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_D 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 AAKINGVP 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 0.000 176.607 176.600 0.012 0.000 0.988 3 K CA 0.000 56.290 56.287 0.005 0.000 0.838 3 K CB 0.000 32.513 32.500 0.021 0.000 1.064 4 A N 1.374 124.193 122.820 -0.000 0.000 2.306 4 A HA 0.439 4.759 4.320 -0.000 0.000 0.314 4 A C -1.033 176.573 177.584 0.037 0.000 1.164 4 A CA -0.191 51.852 52.037 0.009 0.000 0.822 4 A CB 0.363 19.345 19.000 -0.031 0.000 1.130 4 A HN 0.725 nan 8.150 nan 0.000 0.496 5 H N 1.745 120.798 119.070 -0.029 0.000 2.562 5 H HA 0.583 5.139 4.556 -0.000 0.000 0.314 5 H C -0.256 175.050 175.328 -0.036 0.000 1.079 5 H CA -0.245 55.790 56.048 -0.023 0.000 1.349 5 H CB 0.462 30.218 29.762 -0.009 0.000 1.432 5 H HN 0.642 nan 8.280 nan 0.000 0.479 6 I N 1.161 121.412 120.570 -0.531 0.000 2.740 6 I HA 0.609 4.779 4.170 -0.000 0.000 0.303 6 I C -1.080 174.747 176.117 -0.483 0.000 1.044 6 I CA -0.932 60.127 61.300 -0.402 0.000 1.064 6 I CB 2.608 40.424 38.000 -0.307 0.000 1.249 6 I HN 0.535 nan 8.210 nan 0.000 0.433 7 E N 5.680 125.733 120.200 -0.245 0.000 2.275 7 E HA 0.714 5.064 4.350 -0.000 0.000 0.270 7 E C -1.261 175.304 176.600 -0.058 0.000 0.882 7 E CA -0.716 55.606 56.400 -0.129 0.000 0.758 7 E CB 2.980 32.650 29.700 -0.050 0.000 1.195 7 E HN 0.716 nan 8.360 nan 0.000 0.419 8 L N -1.566 119.649 121.223 -0.014 0.000 2.828 8 L HA 0.746 5.086 4.340 -0.000 0.000 0.264 8 L C -0.957 175.935 176.870 0.036 0.000 1.106 8 L CA -0.934 53.911 54.840 0.008 0.000 0.955 8 L CB 2.140 44.203 42.059 0.007 0.000 1.558 8 L HN 0.247 nan 8.230 nan 0.000 0.386 9 T N 1.429 116.004 114.554 0.034 0.000 2.824 9 T HA 0.752 5.102 4.350 -0.000 0.000 0.282 9 T C -0.616 174.107 174.700 0.039 0.000 0.993 9 T CA -0.179 61.942 62.100 0.034 0.000 0.967 9 T CB 1.448 70.321 68.868 0.009 0.000 0.960 9 T HN 0.458 nan 8.240 nan 0.000 0.441 10 I N 2.667 123.268 120.570 0.052 0.000 2.478 10 I HA 0.330 4.500 4.170 -0.000 0.000 0.287 10 I C 0.015 176.149 176.117 0.029 0.000 1.042 10 I CA -0.922 60.405 61.300 0.045 0.000 1.067 10 I CB 1.670 39.711 38.000 0.069 0.000 1.233 10 I HN 0.787 nan 8.210 nan 0.000 0.431 11 N N 4.343 123.028 118.700 -0.026 0.000 2.721 11 N HA -0.227 4.513 4.740 -0.000 0.000 0.249 11 N C 0.936 176.278 175.510 -0.280 0.000 1.072 11 N CA 0.647 53.646 53.050 -0.085 0.000 0.710 11 N CB -0.648 37.839 38.487 -0.001 0.000 0.993 11 N HN 1.190 nan 8.380 nan 0.000 0.547 12 G N -1.361 107.297 108.800 -0.236 0.000 2.179 12 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.260 12 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.260 12 G C -0.221 174.443 174.900 -0.393 0.000 0.977 12 G CA 0.545 45.453 45.100 -0.321 0.000 0.641 12 G HN 0.653 nan 8.290 nan 0.000 0.533 13 H N 0.808 119.878 119.070 0.000 0.000 2.457 13 H HA 0.447 5.003 4.556 -0.000 0.000 0.335 13 H C -2.449 172.886 175.328 0.012 0.000 1.115 13 H CA -1.963 54.088 56.048 0.004 0.000 1.219 13 H CB 1.683 31.445 29.762 -0.001 0.000 1.471 13 H HN 0.094 nan 8.280 nan 0.000 0.491 14 P HA 0.048 nan 4.420 nan 0.000 0.268 14 P C -0.422 176.935 177.300 0.095 0.000 1.205 14 P CA -0.117 63.037 63.100 0.089 0.000 0.771 14 P CB 0.810 32.553 31.700 0.071 0.000 0.858 15 V N 3.425 123.389 119.914 0.084 0.000 2.709 15 V HA 0.392 4.512 4.120 -0.000 0.000 0.308 15 V C -0.160 175.976 176.094 0.071 0.000 1.062 15 V CA -0.535 61.823 62.300 0.096 0.000 0.901 15 V CB 2.066 33.975 31.823 0.143 0.000 1.003 15 V HN 0.518 nan 8.190 nan 0.000 0.425 16 E N 2.820 123.065 120.200 0.076 0.000 2.292 16 E HA 0.866 5.216 4.350 -0.000 0.000 0.272 16 E C -0.736 175.903 176.600 0.064 0.000 0.881 16 E CA -0.728 55.683 56.400 0.018 0.000 0.754 16 E CB 2.716 32.487 29.700 0.117 0.000 1.201 16 E HN 0.892 nan 8.360 nan 0.000 0.425 17 A N 2.429 125.220 122.820 -0.049 0.000 2.599 17 A HA 0.667 4.987 4.320 -0.000 0.000 0.290 17 A C -1.771 175.827 177.584 0.023 0.000 1.101 17 A CA -0.740 51.348 52.037 0.085 0.000 0.674 17 A CB 1.171 20.342 19.000 0.284 0.000 1.277 17 A HN 0.501 nan 8.150 nan 0.000 0.419 18 L N 1.325 122.613 121.223 0.108 0.000 2.313 18 L HA 0.693 5.033 4.340 -0.000 0.000 0.283 18 L C -0.528 176.377 176.870 0.058 0.000 1.013 18 L CA -0.972 53.921 54.840 0.088 0.000 0.816 18 L CB 1.651 43.776 42.059 0.110 0.000 1.236 18 L HN 0.737 nan 8.230 nan 0.000 0.419 19 V N -0.469 119.446 119.914 0.001 0.000 2.876 19 V HA 0.509 4.629 4.120 -0.000 0.000 0.312 19 V C -0.313 175.774 176.094 -0.011 0.000 1.085 19 V CA -0.996 61.302 62.300 -0.002 0.000 0.945 19 V CB 1.908 33.668 31.823 -0.105 0.000 1.017 19 V HN 0.690 nan 8.190 nan 0.000 0.428 20 E N 3.506 123.709 120.200 0.006 0.000 2.384 20 E HA 0.173 4.523 4.350 -0.000 0.000 0.266 20 E C -1.830 174.738 176.600 -0.053 0.000 1.012 20 E CA -1.258 55.131 56.400 -0.018 0.000 0.901 20 E CB 1.276 30.974 29.700 -0.004 0.000 0.967 20 E HN 0.576 nan 8.360 nan 0.000 0.435 21 P HA -0.215 nan 4.420 nan 0.000 0.217 21 P C 0.980 178.090 177.300 -0.318 0.000 1.148 21 P CA 1.444 64.428 63.100 -0.193 0.000 0.828 21 P CB 0.090 31.657 31.700 -0.222 0.000 0.783 22 R N -1.706 118.651 120.500 -0.238 0.000 2.307 22 R HA 0.085 4.425 4.340 -0.000 0.000 0.199 22 R C 0.157 176.560 176.300 0.172 0.000 1.000 22 R CA 0.462 56.442 56.100 -0.199 0.000 1.023 22 R CB -1.317 28.941 30.300 -0.070 0.000 0.908 22 R HN -0.046 nan 8.270 nan 0.000 0.473 23 T N 2.618 117.264 114.554 0.153 0.000 2.817 23 T HA 0.152 4.502 4.350 -0.000 0.000 0.295 23 T C 