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 1i3d_1_A DATA FIRST_RESID 1 DATA SEQUENCE GHFTEEDKAT ITSLWGKVNV EDAGGETLGR LLVVYPWTQR FFDSFGNLSS DATA SEQUENCE ASAIMGNPKV KAHGKKVLTS LGDAIKHLDD LKGTFAQLSE LHCDKLHVDP DATA SEQUENCE ENFKLLGNVL VTVLAIHFGK EFTPEVQASW QKMVTAVASA LSSRYH 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.878 174.900 -0.037 0.000 0.946 1 G CA 0.000 45.027 45.100 -0.122 0.000 0.502 2 H N -1.333 117.543 119.070 -0.324 0.000 3.159 2 H HA 0.523 5.080 4.556 0.000 0.000 0.313 2 H C -2.066 173.063 175.328 -0.331 0.000 1.071 2 H CA -0.930 54.977 56.048 -0.235 0.000 1.451 2 H CB 0.494 30.183 29.762 -0.121 0.000 2.075 2 H HN 0.436 nan 8.280 nan 0.000 0.443 3 F N 3.938 123.544 119.950 -0.573 0.000 2.410 3 F HA 0.334 4.862 4.527 0.001 0.000 0.349 3 F C 1.212 176.597 175.800 -0.692 0.000 1.117 3 F CA -0.118 57.580 58.000 -0.504 0.000 1.104 3 F CB 1.516 40.348 39.000 -0.281 0.000 1.122 3 F HN 0.625 nan 8.300 nan 0.000 0.483 4 T N -0.737 113.614 114.554 -0.339 0.000 2.766 4 T HA 0.086 4.436 4.350 0.001 0.000 0.295 4 T C 1.100 175.756 174.700 -0.072 0.000 1.024 4 T CA -0.732 61.261 62.100 -0.179 0.000 1.018 4 T CB 0.921 69.742 68.868 -0.078 0.000 1.002 4 T HN 0.528 nan 8.240 nan 0.000 0.532 5 E N 0.588 120.776 120.200 -0.019 0.000 2.204 5 E HA -0.075 4.275 4.350 0.001 0.000 0.194 5 E C 1.996 178.577 176.600 -0.032 0.000 0.989 5 E CA 1.093 57.481 56.400 -0.019 0.000 0.824 5 E CB -0.158 29.542 29.700 0.001 0.000 0.756 5 E HN 0.787 nan 8.360 nan 0.000 0.477 6 E N 0.609 120.793 120.200 -0.026 0.000 2.112 6 E HA -0.100 4.250 4.350 0.001 0.000 0.190 6 E C 1.663 178.237 176.600 -0.043 0.000 0.979 6 E CA 0.776 57.160 56.400 -0.026 0.000 0.814 6 E CB 0.019 29.709 29.700 -0.016 0.000 0.762 6 E HN 0.154 nan 8.360 nan 0.000 0.460 7 D N 0.944 121.316 120.400 -0.047 0.000 2.104 7 D HA -0.155 4.485 4.640 0.001 0.000 0.194 7 D C 1.645 177.857 176.300 -0.145 0.000 0.994 7 D CA 1.139 55.105 54.000 -0.057 0.000 0.830 7 D CB -0.081 40.755 40.800 0.059 0.000 0.959 7 D HN 0.142 nan 8.370 nan 0.000 0.452 8 K N 0.723 121.035 120.400 -0.147 0.000 2.057 8 K HA -0.059 4.261 4.320 0.001 0.000 0.207 8 K C 2.183 178.690 176.600 -0.155 0.000 1.049 8 K CA 1.099 57.254 56.287 -0.221 0.000 0.931 8 K CB -0.070 32.326 32.500 -0.173 0.000 0.714 8 K HN 0.018 nan 8.250 nan 0.000 0.440 9 A N 1.034 123.802 122.820 -0.087 0.000 1.902 9 A HA -0.152 4.169 4.320 0.001 0.000 0.217 9 A C 2.261 179.831 177.584 -0.024 0.000 1.181 9 A CA 1.972 53.981 52.037 -0.047 0.000 0.623 9 A CB -0.967 18.017 19.000 -0.027 0.000 0.818 9 A HN 0.230 nan 8.150 nan 0.000 0.443 10 T N 0.392 114.927 114.554 -0.032 0.000 2.684 10 T HA -0.133 4.217 4.350 0.001 0.000 0.267 10 T C 1.809 176.554 174.700 0.076 0.000 1.036 10 T CA 1.659 63.775 62.100 0.026 0.000 1.148 10 T CB -0.424 68.449 68.868 0.008 0.000 0.863 10 T HN 0.420 nan 8.240 nan 0.000 0.436 11 I N 0.848 121.334 120.570 -0.140 0.000 2.142 11 I HA -0.186 3.984 4.170 0.001 0.000 0.240 11 I C 2.737 178.902 176.117 0.081 0.000 1.078 11 I CA 1.240 62.373 61.300 -0.278 0.000 1.343 11 I CB -0.612 36.977 38.000 -0.685 0.000 1.046 11 I HN 0.253 nan 8.210 nan 0.000 0.405 12 T N 0.227 114.776 114.554 -0.008 0.000 2.777 12 T HA -0.154 4.197 4.350 0.001 0.000 0.266 12 T C 2.088 176.894 174.700 0.176 0.000 1.040 12 T CA 1.754 63.908 62.100 0.089 0.000 1.141 12 T CB -0.298 68.570 68.868 -0.002 0.000 0.868 12 T HN 0.537 nan 8.240 nan 0.000 0.444 13 S N 1.695 117.471 115.700 0.127 0.000 2.356 13 S HA -0.039 4.432 4.470 0.001 0.000 0.223 13 S C 2.037 176.715 174.600 0.131 0.000 1.032 13 S CA 0.779 59.045 58.200 0.110 0.000 1.005 13 S CB -0.783 62.454 63.200 0.062 0.000 0.867 13 S HN 0.273 nan 8.310 nan 0.000 0.449 14 L N 0.905 122.240 121.223 0.187 0.000 2.093 14 L HA 0.129 4.469 4.340 0.001 0.000 0.208 14 L C 2.346 179.328 176.870 0.187 0.000 1.085 14 L CA 1.503 56.379 54.840 0.060 0.000 0.755 14 L CB -0.733 41.405 42.059 0.131 0.000 0.904 14 L HN 0.584 nan 8.230 nan 0.000 0.435 15 W N 0.182 121.638 121.300 0.261 0.000 2.374 15 W HA -0.125 4.535 4.660 0.000 0.000 0.288 15 W C 1.789 178.396 176.519 0.147 0.000 1.218 15 W CA 1.128 58.614 57.345 0.235 0.000 1.245 15 W CB -0.245 29.402 29.460 0.311 0.000 1.126 15 W HN 0.367 nan 8.180 nan 0.000 0.545 16 G N 0.603 109.500 108.800 0.161 0.000 2.559 16 G HA2 -0.234 3.727 3.960 0.001 0.000 0.216 16 G HA3 -0.234 3.727 3.960 0.001 0.000 0.216 16 G C 1.378 