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 1qqh_1_A DATA FIRST_RESID 66 DATA SEQUENCE KSKAHKAIEL QMALQGLAQS AYKTEDWTLQ DTCEELWNTE PTHCFKKGGQ DATA SEQUENCE TVQVYFDGNK DNCMTYVAWD SVYYMTDAGT WDKTATCVSH RGLYYVKEGY DATA SEQUENCE NTFYIEFKSE CEKYGNTGTW EVHFGNNVID CNDSMCSTSD DTVS 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 66 K HA 0.000 nan 4.320 nan 0.000 0.191 66 K C 0.000 176.636 176.600 0.060 0.000 0.988 66 K CA 0.000 56.312 56.287 0.042 0.000 0.838 66 K CB 0.000 32.525 32.500 0.041 0.000 1.064 67 S N 0.833 116.573 115.700 0.066 0.000 2.561 67 S HA -0.040 4.430 4.470 -0.001 0.000 0.225 67 S C 1.319 175.993 174.600 0.124 0.000 0.977 67 S CA 1.165 59.422 58.200 0.095 0.000 0.926 67 S CB 0.091 63.341 63.200 0.083 0.000 0.769 67 S HN 0.549 nan 8.310 nan 0.000 0.533 68 K N 0.524 120.979 120.400 0.091 0.000 2.186 68 K HA 0.180 4.499 4.320 -0.001 0.000 0.202 68 K C 2.127 178.774 176.600 0.079 0.000 1.052 68 K CA 0.816 57.152 56.287 0.082 0.000 0.965 68 K CB -0.375 32.161 32.500 0.061 0.000 0.746 68 K HN 0.359 nan 8.250 nan 0.000 0.457 69 A N 0.711 123.580 122.820 0.082 0.000 1.948 69 A HA -0.251 4.069 4.320 -0.001 0.000 0.220 69 A C 1.906 179.554 177.584 0.106 0.000 1.177 69 A CA 2.077 54.158 52.037 0.074 0.000 0.636 69 A CB -0.872 18.168 19.000 0.067 0.000 0.815 69 A HN 0.581 nan 8.150 nan 0.000 0.449 70 H N -0.339 118.755 119.070 0.039 0.000 2.395 70 H HA 0.022 4.578 4.556 -0.001 0.000 0.299 70 H C 1.934 177.302 175.328 0.066 0.000 1.070 70 H CA 1.709 57.785 56.048 0.046 0.000 1.356 70 H CB 0.010 29.803 29.762 0.051 0.000 1.401 70 H HN 0.214 nan 8.280 nan 0.000 0.524 71 K N 0.644 121.011 120.400 -0.055 0.000 2.020 71 K HA -0.111 4.209 4.320 -0.001 0.000 0.212 71 K C 2.362 178.921 176.600 -0.069 0.000 1.050 71 K CA 1.243 57.499 56.287 -0.051 0.000 0.929 71 K CB -0.951 31.598 32.500 0.082 0.000 0.714 71 K HN 0.417 nan 8.250 nan 0.000 0.443 72 A N 1.743 124.538 122.820 -0.042 0.000 1.986 72 A HA -0.185 4.135 4.320 -0.001 0.000 0.220 72 A C 2.102 179.617 177.584 -0.116 0.000 1.171 72 A CA 1.507 53.500 52.037 -0.073 0.000 0.640 72 A CB -0.499 18.480 19.000 -0.035 0.000 0.811 72 A HN 0.185 nan 8.150 nan 0.000 0.451 73 I N -0.434 120.077 120.570 -0.099 0.000 2.252 73 I HA -0.180 3.990 4.170 -0.001 0.000 0.245 73 I C 2.368 178.406 176.117 -0.132 0.000 1.102 73 I CA 1.714 62.963 61.300 -0.085 0.000 1.385 73 I CB -1.593 36.405 38.000 -0.003 0.000 1.064 73 I HN 0.564 nan 8.210 nan 0.000 0.414 74 E N 1.142 121.224 120.200 -0.196 0.000 2.051 74 E HA -0.254 4.095 4.350 -0.001 0.000 0.192 74 E C 2.290 178.740 176.600 -0.250 0.000 0.991 74 E CA 1.134 57.450 56.400 -0.139 0.000 0.799 74 E CB -0.056 29.605 29.700 -0.065 0.000 0.748 74 E HN 0.255 nan 8.360 nan 0.000 0.449 75 L N 1.264 122.203 121.223 -0.474 0.000 2.042 75 L HA -0.223 4.116 4.340 -0.001 0.000 0.210 75 L C 2.374 178.935 176.870 -0.515 0.000 1.076 75 L CA 1.965 56.233 54.840 -0.953 0.000 0.749 75 L CB -0.725 40.816 42.059 -0.862 0.000 0.893 75 L HN 0.149 nan 8.230 nan 0.000 0.432 76 Q N -1.340 118.278 119.800 -0.303 0.000 2.061 76 Q HA -0.199 4.141 4.340 -0.001 0.000 0.204 76 Q C 2.089 177.994 176.000 -0.158 0.000 0.984 76 Q CA 2.051 57.732 55.803 -0.203 0.000 0.846 76 Q CB -0.211 28.445 28.738 -0.137 0.000 0.902 76 Q HN 0.410 nan 8.270 nan 0.000 0.421 77 M N -0.637 118.892 119.600 -0.118 0.000 2.117 77 M HA -0.084 4.396 4.480 -0.001 0.000 0.262 77 M C 2.118 178.421 176.300 0.005 0.000 1.065 77 M CA 1.683 56.957 55.300 -0.043 0.000 1.114 77 M CB -1.517 31.078 32.600 -0.008 0.000 1.361 77 M HN 0.333 nan 8.290 nan 0.000 0.408 78 A N 0.286 123.097 122.820 -0.015 0.000 1.883 78 A HA -0.153 4.166 4.320 -0.001 0.000 0.217 78 A C 2.320 179.919 177.584 0.024 0.000 1.186 78 A CA 1.459 53.610 52.037 0.191 0.000 0.624 78 A CB -1.004 17.984 19.000 -0.021 0.000 0.822 78 A HN 0.483 nan 8.150 nan 0.000 0.444 79 L N -1.298 119.819 121.223 -0.176 0.000 2.131 79 L HA -0.241 4.098 4.340 -0.001 0.000 0.210 79 L C 2.850 179.527 176.870 -0.322 0.000 1.092 79 L CA 1.528 56.132 54.840 -0.393 0.000 0.759 79 L CB -0.469 41.364 42.059 -0.377 0.000 0.903 79 L HN 0.470 nan 8.230 nan 0.000 0.435 80 Q N -0.368 119.329 119.800 -0.173 0.000 2.084 80 Q HA -0.138 4.202 4.340 -0.001 0.000 0.202 80 Q C 2.268 178.220 176.000 -0.079 0.000 0.978 80 Q CA 1.702 57.434 55.803 -0.119 0.000 0.844 80 Q CB -0.324 28.377 28.738 -0.061 0.000 0.898 80 Q HN 0.543 nan 8.270 nan 0.000 0.426 81 G N 0.340 109.157 108.800 0.027 0.000 2.402 81 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.216 81 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.216 81 G C 1.301 176.177 174.900 -0.040 0.000 1.162 81 G CA 0.600 45.816 45.100 0.194 0.000 0.777 81 G HN 0.298 nan 8.290 nan 0.000 0.539 82 L N 1.480 122.410 121.223 -0.489 0.000 2.079 82 L HA 0.112 4.452 4.340 -0.001 0.000 0.210 82 L C 2.994 179.531 176.870 -0.555 0.000 1.081 82 L CA 2.053 56.346 54.840 -0.913 0.000 0.752 82 L CB -0.590 40.630 42.059 -1.398 0.000 0.896 82 L HN 0.229 nan 8.230 nan 0.000 0.433 83 A N -1.422 121.133 122.820 -0.441 0.000 2.070 83 A HA -0.210 4.109 4.320 -0.001 0.000 0.220 83 A C 2.083 