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 2hmv_1_B DATA FIRST_RESID 7 DATA SEQUENCE KQFAVIGLGR FGGSIVKELH RMGHEVLAVD INEEKVNAYA SYATHAVIAN DATA SEQUENCE ATEENELLSL GIRNFEYVIV AIGANIQAST LTTLLLKELD IPNIWVKAQN DATA SEQUENCE YYHHKVLEKI GADRIIHPEK DMGVKIAQSL SDENV 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.098 176.600 -0.836 0.000 0.988 7 K CA 0.000 56.009 56.287 -0.463 0.000 0.838 7 K CB 0.000 32.345 32.500 -0.258 0.000 1.064 8 Q N 1.073 120.554 119.800 -0.530 0.000 2.330 8 Q HA 0.189 4.529 4.340 0.000 0.000 0.279 8 Q C -0.941 174.912 176.000 -0.246 0.000 1.024 8 Q CA 0.769 56.312 55.803 -0.434 0.000 0.900 8 Q CB 0.280 28.695 28.738 -0.538 0.000 1.221 8 Q HN 0.128 nan 8.270 nan 0.000 0.396 9 F N 0.317 120.445 119.950 0.298 0.000 2.529 9 F HA 0.604 5.131 4.527 0.000 0.000 0.320 9 F C -0.113 175.802 175.800 0.192 0.000 1.118 9 F CA -1.225 56.883 58.000 0.181 0.000 0.915 9 F CB 1.845 40.831 39.000 -0.023 0.000 1.161 9 F HN 0.469 nan 8.300 nan 0.000 0.445 10 A N 2.615 125.530 122.820 0.158 0.000 2.375 10 A HA 0.785 5.105 4.320 0.000 0.000 0.295 10 A C -1.741 175.767 177.584 -0.127 0.000 1.066 10 A CA -0.673 51.246 52.037 -0.198 0.000 0.722 10 A CB 1.242 19.814 19.000 -0.713 0.000 1.206 10 A HN 0.493 nan 8.150 nan 0.000 0.435 11 V N 4.170 124.011 119.914 -0.123 0.000 2.357 11 V HA 0.388 4.508 4.120 0.000 0.000 0.284 11 V C -0.319 175.707 176.094 -0.113 0.000 1.018 11 V CA -0.161 62.067 62.300 -0.120 0.000 0.841 11 V CB 1.216 32.946 31.823 -0.156 0.000 0.991 11 V HN 0.745 nan 8.190 nan 0.000 0.437 12 I N 4.498 125.019 120.570 -0.082 0.000 2.330 12 I HA 0.707 4.877 4.170 0.000 0.000 0.289 12 I C 0.666 176.764 176.117 -0.033 0.000 1.001 12 I CA -0.205 61.060 61.300 -0.059 0.000 1.193 12 I CB 1.456 39.429 38.000 -0.045 0.000 1.345 12 I HN 0.853 nan 8.210 nan 0.000 0.461 13 G N 6.537 115.313 108.800 -0.040 0.000 3.238 13 G HA2 -0.114 3.846 3.960 0.000 0.000 0.684 13 G HA3 -0.114 3.846 3.960 0.000 0.000 0.684 13 G C -0.767 174.089 174.900 -0.072 0.000 1.156 13 G CA -0.974 44.113 45.100 -0.022 0.000 1.048 13 G HN 0.566 nan 8.290 nan 0.000 0.462 14 L N 2.985 124.152 121.223 -0.094 0.000 2.783 14 L HA 0.485 4.825 4.340 0.000 0.000 0.235 14 L C 1.504 178.297 176.870 -0.128 0.000 1.260 14 L CA -0.012 54.690 54.840 -0.230 0.000 1.184 14 L CB 0.029 41.922 42.059 -0.277 0.000 1.472 14 L HN 0.669 nan 8.230 nan 0.000 0.426 15 G N 0.164 108.934 108.800 -0.051 0.000 2.531 15 G HA2 0.218 4.178 3.960 0.000 0.000 0.253 15 G HA3 0.218 4.178 3.960 0.000 0.000 0.253 15 G C 0.844 175.763 174.900 0.032 0.000 1.439 15 G CA -0.398 44.722 45.100 0.033 0.000 1.056 15 G HN 0.351 nan 8.290 nan 0.000 0.555 16 R N -1.505 119.047 120.500 0.087 0.000 2.073 16 R HA -0.015 4.325 4.340 0.000 0.000 0.234 16 R C 2.252 178.608 176.300 0.093 0.000 1.134 16 R CA 1.440 57.597 56.100 0.096 0.000 0.952 16 R CB -0.480 29.882 30.300 0.103 0.000 0.850 16 R HN 0.418 nan 8.270 nan 0.000 0.433 17 F N 0.875 120.809 119.950 -0.026 0.000 2.039 17 F HA -0.027 4.500 4.527 0.000 0.000 0.294 17 F C 2.253 178.008 175.800 -0.076 0.000 1.130 17 F CA 1.882 59.861 58.000 -0.035 0.000 1.189 17 F CB -1.010 37.978 39.000 -0.020 0.000 0.983 17 F HN 0.008 nan 8.300 nan 0.000 0.471 18 G N -0.495 108.181 108.800 -0.206 0.000 2.440 18 G HA2 -0.206 3.754 3.960 0.000 0.000 0.218 18 G HA3 -0.206 3.754 3.960 0.000 0.000 0.218 18 G C 1.909 176.532 174.900 -0.462 0.000 1.154 18 G CA 0.740 45.614 45.100 -0.376 0.000 0.767 18 G HN 0.684 nan 8.290 nan 0.000 0.552 19 G N 0.270 108.756 108.800 -0.525 0.000 2.422 19 G HA2 -0.189 3.771 3.960 0.000 0.000 0.218 19 G HA3 -0.189 3.771 3.960 0.000 0.000 0.218 19 G C 2.078 176.714 174.900 -0.440 0.000 1.146 19 G CA 1.560 46.066 45.100 -0.990 0.000 0.769 19 G HN 0.505 nan 8.290 nan 0.000 0.547 20 S N 0.579 116.131 115.700 -0.247 0.000 2.370 20 S HA -0.172 4.298 4.470 0.000 0.000 0.226 20 S C 2.413 176.880 174.600 -0.221 0.000 1.033 20 S CA 1.545 59.647 58.200 -0.164 0.000 1.011 20 S CB -0.316 62.820 63.200 -0.108 0.000 0.852 20 S HN 0.552 nan 8.310 nan 0.000 0.457 21 I N 0.140 120.508 120.570 -0.337 0.000 2.546 21 I HA 0.004 4.174 4.170 0.000 0.000 0.255 21 I C 1.890 177.869 176.117 -0.231 0.000 1.163 21 I CA 1.125 62.237 61.300 -0.313 0.000 1.457 21 I CB -0.250 37.490 38.000 -0.434 0.000 1.092 21 I HN 0.151 nan 8.210 nan 0.000 0.434 22 V N 1.357 121.129 119.914 -0.236 0.000 2.358 22 V HA -0.217 3.903 4.120 0.000 0.000 0.246 22 V C 2.618 178.692 176.094 -0.033 0.000 1.047 22 V CA 2.159 64.385 62.300 -0.123 0.000 1.035 22 V CB -0.845 30.894 31.823 -0.140 0.000 0.658 22 V HN 0.426 nan 8.190 nan 0.000 0.452 23 K N -0.523 119.800 120.400 -0.128 0.000 2.097 23 K HA -0.166 4.154 4.320 