176.271 174.900 -0.011 0.000 1.126 16 G CA 0.422 45.550 45.100 0.046 0.000 0.778 16 G HN 0.259 nan 8.290 nan 0.000 0.543 17 K N -0.189 120.233 120.400 0.036 0.000 2.358 17 K HA 0.246 4.566 4.320 0.001 0.000 0.197 17 K C -0.145 176.486 176.600 0.052 0.000 1.025 17 K CA -0.261 56.098 56.287 0.120 0.000 1.104 17 K CB 1.402 34.091 32.500 0.315 0.000 0.855 17 K HN 0.095 nan 8.250 nan 0.000 0.531 18 V N 2.572 122.374 119.914 -0.187 0.000 2.498 18 V HA 0.062 4.183 4.120 0.001 0.000 0.279 18 V C 0.064 175.869 176.094 -0.483 0.000 1.048 18 V CA -0.891 61.144 62.300 -0.442 0.000 0.967 18 V CB 1.031 32.364 31.823 -0.816 0.000 0.988 18 V HN 0.210 nan 8.190 nan 0.000 0.473 19 N N 4.342 122.777 118.700 -0.443 0.000 2.439 19 N HA 0.141 4.881 4.740 0.001 0.000 0.243 19 N C 0.719 176.052 175.510 -0.294 0.000 1.088 19 N CA -0.015 52.855 53.050 -0.301 0.000 0.940 19 N CB 1.562 39.907 38.487 -0.237 0.000 1.180 19 N HN 0.388 nan 8.380 nan 0.000 0.505 20 V N 3.543 123.303 119.914 -0.256 0.000 2.407 20 V HA -0.199 3.921 4.120 0.001 0.000 0.248 20 V C 1.595 177.631 176.094 -0.097 0.000 1.055 20 V CA 1.519 63.723 62.300 -0.161 0.000 1.049 20 V CB -0.437 31.357 31.823 -0.049 0.000 0.662 20 V HN 0.578 nan 8.190 nan 0.000 0.455 21 E N 0.235 120.383 120.200 -0.087 0.000 2.209 21 E HA -0.187 4.163 4.350 0.001 0.000 0.196 21 E C 1.816 178.374 176.600 -0.069 0.000 0.993 21 E CA 1.425 57.788 56.400 -0.061 0.000 0.819 21 E CB -0.244 29.424 29.700 -0.055 0.000 0.745 21 E HN 0.636 nan 8.360 nan 0.000 0.477 22 D N -0.764 119.574 120.400 -0.103 0.000 2.290 22 D HA 0.097 4.737 4.640 0.001 0.000 0.224 22 D C 1.839 178.075 176.300 -0.107 0.000 0.967 22 D CA 1.127 55.067 54.000 -0.100 0.000 0.893 22 D CB -0.320 40.406 40.800 -0.123 0.000 1.037 22 D HN 0.164 nan 8.370 nan 0.000 0.477 23 A N 1.281 124.007 122.820 -0.157 0.000 1.972 23 A HA -0.042 4.278 4.320 0.001 0.000 0.219 23 A C 2.255 179.804 177.584 -0.058 0.000 1.169 23 A CA 2.111 54.061 52.037 -0.145 0.000 0.635 23 A CB -1.069 17.800 19.000 -0.217 0.000 0.810 23 A HN 0.284 nan 8.150 nan 0.000 0.446 24 G N -0.348 108.433 108.800 -0.033 0.000 2.480 24 G HA2 -0.016 3.944 3.960 0.001 0.000 0.216 24 G HA3 -0.016 3.944 3.960 0.001 0.000 0.216 24 G C 1.565 176.470 174.900 0.009 0.000 1.200 24 G CA 1.220 46.327 45.100 0.011 0.000 0.782 24 G HN 0.709 nan 8.290 nan 0.000 0.554 25 G N 0.323 109.121 108.800 -0.004 0.000 2.432 25 G HA2 -0.076 3.885 3.960 0.001 0.000 0.219 25 G HA3 -0.076 3.885 3.960 0.001 0.000 0.219 25 G C 1.633 176.526 174.900 -0.011 0.000 1.135 25 G CA 1.066 46.166 45.100 -0.000 0.000 0.767 25 G HN 0.542 nan 8.290 nan 0.000 0.550 26 E N -0.170 120.013 120.200 -0.028 0.000 2.150 26 E HA -0.064 4.287 4.350 0.001 0.000 0.193 26 E C 2.661 179.246 176.600 -0.024 0.000 0.985 26 E CA 1.311 57.690 56.400 -0.035 0.000 0.814 26 E CB -0.042 29.624 29.700 -0.056 0.000 0.752 26 E HN 0.338 nan 8.360 nan 0.000 0.466 27 T N 1.297 115.845 114.554 -0.009 0.000 2.809 27 T HA -0.085 4.265 4.350 0.001 0.000 0.260 27 T C 1.801 176.515 174.700 0.023 0.000 1.039 27 T CA 0.560 62.669 62.100 0.015 0.000 1.141 27 T CB -0.165 68.728 68.868 0.042 0.000 0.869 27 T HN 0.028 nan 8.240 nan 0.000 0.437 28 L N 1.598 122.833 121.223 0.019 0.000 2.056 28 L HA 0.165 4.505 4.340 0.001 0.000 0.207 28 L C 2.496 179.343 176.870 -0.039 0.000 1.078 28 L CA 1.888 56.726 54.840 -0.004 0.000 0.749 28 L CB -1.167 40.892 42.059 -0.001 0.000 0.901 28 L HN 0.290 nan 8.230 nan 0.000 0.433 29 G N -0.899 107.883 108.800 -0.029 0.000 2.418 29 G HA2 -0.312 3.648 3.960 0.001 0.000 0.217 29 G HA3 -0.312 3.648 3.960 0.001 0.000 0.217 29 G C 1.815 176.690 174.900 -0.041 0.000 1.158 29 G CA 0.754 45.832 45.100 -0.037 0.000 0.771 29 G HN 0.416 nan 8.290 nan 0.000 0.545 30 R N -0.361 120.120 120.500 -0.031 0.000 2.081 30 R HA 0.009 4.349 4.340 0.001 0.000 0.235 30 R C 2.460 178.737 176.300 -0.039 0.000 1.131 30 R CA 1.315 57.390 56.100 -0.042 0.000 0.960 30 R CB -0.366 29.919 30.300 -0.025 0.000 0.856 30 R HN 0.363 nan 8.270 nan 0.000 0.436 31 L N 0.869 122.101 121.223 0.016 0.000 2.017 31 L HA -0.133 4.207 4.340 0.001 0.000 0.208 31 L C 1.944 178.815 176.870 0.002 0.000 1.073 31 L CA 1.654 56.546 54.840 0.086 0.000 0.745 31 L CB -0.265 41.850 42.059 0.093 0.000 0.894 31 L HN 0.229 nan 8.230 nan 0.000 0.432 32 L N -1.658 119.539 121.223 -0.043 0.000 2.083 32 L HA -0.180 4.160 4.340 0.001 0.000 0.209 32 L C 2.363 179.174 176.870 -0.098 0.000 1.083 32 L CA 0.883 55.685 54.840 -0.064 0.000 0.752 32 L CB -0.623 41.397 42.059 -0.066 0.000 0.899 32 L HN 0.157 nan 8.230 nan 0.000 0.433 33 V N -0.935 118.915 119.914 -0.106 0.000 2.302 33 V HA -0.178 3.943 4.120 0.001 0.000 0.243 33 V C 2.347 178.316 176.094 -0.209 0.000 1.036 33 V CA 1.260 63.486 62.300 -0.123 0.000 1.020 33 V CB 0.001 31.765 31.823 -0.099 0.000 0.657 33 V HN 0.158 nan 8.190 nan 0.000 0.453 34 V N -1.353 118.378 119.914 -0.306 0.000 2.427 34 V HA -0.151 3.969 4.120 0.001 0.000 0.248 34 V C 0.850 176.452 176.094 -0.820 0.000 1.051 34 V CA 1.443 63.399 62.300 -0.572 0.000 1.048 34 V CB -0.619 30.757 31.823 -0.744 0.000 0.666 34 V HN 0.634 nan 8.190 nan 0.000 0.456 35 Y N 0.247 120.270 120.300 -0.461 0.000 2.658 35 Y HA 0.364 4.914 4.550 0.000 0.000 0.362 35 Y C -1.475 173.764 175.900 -1.102 0.000 1.017 35 Y CA -2.883 54.539 58.100 -1.130 0.000 1.134 35 Y CB 0.290 38.126 38.460 -1.040 0.000 1.144 35 Y HN 0.133 nan 8.280 nan 0.000 0.655 36 P HA -0.222 nan 4.420 nan 0.000 0.218 36 P C 1.046 178.324 177.300 -0.036 0.000 1.146 36 P CA 1.801 64.803 63.100 -0.165 0.000 0.813 36 P CB -0.020 31.663 31.700 -0.027 0.000 0.778 37 W N 1.205 122.576 121.300 0.118 0.000 2.421 37 W HA -0.092 4.568 4.660 0.000 0.000 0.270 37 W C 1.747 178.341 176.519 0.124 0.000 1.233 37 W CA 1.532 58.931 57.345 0.089 0.000 1.226 37 W CB -2.521 26.984 29.460 0.075 0.000 1.121 37 W HN -0.041 nan 8.180 nan 0.000 0.579 38 T N -1.621 112.921 114.554 -0.019 0.000 3.072 38 T HA -0.136 4.215 4.350 0.001 0.000 0.266 38 T C 1.503 176.390 174.700 0.312 0.000 1.127 38 T CA 1.329 63.572 62.100 0.239 0.000 1.107 38 T CB -0.514 68.430 68.868 0.126 0.000 0.910 38 T HN 0.441 nan 8.240 nan 0.000 0.513 39 Q N 1.085 120.989 119.800 0.173 0.000 2.291 39 Q HA -0.099 4.241 4.340 0.001 0.000 0.206 39 Q C 2.547 178.619 176.000 0.120 0.000 0.976 39 Q CA 1.156 57.068 55.803 0.182 0.000 0.875 39 Q CB -0.282 28.510 28.738 0.090 0.000 0.927 39 Q HN 0.739 nan 8.270 nan 0.000 0.450 40 R N -0.248 120.262 120.500 0.016 0.000 2.237 40 R HA -0.098 4.242 4.340 0.001 0.000 0.219 40 R C 1.108 177.210 176.300 -0.331 0.000 1.080 40 R CA 1.123 57.128 56.100 -0.157 0.000 0.995 40 R CB -0.291 29.850 30.300 -0.266 0.000 0.875 40 R HN 0.210 nan 8.270 nan 0.000 0.462 41 F N -0.075 119.748 119.950 -0.211 0.000 2.710 41 F HA 0.150 4.677 4.527 0.000 0.000 0.298 41 F C 0.522 175.776 175.800 -0.910 0.000 1.137 41 F CA 0.425 58.084 58.000 -0.568 0.000 1.444 41 F CB 0.329 38.874 39.000 -0.758 0.000 1.111 41 F HN -0.088 nan 8.300 nan 0.000 0.580 42 F N -0.814 119.047 119.950 -0.149 0.000 2.855 42 F HA 0.206 4.733 4.527 0.000 0.000 0.317 42 F C 1.050 176.745 175.800 -0.175 0.000 1.169 42 F CA -0.784 56.960 58.000 -0.428 0.000 1.299 42 F CB -0.477 38.078 39.000 -0.741 0.000 0.962 42 F HN -0.191 nan 8.300 nan 0.000 0.506 43 D N 0.107 120.513 120.400 0.010 0.000 2.182 43 D HA -0.181 4.459 4.640 0.001 0.000 0.201 43 D C 2.316 178.703 176.300 0.144 0.000 0.986 43 D CA 1.810 55.850 54.000 0.066 0.000 0.847 43 D CB -0.103 40.703 40.800 0.010 0.000 0.942 43 D HN 0.302 nan 8.370 nan 0.000 0.467 44 S N -0.722 115.095 115.700 0.195 0.000 2.607 44 S HA -0.049 4.421 4.470 0.001 0.000 0.224 44 S C 1.359 176.195 174.600 0.394 0.000 0.969 44 S CA -0.101 58.253 58.200 0.257 0.000 0.927 44 S CB -0.415 62.925 63.200 0.233 0.000 0.772 44 S HN 0.008 nan 8.310 nan 0.000 0.533 45 F N 2.667 122.675 119.950 0.097 0.000 2.811 45 F HA 0.408 4.936 4.527 0.001 0.000 0.301 45 F C 1.903 177.734 175.800 0.051 0.000 1.151 45 F CA -0.424 57.626 58.000 0.083 0.000 1.412 45 F CB -0.472 38.590 39.000 0.105 0.000 1.113 45 F HN 0.495 nan 8.300 nan 0.000 0.579 46 G N 0.530 109.461 108.800 0.219 0.000 2.496 46 G HA2 -0.301 3.659 3.960 0.001 0.000 0.243 46 G HA3 -0.301 3.659 3.960 0.001 0.000 0.243 46 G C -0.190 174.775 174.900 0.108 0.000 1.176 46 G CA -0.327 44.844 45.100 0.119 0.000 0.940 46 G HN 0.295 nan 8.290 nan 0.000 0.573 47 N N 1.398 120.143 118.700 0.075 0.000 2.431 47 N HA 0.444 5.185 4.740 0.001 0.000 0.265 47 N C 0.746 176.294 175.510 0.063 0.000 1.184 47 N CA 0.139 53.224 53.050 0.059 0.000 0.943 47 N CB 0.120 38.630 38.487 0.038 0.000 1.080 47 N HN 0.563 nan 8.380 nan 0.000 0.477 48 L N 2.221 123.481 121.223 0.061 0.000 3.358 48 L HA 0.125 4.465 4.340 0.001 0.000 0.301 48 L C 1.402 178.293 176.870 0.033 0.000 1.276 48 L CA -0.091 54.781 54.840 0.052 0.000 1.028 