179.559 177.584 -0.180 0.000 1.159 83 A CA 1.759 53.606 52.037 -0.316 0.000 0.656 83 A CB -0.407 18.437 19.000 -0.260 0.000 0.800 83 A HN 0.708 nan 8.150 nan 0.000 0.453 84 Q N -0.048 119.678 119.800 -0.123 0.000 2.319 84 Q HA 0.101 4.440 4.340 -0.001 0.000 0.209 84 Q C 0.966 176.952 176.000 -0.023 0.000 0.884 84 Q CA 0.315 56.087 55.803 -0.052 0.000 0.938 84 Q CB 0.317 29.048 28.738 -0.013 0.000 1.098 84 Q HN 0.727 nan 8.270 nan 0.000 0.517 85 S N -0.055 115.630 115.700 -0.025 0.000 2.626 85 S HA 0.314 4.783 4.470 -0.001 0.000 0.257 85 S C 1.144 175.696 174.600 -0.081 0.000 1.288 85 S CA -0.083 58.136 58.200 0.031 0.000 0.980 85 S CB 1.034 64.320 63.200 0.143 0.000 0.975 85 S HN 0.206 nan 8.310 nan 0.000 0.577 86 A N -0.422 122.262 122.820 -0.228 0.000 2.206 86 A HA 0.188 4.508 4.320 -0.001 0.000 0.211 86 A C 1.040 178.337 177.584 -0.478 0.000 1.158 86 A CA 0.369 52.171 52.037 -0.393 0.000 0.761 86 A CB -0.912 17.777 19.000 -0.519 0.000 0.801 86 A HN 0.843 nan 8.150 nan 0.000 0.473 87 Y N 0.098 120.490 120.300 0.154 0.000 2.458 87 Y HA 0.064 4.614 4.550 -0.000 0.000 0.256 87 Y C 2.023 178.091 175.900 0.280 0.000 1.159 87 Y CA 0.364 58.625 58.100 0.267 0.000 1.261 87 Y CB 0.118 38.875 38.460 0.495 0.000 1.119 87 Y HN 0.437 nan 8.280 nan 0.000 0.524 88 K N -0.684 119.794 120.400 0.131 0.000 2.281 88 K HA -0.135 4.184 4.320 -0.001 0.000 0.203 88 K C 1.124 177.810 176.600 0.145 0.000 1.046 88 K CA 1.845 58.156 56.287 0.039 0.000 0.938 88 K CB -0.639 31.815 32.500 -0.077 0.000 0.737 88 K HN 0.072 nan 8.250 nan 0.000 0.458 89 T N 1.090 115.728 114.554 0.141 0.000 3.067 89 T HA -0.001 4.349 4.350 -0.001 0.000 0.261 89 T C 0.186 174.959 174.700 0.121 0.000 1.110 89 T CA 0.397 62.559 62.100 0.103 0.000 1.113 89 T CB -0.027 68.875 68.868 0.055 0.000 0.917 89 T HN 0.389 nan 8.240 nan 0.000 0.499 90 E N 1.771 122.082 120.200 0.185 0.000 2.410 90 E HA 0.088 4.437 4.350 -0.001 0.000 0.255 90 E C -0.580 175.927 176.600 -0.155 0.000 1.194 90 E CA -0.416 55.974 56.400 -0.017 0.000 0.955 90 E CB 0.373 29.993 29.700 -0.134 0.000 0.988 90 E HN 0.193 nan 8.360 nan 0.000 0.461 91 D N 0.711 120.934 120.400 -0.294 0.000 2.351 91 D HA 0.108 4.748 4.640 -0.001 0.000 0.251 91 D C -1.022 174.956 176.300 -0.537 0.000 1.137 91 D CA 0.414 54.264 54.000 -0.251 0.000 0.879 91 D CB 0.340 41.035 40.800 -0.174 0.000 1.181 91 D HN 0.245 nan 8.370 nan 0.000 0.448 92 W N 1.360 122.590 121.300 -0.115 0.000 2.647 92 W HA 0.198 4.857 4.660 -0.001 0.000 0.328 92 W C 0.467 176.913 176.519 -0.123 0.000 1.018 92 W CA -0.762 56.485 57.345 -0.164 0.000 1.245 92 W CB 1.116 30.426 29.460 -0.250 0.000 1.356 92 W HN 0.165 nan 8.180 nan 0.000 0.443 93 T N -0.839 113.760 114.554 0.075 0.000 2.816 93 T HA 0.326 4.675 4.350 -0.001 0.000 0.282 93 T C 1.022 175.755 174.700 0.055 0.000 0.993 93 T CA -0.600 61.528 62.100 0.046 0.000 0.994 93 T CB 0.986 69.868 68.868 0.024 0.000 1.025 93 T HN 0.422 nan 8.240 nan 0.000 0.529 94 L N 0.235 121.476 121.223 0.030 0.000 2.083 94 L HA -0.108 4.232 4.340 -0.001 0.000 0.209 94 L C 3.217 180.108 176.870 0.035 0.000 1.083 94 L CA 1.555 56.406 54.840 0.018 0.000 0.752 94 L CB -0.644 41.422 42.059 0.010 0.000 0.899 94 L HN 0.852 nan 8.230 nan 0.000 0.433 95 Q N 0.302 120.131 119.800 0.048 0.000 2.061 95 Q HA -0.253 4.087 4.340 -0.001 0.000 0.204 95 Q C 1.685 177.735 176.000 0.085 0.000 0.984 95 Q CA 1.984 57.826 55.803 0.065 0.000 0.846 95 Q CB 0.020 28.799 28.738 0.069 0.000 0.902 95 Q HN 0.436 nan 8.270 nan 0.000 0.421 96 D N -0.032 120.423 120.400 0.093 0.000 2.182 96 D HA -0.134 4.506 4.640 -0.001 0.000 0.201 96 D C 1.634 178.040 176.300 0.178 0.000 0.986 96 D CA 1.913 55.994 54.000 0.136 0.000 0.847 96 D CB -0.138 40.775 40.800 0.187 0.000 0.942 96 D HN 0.519 nan 8.370 nan 0.000 0.467 97 T N -1.856 112.756 114.554 0.097 0.000 3.105 97 T HA 0.123 4.473 4.350 -0.001 0.000 0.253 97 T C 1.181 175.924 174.700 0.071 0.000 1.047 97 T CA -0.473 61.657 62.100 0.050 0.000 0.944 97 T CB -0.975 67.808 68.868 -0.142 0.000 1.016 97 T HN 0.233 nan 8.240 nan 0.000 0.544 98 C N 0.794 120.147 119.300 0.088 0.000 2.580 98 C HA 0.475 4.935 4.460 -0.001 0.000 0.371 98 C C 1.853 176.916 174.990 0.122 0.000 1.308 98 C CA -0.596 58.465 59.018 0.072 0.000 2.428 98 C CB 0.554 28.333 27.740 0.065 0.000 2.529 98 C HN 0.538 nan 8.230 nan 0.000 0.657 99 E N 0.104 120.361 120.200 0.096 0.000 2.077 99 E HA -0.161 4.189 4.350 -0.001 0.000 0.193 99 E C 2.145 178.854 176.600 0.183 0.000 0.989 99 E CA 1.551 58.044 56.400 0.154 0.000 0.800 99 E CB -0.080 29.677 29.700 0.096 0.000 0.746 99 E HN 0.705 nan 8.360 nan 0.000 0.452 100 E N 0.646 120.919 120.200 0.121 0.000 2.070 100 E HA -0.219 4.131 4.350 -0.001 0.000 0.197 100 E C 2.154 178.816 176.600 0.103 0.000 1.004 100 E CA 0.850 57.311 56.400 0.102 0.000 0.805 100 E CB -0.310 29.441 29.700 0.085 0.000 0.744 100 E HN 0.164 nan 8.360 nan 0.000 0.451 101 L N 0.623 121.914 121.223 0.113 0.000 2.109 101 L HA -0.081 4.259 4.340 -0.001 0.000 0.207 101 L C 2.160 179.057 176.870 0.045 0.000 1.086 101 L CA 1.523 56.405 54.840 0.071 0.000 0.760 101 L CB -0.673 41.421 42.059 