000 1.053 94 G HN 0.486 nan 8.290 nan 0.000 0.492 95 P HA 0.492 nan 4.420 nan 0.000 0.272 95 P C -1.504 175.466 177.300 -0.549 0.000 1.230 95 P CA 0.113 62.967 63.100 -0.410 0.000 0.788 95 P CB 0.407 31.996 31.700 -0.185 0.000 0.949 96 Y N 0.114 120.272 120.300 -0.237 0.000 2.338 96 Y HA 0.556 5.106 4.550 -0.000 0.000 0.328 96 Y C 1.141 176.790 175.900 -0.419 0.000 0.965 96 Y CA 0.266 58.006 58.100 -0.600 0.000 1.208 96 Y CB 1.515 39.549 38.460 -0.710 0.000 1.132 96 Y HN 0.947 nan 8.280 nan 0.000 0.469 97 G N 0.146 108.875 108.800 -0.120 0.000 2.483 97 G HA2 -0.084 3.875 3.960 -0.000 0.000 0.521 97 G HA3 -0.084 3.875 3.960 -0.000 0.000 0.521 97 G C -1.459 173.478 174.900 0.063 0.000 1.278 97 G CA -1.043 44.141 45.100 0.140 0.000 0.965 97 G HN 0.454 nan 8.290 nan 0.000 0.504 98 V N 1.655 121.600 119.914 0.051 0.000 2.400 98 V HA 0.334 4.454 4.120 -0.000 0.000 0.263 98 V C 1.706 177.706 176.094 -0.157 0.000 1.026 98 V CA 1.200 63.477 62.300 -0.039 0.000 1.077 98 V CB 0.264 32.065 31.823 -0.037 0.000 1.054 98 V HN 1.416 nan 8.190 nan 0.000 0.477 99 T N 1.138 115.541 114.554 -0.252 0.000 3.843 99 T HA 0.327 4.677 4.350 -0.000 0.000 0.227 99 T C 0.197 174.315 174.700 -0.970 0.000 1.043 99 T CA -0.058 61.701 62.100 -0.569 0.000 1.012 99 T CB -0.023 68.652 68.868 -0.323 0.000 1.279 99 T HN 0.555 nan 8.240 nan 0.000 0.730 100 S N -0.220 114.969 115.700 -0.853 0.000 2.579 100 S HA 0.837 5.307 4.470 -0.000 0.000 0.272 100 S C 0.174 174.629 174.600 -0.242 0.000 1.141 100 S CA 0.403 58.262 58.200 -0.568 0.000 0.843 100 S CB 1.292 64.343 63.200 -0.249 0.000 1.122 100 S HN 1.418 nan 8.310 nan 0.000 0.468 101 G N 1.581 110.395 108.800 0.023 0.000 2.358 101 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.198 101 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.198 101 G C -0.810 174.284 174.900 0.324 0.000 1.220 101 G CA -0.131 45.078 45.100 0.182 0.000 1.187 101 G HN 1.091 nan 8.290 nan 0.000 0.544 102 T N 4.580 119.308 114.554 0.290 0.000 2.743 102 T HA 0.629 4.979 4.350 -0.000 0.000 0.292 102 T C -2.142 172.615 174.700 0.096 0.000 0.972 102 T CA -0.459 61.753 62.100 0.186 0.000 0.967 102 T CB 1.924 70.869 68.868 0.128 0.000 0.926 102 T HN 0.569 nan 8.240 nan 0.000 0.459 103 P HA 0.449 nan 4.420 nan 0.000 0.274 103 P C -0.969 176.236 177.300 -0.158 0.000 1.237 103 P CA -0.461 62.305 63.100 -0.556 0.000 0.793 103 P CB 0.591 31.954 31.700 -0.562 0.000 0.977 104 F N -0.868 118.908 119.950 -0.289 0.000 2.678 104 F HA 0.644 5.171 4.527 -0.000 0.000 0.308 104 F C -1.764 173.960 175.800 -0.127 0.000 1.118 104 F CA -1.085 56.828 58.000 -0.146 0.000 0.959 104 F CB 1.261 40.213 39.000 -0.080 0.000 1.305 104 F HN 0.540 nan 8.300 nan 0.000 