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 2wg4_1_A DATA FIRST_RESID 40 DATA SEQUENCE LTPLAYKQFI PNVAEKTLGA SGRYEGKITR NSERFKELTP NYNPDIIFKD DATA SEQUENCE XXXXXADRLM TQRCKDKLNA LAISVMNQWP GVKLRVTEGW DEDGHHSEES DATA SEQUENCE LHYEGRAVDI TTSDRDRSKY GMLARLAVEA GFDWVYYESK AHIHCSVKAE 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 40 L HA 0.000 nan 4.340 nan 0.000 0.249 40 L C 0.000 176.868 176.870 -0.004 0.000 1.165 40 L CA 0.000 54.829 54.840 -0.018 0.000 0.813 40 L CB 0.000 42.037 42.059 -0.037 0.000 0.961 41 T N 0.165 114.723 114.554 0.007 0.000 2.795 41 T HA 0.705 5.058 4.350 0.005 0.000 0.282 41 T C -2.551 172.170 174.700 0.035 0.000 0.980 41 T CA -1.984 60.128 62.100 0.021 0.000 1.012 41 T CB 1.553 70.431 68.868 0.017 0.000 0.936 41 T HN 0.111 nan 8.240 nan 0.000 0.457 42 P HA 0.246 nan 4.420 nan 0.000 0.271 42 P C -0.332 177.023 177.300 0.091 0.000 1.244 42 P CA -0.689 62.465 63.100 0.090 0.000 0.793 42 P CB 0.486 32.261 31.700 0.126 0.000 0.984 43 L N 0.444 121.743 121.223 0.128 0.000 2.350 43 L HA 0.454 4.797 4.340 0.005 0.000 0.275 43 L C 0.807 177.796 176.870 0.199 0.000 1.099 43 L CA -0.823 54.099 54.840 0.138 0.000 0.808 43 L CB 0.841 42.982 42.059 0.137 0.000 1.149 43 L HN 0.424 nan 8.230 nan 0.000 0.442 44 A N 2.938 125.808 122.820 0.084 0.000 2.366 44 A HA 0.116 4.440 4.320 0.005 0.000 0.249 44 A C -0.692 176.811 177.584 -0.136 0.000 1.084 44 A CA -0.207 51.832 52.037 0.003 0.000 0.794 44 A CB 0.084 19.071 19.000 -0.022 0.000 1.034 44 A HN 0.590 nan 8.150 nan 0.000 0.491 45 Y N 1.337 121.342 120.300 -0.493 0.000 2.717 45 Y HA 0.132 4.685 4.550 0.005 0.000 0.330 45 Y C 0.989 176.669 175.900 -0.366 0.000 1.217 45 Y CA 1.010 58.604 58.100 -0.845 0.000 1.506 45 Y CB 0.339 38.426 38.460 -0.621 0.000 1.268 45 Y HN 0.813 nan 8.280 nan 0.000 0.561 46 K N 2.582 122.429 120.400 -0.923 0.000 3.341 46 K HA -0.317 4.006 4.320 0.005 0.000 0.305 46 K C -0.299 176.321 176.600 0.033 0.000 1.270 46 K CA 1.268 57.256 56.287 -0.499 0.000 0.897 46 K CB -1.337 30.827 32.500 -0.559 0.000 1.264 46 K HN 0.946 nan 8.250 nan 0.000 0.468 47 Q N 0.131 119.928 119.800 -0.006 0.000 2.222 47 Q HA 0.557 4.900 4.340 0.005 0.000 0.252 47 Q C -0.516 175.580 176.000 0.161 0.000 0.926 47 Q CA -0.731 55.060 55.803 -0.019 0.000 0.899 47 Q CB 0.772 29.462 28.738 -0.080 0.000 1.250 47 Q HN 0.138 nan 8.270 nan 0.000 0.441 48 F N 1.230 121.233 119.950 0.089 0.000 2.588 48 F HA 0.711 5.241 4.527 0.005 0.000 0.310 48 F C -1.321 174.392 175.800 -0.144 0.000 1.082 48 F CA -1.156 56.776 58.000 -0.114 0.000 0.929 48 F CB 1.170 39.999 39.000 -0.285 0.000 1.254 48 F HN 0.302 nan 8.300 nan 0.000 0.455 49 I N 3.460 123.976 120.570 -0.089 0.000 2.499 49 I HA 0.391 4.564 4.170 0.005 0.000 0.288 49 I C -2.424 173.726 176.117 0.055 0.000 1.048 49 I CA -2.332 58.976 61.300 0.013 0.000 1.062 49 I CB 2.837 40.835 38.000 -0.003 0.000 1.238 49 I HN 0.384 nan 8.210 nan 0.000 0.426 50 P HA 0.048 nan 4.420 nan 0.000 0.273 50 P C -0.442 177.120 177.300 0.435 0.000 1.250 50 P CA -0.350 62.925 63.100 0.292 0.000 0.793 50 P CB 0.694 32.564 31.700 0.283 0.000 1.011 51 N N -0.007 118.853 118.700 0.267 0.000 2.906 51 N HA 0.138 4.881 4.740 0.005 0.000 0.282 51 N C -0.218 175.574 175.510 0.471 0.000 1.293 51 N CA -0.168 53.031 53.050 0.248 0.000 1.059 51 N CB -1.010 37.487 38.487 0.017 0.000 1.388 51 N HN 0.206 nan 8.380 nan 0.000 0.533 52 V N -3.636 116.637 119.914 0.599 0.000 3.156 52 V HA 0.863 4.986 4.120 0.005 0.000 0.310 52 V C -0.012 176.170 176.094 0.146 0.000 1.234 52 V CA -1.441 61.057 62.300 0.331 0.000 1.065 52 V CB 0.878 32.806 31.823 0.175 0.000 1.088 52 V HN 0.064 nan 8.190 nan 0.000 0.451 53 A N 0.106 122.880 122.820 -0.076 0.000 2.511 53 A HA 0.288 4.611 4.320 0.005 0.000 0.242 53 A C 1.130 178.378 177.584 -0.561 0.000 1.069 53 A CA 0.680 52.521 52.037 -0.328 0.000 0.763 53 A CB -0.092 18.769 19.000 -0.232 0.000 1.001 53 A HN 1.143 nan 8.150 nan 0.000 0.498 54 E N 1.593 121.150 120.200 -1.072 0.000 2.085 54 E HA -0.191 4.162 4.350 0.005 0.000 0.194 54 E C 0.740 176.957 176.600 -0.638 0.000 0.994 54 E CA 1.561 57.080 56.400 -1.467 0.000 0.801 54 E CB -0.048 28.588 29.700 -1.774 0.000 0.743 54 E HN 0.689 nan 8.360 nan 0.000 0.453 55 K N 1.209 121.357 120.400 -0.420 0.000 2.708 55 K HA 0.048 4.371 4.320 0.005 0.000 0.219 55 K C -0.292 176.226 176.600 -0.138 0.000 1.068 55 K CA 0.096 56.257 56.287 -0.209 0.000 1.212 55 K CB 0.521 32.936 32.500 -0.141 0.000 0.978 55 K HN 0.177 nan 8.250 nan 0.000 0.475 56 T N -3.265 111.200 114.554 -0.150 0.000 2.934 56 T HA 0.262 4.615 4.350 0.005 0.000 0.283 56 T C 1.362 176.037 174.700 -0.042 0.000 1.005 56 T CA -0.855 61.199 62.100 -0.077 0.000 1.041 56 T CB 1.138 69.970 68.868 -0.060 0.000 1.042 56 T HN -0.006 nan 8.240 nan 0.000 0.505 57 L N 1.278 122.491 121.223 -0.017 0.000 2.187 57 L HA 0.028 4.371 4.340 0.005 0.000 0.213 57 L C 2.875 179.754 176.870 0.016 0.000 1.100 57 L CA 1.548 56.388 54.840 -0.000 0.000 0.765 57 L CB -1.022 