0.000 0.000 0.206 23 K C 2.278 178.866 176.600 -0.021 0.000 1.049 23 K CA 1.226 57.387 56.287 -0.210 0.000 0.933 23 K CB -0.147 32.078 32.500 -0.458 0.000 0.717 23 K HN 0.324 nan 8.250 nan 0.000 0.442 24 E N 1.031 121.200 120.200 -0.051 0.000 2.047 24 E HA -0.117 4.233 4.350 0.000 0.000 0.191 24 E C 2.075 178.690 176.600 0.025 0.000 0.987 24 E CA 0.927 57.315 56.400 -0.020 0.000 0.799 24 E CB -0.128 29.537 29.700 -0.058 0.000 0.752 24 E HN 0.261 nan 8.360 nan 0.000 0.449 25 L N 0.210 121.440 121.223 0.012 0.000 2.042 25 L HA -0.253 4.087 4.340 0.000 0.000 0.210 25 L C 2.645 179.630 176.870 0.192 0.000 1.076 25 L CA 1.583 56.469 54.840 0.076 0.000 0.749 25 L CB -0.558 41.492 42.059 -0.014 0.000 0.893 25 L HN 0.235 nan 8.230 nan 0.000 0.432 26 H N 0.278 119.413 119.070 0.109 0.000 2.293 26 H HA -0.204 4.352 4.556 0.000 0.000 0.300 26 H C 2.426 177.817 175.328 0.106 0.000 1.082 26 H CA 1.992 58.128 56.048 0.146 0.000 1.308 26 H CB -0.040 29.866 29.762 0.240 0.000 1.375 26 H HN 0.048 nan 8.280 nan 0.000 0.495 27 R N -0.095 120.416 120.500 0.019 0.000 2.117 27 R HA -0.120 4.220 4.340 0.000 0.000 0.243 27 R C 1.502 177.749 176.300 -0.088 0.000 1.143 27 R CA 1.901 57.963 56.100 -0.063 0.000 0.968 27 R CB -0.137 30.176 30.300 0.021 0.000 0.863 27 R HN 0.412 nan 8.270 nan 0.000 0.444 28 M N -0.011 119.566 119.600 -0.039 0.000 2.639 28 M HA 0.134 4.614 4.480 0.000 0.000 0.220 28 M C 0.687 176.852 176.300 -0.224 0.000 1.155 28 M CA 0.679 55.938 55.300 -0.069 0.000 1.003 28 M CB 0.721 33.351 32.600 0.050 0.000 1.725 28 M HN 0.457 nan 8.290 nan 0.000 0.489 29 G N 0.837 109.522 108.800 -0.193 0.000 2.225 29 G HA2 -0.223 3.737 3.960 0.000 0.000 0.267 29 G HA3 -0.223 3.737 3.960 0.000 0.000 0.267 29 G C -0.223 174.556 174.900 -0.202 0.000 1.024 29 G CA 0.051 45.026 45.100 -0.209 0.000 0.784 29 G HN 0.585 nan 8.290 nan 0.000 0.507 30 H N 0.037 119.154 119.070 0.080 0.000 2.533 30 H HA 0.455 5.011 4.556 0.000 0.000 0.343 30 H C 0.298 175.746 175.328 0.201 0.000 1.160 30 H CA -0.509 55.636 56.048 0.162 0.000 1.218 30 H CB 1.288 31.190 29.762 0.233 0.000 1.566 30 H HN 0.453 nan 8.280 nan 0.000 0.522 31 E N 1.132 121.543 120.200 0.350 0.000 2.301 31 E HA 0.441 4.791 4.350 0.000 0.000 0.275 31 E C -0.805 175.996 176.600 0.335 0.000 1.030 31 E CA -0.615 55.953 56.400 0.280 0.000 0.852 31 E CB 1.517 31.328 29.700 0.186 0.000 1.060 31 E HN 0.157 nan 8.360 nan 0.000 0.401 32 V N 3.361 123.455 119.914 0.299 0.000 2.851 32 V HA 0.188 4.308 4.120 0.000 0.000 0.307 32 V C -0.709 175.526 176.094 0.236 0.000 1.129 32 V CA -0.839 61.634 62.300 0.289 0.000 0.932 32 V CB 1.933 33.882 31.823 0.209 0.000 1.024 32 V HN 0.598 nan 8.190 nan 0.000 0.426 33 L N 4.023 125.375 121.223 0.215 0.000 2.260 33 L HA 0.780 5.120 4.340 0.000 0.000 0.289 33 L C 0.320 177.194 176.870 0.007 0.000 1.057 33 L CA -0.170 54.735 54.840 0.108 0.000 0.811 33 L CB 1.101 43.123 42.059 -0.062 0.000 1.184 33 L HN 0.917 nan 8.230 nan 0.000 0.429 34 A N 5.492 128.334 122.820 0.038 0.000 2.292 34 A HA 0.650 4.970 4.320 0.000 0.000 0.319 34 A C -1.012 176.567 177.584 -0.009 0.000 1.206 34 A CA -0.435 51.600 52.037 -0.003 0.000 0.835 34 A CB 1.717 20.740 19.000 0.038 0.000 1.164 34 A HN 0.577 nan 8.150 nan 0.000 0.505 35 V N 2.280 122.169 119.914 -0.042 0.000 2.971 35 V HA 0.808 4.928 4.120 0.000 0.000 0.309 35 V C -1.872 174.207 176.094 -0.024 0.000 1.130 35 V CA -0.488 61.795 62.300 -0.029 0.000 0.964 35 V CB 2.067 33.857 31.823 -0.055 0.000 1.029 35 V HN 1.064 nan 8.190 nan 0.000 0.427 36 D N 2.920 123.318 120.400 -0.002 0.000 2.663 36 D HA 0.301 4.941 4.640 0.000 0.000 0.233 36 D C 0.686 176.994 176.300 0.013 0.000 1.240 36 D CA -0.061 53.942 54.000 0.005 0.000 0.774 36 D CB 2.105 42.916 40.800 0.019 0.000 1.443 36 D HN 0.619 nan 8.370 nan 0.000 0.441 37 I N -0.299 120.279 120.570 0.014 0.000 2.928 37 I HA 0.128 4.298 4.170 0.000 0.000 0.266 37 I C 0.617 176.746 176.117 0.020 0.000 1.234 37 I CA 0.214 61.523 61.300 0.014 0.000 1.483 37 I CB -0.219 37.789 38.000 0.012 0.000 1.097 37 I HN 0.011 nan 8.210 nan 0.000 0.455 38 N N 2.348 121.064 118.700 0.026 0.000 2.426 38 N HA 0.042 4.782 4.740 0.000 0.000 0.257 38 N C 1.081 176.614 175.510 0.038 0.000 1.002 38 N CA -0.378 52.691 53.050 0.031 0.000 0.942 38 N CB 0.949 39.458 38.487 0.036 0.000 1.112 38 N HN 0.367 nan 8.380 nan 0.000 0.499 39 E N 2.231 122.450 120.200 0.031 0.000 2.118 39 E HA -0.312 4.038 4.350 0.000 0.000 0.195 39 E C 1.031 177.654 176.600 0.039 0.000 0.992 39 E CA 1.222 57.641 56.400 0.032 0.000 0.804 39 E CB -0.128 29.586 29.700 0.022 0.000 0.741 39 E HN 0.785 nan 8.360 nan 0.000 0.458 40 E N 0.811 121.033 120.200 0.037 0.000 2.118 40 E HA -0.206 4.145 4.350 