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 1n60_1_A DATA FIRST_RESID 3 DATA SEQUENCE KAHIELTING HPVEALVEPR TLLIHFIREQ QNLTGAHIGC DTSHCGACTV DATA SEQUENCE DLDGMSVKSC TMFAVQANGA SITTIEGMAA PDGTLSALQE GFRMMHGLQC DATA SEQUENCE GYCTPGMIMR SHRLLQENPS PTEAEIRFGI GGNLCRCTGY QNIVKAIQYA DATA SEQUENCE AAKINGVPFE E 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.608 176.600 0.013 0.000 0.988 3 K CA 0.000 56.291 56.287 0.007 0.000 0.838 3 K CB 0.000 32.513 32.500 0.022 0.000 1.064 4 A N 2.081 124.905 122.820 0.007 0.000 2.306 4 A HA 0.351 4.671 4.320 -0.000 0.000 0.314 4 A C -0.734 176.884 177.584 0.058 0.000 1.164 4 A CA -0.429 51.619 52.037 0.018 0.000 0.822 4 A CB 0.437 19.422 19.000 -0.024 0.000 1.130 4 A HN 0.729 nan 8.150 nan 0.000 0.496 5 H N 2.921 121.972 119.070 -0.031 0.000 2.620 5 H HA 0.576 5.132 4.556 -0.000 0.000 0.313 5 H C -0.745 174.561 175.328 -0.037 0.000 1.075 5 H CA -0.217 55.816 56.048 -0.024 0.000 1.397 5 H CB 0.580 30.334 29.762 -0.012 0.000 1.446 5 H HN 0.678 nan 8.280 nan 0.000 0.493 6 I N 1.538 121.883 120.570 -0.376 0.000 2.730 6 I HA 0.530 4.700 4.170 -0.000 0.000 0.298 6 I C -1.330 174.547 176.117 -0.400 0.000 1.089 6 I CA -0.954 60.121 61.300 -0.375 0.000 1.041 6 I CB 2.822 40.663 38.000 -0.265 0.000 1.235 6 I HN 0.527 nan 8.210 nan 0.000 0.423 7 E N 5.696 125.721 120.200 -0.292 0.000 2.256 7 E HA 0.746 5.096 4.350 -0.000 0.000 0.268 7 E C -1.173 175.381 176.600 -0.077 0.000 0.877 7 E CA -0.744 55.562 56.400 -0.157 0.000 0.757 7 E CB 3.077 32.694 29.700 -0.139 0.000 1.183 7 E HN 0.718 nan 8.360 nan 0.000 0.418 8 L N -1.558 119.656 121.223 -0.015 0.000 2.630 8 L HA 0.756 5.096 4.340 -0.000 0.000 0.249 8 L C -1.032 175.860 176.870 0.037 0.000 1.130 8 L CA -0.885 53.960 54.840 0.009 0.000 0.987 8 L CB 2.141 44.209 42.059 0.015 0.000 1.575 8 L HN 0.286 nan 8.230 nan 0.000 0.386 9 T N 1.368 115.946 114.554 0.040 0.000 2.879 9 T HA 0.725 5.075 4.350 -0.000 0.000 0.290 9 T C -0.689 174.040 174.700 0.048 0.000 0.993 9 T CA -0.119 62.006 62.100 0.042 0.000 0.975 9 T CB 1.408 70.286 68.868 0.016 0.000 0.981 9 T HN 0.474 nan 8.240 nan 0.000 0.439 10 I N 3.069 123.678 120.570 0.066 0.000 2.447 10 I HA 0.340 4.510 4.170 -0.000 0.000 0.287 10 I C -0.238 175.909 176.117 0.051 0.000 1.023 10 I CA -0.976 60.358 61.300 0.057 0.000 1.083 10 I CB 1.597 39.640 38.000 0.072 0.000 1.245 10 I HN 0.595 nan 8.210 nan 0.000 0.434 11 N N 4.828 123.526 118.700 -0.003 0.000 2.721 11 N HA -0.205 4.535 4.740 -0.000 0.000 0.249 11 N C 0.931 176.305 175.510 -0.226 0.000 1.072 11 N CA 1.365 54.383 53.050 -0.054 0.000 0.710 11 N CB -0.998 37.500 38.487 0.020 0.000 0.993 11 N HN 1.202 nan 8.380 nan 0.000 0.547 12 G N -1.703 106.984 108.800 -0.187 0.000 2.179 12 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.260 12 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.260 12 G C -0.170 174.546 174.900 -0.307 0.000 0.977 12 G CA 0.784 45.724 45.100 -0.267 0.000 0.641 12 G HN 0.769 nan 8.290 nan 0.000 0.533 13 H N 0.767 119.838 119.070 0.001 0.000 2.469 13 H HA 0.510 5.066 4.556 -0.000 0.000 0.342 13 H C -2.418 172.917 175.328 0.011 0.000 1.115 13 H CA -2.112 53.938 56.048 0.004 0.000 1.204 13 H CB 1.720 31.482 29.762 -0.001 0.000 1.492 13 H HN 0.091 nan 8.280 nan 0.000 0.499 14 P HA 0.009 nan 4.420 nan 0.000 0.268 14 P C -0.856 176.499 177.300 0.092 0.000 1.205 14 P CA -0.014 63.139 63.100 0.089 0.000 0.771 14 P CB 0.769 32.510 31.700 0.068 0.000 0.858 15 V N 2.706 122.670 119.914 0.083 0.000 2.638 15 V HA 0.428 4.548 4.120 -0.000 0.000 0.306 15 V C -0.206 175.939 176.094 0.085 0.000 1.052 15 V CA -0.482 61.877 62.300 0.097 0.000 0.885 15 V CB 1.919 33.826 31.823 0.140 0.000 0.999 15 V HN 0.514 nan 8.190 nan 0.000 0.424 16 E N 2.778 123.034 120.200 0.093 0.000 2.272 16 E HA 0.839 5.189 4.350 -0.000 0.000 0.269 16 E C -0.926 175.749 176.600 0.126 0.000 0.877 16 E CA -0.419 56.026 56.400 0.075 0.000 0.755 16 E CB 2.181 31.943 29.700 0.103 0.000 1.192 16 E HN 0.982 nan 8.360 nan 0.000 0.422 17 A N 3.832 126.716 122.820 0.108 0.000 2.599 17 A HA 0.624 4.944 4.320 -0.000 0.000 0.290 17 A C -1.860 175.795 177.584 0.119 0.000 1.101 17 A CA -0.737 51.398 52.037 0.163 0.000 0.674 17 A CB 1.143 20.344 19.000 0.335 0.000 1.277 17 A HN 0.559 nan 8.150 nan 0.000 0.419 18 L N 1.194 122.495 121.223 0.131 0.000 2.333 18 L HA 0.723 5.063 4.340 -0.000 0.000 0.280 18 L C -0.571 176.341 176.870 0.070 0.000 1.004 18 L CA -0.999 53.897 54.840 0.093 0.000 0.820 18 L CB 1.694 43.808 42.059 0.092 0.000 1.247 18 L HN 0.759 nan 8.230 nan 0.000 0.416 19 V N -1.004 118.918 119.914 0.013 0.000 3.007 19 V HA 0.562 4.682 4.120 -0.000 0.000 0.311 19 V C -0.472 175.620 176.094 -0.003 0.000 1.120 19 V CA -0.978 61.325 62.300 0.006 0.000 0.980 19 V CB 2.174 33.935 31.823 -0.104 0.000 1.033 19 V HN 0.564 nan 8.190 nan 0.000 0.429 20 E N 2.892 123.100 120.200 0.015 0.000 2.366 20 E HA 0.279 4.629 4.350 -0.000 0.000 0.266 20 E C -1.928 174.649 176.600 -0.037 0.000 1.051 20 E CA -1.806 54.589 56.400 -0.008 0.000 0.884 20 E CB 1.649 31.354 29.700 0.007 0.000 1.006 20 E HN 0.533 nan 8.360 nan 0.000 0.417 21 P HA -0.173 nan 4.420 nan 0.000 0.216 21 P C 1.053 178.186 177.300 -0.278 0.000 1.150 21 P CA 1.586 64.583 63.100 -0.173 0.000 0.837 21 P CB 0.141 31.717 31.700 -0.207 0.000 0.786 22 R N -1.566 118.808 120.500 -0.211 0.000 2.323 22 R HA 0.091 4.431 4.340 -0.000 0.000 0.198 22 R C 0.062 176.498 176.300 0.226 0.000 0.988 22 R CA 0.426 56.423 56.100 -0.172 0.000 1.041 22 R CB -1.245 29.009 30.300 -0.076 0.000 0.926 22 R HN -0.047 nan 8.270 nan 0.000 0.476 23 T N 2.596 117.268 114.554 0.195 0.000 2.817 23 T HA 0.154 4.504 