0.209 175.116 174.700 0.345 0.000 0.958 23 T CA -0.116 62.129 62.100 0.240 0.000 1.157 23 T CB 0.574 69.551 68.868 0.181 0.000 0.898 23 T HN 0.134 nan 8.240 nan 0.000 0.536 24 L N 3.980 125.408 121.223 0.342 0.000 2.439 24 L HA 0.128 4.468 4.340 -0.000 0.000 0.269 24 L C 1.778 178.731 176.870 0.138 0.000 1.179 24 L CA -0.624 54.321 54.840 0.175 0.000 0.828 24 L CB 0.286 42.371 42.059 0.044 0.000 1.106 24 L HN 0.550 nan 8.230 nan 0.000 0.467 25 L N 3.296 124.555 121.223 0.059 0.000 2.043 25 L HA -0.229 4.111 4.340 -0.000 0.000 0.212 25 L C 2.005 178.933 176.870 0.096 0.000 1.075 25 L CA 1.804 56.703 54.840 0.098 0.000 0.752 25 L CB -0.462 41.616 42.059 0.032 0.000 0.891 25 L HN 0.679 nan 8.230 nan 0.000 0.432 26 I N -0.815 119.731 120.570 -0.040 0.000 2.286 26 I HA -0.293 3.877 4.170 -0.000 0.000 0.248 26 I C 2.283 178.370 176.117 -0.049 0.000 1.115 26 I CA 1.748 62.990 61.300 -0.097 0.000 1.392 26 I CB -0.492 37.377 38.000 -0.218 0.000 1.065 26 I HN 0.455 nan 8.210 nan 0.000 0.418 27 H N -1.599 117.524 119.070 0.089 0.000 2.395 27 H HA -0.129 4.427 4.556 -0.000 0.000 0.299 27 H C 1.914 177.307 175.328 0.109 0.000 1.070 27 H CA 1.631 57.732 56.048 0.088 0.000 1.356 27 H CB -0.272 29.547 29.762 0.096 0.000 1.401 27 H HN 0.387 nan 8.280 nan 0.000 0.524 28 F N 1.454 121.483 119.950 0.132 0.000 2.095 28 F HA -0.218 4.309 4.527 -0.000 0.000 0.298 28 F C 2.032 177.859 175.800 0.045 0.000 1.104 28 F CA 1.392 59.437 58.000 0.075 0.000 1.232 28 F CB -0.472 38.560 39.000 0.055 0.000 0.987 28 F HN 0.043 nan 8.300 nan 0.000 0.475 29 I N -0.006 120.531 120.570 -0.055 0.000 2.179 29 I HA -0.303 3.867 4.170 -0.000 0.000 0.242 29 I C 2.585 178.613 176.117 -0.149 0.000 1.088 29 I CA 1.593 62.800 61.300 -0.155 0.000 1.357 29 I CB -0.464 37.519 38.000 -0.029 0.000 1.051 29 I HN 0.102 nan 8.210 nan 0.000 0.409 30 R N 0.112 120.579 120.500 -0.055 0.000 2.075 30 R HA -0.068 4.272 4.340 -0.000 0.000 0.226 30 R C 2.222 178.506 176.300 -0.026 0.000 1.114 30 R CA 0.910 56.995 56.100 -0.024 0.000 0.972 30 R CB -0.037 30.291 30.300 0.046 0.000 0.869 30 R HN 0.339 nan 8.270 nan 0.000 0.437 31 E N 0.544 120.740 120.200 -0.006 0.000 2.075 31 E HA -0.076 4.274 4.350 -0.000 0.000 0.190 31 E C 1.995 178.558 176.600 -0.062 0.000 0.969 31 E CA 0.979 57.375 56.400 -0.007 0.000 0.815 31 E CB 0.108 29.831 29.700 0.038 0.000 0.776 31 E HN 0.387 nan 8.360 nan 0.000 0.457 32 Q N 0.093 119.810 119.800 -0.138 0.000 2.165 32 Q HA 0.012 4.352 4.340 -0.000 0.000 0.197 32 Q C 1.898 177.733 176.000 -0.276 0.000 0.952 32 Q CA 0.642 56.330 55.803 -0.192 0.000 0.848 32 Q CB 0.294 28.907 28.738 -0.209 0.000 0.931 32 Q HN 0.082 nan 8.270 nan 0.000 0.470 33 Q N 0.154 119.710 119.800 -0.408 0.000 2.392 33 Q HA 0.050 4.390 4.340 -0.000 0.000 0.203 33 Q C -0.096 175.799 176.000 -0.175 0.000 0.917 33 Q CA 0.169 55.782 55.803 -0.317 0.000 0.939 33 Q CB 0.400 28.896 28.738 -0.402 0.000 1.063 33 Q HN 0.320 nan 8.270 nan 0.000 0.516 34 N N 0.196 118.813 118.700 -0.138 0.000 2.714 34 N HA -0.188 4.552 4.740 -0.000 0.000 0.250 34 N C -0.846 174.618 175.510 -0.076 0.000 1.117 34 N CA 0.539 53.540 53.050 -0.083 0.000 0.719 34 N CB -1.662 36.785 38.487 -0.066 0.000 1.081 34 N HN 0.282 nan 8.380 nan 0.000 0.557 35 L N 1.190 122.357 121.223 -0.093 0.000 2.352 35 L HA 0.204 4.544 4.340 -0.000 0.000 0.272 35 L C 1.476 178.298 176.870 -0.081 0.000 1.109 35 L CA -0.125 54.665 54.840 -0.084 0.000 0.952 35 L CB 0.360 42.365 42.059 -0.090 0.000 1.314 35 L HN 0.132 nan 8.230 nan 0.000 0.427 36 T N -3.435 111.083 114.554 -0.059 0.000 3.188 36 T HA 0.045 4.395 4.350 -0.000 0.000 0.250 36 T C 1.716 176.361 174.700 -0.092 0.000 1.077 36 T CA 0.319 62.399 62.100 -0.034 0.000 0.967 36 T CB 0.492 69.373 68.868 0.022 0.000 1.006 36 T HN 0.554 nan 8.240 nan 0.000 0.552 37 G N 1.940 110.635 108.800 -0.174 0.000 2.421 37 G HA2 0.221 4.181 3.960 -0.000 0.000 0.216 37 G HA3 0.221 4.181 3.960 -0.000 0.000 0.216 37 G C 0.863 175.359 174.900 -0.674 0.000 1.171 37 G CA 0.152 45.054 45.100 -0.329 0.000 0.775 37 G HN 0.852 nan 8.290 nan 0.000 0.543 38 A N 0.018 122.579 122.820 -0.431 0.000 2.531 38 A HA 0.483 4.803 4.320 -0.000 0.000 0.236 38 A C -0.269 177.058 177.584 -0.429 0.000 1.062 38 A CA 0.147 51.940 52.037 -0.408 0.000 0.760 38 A CB -0.100 18.776 19.000 -0.207 0.000 0.995 38 A HN 0.626 nan 8.150 nan 0.000 0.501 39 H N -0.256 118.665 119.070 -0.249 0.000 2.834 39 H HA 0.606 5.162 4.556 -0.000 0.000 0.369 39 H C -0.930 174.296 175.328 -0.170 0.000 1.174 39 H CA -0.883 54.971 56.048 -0.323 0.000 1.165 39 H CB 1.833 31.050 29.762 -0.908 0.000 1.820 39 H HN 0.554 nan 8.280 nan 0.000 0.558 40 I N 1.169 121.810 120.570 0.119 0.000 2.362 40 I HA 0.250 4.420 4.170 -0.000 0.000 0.289 40 I C 0.695 176.957 176.117 0.242 0.000 0.994 40 I CA 0.026 61.400 61.300 0.122 0.000 1.158 40 I CB 1.657 39.718 38.000 0.103 0.000 1.315 40 I HN 0.872 nan 8.210 nan 0.000 0.451 41 G N 4.859 113.775 108.800 0.193 0.000 3.228 41 G HA2 0.300 4.260 3.960 -0.000 0.000 0.245 41 G HA3 0.300 4.260 3.960 -0.000 0.000 0.245 41 G C 0.044 175.021 174.900 0.127 0.000 1.051 41 G CA 0.179 45.410 45.100 0.218 0.000 0.809 41 G HN 0.717 nan 8.290 nan 0.000 0.531 42 C N -0.922 118.438 119.300 0.101 0.000 3.295 42 C HA 0.684 5.144 4.460 -0.000 0.000 0.341 42 C C -0.878 174.155 174.990 0.073 0.000 1.418 42 C CA -0.192 58.879 59.018 0.088 0.000 1.240 42 C CB 1.707 29.514 27.740 0.111 0.000 1.562 42 C HN 0.166 nan 8.230 nan 0.000 0.457 43 D N -0.720 119.725 120.400 0.075 0.000 