0.057 0.000 0.910 101 L HN 0.311 nan 8.230 nan 0.000 0.437 102 W N 0.545 121.798 121.300 -0.079 0.000 2.338 102 W HA -0.257 4.403 4.660 -0.001 0.000 0.304 102 W C 1.354 177.806 176.519 -0.112 0.000 1.212 102 W CA 1.528 58.790 57.345 -0.138 0.000 1.264 102 W CB -0.140 29.261 29.460 -0.098 0.000 1.142 102 W HN 0.314 nan 8.180 nan 0.000 0.512 103 N N 0.567 119.228 118.700 -0.066 0.000 2.383 103 N HA -0.008 4.732 4.740 -0.001 0.000 0.192 103 N C -0.219 175.208 175.510 -0.137 0.000 1.141 103 N CA 0.720 53.672 53.050 -0.162 0.000 0.851 103 N CB 0.182 38.663 38.487 -0.010 0.000 0.976 103 N HN -0.093 nan 8.380 nan 0.000 0.465 104 T N 1.111 115.594 114.554 -0.118 0.000 2.907 104 T HA 0.164 4.514 4.350 -0.001 0.000 0.284 104 T C 0.346 174.977 174.700 -0.115 0.000 1.004 104 T CA -0.590 61.485 62.100 -0.042 0.000 1.063 104 T CB 1.917 70.821 68.868 0.061 0.000 0.992 104 T HN -0.048 nan 8.240 nan 0.000 0.483 105 E N 3.821 124.011 120.200 -0.016 0.000 2.384 105 E HA 0.117 4.467 4.350 -0.001 0.000 0.266 105 E C -2.095 174.364 176.600 -0.236 0.000 1.012 105 E CA -1.691 54.676 56.400 -0.054 0.000 0.901 105 E CB 0.449 30.252 29.700 0.172 0.000 0.967 105 E HN 0.353 nan 8.360 nan 0.000 0.435 106 P HA 0.020 nan 4.420 nan 0.000 0.281 106 P C -0.068 176.995 177.300 -0.394 0.000 1.252 106 P CA -0.293 62.554 63.100 -0.421 0.000 0.778 106 P CB 0.601 32.014 31.700 -0.479 0.000 0.895 107 T N -0.400 113.935 114.554 -0.365 0.000 2.813 107 T HA 0.108 4.457 4.350 -0.001 0.000 0.297 107 T C 0.623 174.956 174.700 -0.612 0.000 1.036 107 T CA -0.056 61.694 62.100 -0.583 0.000 1.044 107 T CB -0.467 68.023 68.868 -0.629 0.000 0.993 107 T HN 0.674 nan 8.240 nan 0.000 0.535 108 H N -2.316 116.110 119.070 -1.075 0.000 3.047 108 H HA -0.166 4.389 4.556 -0.001 0.000 0.263 108 H C -0.225 174.753 175.328 -0.583 0.000 1.168 108 H CA 0.143 55.608 56.048 -0.971 0.000 1.152 108 H CB -1.956 27.609 29.762 -0.328 0.000 1.278 108 H HN 0.665 nan 8.280 nan 0.000 0.339 109 C N -0.206 118.762 119.300 -0.553 0.000 2.971 109 C HA 0.625 5.084 4.460 -0.001 0.000 0.310 109 C C 0.122 174.945 174.990 -0.278 0.000 1.285 109 C CA -0.819 58.103 59.018 -0.161 0.000 1.593 109 C CB 1.411 29.031 27.740 -0.200 0.000 2.076 109 C HN 0.233 nan 8.230 nan 0.000 0.472 110 F N 2.071 122.160 119.950 0.231 0.000 2.470 110 F HA 0.677 5.204 4.527 -0.000 0.000 0.329 110 F C 0.442 176.256 175.800 0.022 0.000 1.072 110 F CA -0.363 57.687 58.000 0.084 0.000 0.989 110 F CB 1.434 40.403 39.000 -0.052 0.000 1.193 110 F HN 0.432 nan 8.300 nan 0.000 0.481 111 K N 1.791 122.189 120.400 -0.004 0.000 2.546 111 K HA 0.615 4.934 4.320 -0.001 0.000 0.264 111 K C -1.917 174.597 176.600 -0.142 0.000 0.937 111 K CA -1.044 55.139 56.287 -0.175 0.000 0.833 111 K CB 2.773 34.715 32.500 -0.929 0.000 1.378 111 K HN 0.662 nan 8.250 nan 0.000 0.432 112 K N -0.317 120.169 120.400 0.144 0.000 2.512 112 K HA 0.589 4.908 4.320 -0.001 0.000 0.263 112 K C -0.409 176.407 176.600 0.361 0.000 0.966 112 K CA -0.673 55.728 56.287 0.190 0.000 0.851 112 K CB 2.097 34.587 32.500 -0.015 0.000 1.395 112 K HN 0.909 nan 8.250 nan 0.000 0.440 113 G N 0.673 109.657 108.800 0.308 0.000 2.326 113 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.286 113 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.286 113 G C 0.276 175.330 174.900 0.258 0.000 1.096 113 G CA -0.191 45.052 45.100 0.238 0.000 1.003 113 G HN 0.839 nan 8.290 nan 0.000 0.503 114 G N -0.822 108.119 108.800 0.234 0.000 2.380 114 G HA2 0.480 4.440 3.960 -0.001 0.000 0.242 114 G HA3 0.480 4.440 3.960 -0.001 0.000 0.242 114 G C -0.053 174.784 174.900 -0.105 0.000 1.298 114 G CA 0.333 45.304 45.100 -0.215 0.000 0.878 114 G HN 0.677 nan 8.290 nan 0.000 0.542 115 Q N 0.119 119.838 119.800 -0.135 0.000 2.323 115 Q HA 0.433 4.772 4.340 -0.001 0.000 0.271 115 Q C -0.149 175.876 176.000 0.042 0.000 1.048 115 Q CA -0.420 55.424 55.803 0.068 0.000 0.792 115 Q CB 1.783 30.706 28.738 0.308 0.000 1.280 115 Q HN 0.481 nan 8.270 nan 0.000 0.441 116 T N 2.260 116.872 114.554 0.097 0.000 2.779 116 T HA 0.368 4.717 4.350 -0.001 0.000 0.296 116 T C -0.578 174.213 174.700 0.151 0.000 0.938 116 T CA -0.156 61.983 62.100 0.066 0.000 1.119 116 T CB 0.240 69.135 68.868 0.046 0.000 0.891 116 T HN 0.316 nan 8.240 nan 0.000 0.526 117 V N 5.331 125.276 119.914 0.052 0.000 2.417 117 V HA 0.317 4.436 4.120 -0.001 0.000 0.291 117 V C -0.005 176.126 176.094 0.061 0.000 1.024 117 V CA -0.799 61.534 62.300 0.054 0.000 0.861 117 V CB 1.645 33.444 31.823 -0.040 0.000 0.985 117 V HN 0.819 nan 8.190 nan 0.000 0.436 118 Q N 3.310 123.133 119.800 0.037 0.000 2.271 118 Q HA 0.698 5.038 4.340 -0.001 0.000 0.258 118 Q C -1.200 174.622 176.000 -0.297 0.000 0.936 118 Q CA -0.596 55.109 55.803 -0.163 0.000 0.909 118 Q CB 2.663 31.299 28.738 -0.170 0.000 1.253 118 Q HN 0.553 nan 8.270 nan 0.000 0.440 119 V N 3.120 122.717 119.914 -0.528 0.000 2.487 119 V HA 0.347 4.466 4.120 -0.001 0.000 0.298 119 V C -1.357 174.178 176.094 -0.932 0.000 1.028 119 V CA -0.829 61.049 62.300 -0.703 0.000 0.860 119 V CB 0.945 32.204 31.823 -0.940 0.000 0.991 119 V HN 0.640 nan 8.190 nan 0.000 