4.350 -0.000 0.000 0.295 23 T C 0.251 175.176 174.700 0.375 0.000 0.958 23 T CA -0.161 62.100 62.100 0.269 0.000 1.157 23 T CB 0.610 69.594 68.868 0.194 0.000 0.898 23 T HN 0.138 nan 8.240 nan 0.000 0.536 24 L N 3.866 125.301 121.223 0.352 0.000 2.461 24 L HA 0.101 4.441 4.340 -0.000 0.000 0.272 24 L C 1.791 178.735 176.870 0.124 0.000 1.197 24 L CA -0.600 54.330 54.840 0.150 0.000 0.836 24 L CB 0.214 42.279 42.059 0.010 0.000 1.105 24 L HN 0.549 nan 8.230 nan 0.000 0.477 25 L N 3.178 124.424 121.223 0.039 0.000 2.079 25 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 25 L C 2.007 178.931 176.870 0.089 0.000 1.081 25 L CA 1.722 56.615 54.840 0.089 0.000 0.752 25 L CB -0.486 41.591 42.059 0.029 0.000 0.896 25 L HN 0.671 nan 8.230 nan 0.000 0.433 26 I N -0.676 119.861 120.570 -0.054 0.000 2.208 26 I HA -0.324 3.846 4.170 -0.000 0.000 0.245 26 I C 2.301 178.379 176.117 -0.064 0.000 1.097 26 I CA 1.871 63.101 61.300 -0.117 0.000 1.363 26 I CB -0.470 37.386 38.000 -0.240 0.000 1.051 26 I HN 0.461 nan 8.210 nan 0.000 0.413 27 H N -1.734 117.388 119.070 0.087 0.000 2.395 27 H HA -0.110 4.446 4.556 -0.000 0.000 0.299 27 H C 1.891 177.293 175.328 0.123 0.000 1.070 27 H CA 1.528 57.631 56.048 0.090 0.000 1.356 27 H CB -0.237 29.584 29.762 0.098 0.000 1.401 27 H HN 0.394 nan 8.280 nan 0.000 0.524 28 F N 1.346 121.373 119.950 0.129 0.000 2.126 28 F HA -0.192 4.335 4.527 -0.000 0.000 0.299 28 F C 1.967 177.795 175.800 0.046 0.000 1.096 28 F CA 1.292 59.339 58.000 0.078 0.000 1.255 28 F CB -0.428 38.608 39.000 0.060 0.000 0.997 28 F HN 0.049 nan 8.300 nan 0.000 0.479 29 I N -0.027 120.526 120.570 -0.029 0.000 2.202 29 I HA -0.279 3.891 4.170 -0.000 0.000 0.242 29 I C 2.578 178.601 176.117 -0.156 0.000 1.091 29 I CA 1.453 62.652 61.300 -0.167 0.000 1.368 29 I CB -0.410 37.567 38.000 -0.039 0.000 1.058 29 I HN 0.074 nan 8.210 nan 0.000 0.410 30 R N 0.156 120.623 120.500 -0.054 0.000 2.062 30 R HA -0.070 4.270 4.340 -0.000 0.000 0.226 30 R C 2.146 178.436 176.300 -0.018 0.000 1.125 30 R CA 0.937 57.024 56.100 -0.023 0.000 0.966 30 R CB -0.065 30.261 30.300 0.043 0.000 0.861 30 R HN 0.292 nan 8.270 nan 0.000 0.433 31 E N 0.346 120.555 120.200 0.015 0.000 2.190 31 E HA -0.060 4.290 4.350 -0.000 0.000 0.191 31 E C 1.846 178.429 176.600 -0.028 0.000 0.978 31 E CA 0.909 57.320 56.400 0.018 0.000 0.839 31 E CB 0.317 30.055 29.700 0.064 0.000 0.787 31 E HN 0.424 nan 8.360 nan 0.000 0.473 32 Q N -0.204 119.537 119.800 -0.098 0.000 2.387 32 Q HA 0.074 4.414 4.340 -0.000 0.000 0.212 32 Q C 1.816 177.666 176.000 -0.250 0.000 0.925 32 Q CA 0.411 56.126 55.803 -0.146 0.000 0.901 32 Q CB 0.384 29.058 28.738 -0.107 0.000 1.020 32 Q HN 0.040 nan 8.270 nan 0.000 0.545 33 Q N 0.463 120.021 119.800 -0.405 0.000 2.392 33 Q HA 0.078 4.418 4.340 -0.000 0.000 0.203 33 Q C -0.253 175.636 176.000 -0.184 0.000 0.917 33 Q CA 0.267 55.869 55.803 -0.334 0.000 0.939 33 Q CB 0.191 28.658 28.738 -0.451 0.000 1.063 33 Q HN 0.439 nan 8.270 nan 0.000 0.516 34 N N 0.236 118.851 118.700 -0.142 0.000 2.725 34 N HA -0.184 4.556 4.740 -0.000 0.000 0.249 34 N C -0.909 174.553 175.510 -0.080 0.000 1.103 34 N CA -0.043 52.956 53.050 -0.085 0.000 0.707 34 N CB -1.242 37.205 38.487 -0.067 0.000 1.043 34 N HN 0.183 nan 8.380 nan 0.000 0.553 35 L N 1.447 122.610 121.223 -0.100 0.000 2.397 35 L HA 0.180 4.519 4.340 -0.000 0.000 0.263 35 L C 1.443 178.259 176.870 -0.090 0.000 1.136 35 L CA -0.166 54.619 54.840 -0.092 0.000 1.019 35 L CB 0.201 42.200 42.059 -0.101 0.000 1.352 35 L HN 0.192 nan 8.230 nan 0.000 0.420 36 T N -3.594 110.920 114.554 -0.067 0.000 3.219 36 T HA 0.038 4.388 4.350 -0.000 0.000 0.249 36 T C 1.725 176.359 174.700 -0.110 0.000 1.099 36 T CA 0.315 62.388 62.100 -0.045 0.000 0.988 36 T CB 0.457 69.334 68.868 0.015 0.000 0.999 36 T HN 0.554 nan 8.240 nan 0.000 0.550 37 G N 1.848 110.534 108.800 -0.189 0.000 2.404 37 G HA2 0.236 4.196 3.960 -0.000 0.000 0.215 37 G HA3 0.236 4.196 3.960 -0.000 0.000 0.215 37 G C 0.850 175.329 174.900 -0.701 0.000 1.174 37 G CA 0.129 45.020 45.100 -0.348 0.000 0.780 37 G HN 0.841 nan 8.290 nan 0.000 0.537 38 A N 0.025 122.576 122.820 -0.448 0.000 2.531 38 A HA 0.497 4.817 4.320 -0.000 0.000 0.236 38 A C -0.278 177.031 177.584 -0.459 0.000 1.062 38 A CA 0.125 51.906 52.037 -0.426 0.000 0.760 38 A CB -0.082 18.787 19.000 -0.219 0.000 0.995 38 A HN 0.624 nan 8.150 nan 0.000 0.501 39 H N -0.291 118.628 119.070 -0.252 0.000 2.834 39 H HA 0.605 5.161 4.556 -0.000 0.000 0.369 39 H C -0.968 174.256 175.328 -0.174 0.000 1.174 39 H CA -0.888 54.965 56.048 -0.324 0.000 1.165 39 H CB 1.813 31.030 29.762 -0.909 0.000 1.820 39 H HN 0.550 nan 8.280 nan 0.000 0.558 40 I N 1.142 121.777 120.570 0.110 0.000 2.339 40 I HA 0.248 4.418 4.170 -0.000 0.000 0.290 40 I C 0.713 176.967 176.117 0.228 0.000 0.994 40 I CA 0.039 61.407 61.300 0.114 0.000 1.191 40 I CB 1.647 39.707 38.000 0.100 0.000 1.343 40 I HN 0.884 nan 8.210 nan 0.000 0.458 41 G N 4.826 113.736 108.800 0.183 0.000 3.079 41 G HA2 0.270 4.230 3.960 -0.000 0.000 0.233 41 G HA3 0.270 4.230 3.960 -0.000 0.000 0.233 41 G C 0.080 175.055 174.900 0.125 0.000 1.062 41 G CA 0.231 45.455 45.100 0.206 0.000 0.809 41 G HN 0.711 nan 8.290 nan 0.000 0.535 42 C N -0.920 118.440 119.300 0.100 0.000 3.295 42 C HA 0.688 5.148 4.460 -0.000 0.000 0.341 42 C C -0.699 174.335 174.990 0.073 0.000 1.418 42 C CA -0.127 58.944 59.018 0.089 0.000 1.240 42 C CB 1.650 29.457 27.740 0.112 0.000 1.562 42 C HN 0.167 nan 8.230 nan 0.000 0.457 43 D N -0.704 119.742 120.400 0.077 0.000 2.513 43 D HA 0.167 4.807 4.640 -0.000 0.000 0.222 43 D C 0.939 177.277 176.300 0.063 0.000 1.210 43 D