2.535 43 D HA 0.188 4.828 4.640 -0.000 0.000 0.229 43 D C 0.879 177.217 176.300 0.062 0.000 1.238 43 D CA 0.707 54.744 54.000 0.061 0.000 0.824 43 D CB -0.266 40.570 40.800 0.061 0.000 1.045 43 D HN 0.953 nan 8.370 nan 0.000 0.500 44 T N -4.463 110.145 114.554 0.090 0.000 3.087 44 T HA 0.261 4.611 4.350 -0.000 0.000 0.283 44 T C 0.523 175.188 174.700 -0.058 0.000 0.956 44 T CA 0.230 62.390 62.100 0.100 0.000 0.894 44 T CB -0.049 68.986 68.868 0.278 0.000 1.160 44 T HN -0.058 nan 8.240 nan 0.000 0.532 45 S N 0.370 116.028 115.700 -0.071 0.000 3.244 45 S HA -0.192 4.278 4.470 -0.000 0.000 0.279 45 S C 0.620 175.065 174.600 -0.257 0.000 1.293 45 S CA 1.132 59.229 58.200 -0.171 0.000 0.990 45 S CB -2.068 61.008 63.200 -0.207 0.000 1.202 45 S HN 0.851 nan 8.310 nan 0.000 0.666 46 H N 0.007 119.072 119.070 -0.007 0.000 2.431 46 H HA 0.113 4.669 4.556 -0.000 0.000 0.295 46 H C 2.458 177.789 175.328 0.005 0.000 1.038 46 H CA 1.509 57.555 56.048 -0.003 0.000 1.360 46 H CB -0.144 29.622 29.762 0.006 0.000 1.433 46 H HN 0.787 nan 8.280 nan 0.000 0.536 47 C N -0.693 118.683 119.300 0.127 0.000 2.485 47 C HA 0.406 4.866 4.460 -0.000 0.000 0.277 47 C C 2.281 177.313 174.990 0.069 0.000 1.376 47 C CA 0.378 59.461 59.018 0.109 0.000 1.759 47 C CB -0.524 27.284 27.740 0.114 0.000 1.970 47 C HN 0.708 nan 8.230 nan 0.000 0.509 48 G N 0.596 109.414 108.800 0.029 0.000 2.168 48 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.263 48 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.263 48 G C 1.190 176.089 174.900 -0.002 0.000 0.977 48 G CA 0.761 45.864 45.100 0.005 0.000 0.659 48 G HN 1.475 nan 8.290 nan 0.000 0.533 49 A N -0.302 122.525 122.820 0.011 0.000 2.121 49 A HA 0.157 4.477 4.320 -0.000 0.000 0.218 49 A C 2.462 179.999 177.584 -0.080 0.000 1.154 49 A CA 2.277 54.301 52.037 -0.021 0.000 0.679 49 A CB -0.792 18.215 19.000 0.012 0.000 0.795 49 A HN 1.781 nan 8.150 nan 0.000 0.458 50 C N -1.928 117.333 119.300 -0.066 0.000 2.693 50 C HA 0.336 4.796 4.460 -0.000 0.000 0.286 50 C C 0.832 175.771 174.990 -0.086 0.000 1.277 50 C CA -0.474 58.491 59.018 -0.089 0.000 1.705 50 C CB -2.149 25.543 27.740 -0.080 0.000 1.879 50 C HN 0.311 nan 8.230 nan 0.000 0.607 51 T N 2.868 117.377 114.554 -0.076 0.000 2.888 51 T HA 0.420 4.770 4.350 -0.000 0.000 0.301 51 T C 0.296 174.956 174.700 -0.068 0.000 1.001 51 T CA 0.607 62.670 62.100 -0.062 0.000 1.147 51 T CB 0.769 69.609 68.868 -0.047 0.000 0.931 51 T HN 0.800 nan 8.240 nan 0.000 0.541 52 V N 0.475 120.358 119.914 -0.051 0.000 3.074 52 V HA 0.708 4.828 4.120 -0.000 0.000 0.314 52 V C -0.762 175.323 176.094 -0.015 0.000 1.117 52 V CA -1.374 60.901 62.300 -0.041 0.000 1.014 52 V CB 2.320 34.120 31.823 -0.039 0.000 1.057 52 V HN 0.646 nan 8.190 nan 0.000 0.438 53 D N 1.417 121.820 120.400 0.004 0.000 2.274 53 D HA 0.600 5.240 4.640 -0.000 0.000 0.239 53 D C -0.871 175.440 176.300 0.019 0.000 1.104 53 D CA 0.004 54.026 54.000 0.035 0.000 0.840 53 D CB 1.369 42.236 40.800 0.112 0.000 1.100 53 D HN 0.861 nan 8.370 nan 0.000 0.477 54 L N 3.581 124.811 121.223 0.010 0.000 2.441 54 L HA 0.319 4.659 4.340 -0.000 0.000 0.270 54 L C -0.923 175.949 176.870 0.002 0.000 0.973 54 L CA -0.599 54.244 54.840 0.004 0.000 0.842 54 L CB 1.290 43.347 42.059 -0.004 0.000 1.239 54 L HN 0.378 nan 8.230 nan 0.000 0.406 55 D N 4.491 124.893 120.400 0.005 0.000 2.686 55 D HA -0.202 4.438 4.640 -0.000 0.000 0.235 55 D C 1.061 177.361 176.300 -0.000 0.000 1.160 55 D CA 1.719 55.720 54.000 0.002 0.000 0.645 55 D CB -0.871 39.928 40.800 -0.002 0.000 1.039 55 D HN 1.173 nan 8.370 nan 0.000 0.423 56 G N -1.431 107.371 108.800 0.004 0.000 2.143 56 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.249 56 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.249 56 G C 0.276 175.170 174.900 -0.011 0.000 0.981 56 G CA 0.629 45.726 45.100 -0.005 0.000 0.665 56 G HN 0.461 nan 8.290 nan 0.000 0.528 57 M N 0.348 119.944 119.600 -0.006 0.000 2.591 57 M HA 0.512 4.992 4.480 -0.000 0.000 0.306 57 M C -0.151 176.145 176.300 -0.007 0.000 1.190 57 M CA -0.672 54.622 55.300 -0.011 0.000 0.889 57 M CB 2.371 34.963 32.600 -0.014 0.000 1.728 57 M HN -0.002 nan 8.290 nan 0.000 0.458 58 S N 1.789 117.481 115.700 -0.013 0.000 2.439 58 S HA 0.509 4.979 4.470 -0.000 0.000 0.282 58 S C -0.473 174.111 174.600 -0.028 0.000 1.170 58 S CA -0.684 57.507 58.200 -0.015 0.000 1.054 58 S CB 0.380 63.570 63.200 -0.017 0.000 0.956 58 S HN 0.427 nan 8.310 nan 0.000 0.490 59 V N 4.506 124.401 119.914 -0.031 0.000 2.588 59 V HA 0.327 4.447 4.120 -0.000 0.000 0.304 59 V C -0.128 175.934 176.094 -0.053 0.000 1.042 59 V CA -1.016 61.258 62.300 -0.043 0.000 0.877 59 V CB 1.974 33.773 31.823 -0.039 0.000 0.996 59 V HN 0.719 nan 8.190 nan 0.000 0.425 60 K N 2.427 122.787 120.400 -0.066 0.000 2.228 60 K HA 0.120 4.440 4.320 -0.000 0.000 0.284 60 K C 1.259 177.806 176.600 -0.089 0.000 1.088 60 K CA 0.183 56.424 56.287 -0.076 0.000 0.941 60 K CB 0.523 32.973 32.500 -0.083 0.000 1.158 60 K HN 0.873 nan 8.250 nan 0.000 0.438 61 S N 0.354 116.004 115.700 -0.083 0.000 2.547 61 S HA -0.130 4.340 4.470 -0.000 0.000 0.235 61 S C 1.864 176.392 174.600 -0.120 0.000 0.980 61 S CA 0.715 58.864 58.200 -0.086 0.000 0.941 61 S CB -0.672 62.492 63.200 -0.060 0.000 0.763 61 S HN 0.802 nan 8.310 nan 0.000 0.532 62 C N 0.244 119.465 119.300 -0.132 0.000 2.576 62 C HA 0.334 4.794 4.460 -0.000 0.000 0.267 62 C C 1.332 176.214 174.990 -0.179 0.000 1.364 62 C CA -0.047 58.874 59.018 -0.161 0.000 1.723 62 