0.427 120 Y N 4.190 124.126 120.300 -0.607 0.000 2.342 120 Y HA 0.607 5.156 4.550 -0.001 0.000 0.338 120 Y C -0.146 175.520 175.900 -0.390 0.000 0.965 120 Y CA -0.800 57.040 58.100 -0.433 0.000 1.159 120 Y CB 1.057 39.336 38.460 -0.303 0.000 1.157 120 Y HN 0.503 nan 8.280 nan 0.000 0.486 121 F N 3.465 123.502 119.950 0.145 0.000 2.394 121 F HA 0.289 4.816 4.527 -0.001 0.000 0.340 121 F C 0.411 176.312 175.800 0.170 0.000 1.105 121 F CA -0.386 57.729 58.000 0.191 0.000 1.124 121 F CB 0.645 39.737 39.000 0.155 0.000 1.145 121 F HN 0.604 nan 8.300 nan 0.000 0.505 122 D N 0.729 121.338 120.400 0.349 0.000 4.160 122 D HA -0.174 4.465 4.640 -0.001 0.000 0.291 122 D C 0.409 176.800 176.300 0.153 0.000 2.226 122 D CA 0.903 55.034 54.000 0.219 0.000 1.157 122 D CB -0.504 40.411 40.800 0.193 0.000 1.020 122 D HN 0.843 nan 8.370 nan 0.000 1.219 123 G N 0.687 109.549 108.800 0.103 0.000 3.717 123 G HA2 0.380 4.340 3.960 -0.001 0.000 0.258 123 G HA3 0.380 4.340 3.960 -0.001 0.000 0.258 123 G C -0.072 174.863 174.900 0.058 0.000 1.088 123 G CA 0.067 45.204 45.100 0.062 0.000 1.737 123 G HN 0.410 nan 8.290 nan 0.000 0.648 124 N N -0.365 118.389 118.700 0.090 0.000 2.371 124 N HA 0.276 5.016 4.740 -0.001 0.000 0.291 124 N C 1.147 176.747 175.510 0.150 0.000 1.053 124 N CA -0.749 52.357 53.050 0.093 0.000 0.870 124 N CB 1.432 39.981 38.487 0.103 0.000 1.503 124 N HN -0.189 nan 8.380 nan 0.000 0.485 125 K N 0.849 121.317 120.400 0.113 0.000 2.211 125 K HA 0.015 4.334 4.320 -0.001 0.000 0.203 125 K C -0.237 176.519 176.600 0.259 0.000 1.050 125 K CA 0.939 57.365 56.287 0.232 0.000 0.945 125 K CB -0.157 32.389 32.500 0.078 0.000 0.732 125 K HN 0.671 nan 8.250 nan 0.000 0.451 126 D N 0.881 121.360 120.400 0.132 0.000 2.398 126 D HA -0.031 4.609 4.640 -0.001 0.000 0.247 126 D C 0.578 176.918 176.300 0.068 0.000 1.227 126 D CA -0.061 53.984 54.000 0.075 0.000 0.980 126 D CB 0.405 41.237 40.800 0.052 0.000 1.106 126 D HN -0.011 nan 8.370 nan 0.000 0.493 127 N N -0.503 118.209 118.700 0.020 0.000 2.776 127 N HA -0.211 4.528 4.740 -0.001 0.000 0.250 127 N C -0.871 174.630 175.510 -0.015 0.000 1.112 127 N CA 0.261 53.323 53.050 0.020 0.000 0.733 127 N CB -1.685 36.863 38.487 0.102 0.000 1.097 127 N HN 0.412 nan 8.380 nan 0.000 0.558 128 C N 1.794 121.010 119.300 -0.140 0.000 2.416 128 C HA 0.474 4.933 4.460 -0.001 0.000 0.355 128 C C 0.767 175.542 174.990 -0.358 0.000 1.211 128 C CA -0.836 57.953 59.018 -0.382 0.000 1.699 128 C CB -1.180 26.232 27.740 -0.546 0.000 2.310 128 C HN 0.377 nan 8.230 nan 0.000 0.539 129 M N 5.010 124.415 119.600 -0.326 0.000 2.235 129 M HA 0.306 4.785 4.480 -0.001 0.000 0.351 129 M C 0.550 176.575 176.300 -0.458 0.000 1.178 129 M CA 0.588 55.684 55.300 -0.340 0.000 1.143 129 M CB 1.435 33.986 32.600 -0.081 0.000 1.530 129 M HN 0.662 nan 8.290 nan 0.000 0.461 130 T N 3.353 117.564 114.554 -0.572 0.000 2.856 130 T HA 0.701 5.051 4.350 -0.001 0.000 0.283 130 T C -1.213 173.058 174.700 -0.715 0.000 1.008 130 T CA -0.289 61.537 62.100 -0.458 0.000 0.997 130 T CB 1.045 69.749 68.868 -0.274 0.000 0.992 130 T HN 0.381 nan 8.240 nan 0.000 0.454 131 Y N -0.038 120.228 120.300 -0.058 0.000 2.609 131 Y HA 0.616 5.165 4.550 -0.001 0.000 0.342 131 Y C -0.419 175.425 175.900 -0.093 0.000 1.058 131 Y CA -1.250 56.840 58.100 -0.015 0.000 1.055 131 Y CB 1.468 39.979 38.460 0.085 0.000 1.292 131 Y HN 0.270 nan 8.280 nan 0.000 0.476 132 V N 1.994 121.918 119.914 0.017 0.000 2.370 132 V HA 0.732 4.851 4.120 -0.001 0.000 0.283 132 V C -0.339 175.528 176.094 -0.379 0.000 1.023 132 V CA -0.811 61.311 62.300 -0.297 0.000 0.857 132 V CB 1.040 32.500 31.823 -0.606 0.000 0.985 132 V HN 0.830 nan 8.190 nan 0.000 0.443 133 A N 5.277 127.883 122.820 -0.358 0.000 2.258 133 A HA 0.644 4.964 4.320 -0.001 0.000 0.316 133 A C -0.922 176.537 177.584 -0.209 0.000 1.279 133 A CA -0.527 51.375 52.037 -0.226 0.000 0.876 133 A CB 0.234 19.041 19.000 -0.322 0.000 1.170 133 A HN 0.835 nan 8.150 nan 0.000 0.520 134 W N 2.164 123.557 121.300 0.155 0.000 2.304 134 W HA 0.260 4.919 4.660 -0.001 0.000 0.313 134 W C 0.334 176.914 176.519 0.102 0.000 1.323 134 W CA -0.393 57.019 57.345 0.111 0.000 1.223 134 W CB 0.581 30.079 29.460 0.063 0.000 1.237 134 W HN 0.746 nan 8.180 nan 0.000 0.535 135 D N 1.369 121.953 120.400 0.305 0.000 2.149 135 D HA -0.114 4.525 4.640 -0.001 0.000 0.198 135 D C 0.174 176.574 176.300 0.167 0.000 0.990 135 D CA 1.326 55.448 54.000 0.204 0.000 0.839 135 D CB 0.165 41.059 40.800 0.157 0.000 0.948 135 D HN 0.119 nan 8.370 nan 0.000 0.460 136 S N -0.441 115.382 115.700 0.204 0.000 2.594 136 S HA 0.486 4.955 4.470 -0.001 0.000 0.296 136 S C -0.535 174.137 174.600 0.119 0.000 1.124 136 S CA -0.788 57.462 58.200 0.084 0.000 1.011 136 S CB 2.951 66.190 63.200 0.065 0.000 1.016 136 S HN -0.189 nan 8.310 nan 0.000 0.485 137 V N 3.912 123.803 119.914 -0.038 0.000 2.448 137 V HA 0.450 4.570 4.120 -0.001 0.000 0.295 137 V C -1.527 174.520 176.094 -0.079 0.000 1.025 137 V CA -0.651 61.631 62.300 -0.030 0.000 0.859 137 V CB 1.024 32.728 31.823 -0.199 0.000 0.988 137 V HN 0.842 nan 8.190 nan 0.000 0.431 