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 1bxi_1_B DATA FIRST_RESID 2 DATA SEQUENCE ESKRNKPGKA TGKGKPVGDK WLDDAGKDSG APIPDRIADK LRDKEFKSFD DATA SEQUENCE DFRKAVWEEV SKDPELSKNL NPSNKSSVSK GYSPFTPKNQ QVGGRKVYEL DATA SEQUENCE HHDKPISQGG EVYDXDNIRV TTPKRHIDIH 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.603 176.600 0.004 0.000 1.382 2 E CA 0.000 56.405 56.400 0.008 0.000 0.976 2 E CB 0.000 29.709 29.700 0.016 0.000 0.812 3 S N -0.185 115.519 115.700 0.007 0.000 2.592 3 S HA 0.375 4.844 4.470 -0.002 0.000 0.275 3 S C -0.223 174.373 174.600 -0.006 0.000 1.169 3 S CA -0.030 58.167 58.200 -0.004 0.000 0.958 3 S CB 1.250 64.452 63.200 0.004 0.000 1.095 3 S HN 0.319 nan 8.310 nan 0.000 0.471 4 K N 2.920 123.298 120.400 -0.037 0.000 2.209 4 K HA 0.029 4.347 4.320 -0.002 0.000 0.204 4 K C 1.834 178.400 176.600 -0.056 0.000 1.048 4 K CA 1.085 57.343 56.287 -0.047 0.000 0.940 4 K CB -0.024 32.424 32.500 -0.087 0.000 0.729 4 K HN 0.571 nan 8.250 nan 0.000 0.451 5 R N 0.212 120.666 120.500 -0.077 0.000 2.152 5 R HA -0.038 4.301 4.340 -0.002 0.000 0.232 5 R C 0.979 177.332 176.300 0.089 0.000 1.117 5 R CA 1.152 57.219 56.100 -0.055 0.000 0.981 5 R CB -0.053 30.245 30.300 -0.004 0.000 0.870 5 R HN 0.220 nan 8.270 nan 0.000 0.451 6 N N 0.673 119.428 118.700 0.093 0.000 2.322 6 N HA -0.035 4.704 4.740 -0.002 0.000 0.194 6 N C -0.273 175.324 175.510 0.145 0.000 1.126 6 N CA 0.375 53.504 53.050 0.131 0.000 0.845 6 N CB 0.388 38.931 38.487 0.094 0.000 0.976 6 N HN -0.053 nan 8.380 nan 0.000 0.475 7 K N 1.799 122.291 120.400 0.153 0.000 2.183 7 K HA 0.372 4.691 4.320 -0.002 0.000 0.274 7 K C -2.628 174.134 176.600 0.270 0.000 1.009 7 K CA -2.225 54.159 56.287 0.162 0.000 0.888 7 K CB 0.866 33.436 32.500 0.117 0.000 1.078 7 K HN -0.154 nan 8.250 nan 0.000 0.459 8 P HA 0.185 nan 4.420 nan 0.000 0.267 8 P C -0.584 176.774 177.300 0.096 0.000 1.200 8 P CA -0.152 63.038 63.100 0.149 0.000 0.772 8 P CB 0.898 32.634 31.700 0.060 0.000 0.855 9 G N 0.749 109.426 108.800 -0.206 0.000 2.559 9 G HA2 0.451 4.410 3.960 -0.002 0.000 0.291 9 G HA3 0.451 4.410 3.960 -0.002 0.000 0.291 9 G C -1.716 172.913 174.900 -0.450 0.000 1.424 9 G CA -0.789 44.145 45.100 -0.277 0.000 0.786 9 G HN 0.283 nan 8.290 nan 0.000 0.485 10 K N 0.165 120.441 120.400 -0.206 0.000 2.156 10 K HA 0.636 4.955 4.320 -0.002 0.000 0.271 10 K C 0.237 176.844 176.600 0.011 0.000 0.995 10 K CA -0.373 55.850 56.287 -0.107 0.000 0.890 10 K CB 2.030 34.502 32.500 -0.048 0.000 1.073 10 K HN 0.668 nan 8.250 nan 0.000 0.454 11 A N 2.295 125.214 122.820 0.165 0.000 2.450 11 A HA 0.251 4.570 4.320 -0.002 0.000 0.255 11 A C 0.237 177.912 177.584 0.151 0.000 1.096 11 A CA -0.024 52.152 52.037 0.232 0.000 0.778 11 A CB -0.114 19.151 19.000 0.441 0.000 1.031 11 A HN 0.767 nan 8.150 nan 0.000 0.494 12 T N -0.429 114.195 114.554 0.117 0.000 2.888 12 T HA 0.901 5.250 4.350 -0.002 0.000 0.288 12 T C 0.145 174.887 174.700 0.070 0.000 1.063 12 T CA -0.201 61.946 62.100 0.079 0.000 1.010 12 T CB 1.497 70.401 68.868 0.060 0.000 1.214 12 T HN 2.546 nan 8.240 nan 0.000 0.533 13 G N 0.516 109.346 108.800 0.050 0.000 2.570 13 G HA2 0.048 4.007 3.960 -0.002 0.000 0.686 13 G HA3 0.048 4.007 3.960 -0.002 0.000 0.686 13 G C -0.263 174.658 174.900 0.034 0.000 1.257 13 G CA -0.129 44.994 45.100 0.038 0.000 0.846 13 G HN 0.813 nan 8.290 nan 0.000 0.627 14 K N 0.283 120.696 120.400 0.021 0.000 2.242 14 K HA 0.497 4.816 4.320 -0.002 0.000 0.200 14 K C 1.871 178.473 176.600 0.003 0.000 1.050 14 K CA 2.110 58.403 56.287 0.011 0.000 0.981 14 K CB -0.254 32.248 32.500 0.004 0.000 0.795 14 K HN 2.279 nan 8.250 nan 0.000 0.477 15 G N 0.717 109.522 108.800 0.009 0.000 2.645 15 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.239 15 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.239 15 G C -0.791 174.104 174.900 -0.010 0.000 1.331 15 G CA -0.089 45.012 45.100 0.001 0.000 0.890 15 G HN 0.166 nan 8.290 nan 0.000 0.572 16 K N 0.327 120.712 120.400 -0.025 0.000 2.532 16 K HA 0.584 4.903 4.320 -0.002 0.000 0.265 16 K C -2.777 173.792 176.600 -0.053 0.000 0.948 16 K CA -1.687 54.587 56.287 -0.022 0.000 0.842 16 K CB 2.698 35.202 32.500 0.006 0.000 1.392 16 K HN 0.403 nan 8.250 nan 0.000 0.436 17 P HA -0.019 nan 4.420 nan 0.000 0.266 17 P C -1.002 176.257 177.300 -0.069 0.000 1.195 17 P CA -0.455 62.607 63.100 -0.063 0.000 0.768 17 P CB 0.562 32.240 31.700 -0.036 0.000 0.838 18 V N -0.095 119.749 119.914 -0.115 0.000 3.158 18 V HA 1.004 5.123 4.120 -0.002 0.000 0.311 18 V C -0.048 176.020 176.094 -0.043 0.000 1.181 18 V CA -0.401 61.852 62.300 -0.078 0.000 1.054 18 V CB 1.735 33.429 31.823 -0.215 0.000 1.085 18 V HN 0.674 nan 8.190 nan 0.000 0.446 19 G N -0.522 108.299 108.800 0.035 0.000 3.247 19 G HA2 0.429 4.388 3.960 -0.002 0.000 0.199 19 G HA3 0.429 4.388 3.960 -0.002 0.000 0.199 19 G C -0.321 174.627 174.900 0.080 0.000 1.172 19 G CA 0.271 45.388 45.100 0.029 0.000 0.844 19 G HN 0.621 nan 8.290 nan 0.000 0.619 20 D N -0.495 119.949 120.400 0.074 0.000 2.264 20 D HA -0.023 4.616 4.640 -0.002 0.000 0.208 20 D C 1.680 178.052 176.300 0.119 0.000 0.966 20 D CA 0.864 54.917 54.000 0.088 0.000 0.864 20 D CB 0.319 41.155 40.800 0.059 0.000 0.933 20 D HN 0.189 nan 8.370 nan 0.000 0.499 21 K N -0.439 120.034 120.400 0.123 0.000 2.437 21 K HA 0.033 4.352 4.320 -0.002 0.000 0.198 21 K C 1.101 177.795 176.600 0.158 0.000 1.024 21 K CA -0.351 56.006 56.287 0.116 0.000 1.148 21 K CB -0.164 32.390 32.500 0.090 0.000 0.860 21 K HN 0.029 nan 8.250 nan 0.000 0.515 22 W N 0.805 122.103 121.300 -0.003 0.000 2.290 22 W HA -0.290 4.370 4.660 0.001 0.000 0.328 22 W C 0.765 177.270 176.519 -0.024 0.000 1.272 22 W CA 1.900 59.237 57.345 -0.014 0.000 1.262 22 W CB -0.515 28.930 29.460 -0.026 0.000 1.151 22 W HN 0.091 nan 8.180 nan 0.000 0.473 23 L N 0.278 121.339 121.223 -0.271 0.000 2.362 23 L HA -0.165 4.174 4.340 -0.002 0.000 0.219 23 L C 2.224 178.974 176.870 -0.200 0.000 1.134 23 L CA 1.290 55.799 54.840 -0.552 0.000 0.807 23 L CB -0.840 40.859 42.059 -0.600 0.000 0.927 23 L HN 0.019 nan 8.230 nan 0.000 0.447 24 D N 0.450 120.817 120.400 -0.056 0.000 2.144 24 D HA -0.175 4.464 4.640 -0.002 0.000 0.200 24 D C 1.315 177.618 176.300 0.003 0.000 0.978 24 D CA 1.329 55.335 54.000 0.009 0.000 0.833 24 D CB 0.109 40.930 40.800 0.035 0.000 0.961 24 D HN 0.354 nan 8.370 nan 0.000 0.470 25 D N 0.392 120.784 120.400 -0.012 0.000 2.310 25 D HA -0.057 4.582 4.640 -0.002 0.000 0.212 25 D C 1.859 178.150 176.300 -0.015 0.000 0.965 25 D CA 0.413 54.415 54.000 0.003 0.000 0.879 25 D CB -0.141 40.682 40.800 0.038 0.000 0.921 25 D HN 0.102 nan 8.370 nan 0.000 0.510 26 A N 0.324 123.102 122.820 -0.070 0.000 2.076 26 A HA -0.002 4.317 4.320 -0.002 0.000 0.220 26 A C 2.178 179.791 177.584 0.048 0.000 1.160 26 A CA 1.612 53.633 52.037 -0.026 0.000 0.653 26 A CB -0.617 18.372 19.000 -0.018 0.000 0.801 26 A HN 0.301 nan 8.150 nan 0.000 0.455 27 G N -1.300 107.530 108.800 0.050 0.000 3.042 27 G HA2 0.358 4.317 3.960 -0.002 0.000 0.212 27 G HA3 0.358 4.317 3.960 -0.002 0.000 0.212 27 G C 0.343 175.259 174.900 0.026 0.000 1.166 27 G CA -0.042 45.083 45.100 0.042 0.000 0.767 27 G HN 0.467 nan 8.290 nan 0.000 0.546 28 K N 0.171 120.586 120.400 0.024 0.000 2.443 28 K HA 0.475 4.794 4.320 -0.002 0.000 0.251 28 K C -0.189 176.426 176.600 0.025 0.000 0.972 28 K CA -0.782 55.518 56.287 0.023 0.000 0.833 28 K CB 2.179 34.694 32.500 0.025 0.000 1.317 28 K HN -0.107 nan 8.250 nan 0.000 0.441 29 D N -0.094 120.320 120.400 0.024 0.000 3.685 29 D HA -0.226 4.413 4.640 -0.002 0.000 0.152 29 D C 0.236 176.554 176.300 0.030 0.000 0.966 29 D CA 1.760 55.776 54.000 0.028 0.000 1.085 29 D CB -0.945 39.875 40.800 0.033 0.000 0.521 29 D HN 0.503 nan 8.370 nan 0.000 0.543 30 S N 1.567 117.296 115.700 0.047 0.000 2.597 30 S HA 0.495 4.964 4.470 -0.002 0.000 0.224 30 S C 0.832 175.483 174.600 0.085 0.000 0.955 30 S CA 0.732 58.974 58.200 0.071 0.000 0.933 30 S CB 0.851 64.116 63.200 0.107 0.000 0.788 30 S HN 0.931 nan 8.310 nan 0.000 0.488 31 G N 1.120 109.952 108.800 0.054 0.000 2.566 31 G HA2 0.262 4.221 3.960 -0.002 0.000 0.599 31 G HA3 0.262 4.221 3.960 -0.002 0.000 0.599 31 G C -0.568 174.364 174.900 0.055 0.000 1.292 31 G CA -0.720 44.407 45.100 0.045 0.000 0.922 31 G HN 0.655 nan 8.290 nan 0.000 0.514 32 A N 1.131 123.969 122.820 0.030 0.000 2.304 32 A HA 0.909 5.228 4.320 -0.002 0.000 0.301 32 A C -1.516 176.179 177.584 0.185 0.000 1.132 32 A CA -0.809 51.282 52.037 0.089 0.000 0.819 32 A CB 0.744 19.695 19.000 -0.082 0.000 1.094 32 A HN 0.789 nan 8.150 nan 0.000 0.492 33 P HA 0.136 nan 4.420 nan 0.000 0.272 33 P C -0.393 177.078 177.300 0.285 0.000 1.240 33 P CA -0.188 63.028 63.100 