C CB -1.846 25.816 27.740 -0.129 0.000 1.778 62 C HN 0.466 nan 8.230 nan 0.000 0.572 63 T N 1.110 115.552 114.554 -0.186 0.000 3.355 63 T HA 0.431 4.781 4.350 -0.000 0.000 0.276 63 T C -0.457 174.077 174.700 -0.276 0.000 1.003 63 T CA 0.186 62.153 62.100 -0.222 0.000 0.943 63 T CB -0.272 68.499 68.868 -0.161 0.000 1.158 63 T HN 0.684 nan 8.240 nan 0.000 0.513 64 M N 1.075 120.473 119.600 -0.337 0.000 2.414 64 M HA 0.538 5.018 4.480 -0.000 0.000 0.287 64 M C -1.859 174.227 176.300 -0.357 0.000 1.181 64 M CA -0.766 54.348 55.300 -0.311 0.000 0.933 64 M CB 1.616 34.132 32.600 -0.140 0.000 1.732 64 M HN -0.033 nan 8.290 nan 0.000 0.486 65 F N 1.953 121.890 119.950 -0.022 0.000 2.375 65 F HA 0.520 5.047 4.527 -0.000 0.000 0.333 65 F C 1.379 177.144 175.800 -0.058 0.000 1.104 65 F CA 0.286 58.271 58.000 -0.025 0.000 1.149 65 F CB 1.053 40.038 39.000 -0.027 0.000 1.190 65 F HN 0.807 nan 8.300 nan 0.000 0.533 66 A N 1.878 124.758 122.820 0.101 0.000 1.948 66 A HA -0.178 4.142 4.320 -0.000 0.000 0.220 66 A C 2.185 179.684 177.584 -0.142 0.000 1.177 66 A CA 2.388 54.353 52.037 -0.120 0.000 0.636 66 A CB -1.341 17.437 19.000 -0.369 0.000 0.815 66 A HN 0.771 nan 8.150 nan 0.000 0.449 67 V N -2.415 117.463 119.914 -0.060 0.000 2.594 67 V HA -0.317 3.803 4.120 -0.000 0.000 0.253 67 V C 2.033 178.111 176.094 -0.027 0.000 1.069 67 V CA 2.250 64.508 62.300 -0.069 0.000 1.082 67 V CB -1.304 30.485 31.823 -0.056 0.000 0.680 67 V HN 0.638 nan 8.190 nan 0.000 0.469 68 Q N 0.933 120.754 119.800 0.034 0.000 2.291 68 Q HA 0.128 4.468 4.340 -0.000 0.000 0.205 68 Q C 2.151 178.145 176.000 -0.010 0.000 0.970 68 Q CA 1.400 57.219 55.803 0.027 0.000 0.876 68 Q CB -0.304 28.468 28.738 0.055 0.000 0.935 68 Q HN 0.784 nan 8.270 nan 0.000 0.455 69 A N 0.845 123.644 122.820 -0.034 0.000 2.278 69 A HA 0.009 4.329 4.320 -0.000 0.000 0.212 69 A C 0.430 177.979 177.584 -0.058 0.000 1.213 69 A CA -0.372 51.640 52.037 -0.040 0.000 0.840 69 A CB -0.137 18.841 19.000 -0.037 0.000 0.866 69 A HN 0.158 nan 8.150 nan 0.000 0.489 70 N N 0.679 119.335 118.700 -0.073 0.000 2.412 70 N HA 0.242 4.982 4.740 -0.000 0.000 0.258 70 N C 1.282 176.767 175.510 -0.041 0.000 1.236 70 N CA 1.631 54.636 53.050 -0.076 0.000 0.882 70 N CB 0.221 38.664 38.487 -0.073 0.000 1.066 70 N HN 0.617 nan 8.380 nan 0.000 0.465 71 G N 1.129 109.909 108.800 -0.035 0.000 2.179 71 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.260 71 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.260 71 G C 0.320 175.214 174.900 -0.009 0.000 0.977 71 G CA 0.576 45.666 45.100 -0.016 0.000 0.641 71 G HN 0.959 nan 8.290 nan 0.000 0.533 72 A N -0.353 122.460 122.820 -0.011 0.000 2.296 72 A HA 0.791 5.111 4.320 -0.000 0.000 0.264 72 A C 0.724 178.310 177.584 0.004 0.000 1.097 72 A CA 0.913 52.948 52.037 -0.003 0.000 0.811 72 A CB 0.997 19.995 19.000 -0.003 0.000 1.072 72 A HN 1.524 nan 8.150 nan 0.000 0.495 73 S N 0.014 115.717 115.700 0.004 0.000 2.530 73 S HA 0.624 5.094 4.470 -0.000 0.000 0.322 73 S C -0.728 173.877 174.600 0.008 0.000 1.085 73 S CA -0.495 57.708 58.200 0.005 0.000 1.096 73 S CB -0.239 62.962 63.200 0.000 0.000 0.988 73 S HN 0.449 nan 8.310 nan 0.000 0.466 74 I N 3.888 124.465 120.570 0.011 0.000 2.474 74 I HA 0.378 4.548 4.170 -0.000 0.000 0.294 74 I C -0.181 175.933 176.117 -0.005 0.000 1.005 74 I CA -0.556 60.749 61.300 0.010 0.000 1.113 74 I CB 2.459 40.474 38.000 0.025 0.000 1.289 74 I HN 0.459 nan 8.210 nan 0.000 0.436 75 T N 3.315 117.860 114.554 -0.014 0.000 2.797 75 T HA 0.477 4.827 4.350 -0.000 0.000 0.279 75 T C 0.073 174.737 174.700 -0.060 0.000 0.991 75 T CA -0.656 61.416 62.100 -0.047 0.000 0.979 75 T CB 1.530 70.359 68.868 -0.065 0.000 0.943 75 T HN 0.747 nan 8.240 nan 0.000 0.444 76 T N -0.201 114.308 114.554 -0.075 0.000 2.919 76 T HA 0.508 4.858 4.350 -0.000 0.000 0.282 76 T C 1.344 175.970 174.700 -0.124 0.000 1.020 76 T CA -0.830 61.213 62.100 -0.095 0.000 0.994 76 T CB 0.757 69.573 68.868 -0.087 0.000 1.180 76 T HN 0.222 nan 8.240 nan 0.000 0.566 77 I N 0.921 121.404 120.570 -0.145 0.000 2.335 77 I HA -0.053 4.117 4.170 -0.000 0.000 0.251 77 I C 2.098 178.139 176.117 -0.127 0.000 1.129 77 I CA 1.555 62.761 61.300 -0.157 0.000 1.402 77 I CB -0.781 37.108 38.000 -0.184 0.000 1.069 77 I HN 0.781 nan 8.210 nan 0.000 0.424 78 E N 0.100 120.239 120.200 -0.103 0.000 2.265 78 E HA -0.095 4.255 4.350 -0.000 0.000 0.196 78 E C 2.077 178.641 176.600 -0.059 0.000 0.996 78 E CA 1.082 57.440 56.400 -0.071 0.000 0.832 78 E CB -0.583 29.086 29.700 -0.053 0.000 0.756 78 E HN 0.580 nan 8.360 nan 0.000 0.491 79 G N -0.510 108.244 108.800 -0.077 0.000 2.985 79 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.209 79 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.209 79 G C 1.181 176.012 174.900 -0.116 0.000 1.165 79 G CA -0.099 44.952 45.100 -0.082 0.000 0.776 79 G HN 0.049 nan 8.290 nan 0.000 0.541 80 M N 0.994 120.514 119.600 -0.133 0.000 2.287 80 M HA 0.252 4.732 4.480 -0.000 0.000 0.266 80 M C 1.734 177.977 176.300 -0.096 0.000 1.079 80 M CA 0.049 55.253 55.300 -0.160 0.000 1.146 80 M CB -0.662 31.830 32.600 -0.181 0.000 1.374 80 M HN 0.192 nan 8.290 nan 0.000 0.435 81 A N 1.052 123.832 122.820 -0.066 0.000 2.425 81 A HA 0.507 4.827 4.320 -0.000 0.000 0.242 81 A C 0.495 178.062 177.584 -0.027 0.000 1.077 81 A CA 0.037 52.052 52.037 -0.037 0.000 0.781 81 A CB -0.031 18.954 19.000 -0.026 0.000 1.020 81 A HN 0.431 nan 8.150 nan 0.000 0.494 82 A N 2.537 125.349 122.820 -0.013 0.000 2.346 82 