48 L CB 0.123 42.223 42.059 0.068 0.000 1.421 48 L HN 0.520 nan 8.230 nan 0.000 0.604 49 S N -1.066 114.652 115.700 0.030 0.000 2.555 49 S HA 0.040 4.511 4.470 0.001 0.000 0.230 49 S C 0.742 175.350 174.600 0.013 0.000 0.978 49 S CA 0.317 58.530 58.200 0.022 0.000 0.934 49 S CB -0.142 63.071 63.200 0.021 0.000 0.766 49 S HN 0.452 nan 8.310 nan 0.000 0.533 50 S N -1.534 114.171 115.700 0.009 0.000 2.565 50 S HA 0.780 5.251 4.470 0.001 0.000 0.269 50 S C 0.646 175.242 174.600 -0.005 0.000 1.153 50 S CA -0.466 57.734 58.200 0.001 0.000 0.835 50 S CB 0.960 64.160 63.200 0.001 0.000 1.122 50 S HN 0.397 nan 8.310 nan 0.000 0.462 51 A N 2.003 124.815 122.820 -0.014 0.000 1.908 51 A HA -0.033 4.287 4.320 0.001 0.000 0.218 51 A C 2.333 179.907 177.584 -0.016 0.000 1.181 51 A CA 2.457 54.481 52.037 -0.021 0.000 0.627 51 A CB -1.630 17.353 19.000 -0.028 0.000 0.818 51 A HN 1.673 nan 8.150 nan 0.000 0.445 52 S N 0.158 115.850 115.700 -0.012 0.000 2.383 52 S HA 0.047 4.517 4.470 0.001 0.000 0.227 52 S C 2.090 176.688 174.600 -0.005 0.000 1.026 52 S CA 1.277 59.471 58.200 -0.010 0.000 0.981 52 S CB -0.696 62.499 63.200 -0.008 0.000 0.818 52 S HN 0.898 nan 8.310 nan 0.000 0.472 53 A N 1.960 124.780 122.820 0.000 0.000 1.902 53 A HA 0.119 4.440 4.320 0.001 0.000 0.217 53 A C 2.227 179.818 177.584 0.011 0.000 1.181 53 A CA 1.360 53.402 52.037 0.008 0.000 0.623 53 A CB -0.781 18.227 19.000 0.014 0.000 0.818 53 A HN 0.568 nan 8.150 nan 0.000 0.443 54 I N -0.602 119.972 120.570 0.007 0.000 2.202 54 I HA -0.228 3.943 4.170 0.001 0.000 0.242 54 I C 2.137 178.254 176.117 0.001 0.000 1.091 54 I CA 1.084 62.389 61.300 0.007 0.000 1.368 54 I CB -0.258 37.737 38.000 -0.008 0.000 1.058 54 I HN 0.245 nan 8.210 nan 0.000 0.410 55 M N 0.052 119.646 119.600 -0.009 0.000 2.630 55 M HA 0.039 4.520 4.480 0.001 0.000 0.254 55 M C 1.909 178.203 176.300 -0.010 0.000 1.092 55 M CA 0.872 56.163 55.300 -0.014 0.000 1.087 55 M CB -1.304 31.284 32.600 -0.021 0.000 1.453 55 M HN 0.261 nan 8.290 nan 0.000 0.509 56 G N -0.238 108.559 108.800 -0.006 0.000 3.044 56 G HA2 -0.037 3.924 3.960 0.001 0.000 0.223 56 G HA3 -0.037 3.924 3.960 0.001 0.000 0.223 56 G C 0.553 175.451 174.900 -0.003 0.000 1.123 56 G CA -0.277 44.820 45.100 -0.006 0.000 0.765 56 G HN 0.359 nan 8.290 nan 0.000 0.546 57 N N 1.785 120.488 118.700 0.005 0.000 2.431 57 N HA 0.098 4.838 4.740 0.001 0.000 0.265 57 N C -1.063 174.442 175.510 -0.009 0.000 1.184 57 N CA -1.393 51.663 53.050 0.009 0.000 0.943 57 N CB 2.152 40.663 38.487 0.040 0.000 1.080 57 N HN -0.007 nan 8.380 nan 0.000 0.477 58 P HA -0.119 nan 4.420 nan 0.000 0.218 58 P C 0.659 177.910 177.300 -0.081 0.000 1.149 58 P CA 1.262 64.336 63.100 -0.045 0.000 0.817 58 P CB 0.530 32.204 31.700 -0.044 0.000 0.785 59 K N -0.342 119.971 120.400 -0.146 0.000 2.103 59 K HA -0.011 4.309 4.320 0.001 0.000 0.204 59 K C 2.135 178.595 176.600 -0.234 0.000 1.052 59 K CA 0.782 56.861 56.287 -0.347 0.000 0.945 59 K CB -0.448 31.648 32.500 -0.673 0.000 0.722 59 K HN -0.031 nan 8.250 nan 0.000 0.443 60 V N 1.974 121.892 119.914 0.007 0.000 2.343 60 V HA -0.264 3.857 4.120 0.001 0.000 0.247 60 V C 2.337 178.486 176.094 0.091 0.000 1.051 60 V CA 1.705 64.096 62.300 0.152 0.000 1.036 60 V CB -0.366 31.513 31.823 0.095 0.000 0.654 60 V HN 0.322 nan 8.190 nan 0.000 0.451 61 K N 0.299 120.718 120.400 0.031 0.000 2.057 61 K HA -0.137 4.184 4.320 0.001 0.000 0.206 61 K C 2.177 178.791 176.600 0.023 0.000 1.050 61 K CA 1.481 57.778 56.287 0.017 0.000 0.935 61 K CB -0.291 32.206 32.500 -0.006 0.000 0.715 61 K HN 0.414 nan 8.250 nan 0.000 0.439 62 A N 0.222 123.049 122.820 0.011 0.000 1.930 62 A HA -0.191 4.129 4.320 0.001 0.000 0.217 62 A C 1.917 179.542 177.584 0.068 0.000 1.175 62 A CA 1.766 53.813 52.037 0.016 0.000 0.627 62 A CB -0.785 18.202 19.000 -0.021 0.000 0.815 62 A HN 0.551 nan 8.150 nan 0.000 0.443 63 H N -0.447 118.648 119.070 0.041 0.000 2.357 63 H HA 0.029 4.585 4.556 0.000 0.000 0.301 63 H C 2.196 177.605 175.328 0.134 0.000 1.082 63 H CA 1.764 57.903 56.048 0.151 0.000 1.342 63 H CB -0.519 29.464 29.762 0.368 0.000 1.389 63 H HN 0.338 nan 8.280 nan 0.000 0.511 64 G N 0.419 109.276 108.800 0.095 0.000 2.442 64 G HA2 -0.350 3.610 3.960 0.001 0.000 0.219 64 G HA3 -0.350 3.610 3.960 0.001 0.000 0.219 64 G C 1.702 176.604 174.900 0.004 0.000 1.141 64 G CA 0.930 46.050 45.100 0.033 0.000 0.763 64 G HN 0.450 nan 8.290 nan 