0.000 0.000 0.195 40 E C 1.904 178.542 176.600 0.062 0.000 0.992 40 E CA 1.105 57.527 56.400 0.038 0.000 0.804 40 E CB 0.184 29.903 29.700 0.032 0.000 0.741 40 E HN 0.089 nan 8.360 nan 0.000 0.458 41 K N 0.089 120.541 120.400 0.086 0.000 2.062 41 K HA -0.064 4.257 4.320 0.000 0.000 0.205 41 K C 2.186 178.906 176.600 0.200 0.000 1.051 41 K CA 0.758 57.137 56.287 0.153 0.000 0.941 41 K CB -0.443 32.132 32.500 0.124 0.000 0.719 41 K HN 0.107 nan 8.250 nan 0.000 0.440 42 V N 2.729 122.718 119.914 0.125 0.000 2.332 42 V HA -0.256 3.864 4.120 0.000 0.000 0.248 42 V C 1.971 178.133 176.094 0.113 0.000 1.055 42 V CA 1.701 64.073 62.300 0.120 0.000 1.038 42 V CB -0.547 31.318 31.823 0.069 0.000 0.651 42 V HN 0.298 nan 8.190 nan 0.000 0.450 43 N N 0.718 119.458 118.700 0.067 0.000 2.142 43 N HA -0.098 4.642 4.740 0.000 0.000 0.186 43 N C 1.901 177.410 175.510 -0.002 0.000 1.023 43 N CA 1.618 54.682 53.050 0.024 0.000 0.852 43 N CB -0.528 37.961 38.487 0.004 0.000 0.998 43 N HN 0.490 nan 8.380 nan 0.000 0.424 44 A N -0.281 122.532 122.820 -0.012 0.000 2.076 44 A HA -0.134 4.186 4.320 0.000 0.000 0.220 44 A C 0.868 178.222 177.584 -0.384 0.000 1.160 44 A CA 1.167 53.092 52.037 -0.187 0.000 0.653 44 A CB -0.493 18.380 19.000 -0.212 0.000 0.801 44 A HN 0.409 nan 8.150 nan 0.000 0.455 45 Y N -2.175 118.187 120.300 0.103 0.000 2.641 45 Y HA 0.451 5.001 4.550 0.000 0.000 0.248 45 Y C 2.113 178.077 175.900 0.106 0.000 1.170 45 Y CA -0.202 58.014 58.100 0.192 0.000 1.201 45 Y CB -0.072 38.455 38.460 0.112 0.000 1.232 45 Y HN 0.244 nan 8.280 nan 0.000 0.537 46 A N 0.319 123.193 122.820 0.090 0.000 1.940 46 A HA -0.232 4.088 4.320 0.000 0.000 0.219 46 A C 2.317 179.846 177.584 -0.093 0.000 1.176 46 A CA 2.269 54.309 52.037 0.006 0.000 0.631 46 A CB -0.819 18.164 19.000 -0.028 0.000 0.814 46 A HN 0.419 nan 8.150 nan 0.000 0.446 47 S N -1.889 113.679 115.700 -0.221 0.000 2.515 47 S HA -0.068 4.402 4.470 0.000 0.000 0.231 47 S C 1.473 175.686 174.600 -0.646 0.000 0.987 47 S CA 1.062 59.005 58.200 -0.427 0.000 0.936 47 S CB -0.654 62.211 63.200 -0.560 0.000 0.766 47 S HN 0.641 nan 8.310 nan 0.000 0.528 48 Y N 1.490 121.631 120.300 -0.265 0.000 2.481 48 Y HA 0.585 5.135 4.550 0.000 0.000 0.258 48 Y C 1.371 177.097 175.900 -0.289 0.000 1.103 48 Y CA -0.121 57.688 58.100 -0.484 0.000 1.287 48 Y CB 0.065 38.445 38.460 -0.133 0.000 1.108 48 Y HN 0.393 nan 8.280 nan 0.000 0.529 49 A N -0.237 122.604 122.820 0.035 0.000 2.306 49 A HA 0.419 4.739 4.320 0.000 0.000 0.330 49 A C 1.088 178.719 177.584 0.078 0.000 1.146 49 A CA -0.197 51.899 52.037 0.098 0.000 0.827 49 A CB 0.529 19.604 19.000 0.125 0.000 1.178 49 A HN 0.210 nan 8.150 nan 0.000 0.490 50 T N 0.757 115.413 114.554 0.169 0.000 2.708 50 T HA -0.036 4.314 4.350 0.000 0.000 0.266 50 T C 0.139 174.922 174.700 0.138 0.000 1.037 50 T CA 2.050 64.274 62.100 0.206 0.000 1.146 50 T CB -0.352 68.714 68.868 0.329 0.000 0.865 50 T HN 0.725 nan 8.240 nan 0.000 0.435 51 H N -0.839 118.280 119.070 0.082 0.000 2.877 51 H HA 0.652 5.208 4.556 0.000 0.000 0.347 51 H C -0.916 174.447 175.328 0.057 0.000 1.042 51 H CA -0.793 55.294 56.048 0.066 0.000 1.276 51 H CB 1.330 31.140 29.762 0.079 0.000 1.681 51 H HN 0.225 nan 8.280 nan 0.000 0.521 52 A N 3.293 126.177 122.820 0.106 0.000 2.273 52 A HA 0.657 4.977 4.320 0.000 0.000 0.315 52 A C -0.959 176.669 177.584 0.074 0.000 1.256 52 A CA -0.590 51.497 52.037 0.084 0.000 0.851 52 A CB 0.420 19.461 19.000 0.070 0.000 1.172 52 A HN 0.426 nan 8.150 nan 0.000 0.508 53 V N 3.972 123.925 119.914 0.064 0.000 2.604 53 V HA 0.385 4.505 4.120 0.000 0.000 0.305 53 V C -0.099 176.013 176.094 0.031 0.000 1.043 53 V CA -0.440 61.890 62.300 0.050 0.000 0.888 53 V CB 1.801 33.655 31.823 0.052 0.000 0.995 53 V HN 0.790 nan 8.190 nan 0.000 0.429 54 I N 3.961 124.549 120.570 0.029 0.000 2.416 54 I HA 0.667 4.838 4.170 0.000 0.000 0.288 54 I C 0.421 176.547 176.117 0.016 0.000 1.051 54 I CA 0.361 61.675 61.300 0.023 0.000 1.375 54 I CB 1.056 39.069 38.000 0.023 0.000 1.407 54 I HN 0.829 nan 8.210 nan 0.000 0.516 55 A N 5.475 128.301 122.820 0.010 0.000 2.599 55 A HA 0.421 4.741 4.320 0.000 0.000 0.294 55 A C -1.303 176.282 177.584 0.002 0.000 1.055 55 A CA -0.754 51.286 52.037 0.004 0.000 0.683 55 A CB 1.433 20.432 19.000 -0.001 0.000 1.278 55 A HN 0.590 nan 8.150 nan 0.000 0.412 56 N N 1.311 120.012 118.700 0.002 0.000 2.462 56 N HA 0.433 5.173 4.740 0.000 0.000 0.242 56 N C 0.943 176.452 175.510 -0.002 0.000 1.010 56 N CA 0.268 53.319 53.050 0.002 0.000 0.939 56 N CB 1.545 40.034 38.487 0.004 0.000 1.127 56 N HN 0.837 nan 8.380 nan 0.000 0.509 57 A N 2.506 125.323 122.820 -0.004 0.000 2.178 57 A HA -0.123 4.197 4.320 