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 3gyx_1_H DATA FIRST_RESID 2 DATA SEQUENCE PTYVDPSKCD GCKGGEKTAC MYICPNDLMI LDPEEMKAFN QEPEACWECY DATA SEQUENCE SCIKICPQGA ITARPYADFA PMGGTCIPLR GSEDIMWTIK FRNGSVKRFK DATA SEQUENCE FPIRTTPEGS IKPFEGKPEA GDLENELLFT ETALTVPQVA LGQKAQIADA DATA SEQUENCE ETSQcWFDLP cEGGNR 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.255 177.300 -0.074 0.000 1.155 2 P CA 0.000 62.965 63.100 -0.226 0.000 0.800 2 P CB 0.000 31.634 31.700 -0.110 0.000 0.726 3 T N -1.392 113.147 114.554 -0.025 0.000 2.907 3 T HA 0.783 5.133 4.350 0.000 0.000 0.284 3 T C -0.515 174.239 174.700 0.091 0.000 1.004 3 T CA -0.590 61.492 62.100 -0.030 0.000 1.063 3 T CB 0.932 69.724 68.868 -0.126 0.000 0.992 3 T HN 0.509 nan 8.240 nan 0.000 0.483 4 Y N -0.621 119.642 120.300 -0.063 0.000 2.581 4 Y HA 0.792 5.342 4.550 0.000 0.000 0.345 4 Y C -1.432 174.456 175.900 -0.020 0.000 1.036 4 Y CA -1.733 56.354 58.100 -0.021 0.000 1.042 4 Y CB 1.025 39.472 38.460 -0.022 0.000 1.289 4 Y HN 0.495 nan 8.280 nan 0.000 0.471 5 V N 2.019 121.967 119.914 0.056 0.000 2.435 5 V HA 0.219 4.339 4.120 0.000 0.000 0.290 5 V C -0.864 175.257 176.094 0.046 0.000 1.030 5 V CA -0.594 61.692 62.300 -0.023 0.000 0.881 5 V CB 1.506 33.352 31.823 0.038 0.000 0.983 5 V HN 0.829 nan 8.190 nan 0.000 0.445 6 D N 7.061 127.448 120.400 -0.023 0.000 2.365 6 D HA 0.269 4.909 4.640 0.000 0.000 0.237 6 D C -1.310 175.004 176.300 0.024 0.000 1.190 6 D CA -2.090 51.927 54.000 0.028 0.000 0.867 6 D CB 1.935 42.730 40.800 -0.008 0.000 1.050 6 D HN 0.235 nan 8.370 nan 0.000 0.491 7 P HA -0.108 nan 4.420 nan 0.000 0.223 7 P C 0.755 178.066 177.300 0.018 0.000 1.151 7 P CA 0.594 63.712 63.100 0.030 0.000 0.787 7 P CB 0.088 31.807 31.700 0.032 0.000 0.788 8 S N -1.976 113.734 115.700 0.016 0.000 2.710 8 S HA 0.212 4.682 4.470 0.000 0.000 0.224 8 S C 1.340 175.941 174.600 0.002 0.000 0.948 8 S CA -0.030 58.176 58.200 0.009 0.000 0.949 8 S CB -0.390 62.817 63.200 0.011 0.000 0.778 8 S HN 0.156 nan 8.310 nan 0.000 0.498 9 K N -0.657 119.741 120.400 -0.002 0.000 2.631 9 K HA 0.221 4.541 4.320 0.000 0.000 0.200 9 K C 0.206 176.798 176.600 -0.014 0.000 1.481 9 K CA 0.008 56.287 56.287 -0.013 0.000 1.087 9 K CB 0.431 32.916 32.500 -0.024 0.000 1.502 9 K HN 0.381 nan 8.250 nan 0.000 0.560 10 C N 4.107 123.401 119.300 -0.010 0.000 2.648 10 C HA 0.085 4.545 4.460 0.000 0.000 0.415 10 C C 0.471 175.461 174.990 0.001 0.000 1.366 10 C CA 0.039 59.053 59.018 -0.006 0.000 1.756 10 C CB -0.385 27.357 27.740 0.004 0.000 2.549 10 C HN 0.521 nan 8.230 nan 0.000 0.597 11 D N 2.196 122.594 120.400 -0.003 0.000 2.462 11 D HA 0.229 4.869 4.640 0.000 0.000 0.221 11 D C 1.269 177.571 176.300 0.003 0.000 1.173 11 D CA 0.412 54.412 54.000 0.000 0.000 0.831 11 D CB -0.436 40.362 40.800 -0.004 0.000 1.001 11 D HN 1.135 nan 8.370 nan 0.000 0.499 12 G N 0.289 109.092 108.800 0.005 0.000 2.203 12 G HA2 -0.398 3.562 3.960 0.000 0.000 0.263 12 G HA3 -0.398 3.562 3.960 0.000 0.000 0.263 12 G C 0.859 175.759 174.900 -0.000 0.000 1.012 12 G CA -0.158 44.947 45.100 0.008 0.000 0.749 12 G HN 0.743 nan 8.290 nan 0.000 0.512 13 C N -0.360 118.937 119.300 -0.006 0.000 4.028 13 C HA -0.159 4.301 4.460 0.000 0.000 0.300 13 C C 1.374 176.357 174.990 -0.011 0.000 1.399 13 C CA 1.097 60.108 59.018 -0.011 0.000 2.051 13 C CB -2.158 25.574 27.740 -0.014 0.000 1.318 13 C HN 1.059 nan 8.230 nan 0.000 0.696 14 K N 0.362 120.757 120.400 -0.008 0.000 2.416 14 K HA 0.387 4.708 4.320 0.000 0.000 0.283 14 K C 1.125 177.719 176.600 -0.011 0.000 1.037 14 K CA 0.578 56.860 56.287 -0.007 0.000 0.995 14 K CB 0.379 32.877 32.500 -0.004 0.000 0.938 14 K HN 1.412 nan 8.250 nan 0.000 0.475 15 G N 2.173 110.966 108.800 -0.012 0.000 2.168 15 G HA2 -0.265 3.695 3.960 0.000 0.000 0.257 15 G HA3 -0.265 3.695 3.960 0.000 0.000 0.257 15 G C 0.388 175.275 174.900 -0.020 0.000 0.997 15 G CA 0.110 45.201 45.100 -0.015 0.000 0.708 15 G HN 1.035 nan 8.290 nan 0.000 0.520 16 G N -0.694 108.091 108.800 -0.024 0.000 2.511 16 G HA2 0.621 4.581 3.960 0.000 0.000 0.316 16 G HA3 0.621 4.581 3.960 0.000 0.000 0.316 16 G C 1.010 175.884 174.900 -0.043 0.000 1.210 16 G CA 0.575 45.656 45.100 -0.032 0.000 0.969 16 G HN 0.353 nan 8.290 nan 0.000 0.492 17 E N 0.108 120.273 120.200 -0.059 0.000 2.023 17 E HA -0.117 4.233 4.350 0.000 0.000 0.196 17 E C 0.276 176.818 176.600 -0.096 0.000 1.003 17 E CA 1.200 57.552 56.400 -0.081 0.000 0.809 17 E CB -0.289 29.348 29.700 -0.104 0.000 0.755 17 E HN 0.456 nan 8.360 nan 0.000 0.449 18 K N -0.717 119.618 120.400 -0.109 0.000 2.137 18 K HA 0.457 4.777 4.320 0.000 0.000 0.251 18 K C -0.814 175.759 176.600 -0.045 0.000 1.048 18 K CA -0.670 55.562 56.287 -0.092 0.000 0.873 18 K CB 0.327 32.727 32.500 -0.168 0.000 1.442 18 K HN -0.196 nan 8.250 nan 0.000 0.467 19 T N 1.284 115.832 114.554 -0.009 0.000 2.794 19 T HA 0.328 4.678 4.350 0.000 0.000 0.304 19 T C 0.987 175.718 174.700 0.051 0.000 0.973 19 T CA -0.238 61.868 62.100 0.011 0.000 0.972 19 T CB 0.824 69.699 68.868 0.011 0.000 0.952 19 T HN 0.612 nan 8.240 nan 0.000 0.509 20 A N 2.621 125.463 122.820 0.037 0.000 1.917 20 A HA -0.184 4.136 4.320 0.000 0.000 0.219 20 A C 2.549 180.204 177.584 0.118 0.000 1.182 20 A CA 2.150 54.237 52.037 0.084 0.000 0.633 20 A CB -1.203 17.819 19.000 0.038 0.000 0.819 20 A HN 1.029 nan 8.150 nan 0.000 0.448 21 C N -1.856 117.473 119.300 0.049 0.000 2.476 21 C HA 0.093 4.553 4.460 0.000 0.000 0.278 21 C C 2.642 177.641 174.990 0.014 0.000 1.274 21 C CA 1.190 60.218 59.018 0.018 0.000 1.713 21 C CB -1.349 26.378 27.740 -0.021 0.000 2.039 21 C HN 0.620 nan 8.230 nan 0.000 0.484 22 M N -0.086 119.523 119.600 0.014 0.000 2.213 22 M HA -0.130 4.350 4.480 0.000 0.000 0.263 22 M C 2.280 178.607 176.300 0.045 0.000 1.062 22 M CA 2.023 57.324 55.300 0.001 0.000 1.105 22 M CB -0.482 32.112 32.600 -0.010 0.000 1.385 22 M HN 0.626 nan 8.290 nan 0.000 0.417 23 Y N 0.368 120.651 120.300 -0.028 0.000 2.133 23 Y HA -0.211 4.340 4.550 0.000 0.000 0.287 23 Y C 1.879 177.774 175.900 -0.008 0.000 1.134 23 Y CA 1.974 60.065 58.100 -0.017 0.000 1.133 23 Y CB -0.391 38.060 38.460 -0.014 0.000 0.987 23 Y HN 0.243 nan 8.280 nan 0.000 0.502 24 I N 0.080 120.550 120.570 -0.166 0.000 2.617 24 I HA -0.070 4.100 4.170 0.000 0.000 0.256 24 I C 0.876 176.893 176.117 -0.166 0.000 1.167 24 I CA 0.240 61.384 61.300 -0.259 0.000 1.469 24 I CB -0.473 37.511 38.000 -0.026 0.000 1.098 24 I HN 0.350 nan 8.210 nan 0.000 0.436 25 C N 3.716 122.961 119.300 -0.093 0.000 2.592 25 C HA 0.039 4.499 4.460 0.000 0.000 0.408 25 C C -0.550 174.407 174.990 -0.055 0.000 1.436 25 C CA -1.000 57.992 59.018 -0.044 0.000 1.595 25 C CB -0.253 27.469 27.740 -0.029 0.000 2.487 25 C HN 0.344 nan 8.230 nan 0.000 0.610 26 P HA -0.008 nan 4.420 nan 0.000 0.226 26 P C 0.703 177.987 177.300 -0.026 0.000 1.153 26 P CA 1.136 64.221 63.100 -0.025 0.000 0.777 26 P CB 0.019 31.728 31.700 0.014 0.000 0.794 27 N N -0.565 118.132 118.700 -0.005 0.000 2.235 27 N HA 0.031 4.771 4.740 0.000 0.000 0.231 27 N C -0.316 175.188 175.510 -0.009 0.000 1.177 27 N CA -0.040 53.008 53.050 -0.003 0.000 0.874 27 N CB -0.579 37.925 38.487 0.029 0.000 1.097 27 N HN -0.230 nan 8.380 nan 0.000 0.518 28 D N -0.108 120.277 120.400 -0.025 0.000 2.751 28 D HA -0.199 4.441 4.640 0.000 0.000 0.233 28 D C 0.455 176.733 176.300 -0.036 0.000 1.149 28 D CA 0.619 54.599 54.000 -0.034 0.000 0.682 28 D CB -1.052 39.730 40.800 -0.030 0.000 1.068 28 D HN 0.401 nan 8.370 nan 0.000 0.429 29 L N -0.935 120.270 121.223 -0.030 0.000 2.221 29 L HA 0.133 4.473 4.340 0.000 0.000 0.202 29 L C 1.296 178.108 176.870 -0.097 0.000 1.074 29 L CA 0.136 54.956 54.840 -0.033 0.000 0.795 29 L CB -0.253 41.812 42.059 0.011 0.000 0.960 29 L HN 0.156 nan 8.230 nan 0.000 0.458 30 M N 1.223 120.765 119.600 -0.096 0.000 2.217 30 M HA 0.256 4.736 4.480 0.000 0.000 0.352 30 M C -0.454 175.723 176.300 -0.205 0.000 1.376 30 M CA 0.515 55.728 55.300 -0.145 0.000 1.107 30 M CB 0.896 33.445 32.600 -0.085 0.000 1.723 30 M HN 0.011 nan 8.290 nan 0.000 0.461 31 I N 3.679 124.027 120.570 -0.369 0.000 2.802 31 I HA 0.514 4.684 4.170 0.000 0.000 0.298 31 I C -1.855 174.034 176.117 -0.379 0.000 1.176 31 I CA -1.103 59.968 61.300 -0.381 0.000 1.025 31 I CB 2.372 40.101 38.000 -0.453 0.000 1.243 31 I HN 0.602 nan 8.210 nan 0.000 0.424 32 L N 6.214 127.338 121.223 -0.165 0.000 2.295 32 L HA 0.523 4.863 4.340 0.000 0.000 0.285 32 L C -0.748 176.153 176.870 0.051 0.000 1.035 32 L CA 0.057 54.874 54.840 -0.039 0.000 0.806 32 L CB 1.234 43.285 42.059 -0.013 0.000 1.214 32 L HN 0.518 nan 8.230 nan 0.000 0.426 33 D N 6.228 126.718 120.400 0.150 0.000 2.339 33 D HA 0.249 4.889 4.640 0.000 0.000 0.241 33 D C -2.051 174.301 176.300 0.086 0.000 1.183 33 D CA -1.946 52.152 54.000 0.162 0.000 0.859 33 D CB 1.914 42.834 40.800 0.200 0.000 1.067 33 D HN 0.393 nan 8.370 nan 0.000 0.484 34 P HA -0.108 nan 4.420 nan 0.000 0.214 34 P C 1.130 178.452 177.300 0.035 0.000 1.162 34 P CA 0.906 64.030 63.100 0.040 0.000 0.874 34 P CB 0.345 32.065 31.700 0.033 0.000 0.784 35 E N 0.258 120.480 120.200 0.036 0.000 2.097 35 E HA -0.236 4.114 4.350 0.000 0.000 0.196 35 E C 1.804 178.420 176.600 0.026 0.000 1.000 35 E CA 1.523 57.940 56.400 0.027 0.000 0.804 35 E CB -0.640 29.075 29.700 0.025 0.000 0.740 35 E HN 0.115 nan 8.360 nan 0.000 0.454 36 E N -0.740 119.481 120.200 0.035 0.000 2.447 36 E HA 0.044 4.394 4.350 0.000 0.000 0.195 36 E C 0.184 176.804 176.600 0.033 0.000 1.028 36 E CA 0.143 56.561 56.400 0.031 0.000 0.876 36 E CB 0.329 30.050 29.700 0.034 0.000 0.885 36 E HN 0.247 nan 8.360 nan 0.000 0.500 37 M N 1.182 120.804 119.600 0.037 0.000 2.206 37 M HA -0.227 4.253 4.480 0.000 0.000 0.197 37 M C -0.742 175.581 176.300 0.039 0.000 0.375 37 M CA 1.109 56.429 55.300 0.032 0.000 0.410 37 M CB -1.462 31.150 32.600 0.020 0.000 1.204 37 M HN -0.111 nan 8.290 nan 0.000 0.932 38 K N -0.740 119.697 120.400 0.062 0.000 2.469 38 K HA 0.845 5.165 4.320 0.000 0.000 0.254 38 K C -0.272 176.402 176.600 0.124 0.000 0.939 38 K CA -0.353 55.980 56.287 0.077 0.000 0.812 38 K CB 2.451 34.997 32.500 0.077 0.000 1.301 38 K HN 0.225 nan 8.250 nan 0.000 0.433 39 A N 2.110 124.995 122.820 0.108 0.000 2.299 39 A HA 0.919 5.239 4.320 0.000 0.000 0.332 39 A C -0.788 176.924 177.584 0.213 0.000 1.131 39 A CA -0.553 51.542 52.037 0.097 0.000 0.844 39 A CB 0.453 19.454 19.000 0.000 0.000 1.251 39 A HN 0.673 nan 8.150 nan 0.000 0.486 40 F N -0.734 119.223 119.950 0.010 0.000 2.745 40 F HA 0.626 5.153 4.527 0.000 0.000 0.316 40 F C -0.866 174.945 175.800 0.018 0.000 1.155 40 F CA -1.279 56.732 58.000 0.018 0.000 0.937 40 F CB 1.383 40.397 39.000 0.023 0.000 1.361 40 F HN 0.399 nan 8.300 nan 0.000 0.472 41 N N 1.518 120.337 118.700 0.198 0.000 2.485 41 N HA 0.153 4.893 4.740 0.000 0.000 0.243 41 N C 0.212 175.848 175.510 0.210 0.000 0.987 41 N CA -0.266 52.834 53.050 0.083 0.000 0.940 41 N CB 1.611 40.156 38.487 0.098 0.000 1.122 41 N HN 0.933 nan 8.380 nan 0.000 0.509 42 Q N 1.319 121.150 119.800 0.053 0.000 2.435 42 Q HA 0.038 4.378 4.340 0.000 0.000 0.207 42 Q C -0.207 175.886 176.000 0.155 0.000 0.956 42 Q CA 1.020 56.941 55.803 0.196 0.000 0.917 42 Q CB 0.346 29.109 28.738 0.042 0.000 0.997 42 Q HN 0.537 nan 8.270 nan 0.000 0.497 43 E N 0.376 120.640 120.200 