138 Y N 5.690 126.041 120.300 0.085 0.000 2.356 138 Y HA 0.612 5.161 4.550 -0.001 0.000 0.334 138 Y C -0.059 176.104 175.900 0.438 0.000 0.958 138 Y CA -1.061 57.181 58.100 0.236 0.000 1.196 138 Y CB 0.820 39.477 38.460 0.330 0.000 1.137 138 Y HN 0.707 nan 8.280 nan 0.000 0.485 139 Y N 0.491 121.013 120.300 0.370 0.000 2.587 139 Y HA 0.790 5.340 4.550 -0.000 0.000 0.337 139 Y C -0.729 175.158 175.900 -0.021 0.000 1.065 139 Y CA -2.095 56.128 58.100 0.205 0.000 1.126 139 Y CB 1.591 40.154 38.460 0.171 0.000 1.279 139 Y HN 0.488 nan 8.280 nan 0.000 0.489 140 M N 3.783 123.211 119.600 -0.287 0.000 2.227 140 M HA 0.361 4.841 4.480 -0.001 0.000 0.335 140 M C -0.342 175.870 176.300 -0.148 0.000 1.053 140 M CA -0.582 54.311 55.300 -0.678 0.000 0.973 140 M CB 1.531 33.391 32.600 -1.234 0.000 1.623 140 M HN 1.074 nan 8.290 nan 0.000 0.434 141 T N 0.438 114.928 114.554 -0.107 0.000 2.748 141 T HA 0.123 4.472 4.350 -0.001 0.000 0.304 141 T C 0.743 175.432 174.700 -0.018 0.000 1.041 141 T CA -0.354 61.774 62.100 0.047 0.000 1.033 141 T CB 0.478 69.378 68.868 0.054 0.000 0.995 141 T HN 0.712 nan 8.240 nan 0.000 0.536 142 D N 1.141 121.551 120.400 0.017 0.000 2.123 142 D HA -0.141 4.498 4.640 -0.001 0.000 0.196 142 D C 2.317 178.606 176.300 -0.018 0.000 0.992 142 D CA 1.652 55.651 54.000 -0.003 0.000 0.833 142 D CB -0.760 40.046 40.800 0.010 0.000 0.954 142 D HN 0.774 nan 8.370 nan 0.000 0.455 143 A N 0.337 123.152 122.820 -0.009 0.000 2.186 143 A HA 0.118 4.437 4.320 -0.001 0.000 0.219 143 A C 1.957 179.521 177.584 -0.033 0.000 1.159 143 A CA 1.850 53.880 52.037 -0.010 0.000 0.680 143 A CB -0.567 18.435 19.000 0.004 0.000 0.787 143 A HN 0.395 nan 8.150 nan 0.000 0.467 144 G N -1.533 107.219 108.800 -0.079 0.000 2.141 144 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.231 144 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.231 144 G C 0.428 175.218 174.900 -0.183 0.000 0.984 144 G CA 0.900 45.919 45.100 -0.136 0.000 0.660 144 G HN 1.590 nan 8.290 nan 0.000 0.525 145 T N -1.957 112.513 114.554 -0.140 0.000 2.882 145 T HA 0.550 4.899 4.350 -0.001 0.000 0.287 145 T C 0.024 174.622 174.700 -0.170 0.000 0.992 145 T CA -0.625 61.434 62.100 -0.069 0.000 1.076 145 T CB 1.338 70.215 68.868 0.015 0.000 0.961 145 T HN 0.350 nan 8.240 nan 0.000 0.490 146 W N 2.048 123.402 121.300 0.090 0.000 2.322 146 W HA 0.462 5.122 4.660 -0.001 0.000 0.307 146 W C 0.048 176.639 176.519 0.120 0.000 1.220 146 W CA -0.379 57.037 57.345 0.118 0.000 1.210 146 W CB 0.755 30.377 29.460 0.269 0.000 1.223 146 W HN 0.619 nan 8.180 nan 0.000 0.511 147 D N 2.190 122.550 120.400 -0.066 0.000 2.299 147 D HA 0.312 4.951 4.640 -0.001 0.000 0.243 147 D C -0.944 175.136 176.300 -0.367 0.000 0.982 147 D CA -0.865 53.009 54.000 -0.210 0.000 0.924 147 D CB 2.161 42.630 40.800 -0.552 0.000 1.238 147 D HN 0.230 nan 8.370 nan 0.000 0.484 148 K N 0.407 120.615 120.400 -0.321 0.000 2.345 148 K HA 0.540 4.860 4.320 -0.001 0.000 0.255 148 K C -1.146 175.329 176.600 -0.209 0.000 0.934 148 K CA -0.357 55.568 56.287 -0.602 0.000 0.801 148 K CB 1.869 33.719 32.500 -1.083 0.000 1.137 148 K HN 0.385 nan 8.250 nan 0.000 0.424 149 T N 1.252 115.736 114.554 -0.117 0.000 2.787 149 T HA 0.681 5.030 4.350 -0.001 0.000 0.297 149 T C -1.412 173.309 174.700 0.036 0.000 1.221 149 T CA -0.482 61.650 62.100 0.054 0.000 1.006 149 T CB 1.413 70.435 68.868 0.258 0.000 1.328 149 T HN 0.704 nan 8.240 nan 0.000 0.509 150 A N 1.052 123.914 122.820 0.070 0.000 2.264 150 A HA 0.700 5.020 4.320 -0.001 0.000 0.304 150 A C 0.229 177.865 177.584 0.087 0.000 1.100 150 A CA -0.355 51.725 52.037 0.072 0.000 0.839 150 A CB 0.468 19.502 19.000 0.057 0.000 1.121 150 A HN 0.751 nan 8.150 nan 0.000 0.496 151 T N 0.706 115.319 114.554 0.098 0.000 2.845 151 T HA 0.416 4.765 4.350 -0.001 0.000 0.288 151 T C -0.487 174.134 174.700 -0.131 0.000 0.980 151 T CA 0.074 62.217 62.100 0.072 0.000 1.071 151 T CB 0.085 69.070 68.868 0.196 0.000 0.941 151 T HN 0.635 nan 8.240 nan 0.000 0.487 152 C N 3.623 122.650 119.300 -0.456 0.000 2.329 152 C HA 0.612 5.072 4.460 -0.001 0.000 0.329 152 C C 0.175 174.825 174.990 -0.567 0.000 1.275 152 C CA -0.869 57.760 59.018 -0.648 0.000 1.726 152 C CB 0.508 27.432 27.740 -1.360 0.000 2.291 152 C HN 0.635 nan 8.230 nan 0.000 0.514 153 V N 4.502 124.253 119.914 -0.272 0.000 2.311 153 V HA 0.517 4.636 4.120 -0.001 0.000 0.275 153 V C 0.326 176.463 176.094 0.071 0.000 1.022 153 V CA 0.098 62.299 62.300 -0.165 0.000 0.830 153 V CB 0.860 32.486 31.823 -0.327 0.000 1.012 153 V HN 1.062 nan 8.190 nan 0.000 0.452 154 S N 2.666 118.480 115.700 0.190 0.000 2.759 154 S HA 0.411 4.881 4.470 -0.001 0.000 0.310 154 S C 0.943 175.805 174.600 0.436 0.000 1.123 154 S CA -0.565 57.833 58.200 0.331 0.000 0.959 154 S CB 1.367 64.824 63.200 0.427 0.000 1.172 154 S HN 0.709 nan 8.310 nan 0.000 0.539 155 H N 0.445 119.734 119.070 0.365 0.000 2.491 155 H HA 0.052 4.607 4.556 -0.001 0.000 0.290 155 H C 2.007 177.762 175.328 0.712 0.000 1.050 155 H CA 1.515 57.850 56.048 0.479 0.000 1.309 155 H CB 0.058 29.949 29.762 0.216 0.000 1.392 155 H HN 0.731 nan 8.280 nan 