CA 0.788 54.825 54.000 0.062 0.000 0.825 43 D CB -0.181 40.656 40.800 0.061 0.000 1.037 43 D HN 0.912 nan 8.370 nan 0.000 0.506 44 T N -3.985 110.627 114.554 0.096 0.000 3.111 44 T HA 0.290 4.640 4.350 -0.000 0.000 0.284 44 T C 0.479 175.149 174.700 -0.051 0.000 0.983 44 T CA 0.109 62.270 62.100 0.102 0.000 0.900 44 T CB -0.072 68.963 68.868 0.278 0.000 1.132 44 T HN -0.068 nan 8.240 nan 0.000 0.531 45 S N 0.441 116.107 115.700 -0.058 0.000 3.450 45 S HA -0.196 4.274 4.470 -0.000 0.000 0.288 45 S C 0.630 175.090 174.600 -0.234 0.000 1.256 45 S CA 1.154 59.262 58.200 -0.152 0.000 0.910 45 S CB -2.099 60.990 63.200 -0.184 0.000 1.090 45 S HN 0.861 nan 8.310 nan 0.000 0.630 46 H N -0.134 118.933 119.070 -0.005 0.000 2.451 46 H HA 0.114 4.670 4.556 -0.000 0.000 0.294 46 H C 2.445 177.777 175.328 0.007 0.000 1.028 46 H CA 1.438 57.485 56.048 -0.001 0.000 1.349 46 H CB -0.137 29.630 29.762 0.008 0.000 1.444 46 H HN 0.784 nan 8.280 nan 0.000 0.538 47 C N -0.515 118.866 119.300 0.136 0.000 2.464 47 C HA 0.367 4.827 4.460 -0.000 0.000 0.278 47 C C 2.307 177.340 174.990 0.072 0.000 1.375 47 C CA 0.424 59.508 59.018 0.111 0.000 1.761 47 C CB -0.601 27.208 27.740 0.115 0.000 1.944 47 C HN 0.711 nan 8.230 nan 0.000 0.509 48 G N 0.543 109.363 108.800 0.033 0.000 2.168 48 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.263 48 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.263 48 G C 1.216 176.115 174.900 -0.001 0.000 0.977 48 G CA 0.808 45.912 45.100 0.007 0.000 0.659 48 G HN 1.492 nan 8.290 nan 0.000 0.533 49 A N -0.266 122.561 122.820 0.012 0.000 2.121 49 A HA 0.137 4.457 4.320 -0.000 0.000 0.218 49 A C 2.483 180.017 177.584 -0.083 0.000 1.154 49 A CA 2.305 54.330 52.037 -0.020 0.000 0.679 49 A CB -0.822 18.186 19.000 0.012 0.000 0.795 49 A HN 1.786 nan 8.150 nan 0.000 0.458 50 C N -1.956 117.303 119.300 -0.068 0.000 2.693 50 C HA 0.328 4.788 4.460 -0.000 0.000 0.286 50 C C 0.846 175.782 174.990 -0.089 0.000 1.277 50 C CA -0.454 58.508 59.018 -0.094 0.000 1.705 50 C CB -2.162 25.527 27.740 -0.085 0.000 1.879 50 C HN 0.317 nan 8.230 nan 0.000 0.607 51 T N 2.940 117.448 114.554 -0.077 0.000 2.867 51 T HA 0.409 4.759 4.350 -0.000 0.000 0.297 51 T C 0.334 174.993 174.700 -0.068 0.000 0.989 51 T CA 0.660 62.722 62.100 -0.063 0.000 1.159 51 T CB 0.649 69.489 68.868 -0.046 0.000 0.928 51 T HN 0.783 nan 8.240 nan 0.000 0.538 52 V N 0.530 120.413 119.914 -0.051 0.000 3.126 52 V HA 0.721 4.841 4.120 -0.000 0.000 0.314 52 V C -0.726 175.360 176.094 -0.013 0.000 1.138 52 V CA -1.383 60.892 62.300 -0.041 0.000 1.034 52 V CB 2.313 34.113 31.823 -0.038 0.000 1.075 52 V HN 0.637 nan 8.190 nan 0.000 0.442 53 D N 1.153 121.556 120.400 0.006 0.000 2.274 53 D HA 0.615 5.255 4.640 -0.000 0.000 0.239 53 D C -0.924 175.389 176.300 0.022 0.000 1.104 53 D CA -0.017 54.006 54.000 0.038 0.000 0.840 53 D CB 1.377 42.247 40.800 0.116 0.000 1.100 53 D HN 0.854 nan 8.370 nan 0.000 0.477 54 L N 3.591 124.822 121.223 0.013 0.000 2.441 54 L HA 0.316 4.656 4.340 -0.000 0.000 0.270 54 L C -0.921 175.951 176.870 0.003 0.000 0.973 54 L CA -0.611 54.233 54.840 0.007 0.000 0.842 54 L CB 1.357 43.415 42.059 -0.001 0.000 1.239 54 L HN 0.379 nan 8.230 nan 0.000 0.406 55 D N 4.550 124.952 120.400 0.005 0.000 2.692 55 D HA -0.206 4.434 4.640 -0.000 0.000 0.233 55 D C 1.088 177.387 176.300 -0.003 0.000 1.172 55 D CA 1.715 55.715 54.000 0.000 0.000 0.636 55 D CB -0.816 39.983 40.800 -0.003 0.000 1.028 55 D HN 1.161 nan 8.370 nan 0.000 0.419 56 G N -1.287 107.513 108.800 -0.000 0.000 2.143 56 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.248 56 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.248 56 G C 0.292 175.184 174.900 -0.014 0.000 0.991 56 G CA 0.682 45.775 45.100 -0.011 0.000 0.689 56 G HN 0.469 nan 8.290 nan 0.000 0.522 57 M N 0.331 119.927 119.600 -0.007 0.000 2.530 57 M HA 0.509 4.989 4.480 -0.000 0.000 0.307 57 M C -0.121 176.175 176.300 -0.006 0.000 1.161 57 M CA -0.657 54.637 55.300 -0.010 0.000 0.903 57 M CB 2.357 34.950 32.600 -0.013 0.000 1.711 57 M HN -0.002 nan 8.290 nan 0.000 0.451 58 S N 1.801 117.495 115.700 -0.010 0.000 2.465 58 S HA 0.515 4.985 4.470 -0.000 0.000 0.279 58 S C -0.465 174.120 174.600 -0.024 0.000 1.201 58 S CA -0.688 57.505 58.200 -0.011 0.000 1.053 58 S CB 0.453 63.646 63.200 -0.012 0.000 0.953 58 S HN 0.430 nan 8.310 nan 0.000 0.488 59 V N 4.480 124.377 119.914 -0.028 0.000 2.604 59 V HA 0.338 4.458 4.120 -0.000 0.000 0.305 59 V C -0.148 175.915 176.094 -0.052 0.000 1.043 59 V CA -1.016 61.260 62.300 -0.041 0.000 0.888 59 V CB 1.984 33.785 31.823 -0.037 0.000 0.995 59 V HN 0.714 nan 8.190 nan 0.000 0.429 60 K N 2.334 122.696 120.400 -0.064 0.000 2.262 60 K HA 0.140 4.460 4.320 -0.000 0.000 0.288 60 K C 1.207 177.752 176.600 -0.091 0.000 1.090 60 K CA 0.157 56.399 56.287 -0.075 0.000 0.918 60 K CB 0.639 33.091 32.500 -0.081 0.000 1.139 60 K HN 0.871 nan 8.250 nan 0.000 0.462 61 S N 0.520 116.168 115.700 -0.087 0.000 2.547 61 S HA -0.117 4.353 4.470 -0.000 0.000 0.235 61 S C 1.844 176.365 174.600 -0.132 0.000 0.980 61 S CA 0.592 58.737 58.200 -0.092 0.000 0.941 61 S CB -0.643 62.518 63.200 -0.066 0.000 0.763 61 S HN 0.807 nan 8.310 nan 0.000 0.532 62 C N 0.281 119.496 119.300 -0.141 0.000 2.576 62 C HA 0.333 4.793 4.460 -0.000 0.000 0.267 62 C C 1.330 176.204 174.990 -0.192 0.000 1.364 62 C CA -0.024 58.892 59.018 -0.171 0.000 1.723 62 C CB -1.837 25.824 27.740 -0.132 0.000 1.778 62 C HN 0.468 nan 8.230 nan 0.000 0.572 63 T N 1.006 115.442 114.554 -0.197 0.000 3.355 63 T HA 0.423 4.773 4.350 -0.000 0.000 0.276 63 T C -0.455 174.078 174.700 -0.279 0.000 1.003 63 T CA 0.176 62.139 