0.000 0.554 65 K N 0.551 120.954 120.400 0.005 0.000 2.097 65 K HA -0.071 4.249 4.320 0.001 0.000 0.206 65 K C 2.466 179.074 176.600 0.013 0.000 1.049 65 K CA 1.280 57.576 56.287 0.015 0.000 0.933 65 K CB -0.145 32.360 32.500 0.009 0.000 0.717 65 K HN 0.246 nan 8.250 nan 0.000 0.442 66 K N 0.188 120.562 120.400 -0.044 0.000 2.026 66 K HA -0.125 4.196 4.320 0.001 0.000 0.208 66 K C 2.037 178.617 176.600 -0.033 0.000 1.048 66 K CA 1.631 57.887 56.287 -0.052 0.000 0.929 66 K CB -0.186 32.245 32.500 -0.114 0.000 0.713 66 K HN -0.027 nan 8.250 nan 0.000 0.439 67 V N 1.584 121.442 119.914 -0.093 0.000 2.252 67 V HA -0.258 3.863 4.120 0.001 0.000 0.249 67 V C 2.197 178.352 176.094 0.101 0.000 1.056 67 V CA 1.696 64.004 62.300 0.012 0.000 1.022 67 V CB -0.437 31.401 31.823 0.024 0.000 0.641 67 V HN 0.198 nan 8.190 nan 0.000 0.445 68 L N -0.295 121.010 121.223 0.138 0.000 2.217 68 L HA -0.080 4.260 4.340 0.001 0.000 0.211 68 L C 2.480 179.539 176.870 0.314 0.000 1.107 68 L CA 1.914 56.916 54.840 0.271 0.000 0.783 68 L CB -1.032 41.222 42.059 0.324 0.000 0.919 68 L HN 0.332 nan 8.230 nan 0.000 0.442 69 T N -2.230 112.440 114.554 0.194 0.000 2.904 69 T HA -0.139 4.211 4.350 0.001 0.000 0.267 69 T C 2.159 176.928 174.700 0.116 0.000 1.059 69 T CA 1.361 63.567 62.100 0.176 0.000 1.137 69 T CB -0.056 68.874 68.868 0.104 0.000 0.879 69 T HN 0.296 nan 8.240 nan 0.000 0.467 70 S N 0.965 116.719 115.700 0.090 0.000 2.368 70 S HA -0.043 4.427 4.470 0.001 0.000 0.224 70 S C 1.958 176.577 174.600 0.031 0.000 1.029 70 S CA 0.714 58.948 58.200 0.055 0.000 0.988 70 S CB -0.385 62.889 63.200 0.122 0.000 0.838 70 S HN 0.322 nan 8.310 nan 0.000 0.462 71 L N 1.656 122.918 121.223 0.065 0.000 2.141 71 L HA 0.190 4.530 4.340 0.001 0.000 0.209 71 L C 2.239 178.925 176.870 -0.308 0.000 1.094 71 L CA 1.969 56.785 54.840 -0.040 0.000 0.763 71 L CB -1.239 40.764 42.059 -0.093 0.000 0.908 71 L HN 0.366 nan 8.230 nan 0.000 0.437 72 G N -1.060 107.614 108.800 -0.211 0.000 2.418 72 G HA2 -0.353 3.608 3.960 0.001 0.000 0.217 72 G HA3 -0.353 3.608 3.960 0.001 0.000 0.217 72 G C 1.310 176.127 174.900 -0.138 0.000 1.158 72 G CA 0.886 45.850 45.100 -0.227 0.000 0.771 72 G HN 0.504 nan 8.290 nan 0.000 0.545 73 D N 0.547 120.910 120.400 -0.062 0.000 2.144 73 D HA 0.057 4.697 4.640 0.001 0.000 0.200 73 D C 2.656 178.920 176.300 -0.059 0.000 0.978 73 D CA 1.309 55.285 54.000 -0.041 0.000 0.833 73 D CB -0.264 40.517 40.800 -0.033 0.000 0.961 73 D HN 0.229 nan 8.370 nan 0.000 0.470 74 A N 0.145 122.861 122.820 -0.173 0.000 1.972 74 A HA -0.097 4.224 4.320 0.001 0.000 0.219 74 A C 2.255 179.742 177.584 -0.162 0.000 1.169 74 A CA 0.834 52.751 52.037 -0.201 0.000 0.635 74 A CB -0.765 18.087 19.000 -0.247 0.000 0.810 74 A HN 0.418 nan 8.150 nan 0.000 0.446 75 I N -0.797 119.614 120.570 -0.266 0.000 2.916 75 I HA -0.174 3.997 4.170 0.001 0.000 0.267 75 I C 1.610 177.553 176.117 -0.290 0.000 1.263 75 I CA 1.002 62.103 61.300 -0.330 0.000 1.471 75 I CB -0.099 37.637 38.000 -0.441 0.000 1.089 75 I HN 0.284 nan 8.210 nan 0.000 0.468 76 K N -0.167 120.061 120.400 -0.286 0.000 2.444 76 K HA 0.054 4.374 4.320 0.001 0.000 0.193 76 K C 0.257 176.454 176.600 -0.671 0.000 1.024 76 K CA 0.517 56.543 56.287 -0.434 0.000 1.077 76 K CB 0.175 32.404 32.500 -0.451 0.000 0.833 76 K HN 0.395 nan 8.250 nan 0.000 0.517 77 H N 0.079 119.046 119.070 -0.172 0.000 2.767 77 H HA 0.142 4.698 4.556 0.000 0.000 0.235 77 H C 0.959 176.203 175.328 -0.140 0.000 1.256 77 H CA -0.160 55.803 56.048 -0.142 0.000 0.957 77 H CB 0.292 29.963 29.762 -0.151 0.000 2.117 77 H HN 0.028 nan 8.280 nan 0.000 0.602 78 L N -0.091 121.033 121.223 -0.165 0.000 2.261 78 L HA -0.137 4.203 4.340 0.001 0.000 0.216 78 L C 0.831 177.682 176.870 -0.033 0.000 1.114 78 L CA 1.307 56.000 54.840 -0.246 0.000 0.777 78 L CB 0.065 41.766 42.059 -0.596 0.000 0.910 78 L HN 0.084 nan 8.230 nan 0.000 0.440 79 D N -1.021 119.397 120.400 0.029 0.000 2.463 79 D HA 0.060 4.700 4.640 0.001 0.000 0.224 79 D C -0.127 176.232 176.300 0.098 0.000 1.174 79 D CA 0.393 54.463 54.000 0.117 0.000 0.829 79 D CB 0.366 41.210 40.800 0.072 0.000 0.993 79 D HN 0.108 nan 8.370 nan 0.000 0.497 80 D N 0.141 120.594 120.400 0.089 0.000 3.060 80 D HA 0.141 4.781 4.640 0.001 0.000 0.326 80 D C 1.218 177.552 176.300 0.057 0.000 1.253 80 D CA -0.148 53.893 54.000 0.068 0.000 0.737 80 D CB 0.071 40.902 40.800 0.051 0.000 1.260 80 