0.000 0.000 0.218 57 A C 1.749 179.331 177.584 -0.003 0.000 1.157 57 A CA 1.831 53.863 52.037 -0.008 0.000 0.689 57 A CB -0.653 18.341 19.000 -0.010 0.000 0.787 57 A HN 0.759 nan 8.150 nan 0.000 0.465 58 T N -2.725 111.829 114.554 0.001 0.000 3.088 58 T HA 0.069 4.419 4.350 0.000 0.000 0.259 58 T C 0.326 175.027 174.700 0.001 0.000 1.122 58 T CA 0.192 62.294 62.100 0.002 0.000 1.095 58 T CB -0.021 68.850 68.868 0.004 0.000 0.930 58 T HN 0.288 nan 8.240 nan 0.000 0.508 59 E N 2.022 122.223 120.200 0.000 0.000 2.089 59 E HA 0.217 4.567 4.350 0.000 0.000 0.284 59 E C 0.635 177.236 176.600 0.000 0.000 1.023 59 E CA -0.126 56.275 56.400 0.001 0.000 0.819 59 E CB 1.173 30.874 29.700 0.002 0.000 1.076 59 E HN 0.574 nan 8.360 nan 0.000 0.396 60 E N 2.502 122.703 120.200 0.001 0.000 2.097 60 E HA -0.255 4.095 4.350 0.000 0.000 0.196 60 E C 1.566 178.167 176.600 0.002 0.000 1.000 60 E CA 1.317 57.718 56.400 0.001 0.000 0.804 60 E CB 0.071 29.772 29.700 0.002 0.000 0.740 60 E HN 0.487 nan 8.360 nan 0.000 0.454 61 N N 1.218 119.919 118.700 0.003 0.000 2.166 61 N HA -0.224 4.516 4.740 0.000 0.000 0.186 61 N C 1.359 176.872 175.510 0.005 0.000 1.019 61 N CA 1.291 54.343 53.050 0.004 0.000 0.856 61 N CB -0.311 38.179 38.487 0.005 0.000 0.993 61 N HN 0.292 nan 8.380 nan 0.000 0.426 62 E N -0.182 120.020 120.200 0.003 0.000 2.274 62 E HA -0.019 4.331 4.350 0.000 0.000 0.194 62 E C 1.658 178.258 176.600 -0.000 0.000 0.996 62 E CA 0.218 56.620 56.400 0.003 0.000 0.840 62 E CB 0.044 29.746 29.700 0.002 0.000 0.772 62 E HN 0.170 nan 8.360 nan 0.000 0.491 63 L N 0.434 121.656 121.223 -0.002 0.000 2.156 63 L HA -0.094 4.246 4.340 0.000 0.000 0.208 63 L C 1.963 178.835 176.870 0.003 0.000 1.095 63 L CA 1.337 56.173 54.840 -0.007 0.000 0.770 63 L CB -0.146 41.909 42.059 -0.007 0.000 0.914 63 L HN 0.140 nan 8.230 nan 0.000 0.439 64 L N -1.540 119.688 121.223 0.008 0.000 2.131 64 L HA -0.084 4.256 4.340 0.000 0.000 0.206 64 L C 2.471 179.352 176.870 0.018 0.000 1.087 64 L CA 1.145 55.994 54.840 0.015 0.000 0.767 64 L CB -0.700 41.366 42.059 0.011 0.000 0.917 64 L HN 0.350 nan 8.230 nan 0.000 0.441 65 S N -0.145 115.564 115.700 0.015 0.000 2.474 65 S HA -0.130 4.340 4.470 0.000 0.000 0.235 65 S C 1.828 176.442 174.600 0.023 0.000 0.997 65 S CA 0.581 58.792 58.200 0.017 0.000 0.949 65 S CB -0.307 62.902 63.200 0.015 0.000 0.766 65 S HN 0.249 nan 8.310 nan 0.000 0.517 66 L N 1.683 122.919 121.223 0.021 0.000 2.209 66 L HA 0.373 4.713 4.340 0.000 0.000 0.207 66 L C 1.853 178.758 176.870 0.059 0.000 1.094 66 L CA 1.546 56.399 54.840 0.022 0.000 0.790 66 L CB -0.925 41.127 42.059 -0.011 0.000 0.932 66 L HN 0.573 nan 8.230 nan 0.000 0.447 67 G N -0.937 107.904 108.800 0.068 0.000 2.136 67 G HA2 -0.336 3.624 3.960 0.000 0.000 0.242 67 G HA3 -0.336 3.624 3.960 0.000 0.000 0.242 67 G C 1.048 176.082 174.900 0.223 0.000 0.989 67 G CA 0.480 45.652 45.100 0.120 0.000 0.682 67 G HN 0.346 nan 8.290 nan 0.000 0.522 68 I N 1.520 122.157 120.570 0.111 0.000 2.315 68 I HA -0.191 3.979 4.170 0.000 0.000 0.251 68 I C 2.756 178.987 176.117 0.191 0.000 1.125 68 I CA 2.546 63.878 61.300 0.053 0.000 1.392 68 I CB -0.143 37.812 38.000 -0.075 0.000 1.065 68 I HN 0.561 nan 8.210 nan 0.000 0.424 69 R N -0.100 120.475 120.500 0.125 0.000 2.293 69 R HA -0.122 4.218 4.340 0.000 0.000 0.219 69 R C 1.320 177.681 176.300 0.102 0.000 1.091 69 R CA 1.915 58.068 56.100 0.089 0.000 1.004 69 R CB -1.251 29.077 30.300 0.046 0.000 0.865 69 R HN 0.488 nan 8.270 nan 0.000 0.469 70 N N -0.562 118.233 118.700 0.159 0.000 2.336 70 N HA 0.093 4.833 4.740 0.000 0.000 0.189 70 N C -0.889 174.578 175.510 -0.071 0.000 1.113 70 N CA -0.338 52.722 53.050 0.016 0.000 0.858 70 N CB 0.212 38.654 38.487 -0.076 0.000 0.970 70 N HN 0.004 nan 8.380 nan 0.000 0.471 71 F N 0.959 120.878 119.950 -0.051 0.000 2.385 71 F HA 0.221 4.748 4.527 0.000 0.000 0.336 71 F C 1.645 177.404 175.800 -0.067 0.000 1.100 71 F CA -0.769 57.199 58.000 -0.054 0.000 1.116 71 F CB 1.104 40.086 39.000 -0.029 0.000 1.166 71 F HN -0.107 nan 8.300 nan 0.000 0.511 72 E N 1.486 121.730 120.200 0.073 0.000 2.112 72 E HA -0.098 4.252 4.350 0.000 0.000 0.190 72 E C -0.710 175.806 176.600 -0.139 0.000 0.979 72 E CA 1.191 57.581 56.400 -0.017 0.000 0.814 72 E CB 0.114 29.848 29.700 0.057 0.000 0.762 72 E HN 0.462 nan 8.360 nan 0.000 0.460 73 Y N -0.815 119.486 120.300 0.001 0.000 2.373 73 Y HA 0.347 4.897 4.550 0.000 0.000 0.336 73 Y C -0.395 175.487 175.900 -0.031 0.000 0.979 73 Y CA -0.816 57.238 58.100 -0.077 0.000 1.080 73 Y CB 1.959 40.351 38.460 -0.112 0.000 1.190 73 Y HN -0.392 nan 8.280 nan 0.000 0.446 74 V N 5.466 125.384 119.914 0.007 0.000 2.531 74 V HA 0.455 4.575 4.120 