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 1v75_1_B DATA FIRST_RESID 2 DATA SEQUENCE HWTSEEKQYI TSLWAKVNVG EVGGEALARL LIVYPWTQRF FASFGNLSSA DATA SEQUENCE NAILHNAKVL AHGQKVLTSF GEAVKNLDNI KKTFAQLSEL HCEKLHVDPE DATA SEQUENCE NFKLLGNILI IVLATHFPKE FTPASQAAWT KLVNAVAHAL AL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.189 175.328 -0.232 0.000 0.993 2 H CA 0.000 55.910 56.048 -0.229 0.000 1.023 2 H CB 0.000 nan 29.762 nan 0.000 1.292 3 W N 2.736 124.015 121.300 -0.035 0.000 2.253 3 W HA 0.467 5.127 4.660 -0.000 0.000 0.322 3 W C 0.885 177.384 176.519 -0.033 0.000 1.342 3 W CA 0.783 58.104 57.345 -0.040 0.000 1.218 3 W CB 1.079 30.506 29.460 -0.054 0.000 1.205 3 W HN 0.928 nan 8.180 nan 0.000 0.551 4 T N -0.982 113.702 114.554 0.217 0.000 2.922 4 T HA 0.172 4.522 4.350 -0.000 0.000 0.285 4 T C 1.331 176.093 174.700 0.103 0.000 1.005 4 T CA -0.267 61.903 62.100 0.117 0.000 1.061 4 T CB 1.533 70.449 68.868 0.080 0.000 1.007 4 T HN 0.515 nan 8.240 nan 0.000 0.502 5 S N 0.928 116.656 115.700 0.048 0.000 2.392 5 S HA -0.266 4.204 4.470 -0.000 0.000 0.232 5 S C 1.742 176.327 174.600 -0.025 0.000 1.041 5 S CA 1.530 59.733 58.200 0.006 0.000 1.026 5 S CB -0.818 62.376 63.200 -0.010 0.000 0.845 5 S HN 0.888 nan 8.310 nan 0.000 0.465 6 E N 1.293 121.480 120.200 -0.022 0.000 2.072 6 E HA -0.178 4.171 4.350 -0.000 0.000 0.191 6 E C 2.142 178.713 176.600 -0.048 0.000 0.985 6 E CA 1.306 57.650 56.400 -0.094 0.000 0.801 6 E CB -0.137 29.534 29.700 -0.048 0.000 0.750 6 E HN 0.767 nan 8.360 nan 0.000 0.452 7 E N 0.472 120.745 120.200 0.121 0.000 2.051 7 E HA -0.188 4.161 4.350 -0.000 0.000 0.192 7 E C 2.115 178.748 176.600 0.056 0.000 0.991 7 E CA 1.062 57.602 56.400 0.233 0.000 0.799 7 E CB -0.015 29.905 29.700 0.368 0.000 0.748 7 E HN 0.171 nan 8.360 nan 0.000 0.449 8 K N 0.561 120.944 120.400 -0.030 0.000 2.152 8 K HA -0.222 4.098 4.320 -0.000 0.000 0.206 8 K C 2.255 178.767 176.600 -0.147 0.000 1.048 8 K CA 1.214 57.388 56.287 -0.188 0.000 0.933 8 K CB -0.076 32.335 32.500 -0.149 0.000 0.721 8 K HN -0.028 nan 8.250 nan 0.000 0.447 9 Q N 0.132 119.867 119.800 -0.108 0.000 2.123 9 Q HA -0.122 4.218 4.340 -0.000 0.000 0.199 9 Q C 1.538 177.511 176.000 -0.044 0.000 0.966 9 Q CA 1.513 57.249 55.803 -0.112 0.000 0.845 9 Q CB -0.197 28.429 28.738 -0.187 0.000 0.907 9 Q HN 0.300 nan 8.270 nan 0.000 0.439 10 Y N -0.203 120.090 120.300 -0.012 0.000 2.274 10 Y HA -0.095 4.455 4.550 -0.000 0.000 0.290 10 Y C 1.901 177.862 175.900 0.101 0.000 1.145 10 Y CA 0.979 59.114 58.100 0.058 0.000 1.203 10 Y CB -0.102 38.390 38.460 0.054 0.000 0.984 10 Y HN 0.144 nan 8.280 nan 0.000 0.533 11 I N -1.103 119.458 120.570 -0.016 0.000 2.270 11 I HA -0.235 3.935 4.170 -0.000 0.000 0.239 11 I C 2.504 178.654 176.117 0.054 0.000 1.080 11 I CA 1.673 62.779 61.300 -0.324 0.000 1.383 11 I CB -0.821 36.684 38.000 -0.826 0.000 1.097 11 I HN 0.190 nan 8.210 nan 0.000 0.420 12 T N -1.077 113.460 114.554 -0.028 0.000 2.746 12 T HA -0.184 4.166 4.350 -0.000 0.000 0.267 12 T C 2.033 176.829 174.700 0.160 0.000 1.039 12 T CA 1.636 63.777 62.100 0.068 0.000 1.142 12 T CB -0.780 68.080 68.868 -0.013 0.000 0.866 12 T HN 0.443 nan 8.240 nan 0.000 0.444 13 S N 1.609 117.384 115.700 0.125 0.000 2.383 13 S HA 0.012 4.482 4.470 -0.000 0.000 0.227 13 S C 2.028 176.694 174.600 0.110 0.000 1.026 13 S CA 0.901 59.165 58.200 0.105 0.000 0.981 13 S CB -0.792 62.453 63.200 0.074 0.000 0.818 13 S HN 0.358 nan 8.310 nan 0.000 0.472 14 L N 0.934 122.270 121.223 0.189 0.000 2.072 14 L HA 0.200 4.540 4.340 -0.000 0.000 0.205 14 L C 2.292 179.151 176.870 -0.018 0.000 1.079 14 L CA 1.477 56.318 54.840 0.001 0.000 0.752 14 L CB -0.914 41.224 42.059 0.132 0.000 0.906 14 L HN 0.592 nan 8.230 nan 0.000 0.436 15 W N 0.268 121.644 121.300 0.127 0.000 2.374 15 W HA -0.187 4.473 4.660 -0.000 0.000 0.288 15 W C 2.018 178.564 176.519 0.045 0.000 1.218 15 W CA 1.350 58.770 57.345 0.124 0.000 1.245 15 W CB -0.026 29.594 29.460 0.266 0.000 1.126 15 W HN 0.358 nan 8.180 nan 0.000 0.545 16 A N 0.638 123.521 122.820 0.105 0.000 2.125 16 A HA -0.184 4.135 4.320 -0.000 0.000 0.219 16 A C 1.846 179.386 177.584 -0.072 0.000 1.156 16 A CA 1.525 53.569 52.037 0.011 0.000 0.671 16 A CB -0.444 18.593 19.000 0.062 0.000 0.794 16 A HN 0.373 nan 8.150 nan 0.000 0.459 17 K N -0.783 119.558 120.400 -0.099 0.000 2.354 17 K HA 0.227 4.547 4.320 -0.000 0.000 0.194 17 K C -0.228 176.394 176.600 0.037 0.000 1.038 17 K CA -0.160 56.117 56.287 -0.017 0.000 1.052 17 K CB 0.606 33.134 32.500 0.046 0.000 0.861 17 K HN 0.221 nan 8.250 nan 0.000 0.535 18 V N 3.282 123.083 119.914 -0.188 0.000 2.585 18 V HA -0.050 4.070 4.120 -0.000 0.000 0.296 18 V C 0.358 176.295 176.094 -0.262 0.000 1.035 18 V CA -0.334 61.837 62.300 -0.215 0.000 1.084 18 V CB 0.540 31.953 31.823 -0.683 0.000 0.953 18 V HN 0.272 nan 8.190 nan 0.000 0.483 19 N N 4.867 123.495 118.700 -0.121 0.000 2.482 19 N HA 0.103 4.843 4.740 -0.000 0.000 0.242 19 N C 0.815 176.224 175.510 -0.168 0.000 1.100 19 N CA -0.015 52.965 53.050 -0.117 0.000 0.946 19 N CB 1.462 39.924 38.487 -0.042 0.000 1.227 19 N HN 0.409 nan 8.380 nan 0.000 0.508 20 V N 3.615 123.397 119.914 -0.219 0.000 2.282 20 V HA -0.214 3.906 4.120 -0.000 0.000 0.249 20 V C 2.356 178.414 176.094 -0.060 0.000 1.057 20 V CA 2.383 64.585 62.300 -0.164 0.000 1.032 20 V CB -0.941 30.827 31.823 -0.091 0.000 0.645 20 V HN 0.730 nan 8.190 nan 0.000 0.447 21 G N -0.907 107.867 108.800 -0.043 0.000 2.418 21 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.217 21 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.217 21 G C 1.555 176.439 174.900 -0.026 0.000 1.158 21 G CA 0.952 46.041 45.100 -0.018 0.000 0.771 21 G HN 0.595 nan 8.290 nan 0.000 0.545 22 E N -0.141 120.038 120.200 -0.035 0.000 2.046 22 E HA -0.073 4.277 4.350 -0.000 0.000 0.190 22 E C 2.608 179.176 176.600 -0.053 0.000 0.982 22 E CA 0.959 57.347 56.400 -0.020 0.000 0.800 22 E CB -0.082 29.631 29.700 0.021 0.000 0.756 22 E HN 0.210 nan 8.360 nan 0.000 0.449 23 V N 0.745 120.582 119.914 -0.128 0.000 2.427 23 V HA -0.157 3.963 4.120 -0.000 0.000 0.248 23 V C 2.353 178.371 176.094 -0.127 0.000 1.051 23 V CA 1.815 63.973 62.300 -0.238 0.000 1.048 23 V CB -0.726 30.907 31.823 -0.316 0.000 0.666 23 V HN 0.513 nan 8.190 nan 0.000 0.456 24 G N 0.109 108.875 108.800 -0.057 0.000 2.421 24 G HA2 -0.145 3.814 3.960 -0.000 0.000 0.216 24 G HA3 -0.145 3.814 3.960 -0.000 0.000 0.216 24 G C 1.635 176.531 174.900 -0.006 0.000 1.171 24 G CA 0.896 45.996 45.100 0.000 0.000 0.775 24 G HN 0.570 nan 8.290 nan 0.000 0.543 25 G N 0.296 109.088 108.800 -0.014 0.000 2.422 25 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.218 25 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.218 25 G C 1.648 176.530 174.900 -0.030 0.000 1.146 25 G CA 1.009 46.103 45.100 -0.010 0.000 0.769 25 G HN 0.360 nan 8.290 nan 0.000 0.547 26 E N 0.838 121.009 120.200 -0.049 0.000 2.031 26 E HA -0.105 4.244 4.350 -0.000 0.000 0.193 26 E C 3.009 179.574 176.600 -0.059 0.000 0.994 26 E CA 1.106 57.471 56.400 -0.059 0.000 0.800 26 E CB -0.494 29.162 29.700 -0.074 0.000 0.752 26 E HN 0.331 nan 8.360 nan 0.000 0.447 27 A N 1.801 124.583 122.820 -0.062 0.000 1.883 27 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 27 A C 2.219 179.800 177.584 -0.005 0.000 1.186 27 A CA 1.124 53.138 52.037 -0.039 0.000 0.624 27 A CB -0.612 18.366 19.000 -0.037 0.000 0.822 27 A HN 0.233 nan 8.150 nan 0.000 0.444 28 L N -0.558 120.666 121.223 0.002 0.000 2.056 28 L HA -0.089 4.251 4.340 -0.000 0.000 0.207 28 L C 2.761 179.596 176.870 -0.058 0.000 1.078 28 L CA 2.226 57.063 54.840 -0.005 0.000 0.749 28 L CB -1.317 40.755 42.059 0.023 0.000 0.901 28 L HN 0.420 nan 8.230 nan 0.000 0.433 29 A N 0.086 122.874 122.820 -0.053 0.000 1.902 29 A HA -0.235 4.084 4.320 -0.000 0.000 0.217 29 A C 2.302 179.842 177.584 -0.073 0.000 1.181 29 A CA 1.586 53.582 52.037 -0.067 0.000 0.623 29 A CB -0.497 18.467 19.000 -0.060 0.000 0.818 29 A HN 0.448 nan 8.150 nan 0.000 0.443 30 R N -1.189 119.273 120.500 -0.063 0.000 2.096 30 R HA -0.080 4.260 4.340 -0.000 0.000 0.235 30 R C 2.103 178.357 176.300 -0.077 0.000 1.127 30 R CA 1.294 57.349 56.100 -0.076 0.000 0.968 30 R CB -0.510 29.752 30.300 -0.063 0.000 0.861 30 R HN 0.511 nan 8.270 nan 0.000 0.440 31 L N 1.030 122.241 121.223 -0.021 0.000 2.017 31 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 31 L C 1.901 178.746 176.870 -0.042 0.000 1.073 31 L CA 1.713 56.579 54.840 0.044 0.000 0.745 31 L CB -0.286 41.818 42.059 0.076 0.000 0.894 31 L HN 0.123 nan 8.230 nan 0.000 0.432 32 L N -1.105 120.067 121.223 -0.085 0.000 2.141 32 L HA -0.197 4.143 4.340 -0.000 0.000 0.209 32 L C 2.421 179.223 176.870 -0.113 0.000 1.094 32 L CA 1.208 55.986 54.840 -0.103 0.000 0.763 32 L CB -0.460 41.520 42.059 -0.131 0.000 0.908 32 L HN 0.320 nan 8.230 nan 0.000 0.437 33 I N -1.190 119.307 120.570 -0.122 0.000 2.339 33 I HA -0.160 4.010 4.170 -0.000 0.000 0.245 33 I C 2.285 178.284 176.117 -0.197 0.000 1.096 33 I CA 0.654 61.880 61.300 -0.125 0.000 1.408 33 I CB -0.047 37.892 38.000 -0.102 0.000 1.092 33 I HN -0.046 nan 8.210 nan 0.000 0.423 34 V N -0.341 119.385 119.914 -0.314 0.000 2.719 34 V HA -0.172 3.948 4.120 -0.000 0.000 0.252 34 V C 0.113 175.736 176.094 -0.784 0.000 1.065 34 V CA 1.255 63.218 62.300 -0.561 0.000 1.086 34 V CB -0.620 30.743 31.823 -0.767 0.000 0.700 34 V HN 0.331 nan 8.190 nan 0.000 0.467 35 Y N 0.209 120.298 120.300 -0.352 0.000 2.584 35 Y HA 0.372 4.922 4.550 -0.000 0.000 0.358 35 Y C -1.534 173.881 175.900 -0.808 0.000 1.028 35 Y CA -3.064 54.519 58.100 -0.862 0.000 1.148 35 Y CB 0.421 38.197 38.460 -1.140 0.000 1.126 35 Y HN 0.088 nan 8.280 nan 0.000 0.658 36 P HA -0.227 nan 4.420 nan 0.000 0.218 36 P C 1.175 178.488 177.300 0.020 0.000 1.146 36 P CA 1.859 64.916 63.100 -0.073 0.000 0.820 36 P CB -0.009 31.714 31.700 0.038 0.000 0.778 37 W N 1.309 122.683 121.300 0.122 0.000 2.421 37 W HA -0.084 4.576 4.660 -0.000 