62.100 -0.229 0.000 0.943 63 T CB -0.242 68.531 68.868 -0.158 0.000 1.158 63 T HN 0.675 nan 8.240 nan 0.000 0.513 64 M N 1.093 120.485 119.600 -0.347 0.000 2.413 64 M HA 0.556 5.036 4.480 -0.000 0.000 0.287 64 M C -1.837 174.230 176.300 -0.388 0.000 1.186 64 M CA -0.776 54.336 55.300 -0.314 0.000 0.927 64 M CB 1.662 34.179 32.600 -0.138 0.000 1.715 64 M HN -0.027 nan 8.290 nan 0.000 0.478 65 F N 1.904 121.843 119.950 -0.018 0.000 2.375 65 F HA 0.519 5.046 4.527 -0.000 0.000 0.333 65 F C 1.376 177.146 175.800 -0.051 0.000 1.104 65 F CA 0.302 58.290 58.000 -0.020 0.000 1.149 65 F CB 1.096 40.083 39.000 -0.021 0.000 1.190 65 F HN 0.805 nan 8.300 nan 0.000 0.533 66 A N 1.724 124.614 122.820 0.118 0.000 1.948 66 A HA -0.166 4.154 4.320 -0.000 0.000 0.220 66 A C 2.177 179.684 177.584 -0.129 0.000 1.177 66 A CA 2.266 54.247 52.037 -0.092 0.000 0.636 66 A CB -1.326 17.484 19.000 -0.315 0.000 0.815 66 A HN 0.770 nan 8.150 nan 0.000 0.449 67 V N -2.396 117.490 119.914 -0.047 0.000 2.594 67 V HA -0.314 3.806 4.120 -0.000 0.000 0.253 67 V C 1.999 178.077 176.094 -0.026 0.000 1.069 67 V CA 2.229 64.492 62.300 -0.063 0.000 1.082 67 V CB -1.300 30.494 31.823 -0.049 0.000 0.680 67 V HN 0.639 nan 8.190 nan 0.000 0.469 68 Q N 0.888 120.708 119.800 0.034 0.000 2.364 68 Q HA 0.145 4.485 4.340 -0.000 0.000 0.207 68 Q C 2.075 178.070 176.000 -0.008 0.000 0.970 68 Q CA 1.318 57.138 55.803 0.028 0.000 0.888 68 Q CB -0.261 28.513 28.738 0.060 0.000 0.951 68 Q HN 0.791 nan 8.270 nan 0.000 0.469 69 A N 0.779 123.580 122.820 -0.032 0.000 2.379 69 A HA 0.034 4.354 4.320 -0.000 0.000 0.236 69 A C 0.317 177.868 177.584 -0.056 0.000 1.272 69 A CA -0.422 51.593 52.037 -0.036 0.000 0.886 69 A CB -0.107 18.876 19.000 -0.027 0.000 0.962 69 A HN 0.151 nan 8.150 nan 0.000 0.504 70 N N 0.634 119.289 118.700 -0.074 0.000 2.412 70 N HA 0.264 5.004 4.740 -0.000 0.000 0.258 70 N C 1.309 176.786 175.510 -0.054 0.000 1.236 70 N CA 1.700 54.699 53.050 -0.086 0.000 0.882 70 N CB 0.260 38.693 38.487 -0.090 0.000 1.066 70 N HN 0.619 nan 8.380 nan 0.000 0.465 71 G N 1.082 109.852 108.800 -0.051 0.000 2.179 71 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.260 71 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.260 71 G C 0.296 175.187 174.900 -0.016 0.000 0.977 71 G CA 0.571 45.653 45.100 -0.030 0.000 0.641 71 G HN 0.962 nan 8.290 nan 0.000 0.533 72 A N -0.337 122.475 122.820 -0.013 0.000 2.287 72 A HA 0.803 5.123 4.320 -0.000 0.000 0.273 72 A C 0.669 178.256 177.584 0.006 0.000 1.091 72 A CA 0.882 52.917 52.037 -0.003 0.000 0.817 72 A CB 1.090 20.089 19.000 -0.002 0.000 1.069 72 A HN 1.505 nan 8.150 nan 0.000 0.492 73 S N 0.149 115.853 115.700 0.007 0.000 2.456 73 S HA 0.634 5.104 4.470 -0.000 0.000 0.316 73 S C -0.703 173.906 174.600 0.013 0.000 1.089 73 S CA -0.494 57.712 58.200 0.010 0.000 1.101 73 S CB -0.259 62.944 63.200 0.004 0.000 0.995 73 S HN 0.451 nan 8.310 nan 0.000 0.468 74 I N 3.747 124.328 120.570 0.019 0.000 2.530 74 I HA 0.394 4.564 4.170 -0.000 0.000 0.297 74 I C -0.277 175.842 176.117 0.005 0.000 1.011 74 I CA -0.605 60.705 61.300 0.018 0.000 1.107 74 I CB 2.543 40.563 38.000 0.033 0.000 1.285 74 I HN 0.459 nan 8.210 nan 0.000 0.436 75 T N 3.059 117.610 114.554 -0.004 0.000 2.792 75 T HA 0.471 4.821 4.350 -0.000 0.000 0.280 75 T C 0.015 174.683 174.700 -0.053 0.000 0.990 75 T CA -0.669 61.412 62.100 -0.033 0.000 0.960 75 T CB 1.510 70.355 68.868 -0.039 0.000 0.939 75 T HN 0.754 nan 8.240 nan 0.000 0.439 76 T N -0.132 114.381 114.554 -0.068 0.000 2.919 76 T HA 0.520 4.870 4.350 -0.000 0.000 0.282 76 T C 1.329 175.957 174.700 -0.120 0.000 1.020 76 T CA -0.835 61.210 62.100 -0.092 0.000 0.994 76 T CB 0.793 69.610 68.868 -0.085 0.000 1.180 76 T HN 0.214 nan 8.240 nan 0.000 0.566 77 I N 0.830 121.315 120.570 -0.142 0.000 2.361 77 I HA -0.037 4.133 4.170 -0.000 0.000 0.251 77 I C 2.067 178.109 176.117 -0.125 0.000 1.133 77 I CA 1.513 62.720 61.300 -0.155 0.000 1.413 77 I CB -0.817 37.075 38.000 -0.179 0.000 1.073 77 I HN 0.774 nan 8.210 nan 0.000 0.424 78 E N 0.082 120.221 120.200 -0.102 0.000 2.265 78 E HA -0.069 4.281 4.350 -0.000 0.000 0.196 78 E C 2.058 178.624 176.600 -0.057 0.000 0.996 78 E CA 1.036 57.394 56.400 -0.070 0.000 0.832 78 E CB -0.544 29.123 29.700 -0.055 0.000 0.756 78 E HN 0.570 nan 8.360 nan 0.000 0.491 79 G N -0.537 108.219 108.800 -0.073 0.000 3.042 79 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.212 79 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.212 79 G C 1.151 175.988 174.900 -0.105 0.000 1.166 79 G CA -0.115 44.942 45.100 -0.072 0.000 0.767 79 G HN 0.052 nan 8.290 nan 0.000 0.546 80 M N 0.899 120.424 119.600 -0.124 0.000 2.357 80 M HA 0.262 4.742 4.480 -0.000 0.000 0.266 80 M C 1.664 177.910 176.300 -0.090 0.000 1.095 80 M CA 0.084 55.294 55.300 -0.151 0.000 1.156 80 M CB -0.552 31.940 32.600 -0.180 0.000 1.365 80 M HN 0.187 nan 8.290 nan 0.000 0.447 81 A N 0.973 123.756 122.820 -0.062 0.000 2.386 81 A HA 0.566 4.886 4.320 -0.000 0.000 0.248 81 A C 0.406 177.976 177.584 -0.024 0.000 1.082 81 A CA -0.107 51.910 52.037 -0.034 0.000 0.789 81 A CB 0.054 19.039 19.000 -0.025 0.000 1.025 81 A HN 0.411 nan 8.150 nan 0.000 0.490 82 A N 2.359 125.173 122.820 -0.010 0.000 2.366 82 A HA 0.545 4.865 4.320 -0.000 0.000 0.249 82 A C -1.000 176.584 177.584 -0.001 0.000 1.084 82 A CA -0.918 51.116 52.037 -0.005 0.000 0.794 82 A CB -0.314 18.688 19.000 0.004 0.000 1.034 82 A HN 0.644 nan 8.150 nan 0.000 0.491 83 P HA -0.171 nan 4.420 nan 0.000 0.218 83 P C 0.481 177.786 177.300 0.009 0.000 1.148 83 P CA 1.653 64.759 63.100 0.009 0.000 0.822 83 P CB -0.190 31.516 31.700 0.011 