0.000 0.000 0.301 74 V C -0.747 175.335 176.094 -0.020 0.000 1.034 74 V CA -0.744 61.542 62.300 -0.023 0.000 0.865 74 V CB 1.691 33.488 31.823 -0.043 0.000 0.995 74 V HN 0.480 nan 8.190 nan 0.000 0.424 75 I N 5.225 125.783 120.570 -0.020 0.000 2.339 75 I HA 0.371 4.541 4.170 0.000 0.000 0.290 75 I C 0.014 176.163 176.117 0.053 0.000 0.994 75 I CA -0.264 61.066 61.300 0.050 0.000 1.191 75 I CB 1.796 39.807 38.000 0.019 0.000 1.343 75 I HN 0.290 nan 8.210 nan 0.000 0.458 76 V N 6.307 126.281 119.914 0.100 0.000 2.334 76 V HA 0.503 4.623 4.120 0.000 0.000 0.267 76 V C 0.828 177.002 176.094 0.134 0.000 1.040 76 V CA -0.289 62.059 62.300 0.080 0.000 0.866 76 V CB 0.884 32.745 31.823 0.063 0.000 1.019 76 V HN 0.887 nan 8.190 nan 0.000 0.468 77 A N 6.238 129.137 122.820 0.131 0.000 2.701 77 A HA 0.452 4.772 4.320 0.000 0.000 0.297 77 A C 0.415 178.083 177.584 0.139 0.000 1.197 77 A CA -0.349 51.819 52.037 0.219 0.000 0.963 77 A CB -0.121 19.033 19.000 0.256 0.000 1.175 77 A HN 0.576 nan 8.150 nan 0.000 0.531 78 I N 0.400 121.028 120.570 0.096 0.000 2.813 78 I HA 0.155 4.325 4.170 0.000 0.000 0.287 78 I C 1.361 177.526 176.117 0.079 0.000 1.196 78 I CA 0.576 61.919 61.300 0.071 0.000 1.421 78 I CB 0.246 38.283 38.000 0.062 0.000 1.365 78 I HN 0.269 nan 8.210 nan 0.000 0.591 79 G N 3.708 112.542 108.800 0.057 0.000 2.992 79 G HA2 0.308 4.268 3.960 0.000 0.000 0.201 79 G HA3 0.308 4.268 3.960 0.000 0.000 0.201 79 G C 1.258 176.171 174.900 0.021 0.000 2.057 79 G CA 0.490 45.617 45.100 0.045 0.000 0.800 79 G HN 0.648 nan 8.290 nan 0.000 0.700 80 A N 0.232 123.059 122.820 0.011 0.000 1.958 80 A HA -0.120 4.200 4.320 0.000 0.000 0.221 80 A C 1.686 179.254 177.584 -0.026 0.000 1.178 80 A CA 1.545 53.578 52.037 -0.006 0.000 0.642 80 A CB -0.665 18.336 19.000 0.002 0.000 0.816 80 A HN 0.375 nan 8.150 nan 0.000 0.453 81 N N 0.868 119.559 118.700 -0.016 0.000 2.744 81 N HA 0.141 4.881 4.740 0.000 0.000 0.290 81 N C 0.805 176.282 175.510 -0.056 0.000 1.206 81 N CA 0.034 53.069 53.050 -0.026 0.000 1.119 81 N CB -0.288 38.195 38.487 -0.008 0.000 1.449 81 N HN 0.516 nan 8.380 nan 0.000 0.514 82 I N 0.988 121.485 120.570 -0.122 0.000 2.264 82 I HA -0.353 3.817 4.170 0.000 0.000 0.248 82 I C 2.087 178.105 176.117 -0.166 0.000 1.111 82 I CA 1.150 62.286 61.300 -0.273 0.000 1.382 82 I CB -0.000 37.761 38.000 -0.397 0.000 1.060 82 I HN 0.486 nan 8.210 nan 0.000 0.418 83 Q N 0.599 120.347 119.800 -0.087 0.000 2.084 83 Q HA -0.194 4.146 4.340 0.000 0.000 0.202 83 Q C 2.522 178.515 176.000 -0.012 0.000 0.978 83 Q CA 1.780 57.559 55.803 -0.040 0.000 0.844 83 Q CB -0.284 28.438 28.738 -0.027 0.000 0.898 83 Q HN 0.595 nan 8.270 nan 0.000 0.426 84 A N 0.488 123.304 122.820 -0.008 0.000 1.902 84 A HA -0.215 4.105 4.320 0.000 0.000 0.217 84 A C 2.187 179.788 177.584 0.028 0.000 1.181 84 A CA 1.732 53.774 52.037 0.008 0.000 0.623 84 A CB -0.767 18.238 19.000 0.008 0.000 0.818 84 A HN 0.330 nan 8.150 nan 0.000 0.443 85 S N -0.617 115.109 115.700 0.044 0.000 2.351 85 S HA -0.208 4.262 4.470 0.000 0.000 0.220 85 S C 2.347 177.020 174.600 0.122 0.000 1.035 85 S CA 2.786 61.049 58.200 0.105 0.000 1.031 85 S CB -0.817 62.502 63.200 0.199 0.000 0.928 85 S HN 0.827 nan 8.310 nan 0.000 0.433 86 T N 0.360 114.998 114.554 0.140 0.000 2.867 86 T HA -0.060 4.290 4.350 0.000 0.000 0.268 86 T C 1.835 176.566 174.700 0.051 0.000 1.057 86 T CA 1.406 63.574 62.100 0.112 0.000 1.136 86 T CB -0.555 68.381 68.868 0.113 0.000 0.874 86 T HN 0.278 nan 8.240 nan 0.000 0.466 87 L N 1.553 122.796 121.223 0.034 0.000 2.056 87 L HA 0.084 4.424 4.340 0.000 0.000 0.207 87 L C 2.638 179.519 176.870 0.018 0.000 1.078 87 L CA 2.140 56.992 54.840 0.019 0.000 0.749 87 L CB -1.403 40.663 42.059 0.011 0.000 0.901 87 L HN 0.279 nan 8.230 nan 0.000 0.433 88 T N -1.133 113.435 114.554 0.022 0.000 2.720 88 T HA -0.209 4.141 4.350 0.000 0.000 0.268 88 T C 1.805 176.514 174.700 0.015 0.000 1.037 88 T CA 2.049 64.159 62.100 0.016 0.000 1.144 88 T CB -0.551 68.328 68.868 0.018 0.000 0.864 88 T HN 0.677 nan 8.240 nan 0.000 0.444 89 T N 0.727 115.295 114.554 0.024 0.000 2.951 89 T HA -0.004 4.346 4.350 0.000 0.000 0.268 89 T C 1.921 176.627 174.700 0.010 0.000 1.073 89 T CA 0.489 62.599 62.100 0.017 0.000 1.134 89 T CB -0.386 68.491 68.868 0.015 0.000 0.884 89 T HN 0.073 nan 8.240 nan 0.000 0.479 90 L N 0.585 121.815 121.223 0.011 0.000 2.093 90 L HA 0.283 4.623 4.340 0.000 0.000 0.208 90 L C 2.442 179.315 176.870 0.004 0.000 1.085 90 L CA 1.347 56.190 54.840 0.006 0.000 0.755 90 L CB -0.839 41.224 42.059 0.007 0.000 0.904 90 L HN 0.358 nan 8.230 nan 0.000 0.435 91 L N -1.772 119.454 121.223 0.004 0.000 2.072 91 L HA -0.202 4.138 4.340 