0.193 0.000 0.791 33 P CB 0.409 32.182 31.700 0.123 0.000 0.978 34 I N 2.121 122.785 120.570 0.157 0.000 2.556 34 I HA 0.120 4.289 4.170 -0.002 0.000 0.284 34 I C -1.972 174.119 176.117 -0.043 0.000 1.114 34 I CA -2.193 59.163 61.300 0.094 0.000 1.418 34 I CB -0.387 37.652 38.000 0.065 0.000 1.394 34 I HN 0.147 nan 8.210 nan 0.000 0.552 35 P HA 0.033 nan 4.420 nan 0.000 0.268 35 P C 0.373 177.558 177.300 -0.192 0.000 1.205 35 P CA -0.126 62.770 63.100 -0.340 0.000 0.771 35 P CB 0.536 31.863 31.700 -0.622 0.000 0.858 36 D N 3.636 123.951 120.400 -0.142 0.000 2.190 36 D HA -0.230 4.409 4.640 -0.002 0.000 0.200 36 D C 1.228 177.468 176.300 -0.099 0.000 0.992 36 D CA 1.756 55.701 54.000 -0.092 0.000 0.854 36 D CB -0.545 40.213 40.800 -0.071 0.000 0.936 36 D HN 0.355 nan 8.370 nan 0.000 0.462 37 R N -0.056 120.360 120.500 -0.139 0.000 2.092 37 R HA 0.055 4.394 4.340 -0.002 0.000 0.231 37 R C 2.357 178.583 176.300 -0.124 0.000 1.119 37 R CA 0.842 56.865 56.100 -0.127 0.000 0.970 37 R CB -0.214 29.991 30.300 -0.158 0.000 0.864 37 R HN 0.224 nan 8.270 nan 0.000 0.440 38 I N 0.970 121.442 120.570 -0.165 0.000 2.233 38 I HA -0.118 4.051 4.170 -0.002 0.000 0.243 38 I C 2.491 178.563 176.117 -0.075 0.000 1.093 38 I CA 1.248 62.459 61.300 -0.149 0.000 1.380 38 I CB -1.302 36.571 38.000 -0.211 0.000 1.067 38 I HN 0.159 nan 8.210 nan 0.000 0.413 39 A N 0.918 123.708 122.820 -0.051 0.000 1.908 39 A HA -0.235 4.084 4.320 -0.002 0.000 0.218 39 A C 1.953 179.547 177.584 0.017 0.000 1.181 39 A CA 2.061 54.106 52.037 0.014 0.000 0.627 39 A CB -0.671 18.339 19.000 0.016 0.000 0.818 39 A HN 0.364 nan 8.150 nan 0.000 0.445 40 D N -0.294 120.097 120.400 -0.014 0.000 2.149 40 D HA -0.128 4.511 4.640 -0.002 0.000 0.198 40 D C 1.872 178.170 176.300 -0.003 0.000 0.990 40 D CA 1.484 55.478 54.000 -0.010 0.000 0.839 40 D CB -0.226 40.558 40.800 -0.026 0.000 0.948 40 D HN 0.538 nan 8.370 nan 0.000 0.460 41 K N -0.303 120.090 120.400 -0.012 0.000 2.228 41 K HA 0.119 4.438 4.320 -0.002 0.000 0.202 41 K C 1.935 178.555 176.600 0.034 0.000 1.051 41 K CA 0.398 56.682 56.287 -0.004 0.000 0.960 41 K CB 0.332 32.816 32.500 -0.027 0.000 0.743 41 K HN 0.127 nan 8.250 nan 0.000 0.458 42 L N 0.014 121.281 121.223 0.072 0.000 2.556 42 L HA 0.137 4.475 4.340 -0.002 0.000 0.226 42 L C 0.893 177.886 176.870 0.206 0.000 1.089 42 L CA -0.268 54.680 54.840 0.180 0.000 0.864 42 L CB 0.141 42.328 42.059 0.214 0.000 1.067 42 L HN 0.087 nan 8.230 nan 0.000 0.477 43 R N 1.651 122.232 120.500 0.134 0.000 2.523 43 R HA -0.133 4.206 4.340 -0.002 0.000 0.281 43 R C 0.015 176.356 176.300 0.068 0.000 0.969 43 R CA 0.861 57.025 56.100 0.107 0.000 1.093 43 R CB 0.165 30.503 30.300 0.063 0.000 0.917 43 R HN 0.236 nan 8.270 nan 0.000 0.408 44 D N 0.453 120.888 120.400 0.060 0.000 2.792 44 D HA -0.184 4.455 4.640 -0.002 0.000 0.192 44 D C -0.443 175.833 176.300 -0.040 0.000 1.007 44 D CA 1.296 55.302 54.000 0.009 0.000 1.020 44 D CB -0.514 40.283 40.800 -0.005 0.000 1.089 44 D HN 0.575 nan 8.370 nan 0.000 0.438 45 K N 0.771 121.141 120.400 -0.050 0.000 2.202 45 K HA 0.270 4.589 4.320 -0.002 0.000 0.264 45 K C 0.239 176.612 176.600 -0.379 0.000 1.010 45 K CA -0.079 56.061 56.287 -0.245 0.000 0.940 45 K CB 0.845 33.140 32.500 -0.341 0.000 0.983 45 K HN 0.024 nan 8.250 nan 0.000 0.475 46 E N 2.068 121.979 120.200 -0.480 0.000 2.175 46 E HA 0.234 4.582 4.350 -0.002 0.000 0.278 46 E C -1.390 174.823 176.600 -0.644 0.000 0.969 46 E CA -0.535 55.615 56.400 -0.417 0.000 0.796 46 E CB 0.587 30.143 29.700 -0.240 0.000 1.104 46 E HN 0.224 nan 8.360 nan 0.000 0.395 47 F N 2.953 122.779 119.950 -0.207 0.000 2.508 47 F HA 0.318 4.844 4.527 -0.003 0.000 0.325 47 F C 0.874 176.648 175.800 -0.044 0.000 1.090 47 F CA -0.814 57.132 58.000 -0.091 0.000 0.945 47 F CB 1.656 40.639 39.000 -0.029 0.000 1.156 47 F HN 0.431 nan 8.300 nan 0.000 0.463 48 K N 0.392 120.921 120.400 0.215 0.000 2.305 48 K HA 0.122 4.441 4.320 -0.002 0.000 0.199 48 K C -0.080 176.684 176.600 0.272 0.000 1.047 48 K CA 0.397 56.792 56.287 0.179 0.000 0.976 48 K CB 0.082 32.662 32.500 0.133 0.000 0.765 48 K HN 0.595 nan 8.250 nan 0.000 0.474 49 S N -2.244 113.688 115.700 0.387 0.000 2.615 49 S HA 0.284 4.753 4.470 -0.002 0.000 0.269 49 S C 0.125 175.039 174.600 0.523 0.000 1.161 49 S CA -0.957 57.490 58.200 0.412 0.000 0.817 49 S CB 0.098 