41.039 42.059 0.003 0.000 0.904 57 L HN 1.009 nan 8.230 nan 0.000 0.437 58 G N -0.683 108.132 108.800 0.024 0.000 2.443 58 G HA2 0.016 3.979 3.960 0.005 0.000 0.219 58 G HA3 0.016 3.979 3.960 0.005 0.000 0.219 58 G C 1.256 176.206 174.900 0.083 0.000 1.131 58 G CA 0.830 45.962 45.100 0.054 0.000 0.775 58 G HN 0.480 nan 8.290 nan 0.000 0.547 59 A N 0.079 122.935 122.820 0.061 0.000 3.469 59 A HA 0.575 4.898 4.320 0.005 0.000 0.198 59 A C 2.028 179.656 177.584 0.074 0.000 2.008 59 A CA 1.003 53.102 52.037 0.103 0.000 1.746 59 A CB -0.328 18.663 19.000 -0.015 0.000 1.237 59 A HN 0.120 nan 8.150 nan 0.000 0.358 60 S N -0.504 115.203 115.700 0.011 0.000 2.556 60 S HA 0.454 4.927 4.470 0.005 0.000 0.216 60 S C 0.817 175.419 174.600 0.003 0.000 0.970 60 S CA 0.639 58.858 58.200 0.032 0.000 0.912 60 S CB -0.271 62.956 63.200 0.044 0.000 0.790 60 S HN 1.872 nan 8.310 nan 0.000 0.504 61 G N 1.981 110.767 108.800 -0.023 0.000 2.828 61 G HA2 -0.187 3.776 3.960 0.005 0.000 0.463 61 G HA3 -0.187 3.776 3.960 0.005 0.000 0.463 61 G C -0.524 174.369 174.900 -0.010 0.000 1.394 61 G CA -0.973 44.118 45.100 -0.015 0.000 0.862 61 G HN 0.315 nan 8.290 nan 0.000 0.540 62 R N -1.261 119.241 120.500 0.003 0.000 2.863 62 R HA 0.484 4.827 4.340 0.005 0.000 0.273 62 R C 0.171 176.522 176.300 0.085 0.000 1.057 62 R CA 0.036 56.155 56.100 0.032 0.000 1.191 62 R CB -0.054 30.259 30.300 0.022 0.000 1.104 62 R HN 0.734 nan 8.270 nan 0.000 0.519 63 Y N 0.822 121.110 120.300 -0.020 0.000 2.334 63 Y HA 0.214 4.767 4.550 0.005 0.000 0.336 63 Y C 0.517 176.424 175.900 0.011 0.000 0.960 63 Y CA -0.289 57.813 58.100 0.003 0.000 1.164 63 Y CB 1.247 39.712 38.460 0.009 0.000 1.155 63 Y HN 0.580 nan 8.280 nan 0.000 0.478 64 E N 3.912 123.843 120.200 -0.448 0.000 2.122 64 E HA 0.244 4.598 4.350 0.005 0.000 0.190 64 E C 0.490 176.808 176.600 -0.470 0.000 0.977 64 E CA 1.086 57.283 56.400 -0.338 0.000 0.820 64 E CB 0.267 29.842 29.700 -0.208 0.000 0.770 64 E HN 0.894 nan 8.360 nan 0.000 0.462 65 G N 0.469 108.730 108.800 -0.899 0.000 2.340 65 G HA2 0.062 4.025 3.960 0.005 0.000 0.300 65 G HA3 0.062 4.025 3.960 0.005 0.000 0.300 65 G C -1.333 173.375 174.900 -0.321 0.000 1.488 65 G CA -0.899 43.877 45.100 -0.540 0.000 0.878 65 G HN -0.034 nan 8.290 nan 0.000 0.618 66 K N 0.356 120.779 120.400 0.038 0.000 2.401 66 K HA 0.364 4.687 4.320 0.005 0.000 0.278 66 K C -0.087 176.611 176.600 0.164 0.000 1.018 66 K CA -0.220 56.164 56.287 0.161 0.000 0.981 66 K CB 0.286 32.770 32.500 -0.028 0.000 0.933 66 K HN 0.341 nan 8.250 nan 0.000 0.477 67 I N 5.163 125.932 120.570 0.331 0.000 2.307 67 I HA 0.065 4.238 4.170 0.005 0.000 0.289 67 I C 0.820 177.270 176.117 0.555 0.000 1.021 67 I CA -0.435 61.085 61.300 0.368 0.000 1.224 67 I CB 1.313 39.509 38.000 0.328 0.000 1.376 67 I HN 0.791 nan 8.210 nan 0.000 0.470 68 T N 2.599 117.370 114.554 0.362 0.000 2.855 68 T HA 0.451 4.804 4.350 0.005 0.000 0.275 68 T C 1.096 175.917 174.700 0.202 0.000 1.022 68 T CA -0.591 61.712 62.100 0.338 0.000 0.977 68 T CB 1.404 70.358 68.868 0.143 0.000 1.559 68 T HN 0.458 nan 8.240 nan 0.000 0.600 69 R N 0.479 120.957 120.500 -0.037 0.000 2.105 69 R HA 0.083 4.426 4.340 0.005 0.000 0.214 69 R C 1.923 178.083 176.300 -0.233 0.000 1.091 69 R CA 1.045 56.871 56.100 -0.456 0.000 1.007 69 R CB -0.354 29.676 30.300 -0.450 0.000 0.912 69 R HN 0.768 nan 8.270 nan 0.000 0.450 70 N N 0.883 119.530 118.700 -0.089 0.000 2.521 70 N HA -0.082 4.661 4.740 0.005 0.000 0.188 70 N C -0.152 175.361 175.510 0.004 0.000 1.146 70 N CA 0.199 53.226 53.050 -0.038 0.000 0.893 70 N CB 0.022 38.495 38.487 -0.024 0.000 0.975 70 N HN -0.020 nan 8.380 nan 0.000 0.451 71 S N -0.702 115.018 115.700 0.034 0.000 2.475 71 S HA 0.305 4.778 4.470 0.005 0.000 0.281 71 S C 0.596 175.252 174.600 0.094 0.000 1.198 71 S CA -0.746 57.492 58.200 0.064 0.000 1.063 71 S CB 1.678 64.930 63.200 0.087 0.000 0.972 71 S HN -0.035 nan 8.310 nan 0.000 0.486 72 E N 1.883 122.121 120.200 0.064 0.000 2.209 72 E HA -0.132 4.221 4.350 0.005 0.000 0.196 72 E C 1.758 178.401 176.600 0.071 0.000 0.993 72 E CA 0.947 57.385 56.400 0.064 0.000 0.819 72 E CB -0.132 29.587 29.700 0.033 0.000 0.745 72 E HN 0.698 nan 8.360 nan 0.000 0.477 73 R N -0.400 120.137 120.500 0.062 0.000 2.339 73 R HA -0.028 4.315 4.340 0.005 0.000 0.199 73 R C 1.285 177.599 176.300 0.024 0.000 1.018 73 R CA 0.074 56.189 56.100 0.025 0.000 1.036 73 R CB -0.274 30.031 30.300 0.008 0.000 0.899 73 R HN 0.253 nan 8.270 nan 0.000 0.473 74 F N 1.079 120.987 119.950 -0.070 0.000 2.604 74 F HA -0.070 4.460 4.527 0.005 0.000 0.298 74 F C 1.235 176.945 175.800 -0.150 0.000 1.131 74 F CA 0.890 58.813 58.000 -0.129 0.000 1.457 74 F CB 0.347 39.298 39.000 -0.082 0.000 1.095 74 F HN -0.151 nan 8.300 nan 0.000 0.574 75 K N 0.705 120.993 120.400 -0.187 0.000 2.432 75 K HA -0.031 4.292 4.320 0.005 0.000 0.196 75 K C 1.385 177.818 176.600 -0.278 0.000 1.038 75 K CA 0.686 56.829 56.287 -0.239 0.000 0.986 75 K CB -0.392 32.064 32.500 -0.073 0.000 0.782 75 K HN 0.484 nan 8.250 nan 0.000 0.485 76 E N 0.533 120.573 120.200 -0.266 0.000 2.435 76 E HA 0.052 4.405 4.350 0.005 0.000 0.195 76 E C 0.020 176.440 176.600 -0.300 0.000 1.029 76 E CA 0.063 56.328 56.400 -0.225 0.000 0.865 76 E CB 0.128 29.732 29.700 -0.159 0.000 0.833 76 E HN 0.159 nan 8.360 nan 0.000 0.510 77 L N 1.863 122.793 121.223 -0.489 0.000 2.265 77 L HA 0.272 4.615 4.340 0.005 0.000 0.288 77 L C 0.091 176.655 176.870 -0.510 0.000 1.058 77 L CA -0.443 54.066 54.840 -0.552 0.000 0.809 77 L CB 1.088 42.634 42.059 -0.854 0.000 1.179 77 L HN -0.032 nan 8.230 nan 0.000 0.429 78 T N 0.852 115.210 114.554 -0.327 0.000 2.909 78 T HA 0.548 4.901 4.350 0.005 0.000 0.299 78 T C -2.875 171.689 174.700 -0.227 0.000 1.073 78 T CA -2.384 59.565 62.100 -0.252 0.000 0.999 78 T CB 2.092 70.852 68.868 -0.179 0.000 1.098 78 T HN 0.117 nan 8.240 nan 0.000 0.477 79 P HA 0.247 nan 4.420 nan 0.000 0.268 79 P C -0.654 176.341 177.300 -0.509 0.000 1.205 79 P CA -0.325 62.501 63.100 -0.456 0.000 0.771 79 P CB 0.312 31.608 31.700 -0.673 0.000 0.858 80 N N 2.249 120.647 118.700 -0.503 0.000 2.546 80 N HA 0.135 4.878 4.740 0.005 0.000 0.238 80 N C -1.030 174.227 175.510 -0.421 0.000 0.984 80 N CA -0.360 52.508 53.050 -0.304 0.000 0.935 80 N CB -0.043 38.441 38.487 -0.006 0.000 1.122 80 N HN 0.226 nan 8.380 nan 0.000 0.510 81 Y N 1.389 121.636 120.300 -0.088 0.000 2.882 81 Y HA 0.248 4.801 4.550 0.005 0.000 0.361 81 Y C 0.779 176.667 175.900 -0.020 0.000 1.058 81 Y CA -0.728 57.315 58.100 -0.096 0.000 1.575 81 Y CB -0.580 37.836 38.460 -0.073 0.000 1.383 81 Y HN 0.427 nan 8.280 nan 0.000 0.515 82 N N 2.935 121.714 118.700 0.132 0.000 2.431 82 N HA 0.034 4.777 4.740 0.005 0.000 0.265 82 N C -1.650 173.956 175.510 0.160 0.000 1.184 82 N CA -1.665 51.473 53.050 0.147 0.000 0.943 82 N CB 1.211 39.793 38.487 0.158 0.000 1.080 82 N HN 0.096 nan 8.380 nan 0.000 0.477 83 P HA -0.004 nan 4.420 nan 0.000 0.230 83 P C -0.357 177.008 177.300 0.109 0.000 1.158 83 P CA 0.826 63.990 63.100 0.106 0.000 0.769 83 P CB 0.448 32.192 31.700 0.073 0.000 0.807 84 D N -0.023 120.444 120.400 0.111 0.000 2.395 84 D HA 0.233 4.876 4.640 0.005 0.000 0.226 84 D C 0.557 176.923 176.300 0.110 0.000 1.146 84 D CA 0.200 54.259 54.000 0.097 0.000 0.830 84 D CB 0.264 41.112 40.800 0.080 0.000 0.958 84 D HN 0.300 nan 8.370 nan 0.000 0.501 85 I N 0.546 121.211 120.570 0.160 0.000 2.619 85 I HA 0.288 4.461 4.170 0.005 0.000 0.292 85 I C -0.750 175.496 176.117 0.215 0.000 1.100 85 I CA -1.067 60.326 61.300 0.155 0.000 1.043 85 I CB 2.372 40.501 38.000 0.214 0.000 1.239 85 I HN -0.362 nan 8.210 nan 0.000 0.420 86 I N 5.769 126.381 120.570 0.070 0.000 2.304 86 I HA 0.276 4.449 4.170 0.005 0.000 0.291 86 I C -0.617 175.509 176.117 0.015 0.000 1.018 86 I CA 0.186 61.547 61.300 0.102 0.000 1.260 86 I CB 0.267 38.288 38.000 0.036 0.000 1.390 86 I HN 0.244 nan 8.210 nan 0.000 0.475 87 F N 6.081 126.046 119.950 0.024 0.000 2.385 87 F HA 0.344 4.874 4.527 0.005 0.000 0.360 87 F C 1.499 177.308 175.800 0.015 0.000 1.122 87 F CA -0.476 57.536 58.000 0.020 0.000 1.090 87 F CB 1.329 40.347 39.000 0.030 0.000 1.150 87 F HN 0.486 nan 8.300 nan 0.000 0.472 88 K N 1.654 122.113 120.400 0.098 0.000 2.002 88 K HA -0.173 4.150 4.320 0.005 0.000 0.209 88 K C 0.553 177.199 176.600 0.077 0.000 1.048 88 K CA 1.517 57.839 56.287 0.058 0.000 0.930 88 K CB -0.019 32.481 32.500 -0.000 0.000 0.714 88 K HN 0.840 nan 8.250 nan 0.000 0.438 96 D N -0.023 120.503 120.400 0.210 0.000 2.360 96 D HA 0.141 4.784 4.640 0.005 0.000 0.210 96 D C 1.722 178.231 176.300 0.348 0.000 1.047 96 D CA 0.583 54.753 54.000 0.284 0.000 0.854 96 D CB 0.141 41.112 40.800 0.284 0.000 0.936 96 D HN 0.516 nan 8.370 nan 0.000 0.514 97 R N -0.620 119.948 120.500 0.114 0.000 2.280 97 R HA 0.229 4.572 4.340 0.005 0.000 0.195 97 R C 0.394 176.680 176.300 -0.023 0.000 0.935 97 R CA -0.111 55.941 56.100 -0.080 0.000 1.033 97 R CB 0.506 30.443 30.300 -0.606 0.000 0.964 97 R HN 0.125 nan 8.270 nan 0.000 0.489 98 L N 3.013 124.260 121.223 0.039 0.000 2.455 98 L HA 0.198 4.541 4.340 0.005 0.000 0.272 98 L C 0.287 177.143 176.870 -0.024 0.000 1.174 98 L CA 0.527 55.330 54.840 -0.060 0.000 0.869 98 L CB 0.357 42.352 42.059 -0.106 0.000 1.130 98 L HN 0.154 nan 8.230 nan 0.000 0.474 99 M N 0.910 120.441 119.600 -0.114 0.000 2.853 99 M HA 0.365 4.848 4.480 0.005 0.000 0.273 99 M C -0.490 175.743 176.300 -0.112 0.000 1.128 99 M CA -0.930 54.332 55.300 -0.063 0.000 0.814 99 M CB 1.831 34.459 32.600 0.046 0.000 1.667 99 M HN 0.422 nan 8.290 nan 0.000 0.519 100 T N -1.056 113.448 114.554 -0.083 0.000 2.813 100 T HA 0.197 4.550 4.350 0.005 0.000 0.297 100 T C 0.798 175.454 174.700 -0.072 0.000 1.036 100 T CA -0.142 61.903 62.100 -0.091 0.000 1.044 100 T CB 1.014 69.843 68.868 -0.065 0.000 0.993 100 T HN 0.725 nan 8.240 nan 0.000 0.535 101 Q N 0.628 120.381 119.800 -0.078 0.000 2.020 101 Q HA -0.131 4.212 4.340 0.005 0.000 0.202 101 Q C 2.435 178.393 