0.000 0.000 0.205 91 L C 2.402 179.273 176.870 0.001 0.000 1.079 91 L CA 0.908 55.750 54.840 0.002 0.000 0.752 91 L CB -0.487 41.573 42.059 0.001 0.000 0.906 91 L HN 0.218 nan 8.230 nan 0.000 0.436 92 L N -0.084 121.140 121.223 0.001 0.000 2.131 92 L HA -0.221 4.119 4.340 0.000 0.000 0.210 92 L C 2.626 179.496 176.870 0.001 0.000 1.092 92 L CA 0.984 55.824 54.840 -0.000 0.000 0.759 92 L CB -0.444 41.615 42.059 -0.001 0.000 0.903 92 L HN 0.189 nan 8.230 nan 0.000 0.435 93 K N 0.730 121.131 120.400 0.002 0.000 2.097 93 K HA -0.165 4.155 4.320 0.000 0.000 0.205 93 K C 1.859 178.458 176.600 -0.001 0.000 1.050 93 K CA 1.371 57.658 56.287 -0.000 0.000 0.938 93 K CB -0.035 32.465 32.500 -0.000 0.000 0.718 93 K HN 0.298 nan 8.250 nan 0.000 0.442 94 E N -0.138 120.062 120.200 -0.000 0.000 2.150 94 E HA -0.106 4.244 4.350 0.000 0.000 0.193 94 E C 1.322 177.922 176.600 -0.000 0.000 0.985 94 E CA 0.937 57.337 56.400 -0.001 0.000 0.814 94 E CB -0.033 29.667 29.700 -0.000 0.000 0.752 94 E HN 0.285 nan 8.360 nan 0.000 0.466 95 L N 0.618 121.842 121.223 0.001 0.000 2.612 95 L HA 0.022 4.362 4.340 0.000 0.000 0.230 95 L C -0.333 176.537 176.870 0.000 0.000 1.140 95 L CA -0.032 54.810 54.840 0.003 0.000 0.896 95 L CB -0.219 41.845 42.059 0.008 0.000 1.065 95 L HN 0.030 nan 8.230 nan 0.000 0.447 96 D N 0.205 120.603 120.400 -0.003 0.000 2.751 96 D HA -0.184 4.456 4.640 0.000 0.000 0.233 96 D C 0.098 176.389 176.300 -0.015 0.000 1.149 96 D CA 0.497 54.492 54.000 -0.009 0.000 0.682 96 D CB -0.640 40.154 40.800 -0.010 0.000 1.068 96 D HN 0.044 nan 8.370 nan 0.000 0.429 97 I N -0.140 120.422 120.570 -0.012 0.000 2.741 97 I HA -0.049 4.121 4.170 0.000 0.000 0.288 97 I C -0.616 175.468 176.117 -0.054 0.000 1.192 97 I CA -1.124 60.163 61.300 -0.022 0.000 1.426 97 I CB 0.063 38.055 38.000 -0.013 0.000 1.367 97 I HN -0.062 nan 8.210 nan 0.000 0.563 98 P HA -0.136 nan 4.420 nan 0.000 0.215 98 P C -0.443 176.748 177.300 -0.181 0.000 1.157 98 P CA 1.517 64.534 63.100 -0.138 0.000 0.874 98 P CB 0.242 31.829 31.700 -0.187 0.000 0.790 99 N N -0.844 117.684 118.700 -0.286 0.000 2.519 99 N HA 0.376 5.116 4.740 0.000 0.000 0.286 99 N C -1.023 174.413 175.510 -0.123 0.000 1.079 99 N CA -0.431 52.468 53.050 -0.252 0.000 0.878 99 N CB 1.497 39.548 38.487 -0.727 0.000 1.375 99 N HN -0.002 nan 8.380 nan 0.000 0.514 100 I N 0.866 121.490 120.570 0.091 0.000 2.382 100 I HA 0.582 4.752 4.170 0.000 0.000 0.286 100 I C -1.370 174.976 176.117 0.382 0.000 1.002 100 I CA -0.661 60.718 61.300 0.132 0.000 1.135 100 I CB 0.668 38.708 38.000 0.066 0.000 1.288 100 I HN 0.392 nan 8.210 nan 0.000 0.448 101 W N 6.619 127.938 121.300 0.032 0.000 2.478 101 W HA 0.625 5.285 4.660 0.000 0.000 0.318 101 W C -0.887 175.642 176.519 0.016 0.000 1.062 101 W CA -1.043 56.321 57.345 0.032 0.000 1.210 101 W CB 1.621 31.132 29.460 0.085 0.000 1.325 101 W HN 0.128 nan 8.180 nan 0.000 0.496 102 V N 2.788 122.795 119.914 0.154 0.000 2.709 102 V HA 0.345 4.465 4.120 0.000 0.000 0.308 102 V C -0.056 175.991 176.094 -0.078 0.000 1.062 102 V CA -1.780 60.542 62.300 0.036 0.000 0.901 102 V CB 1.841 33.623 31.823 -0.067 0.000 1.003 102 V HN 0.377 nan 8.190 nan 0.000 0.425 103 K N 2.898 123.263 120.400 -0.058 0.000 2.339 103 K HA 0.644 4.964 4.320 0.000 0.000 0.286 103 K C -0.006 176.417 176.600 -0.295 0.000 1.050 103 K CA -0.183 55.956 56.287 -0.246 0.000 0.956 103 K CB 1.017 33.349 32.500 -0.279 0.000 0.990 103 K HN 0.932 nan 8.250 nan 0.000 0.475 104 A N 3.651 126.190 122.820 -0.468 0.000 2.309 104 A HA 0.116 4.436 4.320 0.000 0.000 0.298 104 A C 0.581 178.110 177.584 -0.092 0.000 1.165 104 A CA -0.519 51.252 52.037 -0.443 0.000 0.821 104 A CB 1.376 19.990 19.000 -0.643 0.000 1.102 104 A HN 0.935 nan 8.150 nan 0.000 0.500 105 Q N 1.303 121.309 119.800 0.342 0.000 2.163 105 Q HA 0.016 4.356 4.340 0.000 0.000 0.198 105 Q C 0.284 176.388 176.000 0.173 0.000 0.954 105 Q CA 1.980 57.907 55.803 0.207 0.000 0.851 105 Q CB 0.084 28.913 28.738 0.151 0.000 0.928 105 Q HN 0.988 nan 8.270 nan 0.000 0.459 106 N N -3.713 115.140 118.700 0.254 0.000 3.277 106 N HA -0.001 4.739 4.740 0.000 0.000 0.278 106 N C -0.338 175.370 175.510 0.330 0.000 1.544 106 N CA -0.474 52.719 53.050 0.239 0.000 0.869 106 N CB -0.536 38.030 38.487 0.133 0.000 1.584 106 N HN -0.108 nan 8.380 nan 0.000 0.564 107 Y N -0.053 120.320 120.300 0.122 0.000 2.097 107 Y HA -0.150 4.400 4.550 0.000 0.000 0.282 107 Y C 1.444 177.507 175.900 0.273 0.000 1.152 107 Y CA 1.866 60.037 58.100 0.119 0.000 1.136 107 Y CB -0.500 37.943 38.460 -0.028 0.000 0.975 107 Y HN 0.568 nan 8.280 nan 0.000 0.498 108 Y N -0.183 120.112 120.300 -0.008 0.000 2.165 108 Y HA -0.273 4.277 4.550 0.000 0.000 