A HA 0.508 4.828 4.320 -0.000 0.000 0.252 82 A C -1.177 176.405 177.584 -0.003 0.000 1.089 82 A CA -0.842 51.190 52.037 -0.008 0.000 0.797 82 A CB -0.556 18.445 19.000 0.001 0.000 1.047 82 A HN 0.619 nan 8.150 nan 0.000 0.494 83 P HA -0.176 nan 4.420 nan 0.000 0.217 83 P C 0.494 177.799 177.300 0.009 0.000 1.148 83 P CA 1.756 64.860 63.100 0.007 0.000 0.828 83 P CB 0.004 31.708 31.700 0.007 0.000 0.783 84 D N -2.077 118.328 120.400 0.007 0.000 2.336 84 D HA 0.076 4.716 4.640 -0.000 0.000 0.229 84 D C 1.416 177.720 176.300 0.007 0.000 1.061 84 D CA 0.611 54.615 54.000 0.008 0.000 0.875 84 D CB -0.891 39.914 40.800 0.008 0.000 0.904 84 D HN 0.249 nan 8.370 nan 0.000 0.525 85 G N -0.616 108.187 108.800 0.005 0.000 2.217 85 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.246 85 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.246 85 G C 0.496 175.399 174.900 0.005 0.000 0.990 85 G CA 0.247 45.349 45.100 0.004 0.000 0.627 85 G HN 0.467 nan 8.290 nan 0.000 0.522 86 T N 2.692 117.251 114.554 0.008 0.000 2.902 86 T HA 0.449 4.799 4.350 -0.000 0.000 0.301 86 T C 1.087 175.794 174.700 0.012 0.000 1.012 86 T CA -0.037 62.071 62.100 0.014 0.000 1.151 86 T CB 0.838 69.716 68.868 0.017 0.000 0.946 86 T HN 0.371 nan 8.240 nan 0.000 0.542 87 L N 3.135 124.369 121.223 0.018 0.000 2.461 87 L HA 0.174 4.514 4.340 -0.000 0.000 0.272 87 L C 1.408 178.295 176.870 0.028 0.000 1.197 87 L CA -0.577 54.273 54.840 0.018 0.000 0.836 87 L CB 0.234 42.310 42.059 0.027 0.000 1.105 87 L HN 0.781 nan 8.230 nan 0.000 0.477 88 S N 1.699 117.409 115.700 0.017 0.000 2.589 88 S HA 0.184 4.654 4.470 -0.000 0.000 0.265 88 S C 1.170 175.816 174.600 0.077 0.000 1.342 88 S CA -0.173 58.047 58.200 0.033 0.000 1.005 88 S CB 1.331 64.535 63.200 0.006 0.000 0.909 88 S HN 0.706 nan 8.310 nan 0.000 0.555 89 A N 1.487 124.367 122.820 0.100 0.000 1.917 89 A HA -0.049 4.271 4.320 -0.000 0.000 0.219 89 A C 2.201 179.904 177.584 0.199 0.000 1.182 89 A CA 1.682 53.809 52.037 0.150 0.000 0.633 89 A CB -1.134 17.944 19.000 0.129 0.000 0.819 89 A HN 0.843 nan 8.150 nan 0.000 0.448 90 L N -1.077 120.249 121.223 0.173 0.000 2.017 90 L HA -0.263 4.077 4.340 -0.000 0.000 0.208 90 L C 2.953 179.949 176.870 0.211 0.000 1.073 90 L CA 1.735 56.711 54.840 0.227 0.000 0.745 90 L CB -0.564 41.588 42.059 0.155 0.000 0.894 90 L HN 0.484 nan 8.230 nan 0.000 0.432 91 Q N -0.467 119.377 119.800 0.072 0.000 2.061 91 Q HA -0.286 4.054 4.340 -0.000 0.000 0.204 91 Q C 2.156 178.218 176.000 0.104 0.000 0.984 91 Q CA 1.945 57.769 55.803 0.035 0.000 0.846 91 Q CB -0.174 28.556 28.738 -0.014 0.000 0.902 91 Q HN 0.477 nan 8.270 nan 0.000 0.421 92 E N -0.018 120.246 120.200 0.108 0.000 2.077 92 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 92 E C 2.034 178.644 176.600 0.015 0.000 0.989 92 E CA 1.131 57.583 56.400 0.086 0.000 0.800 92 E CB -0.212 29.571 29.700 0.139 0.000 0.746 92 E HN 0.407 nan 8.360 nan 0.000 0.452 93 G N 0.097 108.953 108.800 0.095 0.000 2.418 93 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.217 93 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.217 93 G C 1.248 176.099 174.900 -0.082 0.000 1.158 93 G CA 0.595 45.642 45.100 -0.088 0.000 0.771 93 G HN 0.236 nan 8.290 nan 0.000 0.545 94 F N 0.599 120.509 119.950 -0.066 0.000 2.171 94 F HA 0.062 4.589 4.527 -0.000 0.000 0.300 94 F C 2.723 178.490 175.800 -0.055 0.000 1.090 94 F CA 1.399 59.371 58.000 -0.048 0.000 1.293 94 F CB -0.204 38.785 39.000 -0.018 0.000 1.013 94 F HN 0.049 nan 8.300 nan 0.000 0.486 95 R N -0.439 120.124 120.500 0.105 0.000 2.062 95 R HA -0.144 4.196 4.340 -0.000 0.000 0.231 95 R C 2.246 178.519 176.300 -0.044 0.000 1.136 95 R CA 1.341 57.465 56.100 0.041 0.000 0.948 95 R CB -0.155 30.161 30.300 0.028 0.000 0.845 95 R HN 0.067 nan 8.270 nan 0.000 0.430 96 M N -0.191 119.305 119.600 -0.173 0.000 2.159 96 M HA -0.116 4.364 4.480 -0.000 0.000 0.263 96 M C 1.654 177.827 176.300 -0.213 0.000 1.063 96 M CA 1.451 56.590 55.300 -0.268 0.000 1.110 96 M CB -0.340 31.897 32.600 -0.605 0.000 1.374 96 M HN 0.227 nan 8.290 nan 0.000 0.411 97 M N -1.505 117.960 119.600 -0.225 0.000 2.431 97 M HA 0.056 4.536 4.480 -0.000 0.000 0.237 97 M C -0.045 176.237 176.300 -0.029 0.000 1.130 97 M CA 0.178 55.397 55.300 -0.135 0.000 1.002 97 M CB -1.483 31.003 32.600 -0.189 0.000 1.524 97 M HN 0.362 nan 8.290 nan 0.000 0.482 98 H N 0.583 119.585 119.070 -0.114 0.000 2.748 98 H HA -0.139 4.417 4.556 -0.000 0.000 0.322 98 H C 0.959 176.235 175.328 -0.088 0.000 1.208 98 H CA 0.625 56.630 56.048 -0.072 0.000 1.151 98 H CB -1.655 28.075 29.762 -0.055 0.000 1.505 98 H HN 0.501 nan 8.280 nan 0.000 0.429 99 G N 0.515 109.199 108.800 -0.194 0.000 3.181 99 G HA2 0.416 4.376 3.960 -0.000 0.000 0.219 99 G HA3 0.416 4.376 3.960 -0.000 0.000 0.219 99 G C 0.451 175.309 174.900 -0.070 0.000 1.182 99 G CA 0.326 45.243 45.100 -0.304 0.000 0.791 99 G HN 0.648 nan 8.290 nan 0.000 0.537 100 L N -5.087 116.094 121.223 -0.069 0.000 2.540 100 L HA 0.724 5.064 4.340 -0.000 0.000 0.256 100 L C -0.196 176.648 176.870 -0.043 0.000 1.001 100 L CA -1.100 53.746 54.840 0.009 0.000 0.843 100 L CB 1.453 43.598 42.059 0.144 0.000 1.436 100 L HN -0.062 nan 8.230 nan 0.000 0.410 101 Q N 0.321 120.122 119.800 0.000 0.000 2.125 101 Q HA 0.102 4.442 4.340 -0.000 0.000 0.164 101 Q C 1.721 177.756 176.000 0.059 0.000 0.559 101 Q CA 0.691 56.523 55.803 0.048 0.000 0.782 101 Q CB 0.368 29.111 28.738 0.009 0.000 1.078 101 Q HN 0.954 nan 8.270 nan 0.000 0.431 102 C N 0.300 