176.000 -0.069 0.000 0.982 101 Q CA 1.794 57.556 55.803 -0.069 0.000 0.838 101 Q CB -0.454 28.244 28.738 -0.065 0.000 0.899 101 Q HN 0.856 nan 8.270 nan 0.000 0.423 102 R N -0.240 120.217 120.500 -0.072 0.000 2.159 102 R HA -0.147 4.196 4.340 0.005 0.000 0.237 102 R C 2.429 178.650 176.300 -0.131 0.000 1.131 102 R CA 1.480 57.524 56.100 -0.093 0.000 0.982 102 R CB -0.472 29.783 30.300 -0.076 0.000 0.868 102 R HN 0.323 nan 8.270 nan 0.000 0.453 103 C N 0.549 119.800 119.300 -0.083 0.000 2.486 103 C HA 0.062 4.525 4.460 0.005 0.000 0.279 103 C C 2.163 177.125 174.990 -0.046 0.000 1.302 103 C CA 0.727 59.713 59.018 -0.054 0.000 1.720 103 C CB -0.489 27.272 27.740 0.035 0.000 2.030 103 C HN 0.500 nan 8.230 nan 0.000 0.490 104 K N 0.658 121.038 120.400 -0.033 0.000 2.063 104 K HA -0.142 4.181 4.320 0.005 0.000 0.208 104 K C 1.563 178.142 176.600 -0.036 0.000 1.048 104 K CA 2.035 58.315 56.287 -0.012 0.000 0.928 104 K CB -0.259 32.226 32.500 -0.025 0.000 0.713 104 K HN 0.543 nan 8.250 nan 0.000 0.442 105 D N 1.021 121.375 120.400 -0.078 0.000 2.077 105 D HA -0.139 4.504 4.640 0.005 0.000 0.193 105 D C 1.817 178.033 176.300 -0.141 0.000 0.989 105 D CA 1.269 55.214 54.000 -0.092 0.000 0.831 105 D CB -0.215 40.525 40.800 -0.100 0.000 0.979 105 D HN -0.065 nan 8.370 nan 0.000 0.449 106 K N 0.308 120.537 120.400 -0.286 0.000 2.113 106 K HA -0.105 4.218 4.320 0.005 0.000 0.208 106 K C 1.894 178.308 176.600 -0.310 0.000 1.047 106 K CA 0.310 56.283 56.287 -0.524 0.000 0.928 106 K CB -0.590 31.175 32.500 -1.225 0.000 0.716 106 K HN 0.059 nan 8.250 nan 0.000 0.446 107 L N 0.851 122.017 121.223 -0.095 0.000 2.072 107 L HA -0.050 4.293 4.340 0.005 0.000 0.205 107 L C 1.345 178.279 176.870 0.106 0.000 1.079 107 L CA 1.661 56.610 54.840 0.181 0.000 0.752 107 L CB -0.612 41.570 42.059 0.205 0.000 0.906 107 L HN 0.162 nan 8.230 nan 0.000 0.436 108 N N 0.128 118.859 118.700 0.051 0.000 2.166 108 N HA -0.107 4.636 4.740 0.005 0.000 0.186 108 N C 1.808 177.341 175.510 0.037 0.000 1.019 108 N CA 1.445 54.525 53.050 0.049 0.000 0.856 108 N CB -0.372 38.134 38.487 0.031 0.000 0.993 108 N HN 0.463 nan 8.380 nan 0.000 0.426 109 A N 0.548 123.375 122.820 0.012 0.000 1.972 109 A HA -0.064 4.259 4.320 0.005 0.000 0.219 109 A C 2.181 179.790 177.584 0.040 0.000 1.169 109 A CA 0.833 52.875 52.037 0.009 0.000 0.635 109 A CB -0.460 18.526 19.000 -0.025 0.000 0.810 109 A HN 0.230 nan 8.150 nan 0.000 0.446 110 L N -0.579 120.693 121.223 0.082 0.000 2.131 110 L HA 0.132 4.475 4.340 0.005 0.000 0.206 110 L C 2.646 179.567 176.870 0.085 0.000 1.087 110 L CA 1.791 56.698 54.840 0.113 0.000 0.767 110 L CB -0.798 41.388 42.059 0.212 0.000 0.917 110 L HN 0.312 nan 8.230 nan 0.000 0.441 111 A N -0.167 122.702 122.820 0.081 0.000 1.927 111 A HA -0.256 4.067 4.320 0.005 0.000 0.220 111 A C 2.160 179.783 177.584 0.065 0.000 1.185 111 A CA 2.416 54.496 52.037 0.072 0.000 0.639 111 A CB -0.873 18.173 19.000 0.077 0.000 0.820 111 A HN 0.442 nan 8.150 nan 0.000 0.451 112 I N -0.789 119.812 120.570 0.052 0.000 2.202 112 I HA -0.155 4.018 4.170 0.005 0.000 0.242 112 I C 2.721 178.857 176.117 0.031 0.000 1.091 112 I CA 1.793 63.116 61.300 0.039 0.000 1.368 112 I CB -0.579 37.437 38.000 0.026 0.000 1.058 112 I HN 0.310 nan 8.210 nan 0.000 0.410 113 S N -0.160 115.555 115.700 0.026 0.000 2.420 113 S HA -0.154 4.319 4.470 0.005 0.000 0.237 113 S C 2.119 176.717 174.600 -0.004 0.000 1.023 113 S CA 1.463 59.663 58.200 0.001 0.000 0.991 113 S CB -0.285 62.919 63.200 0.006 0.000 0.792 113 S HN 0.227 nan 8.310 nan 0.000 0.488 114 V N 3.167 123.120 119.914 0.064 0.000 2.239 114 V HA -0.187 3.936 4.120 0.005 0.000 0.242 114 V C 2.459 178.654 176.094 0.168 0.000 1.038 114 V CA 2.080 64.476 62.300 0.160 0.000 1.002 114 V CB -0.769 31.175 31.823 0.202 0.000 0.641 114 V HN 0.700 nan 8.190 nan 0.000 0.449 115 M N 0.723 120.398 119.600 0.125 0.000 2.358 115 M HA -0.115 4.368 4.480 0.005 0.000 0.264 115 M C 1.800 178.136 176.300 0.059 0.000 1.064 115 M CA 2.231 57.598 55.300 0.111 0.000 1.093 115 M CB -0.997 31.653 32.600 0.084 0.000 1.401 115 M HN 0.386 nan 8.290 nan 0.000 0.440 116 N N 0.797 119.507 118.700 0.016 0.000 2.331 116 N HA -0.165 4.578 4.740 0.005 0.000 0.180 116 N C 1.700 177.152 175.510 -0.097 0.000 1.019 116 N CA 1.432 54.464 53.050 -0.029 0.000 0.881 116 N CB 0.002 38.468 38.487 -0.035 0.000 0.972 116 N HN 0.532 nan 8.380 nan 0.000 0.435 117 Q N -1.001 118.696 119.800 -0.171 0.000 2.134 117 Q HA 0.104 4.447 4.340 0.005 0.000 0.195 117 Q C -0.413 175.302 176.000 -0.475 0.000 0.958 117 Q CA 0.783 56.310 55.803 -0.460 0.000 0.840 117 Q CB 0.122 28.350 28.738 -0.850 0.000 0.918 117 Q HN 0.222 nan 8.270 nan 0.000 0.467 118 W N 0.621 121.929 121.300 0.013 0.000 2.706 118 W HA 0.439 5.102 4.660 0.004 0.000 0.346 118 W C -2.304 174.223 176.519 0.013 0.000 1.071 118 W CA -2.508 54.845 57.345 0.014 0.000 1.206 118 W CB 0.642 30.112 29.460 0.017 0.000 1.413 118 W HN -0.036 nan 8.180 nan 0.000 0.542 119 P HA 