0.286 108 Y C 2.882 178.791 175.900 0.015 0.000 1.155 108 Y CA 1.565 59.608 58.100 -0.093 0.000 1.164 108 Y CB -1.546 36.921 38.460 0.012 0.000 0.978 108 Y HN 0.450 nan 8.280 nan 0.000 0.513 109 H N -1.488 117.677 119.070 0.158 0.000 2.319 109 H HA -0.249 4.307 4.556 0.000 0.000 0.299 109 H C 2.331 177.698 175.328 0.064 0.000 1.092 109 H CA 1.667 57.765 56.048 0.084 0.000 1.302 109 H CB -0.113 29.688 29.762 0.065 0.000 1.373 109 H HN 0.498 nan 8.280 nan 0.000 0.497 110 H N 0.508 119.600 119.070 0.037 0.000 2.319 110 H HA -0.101 4.455 4.556 0.000 0.000 0.299 110 H C 2.367 177.654 175.328 -0.069 0.000 1.092 110 H CA 1.948 57.977 56.048 -0.032 0.000 1.302 110 H CB 0.167 30.019 29.762 0.151 0.000 1.373 110 H HN 0.212 nan 8.280 nan 0.000 0.497 111 K N 0.005 120.469 120.400 0.107 0.000 2.063 111 K HA -0.141 4.179 4.320 0.000 0.000 0.208 111 K C 2.300 178.890 176.600 -0.017 0.000 1.048 111 K CA 1.655 57.942 56.287 0.000 0.000 0.928 111 K CB -0.107 32.279 32.500 -0.190 0.000 0.713 111 K HN 0.367 nan 8.250 nan 0.000 0.442 112 V N -0.634 119.278 119.914 -0.004 0.000 2.358 112 V HA -0.193 3.927 4.120 0.000 0.000 0.246 112 V C 2.138 178.215 176.094 -0.029 0.000 1.047 112 V CA 1.317 63.614 62.300 -0.006 0.000 1.035 112 V CB -0.888 30.959 31.823 0.040 0.000 0.658 112 V HN 0.169 nan 8.190 nan 0.000 0.452 113 L N 1.432 122.612 121.223 -0.072 0.000 2.043 113 L HA -0.234 4.106 4.340 0.000 0.000 0.212 113 L C 3.055 179.845 176.870 -0.134 0.000 1.075 113 L CA 2.593 57.349 54.840 -0.140 0.000 0.752 113 L CB -0.829 41.055 42.059 -0.292 0.000 0.891 113 L HN 0.618 nan 8.230 nan 0.000 0.432 114 E N 0.482 120.592 120.200 -0.150 0.000 2.110 114 E HA -0.244 4.106 4.350 0.000 0.000 0.193 114 E C 1.842 178.413 176.600 -0.048 0.000 0.988 114 E CA 1.155 57.492 56.400 -0.105 0.000 0.804 114 E CB -0.224 29.443 29.700 -0.056 0.000 0.745 114 E HN 0.460 nan 8.360 nan 0.000 0.458 115 K N -0.080 120.298 120.400 -0.036 0.000 2.365 115 K HA 0.068 4.388 4.320 0.000 0.000 0.197 115 K C 1.582 178.168 176.600 -0.022 0.000 1.042 115 K CA 0.234 56.507 56.287 -0.023 0.000 0.987 115 K CB 0.311 32.798 32.500 -0.021 0.000 0.779 115 K HN 0.166 nan 8.250 nan 0.000 0.484 116 I N -0.265 120.289 120.570 -0.028 0.000 3.030 116 I HA 0.058 4.228 4.170 0.000 0.000 0.270 116 I C 1.306 177.413 176.117 -0.017 0.000 1.211 116 I CA 0.884 62.172 61.300 -0.020 0.000 1.479 116 I CB -0.145 37.846 38.000 -0.016 0.000 1.105 116 I HN 0.386 nan 8.210 nan 0.000 0.447 117 G N 0.691 109.477 108.800 -0.024 0.000 2.164 117 G HA2 -0.080 3.880 3.960 0.000 0.000 0.154 117 G HA3 -0.080 3.880 3.960 0.000 0.000 0.154 117 G C 0.495 175.389 174.900 -0.010 0.000 1.014 117 G CA -0.100 44.992 45.100 -0.014 0.000 0.683 117 G HN 0.547 nan 8.290 nan 0.000 0.500 118 A N 0.526 123.327 122.820 -0.032 0.000 2.454 118 A HA 0.547 4.867 4.320 0.000 0.000 0.260 118 A C 1.152 178.725 177.584 -0.018 0.000 1.106 118 A CA 0.695 52.717 52.037 -0.025 0.000 0.780 118 A CB 0.295 19.240 19.000 -0.092 0.000 1.044 118 A HN 0.210 nan 8.150 nan 0.000 0.498 119 D N 0.925 121.357 120.400 0.053 0.000 2.234 119 D HA -0.001 4.639 4.640 0.000 0.000 0.205 119 D C 0.698 176.960 176.300 -0.064 0.000 0.962 119 D CA 1.099 55.129 54.000 0.051 0.000 0.855 119 D CB 0.337 41.241 40.800 0.172 0.000 0.951 119 D HN 0.566 nan 8.370 nan 0.000 0.500 120 R N 0.443 120.855 120.500 -0.147 0.000 2.564 120 R HA 0.457 4.797 4.340 0.000 0.000 0.284 120 R C -1.606 174.540 176.300 -0.258 0.000 1.031 120 R CA -0.461 55.409 56.100 -0.383 0.000 0.904 120 R CB 1.558 31.211 30.300 -1.078 0.000 1.199 120 R HN -0.135 nan 8.270 nan 0.000 0.443 121 I N 5.463 125.886 120.570 -0.244 0.000 2.389 121 I HA 0.347 4.517 4.170 0.000 0.000 0.288 121 I C -0.497 175.511 176.117 -0.182 0.000 0.999 121 I CA -0.932 60.214 61.300 -0.257 0.000 1.129 121 I CB 1.799 39.543 38.000 -0.426 0.000 1.288 121 I HN 0.429 nan 8.210 nan 0.000 0.444 122 I N 5.470 125.898 120.570 -0.237 0.000 2.412 122 I HA 0.289 4.459 4.170 0.000 0.000 0.296 122 I C -0.027 175.853 176.117 -0.394 0.000 0.987 122 I CA -0.231 60.945 61.300 -0.205 0.000 1.180 122 I CB 0.858 38.775 38.000 -0.138 0.000 1.340 122 I HN 0.424 nan 8.210 nan 0.000 0.455 123 H N 6.491 125.486 119.070 -0.125 0.000 2.675 123 H HA 0.227 4.783 4.556 0.000 0.000 0.258 123 H C -2.045 173.209 175.328 -0.125 0.000 1.271 123 H CA -1.464 54.519 56.048 -0.107 0.000 1.462 123 H CB 1.245 30.989 29.762 -0.030 0.000 1.467 123 H HN 0.356 nan 8.280 nan 0.000 0.501 124 P HA -0.238 nan 4.420 nan 0.000 0.217 124 P C 1.521 178.814 177.300 -0.012 0.000 1.162 124 P CA 1.416 64.454 63.100 -0.102 0.000 0.901 124 P CB 0.692 32.278 31.700 -0.190 0.000 0.793 125 E N -0.389 119.811 120.200 -0.000 0.000 2.023 