0.000 0.270 37 W C 1.695 178.284 176.519 0.117 0.000 1.233 37 W CA 1.606 59.001 57.345 0.082 0.000 1.226 37 W CB -2.435 27.069 29.460 0.074 0.000 1.121 37 W HN -0.039 nan 8.180 nan 0.000 0.579 38 T N -1.637 112.819 114.554 -0.163 0.000 3.007 38 T HA -0.179 4.171 4.350 -0.000 0.000 0.270 38 T C 1.540 176.443 174.700 0.338 0.000 1.107 38 T CA 1.508 63.720 62.100 0.187 0.000 1.118 38 T CB -0.558 68.357 68.868 0.078 0.000 0.889 38 T HN 0.469 nan 8.240 nan 0.000 0.506 39 Q N 0.489 120.389 119.800 0.166 0.000 2.291 39 Q HA -0.034 4.305 4.340 -0.000 0.000 0.206 39 Q C 2.471 178.539 176.000 0.114 0.000 0.976 39 Q CA 0.855 56.769 55.803 0.185 0.000 0.875 39 Q CB -0.270 28.516 28.738 0.080 0.000 0.927 39 Q HN 0.574 nan 8.270 nan 0.000 0.450 40 R N 0.281 120.755 120.500 -0.044 0.000 2.117 40 R HA -0.175 4.165 4.340 -0.000 0.000 0.243 40 R C 1.084 177.140 176.300 -0.407 0.000 1.143 40 R CA 1.370 57.303 56.100 -0.278 0.000 0.968 40 R CB -0.087 29.914 30.300 -0.500 0.000 0.863 40 R HN 0.222 nan 8.270 nan 0.000 0.444 41 F N -1.005 118.858 119.950 -0.146 0.000 2.811 41 F HA 0.096 4.623 4.527 -0.000 0.000 0.301 41 F C 0.407 175.675 175.800 -0.885 0.000 1.151 41 F CA 0.345 58.053 58.000 -0.487 0.000 1.412 41 F CB 0.317 38.942 39.000 -0.626 0.000 1.113 41 F HN -0.076 nan 8.300 nan 0.000 0.579 42 F N -1.160 118.701 119.950 -0.149 0.000 2.881 42 F HA 0.458 4.985 4.527 -0.000 0.000 0.343 42 F C 1.498 177.216 175.800 -0.138 0.000 1.233 42 F CA -0.537 57.212 58.000 -0.418 0.000 1.262 42 F CB -0.509 37.999 39.000 -0.820 0.000 0.980 42 F HN -0.071 nan 8.300 nan 0.000 0.506 43 A N 0.090 122.942 122.820 0.053 0.000 2.024 43 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 43 A C 2.307 179.991 177.584 0.167 0.000 1.164 43 A CA 2.177 54.268 52.037 0.090 0.000 0.643 43 A CB -0.662 18.359 19.000 0.035 0.000 0.806 43 A HN 0.424 nan 8.150 nan 0.000 0.451 44 S N -1.812 114.040 115.700 0.253 0.000 2.562 44 S HA 0.096 4.566 4.470 -0.000 0.000 0.221 44 S C 1.019 175.853 174.600 0.390 0.000 0.975 44 S CA 0.159 58.530 58.200 0.285 0.000 0.918 44 S CB -0.548 62.806 63.200 0.256 0.000 0.772 44 S HN 0.291 nan 8.310 nan 0.000 0.531 45 F N 3.015 123.032 119.950 0.112 0.000 2.802 45 F HA 0.397 4.923 4.527 -0.000 0.000 0.300 45 F C 1.895 177.736 175.800 0.069 0.000 1.168 45 F CA -0.350 57.710 58.000 0.100 0.000 1.433 45 F CB -0.886 38.191 39.000 0.128 0.000 1.115 45 F HN 0.488 nan 8.300 nan 0.000 0.582 46 G N 0.274 109.210 108.800 0.227 0.000 2.542 46 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.235 46 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.235 46 G C -0.089 174.886 174.900 0.124 0.000 1.286 46 G CA -0.472 44.710 45.100 0.136 0.000 0.904 46 G HN 0.258 nan 8.290 nan 0.000 0.577 47 N N 0.935 119.690 118.700 0.090 0.000 2.434 47 N HA 0.240 4.980 4.740 -0.000 0.000 0.268 47 N C 0.814 176.373 175.510 0.081 0.000 1.256 47 N CA 0.532 53.626 53.050 0.074 0.000 0.914 47 N CB 0.035 38.555 38.487 0.055 0.000 1.088 47 N HN 0.559 nan 8.380 nan 0.000 0.478 48 L N 2.379 123.644 121.223 0.070 0.000 3.358 48 L HA 0.079 4.419 4.340 -0.000 0.000 0.301 48 L C 1.602 178.497 176.870 0.041 0.000 1.276 48 L CA -0.122 54.752 54.840 0.057 0.000 1.028 48 L CB 0.172 42.266 42.059 0.058 0.000 1.421 48 L HN 0.475 nan 8.230 nan 0.000 0.604 49 S N -0.931 114.793 115.700 0.040 0.000 2.547 49 S HA 0.001 4.470 4.470 -0.000 0.000 0.235 49 S C 0.768 175.383 174.600 0.025 0.000 0.980 49 S CA 0.484 58.703 58.200 0.031 0.000 0.941 49 S CB -0.243 62.974 63.200 0.028 0.000 0.763 49 S HN 0.508 nan 8.310 nan 0.000 0.532 50 S N -1.755 113.961 115.700 0.026 0.000 2.587 50 S HA 0.763 5.233 4.470 -0.000 0.000 0.269 50 S C 0.659 175.273 174.600 0.023 0.000 1.154 50 S CA -0.475 57.738 58.200 0.021 0.000 0.824 50 S CB 0.819 64.032 63.200 0.022 0.000 1.118 50 S HN 0.472 nan 8.310 nan 0.000 0.462 51 A N 1.876 124.704 122.820 0.013 0.000 1.883 51 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 51 A C 1.916 179.523 177.584 0.037 0.000 1.186 51 A CA 2.002 54.043 52.037 0.007 0.000 0.624 51 A CB -1.315 17.682 19.000 -0.006 0.000 0.822 51 A HN 0.817 nan 8.150 nan 0.000 0.444 52 N N 0.315 119.056 118.700 0.068 0.000 2.120 52 N HA -0.110 4.629 4.740 -0.000 0.000 0.188 52 N C 1.925 177.577 175.510 0.237 0.000 1.024 52 N CA 1.521 54.668 53.050 0.163 0.000 0.852 52 N CB -0.575 37.984 38.487 0.121 0.000 1.003 52 N HN 0.488 nan 8.380 nan 0.000 0.424 53 A N 1.406 124.298 122.820 0.120 0.000 1.902 53 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 53 A C 2.335 179.985 177.584 0.110 0.000 1.181 53 A CA 0.901 53.002 52.037 0.107 0.000 0.623 53 A CB -0.617 18.419 19.000 0.060 0.000 0.818 53 A HN 0.200 nan 8.150 nan 0.000 0.443 54 I N -0.473 120.137 120.570 0.068 0.000 2.252 54 I HA -0.227 3.942 4.170 -0.000 0.000 0.245 54 I C 2.175 178.299 176.117 0.012 0.000 1.102 54 I CA 1.049 62.369 61.300 0.034 0.000 1.385 54 I CB -0.288 37.710 38.000 -0.004 0.000 1.064 54 I HN 0.261 nan 8.210 nan 0.000 0.414 55 L N -0.306 