0.152 nan 4.420 nan 0.000 0.269 119 P C 0.699 178.074 177.300 0.125 0.000 1.252 119 P CA 0.759 63.943 63.100 0.141 0.000 0.780 119 P CB 0.161 31.929 31.700 0.113 0.000 0.829 120 G N 2.337 111.198 108.800 0.101 0.000 2.203 120 G HA2 -0.219 3.744 3.960 0.005 0.000 0.263 120 G HA3 -0.219 3.744 3.960 0.005 0.000 0.263 120 G C 0.061 175.010 174.900 0.082 0.000 1.012 120 G CA -0.097 45.050 45.100 0.078 0.000 0.749 120 G HN 0.489 nan 8.290 nan 0.000 0.512 121 V N 0.324 120.312 119.914 0.124 0.000 2.398 121 V HA 0.517 4.640 4.120 0.005 0.000 0.286 121 V C 0.587 176.752 176.094 0.120 0.000 1.026 121 V CA -0.608 61.755 62.300 0.106 0.000 0.868 121 V CB 1.646 33.539 31.823 0.117 0.000 0.982 121 V HN 0.323 nan 8.190 nan 0.000 0.443 122 K N 2.737 123.180 120.400 0.071 0.000 2.210 122 K HA 0.636 4.959 4.320 0.005 0.000 0.236 122 K C -0.954 175.673 176.600 0.046 0.000 1.016 122 K CA -1.049 55.279 56.287 0.068 0.000 0.913 122 K CB 1.800 34.333 32.500 0.055 0.000 1.141 122 K HN 0.410 nan 8.250 nan 0.000 0.462 123 L N 1.636 122.881 121.223 0.038 0.000 2.305 123 L HA 0.269 4.612 4.340 0.005 0.000 0.281 123 L C -0.361 176.472 176.870 -0.061 0.000 1.085 123 L CA 0.242 55.078 54.840 -0.007 0.000 0.813 123 L CB 0.668 42.731 42.059 0.007 0.000 1.157 123 L HN 0.480 nan 8.230 nan 0.000 0.436 124 R N 4.415 124.848 120.500 -0.112 0.000 2.437 124 R HA 0.621 4.964 4.340 0.005 0.000 0.310 124 R C -1.825 174.341 176.300 -0.223 0.000 0.955 124 R CA -0.681 55.331 56.100 -0.147 0.000 0.851 124 R CB 1.532 31.771 30.300 -0.102 0.000 1.161 124 R HN 0.548 nan 8.270 nan 0.000 0.446 125 V N 4.485 124.197 119.914 -0.338 0.000 2.370 125 V HA 0.159 4.282 4.120 0.005 0.000 0.279 125 V C 1.245 177.187 176.094 -0.254 0.000 1.029 125 V CA -0.249 61.826 62.300 -0.374 0.000 0.870 125 V CB 1.406 32.821 31.823 -0.681 0.000 0.984 125 V HN 1.029 nan 8.190 nan 0.000 0.451 126 T N 0.898 115.343 114.554 -0.181 0.000 3.040 126 T HA 0.217 4.570 4.350 0.005 0.000 0.252 126 T C 0.398 175.026 174.700 -0.120 0.000 1.064 126 T CA 0.200 62.217 62.100 -0.137 0.000 1.110 126 T CB 0.448 69.227 68.868 -0.148 0.000 0.921 126 T HN 0.517 nan 8.240 nan 0.000 0.480 127 E N -0.870 119.265 120.200 -0.109 0.000 2.354 127 E HA 0.616 4.969 4.350 0.005 0.000 0.283 127 E C -0.079 176.560 176.600 0.064 0.000 0.938 127 E CA -0.273 56.094 56.400 -0.056 0.000 0.777 127 E CB 1.398 31.003 29.700 -0.158 0.000 1.222 127 E HN 0.157 nan 8.360 nan 0.000 0.423 128 G N 2.293 111.184 108.800 0.151 0.000 2.710 128 G HA2 0.149 4.112 3.960 0.005 0.000 0.198 128 G HA3 0.149 4.112 3.960 0.005 0.000 0.198 128 G C -1.090 174.031 174.900 0.369 0.000 1.797 128 G CA -0.333 44.927 45.100 0.267 0.000 0.759 128 G HN 0.436 nan 8.290 nan 0.000 0.808 129 W N 2.601 123.995 121.300 0.158 0.000 2.272 129 W HA 0.614 5.276 4.660 0.005 0.000 0.318 129 W C -1.030 175.585 176.519 0.160 0.000 1.255 129 W CA -0.985 56.453 57.345 0.155 0.000 1.200 129 W CB 1.126 30.676 29.460 0.150 0.000 1.170 129 W HN 0.161 nan 8.180 nan 0.000 0.549 130 D N 4.656 124.761 120.400 -0.493 0.000 2.427 130 D HA 0.014 4.657 4.640 0.005 0.000 0.226 130 D C 0.719 176.507 176.300 -0.853 0.000 1.076 130 D CA -0.057 53.666 54.000 -0.462 0.000 0.849 130 D CB 1.180 41.881 40.800 -0.165 0.000 1.052 130 D HN 0.751 nan 8.370 nan 0.000 0.515 131 E N 2.396 122.037 120.200 -0.931 0.000 2.268 131 E HA -0.122 4.231 4.350 0.005 0.000 0.195 131 E C -0.671 175.772 176.600 -0.261 0.000 0.995 131 E CA 0.659 56.525 56.400 -0.890 0.000 0.836 131 E CB 0.283 29.673 29.700 -0.517 0.000 0.763 131 E HN 0.560 nan 8.360 nan 0.000 0.491 132 D N -2.235 118.111 120.400 -0.089 0.000 2.625 132 D HA 0.307 4.950 4.640 0.005 0.000 0.203 132 D C 0.250 176.488 176.300 -0.104 0.000 1.230 132 D CA 0.056 54.043 54.000 -0.022 0.000 0.784 132 D CB 0.042 40.805 40.800 -0.062 0.000 1.936 132 D HN 0.159 nan 8.370 nan 0.000 0.522 133 G N 2.143 110.935 108.800 -0.014 0.000 2.575 133 G HA2 -0.194 3.769 3.960 0.005 0.000 0.267 133 G HA3 -0.194 3.769 3.960 0.005 0.000 0.267 133 G C 0.509 175.339 174.900 -0.118 0.000 1.264 133 G CA 1.550 46.557 45.100 -0.156 0.000 0.935 133 G HN 1.706 nan 8.290 nan 0.000 0.568 134 H N -2.011 117.062 119.070 0.005 0.000 3.612 134 H HA -0.178 4.381 4.556 0.005 0.000 0.212 134 H C 0.811 175.897 175.328 -0.403 0.000 1.041 134 H CA 1.809 57.752 56.048 -0.175 0.000 1.205 134 H CB -1.245 28.396 29.762 -0.202 0.000 1.159 134 H HN 0.837 nan 8.280 nan 0.000 0.323 135 H N -0.765 118.325 119.070 0.034 0.000 2.961 135 H HA 0.419 4.978 4.556 0.005 0.000 0.371 135 H C -0.117 175.288 175.328 0.128 0.000 1.190 135 H CA -0.250 55.777 56.048 -0.035 0.000 1.138 135 H CB 1.857 31.392 29.762 -0.378 0.000 1.816 135 H HN 0.214 nan 8.280 nan 0.000 0.551 136 S N 1.473 117.305 115.700 0.220 0.000 2.585 136 S HA 0.086 4.559 4.470 0.005 0.000 0.273 136 S C 0.341 175.093 174.600 0.253 0.000 1.339 136 S CA -0.785 57.518 58.200 0.172 0.000 1.028 136 S CB 1.112 64.361 63.200 0.081 0.000 0.906 136 S HN 0.466 nan 8.310 nan 0.000 