0.107 0.000 3.011 43 E HA 0.165 4.515 4.350 0.000 0.000 0.315 43 E C -2.400 174.259 176.600 0.098 0.000 1.176 43 E CA -1.773 54.684 56.400 0.094 0.000 0.819 43 E CB 1.257 31.001 29.700 0.073 0.000 1.508 43 E HN 0.007 nan 8.360 nan 0.000 0.381 44 P HA -0.195 nan 4.420 nan 0.000 0.217 44 P C 1.095 178.475 177.300 0.133 0.000 1.150 44 P CA 0.904 64.062 63.100 0.098 0.000 0.832 44 P CB 0.182 31.929 31.700 0.078 0.000 0.787 45 E N 0.023 120.305 120.200 0.136 0.000 2.516 45 E HA -0.046 4.304 4.350 0.000 0.000 0.199 45 E C 1.037 177.749 176.600 0.186 0.000 1.069 45 E CA 0.975 57.478 56.400 0.172 0.000 0.876 45 E CB -0.626 29.151 29.700 0.128 0.000 0.843 45 E HN 0.185 nan 8.360 nan 0.000 0.530 46 A N 0.378 123.298 122.820 0.168 0.000 2.470 46 A HA 0.190 4.510 4.320 0.000 0.000 0.251 46 A C 0.559 178.267 177.584 0.206 0.000 1.245 46 A CA -0.299 51.833 52.037 0.158 0.000 0.932 46 A CB -0.217 18.844 19.000 0.101 0.000 1.037 46 A HN 0.332 nan 8.150 nan 0.000 0.522 47 C N 0.228 119.679 119.300 0.252 0.000 2.555 47 C HA 0.292 4.753 4.460 0.000 0.000 0.385 47 C C 1.067 176.331 174.990 0.456 0.000 1.296 47 C CA -0.283 58.898 59.018 0.271 0.000 1.757 47 C CB -1.271 26.559 27.740 0.150 0.000 2.445 47 C HN 0.704 nan 8.230 nan 0.000 0.571 48 W N 3.260 124.680 121.300 0.200 0.000 3.077 48 W HA 0.148 4.808 4.660 0.000 0.000 0.245 48 W C 1.391 178.074 176.519 0.273 0.000 1.316 48 W CA 0.650 58.129 57.345 0.223 0.000 1.537 48 W CB -0.667 28.871 29.460 0.131 0.000 1.131 48 W HN 0.903 nan 8.180 nan 0.000 0.695 49 E N -0.846 119.530 120.200 0.294 0.000 2.297 49 E HA -0.329 4.021 4.350 0.000 0.000 0.228 49 E C 1.247 177.964 176.600 0.194 0.000 1.213 49 E CA 0.687 57.213 56.400 0.210 0.000 0.712 49 E CB -1.282 28.521 29.700 0.172 0.000 1.202 49 E HN 0.446 nan 8.360 nan 0.000 0.376 50 C N -0.953 118.479 119.300 0.221 0.000 2.618 50 C HA 0.195 4.655 4.460 0.000 0.000 0.264 50 C C 1.198 176.385 174.990 0.328 0.000 1.334 50 C CA 0.258 59.379 59.018 0.171 0.000 1.731 50 C CB -0.700 27.215 27.740 0.292 0.000 1.852 50 C HN 0.755 nan 8.230 nan 0.000 0.566 51 Y N 1.008 121.354 120.300 0.077 0.000 4.798 51 Y HA -0.284 4.266 4.550 0.000 0.000 0.237 51 Y C 1.839 177.781 175.900 0.071 0.000 1.017 51 Y CA 0.555 58.709 58.100 0.090 0.000 2.010 51 Y CB -2.495 36.076 38.460 0.184 0.000 1.582 51 Y HN 0.487 nan 8.280 nan 0.000 0.621 52 S N -0.804 115.006 115.700 0.184 0.000 2.368 52 S HA -0.259 4.211 4.470 0.000 0.000 0.225 52 S C 2.113 176.745 174.600 0.054 0.000 1.030 52 S CA 1.419 59.687 58.200 0.113 0.000 0.999 52 S CB -0.640 62.620 63.200 0.100 0.000 0.844 52 S HN 0.790 nan 8.310 nan 0.000 0.459 53 C N 1.509 120.821 119.300 0.021 0.000 2.466 53 C HA 0.170 4.630 4.460 0.000 0.000 0.278 53 C C 2.326 177.278 174.990 -0.063 0.000 1.288 53 C CA -0.143 58.863 59.018 -0.021 0.000 1.722 53 C CB -1.632 26.084 27.740 -0.040 0.000 2.017 53 C HN 0.496 nan 8.230 nan 0.000 0.488 54 I N 1.650 122.150 120.570 -0.116 0.000 2.264 54 I HA -0.198 3.972 4.170 0.000 0.000 0.248 54 I C 2.766 178.823 176.117 -0.101 0.000 1.111 54 I CA 1.844 63.036 61.300 -0.182 0.000 1.382 54 I CB -0.495 37.274 38.000 -0.384 0.000 1.060 54 I HN 0.425 nan 8.210 nan 0.000 0.418 55 K N 0.603 120.983 120.400 -0.034 0.000 2.103 55 K HA -0.046 4.274 4.320 0.000 0.000 0.204 55 K C 2.132 178.717 176.600 -0.024 0.000 1.052 55 K CA 1.089 57.359 56.287 -0.028 0.000 0.945 55 K CB 0.005 32.516 32.500 0.018 0.000 0.722 55 K HN 0.262 nan 8.250 nan 0.000 0.443 56 I N 0.798 121.366 120.570 -0.003 0.000 2.761 56 I HA -0.104 4.066 4.170 0.000 0.000 0.261 56 I C 0.443 176.556 176.117 -0.007 0.000 1.198 56 I CA -0.053 61.254 61.300 0.012 0.000 1.482 56 I CB 0.270 38.300 38.000 0.051 0.000 1.100 56 I HN 0.150 nan 8.210 nan 0.000 0.445 57 C N 3.837 123.119 119.300 -0.031 0.000 2.601 57 C HA 0.070 4.530 4.460 0.000 0.000 0.405 57 C C -0.578 174.388 174.990 -0.040 0.000 1.441 57 C CA -1.198 57.796 59.018 -0.040 0.000 1.555 57 C CB -0.169 27.531 27.740 -0.066 0.000 2.450 57 C HN 0.312 nan 8.230 nan 0.000 0.614 58 P HA -0.073 nan 4.420 nan 0.000 0.225 58 P C 1.169 178.449 177.300 -0.035 0.000 1.148 58 P CA 1.255 64.337 63.100 -0.030 0.000 0.779 58 P CB 0.043 31.729 31.700 -0.025 0.000 0.780 59 Q N -1.913 117.864 119.800 -0.039 0.000 2.378 59 Q HA 0.219 4.559 4.340 0.000 0.000 0.216 59 Q C 1.363 177.333 176.000 -0.051 0.000 0.892 59 Q CA 0.796 56.575 55.803 -0.039 0.000 0.931 59 Q CB -0.334 28.384 28.738 -0.034 0.000 1.086 59 Q HN 0.229 nan 8.270 nan 0.000 0.528 60 G N 1.207 109.969 108.800 -0.065 0.000 2.249 60 G HA2 -0.323 3.637 3.960 0.000 0.000 0.273 60 G HA3 -0.323 3.637 3.960 0.000 0.000 0.273 60 G C 0.899 175.740 174.900 -0.099 0.000 1.036 60 G CA 0.657 45.706 45.100 -0.084 0.000 0.824 60 G HN 0.462 nan 8.290 nan 0.000 0.504 61 A N -0.827 121.934 122.820 -0.098 0.000 1.930 61 A HA 0.476 4.797 4.320 0.000 0.000 0.215 61 A C 1.341 178.812 177.584 -0.188 0.000 1.176 61 A CA 1.037 53.010 52.037 -0.108 0.000 0.632 61 A CB 0.045 19.003 19.000 -0.071 0.000 0.819 61 A HN 0.826 nan 8.150 nan 0.000 0.445 62 I N 1.518 121.964 120.570 -0.207 0.000 2.416 62 I HA 0.246 4.416 4.170 0.000 0.000 0.288 62 I C -0.226 175.648 176.117 -0.406 0.000 1.051 62 I CA 0.050 61.169 61.300 -0.303 0.000 1.375 62 I CB 1.172 39.037 38.000 -0.224 0.000 1.407 62 I HN 0.049 nan 8.210 nan 0.000 0.516 63 T N 4.310 118.473 114.554 -0.652 0.000 2.887 63 T HA 0.728 5.078 4.350 0.000 0.000 0.292 63 T C -0.585 173.793 174.700 -0.537 0.000 1.087 63 T CA -0.767 60.974 62.100 -0.598 0.000 1.009 63 T CB 1.980 70.512 68.868 -0.560 0.000 1.203 63 T HN 0.618 nan 8.240 nan 0.000 0.518 64 A N 1.561 124.256 122.820 -0.209 0.000 2.304 