120.906 121.223 -0.018 0.000 2.362 55 L HA -0.187 4.153 4.340 -0.000 0.000 0.219 55 L C 1.513 178.224 176.870 -0.264 0.000 1.134 55 L CA 1.151 55.904 54.840 -0.145 0.000 0.807 55 L CB -0.559 41.373 42.059 -0.212 0.000 0.927 55 L HN 0.361 nan 8.230 nan 0.000 0.447 56 H N -2.398 116.675 119.070 0.005 0.000 2.594 56 H HA 0.143 4.699 4.556 -0.000 0.000 0.279 56 H C 0.455 175.792 175.328 0.015 0.000 1.042 56 H CA -0.341 55.711 56.048 0.007 0.000 1.177 56 H CB 0.150 29.915 29.762 0.004 0.000 1.524 56 H HN 0.049 nan 8.280 nan 0.000 0.537 57 N N 1.443 120.202 118.700 0.098 0.000 2.402 57 N HA 0.053 4.793 4.740 -0.000 0.000 0.252 57 N C 1.090 176.637 175.510 0.062 0.000 1.118 57 N CA 0.266 53.368 53.050 0.087 0.000 0.945 57 N CB 0.975 39.523 38.487 0.102 0.000 1.147 57 N HN 0.359 nan 8.380 nan 0.000 0.495 58 A N 4.654 127.501 122.820 0.045 0.000 1.908 58 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 58 A C 2.061 179.647 177.584 0.003 0.000 1.181 58 A CA 1.547 53.596 52.037 0.020 0.000 0.627 58 A CB -0.275 18.730 19.000 0.008 0.000 0.818 58 A HN 0.670 nan 8.150 nan 0.000 0.445 59 K N -0.316 120.063 120.400 -0.035 0.000 2.097 59 K HA -0.029 4.291 4.320 -0.000 0.000 0.205 59 K C 1.699 178.319 176.600 0.033 0.000 1.050 59 K CA 1.587 57.775 56.287 -0.164 0.000 0.938 59 K CB -0.621 31.595 32.500 -0.473 0.000 0.718 59 K HN 0.194 nan 8.250 nan 0.000 0.442 60 V N 1.036 121.076 119.914 0.210 0.000 2.295 60 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 60 V C 2.242 178.440 176.094 0.173 0.000 1.049 60 V CA 1.770 64.234 62.300 0.274 0.000 1.024 60 V CB -0.400 31.499 31.823 0.127 0.000 0.648 60 V HN 0.275 nan 8.190 nan 0.000 0.447 61 L N 0.005 121.283 121.223 0.092 0.000 2.017 61 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 61 L C 2.763 179.677 176.870 0.072 0.000 1.073 61 L CA 1.656 56.529 54.840 0.055 0.000 0.745 61 L CB -0.917 41.154 42.059 0.020 0.000 0.894 61 L HN 0.357 nan 8.230 nan 0.000 0.432 62 A N -0.479 122.387 122.820 0.076 0.000 1.902 62 A HA -0.303 4.017 4.320 -0.000 0.000 0.217 62 A C 2.136 179.799 177.584 0.132 0.000 1.181 62 A CA 2.059 54.141 52.037 0.075 0.000 0.623 62 A CB -0.864 18.160 19.000 0.040 0.000 0.818 62 A HN 0.530 nan 8.150 nan 0.000 0.443 63 H N -0.381 118.763 119.070 0.123 0.000 2.353 63 H HA -0.007 4.549 4.556 -0.000 0.000 0.300 63 H C 2.151 177.590 175.328 0.185 0.000 1.090 63 H CA 1.850 58.028 56.048 0.216 0.000 1.327 63 H CB -0.601 29.424 29.762 0.439 0.000 1.383 63 H HN 0.327 nan 8.280 nan 0.000 0.508 64 G N 0.195 109.025 108.800 0.051 0.000 2.422 64 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.218 64 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.218 64 G C 1.640 176.546 174.900 0.009 0.000 1.146 64 G CA 0.730 45.827 45.100 -0.005 0.000 0.769 64 G HN 0.415 nan 8.290 nan 0.000 0.547 65 Q N 0.871 120.689 119.800 0.030 0.000 2.061 65 Q HA -0.120 4.220 4.340 -0.000 0.000 0.204 65 Q C 2.438 178.476 176.000 0.064 0.000 0.984 65 Q CA 1.661 57.493 55.803 0.048 0.000 0.846 65 Q CB -0.299 28.465 28.738 0.042 0.000 0.902 65 Q HN 0.495 nan 8.270 nan 0.000 0.421 66 K N -0.467 119.951 120.400 0.031 0.000 2.097 66 K HA -0.076 4.244 4.320 -0.000 0.000 0.205 66 K C 2.231 178.857 176.600 0.044 0.000 1.050 66 K CA 1.279 57.590 56.287 0.040 0.000 0.938 66 K CB -0.017 32.509 32.500 0.043 0.000 0.718 66 K HN 0.039 nan 8.250 nan 0.000 0.442 67 V N 1.804 121.700 119.914 -0.031 0.000 2.295 67 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 67 V C 2.201 178.463 176.094 0.279 0.000 1.049 67 V CA 1.411 63.750 62.300 0.064 0.000 1.024 67 V CB -0.327 31.512 31.823 0.027 0.000 0.648 67 V HN 0.316 nan 8.190 nan 0.000 0.447 68 L N -0.172 121.234 121.223 0.304 0.000 2.201 68 L HA -0.117 4.223 4.340 -0.000 0.000 0.212 68 L C 2.509 179.691 176.870 0.521 0.000 1.105 68 L CA 2.001 57.124 54.840 0.473 0.000 0.775 68 L CB -1.585 40.672 42.059 0.329 0.000 0.913 68 L HN 0.417 nan 8.230 nan 0.000 0.440 69 T N -1.179 113.576 114.554 0.335 0.000 2.821 69 T HA -0.156 4.194 4.350 -0.000 0.000 0.267 69 T C 2.145 176.991 174.700 0.243 0.000 1.046 69 T CA 1.634 63.914 62.100 0.300 0.000 1.139 69 T CB 0.033 69.006 68.868 0.176 0.000 0.871 69 T HN 0.304 nan 8.240 nan 0.000 0.454 70 S N 0.323 116.142 115.700 0.197 0.000 2.368 70 S HA -0.083 4.387 4.470 -0.000 0.000 0.225 70 S C 1.747 176.469 174.600 0.204 0.000 1.030 70 S CA 0.944 59.227 58.200 0.138 0.000 0.999 70 S CB -0.576 62.706 63.200 0.137 0.000 0.844 70 S HN 0.413 nan 8.310 nan 0.000 0.459 71 F N 2.010 122.061 119.950 0.169 0.000 2.202 71 F HA 0.073 4.600 4.527 -0.000 0.000 0.301 71 F C 2.549 178.220 175.800 -0.215 0.000 1.082 71 F CA 1.070 59.099 58.000 0.049 0.000 1.313 71 F CB -0.980 38.025 39.000 0.007 0.000 1.024 71 F HN 0.370 nan 8.300 nan 0.000 0.495 72 G N -0.647 108.129 108.800 -0.041 0.000 2.450 72 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.220 72 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.220 72 G C 1.571 176.367 174.900 -0.175 0.000 1.130 