D HN -0.055 nan 8.370 nan 0.000 0.542 81 L N 0.212 121.498 121.223 0.105 0.000 2.156 81 L HA 0.016 4.356 4.340 0.001 0.000 0.208 81 L C 2.384 179.356 176.870 0.171 0.000 1.095 81 L CA 0.748 55.676 54.840 0.148 0.000 0.770 81 L CB -0.080 42.126 42.059 0.245 0.000 0.914 81 L HN 0.162 nan 8.230 nan 0.000 0.439 82 K N 0.503 120.972 120.400 0.115 0.000 2.097 82 K HA -0.144 4.177 4.320 0.001 0.000 0.206 82 K C 2.020 178.651 176.600 0.053 0.000 1.049 82 K CA 1.442 57.784 56.287 0.091 0.000 0.933 82 K CB -0.236 32.300 32.500 0.060 0.000 0.717 82 K HN 0.298 nan 8.250 nan 0.000 0.442 83 G N -0.134 108.670 108.800 0.008 0.000 2.408 83 G HA2 -0.190 3.770 3.960 0.001 0.000 0.217 83 G HA3 -0.190 3.770 3.960 0.001 0.000 0.217 83 G C 1.355 176.196 174.900 -0.099 0.000 1.150 83 G CA 1.200 46.278 45.100 -0.037 0.000 0.776 83 G HN 0.341 nan 8.290 nan 0.000 0.542 84 T N 0.693 115.153 114.554 -0.156 0.000 2.788 84 T HA -0.052 4.298 4.350 0.001 0.000 0.268 84 T C 1.568 176.055 174.700 -0.355 0.000 1.044 84 T CA 0.745 62.638 62.100 -0.345 0.000 1.139 84 T CB -0.226 68.346 68.868 -0.494 0.000 0.867 84 T HN 0.216 nan 8.240 nan 0.000 0.454 85 F N 0.665 120.548 119.950 -0.112 0.000 2.664 85 F HA 0.536 5.064 4.527 0.001 0.000 0.303 85 F C 2.030 177.767 175.800 -0.105 0.000 1.092 85 F CA -0.957 56.972 58.000 -0.117 0.000 1.305 85 F CB -0.498 38.412 39.000 -0.150 0.000 1.054 85 F HN 0.077 nan 8.300 nan 0.000 0.565 86 A N -0.012 122.842 122.820 0.056 0.000 1.892 86 A HA -0.318 4.003 4.320 0.001 0.000 0.218 86 A C 2.242 179.836 177.584 0.017 0.000 1.188 86 A CA 2.270 54.318 52.037 0.019 0.000 0.631 86 A CB -0.793 18.201 19.000 -0.009 0.000 0.822 86 A HN 0.459 nan 8.150 nan 0.000 0.447 87 Q N -0.671 119.137 119.800 0.013 0.000 2.124 87 Q HA -0.064 4.276 4.340 0.001 0.000 0.202 87 Q C 1.877 177.914 176.000 0.061 0.000 0.977 87 Q CA 1.360 57.175 55.803 0.020 0.000 0.850 87 Q CB -0.183 28.558 28.738 0.004 0.000 0.901 87 Q HN 0.687 nan 8.270 nan 0.000 0.429 88 L N 0.005 121.298 121.223 0.116 0.000 2.395 88 L HA -0.044 4.296 4.340 0.001 0.000 0.218 88 L C 2.472 179.465 176.870 0.205 0.000 1.130 88 L CA 0.493 55.466 54.840 0.221 0.000 0.826 88 L CB -0.193 42.034 42.059 0.280 0.000 0.941 88 L HN 0.235 nan 8.230 nan 0.000 0.451 89 S N 0.095 115.822 115.700 0.046 0.000 2.371 89 S HA -0.166 4.304 4.470 0.001 0.000 0.224 89 S C 1.785 176.362 174.600 -0.038 0.000 1.029 89 S CA 1.183 59.348 58.200 -0.058 0.000 0.978 89 S CB 0.028 63.171 63.200 -0.095 0.000 0.833 89 S HN 0.433 nan 8.310 nan 0.000 0.466 90 E N 0.449 120.636 120.200 -0.022 0.000 2.085 90 E HA -0.173 4.178 4.350 0.001 0.000 0.194 90 E C 2.067 178.647 176.600 -0.034 0.000 0.994 90 E CA 1.332 57.707 56.400 -0.043 0.000 0.801 90 E CB -0.287 29.396 29.700 -0.027 0.000 0.743 90 E HN 0.419 nan 8.360 nan 0.000 0.453 91 L N 0.489 121.722 121.223 0.017 0.000 1.994 91 L HA -0.184 4.156 4.340 0.001 0.000 0.208 91 L C 1.990 178.822 176.870 -0.064 0.000 1.071 91 L CA 2.020 56.844 54.840 -0.027 0.000 0.745 91 L CB -0.329 41.715 42.059 -0.025 0.000 0.892 91 L HN 0.067 nan 8.230 nan 0.000 0.431 92 H N -1.955 117.111 119.070 -0.006 0.000 2.428 92 H HA -0.047 4.510 4.556 0.001 0.000 0.296 92 H C 2.157 177.497 175.328 0.020 0.000 1.062 92 H CA 1.660 57.743 56.048 0.058 0.000 1.350 92 H CB -0.349 29.541 29.762 0.212 0.000 1.403 92 H HN 0.415 nan 8.280 nan 0.000 0.533 93 C N -0.231 119.061 119.300 -0.015 0.000 2.602 93 C HA -0.008 4.452 4.460 0.001 0.000 0.282 93 C C 2.272 177.137 174.990 -0.209 0.000 1.313 93 C CA 0.339 59.119 59.018 -0.397 0.000 1.699 93 C CB -0.060 27.103 27.740 -0.961 0.000 2.124 93 C HN 0.587 nan 8.230 nan 0.000 0.509 94 D N 0.656 120.942 120.400 -0.191 0.000 2.149 94 D HA -0.102 4.538 4.640 0.001 0.000 0.201 94 D C 2.075 178.231 176.300 -0.240 0.000 0.972 94 D CA 1.134 55.042 54.000 -0.154 0.000 0.835 94 D CB -0.260 40.478 40.800 -0.103 0.000 0.966 94 D HN 0.534 nan 8.370 nan 0.000 0.476 95 K N 0.319 120.609 120.400 -0.182 0.000 2.190 95 K HA 0.100 4.420 4.320 0.001 0.000 0.202 95 K C 2.016 178.508 176.600 -0.179 0.000 1.045 95 K CA 0.126 56.306 56.287 -0.179 0.000 0.976 95 K CB 0.281 32.717 32.500 -0.108 0.000 0.849 95 K HN 0.008 nan 8.250 nan 0.000 0.468 96 L N 0.141 121.302 121.223 -0.102 0.000 2.529 96 L HA 0.099 4.439 4.340 0.001 0.000 0.223 96 L C -0.137 176.860 176.870 0.211 0.000 1.113 96 L CA -0.062 54.785 54.840 0.011 0.000 0.861 96 L CB -0.144 41.893 