119.626 119.300 0.043 0.000 2.448 102 C HA 0.365 4.825 4.460 -0.000 0.000 0.280 102 C C 1.735 176.781 174.990 0.093 0.000 1.398 102 C CA 0.557 59.606 59.018 0.053 0.000 1.774 102 C CB -1.097 26.659 27.740 0.027 0.000 1.888 102 C HN 0.878 nan 8.230 nan 0.000 0.519 103 G N -0.914 107.951 108.800 0.107 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 0.414 175.429 174.900 0.191 0.000 0.977 103 G CA 0.659 45.836 45.100 0.129 0.000 0.641 103 G HN 0.633 nan 8.290 nan 0.000 0.533 104 Y N 0.846 121.176 120.300 0.050 0.000 2.286 104 Y HA 0.005 4.555 4.550 -0.000 0.000 0.293 104 Y C 3.027 179.050 175.900 0.205 0.000 1.124 104 Y CA 2.291 60.426 58.100 0.058 0.000 1.178 104 Y CB -0.357 38.052 38.460 -0.084 0.000 1.010 104 Y HN 0.783 nan 8.280 nan 0.000 0.536 105 C N -1.750 117.658 119.300 0.179 0.000 2.500 105 C HA 0.055 4.515 4.460 -0.000 0.000 0.273 105 C C 2.274 177.283 174.990 0.032 0.000 1.428 105 C CA 0.742 59.817 59.018 0.095 0.000 1.766 105 C CB -1.448 26.357 27.740 0.109 0.000 1.817 105 C HN 0.449 nan 8.230 nan 0.000 0.543 106 T N 2.698 117.265 114.554 0.022 0.000 2.737 106 T HA -0.038 4.312 4.350 -0.000 0.000 0.265 106 T C -0.292 174.293 174.700 -0.192 0.000 1.038 106 T CA 2.200 64.256 62.100 -0.073 0.000 1.144 106 T CB -1.267 67.577 68.868 -0.040 0.000 0.866 106 T HN 0.416 nan 8.240 nan 0.000 0.434 107 P HA -0.084 nan 4.420 nan 0.000 0.215 107 P C 1.763 178.942 177.300 -0.201 0.000 1.157 107 P CA 1.298 64.253 63.100 -0.242 0.000 0.874 107 P CB -0.470 31.024 31.700 -0.344 0.000 0.790 108 G N -1.170 107.535 108.800 -0.159 0.000 2.408 108 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.217 108 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.217 108 G C 1.520 176.383 174.900 -0.062 0.000 1.150 108 G CA 0.944 45.984 45.100 -0.100 0.000 0.776 108 G HN 0.175 nan 8.290 nan 0.000 0.542 109 M N 0.422 119.990 119.600 -0.054 0.000 2.099 109 M HA 0.165 4.645 4.480 -0.000 0.000 0.262 109 M C 2.335 178.593 176.300 -0.070 0.000 1.067 109 M CA 1.231 56.538 55.300 0.012 0.000 1.124 109 M CB -0.309 32.367 32.600 0.125 0.000 1.353 109 M HN 0.211 nan 8.290 nan 0.000 0.410 110 I N -0.760 119.636 120.570 -0.290 0.000 2.252 110 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 110 I C 2.021 178.075 176.117 -0.104 0.000 1.102 110 I CA 0.859 61.970 61.300 -0.316 0.000 1.385 110 I CB -0.414 37.293 38.000 -0.488 0.000 1.064 110 I HN 0.311 nan 8.210 nan 0.000 0.414 111 M N 0.087 119.627 119.600 -0.101 0.000 2.159 111 M HA -0.182 4.298 4.480 -0.000 0.000 0.263 111 M C 2.343 178.667 176.300 0.041 0.000 1.063 111 M CA 1.596 56.878 55.300 -0.030 0.000 1.110 111 M CB -1.363 31.199 32.600 -0.062 0.000 1.374 111 M HN 0.132 nan 8.290 nan 0.000 0.411 112 R N 0.455 120.964 120.500 0.016 0.000 2.075 112 R HA -0.000 4.340 4.340 -0.000 0.000 0.232 112 R C 2.089 178.424 176.300 0.058 0.000 1.126 112 R CA 2.080 58.198 56.100 0.030 0.000 0.963 112 R CB -0.778 29.534 30.300 0.021 0.000 0.858 112 R HN 0.268 nan 8.270 nan 0.000 0.435 113 S N -0.214 115.538 115.700 0.086 0.000 2.399 113 S HA -0.162 4.308 4.470 -0.000 0.000 0.231 113 S C 1.604 176.276 174.600 0.120 0.000 1.022 113 S CA 1.348 59.620 58.200 0.120 0.000 0.983 113 S CB -0.576 62.743 63.200 0.199 0.000 0.803 113 S HN 0.618 nan 8.310 nan 0.000 0.480 114 H N 1.854 120.933 119.070 0.016 0.000 2.319 114 H HA -0.070 4.486 4.556 -0.000 0.000 0.297 114 H C 2.289 177.623 175.328 0.010 0.000 1.097 114 H CA 2.131 58.184 56.048 0.008 0.000 1.285 114 H CB -0.108 29.644 29.762 -0.017 0.000 1.368 114 H HN 0.092 nan 8.280 nan 0.000 0.495 115 R N 0.236 120.690 120.500 -0.077 0.000 2.090 115 R HA -0.038 4.302 4.340 -0.000 0.000 0.228 115 R C 2.353 178.606 176.300 -0.078 0.000 1.110 115 R CA 1.226 57.245 56.100 -0.136 0.000 0.973 115 R CB -1.104 29.168 30.300 -0.047 0.000 0.869 115 R HN 0.459 nan 8.270 nan 0.000 0.440 116 L N 0.371 121.582 121.223 -0.020 0.000 2.013 116 L HA -0.122 4.218 4.340 -0.000 0.000 0.212 116 L C 1.823 178.690 176.870 -0.005 0.000 1.073 116 L CA 1.882 56.724 54.840 0.004 0.000 0.753 116 L CB -0.510 41.570 42.059 0.036 0.000 0.890 116 L HN 0.296 nan 8.230 nan 0.000 0.432 117 L N -1.232 119.985 121.223 -0.010 0.000 2.376 117 L HA -0.126 4.214 4.340 -0.000 0.000 0.219 117 L C 2.453 179.297 176.870 -0.045 0.000 1.133 117 L CA 0.618 55.453 54.840 -0.008 0.000 0.816 117 L CB -0.391 41.681 42.059 0.021 0.000 0.933 117 L HN 0.461 nan 8.230 nan 0.000 0.449 118 Q N -0.190 119.553 119.800 -0.095 0.000 2.163 118 Q HA -0.148 4.192 4.340 -0.000 0.000 0.198 118 Q C 1.891 177.858 176.000 -0.054 0.000 0.954 118 Q CA 0.997 56.742 55.803 -0.096 0.000 0.851 118 Q CB 0.097 28.738 28.738 -0.162 0.000 0.928 118 Q HN 0.516 nan 8.270 nan 0.000 0.459 119 E N 0.743 120.917 120.200 -0.043 0.000 2.110 119 E HA -0.101 4.249 4.350 -0.000 0.000 0.193 119 E C 0.488 177.084 176.600 -0.007 0.000 0.988 119 E CA 0.667 57.056 56.400 -0.019 0.000 0.804 119 E CB 0.184 29.881 29.700 -0.005 0.000 0.745 119 E HN 0.040 nan 8.360 nan 0.000 0.458 120 N N -0.869 117.829 118.700 -0.003 0.000 2.664 120 N HA 0.115 4.855 4.740 -0.000 0.000 0.268 120 N C -2.580 172.933 175.510 0.005 0.000 1.222 120 N CA -1.691 51.361 53.050 0.005 0.000 0.805 120 N CB 1.276 39.773 38.487 0.018 0.000 1.399 120 N HN -0.267 nan 8.380 nan 0.000 0.547 121 P HA 0.087 nan 4.420 nan 0.000 0.226 121 P C -0.418 176.887 177.300 0.008 0.000 1.153 121 P CA 0.848 63.949 63.100 0.003 0.000 0.777 121 P CB 0.437 32.135 31.700 -0.003 0.000 0.794 122 S N 0.182 115.887 115.700 0.008 