0.000 0.784 84 D N -1.311 119.094 120.400 0.008 0.000 2.378 84 D HA 0.033 4.673 4.640 -0.000 0.000 0.227 84 D C 1.501 177.807 176.300 0.009 0.000 1.012 84 D CA 0.910 54.915 54.000 0.009 0.000 0.905 84 D CB -0.875 39.931 40.800 0.010 0.000 0.895 84 D HN 0.310 nan 8.370 nan 0.000 0.532 85 G N -0.192 108.613 108.800 0.007 0.000 2.234 85 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.235 85 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.235 85 G C 0.536 175.441 174.900 0.009 0.000 0.997 85 G CA 0.325 45.429 45.100 0.007 0.000 0.623 85 G HN 0.839 nan 8.290 nan 0.000 0.514 86 T N 0.768 115.329 114.554 0.012 0.000 2.916 86 T HA 0.593 4.943 4.350 -0.000 0.000 0.303 86 T C 0.804 175.514 174.700 0.017 0.000 1.025 86 T CA -0.417 61.694 62.100 0.018 0.000 1.142 86 T CB 1.308 70.190 68.868 0.024 0.000 0.947 86 T HN 0.565 nan 8.240 nan 0.000 0.544 87 L N 3.265 124.502 121.223 0.024 0.000 2.436 87 L HA 0.306 4.646 4.340 -0.000 0.000 0.265 87 L C 1.482 178.373 176.870 0.035 0.000 1.168 87 L CA -0.882 53.971 54.840 0.022 0.000 0.815 87 L CB 0.644 42.721 42.059 0.028 0.000 1.109 87 L HN 1.012 nan 8.230 nan 0.000 0.462 88 S N 1.328 117.041 115.700 0.023 0.000 2.596 88 S HA 0.188 4.658 4.470 -0.000 0.000 0.260 88 S C 1.132 175.786 174.600 0.090 0.000 1.336 88 S CA -0.113 58.111 58.200 0.040 0.000 0.993 88 S CB 1.235 64.440 63.200 0.008 0.000 0.923 88 S HN 0.701 nan 8.310 nan 0.000 0.567 89 A N 1.014 123.904 122.820 0.116 0.000 1.908 89 A HA -0.005 4.314 4.320 -0.000 0.000 0.218 89 A C 2.229 179.954 177.584 0.235 0.000 1.181 89 A CA 1.534 53.680 52.037 0.181 0.000 0.627 89 A CB -1.121 17.967 19.000 0.148 0.000 0.818 89 A HN 0.822 nan 8.150 nan 0.000 0.445 90 L N -1.025 120.316 121.223 0.196 0.000 2.027 90 L HA -0.250 4.090 4.340 -0.000 0.000 0.206 90 L C 2.941 179.950 176.870 0.232 0.000 1.074 90 L CA 1.647 56.639 54.840 0.253 0.000 0.745 90 L CB -0.528 41.632 42.059 0.170 0.000 0.898 90 L HN 0.477 nan 8.230 nan 0.000 0.433 91 Q N -0.479 119.373 119.800 0.086 0.000 2.096 91 Q HA -0.288 4.052 4.340 -0.000 0.000 0.204 91 Q C 2.138 178.200 176.000 0.104 0.000 0.982 91 Q CA 1.914 57.743 55.803 0.044 0.000 0.850 91 Q CB -0.155 28.578 28.738 -0.009 0.000 0.901 91 Q HN 0.468 nan 8.270 nan 0.000 0.422 92 E N -0.108 120.156 120.200 0.107 0.000 2.077 92 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 92 E C 2.013 178.567 176.600 -0.076 0.000 0.989 92 E CA 1.097 57.536 56.400 0.065 0.000 0.800 92 E CB -0.179 29.610 29.700 0.150 0.000 0.746 92 E HN 0.417 nan 8.360 nan 0.000 0.452 93 G N 0.057 108.853 108.800 -0.007 0.000 2.422 93 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.218 93 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.218 93 G C 1.226 176.032 174.900 -0.157 0.000 1.146 93 G CA 0.511 45.441 45.100 -0.284 0.000 0.769 93 G HN 0.224 nan 8.290 nan 0.000 0.547 94 F N 0.683 120.577 119.950 -0.094 0.000 2.126 94 F HA 0.010 4.537 4.527 -0.000 0.000 0.299 94 F C 2.732 178.495 175.800 -0.062 0.000 1.096 94 F CA 1.590 59.556 58.000 -0.057 0.000 1.255 94 F CB -0.206 38.782 39.000 -0.021 0.000 0.997 94 F HN 0.065 nan 8.300 nan 0.000 0.479 95 R N -0.463 120.090 120.500 0.089 0.000 2.062 95 R HA -0.129 4.211 4.340 -0.000 0.000 0.229 95 R C 2.217 178.490 176.300 -0.046 0.000 1.128 95 R CA 1.222 57.344 56.100 0.036 0.000 0.960 95 R CB -0.158 30.155 30.300 0.023 0.000 0.855 95 R HN 0.076 nan 8.270 nan 0.000 0.432 96 M N -0.131 119.362 119.600 -0.179 0.000 2.159 96 M HA -0.100 4.380 4.480 -0.000 0.000 0.263 96 M C 1.528 177.728 176.300 -0.167 0.000 1.063 96 M CA 1.409 56.569 55.300 -0.235 0.000 1.110 96 M CB -0.257 32.007 32.600 -0.560 0.000 1.374 96 M HN 0.232 nan 8.290 nan 0.000 0.411 97 M N -1.774 117.717 119.600 -0.182 0.000 2.383 97 M HA 0.074 4.554 4.480 -0.000 0.000 0.247 97 M C -0.019 176.274 176.300 -0.011 0.000 1.117 97 M CA 0.163 55.399 55.300 -0.108 0.000 0.995 97 M CB -1.335 31.166 32.600 -0.164 0.000 1.480 97 M HN 0.360 nan 8.290 nan 0.000 0.485 98 H N 0.509 119.515 119.070 -0.106 0.000 2.756 98 H HA -0.136 4.420 4.556 -0.000 0.000 0.315 98 H C 0.946 176.226 175.328 -0.081 0.000 1.210 98 H CA 0.621 56.629 56.048 -0.067 0.000 1.150 98 H CB -1.683 28.049 29.762 -0.050 0.000 1.463 98 H HN 0.497 nan 8.280 nan 0.000 0.427 99 G N 0.417 109.107 108.800 -0.184 0.000 3.181 99 G HA2 0.406 4.366 3.960 -0.000 0.000 0.219 99 G HA3 0.406 4.366 3.960 -0.000 0.000 0.219 99 G C 0.473 175.341 174.900 -0.053 0.000 1.182 99 G CA 0.341 45.271 45.100 -0.284 0.000 0.791 99 G HN 0.659 nan 8.290 nan 0.000 0.537 100 L N -5.029 116.163 121.223 -0.053 0.000 2.540 100 L HA 0.718 5.058 4.340 -0.000 0.000 0.256 100 L C -0.198 176.651 176.870 -0.034 0.000 1.001 100 L CA -1.092 53.762 54.840 0.024 0.000 0.843 100 L CB 1.474 43.623 42.059 0.150 0.000 1.436 100 L HN -0.061 nan 8.230 nan 0.000 0.410 101 Q N 0.481 120.281 119.800 0.001 0.000 2.125 101 Q HA 0.105 4.445 4.340 -0.000 0.000 0.164 101 Q C 1.722 177.757 176.000 0.058 0.000 0.559 101 Q CA 0.712 56.542 55.803 0.046 0.000 0.782 101 Q CB 0.362 29.103 28.738 0.005 0.000 1.078 101 Q HN 0.959 nan 8.270 nan 0.000 0.431 102 C N 0.225 119.551 119.300 0.042 0.000 2.448 102 C HA 0.385 4.845 4.460 -0.000 0.000 0.280 102 C C 1.719 176.764 174.990 0.093 0.000 1.398 102 C CA 0.477 59.526 59.018 0.051 0.000 1.774 102 C CB -1.074 26.680 27.740 0.025 0.000 1.888 102 C HN 0.872 nan 8.230 nan 0.000 0.519 103 G N -0.850 108.014 108.800 0.108 0.000 2.179 103 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.260 103 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.260 103 G C 0.377 175.391 174.900 0.190 0.000 0.977 103 G CA 0.657 45.834 45.100 0.128 0.000 0.641 103 G HN 