0.528 137 E N 1.220 121.506 120.200 0.143 0.000 2.459 137 E HA -0.017 4.336 4.350 0.005 0.000 0.264 137 E C 0.539 177.077 176.600 -0.103 0.000 1.055 137 E CA 0.678 57.111 56.400 0.055 0.000 0.957 137 E CB 0.092 29.776 29.700 -0.027 0.000 0.952 137 E HN 0.881 nan 8.360 nan 0.000 0.448 138 E N -0.702 119.256 120.200 -0.403 0.000 3.628 138 E HA -0.191 4.162 4.350 0.005 0.000 0.309 138 E C -0.343 175.830 176.600 -0.712 0.000 0.839 138 E CA 0.630 56.285 56.400 -1.242 0.000 1.123 138 E CB -1.381 27.902 29.700 -0.696 0.000 1.568 138 E HN 0.288 nan 8.360 nan 0.000 0.440 139 S N 0.318 115.924 115.700 -0.157 0.000 2.528 139 S HA 0.253 4.726 4.470 0.005 0.000 0.277 139 S C 1.286 175.915 174.600 0.048 0.000 1.297 139 S CA -0.467 57.697 58.200 -0.060 0.000 1.052 139 S CB 0.595 63.731 63.200 -0.107 0.000 0.917 139 S HN 0.324 nan 8.310 nan 0.000 0.492 140 L N 4.876 126.123 121.223 0.041 0.000 2.450 140 L HA -0.068 4.275 4.340 0.005 0.000 0.224 140 L C 1.892 178.789 176.870 0.044 0.000 1.149 140 L CA 0.702 55.612 54.840 0.118 0.000 0.816 140 L CB -0.685 41.412 42.059 0.065 0.000 0.932 140 L HN 0.788 nan 8.230 nan 0.000 0.449 141 H N -1.127 117.910 119.070 -0.056 0.000 2.489 141 H HA -0.136 4.423 4.556 0.005 0.000 0.293 141 H C 1.735 177.061 175.328 -0.004 0.000 1.066 141 H CA 1.285 57.233 56.048 -0.166 0.000 1.305 141 H CB 0.064 29.413 29.762 -0.688 0.000 1.386 141 H HN 0.342 nan 8.280 nan 0.000 0.551 142 Y N 0.820 121.277 120.300 0.261 0.000 2.561 142 Y HA -0.017 4.536 4.550 0.005 0.000 0.291 142 Y C 1.505 177.701 175.900 0.493 0.000 1.141 142 Y CA 0.546 58.849 58.100 0.338 0.000 1.303 142 Y CB 0.336 38.990 38.460 0.324 0.000 1.015 142 Y HN 0.244 nan 8.280 nan 0.000 0.547 143 E N -1.428 119.086 120.200 0.523 0.000 2.603 143 E HA 0.235 4.588 4.350 0.005 0.000 0.211 143 E C 1.300 178.030 176.600 0.216 0.000 0.995 143 E CA 0.311 56.906 56.400 0.325 0.000 0.990 143 E CB 0.505 30.325 29.700 0.201 0.000 1.036 143 E HN 0.330 nan 8.360 nan 0.000 0.475 144 G N 2.494 111.504 108.800 0.350 0.000 2.233 144 G HA2 -0.367 3.596 3.960 0.005 0.000 0.270 144 G HA3 -0.367 3.596 3.960 0.005 0.000 0.270 144 G C 0.836 175.798 174.900 0.104 0.000 1.011 144 G CA 0.604 45.830 45.100 0.211 0.000 0.762 144 G HN 0.279 nan 8.290 nan 0.000 0.511 145 R N -0.472 120.084 120.500 0.093 0.000 2.362 145 R HA 0.535 4.878 4.340 0.005 0.000 0.227 145 R C 0.977 177.289 176.300 0.020 0.000 0.905 145 R CA 0.714 56.849 56.100 0.058 0.000 1.067 145 R CB 0.702 31.041 30.300 0.064 0.000 1.078 145 R HN 0.583 nan 8.270 nan 0.000 0.516 146 A N 1.020 123.791 122.820 -0.082 0.000 2.413 146 A HA 0.680 5.003 4.320 0.005 0.000 0.307 146 A C -0.621 176.819 177.584 -0.240 0.000 1.087 146 A CA -0.663 51.179 52.037 -0.326 0.000 0.750 146 A CB 1.779 20.361 19.000 -0.697 0.000 1.296 146 A HN 0.011 nan 8.150 nan 0.000 0.423 147 V N -1.030 118.739 119.914 -0.242 0.000 2.932 147 V HA 0.672 4.795 4.120 0.005 0.000 0.307 147 V C -1.713 174.360 176.094 -0.035 0.000 1.147 147 V CA -1.005 61.276 62.300 -0.031 0.000 0.951 147 V CB 2.144 33.933 31.823 -0.057 0.000 1.031 147 V HN 0.706 nan 8.190 nan 0.000 0.426 148 D N 4.607 125.045 120.400 0.064 0.000 2.303 148 D HA 0.697 5.340 4.640 0.005 0.000 0.236 148 D C -0.190 176.044 176.300 -0.110 0.000 1.068 148 D CA 0.149 54.152 54.000 0.006 0.000 0.830 148 D CB 2.260 42.930 40.800 -0.217 0.000 1.109 148 D HN 0.922 nan 8.370 nan 0.000 0.496 149 I N -1.222 119.271 120.570 -0.129 0.000 2.689 149 I HA 0.740 4.913 4.170 0.005 0.000 0.299 149 I C -0.216 175.709 176.117 -0.319 0.000 1.059 149 I CA -0.706 60.463 61.300 -0.219 0.000 1.055 149 I CB 2.539 40.393 38.000 -0.243 0.000 1.243 149 I HN 0.249 nan 8.210 nan 0.000 0.425 150 T N 0.041 114.392 114.554 -0.338 0.000 2.812 150 T HA 0.603 4.956 4.350 0.005 0.000 0.294 150 T C 0.029 174.544 174.700 -0.309 0.000 1.159 150 T CA -0.329 61.453 62.100 -0.531 0.000 1.008 150 T CB 1.481 70.144 68.868 -0.342 0.000 1.289 150 T HN 0.892 nan 8.240 nan 0.000 0.514 151 T N -0.495 113.914 114.554 -0.242 0.000 2.849 151 T HA 0.379 4.732 4.350 0.005 0.000 0.284 151 T C 1.731 176.391 174.700 -0.066 0.000 1.004 151 T CA -0.029 61.992 62.100 -0.131 0.000 1.021 151 T CB 0.831 69.585 68.868 -0.190 0.000 1.013 151 T HN 1.023 nan 8.240 nan 0.000 0.527 152 S N 0.623 116.288 115.700 -0.057 0.000 2.382 152 S HA -0.172 4.301 4.470 0.005 0.000 0.228 152 S C 1.354 175.938 174.600 -0.027 0.000 1.027 152 S CA 1.203 59.385 58.200 -0.030 0.000 0.991 152 S CB -0.878 62.314 63.200 -0.013 0.000 0.823 152 S HN 0.912 nan 8.310 nan 0.000 0.469 153 D N 0.692 121.062 120.400 -0.050 0.000 2.363 153 D HA 0.028 4.671 4.640 0.005 0.000 0.226 153 D C 0.794 177.073 176.300 -0.035 0.000 1.020 153 D CA 0.002 53.972 54.000 -0.051 0.000 0.892 153 D CB -0.712 40.036 40.800 -0.087 0.000 0.900 153 D HN 0.448 nan 8.370 nan 0.000 0.531 154 R N -0.697 119.810 120.500 0.011 0.000 3.875 154 R HA -0.181 4.162 4.340 0.005 0.000 0.321 154 R C -0.814 175.469 176.300 -0.029 0.000 1.196 154 R CA 0.880 