72 G CA 0.664 45.591 45.100 -0.290 0.000 0.760 72 G HN 0.219 nan 8.290 nan 0.000 0.557 73 E N 0.663 120.823 120.200 -0.067 0.000 2.338 73 E HA 0.036 4.385 4.350 -0.000 0.000 0.197 73 E C 2.661 179.179 176.600 -0.138 0.000 1.007 73 E CA 0.803 57.125 56.400 -0.131 0.000 0.849 73 E CB -0.174 29.384 29.700 -0.236 0.000 0.774 73 E HN 0.435 nan 8.360 nan 0.000 0.506 74 A N 0.615 123.417 122.820 -0.030 0.000 1.903 74 A HA -0.035 4.285 4.320 -0.000 0.000 0.213 74 A C 2.527 180.001 177.584 -0.183 0.000 1.185 74 A CA 0.650 52.709 52.037 0.037 0.000 0.628 74 A CB -0.452 18.678 19.000 0.216 0.000 0.830 74 A HN 0.113 nan 8.150 nan 0.000 0.446 75 V N 0.554 120.273 119.914 -0.326 0.000 2.332 75 V HA -0.274 3.845 4.120 -0.000 0.000 0.248 75 V C 2.221 178.121 176.094 -0.323 0.000 1.055 75 V CA 2.399 64.418 62.300 -0.467 0.000 1.038 75 V CB -0.667 30.708 31.823 -0.748 0.000 0.651 75 V HN 0.550 nan 8.190 nan 0.000 0.450 76 K N 0.061 120.324 120.400 -0.229 0.000 2.486 76 K HA 0.005 4.325 4.320 -0.000 0.000 0.194 76 K C 0.709 177.235 176.600 -0.124 0.000 1.033 76 K CA 0.628 56.835 56.287 -0.134 0.000 1.004 76 K CB 0.006 32.463 32.500 -0.072 0.000 0.798 76 K HN 0.378 nan 8.250 nan 0.000 0.495 77 N N 0.336 118.949 118.700 -0.146 0.000 2.639 77 N HA 0.119 4.858 4.740 -0.000 0.000 0.265 77 N C 0.116 175.561 175.510 -0.108 0.000 1.689 77 N CA -0.048 52.937 53.050 -0.110 0.000 0.813 77 N CB 0.029 38.463 38.487 -0.088 0.000 1.353 77 N HN -0.084 nan 8.380 nan 0.000 0.510 78 L N -0.665 120.436 121.223 -0.204 0.000 2.270 78 L HA -0.139 4.201 4.340 -0.000 0.000 0.217 78 L C 0.704 177.586 176.870 0.020 0.000 1.107 78 L CA 1.153 55.821 54.840 -0.287 0.000 0.772 78 L CB 0.000 41.603 42.059 -0.760 0.000 0.902 78 L HN 0.326 nan 8.230 nan 0.000 0.439 79 D N -0.984 119.447 120.400 0.050 0.000 2.360 79 D HA 0.011 4.651 4.640 -0.000 0.000 0.210 79 D C 0.728 177.087 176.300 0.099 0.000 1.047 79 D CA 0.480 54.564 54.000 0.139 0.000 0.854 79 D CB 0.139 40.997 40.800 0.096 0.000 0.936 79 D HN 0.465 nan 8.370 nan 0.000 0.514 80 N N 0.340 119.077 118.700 0.062 0.000 2.416 80 N HA 0.228 4.967 4.740 -0.000 0.000 0.267 80 N C 1.314 176.859 175.510 0.059 0.000 1.294 80 N CA -0.078 52.998 53.050 0.044 0.000 0.891 80 N CB 1.140 39.628 38.487 0.003 0.000 1.238 80 N HN -0.037 nan 8.380 nan 0.000 0.508 81 I N 1.013 121.658 120.570 0.125 0.000 2.208 81 I HA -0.320 3.850 4.170 -0.000 0.000 0.245 81 I C 2.563 178.822 176.117 0.237 0.000 1.097 81 I CA 1.383 62.815 61.300 0.219 0.000 1.363 81 I CB -0.104 38.046 38.000 0.251 0.000 1.051 81 I HN 0.227 nan 8.210 nan 0.000 0.413 82 K N 1.593 122.083 120.400 0.150 0.000 2.032 82 K HA -0.271 4.049 4.320 -0.000 0.000 0.209 82 K C 2.492 179.136 176.600 0.073 0.000 1.048 82 K CA 2.386 58.737 56.287 0.106 0.000 0.927 82 K CB -0.132 32.413 32.500 0.075 0.000 0.712 82 K HN 0.256 nan 8.250 nan 0.000 0.441 83 K N 0.134 120.558 120.400 0.040 0.000 2.103 83 K HA -0.068 4.252 4.320 -0.000 0.000 0.204 83 K C 2.041 178.613 176.600 -0.047 0.000 1.052 83 K CA 1.971 58.257 56.287 -0.002 0.000 0.945 83 K CB -1.361 31.133 32.500 -0.010 0.000 0.722 83 K HN 0.341 nan 8.250 nan 0.000 0.443 84 T N 0.106 114.607 114.554 -0.089 0.000 2.788 84 T HA 0.006 4.355 4.350 -0.000 0.000 0.268 84 T C 1.220 175.656 174.700 -0.439 0.000 1.044 84 T CA 1.359 63.287 62.100 -0.286 0.000 1.139 84 T CB -0.298 68.317 68.868 -0.420 0.000 0.867 84 T HN 0.473 nan 8.240 nan 0.000 0.454 85 F N 0.570 120.466 119.950 -0.091 0.000 2.727 85 F HA 0.493 5.019 4.527 -0.000 0.000 0.302 85 F C 2.107 177.846 175.800 -0.101 0.000 1.097 85 F CA -0.520 57.408 58.000 -0.120 0.000 1.330 85 F CB -0.432 38.459 39.000 -0.181 0.000 1.084 85 F HN 0.065 nan 8.300 nan 0.000 0.578 86 A N 0.553 123.399 122.820 0.043 0.000 1.903 86 A HA -0.316 4.003 4.320 -0.000 0.000 0.219 86 A C 2.318 179.908 177.584 0.010 0.000 1.191 86 A CA 2.685 54.732 52.037 0.016 0.000 0.638 86 A CB -1.232 17.765 19.000 -0.004 0.000 0.823 86 A HN 0.406 nan 8.150 nan 0.000 0.451 87 Q N -0.394 119.403 119.800 -0.004 0.000 2.050 87 Q HA -0.008 4.332 4.340 -0.000 0.000 0.202 87 Q C 2.191 178.209 176.000 0.031 0.000 0.980 87 Q CA 1.673 57.476 55.803 -0.001 0.000 0.840 87 Q CB -1.015 27.710 28.738 -0.022 0.000 0.898 87 Q HN 0.725 nan 8.270 nan 0.000 0.424 88 L N 0.528 121.791 121.223 0.066 0.000 2.131 88 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 88 L C 2.875 179.860 176.870 0.191 0.000 1.092 88 L CA 1.309 56.245 54.840 0.160 0.000 0.759 88 L CB -0.314 41.873 42.059 0.213 0.000 0.903 88 L HN 0.529 nan 8.230 nan 0.000 0.435 89 S N 0.093 115.833 115.700 0.067 0.000 2.356 89 S HA -0.239 4.231 4.470 -0.000 0.000 0.223 89 S C 2.226 176.856 174.600 0.050 0.000 1.032 89 S CA 1.732 59.940 58.200 0.014 0.000 1.005 89 S CB -0.066 63.122 63.200 -0.019 0.000 0.867 89 S HN 0.525 nan 8.310 nan 0.000 0.449 90 E N 1.240 121.458 120.200 0.029 0.000 2.077 90 E HA -0.086 4.264 4.350 -0.000 0.000 0.193 90 E C 1.963 178.556 176.600 -0.013 0.000 0.989 90 E CA 1.501 