63.461 63.200 0.270 0.000 1.131 49 S HN -0.020 nan 8.310 nan 0.000 0.467 50 F N 1.514 121.596 119.950 0.220 0.000 2.206 50 F HA 0.058 4.583 4.527 -0.003 0.000 0.298 50 F C 1.767 177.701 175.800 0.223 0.000 1.090 50 F CA 1.746 59.832 58.000 0.143 0.000 1.323 50 F CB -0.388 38.592 39.000 -0.033 0.000 1.028 50 F HN 0.680 nan 8.300 nan 0.000 0.492 51 D N 0.429 120.974 120.400 0.242 0.000 2.133 51 D HA -0.255 4.384 4.640 -0.002 0.000 0.195 51 D C 1.935 178.267 176.300 0.053 0.000 0.997 51 D CA 1.679 55.752 54.000 0.121 0.000 0.840 51 D CB -0.558 40.337 40.800 0.158 0.000 0.947 51 D HN 0.427 nan 8.370 nan 0.000 0.452 52 D N -0.457 120.022 120.400 0.132 0.000 2.104 52 D HA -0.158 4.481 4.640 -0.002 0.000 0.194 52 D C 2.023 178.326 176.300 0.006 0.000 0.994 52 D CA 0.544 54.643 54.000 0.164 0.000 0.830 52 D CB -0.131 40.868 40.800 0.332 0.000 0.959 52 D HN 0.148 nan 8.370 nan 0.000 0.452 53 F N 2.184 121.904 119.950 -0.384 0.000 2.069 53 F HA -0.182 4.343 4.527 -0.003 0.000 0.298 53 F C 2.489 177.878 175.800 -0.686 0.000 1.113 53 F CA 1.644 59.035 58.000 -1.016 0.000 1.214 53 F CB -0.313 38.192 39.000 -0.824 0.000 0.978 53 F HN -0.213 nan 8.300 nan 0.000 0.474 54 R N 0.915 121.061 120.500 -0.590 0.000 2.091 54 R HA -0.242 4.097 4.340 -0.002 0.000 0.238 54 R C 2.392 178.532 176.300 -0.268 0.000 1.136 54 R CA 2.045 57.852 56.100 -0.488 0.000 0.959 54 R CB -0.540 29.623 30.300 -0.229 0.000 0.856 54 R HN 0.372 nan 8.270 nan 0.000 0.437 55 K N -0.073 120.264 120.400 -0.105 0.000 2.097 55 K HA -0.095 4.224 4.320 -0.002 0.000 0.206 55 K C 1.948 178.513 176.600 -0.058 0.000 1.049 55 K CA 1.381 57.688 56.287 0.033 0.000 0.933 55 K CB -0.155 32.389 32.500 0.073 0.000 0.717 55 K HN 0.279 nan 8.250 nan 0.000 0.442 56 A N 0.459 123.159 122.820 -0.201 0.000 1.902 56 A HA -0.108 4.211 4.320 -0.002 0.000 0.217 56 A C 2.226 179.604 177.584 -0.343 0.000 1.181 56 A CA 1.625 53.543 52.037 -0.199 0.000 0.623 56 A CB -0.696 18.213 19.000 -0.152 0.000 0.818 56 A HN 0.158 nan 8.150 nan 0.000 0.443 57 V N -1.744 117.761 119.914 -0.682 0.000 2.287 57 V HA -0.329 3.789 4.120 -0.002 0.000 0.248 57 V C 2.325 178.113 176.094 -0.510 0.000 1.053 57 V CA 2.096 63.957 62.300 -0.733 0.000 1.027 57 V CB -1.129 30.050 31.823 -1.074 0.000 0.646 57 V HN 0.822 nan 8.190 nan 0.000 0.447 58 W N 0.139 121.355 121.300 -0.141 0.000 2.388 58 W HA -0.087 4.572 4.660 -0.000 0.000 0.294 58 W C 2.489 178.981 176.519 -0.046 0.000 1.212 58 W CA 0.911 58.225 57.345 -0.052 0.000 1.271 58 W CB -0.293 29.153 29.460 -0.022 0.000 1.126 58 W HN 0.238 nan 8.180 nan 0.000 0.535 59 E N 0.368 120.633 120.200 0.109 0.000 2.110 59 E HA -0.197 4.152 4.350 -0.002 0.000 0.193 59 E C 2.003 178.614 176.600 0.018 0.000 0.988 59 E CA 1.161 57.592 56.400 0.051 0.000 0.804 59 E CB -0.159 29.553 29.700 0.020 0.000 0.745 59 E HN 0.206 nan 8.360 nan 0.000 0.458 60 E N 0.486 120.663 120.200 -0.039 0.000 2.028 60 E HA -0.137 4.212 4.350 -0.002 0.000 0.191 60 E C 2.364 178.944 176.600 -0.033 0.000 0.988 60 E CA 0.672 57.037 56.400 -0.059 0.000 0.799 60 E CB -0.432 29.199 29.700 -0.115 0.000 0.755 60 E HN 0.105 nan 8.360 nan 0.000 0.447 61 V N 1.561 121.471 119.914 -0.007 0.000 2.324 61 V HA -0.273 3.846 4.120 -0.002 0.000 0.250 61 V C 2.401 178.561 176.094 0.111 0.000 1.060 61 V CA 1.996 64.343 62.300 0.079 0.000 1.042 61 V CB -0.632 31.363 31.823 0.285 0.000 0.650 61 V HN 0.193 nan 8.190 nan 0.000 0.450 62 S N 0.060 115.836 115.700 0.126 0.000 2.387 62 S HA -0.206 4.263 4.470 -0.002 0.000 0.230 62 S C 1.625 176.251 174.600 0.043 0.000 1.035 62 S CA 1.596 59.847 58.200 0.085 0.000 1.014 62 S CB -0.284 62.952 63.200 0.059 0.000 0.836 62 S HN 0.747 nan 8.310 nan 0.000 0.466 63 K N 0.983 121.397 120.400 0.023 0.000 2.458 63 K HA 0.163 4.481 4.320 -0.002 0.000 0.194 63 K C -0.286 176.311 176.600 -0.005 0.000 1.024 63 K CA 0.115 56.405 56.287 0.005 0.000 1.108 63 K CB 0.009 32.506 32.500 -0.005 0.000 0.846 63 K HN 0.151 nan 8.250 nan 0.000 0.518 64 D N 2.114 122.511 120.400 -0.004 0.000 2.381 64 D HA 0.147 4.786 4.640 -0.002 0.000 0.235 64 D C -1.733 174.562 176.300 -0.008 0.000 1.068 64 D CA -2.532 51.452 54.000 -0.026 0.000 0.832 64 D CB 2.041 42.800 40.800 -0.067 0.000 1.101 64 D HN -0.189 nan 8.370 nan 0.000 0.515 65 P HA -0.229 nan 4.420 nan 0.000 0.214 65 P C 1.089 178.390 177.300 0.002 0.000 1.169 65 P