42.059 -0.037 0.000 1.012 96 L HN 0.331 nan 8.230 nan 0.000 0.461 97 H N -0.441 118.737 119.070 0.179 0.000 2.713 97 H HA -0.112 4.445 4.556 0.001 0.000 0.311 97 H C -0.083 175.450 175.328 0.341 0.000 1.175 97 H CA 0.092 56.309 56.048 0.281 0.000 1.143 97 H CB -1.993 27.892 29.762 0.205 0.000 1.434 97 H HN -0.003 nan 8.280 nan 0.000 0.418 98 V N 1.141 121.253 119.914 0.330 0.000 2.572 98 V HA -0.034 4.086 4.120 0.001 0.000 0.291 98 V C 1.288 177.384 176.094 0.004 0.000 1.039 98 V CA -0.132 62.137 62.300 -0.052 0.000 1.055 98 V CB 1.268 32.896 31.823 -0.325 0.000 0.969 98 V HN 0.333 nan 8.190 nan 0.000 0.482 99 D N 6.963 127.331 120.400 -0.053 0.000 2.401 99 D HA 0.087 4.728 4.640 0.001 0.000 0.254 99 D C -1.491 174.595 176.300 -0.355 0.000 1.192 99 D CA -1.722 52.189 54.000 -0.148 0.000 0.885 99 D CB 1.741 42.524 40.800 -0.030 0.000 1.147 99 D HN 0.242 nan 8.370 nan 0.000 0.478 100 P HA -0.163 nan 4.420 nan 0.000 0.218 100 P C 0.974 178.174 177.300 -0.166 0.000 1.146 100 P CA 0.929 63.910 63.100 -0.198 0.000 0.813 100 P CB 0.337 32.085 31.700 0.079 0.000 0.778 101 E N -0.241 119.882 120.200 -0.129 0.000 2.153 101 E HA -0.161 4.189 4.350 0.001 0.000 0.194 101 E C 1.650 178.199 176.600 -0.084 0.000 0.988 101 E CA 1.199 57.563 56.400 -0.059 0.000 0.811 101 E CB -0.909 28.765 29.700 -0.044 0.000 0.746 101 E HN 0.127 nan 8.360 nan 0.000 0.466 102 N N -0.369 118.222 118.700 -0.181 0.000 2.396 102 N HA -0.099 4.642 4.740 0.001 0.000 0.180 102 N C 1.129 176.572 175.510 -0.112 0.000 1.028 102 N CA 0.627 53.591 53.050 -0.144 0.000 0.893 102 N CB -0.218 38.161 38.487 -0.180 0.000 0.967 102 N HN 0.216 nan 8.380 nan 0.000 0.440 103 F N 1.634 121.570 119.950 -0.022 0.000 2.186 103 F HA -0.009 4.518 4.527 0.000 0.000 0.299 103 F C 2.349 178.128 175.800 -0.036 0.000 1.090 103 F CA 0.626 58.591 58.000 -0.058 0.000 1.307 103 F CB -0.515 38.429 39.000 -0.093 0.000 1.019 103 F HN 0.031 nan 8.300 nan 0.000 0.489 104 K N 0.254 120.743 120.400 0.149 0.000 2.062 104 K HA -0.146 4.175 4.320 0.001 0.000 0.205 104 K C 2.133 178.758 176.600 0.041 0.000 1.051 104 K CA 0.843 57.184 56.287 0.091 0.000 0.941 104 K CB -0.368 32.168 32.500 0.060 0.000 0.719 104 K HN 0.154 nan 8.250 nan 0.000 0.440 105 L N 1.478 122.686 121.223 -0.025 0.000 2.012 105 L HA -0.159 4.182 4.340 0.001 0.000 0.210 105 L C 2.223 179.072 176.870 -0.035 0.000 1.073 105 L CA 1.297 56.052 54.840 -0.143 0.000 0.748 105 L CB -0.631 41.245 42.059 -0.305 0.000 0.891 105 L HN 0.277 nan 8.230 nan 0.000 0.431 106 L N -0.754 120.490 121.223 0.034 0.000 2.093 106 L HA 0.022 4.362 4.340 0.001 0.000 0.208 106 L C 2.262 179.197 176.870 0.109 0.000 1.085 106 L CA 1.977 56.872 54.840 0.091 0.000 0.755 106 L CB -1.325 40.809 42.059 0.126 0.000 0.904 106 L HN 0.259 nan 8.230 nan 0.000 0.435 107 G N -0.829 108.037 108.800 0.111 0.000 2.422 107 G HA2 -0.252 3.709 3.960 0.001 0.000 0.218 107 G HA3 -0.252 3.709 3.960 0.001 0.000 0.218 107 G C 1.411 176.401 174.900 0.151 0.000 1.140 107 G CA 0.568 45.751 45.100 0.138 0.000 0.775 107 G HN 0.439 nan 8.290 nan 0.000 0.545 108 N N 0.330 119.108 118.700 0.129 0.000 2.309 108 N HA -0.064 4.676 4.740 0.001 0.000 0.182 108 N C 2.181 177.780 175.510 0.148 0.000 1.018 108 N CA 0.626 53.762 53.050 0.143 0.000 0.876 108 N CB 0.058 38.620 38.487 0.125 0.000 0.972 108 N HN 0.196 nan 8.380 nan 0.000 0.434 109 V N 1.083 121.084 119.914 0.146 0.000 2.591 109 V HA -0.099 4.021 4.120 0.001 0.000 0.249 109 V C 2.233 178.374 176.094 0.079 0.000 1.053 109 V CA 0.638 63.020 62.300 0.137 0.000 1.068 109 V CB -0.288 31.627 31.823 0.153 0.000 0.689 109 V HN 0.164 nan 8.190 nan 0.000 0.462 110 L N -0.065 121.213 121.223 0.092 0.000 2.093 110 L HA -0.072 4.268 4.340 0.001 0.000 0.208 110 L C 2.327 179.200 176.870 0.005 0.000 1.085 110 L CA 1.787 56.664 54.840 0.063 0.000 0.755 110 L CB -0.467 41.670 42.059 0.130 0.000 0.904 110 L HN 0.111 nan 8.230 nan 0.000 0.435 111 V N -0.444 119.510 119.914 0.067 0.000 2.332 111 V HA -0.320 3.800 4.120 0.001 0.000 0.248 111 V C 2.475 178.502 176.094 -0.112 0.000 1.055 111 V CA 2.281 64.612 62.300 0.052 0.000 1.038 111 V CB -1.030 30.936 31.823 0.239 0.000 0.651 111 V HN 0.571 nan 8.190 nan 0.000 0.450 112 T N -0.226 114.309 114.554 -0.030 0.000 2.746 112 T HA -0.158 4.192 4.350 0.001 0.000 0.267 112 T C 1.930 176.551 174.700 -0.131 0.000 1.039 112 T CA 1.612 63.678 62.100 -0.056 0.000 1.142 112 T CB -0.237 