64 A HA 0.688 5.008 4.320 0.000 0.000 0.314 64 A C -0.098 177.600 177.584 0.190 0.000 1.187 64 A CA -0.715 51.314 52.037 -0.013 0.000 0.810 64 A CB 0.558 19.509 19.000 -0.081 0.000 1.183 64 A HN 0.745 nan 8.150 nan 0.000 0.487 65 R N 3.852 124.498 120.500 0.244 0.000 2.216 65 R HA 0.401 4.742 4.340 0.000 0.000 0.332 65 R C -2.696 173.548 176.300 -0.092 0.000 1.056 65 R CA -1.574 54.547 56.100 0.036 0.000 0.901 65 R CB 0.462 30.691 30.300 -0.118 0.000 1.039 65 R HN 0.370 nan 8.270 nan 0.000 0.456 66 P HA -0.056 nan 4.420 nan 0.000 0.269 66 P C -0.963 176.172 177.300 -0.276 0.000 1.209 66 P CA 0.032 63.020 63.100 -0.187 0.000 0.776 66 P CB 0.230 31.891 31.700 -0.066 0.000 0.876 67 Y N 0.495 120.621 120.300 -0.291 0.000 2.861 67 Y HA -0.088 4.462 4.550 0.000 0.000 0.375 67 Y C 1.867 177.470 175.900 -0.496 0.000 1.293 67 Y CA 0.363 58.211 58.100 -0.420 0.000 1.651 67 Y CB -0.969 37.124 38.460 -0.612 0.000 1.156 67 Y HN 0.424 nan 8.280 nan 0.000 0.533 68 A N 2.770 125.506 122.820 -0.141 0.000 2.168 68 A HA -0.150 4.170 4.320 0.000 0.000 0.215 68 A C 1.762 179.301 177.584 -0.075 0.000 1.152 68 A CA 1.203 53.174 52.037 -0.111 0.000 0.716 68 A CB -0.348 18.612 19.000 -0.067 0.000 0.794 68 A HN 0.854 nan 8.150 nan 0.000 0.465 69 D N -1.500 118.869 120.400 -0.052 0.000 2.328 69 D HA 0.077 4.717 4.640 0.000 0.000 0.221 69 D C 0.703 177.104 176.300 0.167 0.000 1.072 69 D CA 0.545 54.581 54.000 0.061 0.000 0.850 69 D CB -0.195 40.678 40.800 0.122 0.000 0.922 69 D HN 0.633 nan 8.370 nan 0.000 0.516 70 F N -1.404 118.591 119.950 0.075 0.000 2.959 70 F HA 0.524 5.051 4.527 0.000 0.000 0.393 70 F C -0.111 175.727 175.800 0.063 0.000 0.957 70 F CA -0.816 57.217 58.000 0.055 0.000 1.049 70 F CB 0.116 39.136 39.000 0.034 0.000 1.189 70 F HN 0.041 nan 8.300 nan 0.000 0.563 71 A N 2.791 125.475 122.820 -0.228 0.000 2.260 71 A HA 0.792 5.112 4.320 0.000 0.000 0.314 71 A C -2.506 175.055 177.584 -0.039 0.000 1.257 71 A CA -1.561 50.430 52.037 -0.077 0.000 0.871 71 A CB -0.084 18.811 19.000 -0.175 0.000 1.166 71 A HN 0.098 nan 8.150 nan 0.000 0.522 72 P HA 0.230 nan 4.420 nan 0.000 0.271 72 P C 0.097 177.399 177.300 0.004 0.000 1.244 72 P CA -0.152 62.959 63.100 0.019 0.000 0.793 72 P CB 0.364 32.090 31.700 0.044 0.000 0.984 73 M N 0.051 119.653 119.600 0.002 0.000 2.202 73 M HA 0.334 4.814 4.480 0.000 0.000 0.316 73 M C 1.342 177.650 176.300 0.013 0.000 1.138 73 M CA 0.794 56.091 55.300 -0.006 0.000 1.151 73 M CB 0.093 32.686 32.600 -0.012 0.000 1.422 73 M HN 0.751 nan 8.290 nan 0.000 0.471 74 G N 0.552 109.358 108.800 0.010 0.000 2.176 74 G HA2 -0.153 3.807 3.960 0.000 0.000 0.253 74 G HA3 -0.153 3.807 3.960 0.000 0.000 0.253 74 G C 0.068 174.991 174.900 0.038 0.000 0.979 74 G CA -0.098 45.019 45.100 0.027 0.000 0.641 74 G HN 1.112 nan 8.290 nan 0.000 0.530 75 G N -1.373 107.442 108.800 0.025 0.000 2.495 75 G HA2 0.819 4.779 3.960 0.000 0.000 0.318 75 G HA3 0.819 4.779 3.960 0.000 0.000 0.318 75 G C -0.758 174.144 174.900 0.003 0.000 1.257 75 G CA 0.496 45.598 45.100 0.005 0.000 0.962 75 G HN 1.031 nan 8.290 nan 0.000 0.483 76 T N -0.892 113.658 114.554 -0.006 0.000 2.775 76 T HA 0.448 4.798 4.350 0.000 0.000 0.320 76 T C -1.371 173.369 174.700 0.067 0.000 1.597 76 T CA -0.364 61.767 62.100 0.052 0.000 1.022 76 T CB 0.887 69.813 68.868 0.098 0.000 1.485 76 T HN 0.776 nan 8.240 nan 0.000 0.494 77 C N 3.044 122.455 119.300 0.185 0.000 2.379 77 C HA 0.781 5.241 4.460 0.000 0.000 0.323 77 C C -0.370 174.905 174.990 0.475 0.000 1.262 77 C CA -0.839 58.351 59.018 0.287 0.000 1.581 77 C CB -0.192 27.670 27.740 0.204 0.000 2.221 77 C HN 0.749 nan 8.230 nan 0.000 0.497 78 I N 5.328 126.131 120.570 0.389 0.000 2.410 78 I HA 0.385 4.555 4.170 0.000 0.000 0.286 78 I C -2.251 173.905 176.117 0.065 0.000 1.009 78 I CA -1.623 59.816 61.300 0.232 0.000 1.111 78 I CB 1.901 39.954 38.000 0.089 0.000 1.262 78 I HN 0.406 nan 8.210 nan 0.000 0.443 79 P HA 0.414 nan 4.420 nan 0.000 0.282 79 P C -1.019 176.039 177.300 -0.403 0.000 1.259 79 P CA -0.632 61.988 63.100 -0.800 0.000 0.826 79 P CB 2.140 33.156 31.700 -1.140 0.000 1.064 80 L N 1.058 122.039 121.223 -0.403 0.000 2.563 80 L HA 0.393 4.733 4.340 0.000 0.000 0.259 80 L C -0.057 176.687 176.870 -0.209 0.000 1.034 80 L CA -0.422 54.282 54.840 -0.227 0.000 0.899 80 L CB 0.965 42.933 42.059 -0.152 0.000 1.159 80 L HN 0.291 nan 8.230 nan 0.000 0.456 81 R N 2.355 122.750 120.500 -0.176 0.000 2.207 81 R HA 0.580 4.920 4.340 0.000 0.000 0.334 81 R C 0.327 176.588 176.300 -0.066 0.000 1.013 81 R CA -0.087 55.941 56.100 -0.120 0.000 0.858 81 R CB 1.248 31.489 30.300 -0.099 0.000 1.094 81 R HN 0.640 nan 8.270 nan 0.000 0.457 82 G N 0.497 109.269 108.800 -0.046 0.000 2.509 82 G HA2 0.019 3.979 3.960 0.000 0.000 0.269 82 G HA3 0.019 3.979 3.960 0.000 0.000 0.269 82 G C 0.745 175.639 174.900 -0.010 0.000 1.416 82 G CA -0.031 45.053 45.100 -0.027 0.000 1.052 82 G HN 0.671 nan 8.290 nan 0.000 0.542 83 S N -1.318 114.380 115.700 -0.004 0.000 2.446 83 S HA -0.012 4.458 4.470 0.000 0.000 0.225 83 S C 1.407 176.015 174.600 0.013 0.000 1.016 83 S CA 1.481 59.683 58.200 0.004 0.000 0.943 83 S CB -0.011 63.190 63.200 0.002 0.000 0.786 83 S HN 0.666 nan 8.310 nan 0.000 0.508 84 E N 1.181 121.390 120.200 0.015 0.000 2.641 84 E HA 0.261 4.611 4.350 0.000 0.000 0.224 84 E C -0.612 176.010 176.600 0.037 0.000 0.951 84 E CA -0.263 56.152 56.400 0.025 0.000 1.102 84 E CB 0.270 29.983 29.700 0.022 0.000 1.091 84 E HN 0.592 nan 8.360 nan 0.000 0.507 85 D N 0.359 120.778 120.400 0.032 0.000 2.717 85 D HA 0.290 4.930 4.640 0.000 0.000 0.223 85 D C -1.001 175.315 176.300 0.026 0.000 1.240 85 D CA -0.535 