0.000 2.112 122 S HA 0.282 4.752 4.470 -0.000 0.000 0.151 122 S C -2.533 172.075 174.600 0.012 0.000 1.723 122 S CA -0.904 57.301 58.200 0.009 0.000 1.263 122 S CB 0.566 63.767 63.200 0.003 0.000 1.194 122 S HN 0.093 nan 8.310 nan 0.000 0.419 123 P HA 0.290 nan 4.420 nan 0.000 0.282 123 P C 0.221 177.534 177.300 0.022 0.000 1.249 123 P CA -0.275 62.840 63.100 0.024 0.000 0.806 123 P CB 0.805 32.527 31.700 0.037 0.000 0.984 124 T N -2.015 112.550 114.554 0.018 0.000 2.788 124 T HA 0.073 4.423 4.350 -0.000 0.000 0.287 124 T C 1.274 175.988 174.700 0.024 0.000 1.007 124 T CA -0.290 61.819 62.100 0.016 0.000 1.005 124 T CB 0.711 69.583 68.868 0.007 0.000 1.012 124 T HN 0.550 nan 8.240 nan 0.000 0.530 125 E N 0.493 120.705 120.200 0.021 0.000 2.085 125 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 125 E C 2.286 178.904 176.600 0.031 0.000 0.994 125 E CA 1.207 57.622 56.400 0.026 0.000 0.801 125 E CB -0.658 29.054 29.700 0.020 0.000 0.743 125 E HN 0.792 nan 8.360 nan 0.000 0.453 126 A N 0.951 123.786 122.820 0.024 0.000 1.933 126 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 126 A C 1.929 179.551 177.584 0.062 0.000 1.175 126 A CA 1.675 53.731 52.037 0.030 0.000 0.628 126 A CB -0.501 18.499 19.000 0.000 0.000 0.814 126 A HN 0.364 nan 8.150 nan 0.000 0.444 127 E N -0.357 119.873 120.200 0.051 0.000 2.106 127 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 127 E C 1.843 178.511 176.600 0.114 0.000 0.984 127 E CA 1.121 57.572 56.400 0.085 0.000 0.806 127 E CB -0.270 29.459 29.700 0.049 0.000 0.750 127 E HN 0.719 nan 8.360 nan 0.000 0.458 128 I N 0.740 121.356 120.570 0.077 0.000 2.163 128 I HA -0.270 3.900 4.170 -0.000 0.000 0.240 128 I C 2.521 178.675 176.117 0.062 0.000 1.081 128 I CA 1.159 62.500 61.300 0.068 0.000 1.353 128 I CB -0.221 37.811 38.000 0.053 0.000 1.054 128 I HN 0.007 nan 8.210 nan 0.000 0.407 129 R N 0.023 120.556 120.500 0.056 0.000 2.073 129 R HA -0.195 4.145 4.340 -0.000 0.000 0.234 129 R C 2.368 178.683 176.300 0.026 0.000 1.134 129 R CA 1.768 57.876 56.100 0.013 0.000 0.952 129 R CB -0.547 29.755 30.300 0.004 0.000 0.850 129 R HN 0.246 nan 8.270 nan 0.000 0.433 130 F N 0.880 120.804 119.950 -0.043 0.000 2.171 130 F HA -0.045 4.482 4.527 -0.000 0.000 0.300 130 F C 2.124 177.908 175.800 -0.026 0.000 1.090 130 F CA 1.663 59.640 58.000 -0.037 0.000 1.293 130 F CB -0.491 38.493 39.000 -0.026 0.000 1.013 130 F HN 0.005 nan 8.300 nan 0.000 0.486 131 G N 0.615 109.454 108.800 0.065 0.000 2.509 131 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.218 131 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.218 131 G C 1.348 176.210 174.900 -0.063 0.000 1.124 131 G CA 0.922 46.020 45.100 -0.004 0.000 0.776 131 G HN 0.613 nan 8.290 nan 0.000 0.547 132 I N -2.324 118.207 120.570 -0.064 0.000 3.927 132 I HA 0.456 4.626 4.170 -0.000 0.000 0.332 132 I C 1.761 177.813 176.117 -0.107 0.000 1.485 132 I CA -0.001 61.271 61.300 -0.046 0.000 1.131 132 I CB 0.458 38.478 38.000 0.035 0.000 1.092 132 I HN -0.086 nan 8.210 nan 0.000 0.410 133 G N 1.444 110.119 108.800 -0.208 0.000 2.498 133 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.219 133 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.219 133 G C 1.366 176.178 174.900 -0.146 0.000 1.119 133 G CA 0.665 45.630 45.100 -0.224 0.000 0.766 133 G HN 0.576 nan 8.290 nan 0.000 0.552 134 G N -0.382 108.345 108.800 -0.121 0.000 2.920 134 G HA2 0.123 4.083 3.960 -0.000 0.000 0.208 134 G HA3 0.123 4.083 3.960 -0.000 0.000 0.208 134 G C 0.168 175.062 174.900 -0.009 0.000 1.159 134 G CA -0.417 44.643 45.100 -0.066 0.000 0.784 134 G HN 0.389 nan 8.290 nan 0.000 0.535 135 N N 0.124 118.834 118.700 0.017 0.000 2.443 135 N HA 0.500 5.240 4.740 -0.000 0.000 0.269 135 N C -0.738 174.873 175.510 0.170 0.000 0.985 135 N CA -0.412 52.687 53.050 0.082 0.000 0.921 135 N CB 2.238 40.782 38.487 0.094 0.000 1.195 135 N HN -0.044 nan 8.380 nan 0.000 0.492 136 L N 1.087 122.416 121.223 0.176 0.000 2.334 136 L HA 0.567 4.907 4.340 -0.000 0.000 0.277 136 L C -0.185 176.802 176.870 0.196 0.000 1.075 136 L CA -0.776 54.211 54.840 0.245 0.000 0.804 136 L CB 1.114 43.275 42.059 0.169 0.000 1.174 136 L HN 0.515 nan 8.230 nan 0.000 0.438 137 C N 3.172 122.544 119.300 0.120 0.000 2.547 137 C HA 0.448 4.908 4.460 -0.000 0.000 0.313 137 C C 1.293 176.186 174.990 -0.162 0.000 1.191 137 C CA -0.621 58.338 59.018 -0.099 0.000 1.474 137 C CB 1.655 29.211 27.740 -0.307 0.000 2.081 137 C HN 0.878 nan 8.230 nan 0.000 0.476 138 R N 2.268 122.719 120.500 -0.081 0.000 2.189 138 R HA 0.076 4.416 4.340 -0.000 0.000 0.203 138 R C 1.527 177.766 176.300 -0.101 0.000 1.012 138 R CA 1.021 57.078 56.100 -0.071 0.000 1.015 138 R CB -0.425 29.857 30.300 -0.030 0.000 0.938 138 R HN 0.883 nan 8.270 nan 0.000 0.472 139 C N -0.566 118.663 119.300 -0.117 0.000 2.524 139 C HA 0.051 4.511 4.460 -0.000 0.000 0.284 139 C C 2.520 177.422 174.990 -0.147 0.000 1.346 139 C CA 1.031 59.987 59.018 -0.102 0.000 1.739 139 C CB -0.387 27.309 27.740 -0.072 0.000 2.119 139 C HN 0.550 nan 8.230 nan 0.000 0.501 140 T N -2.387 112.031 114.554 -0.227 0.000 3.037 140 T HA 0.295 4.645 4.350 -0.000 0.000 0.252 140 T C 1.628 176.190 174.700 -0.229 0.000 1.073 140 T CA 1.247 63.203 62.100 -0.241 0.000 1.091 140 T CB -0.223 68.486 68.868 -0.266 0.000 0.935 140 T HN 0.882 nan 8.240 nan 0.000 0.488 141 G N 0.999 109.615 108.800 -0.307 0.000 2.187 141 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.261 141 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.261 