CA 1.376 64.476 63.100 -0.001 0.000 0.908 65 P CB 0.494 32.190 31.700 -0.008 0.000 0.791 66 E N 0.444 120.633 120.200 -0.018 0.000 2.051 66 E HA -0.150 4.199 4.350 -0.002 0.000 0.192 66 E C 2.183 178.786 176.600 0.005 0.000 0.991 66 E CA 1.346 57.736 56.400 -0.016 0.000 0.799 66 E CB -1.339 28.331 29.700 -0.050 0.000 0.748 66 E HN 0.168 nan 8.360 nan 0.000 0.449 67 L N -0.158 121.049 121.223 -0.025 0.000 2.093 67 L HA -0.058 4.281 4.340 -0.002 0.000 0.208 67 L C 2.642 179.597 176.870 0.143 0.000 1.085 67 L CA 1.287 56.146 54.840 0.031 0.000 0.755 67 L CB -0.462 41.525 42.059 -0.121 0.000 0.904 67 L HN 0.121 nan 8.230 nan 0.000 0.435 68 S N -0.942 114.815 115.700 0.095 0.000 2.421 68 S HA -0.019 4.450 4.470 -0.002 0.000 0.224 68 S C 0.914 175.564 174.600 0.084 0.000 1.035 68 S CA 0.068 58.330 58.200 0.104 0.000 0.953 68 S CB 0.068 63.312 63.200 0.075 0.000 0.810 68 S HN 0.055 nan 8.310 nan 0.000 0.497 69 K N 3.587 124.024 120.400 0.062 0.000 2.504 69 K HA -0.060 4.259 4.320 -0.002 0.000 0.278 69 K C -0.030 176.610 176.600 0.067 0.000 1.025 69 K CA 0.416 56.734 56.287 0.052 0.000 1.093 69 K CB -1.075 31.448 32.500 0.039 0.000 0.873 69 K HN 0.364 nan 8.250 nan 0.000 0.483 70 N N 3.406 122.140 118.700 0.058 0.000 2.568 70 N HA -0.216 4.523 4.740 -0.002 0.000 0.277 70 N C -1.437 174.121 175.510 0.079 0.000 1.200 70 N CA 0.003 53.090 53.050 0.062 0.000 0.702 70 N CB -0.255 38.266 38.487 0.058 0.000 0.889 70 N HN 0.229 nan 8.380 nan 0.000 0.546 71 L N 3.583 124.854 121.223 0.080 0.000 2.257 71 L HA 0.291 4.630 4.340 -0.002 0.000 0.290 71 L C 0.861 177.768 176.870 0.061 0.000 1.044 71 L CA -0.493 54.395 54.840 0.079 0.000 0.810 71 L CB 0.992 43.105 42.059 0.091 0.000 1.193 71 L HN 0.471 nan 8.230 nan 0.000 0.425 72 N N 5.523 124.255 118.700 0.054 0.000 2.326 72 N HA 0.135 4.874 4.740 -0.002 0.000 0.239 72 N C -2.076 173.455 175.510 0.035 0.000 1.301 72 N CA -1.076 51.997 53.050 0.037 0.000 0.909 72 N CB 0.224 38.728 38.487 0.027 0.000 1.156 72 N HN 0.242 nan 8.380 nan 0.000 0.462 73 P HA -0.151 nan 4.420 nan 0.000 0.217 73 P C 1.226 178.540 177.300 0.023 0.000 1.158 73 P CA 2.143 65.256 63.100 0.021 0.000 0.887 73 P CB -0.036 31.672 31.700 0.013 0.000 0.792 74 S N -1.149 114.562 115.700 0.020 0.000 2.382 74 S HA -0.140 4.329 4.470 -0.002 0.000 0.228 74 S C 1.813 176.446 174.600 0.055 0.000 1.027 74 S CA 1.204 59.418 58.200 0.023 0.000 0.991 74 S CB -1.001 62.197 63.200 -0.004 0.000 0.823 74 S HN 0.195 nan 8.310 nan 0.000 0.469 75 N N 1.238 119.978 118.700 0.066 0.000 2.270 75 N HA 0.042 4.781 4.740 -0.002 0.000 0.181 75 N C 1.552 177.099 175.510 0.061 0.000 1.016 75 N CA 0.726 53.831 53.050 0.092 0.000 0.870 75 N CB -0.124 38.423 38.487 0.101 0.000 0.979 75 N HN 0.414 nan 8.380 nan 0.000 0.431 76 K N 0.336 120.766 120.400 0.050 0.000 2.032 76 K HA -0.025 4.294 4.320 -0.002 0.000 0.209 76 K C 2.008 178.619 176.600 0.018 0.000 1.048 76 K CA 1.134 57.445 56.287 0.040 0.000 0.927 76 K CB -0.115 32.406 32.500 0.035 0.000 0.712 76 K HN 0.078 nan 8.250 nan 0.000 0.441 77 S N 0.727 116.435 115.700 0.013 0.000 2.370 77 S HA -0.170 4.299 4.470 -0.002 0.000 0.226 77 S C 2.096 176.669 174.600 -0.046 0.000 1.033 77 S CA 1.506 59.700 58.200 -0.011 0.000 1.011 77 S CB -0.273 62.929 63.200 0.003 0.000 0.852 77 S HN 0.319 nan 8.310 nan 0.000 0.457 78 S N 1.138 116.836 115.700 -0.003 0.000 2.348 78 S HA -0.122 4.347 4.470 -0.002 0.000 0.221 78 S C 2.161 176.691 174.600 -0.116 0.000 1.033 78 S CA 1.649 59.832 58.200 -0.028 0.000 1.010 78 S CB -0.562 62.717 63.200 0.132 0.000 0.891 78 S HN 0.468 nan 8.310 nan 0.000 0.442 79 V N 1.560 121.453 119.914 -0.035 0.000 2.490 79 V HA -0.051 4.068 4.120 -0.002 0.000 0.250 79 V C 2.346 178.438 176.094 -0.003 0.000 1.061 79 V CA 2.022 64.331 62.300 0.015 0.000 1.064 79 V CB -1.680 30.217 31.823 0.124 0.000 0.670 79 V HN 0.666 nan 8.190 nan 0.000 0.461 80 S N 0.217 115.894 115.700 -0.037 0.000 2.469 80 S HA -0.125 4.344 4.470 -0.002 0.000 0.238 80 S C 1.674 176.207 174.600 -0.112 0.000 0.998 80 S CA 1.053 59.225 58.200 -0.047 0.000 0.957 80 S CB -0.513 62.663 63.200 -0.040 0.000 0.764 80 S HN 0.587 nan 8.310 nan 0.000 0.514 81 K N 0.902 121.151 120.400 -0.251 0.000 2.404 81 K HA 0.317 4.636 4.320 -0.002 0.000 0.194 81 K C 1.389 177.834 176.600 -0.259 0.000 1.023 81 K CA 0.431 56.490 56.287 -0.380 0.000 1.094 