53.494 54.000 0.047 0.000 0.801 85 D CB 1.013 41.835 40.800 0.037 0.000 1.556 85 D HN 0.113 nan 8.370 nan 0.000 0.462 86 I N 0.246 120.850 120.570 0.056 0.000 2.441 86 I HA 0.428 4.598 4.170 0.000 0.000 0.295 86 I C -0.702 175.375 176.117 -0.066 0.000 0.994 86 I CA -0.989 60.300 61.300 -0.019 0.000 1.144 86 I CB 1.263 39.284 38.000 0.034 0.000 1.314 86 I HN 0.293 nan 8.210 nan 0.000 0.445 87 M N 6.793 126.283 119.600 -0.184 0.000 2.149 87 M HA 0.296 4.776 4.480 0.000 0.000 0.342 87 M C -1.668 174.495 176.300 -0.229 0.000 1.068 87 M CA -0.314 54.898 55.300 -0.147 0.000 0.991 87 M CB 1.234 33.769 32.600 -0.108 0.000 1.596 87 M HN 0.473 nan 8.290 nan 0.000 0.439 88 W N 1.248 122.569 121.300 0.035 0.000 2.551 88 W HA 0.528 5.188 4.660 0.000 0.000 0.330 88 W C 0.172 176.737 176.519 0.077 0.000 1.063 88 W CA -0.429 56.982 57.345 0.111 0.000 1.222 88 W CB 1.820 31.420 29.460 0.233 0.000 1.349 88 W HN 0.397 nan 8.180 nan 0.000 0.536 89 T N 4.462 119.226 114.554 0.350 0.000 3.008 89 T HA 0.380 4.730 4.350 0.000 0.000 0.328 89 T C -0.871 173.950 174.700 0.201 0.000 1.020 89 T CA -0.708 61.505 62.100 0.189 0.000 1.043 89 T CB -0.193 68.721 68.868 0.077 0.000 1.010 89 T HN 0.220 nan 8.240 nan 0.000 0.466 90 I N 4.776 125.450 120.570 0.175 0.000 2.379 90 I HA 0.370 4.540 4.170 0.000 0.000 0.290 90 I C 0.548 176.665 176.117 0.001 0.000 1.063 90 I CA -0.428 60.904 61.300 0.055 0.000 1.351 90 I CB 0.582 38.599 38.000 0.030 0.000 1.410 90 I HN 0.471 nan 8.210 nan 0.000 0.505 91 K N 7.483 127.859 120.400 -0.039 0.000 2.316 91 K HA 0.412 4.732 4.320 0.000 0.000 0.267 91 K C -0.830 175.749 176.600 -0.036 0.000 1.025 91 K CA -0.600 55.705 56.287 0.029 0.000 0.896 91 K CB 0.751 33.284 32.500 0.056 0.000 1.124 91 K HN 0.212 nan 8.250 nan 0.000 0.451 92 F N 1.838 121.819 119.950 0.053 0.000 2.403 92 F HA 0.247 4.774 4.527 0.000 0.000 0.320 92 F C 2.159 177.983 175.800 0.040 0.000 1.176 92 F CA -0.062 57.967 58.000 0.048 0.000 1.206 92 F CB 0.689 39.714 39.000 0.041 0.000 1.235 92 F HN 0.547 nan 8.300 nan 0.000 0.565 93 R N 1.222 121.866 120.500 0.240 0.000 2.081 93 R HA -0.201 4.139 4.340 0.000 0.000 0.235 93 R C 1.644 178.019 176.300 0.124 0.000 1.131 93 R CA 2.046 58.231 56.100 0.141 0.000 0.960 93 R CB -0.385 29.986 30.300 0.119 0.000 0.856 93 R HN 0.806 nan 8.270 nan 0.000 0.436 94 N N -0.789 117.996 118.700 0.141 0.000 2.550 94 N HA 0.004 4.744 4.740 0.000 0.000 0.186 94 N C 1.056 176.610 175.510 0.074 0.000 1.110 94 N CA 1.307 54.406 53.050 0.082 0.000 0.912 94 N CB 0.285 38.800 38.487 0.047 0.000 0.968 94 N HN 0.450 nan 8.380 nan 0.000 0.448 95 G N -1.702 107.165 108.800 0.110 0.000 2.231 95 G HA2 -0.233 3.727 3.960 0.000 0.000 0.206 95 G HA3 -0.233 3.727 3.960 0.000 0.000 0.206 95 G C -0.046 174.915 174.900 0.103 0.000 0.996 95 G CA 0.070 45.224 45.100 0.090 0.000 0.645 95 G HN 0.419 nan 8.290 nan 0.000 0.498 96 S N -0.349 115.422 115.700 0.119 0.000 2.573 96 S HA 0.524 4.994 4.470 0.000 0.000 0.277 96 S C 0.312 175.056 174.600 0.240 0.000 1.346 96 S CA 0.360 58.619 58.200 0.098 0.000 1.034 96 S CB 1.911 65.061 63.200 -0.084 0.000 0.879 96 S HN 0.920 nan 8.310 nan 0.000 0.528 97 V N 2.885 122.898 119.914 0.165 0.000 2.709 97 V HA 0.507 4.627 4.120 0.000 0.000 0.308 97 V C -0.446 175.718 176.094 0.117 0.000 1.062 97 V CA -0.810 61.592 62.300 0.169 0.000 0.901 97 V CB 2.030 33.899 31.823 0.077 0.000 1.003 97 V HN 0.754 nan 8.190 nan 0.000 0.425 98 K N 3.475 123.947 120.400 0.120 0.000 2.422 98 K HA 0.766 5.087 4.320 0.000 0.000 0.251 98 K C -1.061 175.374 176.600 -0.274 0.000 0.933 98 K CA -0.922 55.311 56.287 -0.091 0.000 0.798 98 K CB 3.146 35.656 32.500 0.018 0.000 1.238 98 K HN 0.578 nan 8.250 nan 0.000 0.428 99 R N 1.617 121.803 120.500 -0.523 0.000 2.740 99 R HA 0.600 4.941 4.340 0.000 0.000 0.282 99 R C -0.996 174.820 176.300 -0.806 0.000 0.969 99 R CA -0.661 55.176 56.100 -0.438 0.000 0.918 99 R CB 1.262 31.439 30.300 -0.204 0.000 1.175 99 R HN 0.402 nan 8.270 nan 0.000 0.464 100 F N 0.075 120.005 119.950 -0.033 0.000 2.643 100 F HA 0.511 5.038 4.527 0.000 0.000 0.314 100 F C -0.368 175.197 175.800 -0.391 0.000 1.096 100 F CA -0.985 56.865 58.000 -0.251 0.000 0.953 100 F CB 2.397 41.220 39.000 -0.295 0.000 1.345 100 F HN 0.151 nan 8.300 nan 0.000 0.468 101 K N 2.081 122.190 120.400 -0.484 0.000 2.652 101 K HA 0.559 4.879 4.320 0.000 0.000 0.249 101 K C -2.155 174.180 176.600 -0.442 0.000 0.986 101 K CA -0.288 55.780 56.287 -0.365 0.000 0.867 101 K CB 1.104 33.520 32.500 -0.141 0.000 1.201 101 K HN 0.531 nan 8.250 nan 0.000 0.450 102 F N 4.099 124.150 119.950 0.168 0.000 2.546 102 F HA 0.513 5.040 4.527 0.000 0.000 0.320 102 F C -1.904 173.949 175.800 0.088 0.000 1.076 102 F CA -2.352 55.722 58.000 0.123 0.000 0.928 102 F CB 1.624 40.705 39.000 0.135 0.000 1.189 102 F HN 0.326 nan 8.300 nan 0.000 0.465 103 P HA 0.133 nan 4.420 nan 0.000 0.271 103 P C 0.214 177.604 177.300 0.151 0.000 1.218 103 P CA 0.162 63.355 63.100 0.154 0.000 0.780 103 P CB 1.301 33.069 31.700 0.114 0.000 0.901 104 I N -0.832 119.803 120.570 0.108 0.000 4.338 104 I HA 0.434 4.604 4.170 0.000 0.000 0.315 104 I C 0.736 176.890 176.117 0.061 0.000 1.262 104 I CA 0.040 61.395 61.300 0.092 0.000 1.298 104 I CB 0.560 38.616 38.000 0.094 0.000 1.257 104 I HN 0.141 nan 8.210 nan 0.000 0.444 105 R N 0.760 121.290 120.500 0.051 0.000 2.604 105 R HA 0.355 4.695 4.340 0.000 0.000 0.270 105 R C 0.025 176.344 176.300 0.032 0.000 1.052 105 R CA 0.458 56.580 56.100 0.037 0.000 0.902 105 R CB 1.747 32.065 30.300 0.031 0.000 1.233 105 R HN 0.229 nan 8.270 nan 0.000 0.455 106 T N -2.471 112.098 114.554 0.025 0.000 3.015 106 T HA 0.061 4.411 