0.443 105 N N 1.956 120.705 118.700 0.082 0.000 2.446 105 N HA 0.599 5.339 4.740 -0.000 0.000 0.272 105 N C -2.609 172.967 175.510 0.111 0.000 1.127 105 N CA -1.104 51.941 53.050 -0.007 0.000 0.896 105 N CB 2.492 40.910 38.487 -0.116 0.000 1.658 105 N HN 0.965 nan 8.380 nan 0.000 0.483 106 L N 1.434 122.729 121.223 0.120 0.000 2.401 106 L HA 0.676 5.016 4.340 -0.000 0.000 0.263 106 L C -2.973 173.952 176.870 0.093 0.000 1.004 106 L CA -1.510 53.395 54.840 0.109 0.000 0.881 106 L CB 1.253 43.393 42.059 0.134 0.000 1.219 106 L HN 0.539 nan 8.230 nan 0.000 0.441 107 P HA 0.434 nan 4.420 nan 0.000 0.281 107 P C -1.169 176.178 177.300 0.079 0.000 1.249 107 P CA -0.348 62.794 63.100 0.069 0.000 0.810 107 P CB 1.150 32.877 31.700 0.046 0.000 1.008 108 I N 2.206 122.835 120.570 0.098 0.000 2.439 108 I HA 0.235 4.405 4.170 -0.000 0.000 0.285 108 I C 1.149 177.326 176.117 0.099 0.000 1.021 108 I CA -0.337 61.024 61.300 0.100 0.000 1.091 108 I CB 1.262 39.342 38.000 0.133 0.000 1.242 108 I HN 0.444 nan 8.210 nan 0.000 0.439 109 E N 3.375 123.619 120.200 0.074 0.000 2.086 109 E HA -0.053 4.297 4.350 -0.000 0.000 0.190 109 E C 0.178 176.821 176.600 0.073 0.000 0.975 109 E CA 0.888 57.329 56.400 0.068 0.000 0.813 109 E CB 0.369 30.097 29.700 0.047 0.000 0.768 109 E HN 0.512 nan 8.360 nan 0.000 0.457 110 N N -0.731 118.005 118.700 0.060 0.000 2.519 110 N HA 0.381 5.121 4.740 -0.000 0.000 0.291 110 N C -0.998 174.535 175.510 0.037 0.000 1.107 110 N CA 0.365 53.443 53.050 0.045 0.000 0.904 110 N CB 1.838 40.343 38.487 0.030 0.000 1.500 110 N HN 0.181 nan 8.380 nan 0.000 0.510 111 G N 0.872 109.689 108.800 0.028 0.000 2.361 111 G HA2 0.220 4.180 3.960 -0.000 0.000 0.331 111 G HA3 0.220 4.180 3.960 -0.000 0.000 0.331 111 G C -2.198 172.721 174.900 0.032 0.000 1.324 111 G CA -0.838 44.276 45.100 0.023 0.000 0.984 111 G HN 0.508 nan 8.290 nan 0.000 0.586 112 L N -0.587 120.663 121.223 0.045 0.000 2.415 112 L HA 0.642 4.982 4.340 -0.000 0.000 0.256 112 L C -0.181 176.755 176.870 0.109 0.000 1.010 112 L CA -1.044 53.844 54.840 0.080 0.000 0.826 112 L CB 2.447 44.534 42.059 0.047 0.000 1.405 112 L HN 0.545 nan 8.230 nan 0.000 0.410 113 I N 2.121 122.782 120.570 0.150 0.000 2.325 113 I HA 0.150 4.320 4.170 -0.000 0.000 0.291 113 I C 0.658 176.867 176.117 0.153 0.000 1.019 113 I CA -0.285 61.087 61.300 0.121 0.000 1.302 113 I CB 1.372 39.455 38.000 0.138 0.000 1.401 113 I HN 0.422 nan 8.210 nan 0.000 0.485 114 V N 2.348 122.350 119.914 0.146 0.000 3.166 114 V HA 0.735 4.855 4.120 -0.000 0.000 0.332 114 V C 0.250 176.471 176.094 0.212 0.000 1.434 114 V CA -0.080 62.340 62.300 0.201 0.000 1.121 114 V CB -0.032 31.869 31.823 0.130 0.000 1.062 114 V HN 