0.000 0.554 156 R N 0.259 121.062 120.500 0.505 0.000 2.153 156 R HA 0.059 4.398 4.340 -0.001 0.000 0.218 156 R C 0.442 176.751 176.300 0.014 0.000 1.072 156 R CA 0.929 57.222 56.100 0.321 0.000 0.990 156 R CB 0.360 30.741 30.300 0.134 0.000 0.889 156 R HN 0.429 nan 8.270 nan 0.000 0.452 157 G N -0.621 108.130 108.800 -0.082 0.000 2.350 157 G HA2 0.112 4.072 3.960 -0.001 0.000 0.276 157 G HA3 0.112 4.072 3.960 -0.001 0.000 0.276 157 G C -1.787 172.832 174.900 -0.469 0.000 1.313 157 G CA -0.859 43.689 45.100 -0.921 0.000 0.903 157 G HN 0.036 nan 8.290 nan 0.000 0.490 158 L N 1.043 121.886 121.223 -0.633 0.000 2.307 158 L HA 0.783 5.123 4.340 -0.001 0.000 0.284 158 L C -0.177 176.299 176.870 -0.657 0.000 1.023 158 L CA -0.941 53.502 54.840 -0.662 0.000 0.810 158 L CB 1.392 42.880 42.059 -0.951 0.000 1.231 158 L HN 0.851 nan 8.230 nan 0.000 0.423 159 Y N 1.875 121.796 120.300 -0.631 0.000 2.655 159 Y HA 0.723 5.273 4.550 -0.001 0.000 0.336 159 Y C -1.343 174.520 175.900 -0.062 0.000 1.154 159 Y CA -1.632 56.144 58.100 -0.540 0.000 1.055 159 Y CB 1.403 39.072 38.460 -1.318 0.000 1.295 159 Y HN 0.461 nan 8.280 nan 0.000 0.465 160 Y N -0.984 119.332 120.300 0.026 0.000 2.524 160 Y HA 0.775 5.325 4.550 -0.001 0.000 0.347 160 Y C -1.748 174.189 175.900 0.062 0.000 1.005 160 Y CA -1.934 56.170 58.100 0.007 0.000 1.025 160 Y CB 1.426 39.930 38.460 0.073 0.000 1.275 160 Y HN 0.529 nan 8.280 nan 0.000 0.460 161 V N 3.390 123.366 119.914 0.104 0.000 2.427 161 V HA 0.212 4.332 4.120 -0.001 0.000 0.268 161 V C -0.113 175.917 176.094 -0.106 0.000 1.046 161 V CA -0.518 61.783 62.300 0.002 0.000 0.970 161 V CB 0.725 32.594 31.823 0.076 0.000 1.001 161 V HN 0.753 nan 8.190 nan 0.000 0.476 162 K N 4.592 124.809 120.400 -0.306 0.000 2.404 162 K HA 0.343 4.663 4.320 -0.001 0.000 0.257 162 K C 0.046 176.590 176.600 -0.094 0.000 1.026 162 K CA -0.347 55.635 56.287 -0.508 0.000 0.951 162 K CB 0.308 32.406 32.500 -0.669 0.000 1.203 162 K HN 0.795 nan 8.250 nan 0.000 0.446 163 E N 2.657 122.918 120.200 0.103 0.000 2.271 163 E HA -0.253 4.097 4.350 -0.001 0.000 0.223 163 E C 0.484 177.196 176.600 0.187 0.000 1.223 163 E CA 0.518 57.036 56.400 0.198 0.000 0.704 163 E CB -1.476 28.343 29.700 0.198 0.000 1.194 163 E HN 1.187 nan 8.360 nan 0.000 0.375 164 G N -0.951 107.888 108.800 0.064 0.000 2.212 164 G HA2 -0.368 3.592 3.960 -0.001 0.000 0.266 164 G HA3 -0.368 3.592 3.960 -0.001 0.000 0.266 164 G C -0.210 174.458 174.900 -0.386 0.000 0.978 164 G CA 0.744 45.761 45.100 -0.137 0.000 0.632 164 G HN 0.354 nan 8.290 nan 0.000 0.537 165 Y N 0.860 121.122 120.300 -0.063 0.000 2.364 165 Y HA 0.554 5.104 4.550 -0.001 0.000 0.340 165 Y C 0.353 176.158 175.900 -0.158 0.000 0.975 165 Y CA -1.422 56.621 58.100 -0.096 0.000 1.089 165 Y CB 1.146 39.550 38.460 -0.094 0.000 1.192 165 Y HN 0.012 nan 8.280 nan 0.000 0.454 166 N N 2.109 120.771 118.700 -0.063 0.000 2.447 166 N HA 0.071 4.811 4.740 -0.001 0.000 0.263 166 N C -0.690 174.686 175.510 -0.224 0.000 1.226 166 N CA 0.335 53.251 53.050 -0.223 0.000 0.906 166 N CB 0.494 38.636 38.487 -0.575 0.000 1.060 166 N HN 0.530 nan 8.380 nan 0.000 0.468 167 T N 3.234 117.587 114.554 -0.335 0.000 2.864 167 T HA 0.358 4.707 4.350 -0.001 0.000 0.310 167 T C -0.072 174.492 174.700 -0.227 0.000 1.040 167 T CA -0.473 61.430 62.100 -0.329 0.000 0.977 167 T CB -0.002 68.448 68.868 -0.695 0.000 0.976 167 T HN 0.142 nan 8.240 nan 0.000 0.459 168 F N 2.894 122.811 119.950 -0.055 0.000 2.399 168 F HA 0.311 4.838 4.527 -0.001 0.000 0.342 168 F C 1.059 176.896 175.800 0.062 0.000 1.106 168 F CA -0.779 57.204 58.000 -0.027 0.000 1.196 168 F CB 0.565 39.489 39.000 -0.127 0.000 1.163 168 F HN 0.691 nan 8.300 nan 0.000 0.547 169 Y N 0.110 120.509 120.300 0.166 0.000 2.588 169 Y HA 0.695 5.244 4.550 -0.001 0.000 0.247 169 Y C -0.486 175.452 175.900 0.064 0.000 1.157 169 Y CA -0.793 57.381 58.100 0.122 0.000 1.215 169 Y CB 0.063 38.622 38.460 0.166 0.000 1.245 169 Y HN 0.290 nan 8.280 nan 0.000 0.534 170 I N 2.010 122.501 120.570 -0.131 0.000 2.702 170 I HA 0.182 4.352 4.170 -0.001 0.000 0.287 170 I C -1.433 174.462 176.117 -0.369 0.000 1.342 170 I CA -0.695 60.462 61.300 -0.239 0.000 1.063 170 I CB 2.251 40.015 38.000 -0.392 0.000 1.331 170 I HN 0.025 nan 8.210 nan 0.000 0.427 171 E N 6.200 126.223 120.200 -0.295 0.000 2.113 171 E HA 0.324 4.674 4.350 -0.001 0.000 0.273 171 E C 0.286 176.692 176.600 -0.322 0.000 0.924 171 E CA -0.393 55.794 56.400 -0.354 0.000 0.764 171 E CB 1.504 31.044 29.700 -0.267 0.000 1.104 171 E HN 0.523 nan 8.360 nan 0.000 0.406 172 F N 1.521 121.218 119.950 -0.421 0.000 2.365 172 F HA -0.121 4.406 4.527 -0.001 0.000 0.300 172 F C 2.462 177.636 175.800 -1.044 0.000 1.090 172 F CA 0.489 58.045 58.000 -0.740 0.000 1.408 172 F CB 0.273 38.712 39.000 -0.935 0.000 1.060 172 F HN 0.333 nan 8.300 nan 0.000 0.534 173 K N 0.832 120.900 120.400 -0.553 0.000 2.062 173 K HA -0.166 4.153 4.320 -0.001 0.000 0.205 173 K C 2.339 178.796 176.600 -0.238 0.000 1.051 173 K CA 1.525 57.571 56.287 -0.400 0.000 0.941 173 K CB -0.176 32.321 32.500 -0.006 0.000 0.719 173 K HN 0.186 nan 