4.350 0.000 0.000 0.250 106 T C 0.774 175.483 174.700 0.016 0.000 1.057 106 T CA 0.518 62.631 62.100 0.022 0.000 1.066 106 T CB 0.101 68.981 68.868 0.020 0.000 0.959 106 T HN 0.608 nan 8.240 nan 0.000 0.488 107 T N 1.164 115.727 114.554 0.014 0.000 2.925 107 T HA 0.631 4.981 4.350 0.000 0.000 0.285 107 T C -3.061 171.645 174.700 0.010 0.000 1.021 107 T CA -2.223 59.883 62.100 0.010 0.000 1.042 107 T CB 1.554 70.427 68.868 0.007 0.000 1.037 107 T HN -0.070 nan 8.240 nan 0.000 0.481 108 P HA 0.086 nan 4.420 nan 0.000 0.269 108 P C -0.034 177.270 177.300 0.007 0.000 1.209 108 P CA -0.241 62.863 63.100 0.007 0.000 0.776 108 P CB 0.434 32.137 31.700 0.005 0.000 0.876 109 E N 1.493 121.698 120.200 0.007 0.000 2.415 109 E HA 0.104 4.454 4.350 0.000 0.000 0.260 109 E C 1.104 177.707 176.600 0.005 0.000 1.016 109 E CA 1.043 57.448 56.400 0.009 0.000 0.924 109 E CB -0.459 29.247 29.700 0.010 0.000 0.961 109 E HN 0.806 nan 8.360 nan 0.000 0.459 110 G N 3.567 112.370 108.800 0.005 0.000 2.175 110 G HA2 -0.291 3.669 3.960 0.000 0.000 0.244 110 G HA3 -0.291 3.669 3.960 0.000 0.000 0.244 110 G C 0.294 175.193 174.900 -0.003 0.000 0.982 110 G CA 0.478 45.579 45.100 0.002 0.000 0.641 110 G HN 0.804 nan 8.290 nan 0.000 0.527 111 S N 0.129 115.828 115.700 -0.003 0.000 3.334 111 S HA 0.724 5.194 4.470 0.000 0.000 0.188 111 S C 0.083 174.677 174.600 -0.010 0.000 1.404 111 S CA -0.615 57.582 58.200 -0.005 0.000 1.040 111 S CB -0.098 63.102 63.200 -0.000 0.000 1.352 111 S HN 0.472 nan 8.310 nan 0.000 0.501 112 I N 1.695 122.253 120.570 -0.020 0.000 2.410 112 I HA 0.349 4.519 4.170 0.000 0.000 0.286 112 I C -0.176 175.910 176.117 -0.051 0.000 1.009 112 I CA -0.618 60.661 61.300 -0.035 0.000 1.111 112 I CB 1.971 39.944 38.000 -0.044 0.000 1.262 112 I HN 0.234 nan 8.210 nan 0.000 0.443 113 K N 7.620 127.994 120.400 -0.044 0.000 2.250 113 K HA 0.285 4.605 4.320 0.000 0.000 0.280 113 K C -1.721 174.817 176.600 -0.103 0.000 1.098 113 K CA -1.438 54.818 56.287 -0.051 0.000 0.916 113 K CB 1.202 33.700 32.500 -0.002 0.000 1.209 113 K HN 0.294 nan 8.250 nan 0.000 0.461 114 P HA -0.080 nan 4.420 nan 0.000 0.219 114 P C 0.242 177.308 177.300 -0.389 0.000 1.150 114 P CA 1.157 63.982 63.100 -0.457 0.000 0.814 114 P CB 0.239 31.398 31.700 -0.901 0.000 0.787 115 F N -1.622 118.378 119.950 0.085 0.000 2.592 115 F HA 0.165 4.692 4.527 0.000 0.000 0.280 115 F C 1.189 177.046 175.800 0.095 0.000 1.083 115 F CA -0.577 57.488 58.000 0.109 0.000 1.365 115 F CB -0.242 38.767 39.000 0.015 0.000 1.100 115 F HN -0.283 nan 8.300 nan 0.000 0.633 116 E N 1.728 122.054 120.200 0.210 0.000 2.606 116 E HA 0.060 4.410 4.350 0.000 0.000 0.248 116 E C 0.930 177.597 176.600 0.111 0.000 1.005 116 E CA 1.157 57.638 56.400 0.135 0.000 0.946 116 E CB 0.245 29.996 29.700 0.085 0.000 0.928 116 E HN 0.611 nan 8.360 nan 0.000 0.494 117 G N 4.255 113.119 108.800 0.107 0.000 2.141 117 G HA2 -0.190 3.770 3.960 0.000 0.000 0.231 117 G HA3 -0.190 3.770 3.960 0.000 0.000 0.231 117 G C -0.072 174.889 174.900 0.102 0.000 0.984 117 G CA 0.178 45.329 45.100 0.085 0.000 0.660 117 G HN 0.461 nan 8.290 nan 0.000 0.525 118 K N 0.275 120.773 120.400 0.162 0.000 2.328 118 K HA 0.584 4.904 4.320 0.000 0.000 0.246 118 K C -2.422 174.308 176.600 0.217 0.000 0.955 118 K CA -1.849 54.557 56.287 0.198 0.000 0.817 118 K CB 1.656 34.358 32.500 0.336 0.000 1.208 118 K HN 0.001 nan 8.250 nan 0.000 0.432 119 P HA 0.024 nan 4.420 nan 0.000 0.269 119 P C -0.138 177.303 177.300 0.235 0.000 1.217 119 P CA -0.029 63.170 63.100 0.165 0.000 0.783 119 P CB 0.520 32.288 31.700 0.115 0.000 0.898 120 E N 0.196 120.471 120.200 0.125 0.000 2.392 120 E HA 0.286 4.636 4.350 0.000 0.000 0.256 120 E C 0.043 176.699 176.600 0.094 0.000 1.145 120 E CA -0.333 56.104 56.400 0.062 0.000 0.929 120 E CB 0.398 30.106 29.700 0.014 0.000 0.998 120 E HN 0.491 nan 8.360 nan 0.000 0.442 121 A N 1.381 124.207 122.820 0.011 0.000 2.520 121 A HA 0.358 4.678 4.320 0.000 0.000 0.245 121 A C 0.823 178.434 177.584 0.044 0.000 1.072 121 A CA 0.594 52.653 52.037 0.036 0.000 0.761 121 A CB 0.054 19.020 19.000 -0.057 0.000 1.004 121 A HN 0.578 nan 8.150 nan 0.000 0.499 122 G N 0.924 109.766 108.800 0.069 0.000 2.873 122 G HA2 0.359 4.319 3.960 0.000 0.000 0.170 122 G HA3 0.359 4.319 3.960 0.000 0.000 0.170 122 G C -0.248 174.669 174.900 0.027 0.000 1.608 122 G CA 0.180 45.307 45.100 0.045 0.000 1.084 122 G HN 0.761 nan 8.290 nan 0.000 0.563 123 D N -0.848 119.566 120.400 0.024 0.000 2.304 123 D HA 0.215 4.855 4.640 0.000 0.000 0.250 123 D C 1.558 177.868 176.300 0.017 0.000 1.107 123 D CA -0.239 53.770 54.000 0.015 0.000 0.885 123 D CB 1.248 42.056 40.800 0.013 0.000 1.192 123 D HN 0.066 nan 8.370 nan 0.000 0.436 124 L N 2.442 123.671 121.223 0.010 0.000 2.217 124 L HA -0.017 4.323 4.340 0.000 0.000 0.211 124 L C 1.771 178.648 176.870 0.011 0.000 1.107 124 L CA 0.840 55.686 54.840 0.010 0.000 0.783 124 L CB -0.094 41.967 42.059 0.002 0.000 0.919 124 L HN 0.425 nan 8.230 nan 0.000 0.442 125 E N -0.122 120.084 120.200 0.009 0.000 2.474 125 E HA -0.011 4.339 4.350 0.000 0.000 0.194 125 E C 0.371 176.977 176.600 0.010 0.000 1.041 125 E CA -0.116 56.288 56.400 0.008 0.000 0.874 125 E CB 0.006 29.709 29.700 0.005 0.000 0.914 125 E HN 0.542 nan 8.360 nan 0.000 0.498 126 N N -0.343 118.364 118.700 0.012 0.000 2.405 126 N HA 0.049 4.789 4.740 0.000 0.000 0.269 126 N C 0.450 175.969 175.510 0.016 0.000 1.249 126 N CA -0.192 52.866 53.050 0.013 0.000 0.974 126 N CB 0.377 38.872 38.487 0.014 0.000 1.204 126 N HN -0.288 nan 8.380 nan 0.000 0.565 127 E N -0.646 119.563 120.200 0.014 0.000 2.451 127 E HA 0.223 4.573 4.350 0.000 