57.023 56.100 0.071 0.000 0.868 154 R CB -2.255 28.063 30.300 0.031 0.000 1.333 154 R HN 0.237 nan 8.270 nan 0.000 0.522 155 D N 0.791 121.148 120.400 -0.071 0.000 2.367 155 D HA 0.058 4.701 4.640 0.005 0.000 0.255 155 D C 1.210 177.265 176.300 -0.408 0.000 1.300 155 D CA 0.097 53.978 54.000 -0.197 0.000 0.959 155 D CB 0.506 41.183 40.800 -0.204 0.000 1.064 155 D HN 0.159 nan 8.370 nan 0.000 0.509 156 R N 1.431 121.539 120.500 -0.653 0.000 2.200 156 R HA -0.142 4.201 4.340 0.005 0.000 0.234 156 R C 2.053 178.018 176.300 -0.559 0.000 1.127 156 R CA 1.309 56.734 56.100 -1.125 0.000 0.989 156 R CB -0.105 29.812 30.300 -0.638 0.000 0.869 156 R HN 0.450 nan 8.270 nan 0.000 0.459 157 S N 0.945 116.481 115.700 -0.273 0.000 2.383 157 S HA -0.107 4.366 4.470 0.005 0.000 0.227 157 S C 1.659 176.268 174.600 0.014 0.000 1.026 157 S CA 0.774 58.921 58.200 -0.088 0.000 0.981 157 S CB -0.024 63.137 63.200 -0.065 0.000 0.818 157 S HN 0.276 nan 8.310 nan 0.000 0.472 158 K N -0.069 120.314 120.400 -0.029 0.000 2.217 158 K HA 0.009 4.332 4.320 0.005 0.000 0.202 158 K C 1.670 178.404 176.600 0.223 0.000 1.051 158 K CA 0.922 57.228 56.287 0.032 0.000 0.952 158 K CB -0.350 31.857 32.500 -0.488 0.000 0.736 158 K HN 0.337 nan 8.250 nan 0.000 0.453 159 Y N 1.117 121.369 120.300 -0.081 0.000 2.139 159 Y HA -0.210 4.342 4.550 0.005 0.000 0.282 159 Y C 2.617 178.406 175.900 -0.184 0.000 1.179 159 Y CA 1.179 59.176 58.100 -0.171 0.000 1.161 159 Y CB -1.420 36.892 38.460 -0.247 0.000 0.970 159 Y HN 0.151 nan 8.280 nan 0.000 0.511 160 G N -0.624 108.306 108.800 0.218 0.000 2.459 160 G HA2 -0.327 3.636 3.960 0.005 0.000 0.217 160 G HA3 -0.327 3.636 3.960 0.005 0.000 0.217 160 G C 1.749 176.753 174.900 0.173 0.000 1.183 160 G CA 1.317 46.591 45.100 0.290 0.000 0.776 160 G HN 0.361 nan 8.290 nan 0.000 0.552 161 M N -0.031 119.700 119.600 0.218 0.000 2.254 161 M HA 0.188 4.671 4.480 0.005 0.000 0.265 161 M C 2.158 178.571 176.300 0.188 0.000 1.066 161 M CA 0.889 56.311 55.300 0.204 0.000 1.123 161 M CB -0.428 32.343 32.600 0.285 0.000 1.388 161 M HN 0.171 nan 8.290 nan 0.000 0.425 162 L N 0.545 121.917 121.223 0.249 0.000 2.013 162 L HA -0.108 4.235 4.340 0.005 0.000 0.212 162 L C 2.336 179.205 176.870 -0.002 0.000 1.073 162 L CA 2.419 57.352 54.840 0.155 0.000 0.753 162 L CB -1.369 40.706 42.059 0.026 0.000 0.890 162 L HN 0.353 nan 8.230 nan 0.000 0.432 163 A N -0.431 122.342 122.820 -0.078 0.000 1.883 163 A HA -0.294 4.029 4.320 0.005 0.000 0.217 163 A C 2.428 179.987 177.584 -0.043 0.000 1.186 163 A CA 2.021 53.987 52.037 -0.118 0.000 0.624 163 A CB -0.711 18.197 19.000 -0.155 0.000 0.822 163 A HN 0.508 nan 8.150 nan 0.000 0.444 164 R N 0.323 120.825 120.500 0.003 0.000 2.091 164 R HA -0.069 4.274 4.340 0.005 0.000 0.238 164 R C 1.841 178.150 176.300 0.015 0.000 1.136 164 R CA 1.903 58.012 56.100 0.015 0.000 0.959 164 R CB -0.999 29.317 30.300 0.027 0.000 0.856 164 R HN 0.530 nan 8.270 nan 0.000 0.437 165 L N -0.242 120.991 121.223 0.016 0.000 2.131 165 L HA -0.068 4.275 4.340 0.005 0.000 0.210 165 L C 2.464 179.368 176.870 0.055 0.000 1.092 165 L CA 1.317 56.168 54.840 0.018 0.000 0.759 165 L CB -0.707 41.358 42.059 0.011 0.000 0.903 165 L HN 0.342 nan 8.230 nan 0.000 0.435 166 A N -0.377 122.470 122.820 0.045 0.000 1.969 166 A HA -0.093 4.230 4.320 0.005 0.000 0.218 166 A C 2.345 180.042 177.584 0.189 0.000 1.169 166 A CA 1.240 53.342 52.037 0.108 0.000 0.635 166 A CB -0.576 18.348 19.000 -0.128 0.000 0.810 166 A HN 0.181 nan 8.150 nan 0.000 0.445 167 V N 0.574 120.540 119.914 0.087 0.000 2.307 167 V HA -0.191 3.932 4.120 0.005 0.000 0.245 167 V C 2.404 178.552 176.094 0.089 0.000 1.045 167 V CA 2.083 64.436 62.300 0.089 0.000 1.024 167 V CB -0.626 31.221 31.823 0.041 0.000 0.651 167 V HN 0.555 nan 8.190 nan 0.000 0.449 168 E N 0.425 120.662 120.200 0.063 0.000 2.274 168 E HA -0.049 4.305 4.350 0.005 0.000 0.194 168 E C 2.206 178.834 176.600 0.046 0.000 0.996 168 E CA 1.139 57.565 56.400 0.042 0.000 0.840 168 E CB -0.406 29.306 29.700 0.020 0.000 0.772 168 E HN 0.576 nan 8.360 nan 0.000 0.491 169 A N 0.596 123.466 122.820 0.083 0.000 2.121 169 A HA 0.129 4.452 4.320 0.005 0.000 0.218 169 A C 1.803 179.389 177.584 0.003 0.000 1.154 169 A CA 1.438 53.518 52.037 0.071 0.000 0.679 169 A CB -0.277 18.823 19.000 0.167 0.000 0.795 169 A HN 0.333 nan 8.150 nan 0.000 0.458 170 G N -2.873 105.948 108.800 0.034 0.000 2.154 170 G HA2 -0.171 3.792 3.960 0.005 0.000 0.186 170 G HA3 -0.171 3.792 3.960 0.005 0.000 0.186 170 G C -0.065 174.809 174.900 -0.043 0.000 1.000 170 G CA -0.235 44.851 45.100 -0.022 0.000 0.664 170 G HN 0.251 nan 8.290 nan 0.000 0.513 171 F N 1.971 121.933 119.950 0.019 0.000 2.543 171 F HA 0.275 4.805 4.527 0.004 0.000 0.375 171 F C 1.555 177.398 175.800 0.072 0.000 1.075 171 F CA 0.275 58.294 58.000 0.032 0.000 1.225 171 F CB 0.765 39.773 39.000 0.012 0.000 1.099 171 F HN 0.003 nan 8.300 nan 0.000 0.561 172 D N 2.087 122.646 120.400 0.266 0.000 2.309 172 D HA -0.161 4.482 4.640 0.005 0.000 0.212 172 D C -0.327 176.204 176.300 0.385 0.000 0.968 172 D CA 1.304 55.449 54.000 0.243 0.000 0.882 172 D CB 0.027 40.932 40.800 0.176 0.000 0.918 172 D HN 0.526 nan 8.370 nan 0.000 0.503 173 W N 0.331 121.736 121.300 0.176 0.000 3.889 173 W HA 0.287 4.949 4.660 0.003 0.000 0.310 173 W C -1.806 174.804 176.519 0.150 0.000 1.167 173 W CA -0.574 56.865 57.345 0.157 0.000 1.299 173 W CB 0.563 30.097 29.460 0.123 0.000 1.214 173 W HN -0.460 nan 8.180 nan 0.000 0.451 174 V N 6.096 125.839 119.914 -0.286 0.000 2.667 174 V HA 0.559 4.682 4.120 0.005 0.000 0.308 174 V C -1.418 174.367 176.094 -0.515 0.000 1.048 174 V CA -0.894 61.214 62.300 -0.320 0.000 0.928 174 V CB 1.810 33.526 31.823 -0.180 0.000 1.004 174 V HN 0.306 nan 8.190 nan 0.000 0.444 175 Y N 3.578 123.587 120.300 -0.486 0.000 2.362 175 Y HA 0.394 4.947 4.550 0.005 0.000 0.326 175 Y C -0.999 174.837 175.900 -0.105 0.000 1.083 175 Y CA -1.609 56.263 58.100 -0.380 0.000 1.073 175 Y CB 1.185 39.265 38.460 -0.632 0.000 1.211 175 Y HN 0.659 nan 8.280 nan 0.000 0.433 176 Y N 6.357 126.374 120.300 -0.471 0.000 2.619 176 Y HA 0.090 4.643 4.550 0.005 0.000 0.339 176 Y C 1.643 176.977 175.900 -0.944 0.000 1.224 176 Y CA 0.514 58.311 58.100 -0.505 0.000 1.946 176 Y CB -0.226 38.069 38.460 -0.274 0.000 1.957 176 Y HN 0.812 nan 8.280 nan 0.000 0.421 177 E N 1.244 120.963 120.200 -0.801 0.000 2.085 177 E HA -0.121 4.232 4.350 0.005 0.000 0.194 177 E C 0.188 176.548 176.600 -0.400 0.000 0.994 177 E CA 1.396 57.296 56.400 -0.833 0.000 0.801 177 E CB 0.321 29.755 29.700 -0.443 0.000 0.743 177 E HN 0.604 nan 8.360 nan 0.000 0.453 178 S N -2.578 113.017 115.700 -0.175 0.000 2.655 178 S HA 0.301 4.774 4.470 0.005 0.000 0.266 178 S C 0.304 175.114 174.600 0.350 0.000 1.149 178 S CA -0.756 57.515 58.200 0.119 0.000 0.818 178 S CB 0.857 64.076 63.200 0.031 0.000 1.130 178 S HN -0.032 nan 8.310 nan 0.000 0.476 179 K N 0.237 120.842 120.400 0.341 0.000 2.152 179 K HA -0.030 4.293 4.320 0.005 0.000 0.206 179 K C 2.036 178.774 176.600 0.230 0.000 1.048 179 K CA 1.535 57.971 56.287 0.249 0.000 0.933 179 K CB -0.491 32.042 32.500 0.055 0.000 0.721 179 K HN 0.646 nan 8.250 nan 0.000 0.447 180 A N 1.019 123.970 122.820 0.219 0.000 2.081 180 A HA -0.027 4.296 4.320 0.005 0.000 0.214 180 A C 0.557 178.390 177.584 0.415 0.000 1.158 180 A CA 0.794 53.000 52.037 0.282 0.000 0.724 180 A CB -0.278 18.850 19.000 0.213 0.000 0.826 180 A HN 0.589 nan 8.150 nan 0.000 0.463 181 H N -3.553 115.621 119.070 0.174 0.000 2.987 181 H HA 0.636 5.195 4.556 0.006 0.000 0.316 181 H C -1.502 173.742 175.328 -0.141 0.000 1.380 181 H CA -1.234 54.777 56.048 -0.061 0.000 1.160 181 H CB 0.308 30.041 29.762 -0.049 0.000 1.865 181 H HN -0.092 nan 8.280 nan 0.000 0.521 182 I N 1.650 122.112 120.570 -0.180 0.000 2.493 182 I HA 0.268 4.441 4.170 0.005 0.000 0.298 182 I C -0.312 175.836 176.117 0.051 0.000 0.998 182 I CA -0.339 60.821 61.300 -0.233 0.000 1.137 182 I CB 1.110 38.886 38.000 -0.374 0.000 1.310 182 I HN 0.880 nan 8.210 nan 0.000 0.445 183 H N 4.290 123.336 119.070 -0.041 0.000 2.511 183 H HA 0.589 5.148 4.556 0.005 0.000 0.328 183 H C -1.198 174.118 175.328 -0.020 0.000 1.044 183 H CA -0.170 55.941 56.048 0.105 0.000 1.212 183 H CB 1.222 31.172 29.762 0.313 0.000 1.428 183 H HN 0.658 nan 8.280 nan 0.000 0.483 184 C N 3.708 122.657 119.300 -0.583 0.000 2.614 184 C HA 0.841 5.304 4.460 0.005 0.000 0.320 184 C C -0.663 174.072 174.990 -0.426 0.000 1.200 184 C CA -0.624 58.057 59.018 -0.561 0.000 1.700 184 C CB 0.940 27.989 27.740 -1.152 0.000 2.275 184 C HN 0.972 nan 8.230 nan 0.000 0.492 185 S N 0.262 115.988 115.700 0.044 0.000 2.570 185 S HA 0.888 5.361 4.470 0.005 0.000 0.270 185 S C -0.923 173.875 174.600 0.330 0.000 1.149 185 S CA -0.544 57.759 58.200 0.172 0.000 0.837 185 S CB 0.983 64.265 63.200 0.138 0.000 1.124 185 S HN 1.623 nan 8.310 nan 0.000 0.465 186 V N -1.393 118.642 119.914 0.201 0.000 3.156 186 V HA 0.724 4.847 4.120 0.005 0.000 0.311 186 V C -0.483 175.654 176.094 0.072 0.000 1.208 186 V CA -1.268 61.105 62.300 0.121 0.000 1.063 186 V CB 1.068 32.903 31.823 0.021 0.000 1.098 186 V HN 1.051 nan 8.190 nan 0.000 0.452 187 K N 0.161 120.584 120.400 0.039 0.000 2.179 187 K HA 0.816 5.139 4.320 0.005 0.000 0.238 187 K C 0.118 176.719 176.600 0.003 0.000 1.033 187 K CA 0.066 56.366 56.287 0.022 0.000 0.926 187 K CB 1.527 34.036 32.500 0.015 0.000 1.151 187 K HN 1.033 nan 8.250 nan 0.000 0.492 188 A N 0.701 123.518 122.820 -0.005 0.000 3.200 188 A HA 0.589 4.912 4.320 0.005 0.000 0.208 188 A C -0.104 177.465 177.584 -0.026 0.000 1.360 188 A CA -0.133 51.892 52.037 -0.019 0.000 0.892 188 A CB -0.039 18.947 19.000 -0.023 0.000 1.600 188 A HN 0.726 nan 8.150 nan 0.000 0.501 189 E N 0.000 120.180 120.200 -0.033 0.000 2.725 189 E HA 0.000 4.353 4.350 0.005 0.000 0.291 189 E CA 0.000 56.380 56.400 -0.033 0.000 0.976 189 E CB 0.000 29.677 29.700 -0.039 0.000 0.812 189 E HN 0.000 nan 8.360 nan 0.000 0.440