8.250 nan 0.000 0.440 174 S N 0.085 115.668 115.700 -0.195 0.000 2.402 174 S HA -0.136 4.334 4.470 -0.001 0.000 0.229 174 S C 1.871 176.360 174.600 -0.185 0.000 1.021 174 S CA 1.241 59.348 58.200 -0.154 0.000 0.974 174 S CB -0.100 63.025 63.200 -0.125 0.000 0.800 174 S HN 0.370 nan 8.310 nan 0.000 0.484 175 E N 0.433 120.531 120.200 -0.170 0.000 2.152 175 E HA -0.012 4.337 4.350 -0.001 0.000 0.192 175 E C 2.076 178.465 176.600 -0.351 0.000 0.983 175 E CA 0.914 57.247 56.400 -0.112 0.000 0.818 175 E CB -0.671 29.120 29.700 0.152 0.000 0.758 175 E HN 0.630 nan 8.360 nan 0.000 0.467 176 C N 0.579 119.678 119.300 -0.334 0.000 2.446 176 C HA 0.030 4.490 4.460 -0.001 0.000 0.279 176 C C 1.928 176.747 174.990 -0.284 0.000 1.366 176 C CA 0.632 59.446 59.018 -0.341 0.000 1.763 176 C CB -0.807 26.963 27.740 0.049 0.000 1.929 176 C HN 0.439 nan 8.230 nan 0.000 0.509 177 E N 0.199 120.254 120.200 -0.242 0.000 2.338 177 E HA -0.149 4.200 4.350 -0.001 0.000 0.197 177 E C 1.982 178.388 176.600 -0.323 0.000 1.007 177 E CA 0.838 57.117 56.400 -0.201 0.000 0.849 177 E CB 0.030 29.641 29.700 -0.149 0.000 0.774 177 E HN 0.673 nan 8.360 nan 0.000 0.506 178 K N -0.100 119.960 120.400 -0.566 0.000 2.211 178 K HA 0.020 4.339 4.320 -0.001 0.000 0.201 178 K C -0.293 175.691 176.600 -1.026 0.000 1.052 178 K CA 0.607 56.348 56.287 -0.910 0.000 0.973 178 K CB 0.457 32.110 32.500 -1.412 0.000 0.766 178 K HN 0.099 nan 8.250 nan 0.000 0.466 179 Y N -0.307 119.746 120.300 -0.412 0.000 2.287 179 Y HA 0.477 5.027 4.550 -0.001 0.000 0.325 179 Y C -0.153 175.509 175.900 -0.396 0.000 1.139 179 Y CA -1.453 56.416 58.100 -0.384 0.000 1.167 179 Y CB 1.778 39.982 38.460 -0.426 0.000 1.158 179 Y HN 0.101 nan 8.280 nan 0.000 0.434 180 G N 2.740 111.535 108.800 -0.007 0.000 2.421 180 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.360 180 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.360 180 G C -0.133 174.818 174.900 0.087 0.000 1.219 180 G CA -0.772 44.391 45.100 0.105 0.000 1.257 180 G HN 0.577 nan 8.290 nan 0.000 0.609 181 N N 0.624 119.368 118.700 0.073 0.000 2.381 181 N HA -0.112 4.628 4.740 -0.001 0.000 0.182 181 N C 1.953 177.513 175.510 0.084 0.000 1.025 181 N CA 1.656 54.741 53.050 0.058 0.000 0.888 181 N CB -0.018 38.495 38.487 0.044 0.000 0.965 181 N HN 0.510 nan 8.380 nan 0.000 0.438 182 T N 0.007 114.630 114.554 0.116 0.000 3.007 182 T HA 0.058 4.407 4.350 -0.001 0.000 0.270 182 T C 1.497 176.287 174.700 0.149 0.000 1.107 182 T CA 1.000 63.172 62.100 0.120 0.000 1.118 182 T CB -0.386 68.558 68.868 0.127 0.000 0.889 182 T HN 0.520 nan 8.240 nan 0.000 0.506 183 G N 1.302 110.224 108.800 0.203 0.000 2.166 183 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.260 183 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.260 183 G C 0.286 175.404 174.900 0.363 0.000 0.986 183 G CA 0.600 45.862 45.100 0.271 0.000 0.683 183 G HN 0.556 nan 8.290 nan 0.000 0.527 184 T N -0.271 114.486 114.554 0.339 0.000 2.912 184 T HA 0.681 5.031 4.350 -0.001 0.000 0.288 184 T C -0.550 174.419 174.700 0.450 0.000 1.030 184 T CA 0.251 62.494 62.100 0.238 0.000 1.020 184 T CB 1.600 70.532 68.868 0.106 0.000 1.056 184 T HN 1.063 nan 8.240 nan 0.000 0.480 185 W N 1.240 122.645 121.300 0.176 0.000 3.146 185 W HA 0.755 5.414 4.660 -0.001 0.000 0.319 185 W C -1.610 174.942 176.519 0.055 0.000 1.258 185 W CA -0.903 56.461 57.345 0.031 0.000 1.189 185 W CB 0.884 30.285 29.460 -0.099 0.000 1.412 185 W HN 0.556 nan 8.180 nan 0.000 0.567 186 E N 1.537 121.822 120.200 0.141 0.000 2.210 186 E HA 0.574 4.923 4.350 -0.001 0.000 0.266 186 E C -1.573 175.125 176.600 0.163 0.000 0.883 186 E CA -0.999 55.492 56.400 0.151 0.000 0.761 186 E CB 2.442 32.208 29.700 0.109 0.000 1.156 186 E HN 0.432 nan 8.360 nan 0.000 0.412 187 V N 4.399 124.475 119.914 0.270 0.000 2.398 187 V HA 0.331 4.450 4.120 -0.001 0.000 0.286 187 V C -0.511 175.866 176.094 0.472 0.000 1.026 187 V CA -0.546 61.888 62.300 0.224 0.000 0.868 187 V CB 1.255 33.215 31.823 0.229 0.000 0.982 187 V HN 0.690 nan 8.190 nan 0.000 0.443 188 H N 4.562 123.739 119.070 0.178 0.000 2.529 188 H HA 0.455 5.011 4.556 -0.001 0.000 0.348 188 H C -1.341 174.153 175.328 0.277 0.000 1.079 188 H CA -0.585 55.597 56.048 0.223 0.000 1.198 188 H CB 2.343 32.273 29.762 0.279 0.000 1.521 188 H HN 0.647 nan 8.280 nan 0.000 0.514 189 F N 3.368 123.420 119.950 0.170 0.000 2.513 189 F HA 0.346 4.873 4.527 -0.001 0.000 0.358 189 F C 0.804 176.646 175.800 0.070 0.000 1.118 189 F CA 0.005 58.071 58.000 0.110 0.000 1.037 189 F CB 0.413 39.468 39.000 0.092 0.000 1.276 189 F HN 0.952 nan 8.300 nan 0.000 0.446 190 G N 5.134 114.052 108.800 0.197 0.000 2.574 190 G HA2 -0.433 3.527 3.960 -0.001 0.000 0.301 190 G HA3 -0.433 3.527 3.960 -0.001 0.000 0.301 190 G C 0.455 175.365 174.900 0.016 0.000 1.166 190 G CA 0.623 45.719 45.100 -0.007 0.000 0.971 190 G HN 0.729 nan 8.290 nan 0.000 0.542 191 N N 1.548 120.218 118.700 -0.049 0.000 2.251 191 N HA 0.181 4.920 4.740 -0.001 0.000 0.217 191 N C -0.348 175.124 175.510 -0.062 0.000 1.124 191 N CA 0.083 53.107 53.050 -0.044 0.000 0.843 191 N CB -0.101 38.356 