141 G C 0.568 175.443 174.900 -0.042 0.000 1.000 141 G CA 0.574 45.574 45.100 -0.167 0.000 0.718 141 G HN 0.664 nan 8.290 nan 0.000 0.519 142 Y N -3.022 117.260 120.300 -0.029 0.000 4.138 142 Y HA -0.408 4.142 4.550 -0.000 0.000 0.347 142 Y C 2.098 177.968 175.900 -0.051 0.000 1.116 142 Y CA 2.611 60.693 58.100 -0.031 0.000 2.132 142 Y CB -1.734 36.721 38.460 -0.009 0.000 0.967 142 Y HN 0.578 nan 8.280 nan 0.000 0.470 143 Q N 0.615 120.458 119.800 0.073 0.000 2.061 143 Q HA -0.196 4.144 4.340 -0.000 0.000 0.204 143 Q C 1.585 177.572 176.000 -0.022 0.000 0.984 143 Q CA 2.070 57.893 55.803 0.033 0.000 0.846 143 Q CB -0.122 28.628 28.738 0.021 0.000 0.902 143 Q HN 0.612 nan 8.270 nan 0.000 0.421 144 N N 0.003 118.658 118.700 -0.075 0.000 2.409 144 N HA -0.027 4.713 4.740 -0.000 0.000 0.179 144 N C 1.555 176.934 175.510 -0.219 0.000 1.032 144 N CA 0.739 53.711 53.050 -0.130 0.000 0.898 144 N CB -0.024 38.368 38.487 -0.159 0.000 0.971 144 N HN 0.353 nan 8.380 nan 0.000 0.441 145 I N 0.015 120.460 120.570 -0.208 0.000 2.179 145 I HA -0.214 3.956 4.170 -0.000 0.000 0.242 145 I C 1.903 177.899 176.117 -0.202 0.000 1.088 145 I CA 0.749 61.863 61.300 -0.310 0.000 1.357 145 I CB -0.297 37.655 38.000 -0.080 0.000 1.051 145 I HN -0.086 nan 8.210 nan 0.000 0.409 146 V N 1.208 121.087 119.914 -0.059 0.000 2.282 146 V HA -0.333 3.787 4.120 -0.000 0.000 0.249 146 V C 2.452 178.523 176.094 -0.038 0.000 1.057 146 V CA 1.985 64.273 62.300 -0.020 0.000 1.032 146 V CB -0.754 31.077 31.823 0.015 0.000 0.645 146 V HN 0.411 nan 8.190 nan 0.000 0.447 147 K N 0.118 120.484 120.400 -0.056 0.000 2.103 147 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 147 K C 2.311 178.888 176.600 -0.038 0.000 1.048 147 K CA 1.484 57.754 56.287 -0.029 0.000 0.930 147 K CB -0.454 32.027 32.500 -0.031 0.000 0.716 147 K HN 0.496 nan 8.250 nan 0.000 0.444 148 A N 1.485 124.192 122.820 -0.189 0.000 1.902 148 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 148 A C 2.129 179.697 177.584 -0.027 0.000 1.181 148 A CA 1.363 53.251 52.037 -0.248 0.000 0.623 148 A CB -0.559 17.946 19.000 -0.826 0.000 0.818 148 A HN 0.179 nan 8.150 nan 0.000 0.443 149 I N -0.762 119.790 120.570 -0.031 0.000 2.252 149 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 149 I C 2.781 178.959 176.117 0.102 0.000 1.102 149 I CA 1.391 62.750 61.300 0.097 0.000 1.385 149 I CB -0.421 37.635 38.000 0.092 0.000 1.064 149 I HN 0.422 nan 8.210 nan 0.000 0.414 150 Q N -0.287 119.558 119.800 0.075 0.000 2.084 150 Q HA -0.268 4.072 4.340 -0.000 0.000 0.202 150 Q C 2.171 178.230 176.000 0.100 0.000 0.978 150 Q CA 1.970 57.816 55.803 0.072 0.000 0.844 150 Q CB -0.318 28.453 28.738 0.055 0.000 0.898 150 Q HN 0.525 nan 8.270 nan 0.000 0.426 151 Y N 0.703 121.008 120.300 0.007 0.000 2.181 151 Y HA -0.222 4.328 4.550 -0.000 0.000 0.288 151 Y C 2.180 178.101 175.900 0.036 0.000 1.146 151 Y CA 1.346 59.456 58.100 0.017 0.000 1.164 151 Y CB -0.318 38.149 38.460 0.011 0.000 0.982 151 Y HN 0.086 nan 8.280 nan 0.000 0.515 152 A N 0.429 123.423 122.820 0.291 0.000 1.902 152 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 152 A C 2.425 180.060 177.584 0.086 0.000 1.181 152 A CA 1.781 53.945 52.037 0.211 0.000 0.623 152 A CB -1.499 17.643 19.000 0.236 0.000 0.818 152 A HN 0.591 nan 8.150 nan 0.000 0.443 153 A N -0.022 122.839 122.820 0.069 0.000 1.908 153 A HA 0.094 4.413 4.320 -0.000 0.000 0.218 153 A C 2.506 180.083 177.584 -0.011 0.000 1.181 153 A CA 2.278 54.334 52.037 0.031 0.000 0.627 153 A CB -1.038 17.981 19.000 0.032 0.000 0.818 153 A HN 1.090 nan 8.150 nan 0.000 0.445 154 A N -0.607 122.183 122.820 -0.050 0.000 1.902 154 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 154 A C 2.110 179.625 177.584 -0.115 0.000 1.181 154 A CA 1.772 53.751 52.037 -0.096 0.000 0.623 154 A CB -0.319 18.587 19.000 -0.156 0.000 0.818 154 A HN 0.357 nan 8.150 nan 0.000 0.443 155 K N -0.114 120.200 120.400 -0.144 0.000 2.025 155 K HA -0.012 4.308 4.320 -0.000 0.000 0.207 155 K C 1.846 178.426 176.600 -0.032 0.000 1.049 155 K CA 1.280 57.506 56.287 -0.102 0.000 0.933 155 K CB -0.638 31.814 32.500 -0.080 0.000 0.714 155 K HN 0.604 nan 8.250 nan 0.000 0.438 156 I N 1.840 122.407 120.570 -0.005 0.000 2.226 156 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 156 I C 1.448 177.563 176.117 -0.002 0.000 1.100 156 I CA 1.138 62.444 61.300 0.011 0.000 1.374 156 I CB -0.337 37.680 38.000 0.028 0.000 1.057 156 I HN 0.120 nan 8.210 nan 0.000 0.413 157 N N 0.854 119.547 118.700 -0.012 0.000 2.512 157 N HA -0.062 4.678 4.740 -0.000 0.000 0.183 157 N C 1.643 177.142 175.510 -0.018 0.000 1.073 157 N CA 1.117 54.159 53.050 -0.014 0.000 0.911 157 N CB -0.268 38.209 38.487 -0.016 0.000 0.964 157 N HN 0.405 nan 8.380 nan 0.000 0.447 158 G N -0.613 108.172 108.800 -0.025 0.000 2.887 158 G HA2 0.026 3.986 3.960 -0.000 0.000 0.211 158 G HA3 0.026 3.986 3.960 -0.000 0.000 0.211 158 G C 1.521 176.412 174.900 -0.015 0.000 1.152 158 G CA -0.072 45.013 45.100 -0.025 0.000 0.769 158 G HN 0.095 nan 8.290 nan 0.000 0.541 159 V N 1.617 121.525 119.914 -0.009 0.000 2.237 159 V HA -0.024 4.096 4.120 -0.000 0.000 0.245 159 V C 0.276 176.370 176.094 -0.001 0.000 1.046 159 V CA 1.047 63.346 62.300 -0.001 0.000 1.007 159 V CB -1.467 30.360 31.823 0.006 0.000 0.638 159 V HN 0.295 nan 8.190 nan 0.000 0.445 160 P HA 0.000 nan 4.420 nan 0.000 0.216 160 P CA 0.000 63.100 63.100 -0.001 0.000 0.800 160 P CB 0.000 31.699 31.700 -0.001 0.000 0.726