57.904 56.400 0.004 0.000 0.800 90 E CB -1.225 28.472 29.700 -0.005 0.000 0.746 90 E HN 0.541 nan 8.360 nan 0.000 0.452 91 L N 0.359 121.580 121.223 -0.004 0.000 2.012 91 L HA -0.120 4.220 4.340 -0.000 0.000 0.210 91 L C 2.391 179.176 176.870 -0.142 0.000 1.073 91 L CA 2.739 57.531 54.840 -0.080 0.000 0.748 91 L CB -0.635 41.360 42.059 -0.108 0.000 0.891 91 L HN 0.491 nan 8.230 nan 0.000 0.431 92 H N -2.178 116.867 119.070 -0.042 0.000 2.462 92 H HA -0.078 4.478 4.556 -0.000 0.000 0.292 92 H C 2.159 177.481 175.328 -0.010 0.000 1.049 92 H CA 1.366 57.410 56.048 -0.007 0.000 1.334 92 H CB -0.370 29.427 29.762 0.058 0.000 1.404 92 H HN 0.558 nan 8.280 nan 0.000 0.544 93 C N 0.588 119.928 119.300 0.068 0.000 4.332 93 C HA 0.060 4.520 4.460 -0.000 0.000 0.287 93 C C 3.038 177.828 174.990 -0.334 0.000 1.377 93 C CA 1.374 60.370 59.018 -0.037 0.000 1.723 93 C CB -0.854 26.901 27.740 0.025 0.000 2.124 93 C HN 0.633 nan 8.230 nan 0.000 0.554 94 E N 0.781 120.833 120.200 -0.247 0.000 2.097 94 E HA -0.262 4.088 4.350 -0.000 0.000 0.196 94 E C 2.110 178.458 176.600 -0.420 0.000 1.000 94 E CA 1.942 58.155 56.400 -0.310 0.000 0.804 94 E CB -0.665 28.973 29.700 -0.104 0.000 0.740 94 E HN 0.684 nan 8.360 nan 0.000 0.454 95 K N -0.516 119.727 120.400 -0.260 0.000 2.044 95 K HA 0.163 4.483 4.320 -0.000 0.000 0.204 95 K C 2.260 178.787 176.600 -0.121 0.000 1.045 95 K CA 1.127 57.324 56.287 -0.151 0.000 0.951 95 K CB -0.199 32.243 32.500 -0.097 0.000 0.738 95 K HN 0.438 nan 8.250 nan 0.000 0.443 96 L N -0.397 120.737 121.223 -0.148 0.000 2.354 96 L HA 0.054 4.394 4.340 -0.000 0.000 0.212 96 L C 0.014 176.952 176.870 0.114 0.000 1.091 96 L CA 0.144 54.962 54.840 -0.036 0.000 0.828 96 L CB -0.278 41.688 42.059 -0.154 0.000 0.973 96 L HN 0.318 nan 8.230 nan 0.000 0.461 97 H N -0.146 118.964 119.070 0.066 0.000 2.748 97 H HA -0.102 4.454 4.556 -0.000 0.000 0.322 97 H C -0.443 174.945 175.328 0.100 0.000 1.208 97 H CA 0.082 56.188 56.048 0.096 0.000 1.151 97 H CB -1.770 28.063 29.762 0.119 0.000 1.505 97 H HN 0.030 nan 8.280 nan 0.000 0.429 98 V N 1.419 121.331 119.914 -0.003 0.000 2.432 98 V HA 0.037 4.157 4.120 -0.000 0.000 0.275 98 V C 1.113 177.094 176.094 -0.189 0.000 1.043 98 V CA -0.442 61.709 62.300 -0.249 0.000 0.925 98 V CB 1.852 33.469 31.823 -0.342 0.000 0.985 98 V HN 0.362 nan 8.190 nan 0.000 0.466 99 D N 6.522 126.854 120.400 -0.113 0.000 2.425 99 D HA 0.073 4.713 4.640 -0.000 0.000 0.247 99 D C -1.590 174.379 176.300 -0.551 0.000 1.147 99 D CA -1.270 52.616 54.000 -0.189 0.000 0.879 99 D CB 2.060 42.822 40.800 -0.063 0.000 1.179 99 D HN 0.246 nan 8.370 nan 0.000 0.456 100 P HA -0.193 nan 4.420 nan 0.000 0.217 100 P C 0.977 177.928 177.300 -0.582 0.000 1.148 100 P CA 1.120 63.696 63.100 -0.874 0.000 0.834 100 P CB 0.252 31.813 31.700 -0.232 0.000 0.783 101 E N -0.147 119.876 120.200 -0.294 0.000 2.171 101 E HA -0.211 4.139 4.350 -0.000 0.000 0.197 101 E C 1.625 178.152 176.600 -0.122 0.000 0.997 101 E CA 1.431 57.749 56.400 -0.136 0.000 0.810 101 E CB -0.940 28.715 29.700 -0.076 0.000 0.738 101 E HN 0.203 nan 8.360 nan 0.000 0.467 102 N N -0.468 118.112 118.700 -0.199 0.000 2.459 102 N HA -0.103 4.637 4.740 -0.000 0.000 0.181 102 N C 1.112 176.645 175.510 0.039 0.000 1.046 102 N CA 0.719 53.726 53.050 -0.071 0.000 0.904 102 N CB -0.166 38.313 38.487 -0.013 0.000 0.964 102 N HN 0.234 nan 8.380 nan 0.000 0.444 103 F N 1.759 121.702 119.950 -0.012 0.000 2.206 103 F HA 0.038 4.565 4.527 -0.000 0.000 0.298 103 F C 2.252 178.061 175.800 0.014 0.000 1.090 103 F CA 0.473 58.454 58.000 -0.031 0.000 1.323 103 F CB -0.595 38.353 39.000 -0.085 0.000 1.028 103 F HN -0.064 nan 8.300 nan 0.000 0.492 104 K N 0.273 120.780 120.400 0.179 0.000 2.097 104 K HA -0.094 4.226 4.320 -0.000 0.000 0.205 104 K C 2.113 178.766 176.600 0.087 0.000 1.050 104 K CA 1.053 57.413 56.287 0.121 0.000 0.938 104 K CB -0.425 32.118 32.500 0.073 0.000 0.718 104 K HN 0.260 nan 8.250 nan 0.000 0.442 105 L N 0.634 121.870 121.223 0.022 0.000 2.046 105 L HA -0.186 4.153 4.340 -0.000 0.000 0.208 105 L C 2.416 179.331 176.870 0.075 0.000 1.077 105 L CA 0.528 55.336 54.840 -0.054 0.000 0.747 105 L CB -0.429 41.413 42.059 -0.361 0.000 0.896 105 L HN 0.173 nan 8.230 nan 0.000 0.432 106 L N 0.426 121.724 121.223 0.125 0.000 2.046 106 L HA -0.054 4.286 4.340 -0.000 0.000 0.208 106 L C 2.365 179.332 176.870 0.161 0.000 1.077 106 L CA 2.061 57.004 54.840 0.171 0.000 0.747 106 L CB -1.134 41.062 42.059 0.229 0.000 0.896 106 L HN 0.123 nan 8.230 nan 0.000 0.432 107 G N -0.698 108.216 108.800 0.190 0.000 2.446 107 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.217 107 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.217 107 G C 1.444 176.408 174.900 0.107 0.000 1.168 107 G CA 1.085 46.287 45.100 0.169 0.000 0.771 107 G HN 0.594 nan 8.290 nan 0.000 0.551 108 N N 0.061 118.831 118.700 0.117 0.000 2.120 108 N HA -0.050 4.690 4.740 -0.000 0.000 0.188 108 N C 2.208 177.772 175.510 0.090 0.000 