81 K CB -0.667 31.321 32.500 -0.853 0.000 0.841 81 K HN 0.577 nan 8.250 nan 0.000 0.523 82 G N 1.064 109.803 108.800 -0.102 0.000 2.136 82 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.242 82 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.242 82 G C -0.393 174.632 174.900 0.209 0.000 0.989 82 G CA -0.106 45.043 45.100 0.082 0.000 0.682 82 G HN 0.120 nan 8.290 nan 0.000 0.522 83 Y N 0.693 121.000 120.300 0.012 0.000 2.316 83 Y HA 0.709 5.258 4.550 -0.002 0.000 0.324 83 Y C 1.044 176.744 175.900 -0.332 0.000 1.267 83 Y CA -1.610 56.436 58.100 -0.091 0.000 1.311 83 Y CB 1.004 39.397 38.460 -0.112 0.000 1.267 83 Y HN 0.141 nan 8.280 nan 0.000 0.516 84 S N 4.469 119.984 115.700 -0.309 0.000 2.531 84 S HA 0.257 4.726 4.470 -0.002 0.000 0.279 84 S C -2.422 171.737 174.600 -0.734 0.000 1.305 84 S CA -1.303 56.315 58.200 -0.970 0.000 1.058 84 S CB -0.008 62.888 63.200 -0.507 0.000 0.899 84 S HN 0.337 nan 8.310 nan 0.000 0.493 85 P HA 0.143 nan 4.420 nan 0.000 0.269 85 P C -0.593 176.561 177.300 -0.243 0.000 1.215 85 P CA -0.233 62.662 63.100 -0.341 0.000 0.780 85 P CB 0.193 31.760 31.700 -0.221 0.000 0.898 86 F N 0.472 120.370 119.950 -0.086 0.000 2.471 86 F HA 0.163 4.689 4.527 -0.002 0.000 0.353 86 F C 1.809 177.505 175.800 -0.173 0.000 1.113 86 F CA 0.426 58.349 58.000 -0.129 0.000 1.262 86 F CB 0.171 39.120 39.000 -0.085 0.000 1.146 86 F HN 0.243 nan 8.300 nan 0.000 0.578 87 T N 1.210 115.615 114.554 -0.247 0.000 2.874 87 T HA 0.427 4.776 4.350 -0.002 0.000 0.281 87 T C -2.584 172.072 174.700 -0.073 0.000 0.994 87 T CA -2.173 59.699 62.100 -0.380 0.000 1.015 87 T CB 0.992 69.497 68.868 -0.605 0.000 1.028 87 T HN 0.200 nan 8.240 nan 0.000 0.523 88 P HA 0.072 nan 4.420 nan 0.000 0.264 88 P C 0.809 178.093 177.300 -0.028 0.000 1.179 88 P CA -0.251 62.844 63.100 -0.009 0.000 0.763 88 P CB 0.487 32.190 31.700 0.005 0.000 0.806 89 K N 3.252 123.639 120.400 -0.021 0.000 2.059 89 K HA -0.285 4.034 4.320 -0.002 0.000 0.212 89 K C 1.387 177.971 176.600 -0.026 0.000 1.050 89 K CA 2.357 58.630 56.287 -0.024 0.000 0.927 89 K CB -0.401 32.085 32.500 -0.023 0.000 0.714 89 K HN 0.537 nan 8.250 nan 0.000 0.447 90 N N 0.233 118.920 118.700 -0.021 0.000 2.513 90 N HA -0.174 4.564 4.740 -0.002 0.000 0.187 90 N C 0.957 176.451 175.510 -0.027 0.000 1.056 90 N CA 1.119 54.157 53.050 -0.019 0.000 0.907 90 N CB -0.081 38.399 38.487 -0.011 0.000 0.954 90 N HN 0.285 nan 8.380 nan 0.000 0.445 91 Q N -0.368 119.406 119.800 -0.043 0.000 2.282 91 Q HA 0.173 4.512 4.340 -0.002 0.000 0.206 91 Q C -0.165 175.789 176.000 -0.076 0.000 0.878 91 Q CA 0.094 55.861 55.803 -0.059 0.000 0.944 91 Q CB 0.464 29.151 28.738 -0.086 0.000 1.100 91 Q HN 0.631 nan 8.270 nan 0.000 0.509 92 Q N 0.479 120.240 119.800 -0.065 0.000 2.306 92 Q HA 0.367 4.706 4.340 -0.002 0.000 0.241 92 Q C -0.731 175.244 176.000 -0.041 0.000 0.948 92 Q CA -0.120 55.648 55.803 -0.059 0.000 0.886 92 Q CB 1.746 30.466 28.738 -0.031 0.000 1.227 92 Q HN -0.123 nan 8.270 nan 0.000 0.457 93 V N 2.139 122.029 119.914 -0.039 0.000 2.419 93 V HA 0.504 4.623 4.120 -0.002 0.000 0.287 93 V C 0.528 176.604 176.094 -0.029 0.000 1.017 93 V CA 0.143 62.424 62.300 -0.032 0.000 0.844 93 V CB 0.585 32.387 31.823 -0.035 0.000 1.011 93 V HN 1.093 nan 8.190 nan 0.000 0.429 94 G N 4.705 113.492 108.800 -0.023 0.000 2.550 94 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.277 94 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.277 94 G C 1.006 175.897 174.900 -0.014 0.000 1.190 94 G CA 0.411 45.499 45.100 -0.020 0.000 0.971 94 G HN 1.552 nan 8.290 nan 0.000 0.559 95 G N 0.033 108.823 108.800 -0.016 0.000 2.776 95 G HA2 0.250 4.209 3.960 -0.002 0.000 0.209 95 G HA3 0.250 4.209 3.960 -0.002 0.000 0.209 95 G C 0.892 175.778 174.900 -0.024 0.000 1.145 95 G CA 0.942 46.034 45.100 -0.013 0.000 0.791 95 G HN 0.650 nan 8.290 nan 0.000 0.530 96 R N 0.542 121.022 120.500 -0.033 0.000 2.391 96 R HA 0.337 4.676 4.340 -0.002 0.000 0.310 96 R C 0.427 176.688 176.300 -0.065 0.000 1.174 96 R CA -0.099 55.969 56.100 -0.052 0.000 1.118 96 R CB 0.607 30.881 30.300 -0.042 0.000 1.134 96 R HN 0.152 nan 8.270 nan 0.000 0.524 97 K N 0.732 121.080 120.400 -0.087 0.000 2.402 97 K HA 0.092 4.411 4.320 -0.002 0.000 0.204 97 K C 0.485 176.961 176.600 -0.207 0.000 1.056 97 K CA 0.021 56.278 56.287 -0.050 0.000 1.069 97 K CB 