0.875 nan 8.190 nan 0.000 0.489 115 G N -0.270 108.654 108.800 0.206 0.000 2.377 115 G HA2 0.567 4.527 3.960 -0.000 0.000 0.297 115 G HA3 0.567 4.527 3.960 -0.000 0.000 0.297 115 G C -1.888 173.168 174.900 0.261 0.000 1.547 115 G CA -0.570 44.675 45.100 0.242 0.000 0.833 115 G HN 0.106 nan 8.290 nan 0.000 0.583 116 F N 0.221 120.581 119.950 0.682 0.000 2.599 116 F HA 0.803 5.330 4.527 -0.000 0.000 0.311 116 F C 0.265 176.405 175.800 0.567 0.000 1.076 116 F CA -0.647 57.763 58.000 0.684 0.000 0.937 116 F CB 3.102 42.596 39.000 0.824 0.000 1.282 116 F HN 0.719 nan 8.300 nan 0.000 0.460 117 K N 0.656 121.329 120.400 0.456 0.000 2.556 117 K HA 0.947 5.267 4.320 -0.000 0.000 0.274 117 K C -0.899 175.395 176.600 -0.510 0.000 0.966 117 K CA -1.035 55.157 56.287 -0.157 0.000 0.865 117 K CB 2.561 35.089 32.500 0.048 0.000 1.444 117 K HN 0.891 nan 8.250 nan 0.000 0.433 118 G N 0.024 108.094 108.800 -1.216 0.000 2.441 118 G HA2 0.394 4.353 3.960 -0.000 0.000 0.225 118 G HA3 0.394 4.353 3.960 -0.000 0.000 0.225 118 G C -1.659 172.684 174.900 -0.928 0.000 1.200 118 G CA -0.121 44.495 45.100 -0.807 0.000 0.947 118 G HN 0.785 nan 8.290 nan 0.000 0.484 119 S N -1.036 114.212 115.700 -0.754 0.000 2.533 119 S HA 0.755 5.225 4.470 -0.000 0.000 0.271 119 S C -1.648 172.824 174.600 -0.213 0.000 1.143 119 S CA -0.623 57.305 58.200 -0.454 0.000 0.891 119 S CB 1.203 63.950 63.200 -0.755 0.000 1.105 119 S HN 0.827 nan 8.310 nan 0.000 0.468 120 I N 3.577 124.088 120.570 -0.098 0.000 2.571 120 I HA 0.516 4.686 4.170 -0.000 0.000 0.289 120 I C 0.758 176.595 176.117 -0.467 0.000 1.115 120 I CA -0.707 60.481 61.300 -0.186 0.000 1.045 120 I CB 2.058 39.993 38.000 -0.108 0.000 1.238 120 I HN 0.800 nan 8.210 nan 0.000 0.424 121 G N 3.289 111.709 108.800 -0.633 0.000 2.694 121 G HA2 0.064 4.024 3.960 -0.000 0.000 0.212 121 G HA3 0.064 4.024 3.960 -0.000 0.000 0.212 121 G C 0.386 174.644 174.900 -1.070 0.000 2.030 121 G CA 0.468 44.782 45.100 -1.310 0.000 0.731 121 G HN 0.430 nan 8.290 nan 0.000 0.795 122 Y N -0.503 119.266 120.300 -0.884 0.000 2.365 122 Y HA 0.277 4.826 4.550 -0.000 0.000 0.293 122 Y C 0.771 176.027 175.900 -1.073 0.000 1.119 122 Y CA -0.433 57.062 58.100 -1.008 0.000 1.203 122 Y CB 0.254 37.769 38.460 -1.574 0.000 1.026 122 Y HN 0.166 nan 8.280 nan 0.000 0.549 123 W N -1.629 119.695 121.300 0.040 0.000 3.040 123 W HA 0.360 5.020 4.660 -0.000 0.000 0.344 123 W C -1.059 175.404 176.519 -0.092 0.000 1.201 123 W CA -1.695 55.650 57.345 -0.001 0.000 1.119 123 W CB 0.647 30.170 29.460 0.105 0.000 1.478 123 W HN -0.477 nan 8.180 nan 0.000 0.586 124 L N 3.016 124.331 121.223 0.155 0.000 2.515 124 L HA 0.080 4.420 4.340 -0.000 0.000 0.281 124 L C 1.065 