1.024 108 N CA 0.732 53.849 53.050 0.113 0.000 0.852 108 N CB -0.143 38.420 38.487 0.127 0.000 1.003 108 N HN 0.304 nan 8.380 nan 0.000 0.424 109 I N 0.707 121.335 120.570 0.098 0.000 2.226 109 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 109 I C 2.262 178.361 176.117 -0.029 0.000 1.100 109 I CA 0.680 62.014 61.300 0.056 0.000 1.374 109 I CB -0.138 37.914 38.000 0.086 0.000 1.057 109 I HN 0.179 nan 8.210 nan 0.000 0.413 110 L N 0.803 121.990 121.223 -0.060 0.000 2.079 110 L HA -0.213 4.126 4.340 -0.000 0.000 0.210 110 L C 2.297 179.047 176.870 -0.199 0.000 1.081 110 L CA 1.858 56.594 54.840 -0.173 0.000 0.752 110 L CB -0.537 41.348 42.059 -0.289 0.000 0.896 110 L HN 0.105 nan 8.230 nan 0.000 0.433 111 I N -0.347 120.175 120.570 -0.080 0.000 2.179 111 I HA -0.308 3.862 4.170 -0.000 0.000 0.242 111 I C 2.598 178.623 176.117 -0.155 0.000 1.088 111 I CA 1.607 62.893 61.300 -0.023 0.000 1.357 111 I CB -0.962 37.141 38.000 0.171 0.000 1.051 111 I HN 0.284 nan 8.210 nan 0.000 0.409 112 I N -0.001 120.523 120.570 -0.077 0.000 2.252 112 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 112 I C 2.557 178.569 176.117 -0.175 0.000 1.102 112 I CA 0.870 62.120 61.300 -0.083 0.000 1.385 112 I CB -0.307 37.679 38.000 -0.022 0.000 1.064 112 I HN -0.023 nan 8.210 nan 0.000 0.414 113 V N 1.076 120.867 119.914 -0.204 0.000 2.295 113 V HA -0.279 3.840 4.120 -0.000 0.000 0.246 113 V C 2.403 178.281 176.094 -0.361 0.000 1.049 113 V CA 1.713 63.865 62.300 -0.247 0.000 1.024 113 V CB -0.543 31.113 31.823 -0.278 0.000 0.648 113 V HN 0.370 nan 8.190 nan 0.000 0.447 114 L N 0.107 121.027 121.223 -0.504 0.000 2.079 114 L HA -0.203 4.136 4.340 -0.000 0.000 0.210 114 L C 2.693 179.174 176.870 -0.649 0.000 1.081 114 L CA 1.573 56.044 54.840 -0.614 0.000 0.752 114 L CB -0.777 40.680 42.059 -1.003 0.000 0.896 114 L HN 0.386 nan 8.230 nan 0.000 0.433 115 A N 0.058 122.411 122.820 -0.778 0.000 1.930 115 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 115 A C 2.438 179.946 177.584 -0.127 0.000 1.175 115 A CA 2.091 53.882 52.037 -0.411 0.000 0.627 115 A CB -0.887 18.035 19.000 -0.130 0.000 0.815 115 A HN 0.517 nan 8.150 nan 0.000 0.443 116 T N -3.567 110.923 114.554 -0.107 0.000 2.995 116 T HA -0.108 4.241 4.350 -0.000 0.000 0.269 116 T C 1.607 176.261 174.700 -0.075 0.000 1.091 116 T CA 1.548 63.620 62.100 -0.046 0.000 1.128 116 T CB -0.619 68.245 68.868 -0.007 0.000 0.891 116 T HN 0.691 nan 8.240 nan 0.000 0.492 117 H N -0.906 117.968 119.070 -0.327 0.000 2.520 117 H HA 0.255 4.811 4.556 -0.000 0.000 0.279 117 H C -0.238 174.586 175.328 -0.840 0.000 0.990 117 H CA 0.414 56.105 56.048 -0.596 0.000 1.288 117 H CB 0.354 29.665 29.762 -0.751 0.000 1.446 117 H HN 0.407 nan 8.280 nan 0.000 0.538 118 F N 1.195 121.127 119.950 -0.030 0.000 2.564 118 F HA 0.234 4.761 4.527 -0.000 0.000 0.329 118 F C -1.784 174.047 175.800 0.050 0.000 1.458 118 F CA -2.110 55.888 58.000 -0.002 0.000 1.117 118 F CB 1.171 40.167 39.000 -0.007 0.000 1.383 118 F HN -0.023 nan 8.300 nan 0.000 0.571 119 P HA -0.249 nan 4.420 nan 0.000 0.215 119 P C 1.659 179.053 177.300 0.157 0.000 1.153 119 P CA 2.107 65.284 63.100 0.129 0.000 0.853 119 P CB 0.285 32.015 31.700 0.051 0.000 0.788 120 K N 0.633 121.121 120.400 0.146 0.000 2.057 120 K HA -0.134 4.186 4.320 -0.000 0.000 0.206 120 K C 1.990 178.689 176.600 0.165 0.000 1.050 120 K CA 1.815 58.182 56.287 0.133 0.000 0.935 120 K CB -1.482 31.085 32.500 0.112 0.000 0.715 120 K HN 0.286 nan 8.250 nan 0.000 0.439 121 E N -1.028 119.307 120.200 0.225 0.000 2.318 121 E HA 0.170 4.520 4.350 -0.000 0.000 0.193 121 E C 0.335 177.078 176.600 0.240 0.000 0.998 121 E CA -0.082 56.453 56.400 0.224 0.000 0.859 121 E CB -0.011 29.818 29.700 0.215 0.000 0.812 121 E HN 0.463 nan 8.360 nan 0.000 0.492 122 F N 3.145 123.148 119.950 0.088 0.000 2.659 122 F HA 0.086 4.612 4.527 -0.000 0.000 0.360 122 F C 0.412 176.218 175.800 0.010 0.000 1.218 122 F CA -0.511 57.510 58.000 0.035 0.000 1.317 122 F CB -0.803 38.221 39.000 0.039 0.000 1.697 122 F HN -0.164 nan 8.300 nan 0.000 0.637 123 T N 0.760 115.230 114.554 -0.140 0.000 2.754 123 T HA 0.221 4.571 4.350 -0.000 0.000 0.286 123 T C -1.518 172.996 174.700 -0.310 0.000 0.997 123 T CA -1.503 60.505 62.100 -0.153 0.000 0.982 123 T CB 0.972 69.786 68.868 -0.091 0.000 1.027 123 T HN 0.089 nan 8.240 nan 0.000 0.529 124 P HA -0.057 nan 4.420 nan 0.000 0.215 124 P C 1.657 178.799 177.300 -0.264 0.000 1.153 124 P CA 1.573 64.554 63.100 -0.198 0.000 0.853 124 P CB -0.338 31.303 31.700 -0.098 0.000 0.788 125 A N -0.862 121.791 122.820 -0.277 0.000 1.930 125 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 125 A C 2.505 179.677 177.584 -0.687 0.000 1.175 125 A CA 2.122 53.952 52.037 -0.344 0.000 0.627 125 A CB -1.597 17.279 19.000 -0.205 0.000 0.815 125 A HN 0.204 nan 8.150 nan 0.000 0.443 126 S N -0.939 114.211 115.700 -0.918 0.000 2.368 126 S HA -0.241 4.229 4.470 -0.000 0.000 0.224 126 S C 2.225 176.529 174.600 -0.493 0.000 