1.127 33.727 32.500 0.167 0.000 0.888 97 K HN 0.294 nan 8.250 nan 0.000 0.546 98 V N -1.802 117.901 119.914 -0.351 0.000 2.994 98 V HA 0.436 4.555 4.120 -0.002 0.000 0.318 98 V C -0.243 175.638 176.094 -0.354 0.000 1.085 98 V CA -1.251 60.771 62.300 -0.463 0.000 0.998 98 V CB 0.606 32.102 31.823 -0.545 0.000 1.063 98 V HN -0.023 nan 8.190 nan 0.000 0.447 99 Y N 1.004 121.165 120.300 -0.233 0.000 2.712 99 Y HA 0.303 4.852 4.550 -0.001 0.000 0.333 99 Y C 0.887 176.803 175.900 0.026 0.000 1.225 99 Y CA 0.678 58.716 58.100 -0.103 0.000 1.499 99 Y CB 0.163 38.552 38.460 -0.118 0.000 1.288 99 Y HN 0.707 nan 8.280 nan 0.000 0.575 100 E N 3.050 123.384 120.200 0.224 0.000 2.212 100 E HA 0.438 4.787 4.350 -0.002 0.000 0.268 100 E C -1.251 175.471 176.600 0.203 0.000 0.902 100 E CA -0.860 55.669 56.400 0.215 0.000 0.779 100 E CB 1.694 31.516 29.700 0.203 0.000 1.172 100 E HN 0.437 nan 8.360 nan 0.000 0.409 101 L N 3.222 124.609 121.223 0.274 0.000 2.260 101 L HA 0.324 4.663 4.340 -0.002 0.000 0.289 101 L C -0.152 176.800 176.870 0.137 0.000 1.057 101 L CA -0.471 54.513 54.840 0.239 0.000 0.811 101 L CB 0.053 42.336 42.059 0.374 0.000 1.184 101 L HN 0.523 nan 8.230 nan 0.000 0.429 102 H N 1.950 120.922 119.070 -0.164 0.000 2.499 102 H HA 0.418 4.972 4.556 -0.002 0.000 0.340 102 H C -1.137 174.059 175.328 -0.219 0.000 1.148 102 H CA -0.654 55.265 56.048 -0.215 0.000 1.215 102 H CB 1.070 30.551 29.762 -0.468 0.000 1.529 102 H HN 0.466 nan 8.280 nan 0.000 0.510 103 H N 3.135 121.908 119.070 -0.496 0.000 2.556 103 H HA 0.117 4.671 4.556 -0.002 0.000 0.310 103 H C 0.402 175.249 175.328 -0.803 0.000 1.057 103 H CA -0.295 55.440 56.048 -0.523 0.000 1.264 103 H CB 1.248 30.796 29.762 -0.356 0.000 1.404 103 H HN 0.840 nan 8.280 nan 0.000 0.462 104 D N 2.571 122.648 120.400 -0.538 0.000 2.106 104 D HA -0.176 4.463 4.640 -0.002 0.000 0.191 104 D C 0.486 176.697 176.300 -0.148 0.000 0.997 104 D CA 1.291 55.099 54.000 -0.320 0.000 0.834 104 D CB 0.311 41.039 40.800 -0.119 0.000 0.956 104 D HN 0.447 nan 8.370 nan 0.000 0.448 105 K N 0.090 120.429 120.400 -0.102 0.000 2.253 105 K HA 0.318 4.636 4.320 -0.002 0.000 0.277 105 K C -2.640 173.910 176.600 -0.083 0.000 1.053 105 K CA -1.997 54.249 56.287 -0.068 0.000 0.892 105 K CB 1.621 34.090 32.500 -0.052 0.000 1.102 105 K HN -0.132 nan 8.250 nan 0.000 0.469 106 P HA -0.098 nan 4.420 nan 0.000 0.264 106 P C 0.419 177.630 177.300 -0.148 0.000 1.179 106 P CA 0.285 63.334 63.100 -0.085 0.000 0.763 106 P CB 0.464 32.137 31.700 -0.045 0.000 0.806 107 I N 1.620 122.038 120.570 -0.254 0.000 2.286 107 I HA -0.267 3.902 4.170 -0.002 0.000 0.248 107 I C 2.104 178.118 176.117 -0.172 0.000 1.115 107 I CA 2.054 63.173 61.300 -0.302 0.000 1.392 107 I CB -0.533 37.194 38.000 -0.456 0.000 1.065 107 I HN 0.412 nan 8.210 nan 0.000 0.418 108 S N -0.094 115.532 115.700 -0.123 0.000 2.474 108 S HA -0.169 4.300 4.470 -0.002 0.000 0.235 108 S C 1.669 176.234 174.600 -0.059 0.000 0.997 108 S CA 0.692 58.847 58.200 -0.076 0.000 0.949 108 S CB -0.268 62.904 63.200 -0.047 0.000 0.766 108 S HN 0.536 nan 8.310 nan 0.000 0.517 109 Q N 0.283 120.045 119.800 -0.063 0.000 2.247 109 Q HA 0.398 4.737 4.340 -0.002 0.000 0.204 109 Q C 1.120 177.087 176.000 -0.057 0.000 0.872 109 Q CA 0.244 56.017 55.803 -0.050 0.000 0.951 109 Q CB 0.603 29.315 28.738 -0.042 0.000 1.099 109 Q HN 0.740 nan 8.270 nan 0.000 0.501 110 G N -0.037 108.719 108.800 -0.074 0.000 2.176 110 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.232 110 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.232 110 G C 0.406 175.258 174.900 -0.079 0.000 0.986 110 G CA -0.459 44.600 45.100 -0.068 0.000 0.643 110 G HN 0.507 nan 8.290 nan 0.000 0.522 111 G N -0.003 108.736 108.800 -0.101 0.000 2.544 111 G HA2 0.462 4.421 3.960 -0.002 0.000 0.242 111 G HA3 0.462 4.421 3.960 -0.002 0.000 0.242 111 G C 0.083 174.898 174.900 -0.142 0.000 1.247 111 G CA -0.142 44.896 45.100 -0.104 0.000 0.840 111 G HN 0.304 nan 8.290 nan 0.000 0.578 112 E N 0.732 120.876 120.200 -0.094 0.000 2.331 112 E HA 0.112 4.461 4.350 -0.002 0.000 0.272 112 E C 1.286 177.793 176.600 -0.155 0.000 1.036 112 E CA -0.578 55.766 56.400 -0.093 0.000 0.864 112 E CB 1.884 31.572 29.700 -0.021 0.000 1.035 112 E HN 0.134 nan 8.360 nan 0.000 0.408 113 V N 2.176 121.938 119.914 -0.253 0.000 2.323 113 V HA -0.231 3.888 