38.487 -0.051 0.000 1.024 191 N HN 0.496 nan 8.380 nan 0.000 0.501 192 N N -0.344 118.330 118.700 -0.043 0.000 2.284 192 N HA 0.264 5.004 4.740 -0.001 0.000 0.300 192 N C -1.293 174.195 175.510 -0.036 0.000 1.047 192 N CA -0.495 52.534 53.050 -0.036 0.000 0.821 192 N CB 2.538 41.026 38.487 0.003 0.000 1.337 192 N HN -0.233 nan 8.380 nan 0.000 0.482 193 V N 2.519 122.374 119.914 -0.097 0.000 2.364 193 V HA 0.319 4.438 4.120 -0.001 0.000 0.272 193 V C 0.049 176.184 176.094 0.069 0.000 1.036 193 V CA -0.520 61.725 62.300 -0.092 0.000 0.880 193 V CB 0.359 32.073 31.823 -0.181 0.000 0.991 193 V HN 0.622 nan 8.190 nan 0.000 0.460 194 I N 6.090 126.767 120.570 0.179 0.000 2.276 194 I HA 0.243 4.413 4.170 -0.001 0.000 0.290 194 I C 0.320 176.574 176.117 0.228 0.000 1.109 194 I CA -0.248 61.174 61.300 0.204 0.000 1.229 194 I CB 0.305 38.460 38.000 0.259 0.000 1.452 194 I HN 0.774 nan 8.210 nan 0.000 0.497 195 D N 4.199 124.680 120.400 0.136 0.000 3.318 195 D HA 0.272 4.912 4.640 -0.001 0.000 0.210 195 D C 1.077 177.395 176.300 0.030 0.000 1.157 195 D CA 0.184 54.221 54.000 0.062 0.000 1.234 195 D CB -0.320 40.466 40.800 -0.023 0.000 1.003 195 D HN 0.523 nan 8.370 nan 0.000 0.316 196 C N -0.679 118.602 119.300 -0.032 0.000 0.168 196 C HA -0.246 4.213 4.460 -0.001 0.000 0.017 196 C C 0.922 175.918 174.990 0.009 0.000 0.171 196 C CA 0.703 59.711 59.018 -0.017 0.000 0.499 196 C CB -1.836 25.912 27.740 0.013 0.000 3.212 196 C HN 0.772 nan 8.230 nan 0.000 1.118 197 N N 1.014 119.734 118.700 0.034 0.000 2.200 197 N HA 0.294 5.034 4.740 -0.001 0.000 0.224 197 N C -0.299 175.266 175.510 0.092 0.000 1.179 197 N CA 0.208 53.294 53.050 0.059 0.000 0.877 197 N CB 0.012 38.520 38.487 0.035 0.000 1.072 197 N HN 0.614 nan 8.380 nan 0.000 0.519 198 D N -0.337 120.121 120.400 0.097 0.000 2.539 198 D HA 0.494 5.134 4.640 -0.001 0.000 0.280 198 D C 0.265 176.659 176.300 0.158 0.000 1.208 198 D CA -0.053 54.015 54.000 0.113 0.000 1.088 198 D CB 1.108 41.960 40.800 0.087 0.000 1.149 198 D HN 0.132 nan 8.370 nan 0.000 0.596 199 S N -1.425 114.365 115.700 0.151 0.000 2.597 199 S HA 0.445 4.914 4.470 -0.001 0.000 0.274 199 S C -1.122 173.563 174.600 0.142 0.000 1.132 199 S CA -0.960 57.340 58.200 0.167 0.000 0.835 199 S CB 1.021 64.335 63.200 0.190 0.000 1.092 199 S HN 0.309 nan 8.310 nan 0.000 0.457 200 M N 1.144 120.854 119.600 0.184 0.000 2.573 200 M HA 0.762 5.242 4.480 -0.001 0.000 0.309 200 M C -0.722 175.698 176.300 0.201 0.000 1.202 200 M CA -0.458 54.973 55.300 0.217 0.000 0.975 200 M CB 1.460 34.273 32.600 0.353 0.000 1.600 200 M HN 1.087 nan 8.290 nan 0.000 0.479 201 C N -1.554 117.855 119.300 0.182 0.000 3.307 201 C HA 0.506 4.966 4.460 -0.001 0.000 0.333 201 C C 0.134 175.202 174.990 0.131 0.000 1.291 201 C CA -1.313 57.791 59.018 0.143 0.000 1.273 201 C CB 1.143 28.896 27.740 0.022 0.000 1.580 201 C HN 0.900 nan 8.230 nan 0.000 0.481 202 S N 0.269 116.046 115.700 0.129 0.000 2.606 202 S HA 0.384 4.853 4.470 -0.001 0.000 0.257 202 S C 1.374 176.009 174.600 0.060 0.000 1.327 202 S CA 0.685 58.940 58.200 0.091 0.000 0.984 202 S CB 0.541 63.801 63.200 0.101 0.000 0.941 202 S HN 1.295 nan 8.310 nan 0.000 0.576 203 T N -0.076 114.504 114.554 0.044 0.000 3.107 203 T HA 0.205 4.555 4.350 -0.001 0.000 0.249 203 T C 0.609 175.331 174.700 0.036 0.000 1.096 203 T CA -0.161 61.961 62.100 0.036 0.000 1.012 203 T CB -0.343 68.542 68.868 0.028 0.000 0.977 203 T HN 0.344 nan 8.240 nan 0.000 0.527 204 S N 3.537 119.258 115.700 0.034 0.000 2.573 204 S HA 0.286 4.756 4.470 -0.001 0.000 0.297 204 S C 0.182 174.792 174.600 0.018 0.000 1.280 204 S CA -0.057 58.154 58.200 0.018 0.000 1.061 204 S CB 0.126 63.325 63.200 -0.001 0.000 0.812 204 S HN 0.855 nan 8.310 nan 0.000 0.500 205 D N 0.570 120.981 120.400 0.018 0.000 2.798 205 D HA 0.251 4.891 4.640 -0.001 0.000 0.308 205 D C -0.015 176.314 176.300 0.048 0.000 1.187 205 D CA -0.697 53.326 54.000 0.039 0.000 1.033 205 D CB -0.160 40.674 40.800 0.056 0.000 1.445 205 D HN 0.214 nan 8.370 nan 0.000 0.550 206 D N -0.412 120.045 120.400 0.095 0.000 2.315 206 D HA -0.055 4.584 4.640 -0.001 0.000 0.211 206 D C 0.165 176.626 176.300 0.267 0.000 0.977 206 D CA 1.054 55.165 54.000 0.185 0.000 0.894 206 D CB -0.369 40.531 40.800 0.166 0.000 0.910 206 D HN 0.346 nan 8.370 nan 0.000 0.490 207 T N 0.948 115.603 114.554 0.170 0.000 2.928 207 T HA 0.120 4.470 4.350 -0.001 0.000 0.305 207 T C 0.609 175.454 174.700 0.242 0.000 1.035 207 T CA -0.360 61.835 62.100 0.159 0.000 1.145 207 T CB 1.647 70.572 68.868 0.095 0.000 0.963 207 T HN -0.241 nan 8.240 nan 0.000 0.545 208 V N 3.835 123.881 119.914 0.219 0.000 2.775 208 V HA 0.157 4.277 4.120 -0.001 0.000 0.299 208 V C 0.937 177.127 176.094 0.159 0.000 1.062 208 V CA -0.314 62.145 62.300 0.265 0.000 1.063 208 V CB 1.442 33.347 31.823 0.137 0.000 0.994 208 V HN 0.985 nan 8.190 nan 0.000 0.483 209 S N 0.000 115.791 115.700 0.151 0.000 2.498 209 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 209 S CA 0.000 58.243 58.200 0.072 0.000 1.107 209 S CB 0.000 63.219 63.200 0.032 0.000 0.593 209 S HN 0.000 nan 8.310 nan 0.000 0.517