0.000 0.194 127 E C -0.408 176.204 176.600 0.019 0.000 1.027 127 E CA -0.191 56.219 56.400 0.016 0.000 0.914 127 E CB -0.221 29.485 29.700 0.011 0.000 1.054 127 E HN 0.492 nan 8.360 nan 0.000 0.461 128 L N 1.859 123.095 121.223 0.022 0.000 2.281 128 L HA 0.133 4.473 4.340 0.000 0.000 0.285 128 L C 0.113 177.009 176.870 0.042 0.000 1.074 128 L CA -0.637 54.216 54.840 0.022 0.000 0.817 128 L CB 0.439 42.509 42.059 0.019 0.000 1.168 128 L HN -0.153 nan 8.230 nan 0.000 0.434 129 L N 3.220 124.462 121.223 0.032 0.000 2.464 129 L HA 0.002 4.342 4.340 0.000 0.000 0.264 129 L C 1.032 177.932 176.870 0.051 0.000 1.199 129 L CA 0.375 55.253 54.840 0.063 0.000 0.818 129 L CB 0.156 42.224 42.059 0.014 0.000 1.102 129 L HN 0.530 nan 8.230 nan 0.000 0.473 130 F N -0.972 118.993 119.950 0.024 0.000 2.408 130 F HA -0.090 4.437 4.527 0.000 0.000 0.300 130 F C 1.620 177.439 175.800 0.031 0.000 1.090 130 F CA 0.933 58.946 58.000 0.021 0.000 1.427 130 F CB -1.012 37.998 39.000 0.016 0.000 1.070 130 F HN 0.528 nan 8.300 nan 0.000 0.549 131 T N -2.785 111.377 114.554 -0.653 0.000 3.105 131 T HA 0.278 4.628 4.350 0.000 0.000 0.253 131 T C 0.144 174.717 174.700 -0.212 0.000 1.047 131 T CA -0.416 61.394 62.100 -0.484 0.000 0.944 131 T CB -0.316 68.188 68.868 -0.606 0.000 1.016 131 T HN 0.415 nan 8.240 nan 0.000 0.544 132 E N 1.058 121.178 120.200 -0.134 0.000 2.207 132 E HA 0.410 4.761 4.350 0.000 0.000 0.270 132 E C 0.593 177.174 176.600 -0.033 0.000 0.927 132 E CA -0.438 55.920 56.400 -0.070 0.000 0.799 132 E CB 2.015 31.683 29.700 -0.054 0.000 1.172 132 E HN 0.319 nan 8.360 nan 0.000 0.404 133 T N -1.139 113.400 114.554 -0.025 0.000 3.044 133 T HA 0.431 4.781 4.350 0.000 0.000 0.237 133 T C 0.622 175.318 174.700 -0.007 0.000 1.001 133 T CA 0.113 62.206 62.100 -0.011 0.000 1.160 133 T CB 0.381 69.243 68.868 -0.010 0.000 0.889 133 T HN 0.405 nan 8.240 nan 0.000 0.442 134 A N 0.313 123.127 122.820 -0.009 0.000 2.587 134 A HA 0.778 5.098 4.320 0.000 0.000 0.293 134 A C -1.587 175.993 177.584 -0.008 0.000 1.087 134 A CA -0.964 51.070 52.037 -0.006 0.000 0.692 134 A CB 1.194 20.191 19.000 -0.004 0.000 1.291 134 A HN 0.392 nan 8.150 nan 0.000 0.407 135 L N 0.610 121.830 121.223 -0.005 0.000 2.333 135 L HA 0.576 4.916 4.340 0.000 0.000 0.269 135 L C 0.236 177.103 176.870 -0.004 0.000 1.010 135 L CA -0.823 54.014 54.840 -0.006 0.000 0.818 135 L CB 2.351 44.408 42.059 -0.003 0.000 1.306 135 L HN 0.795 nan 8.230 nan 0.000 0.430 136 T N 0.698 115.249 114.554 -0.005 0.000 2.918 136 T HA 0.393 4.743 4.350 0.000 0.000 0.302 136 T C -0.206 174.493 174.700 -0.003 0.000 1.045 136 T CA -0.386 61.712 62.100 -0.004 0.000 1.114 136 T CB 1.641 70.506 68.868 -0.005 0.000 0.965 136 T HN 0.205 nan 8.240 nan 0.000 0.540 137 V N 3.609 123.522 119.914 -0.003 0.000 2.656 137 V HA 0.372 4.492 4.120 0.000 0.000 0.307 137 V C -2.102 173.991 176.094 -0.002 0.000 1.051 137 V CA -1.978 60.320 62.300 -0.002 0.000 0.893 137 V CB 1.652 33.474 31.823 -0.002 0.000 0.999 137 V HN 0.793 nan 8.190 nan 0.000 0.426 138 P HA 0.038 nan 4.420 nan 0.000 0.261 138 P C 0.736 178.034 177.300 -0.003 0.000 1.173 138 P CA 0.103 63.201 63.100 -0.003 0.000 0.760 138 P CB 0.468 32.167 31.700 -0.002 0.000 0.783 139 Q N 1.075 120.873 119.800 -0.003 0.000 2.045 139 Q HA -0.085 4.255 4.340 0.000 0.000 0.206 139 Q C 0.338 176.336 176.000 -0.003 0.000 0.991 139 Q CA 1.442 57.243 55.803 -0.003 0.000 0.851 139 Q CB -0.087 28.649 28.738 -0.003 0.000 0.911 139 Q HN 0.327 nan 8.270 nan 0.000 0.418 140 V N -0.378 119.534 119.914 -0.003 0.000 2.623 140 V HA 0.591 4.711 4.120 0.000 0.000 0.304 140 V C -0.970 175.122 176.094 -0.003 0.000 1.054 140 V CA -0.723 61.575 62.300 -0.003 0.000 0.882 140 V CB 1.766 33.587 31.823 -0.003 0.000 1.002 140 V HN 0.134 nan 8.190 nan 0.000 0.424 141 A N 5.845 128.664 122.820 -0.003 0.000 2.360 141 A HA 0.845 5.165 4.320 0.000 0.000 0.309 141 A C -0.735 176.847 177.584 -0.003 0.000 1.311 141 A CA -0.338 51.697 52.037 -0.003 0.000 0.805 141 A CB 0.338 19.337 19.000 -0.002 0.000 1.144 141 A HN 0.717 nan 8.150 nan 0.000 0.486 142 L N 1.206 122.427 121.223 -0.003 0.000 2.479 142 L HA 0.653 4.993 4.340 0.000 0.000 0.249 142 L C 1.298 178.166 176.870 -0.003 0.000 1.178 142 L CA 0.516 55.353 54.840 -0.003 0.000 0.811 142 L CB 0.862 42.919 42.059 -0.004 0.000 1.187 142 L HN 0.674 nan 8.230 nan 0.000 0.480 143 G N -0.517 108.280 108.800 -0.003 0.000 4.803 143 G HA2 0.256 4.216 3.960 0.000 0.000 0.266 143 G HA3 0.256 4.216 3.960 0.000 0.000 0.266 143 G C -0.326 174.571 174.900 -0.004 0.000 1.111 143 G CA -0.332 44.766 45.100 -0.003 0.000 0.874 143 G HN 0.481 nan 8.290 nan 0.000 0.555 144 Q N 0.666 120.463 119.800 -0.004 0.000 2.327 144 Q HA 0.328 4.668 4.340 0.000 0.000 0.254 144 Q C 0.220 176.217 176.000 -0.004 0.000 0.952 144 Q CA 0.265 56.065 55.803 -0.004 0.000 0.884 144 Q CB 1.997 30.732 28.738 -0.005 0.000 1.224 144 Q HN 0.247 nan 8.270 nan 0.000 0.422 145 K N 0.057 120.454 120.400 -0.005 0.000 2.760 145 K HA 0.554 4.875 4.320 0.000 0.000 0.285 145 K C 0.077 176.674 176.600 -0.004 0.000 1.016 145 K CA 0.379 56.664 56.287 -0.004 0.000 1.087 145 K CB 0.724 33.221 32.500 -0.004 0.000 1.427 145 K HN 0.661 nan 8.250 nan 0.000 0.524 146 A N -0.662 122.156 122.820 -0.004 0.000 1.621 146 A HA 0.118 4.438 4.320 0.000 0.000 0.212 146 A C -0.848 176.733 177.584 -0.004 0.000 1.760 146 A CA -0.112 51.923 52.037 -0.004 0.000 1.251 146 A CB -0.099 18.898 19.000 -0.004 0.000 1.168 146 A HN 0.694 nan 8.150 nan 0.000 0.463 147 Q N 0.247 120.046 119.800 -0.003 0.000 2.588 147 Q HA -0.177 4.163 4.340 0.000 0.000 0.193 147 Q C -1.080 174.919 176.000 -0.002 0.000 1.361 