1.029 126 S CA 1.670 59.355 58.200 -0.859 0.000 0.988 126 S CB -0.381 62.490 63.200 -0.549 0.000 0.838 126 S HN 0.670 nan 8.310 nan 0.000 0.462 127 Q N 0.142 119.479 119.800 -0.770 0.000 2.135 127 Q HA -0.118 4.222 4.340 -0.000 0.000 0.204 127 Q C 2.189 178.105 176.000 -0.139 0.000 0.981 127 Q CA 1.506 56.938 55.803 -0.618 0.000 0.856 127 Q CB -0.464 27.942 28.738 -0.553 0.000 0.902 127 Q HN 0.691 nan 8.270 nan 0.000 0.425 128 A N 0.658 123.385 122.820 -0.154 0.000 1.902 128 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 128 A C 2.253 179.855 177.584 0.030 0.000 1.181 128 A CA 1.752 53.760 52.037 -0.047 0.000 0.623 128 A CB -0.919 18.043 19.000 -0.063 0.000 0.818 128 A HN 0.552 nan 8.150 nan 0.000 0.443 129 A N -1.723 121.110 122.820 0.022 0.000 1.898 129 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 129 A C 1.968 179.613 177.584 0.101 0.000 1.181 129 A CA 1.314 53.420 52.037 0.114 0.000 0.620 129 A CB -0.834 18.221 19.000 0.092 0.000 0.819 129 A HN 0.728 nan 8.150 nan 0.000 0.442 130 W N 0.172 121.530 121.300 0.097 0.000 2.436 130 W HA -0.035 4.625 4.660 -0.000 0.000 0.284 130 W C 2.497 179.107 176.519 0.151 0.000 1.225 130 W CA 1.642 59.075 57.345 0.147 0.000 1.271 130 W CB -0.368 29.233 29.460 0.235 0.000 1.114 130 W HN 0.236 nan 8.180 nan 0.000 0.559 131 T N -0.134 114.608 114.554 0.314 0.000 2.821 131 T HA -0.212 4.138 4.350 -0.000 0.000 0.267 131 T C 1.735 176.542 174.700 0.178 0.000 1.046 131 T CA 1.456 63.688 62.100 0.221 0.000 1.139 131 T CB -0.200 68.752 68.868 0.141 0.000 0.871 131 T HN 0.102 nan 8.240 nan 0.000 0.454 132 K N 0.683 121.183 120.400 0.165 0.000 2.097 132 K HA -0.026 4.294 4.320 -0.000 0.000 0.206 132 K C 2.220 178.983 176.600 0.273 0.000 1.049 132 K CA 0.736 57.093 56.287 0.117 0.000 0.933 132 K CB -0.235 32.281 32.500 0.026 0.000 0.717 132 K HN 0.179 nan 8.250 nan 0.000 0.442 133 L N 1.450 122.904 121.223 0.385 0.000 1.976 133 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 133 L C 2.381 179.410 176.870 0.265 0.000 1.071 133 L CA 2.100 57.127 54.840 0.312 0.000 0.746 133 L CB -1.057 40.978 42.059 -0.039 0.000 0.890 133 L HN 0.258 nan 8.230 nan 0.000 0.432 134 V N -1.952 118.139 119.914 0.295 0.000 2.490 134 V HA -0.267 3.853 4.120 -0.000 0.000 0.250 134 V C 2.118 178.337 176.094 0.209 0.000 1.061 134 V CA 2.178 64.680 62.300 0.336 0.000 1.064 134 V CB -1.300 30.692 31.823 0.282 0.000 0.670 134 V HN 0.501 nan 8.190 nan 0.000 0.461 135 N N 1.182 119.979 118.700 0.163 0.000 2.120 135 N HA -0.060 4.680 4.740 -0.000 0.000 0.188 135 N C 2.012 177.577 175.510 0.091 0.000 1.024 135 N CA 1.260 54.375 53.050 0.108 0.000 0.852 135 N CB -0.323 38.202 38.487 0.065 0.000 1.003 135 N HN 0.624 nan 8.380 nan 0.000 0.424 136 A N 0.700 123.581 122.820 0.101 0.000 1.930 136 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 136 A C 2.359 179.960 177.584 0.028 0.000 1.175 136 A CA 1.000 53.098 52.037 0.102 0.000 0.627 136 A CB -0.553 18.557 19.000 0.183 0.000 0.815 136 A HN 0.090 nan 8.150 nan 0.000 0.443 137 V N -0.256 119.609 119.914 -0.082 0.000 2.358 137 V HA -0.196 3.924 4.120 -0.000 0.000 0.246 137 V C 3.032 178.879 176.094 -0.412 0.000 1.047 137 V CA 1.772 63.796 62.300 -0.459 0.000 1.035 137 V CB -1.077 30.351 31.823 -0.658 0.000 0.658 137 V HN 0.598 nan 8.190 nan 0.000 0.452 138 A N -0.545 122.184 122.820 -0.152 0.000 1.933 138 A HA -0.292 4.028 4.320 -0.000 0.000 0.218 138 A C 2.101 179.704 177.584 0.033 0.000 1.175 138 A CA 2.284 54.297 52.037 -0.040 0.000 0.628 138 A CB -0.773 18.305 19.000 0.130 0.000 0.814 138 A HN 0.728 nan 8.150 nan 0.000 0.444 139 H N -0.053 118.992 119.070 -0.041 0.000 2.326 139 H HA 0.100 4.656 4.556 -0.000 0.000 0.301 139 H C 2.185 177.489 175.328 -0.039 0.000 1.081 139 H CA 1.837 57.877 56.048 -0.013 0.000 1.334 139 H CB -0.315 29.439 29.762 -0.013 0.000 1.385 139 H HN 0.363 nan 8.280 nan 0.000 0.504 140 A N 0.532 123.283 122.820 -0.115 0.000 1.933 140 A HA -0.101 4.218 4.320 -0.000 0.000 0.218 140 A C 2.513 179.981 177.584 -0.192 0.000 1.175 140 A CA 1.548 53.496 52.037 -0.149 0.000 0.628 140 A CB -0.856 18.114 19.000 -0.048 0.000 0.814 140 A HN 0.489 nan 8.150 nan 0.000 0.444 141 L N -1.117 119.918 121.223 -0.314 0.000 2.217 141 L HA -0.098 4.242 4.340 -0.000 0.000 0.211 141 L C 2.864 179.638 176.870 -0.160 0.000 1.107 141 L CA 0.797 55.389 54.840 -0.413 0.000 0.783 141 L CB -0.337 41.113 42.059 -1.014 0.000 0.919 141 L HN 0.436 nan 8.230 nan 0.000 0.442 142 A N 0.278 123.094 122.820 -0.007 0.000 2.167 142 A HA 0.192 4.512 4.320 -0.000 0.000 0.214 142 A C 1.464 179.044 177.584 -0.006 0.000 1.151 142 A CA 0.711 52.834 52.037 0.144 0.000 0.735 142 A CB -1.006 18.081 19.000 0.145 0.000 0.802 142 A HN 0.191 nan 8.150 nan 0.000 0.467 143 L N 0.000 121.155 121.223 -0.113 0.000 2.949 143 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 143 L CA 0.000 54.769 54.840 -0.119 0.000 0.813 143 L CB 0.000 41.989 42.059 -0.117 0.000 0.961 143 L HN 0.000 nan 8.230 nan 0.000 0.502