4.120 -0.002 0.000 0.244 113 V C 0.954 176.858 176.094 -0.317 0.000 1.041 113 V CA 1.624 63.637 62.300 -0.478 0.000 1.025 113 V CB -0.418 31.007 31.823 -0.662 0.000 0.656 113 V HN 0.622 nan 8.190 nan 0.000 0.451 114 Y N -0.839 119.433 120.300 -0.048 0.000 2.531 114 Y HA 0.326 4.875 4.550 -0.003 0.000 0.249 114 Y C 0.885 176.677 175.900 -0.180 0.000 1.168 114 Y CA -1.184 56.791 58.100 -0.208 0.000 1.226 114 Y CB 0.003 38.406 38.460 -0.096 0.000 1.177 114 Y HN 0.280 nan 8.280 nan 0.000 0.527 118 N N 0.733 119.421 118.700 -0.020 0.000 2.230 118 N HA 0.247 4.986 4.740 -0.002 0.000 0.202 118 N C -0.459 174.981 175.510 -0.116 0.000 1.119 118 N CA 0.258 53.282 53.050 -0.043 0.000 0.851 118 N CB 0.611 39.091 38.487 -0.011 0.000 0.990 118 N HN 0.159 nan 8.380 nan 0.000 0.497 119 I N 1.327 121.835 120.570 -0.102 0.000 2.404 119 I HA 0.411 4.579 4.170 -0.002 0.000 0.293 119 I C -0.293 175.792 176.117 -0.054 0.000 0.992 119 I CA -0.890 60.309 61.300 -0.167 0.000 1.149 119 I CB 1.346 39.285 38.000 -0.102 0.000 1.315 119 I HN -0.168 nan 8.210 nan 0.000 0.446 120 R N 5.159 125.626 120.500 -0.054 0.000 2.750 120 R HA 0.621 4.960 4.340 -0.002 0.000 0.281 120 R C -1.188 175.151 176.300 0.066 0.000 0.972 120 R CA -0.964 55.166 56.100 0.050 0.000 0.912 120 R CB 2.150 32.518 30.300 0.113 0.000 1.187 120 R HN 0.262 nan 8.270 nan 0.000 0.464 121 V N 1.980 121.934 119.914 0.067 0.000 2.439 121 V HA 0.493 4.612 4.120 -0.002 0.000 0.282 121 V C 0.485 176.599 176.094 0.034 0.000 1.039 121 V CA -0.308 62.022 62.300 0.050 0.000 0.913 121 V CB 1.450 33.229 31.823 -0.073 0.000 0.983 121 V HN 1.000 nan 8.190 nan 0.000 0.460 122 T N 0.228 114.830 114.554 0.079 0.000 2.900 122 T HA 0.627 4.976 4.350 -0.002 0.000 0.303 122 T C -0.270 174.513 174.700 0.138 0.000 1.142 122 T CA -0.509 61.623 62.100 0.053 0.000 1.007 122 T CB 1.873 70.679 68.868 -0.103 0.000 1.156 122 T HN 0.754 nan 8.240 nan 0.000 0.490 123 T N -0.337 114.266 114.554 0.083 0.000 2.899 123 T HA 0.474 4.823 4.350 -0.002 0.000 0.284 123 T C -1.901 172.787 174.700 -0.020 0.000 1.004 123 T CA -1.761 60.301 62.100 -0.064 0.000 1.043 123 T CB 0.758 69.572 68.868 -0.090 0.000 1.013 123 T HN 0.314 nan 8.240 nan 0.000 0.518 124 P HA -0.074 nan 4.420 nan 0.000 0.216 124 P C 1.515 178.818 177.300 0.005 0.000 1.153 124 P CA 0.976 64.077 63.100 0.002 0.000 0.858 124 P CB 0.078 31.750 31.700 -0.046 0.000 0.789 125 K N -0.490 119.897 120.400 -0.021 0.000 2.032 125 K HA -0.183 4.136 4.320 -0.002 0.000 0.209 125 K C 2.296 178.902 176.600 0.010 0.000 1.048 125 K CA 1.458 57.739 56.287 -0.010 0.000 0.927 125 K CB -0.386 32.103 32.500 -0.018 0.000 0.712 125 K HN -0.209 nan 8.250 nan 0.000 0.441 126 R N -0.710 119.801 120.500 0.019 0.000 2.115 126 R HA -0.048 4.291 4.340 -0.002 0.000 0.226 126 R C 2.032 178.367 176.300 0.058 0.000 1.100 126 R CA 1.765 57.881 56.100 0.027 0.000 0.980 126 R CB -0.513 29.797 30.300 0.018 0.000 0.875 126 R HN 0.515 nan 8.270 nan 0.000 0.445 127 H N -0.824 118.217 119.070 -0.048 0.000 2.353 127 H HA -0.072 4.484 4.556 -0.001 0.000 0.300 127 H C 1.713 177.031 175.328 -0.018 0.000 1.090 127 H CA 1.759 57.771 56.048 -0.061 0.000 1.327 127 H CB 0.120 29.871 29.762 -0.018 0.000 1.383 127 H HN 0.189 nan 8.280 nan 0.000 0.508 128 I N 0.450 121.044 120.570 0.040 0.000 2.333 128 I HA -0.205 3.964 4.170 -0.002 0.000 0.246 128 I C 1.724 177.848 176.117 0.011 0.000 1.106 128 I CA 0.906 62.173 61.300 -0.054 0.000 1.411 128 I CB -0.112 37.847 38.000 -0.069 0.000 1.082 128 I HN 0.249 nan 8.210 nan 0.000 0.420 129 D N 1.231 121.645 120.400 0.023 0.000 2.178 129 D HA -0.037 4.602 4.640 -0.002 0.000 0.202 129 D C 1.137 177.461 176.300 0.040 0.000 0.974 129 D CA 1.140 55.155 54.000 0.025 0.000 0.841 129 D CB -0.138 40.671 40.800 0.015 0.000 0.953 129 D HN 0.321 nan 8.370 nan 0.000 0.478 130 I N 0.719 121.315 120.570 0.043 0.000 2.212 130 I HA 0.158 4.327 4.170 -0.002 0.000 0.285 130 I C 0.058 176.236 176.117 0.102 0.000 1.116 130 I CA 0.204 61.514 61.300 0.017 0.000 1.644 130 I CB -0.380 37.564 38.000 -0.093 0.000 1.485 130 I HN -0.077 nan 8.210 nan 0.000 0.728 131 H N 0.000 119.054 119.070 -0.026 0.000 2.539 131 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 131 H CA 0.000 56.037 56.048 -0.019 0.000 1.023 131 H CB 0.000 29.730 29.762 -0.053 0.000 1.292 131 H HN 0.000 nan 8.280 nan 0.000 0.496