0.643 nan 8.290 nan 0.000 0.533 104 Y N 0.695 121.025 120.300 0.049 0.000 2.337 104 Y HA 0.025 4.575 4.550 -0.000 0.000 0.293 104 Y C 2.965 178.990 175.900 0.208 0.000 1.123 104 Y CA 2.173 60.310 58.100 0.061 0.000 1.201 104 Y CB -0.263 38.143 38.460 -0.089 0.000 1.011 104 Y HN 0.775 nan 8.280 nan 0.000 0.545 105 C N -1.997 117.410 119.300 0.177 0.000 2.618 105 C HA 0.110 4.570 4.460 -0.000 0.000 0.264 105 C C 2.241 177.250 174.990 0.031 0.000 1.334 105 C CA 0.618 59.694 59.018 0.097 0.000 1.731 105 C CB -1.366 26.440 27.740 0.110 0.000 1.852 105 C HN 0.422 nan 8.230 nan 0.000 0.566 106 T N 2.764 117.331 114.554 0.022 0.000 2.737 106 T HA -0.042 4.308 4.350 -0.000 0.000 0.265 106 T C -0.336 174.247 174.700 -0.196 0.000 1.038 106 T CA 2.149 64.203 62.100 -0.077 0.000 1.144 106 T CB -1.279 67.560 68.868 -0.048 0.000 0.866 106 T HN 0.411 nan 8.240 nan 0.000 0.434 107 P HA -0.060 nan 4.420 nan 0.000 0.215 107 P C 1.737 178.917 177.300 -0.200 0.000 1.157 107 P CA 1.228 64.185 63.100 -0.239 0.000 0.868 107 P CB -0.440 31.060 31.700 -0.333 0.000 0.788 108 G N -1.368 107.337 108.800 -0.159 0.000 2.448 108 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.218 108 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.218 108 G C 1.483 176.346 174.900 -0.062 0.000 1.135 108 G CA 0.659 45.697 45.100 -0.103 0.000 0.784 108 G HN 0.164 nan 8.290 nan 0.000 0.543 109 M N 0.441 120.007 119.600 -0.057 0.000 2.132 109 M HA 0.198 4.678 4.480 -0.000 0.000 0.263 109 M C 2.289 178.550 176.300 -0.065 0.000 1.065 109 M CA 1.191 56.497 55.300 0.010 0.000 1.122 109 M CB -0.281 32.385 32.600 0.110 0.000 1.365 109 M HN 0.198 nan 8.290 nan 0.000 0.411 110 I N -0.863 119.536 120.570 -0.286 0.000 2.252 110 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 110 I C 1.979 178.032 176.117 -0.106 0.000 1.102 110 I CA 0.815 61.927 61.300 -0.314 0.000 1.385 110 I CB -0.380 37.333 38.000 -0.479 0.000 1.064 110 I HN 0.299 nan 8.210 nan 0.000 0.414 111 M N 0.055 119.595 119.600 -0.099 0.000 2.175 111 M HA -0.162 4.318 4.480 -0.000 0.000 0.264 111 M C 2.339 178.665 176.300 0.042 0.000 1.063 111 M CA 1.545 56.826 55.300 -0.032 0.000 1.119 111 M CB -1.328 31.234 32.600 -0.063 0.000 1.377 111 M HN 0.116 nan 8.290 nan 0.000 0.415 112 R N 0.570 121.082 120.500 0.020 0.000 2.073 112 R HA -0.030 4.310 4.340 -0.000 0.000 0.234 112 R C 2.117 178.457 176.300 0.067 0.000 1.134 112 R CA 2.267 58.388 56.100 0.036 0.000 0.952 112 R CB -0.888 29.429 30.300 0.028 0.000 0.850 112 R HN 0.273 nan 8.270 nan 0.000 0.433 113 S N -0.202 115.555 115.700 0.095 0.000 2.399 113 S HA -0.181 4.289 4.470 -0.000 0.000 0.231 113 S C 1.626 176.307 174.600 0.136 0.000 1.022 113 S CA 1.409 59.689 58.200 0.133 0.000 0.983 113 S CB -0.602 62.724 63.200 0.209 0.000 0.803 113 S HN 0.621 nan 8.310 nan 0.000 0.480 114 H N 1.818 120.902 119.070 0.024 0.000 2.319 114 H HA -0.061 4.495 4.556 -0.000 0.000 0.299 114 H C 2.280 177.618 175.328 0.016 0.000 1.092 114 H CA 2.144 58.202 56.048 0.016 0.000 1.302 114 H CB -0.121 29.634 29.762 -0.010 0.000 1.373 114 H HN 0.104 nan 8.280 nan 0.000 0.497 115 R N 0.175 120.642 120.500 -0.055 0.000 2.090 115 R HA -0.026 4.314 4.340 -0.000 0.000 0.228 115 R C 2.324 178.585 176.300 -0.064 0.000 1.110 115 R CA 1.169 57.198 56.100 -0.119 0.000 0.973 115 R CB -1.074 29.204 30.300 -0.037 0.000 0.869 115 R HN 0.453 nan 8.270 nan 0.000 0.440 116 L N 0.346 121.566 121.223 -0.006 0.000 2.043 116 L HA -0.093 4.247 4.340 -0.000 0.000 0.212 116 L C 1.748 178.624 176.870 0.011 0.000 1.075 116 L CA 1.849 56.700 54.840 0.018 0.000 0.752 116 L CB -0.456 41.634 42.059 0.052 0.000 0.891 116 L HN 0.292 nan 8.230 nan 0.000 0.432 117 L N -1.323 119.904 121.223 0.007 0.000 2.478 117 L HA -0.094 4.246 4.340 -0.000 0.000 0.223 117 L C 2.415 179.264 176.870 -0.034 0.000 1.140 117 L CA 0.504 55.349 54.840 0.007 0.000 0.842 117 L CB -0.376 41.706 42.059 0.038 0.000 0.953 117 L HN 0.437 nan 8.230 nan 0.000 0.452 118 Q N -0.099 119.651 119.800 -0.083 0.000 2.163 118 Q HA -0.143 4.197 4.340 -0.000 0.000 0.198 118 Q C 1.881 177.848 176.000 -0.055 0.000 0.954 118 Q CA 0.969 56.717 55.803 -0.091 0.000 0.851 118 Q CB 0.125 28.768 28.738 -0.159 0.000 0.928 118 Q HN 0.520 nan 8.270 nan 0.000 0.459 119 E N 0.832 121.007 120.200 -0.041 0.000 2.077 119 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 119 E C 0.551 177.145 176.600 -0.011 0.000 0.989 119 E CA 0.749 57.138 56.400 -0.019 0.000 0.800 119 E CB 0.141 29.840 29.700 -0.001 0.000 0.746 119 E HN 0.040 nan 8.360 nan 0.000 0.452 120 N N -0.869 117.827 118.700 -0.006 0.000 2.653 120 N HA 0.119 4.859 4.740 -0.000 0.000 0.261 120 N C -2.578 172.928 175.510 -0.006 0.000 1.216 120 N CA -1.720 51.328 53.050 -0.004 0.000 0.784 120 N CB 1.227 39.727 38.487 0.020 0.000 1.327 120 N HN -0.264 nan 8.380 nan 0.000 0.539 121 P HA 0.018 nan 4.420 nan 0.000 0.226 121 P C -0.117 177.167 177.300 -0.025 0.000 1.153 121 P CA 0.856 63.943 63.100 -0.022 0.000 0.777 121 P CB 0.467 32.145 31.700 -0.037 0.000 0.794 122 S N -0.385 115.277 115.700 -0.063 0.000 2.128 122 S HA 0.324 4.794 4.470 -0.000 0.000 0.157 122 S C -2.755 171.822 174.600 -0.038 0.000 1.650 122 S CA -1.578 56.557 58.200 -0.109 0.000 1.269 122 S CB -0.080 62.925 63.200 -0.326 0.000 1.227 122 S HN -0.110 nan 8.310 nan 0.000 0.405 123 P HA 0.260 nan 4.420 nan 0.000 0.282 123 P C 0.324 177.823 177.300 0.330 0.000 1.249 123 P CA -0.149 63.053 63.100 0.169 0.000 0.806 123 P CB 0.842 32.618 31.700 0.128 0.000 0.984 124 T N -1.909 112.829 114.554 0.306 0.000 2.726 124 T HA 0.039 4.389 4.350 -0.000 0.000 0.294 124 T C 1.292 176.055 174.700 0.105 0.000 1.013 124 T CA -0.231 