125 E HA -0.181 4.169 4.350 0.000 0.000 0.196 125 E C 1.930 178.536 176.600 0.011 0.000 1.003 125 E CA 1.499 57.905 56.400 0.010 0.000 0.809 125 E CB -0.540 29.167 29.700 0.012 0.000 0.755 125 E HN 0.154 nan 8.360 nan 0.000 0.449 126 K N 0.332 120.743 120.400 0.018 0.000 2.009 126 K HA -0.166 4.154 4.320 0.000 0.000 0.210 126 K C 1.852 178.453 176.600 0.002 0.000 1.049 126 K CA 1.588 57.870 56.287 -0.008 0.000 0.929 126 K CB -0.233 32.237 32.500 -0.050 0.000 0.714 126 K HN 0.153 nan 8.250 nan 0.000 0.440 127 D N 0.663 121.078 120.400 0.026 0.000 2.123 127 D HA -0.184 4.456 4.640 0.000 0.000 0.196 127 D C 1.851 178.163 176.300 0.019 0.000 0.992 127 D CA 1.238 55.252 54.000 0.024 0.000 0.833 127 D CB -0.168 40.654 40.800 0.036 0.000 0.954 127 D HN 0.053 nan 8.370 nan 0.000 0.455 128 M N 0.923 120.536 119.600 0.023 0.000 2.159 128 M HA 0.012 4.492 4.480 0.000 0.000 0.263 128 M C 2.002 178.310 176.300 0.014 0.000 1.063 128 M CA 1.310 56.624 55.300 0.024 0.000 1.110 128 M CB -0.849 31.769 32.600 0.029 0.000 1.374 128 M HN 0.029 nan 8.290 nan 0.000 0.411 129 G N -0.734 108.070 108.800 0.006 0.000 2.440 129 G HA2 -0.185 3.776 3.960 0.000 0.000 0.218 129 G HA3 -0.185 3.776 3.960 0.000 0.000 0.218 129 G C 1.471 176.370 174.900 -0.003 0.000 1.154 129 G CA 1.559 46.658 45.100 -0.001 0.000 0.767 129 G HN 0.530 nan 8.290 nan 0.000 0.552 130 V N -0.712 119.200 119.914 -0.004 0.000 2.358 130 V HA -0.011 4.109 4.120 0.000 0.000 0.246 130 V C 2.533 178.628 176.094 0.001 0.000 1.047 130 V CA 2.378 64.675 62.300 -0.005 0.000 1.035 130 V CB -0.654 31.165 31.823 -0.007 0.000 0.658 130 V HN 0.155 nan 8.190 nan 0.000 0.452 131 K N 0.466 120.870 120.400 0.007 0.000 2.044 131 K HA -0.057 4.263 4.320 0.000 0.000 0.210 131 K C 1.843 178.449 176.600 0.009 0.000 1.049 131 K CA 2.136 58.430 56.287 0.011 0.000 0.927 131 K CB -0.819 31.692 32.500 0.018 0.000 0.713 131 K HN 0.515 nan 8.250 nan 0.000 0.443 132 I N 0.552 121.127 120.570 0.008 0.000 2.286 132 I HA -0.246 3.924 4.170 0.000 0.000 0.248 132 I C 2.045 178.164 176.117 0.003 0.000 1.115 132 I CA 1.438 62.742 61.300 0.006 0.000 1.392 132 I CB -0.748 37.255 38.000 0.006 0.000 1.065 132 I HN 0.158 nan 8.210 nan 0.000 0.418 133 A N -0.392 122.428 122.820 0.000 0.000 1.877 133 A HA -0.248 4.072 4.320 0.000 0.000 0.216 133 A C 2.240 179.824 177.584 -0.000 0.000 1.186 133 A CA 1.568 53.604 52.037 -0.002 0.000 0.620 133 A CB -0.639 18.358 19.000 -0.006 0.000 0.822 133 A HN 0.526 nan 8.150 nan 0.000 0.443 134 Q N -0.818 118.982 119.800 0.001 0.000 2.167 134 Q HA -0.097 4.243 4.340 0.000 0.000 0.202 134 Q C 2.316 178.318 176.000 0.004 0.000 0.970 134 Q CA 1.363 57.168 55.803 0.002 0.000 0.855 134 Q CB -0.215 28.525 28.738 0.003 0.000 0.911 134 Q HN 0.634 nan 8.270 nan 0.000 0.438 135 S N 0.490 116.193 115.700 0.005 0.000 2.406 135 S HA -0.036 4.434 4.470 0.000 0.000 0.228 135 S C 1.844 176.447 174.600 0.005 0.000 1.020 135 S CA 0.508 58.712 58.200 0.006 0.000 0.965 135 S CB -0.021 63.184 63.200 0.008 0.000 0.798 135 S HN 0.287 nan 8.310 nan 0.000 0.488 136 L N 0.771 121.996 121.223 0.003 0.000 2.056 136 L HA -0.066 4.274 4.340 0.000 0.000 0.207 136 L C 2.728 179.599 176.870 0.002 0.000 1.078 136 L CA 1.290 56.131 54.840 0.002 0.000 0.749 136 L CB -0.577 41.483 42.059 0.001 0.000 0.901 136 L HN 0.309 nan 8.230 nan 0.000 0.433 137 S N -0.230 115.471 115.700 0.001 0.000 2.348 137 S HA -0.198 4.272 4.470 0.000 0.000 0.221 137 S C 1.422 176.023 174.600 0.002 0.000 1.033 137 S CA 1.457 59.658 58.200 0.001 0.000 1.010 137 S CB -0.402 62.798 63.200 0.000 0.000 0.891 137 S HN 0.426 nan 8.310 nan 0.000 0.442 138 D N 1.434 121.836 120.400 0.003 0.000 2.322 138 D HA -0.154 4.486 4.640 0.000 0.000 0.210 138 D C 1.846 178.148 176.300 0.004 0.000 0.983 138 D CA 0.692 54.695 54.000 0.004 0.000 0.902 138 D CB -0.359 40.444 40.800 0.005 0.000 0.905 138 D HN 0.537 nan 8.370 nan 0.000 0.483 139 E N 1.073 121.275 120.200 0.003 0.000 2.171 139 E HA -0.244 4.106 4.350 0.000 0.000 0.197 139 E C 0.784 177.385 176.600 0.003 0.000 0.997 139 E CA 0.993 57.395 56.400 0.003 0.000 0.810 139 E CB -0.269 29.433 29.700 0.002 0.000 0.738 139 E HN 0.398 nan 8.360 nan 0.000 0.467 140 N N 0.143 118.844 118.700 0.002 0.000 2.401 140 N HA 0.152 4.892 4.740 0.000 0.000 0.264 140 N C -0.669 174.842 175.510 0.002 0.000 1.238 140 N CA -0.357 52.694 53.050 0.002 0.000 0.889 140 N CB 0.746 39.234 38.487 0.001 0.000 1.196 140 N HN -0.111 nan 8.380 nan 0.000 0.511 141 V N 0.000 119.916 119.914 0.003 0.000 2.409 141 V HA 0.000 4.120 4.120 0.000 0.000 0.244 141 V CA 0.000 62.302 62.300 0.003 0.000 1.235 141 V CB 0.000 31.825 31.823 0.004 0.000 1.184 141 V HN 0.000 nan 8.190 nan 0.000 0.556