177.978 176.870 0.071 0.000 1.131 124 L CA 0.820 55.678 54.840 0.030 0.000 0.905 124 L CB -0.345 41.694 42.059 -0.034 0.000 1.246 124 L HN 0.236 nan 8.230 nan 0.000 0.463 125 D N 4.478 124.871 120.400 -0.011 0.000 2.117 125 D HA -0.104 4.535 4.640 -0.000 0.000 0.197 125 D C -0.243 176.166 176.300 0.181 0.000 0.987 125 D CA 1.947 55.983 54.000 0.061 0.000 0.829 125 D CB 0.010 40.799 40.800 -0.018 0.000 0.961 125 D HN 0.634 nan 8.370 nan 0.000 0.460 126 Y N -1.653 118.712 120.300 0.108 0.000 2.774 126 Y HA 0.442 4.992 4.550 -0.000 0.000 0.346 126 Y C -1.651 174.378 175.900 0.214 0.000 1.222 126 Y CA -2.156 56.024 58.100 0.134 0.000 1.088 126 Y CB 0.346 38.822 38.460 0.026 0.000 1.354 126 Y HN -0.133 nan 8.280 nan 0.000 0.455 127 F N -0.956 119.080 119.950 0.144 0.000 2.713 127 F HA 0.921 5.448 4.527 -0.000 0.000 0.311 127 F C -1.579 174.255 175.800 0.056 0.000 1.141 127 F CA -1.332 56.699 58.000 0.051 0.000 0.939 127 F CB 1.501 40.496 39.000 -0.007 0.000 1.325 127 F HN 0.620 nan 8.300 nan 0.000 0.453 128 S N 1.641 117.283 115.700 -0.097 0.000 2.632 128 S HA 0.853 5.323 4.470 -0.000 0.000 0.289 128 S C -1.097 173.463 174.600 -0.067 0.000 1.115 128 S CA -0.956 57.095 58.200 -0.249 0.000 0.889 128 S CB 2.040 65.120 63.200 -0.200 0.000 1.116 128 S HN 0.688 nan 8.310 nan 0.000 0.486 129 M N 1.558 121.058 119.600 -0.167 0.000 2.530 129 M HA 0.475 4.955 4.480 -0.000 0.000 0.307 129 M C -1.820 174.398 176.300 -0.137 0.000 1.161 129 M CA -0.535 54.688 55.300 -0.129 0.000 0.903 129 M CB 1.720 34.241 32.600 -0.131 0.000 1.711 129 M HN 0.595 nan 8.290 nan 0.000 0.451 130 Y N 2.618 122.839 120.300 -0.131 0.000 2.313 130 Y HA 0.573 5.123 4.550 -0.000 0.000 0.332 130 Y C -0.325 175.543 175.900 -0.054 0.000 1.071 130 Y CA -0.292 57.766 58.100 -0.069 0.000 1.169 130 Y CB 0.792 39.229 38.460 -0.039 0.000 1.192 130 Y HN 0.443 nan 8.280 nan 0.000 0.487 131 L N 2.639 123.911 121.223 0.081 0.000 2.346 131 L HA 0.739 5.079 4.340 -0.000 0.000 0.274 131 L C -0.138 176.767 176.870 0.059 0.000 1.007 131 L CA -0.663 54.212 54.840 0.059 0.000 0.818 131 L CB 2.100 44.172 42.059 0.022 0.000 1.284 131 L HN 0.617 nan 8.230 nan 0.000 0.424 132 S N 1.302 117.034 115.700 0.053 0.000 2.615 132 S HA 0.679 5.149 4.470 -0.000 0.000 0.269 132 S C -0.982 173.633 174.600 0.024 0.000 1.161 132 S CA -0.579 57.643 58.200 0.037 0.000 0.817 132 S CB 1.430 64.655 63.200 0.041 0.000 1.131 132 S HN 0.466 nan 8.310 nan 0.000 0.467 133 L N 0.000 121.231 121.223 0.013 0.000 2.949 133 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 133 L CA 0.000 54.841 54.840 0.001 0.000 0.813 133 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 133 L HN 0.000 nan 8.230 nan 0.000 0.502