62.002 62.100 0.221 0.000 0.996 124 T CB 0.555 69.515 68.868 0.153 0.000 1.016 124 T HN 0.556 nan 8.240 nan 0.000 0.529 125 E N 0.509 120.727 120.200 0.030 0.000 2.058 125 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 125 E C 2.314 178.940 176.600 0.044 0.000 0.997 125 E CA 1.215 57.630 56.400 0.025 0.000 0.801 125 E CB -0.659 29.036 29.700 -0.009 0.000 0.746 125 E HN 0.793 nan 8.360 nan 0.000 0.450 126 A N 0.922 123.766 122.820 0.040 0.000 1.933 126 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 126 A C 1.920 179.557 177.584 0.089 0.000 1.175 126 A CA 1.672 53.737 52.037 0.047 0.000 0.628 126 A CB -0.507 18.504 19.000 0.018 0.000 0.814 126 A HN 0.368 nan 8.150 nan 0.000 0.444 127 E N -0.325 119.929 120.200 0.091 0.000 2.106 127 E HA -0.130 4.220 4.350 -0.000 0.000 0.192 127 E C 1.821 178.512 176.600 0.152 0.000 0.984 127 E CA 1.104 57.581 56.400 0.128 0.000 0.806 127 E CB -0.270 29.494 29.700 0.107 0.000 0.750 127 E HN 0.716 nan 8.360 nan 0.000 0.458 128 I N 0.751 121.391 120.570 0.116 0.000 2.179 128 I HA -0.280 3.890 4.170 -0.000 0.000 0.242 128 I C 2.494 178.660 176.117 0.082 0.000 1.088 128 I CA 1.190 62.550 61.300 0.099 0.000 1.357 128 I CB -0.213 37.838 38.000 0.085 0.000 1.051 128 I HN 0.019 nan 8.210 nan 0.000 0.409 129 R N 0.005 120.548 120.500 0.071 0.000 2.073 129 R HA -0.195 4.145 4.340 -0.000 0.000 0.234 129 R C 2.365 178.685 176.300 0.033 0.000 1.134 129 R CA 1.758 57.870 56.100 0.021 0.000 0.952 129 R CB -0.559 29.745 30.300 0.008 0.000 0.850 129 R HN 0.244 nan 8.270 nan 0.000 0.433 130 F N 0.917 120.848 119.950 -0.032 0.000 2.171 130 F HA -0.057 4.470 4.527 0.000 0.000 0.300 130 F C 2.126 177.917 175.800 -0.016 0.000 1.090 130 F CA 1.700 59.684 58.000 -0.027 0.000 1.293 130 F CB -0.492 38.499 39.000 -0.014 0.000 1.013 130 F HN 0.009 nan 8.300 nan 0.000 0.486 131 G N 0.571 109.411 108.800 0.067 0.000 2.509 131 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.218 131 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.218 131 G C 1.322 176.191 174.900 -0.052 0.000 1.124 131 G CA 0.895 46.000 45.100 0.010 0.000 0.776 131 G HN 0.612 nan 8.290 nan 0.000 0.547 132 I N -2.291 118.247 120.570 -0.055 0.000 3.877 132 I HA 0.466 4.636 4.170 -0.000 0.000 0.332 132 I C 1.728 177.783 176.117 -0.103 0.000 1.525 132 I CA -0.045 61.232 61.300 -0.040 0.000 1.146 132 I CB 0.475 38.500 38.000 0.041 0.000 1.137 132 I HN -0.088 nan 8.210 nan 0.000 0.424 133 G N 1.435 110.113 108.800 -0.204 0.000 2.498 133 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.219 133 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.219 133 G C 1.360 176.176 174.900 -0.141 0.000 1.119 133 G CA 0.683 45.650 45.100 -0.222 0.000 0.766 133 G HN 0.580 nan 8.290 nan 0.000 0.552 134 G N -0.397 108.333 108.800 -0.116 0.000 2.985 134 G HA2 0.093 4.053 3.960 -0.000 0.000 0.209 134 G HA3 0.093 4.053 3.960 -0.000 0.000 0.209 134 G C 0.410 175.307 174.900 -0.004 0.000 1.165 134 G CA -0.436 44.627 45.100 -0.061 0.000 0.776 134 G HN 0.341 nan 8.290 nan 0.000 0.541 135 N N 0.564 119.277 118.700 0.023 0.000 2.442 135 N HA 0.380 5.120 4.740 -0.000 0.000 0.274 135 N C -1.011 174.603 175.510 0.173 0.000 1.002 135 N CA -0.337 52.765 53.050 0.085 0.000 0.910 135 N CB 2.337 40.882 38.487 0.096 0.000 1.244 135 N HN -0.022 nan 8.380 nan 0.000 0.492 136 L N 1.254 122.585 121.223 0.180 0.000 2.334 136 L HA 0.504 4.844 4.340 -0.000 0.000 0.277 136 L C 0.078 177.064 176.870 0.193 0.000 1.075 136 L CA -0.670 54.319 54.840 0.248 0.000 0.804 136 L CB 1.578 43.738 42.059 0.168 0.000 1.174 136 L HN 0.485 nan 8.230 nan 0.000 0.438 137 C N 3.053 122.421 119.300 0.114 0.000 2.482 137 C HA 0.438 4.898 4.460 -0.000 0.000 0.317 137 C C 1.273 176.159 174.990 -0.174 0.000 1.197 137 C CA -0.627 58.329 59.018 -0.104 0.000 1.432 137 C CB 1.589 29.145 27.740 -0.306 0.000 2.062 137 C HN 0.873 nan 8.230 nan 0.000 0.471 138 R N 2.315 122.762 120.500 -0.088 0.000 2.210 138 R HA 0.070 4.410 4.340 -0.000 0.000 0.203 138 R C 1.489 177.723 176.300 -0.110 0.000 1.010 138 R CA 1.009 57.061 56.100 -0.080 0.000 1.008 138 R CB -0.354 29.925 30.300 -0.035 0.000 0.923 138 R HN 0.880 nan 8.270 nan 0.000 0.469 139 C N -0.633 118.592 119.300 -0.124 0.000 2.525 139 C HA 0.065 4.525 4.460 -0.000 0.000 0.291 139 C C 2.433 177.332 174.990 -0.151 0.000 1.351 139 C CA 0.915 59.869 59.018 -0.107 0.000 1.771 139 C CB -0.301 27.394 27.740 -0.075 0.000 2.177 139 C HN 0.540 nan 8.230 nan 0.000 0.510 140 T N -2.614 111.800 114.554 -0.233 0.000 3.014 140 T HA 0.319 4.668 4.350 -0.000 0.000 0.250 140 T C 1.619 176.183 174.700 -0.228 0.000 1.060 140 T CA 1.186 63.141 62.100 -0.241 0.000 1.040 140 T CB -0.128 68.583 68.868 -0.263 0.000 0.971 140 T HN 0.846 nan 8.240 nan 0.000 0.497 141 G N 1.042 109.657 108.800 -0.308 0.000 2.168 141 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.257 141 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.257 141 G C 0.575 175.447 174.900 -0.047 0.000 0.997 141 G CA 0.584 45.579 45.100 -0.176 0.000 0.708 141 G HN 0.652 nan 8.290 nan 0.000 0.520 142 Y N -2.958 117.325 120.300 -0.029 0.000 4.138 142 Y HA -0.415 4.135 4.550 0.000 0.000 0.347 142 Y C 2.121 177.991 175.900 -0.050 0.000 1.116 142 Y CA 2.660 60.741 58.100 -0.030 0.000 2.132 142 Y CB -1.753 36.702 38.460 -0.008 0.000 0.967 142 Y HN 0.578 nan 8.280 nan 0.000 0.470 143 Q N 0.612 120.460 119.800 0.078 0.000 2.096 143 Q HA -0.218 4.122 4.340 -0.000 0.000 0.204 143 Q C 1.586 177.573 176.000 -0.022 0.000 0.982 143 Q CA 2.168 57.990 55.803 0.032 0.000 0.850 143 Q CB -0.144 28.605 28.738 0.019 0.000 0.901 143 Q HN 0.624 nan 8.270 nan 0.000 0.422 144 N N -0.083 