147 Q CA 1.261 57.063 55.803 -0.002 0.000 0.694 147 Q CB -1.051 27.686 28.738 -0.002 0.000 0.802 147 Q HN 0.804 nan 8.270 nan 0.000 0.310 148 I N -1.552 119.018 120.570 -0.000 0.000 2.560 148 I HA 0.700 4.870 4.170 0.000 0.000 0.283 148 I C 0.163 176.281 176.117 0.003 0.000 1.115 148 I CA -0.379 60.921 61.300 0.001 0.000 1.066 148 I CB 1.788 39.788 38.000 -0.001 0.000 1.221 148 I HN 0.372 nan 8.210 nan 0.000 0.450 149 A N 3.988 126.811 122.820 0.005 0.000 2.011 149 A HA 0.036 4.357 4.320 0.000 0.000 0.170 149 A C 1.497 179.088 177.584 0.011 0.000 1.938 149 A CA 0.525 52.567 52.037 0.008 0.000 1.498 149 A CB -0.171 18.833 19.000 0.006 0.000 1.619 149 A HN 0.725 nan 8.150 nan 0.000 0.343 150 D N 1.776 122.183 120.400 0.012 0.000 2.092 150 D HA -0.003 4.637 4.640 0.000 0.000 0.193 150 D C 0.979 177.294 176.300 0.024 0.000 0.994 150 D CA 1.509 55.519 54.000 0.017 0.000 0.828 150 D CB -0.479 40.330 40.800 0.015 0.000 0.963 150 D HN 0.563 nan 8.370 nan 0.000 0.450 151 A N 0.994 123.828 122.820 0.024 0.000 2.366 151 A HA 0.176 4.496 4.320 0.000 0.000 0.322 151 A C 1.059 178.660 177.584 0.028 0.000 1.397 151 A CA -0.584 51.473 52.037 0.033 0.000 0.984 151 A CB 0.704 19.725 19.000 0.035 0.000 1.149 151 A HN 0.005 nan 8.150 nan 0.000 0.540 152 E N 1.464 121.683 120.200 0.031 0.000 2.118 152 E HA -0.091 4.259 4.350 0.000 0.000 0.195 152 E C -0.080 176.536 176.600 0.025 0.000 0.992 152 E CA 1.491 57.907 56.400 0.026 0.000 0.804 152 E CB -0.030 29.687 29.700 0.027 0.000 0.741 152 E HN 0.622 nan 8.360 nan 0.000 0.458 153 T N 0.709 115.283 114.554 0.034 0.000 3.187 153 T HA 0.156 4.506 4.350 0.000 0.000 0.328 153 T C -0.529 174.190 174.700 0.031 0.000 0.951 153 T CA -0.631 61.486 62.100 0.029 0.000 1.049 153 T CB 1.386 70.274 68.868 0.032 0.000 1.015 153 T HN 0.026 nan 8.240 nan 0.000 0.461 154 S N 3.967 119.675 115.700 0.014 0.000 2.429 154 S HA 0.290 4.760 4.470 0.000 0.000 0.292 154 S C 0.046 174.628 174.600 -0.031 0.000 1.183 154 S CA -0.574 57.628 58.200 0.004 0.000 1.088 154 S CB 0.315 63.511 63.200 -0.006 0.000 1.018 154 S HN 0.659 nan 8.310 nan 0.000 0.511 155 Q N 1.582 121.357 119.800 -0.041 0.000 2.427 155 Q HA 0.711 5.051 4.340 0.000 0.000 0.232 155 Q C -1.070 174.777 176.000 -0.255 0.000 1.018 155 Q CA -1.064 54.625 55.803 -0.189 0.000 0.965 155 Q CB 1.719 30.347 28.738 -0.184 0.000 1.232 155 Q HN 0.768 nan 8.270 nan 0.000 0.510 156 c N 0.707 118.978 118.600 -0.548 0.000 2.599 156 c HA 0.494 5.064 4.570 0.000 0.000 0.354 156 c C -1.842 171.926 174.090 -0.538 0.000 1.092 156 c CA -0.598 55.531 56.329 -0.333 0.000 1.280 156 c CB -0.108 42.324 42.510 -0.131 0.000 1.829 156 c HN 0.919 nan 8.230 nan 0.000 0.454 157 W N 6.015 127.364 121.300 0.081 0.000 1.993 157 W HA 0.513 5.173 4.660 0.000 0.000 0.288 157 W C -0.004 176.316 176.519 -0.332 0.000 0.844 157 W CA -0.578 56.700 57.345 -0.113 0.000 2.039 157 W CB 0.185 29.526 29.460 -0.197 0.000 2.270 157 W HN 0.637 nan 8.180 nan 0.000 0.389 158 F N 0.169 120.190 119.950 0.118 0.000 3.021 158 F HA 0.013 4.540 4.527 0.000 0.000 0.376 158 F C 0.776 176.604 175.800 0.046 0.000 1.075 158 F CA -0.348 57.700 58.000 0.079 0.000 1.073 158 F CB 0.449 39.479 39.000 0.050 0.000 1.243 158 F HN -0.090 nan 8.300 nan 0.000 0.540 159 D N 0.371 120.875 120.400 0.172 0.000 2.554 159 D HA -0.173 4.467 4.640 0.000 0.000 0.178 159 D C -0.440 175.911 176.300 0.086 0.000 1.054 159 D CA 1.776 55.838 54.000 0.104 0.000 1.052 159 D CB -1.184 39.672 40.800 0.093 0.000 1.112 159 D HN 0.255 nan 8.370 nan 0.000 0.448 160 L N -3.418 117.874 121.223 0.116 0.000 2.424 160 L HA 0.732 5.072 4.340 0.000 0.000 0.258 160 L C -2.558 174.332 176.870 0.033 0.000 0.995 160 L CA -2.172 52.701 54.840 0.055 0.000 0.821 160 L CB -0.240 41.841 42.059 0.036 0.000 1.383 160 L HN -0.388 nan 8.230 nan 0.000 0.410 161 P HA -0.073 nan 4.420 nan 0.000 0.264 161 P C 0.139 177.395 177.300 -0.073 0.000 1.156 161 P CA 0.219 63.299 63.100 -0.034 0.000 0.756 161 P CB 0.264 31.940 31.700 -0.039 0.000 0.764 162 c N 3.150 121.713 118.600 -0.061 0.000 2.305 162 c HA 0.088 4.659 4.570 0.000 0.000 0.361 162 c C 1.403 175.435 174.090 -0.096 0.000 1.312 162 c CA 0.183 56.454 56.329 -0.096 0.000 1.705 162 c CB -1.938 40.568 42.510 -0.008 0.000 1.882 162 c HN 0.609 nan 8.230 nan 0.000 0.587 163 E N 0.047 120.192 120.200 -0.092 0.000 3.884 163 E HA 0.438 4.788 4.350 0.000 0.000 0.434 163 E C 1.642 178.191 176.600 -0.086 0.000 0.672 163 E CA 0.324 56.681 56.400 -0.072 0.000 2.669 163 E CB 0.016 29.684 29.700 -0.053 0.000 2.107 163 E HN 0.324 nan 8.360 nan 0.000 0.613 164 G N 0.398 109.159 108.800 -0.065 0.000 2.879 164 G HA2 -0.327 3.633 3.960 0.000 0.000 0.353 164 G HA3 -0.327 3.633 3.960 0.000 0.000 0.353 164 G C 0.609 175.472 174.900 -0.062 0.000 1.182 164 G CA 0.714 45.777 45.100 -0.062 0.000 0.957 164 G HN 1.346 nan 8.290 nan 0.000 0.587 165 G N -0.988 107.763 108.800 -0.081 0.000 2.981 165 G HA2 0.215 4.175 3.960 0.000 0.000 0.686 165 G HA3 0.215 4.175 3.960 0.000 0.000 0.686 165 G C -0.071 174.800 174.900 -0.048 0.000 1.068 165 G CA 0.887 45.942 45.100 -0.074 0.000 0.806 165 G HN 1.998 nan 8.290 nan 0.000 0.568 166 N N 0.119 118.794 118.700 -0.041 0.000 1.952 166 N HA 0.020 4.760 4.740 0.000 0.000 0.231 166 N C 1.067 176.569 175.510 -0.014 0.000 1.378 166 N CA 0.310 53.345 53.050 -0.025 0.000 0.828 166 N CB 0.474 38.947 38.487 -0.024 0.000 1.097 166 N HN 0.732 nan 8.380 nan 0.000 0.476 167 R N 0.000 120.492 120.500 -0.014 0.000 2.786 167 R HA 0.000 4.340 4.340 0.000 0.000 0.208 167 R CA 0.000 56.101 56.100 0.002 0.000 0.921 167 R CB 0.000 30.308 30.300 0.013 0.000 0.687 167 R HN 0.000 nan 8.270 nan 0.000 0.535