118.574 118.700 -0.072 0.000 2.409 144 N HA -0.021 4.719 4.740 -0.000 0.000 0.179 144 N C 1.557 176.938 175.510 -0.215 0.000 1.032 144 N CA 0.758 53.733 53.050 -0.125 0.000 0.898 144 N CB -0.026 38.368 38.487 -0.156 0.000 0.971 144 N HN 0.350 nan 8.380 nan 0.000 0.441 145 I N -0.004 120.446 120.570 -0.200 0.000 2.226 145 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 145 I C 1.887 177.886 176.117 -0.198 0.000 1.100 145 I CA 0.748 61.869 61.300 -0.298 0.000 1.374 145 I CB -0.241 37.725 38.000 -0.058 0.000 1.057 145 I HN -0.083 nan 8.210 nan 0.000 0.413 146 V N 1.087 120.967 119.914 -0.056 0.000 2.287 146 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 146 V C 2.452 178.525 176.094 -0.035 0.000 1.053 146 V CA 1.896 64.188 62.300 -0.014 0.000 1.027 146 V CB -0.734 31.100 31.823 0.018 0.000 0.646 146 V HN 0.394 nan 8.190 nan 0.000 0.447 147 K N 0.181 120.547 120.400 -0.056 0.000 2.063 147 K HA -0.180 4.140 4.320 -0.000 0.000 0.208 147 K C 2.326 178.904 176.600 -0.037 0.000 1.048 147 K CA 1.542 57.810 56.287 -0.031 0.000 0.928 147 K CB -0.478 32.000 32.500 -0.036 0.000 0.713 147 K HN 0.487 nan 8.250 nan 0.000 0.442 148 A N 1.532 124.239 122.820 -0.188 0.000 1.908 148 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 148 A C 2.131 179.702 177.584 -0.021 0.000 1.181 148 A CA 1.426 53.312 52.037 -0.250 0.000 0.627 148 A CB -0.596 17.895 19.000 -0.848 0.000 0.818 148 A HN 0.194 nan 8.150 nan 0.000 0.445 149 I N -0.736 119.820 120.570 -0.025 0.000 2.252 149 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 149 I C 2.776 178.974 176.117 0.135 0.000 1.102 149 I CA 1.382 62.753 61.300 0.119 0.000 1.385 149 I CB -0.437 37.634 38.000 0.118 0.000 1.064 149 I HN 0.431 nan 8.210 nan 0.000 0.414 150 Q N -0.184 119.680 119.800 0.107 0.000 2.096 150 Q HA -0.275 4.065 4.340 -0.000 0.000 0.204 150 Q C 2.196 178.280 176.000 0.140 0.000 0.982 150 Q CA 2.095 57.968 55.803 0.116 0.000 0.850 150 Q CB -0.397 28.390 28.738 0.081 0.000 0.901 150 Q HN 0.531 nan 8.270 nan 0.000 0.422 151 Y N 0.888 121.206 120.300 0.030 0.000 2.128 151 Y HA -0.286 4.264 4.550 -0.000 0.000 0.284 151 Y C 2.197 178.131 175.900 0.058 0.000 1.154 151 Y CA 1.566 59.688 58.100 0.037 0.000 1.149 151 Y CB -0.434 38.039 38.460 0.023 0.000 0.976 151 Y HN 0.088 nan 8.280 nan 0.000 0.505 152 A N 0.546 123.565 122.820 0.332 0.000 1.877 152 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 152 A C 2.444 180.090 177.584 0.103 0.000 1.186 152 A CA 1.932 54.117 52.037 0.247 0.000 0.620 152 A CB -1.571 17.593 19.000 0.274 0.000 0.822 152 A HN 0.635 nan 8.150 nan 0.000 0.443 153 A N -0.059 122.821 122.820 0.101 0.000 1.908 153 A HA 0.103 4.423 4.320 -0.000 0.000 0.218 153 A C 2.509 180.107 177.584 0.023 0.000 1.181 153 A CA 2.293 54.370 52.037 0.067 0.000 0.627 153 A CB -1.057 17.997 19.000 0.090 0.000 0.818 153 A HN 1.107 nan 8.150 nan 0.000 0.445 154 A N -0.795 122.024 122.820 -0.001 0.000 1.933 154 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 154 A C 2.149 179.675 177.584 -0.096 0.000 1.175 154 A CA 1.708 53.719 52.037 -0.043 0.000 0.628 154 A CB -0.331 18.626 19.000 -0.071 0.000 0.814 154 A HN 0.379 nan 8.150 nan 0.000 0.444 155 K N -0.294 120.013 120.400 -0.154 0.000 2.025 155 K HA -0.031 4.289 4.320 -0.000 0.000 0.207 155 K C 1.878 178.448 176.600 -0.049 0.000 1.049 155 K CA 1.387 57.588 56.287 -0.143 0.000 0.933 155 K CB -0.473 31.929 32.500 -0.163 0.000 0.714 155 K HN 0.583 nan 8.250 nan 0.000 0.438 156 I N 1.808 122.371 120.570 -0.013 0.000 2.226 156 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 156 I C 1.497 177.610 176.117 -0.006 0.000 1.100 156 I CA 1.110 62.413 61.300 0.006 0.000 1.374 156 I CB -0.231 37.785 38.000 0.026 0.000 1.057 156 I HN 0.124 nan 8.210 nan 0.000 0.413 157 N N 0.649 119.342 118.700 -0.013 0.000 2.446 157 N HA 0.007 4.747 4.740 -0.000 0.000 0.179 157 N C 1.474 176.972 175.510 -0.020 0.000 1.054 157 N CA 1.092 54.132 53.050 -0.017 0.000 0.905 157 N CB 0.187 38.663 38.487 -0.019 0.000 0.973 157 N HN 0.444 nan 8.380 nan 0.000 0.448 158 G N -0.000 108.785 108.800 -0.025 0.000 2.148 158 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.254 158 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.254 158 G C -0.229 174.659 174.900 -0.021 0.000 0.981 158 G CA 0.660 45.745 45.100 -0.025 0.000 0.670 158 G HN 0.422 nan 8.290 nan 0.000 0.528 159 V N 0.783 120.687 119.914 -0.016 0.000 3.000 159 V HA 0.717 4.837 4.120 -0.000 0.000 0.300 159 V C -2.325 173.781 176.094 0.021 0.000 1.251 159 V CA -1.187 61.114 62.300 0.001 0.000 0.972 159 V CB 2.649 34.475 31.823 0.005 0.000 1.065 159 V HN 0.132 nan 8.190 nan 0.000 0.431 160 P HA 0.347 nan 4.420 nan 0.000 0.276 160 P C -0.508 176.894 177.300 0.170 0.000 1.252 160 P CA 0.015 63.156 63.100 0.069 0.000 0.802 160 P CB 1.413 33.134 31.700 0.036 0.000 1.035 161 F N 0.289 120.233 119.950 -0.010 0.000 2.223 161 F HA 0.350 4.877 4.527 -0.000 0.000 0.229 161 F C 0.590 176.390 175.800 0.000 0.000 1.066 161 F CA 0.321 58.319 58.000 -0.004 0.000 1.199 161 F CB -0.412 38.588 39.000 -0.001 0.000 1.539 161 F HN 0.235 nan 8.300 nan 0.000 0.554 162 E N 0.705 120.653 120.200 -0.421 0.000 2.280 162 E HA 0.313 4.663 4.350 -0.000 0.000 0.261 162 E C -0.808 175.690 176.600 -0.172 0.000 1.088 162 E CA -0.539 55.591 56.400 -0.450 0.000 0.915 162 E CB 1.211 30.578 29.700 -0.555 0.000 1.141 162 E HN 0.377 nan 8.360 nan 0.000 0.433 163 E N 0.000 120.119 120.200 -0.134 0.000 2.725 163 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 163 E CA 0.000 56.362 56.400 -0.062 0.000 0.976 163 E CB 0.000 29.673 29.700 -0.045 0.000 0.812 163 E HN 0.000 nan 8.360 nan 0.000 0.440