68.636 68.868 0.008 0.000 0.866 112 T HN 0.299 nan 8.240 nan 0.000 0.444 113 V N 1.489 121.333 119.914 -0.117 0.000 2.407 113 V HA -0.098 4.023 4.120 0.001 0.000 0.248 113 V C 2.459 178.424 176.094 -0.214 0.000 1.055 113 V CA 1.360 63.578 62.300 -0.137 0.000 1.049 113 V CB -0.675 31.088 31.823 -0.099 0.000 0.662 113 V HN 0.440 nan 8.190 nan 0.000 0.455 114 L N -0.003 121.030 121.223 -0.317 0.000 2.056 114 L HA -0.133 4.207 4.340 0.001 0.000 0.207 114 L C 2.737 179.297 176.870 -0.516 0.000 1.078 114 L CA 1.491 56.102 54.840 -0.381 0.000 0.749 114 L CB -0.787 40.872 42.059 -0.666 0.000 0.901 114 L HN 0.359 nan 8.230 nan 0.000 0.433 115 A N 0.334 122.692 122.820 -0.770 0.000 1.902 115 A HA -0.181 4.140 4.320 0.001 0.000 0.217 115 A C 2.212 179.686 177.584 -0.184 0.000 1.181 115 A CA 1.494 53.226 52.037 -0.508 0.000 0.623 115 A CB -0.615 18.233 19.000 -0.252 0.000 0.818 115 A HN 0.344 nan 8.150 nan 0.000 0.443 116 I N -1.658 118.809 120.570 -0.171 0.000 2.179 116 I HA -0.256 3.914 4.170 0.001 0.000 0.242 116 I C 2.517 178.539 176.117 -0.159 0.000 1.088 116 I CA 1.900 63.128 61.300 -0.120 0.000 1.357 116 I CB -0.418 37.521 38.000 -0.101 0.000 1.051 116 I HN 0.518 nan 8.210 nan 0.000 0.409 117 H N 0.011 118.892 119.070 -0.315 0.000 2.428 117 H HA -0.089 4.467 4.556 0.000 0.000 0.296 117 H C 1.497 176.477 175.328 -0.579 0.000 1.062 117 H CA 1.752 57.494 56.048 -0.510 0.000 1.350 117 H CB 0.186 29.484 29.762 -0.773 0.000 1.403 117 H HN 0.202 nan 8.280 nan 0.000 0.533 118 F N -0.848 119.056 119.950 -0.078 0.000 2.720 118 F HA 0.267 4.794 4.527 0.000 0.000 0.301 118 F C 1.938 177.731 175.800 -0.011 0.000 1.103 118 F CA 0.514 58.491 58.000 -0.038 0.000 1.291 118 F CB 0.159 39.188 39.000 0.048 0.000 1.086 118 F HN 0.374 nan 8.300 nan 0.000 0.592 119 G N 1.180 110.051 108.800 0.117 0.000 2.634 119 G HA2 -0.491 3.469 3.960 0.001 0.000 0.309 119 G HA3 -0.491 3.469 3.960 0.001 0.000 0.309 119 G C 1.297 176.300 174.900 0.172 0.000 1.265 119 G CA 0.761 45.921 45.100 0.100 0.000 0.998 119 G HN 0.315 nan 8.290 nan 0.000 0.551 120 K N 0.607 121.079 120.400 0.121 0.000 2.218 120 K HA -0.163 4.157 4.320 0.001 0.000 0.205 120 K C 2.376 179.059 176.600 0.138 0.000 1.046 120 K CA 2.208 58.565 56.287 0.116 0.000 0.933 120 K CB -0.235 32.310 32.500 0.074 0.000 0.728 120 K HN 0.596 nan 8.250 nan 0.000 0.454 121 E N -0.479 119.821 120.200 0.167 0.000 2.265 121 E HA -0.176 4.174 4.350 0.001 0.000 0.196 121 E C -0.203 176.503 176.600 0.176 0.000 0.996 121 E CA 0.328 56.817 56.400 0.149 0.000 0.832 121 E CB 0.011 29.810 29.700 0.166 0.000 0.756 121 E HN 0.214 nan 8.360 nan 0.000 0.491 122 F N 2.597 122.586 119.950 0.064 0.000 2.626 122 F HA 0.093 4.620 4.527 0.001 0.000 0.353 122 F C 0.290 176.125 175.800 0.058 0.000 1.230 122 F CA -0.347 57.682 58.000 0.049 0.000 1.298 122 F CB -0.449 38.600 39.000 0.082 0.000 1.670 122 F HN -0.168 nan 8.300 nan 0.000 0.633 123 T N 1.636 116.151 114.554 -0.064 0.000 2.726 123 T HA 0.188 4.538 4.350 0.001 0.000 0.294 123 T C -1.593 173.011 174.700 -0.161 0.000 1.013 123 T CA -1.269 60.792 62.100 -0.065 0.000 0.996 123 T CB 0.795 69.641 68.868 -0.037 0.000 1.016 123 T HN 0.166 nan 8.240 nan 0.000 0.529 124 P HA -0.023 nan 4.420 nan 0.000 0.216 124 P C 1.466 178.707 177.300 -0.098 0.000 1.153 124 P CA 1.059 64.111 63.100 -0.079 0.000 0.848 124 P CB 0.055 31.739 31.700 -0.027 0.000 0.787 125 E N -0.860 119.295 120.200 -0.075 0.000 2.106 125 E HA -0.094 4.256 4.350 0.001 0.000 0.192 125 E C 1.924 178.476 176.600 -0.079 0.000 0.984 125 E CA 0.797 57.161 56.400 -0.060 0.000 0.806 125 E CB -0.470 29.209 29.700 -0.034 0.000 0.750 125 E HN 0.024 nan 8.360 nan 0.000 0.458 126 V N 1.349 121.187 119.914 -0.127 0.000 2.358 126 V HA -0.286 3.834 4.120 0.001 0.000 0.246 126 V C 2.482 178.457 176.094 -0.198 0.000 1.047 126 V CA 1.989 64.221 62.300 -0.113 0.000 1.035 126 V CB -0.421 31.310 31.823 -0.153 0.000 0.658 126 V HN 0.301 nan 8.190 nan 0.000 0.452 127 Q N 0.040 119.530 119.800 -0.517 0.000 2.084 127 Q HA -0.209 4.132 4.340 0.001 0.000 0.202 127 Q C 2.248 178.227 176.000 -0.035 0.000 0.978 127 Q CA 1.984 57.509 55.803 -0.463 0.000 0.844 127 Q CB -0.304 28.175 28.738 -0.431 0.000 0.898 127 Q HN 0.613 nan 8.270 nan 0.000 0.426 128 A N 0.169 122.962 122.820 -0.044 0.000 1.908 128 A HA -0.193 4.127 4.320 0.001 0.000 0.218 128 A C 2.252 179.853 177.584 0.028 0.000 1.181 128 A CA 1.921 53.963 52.037 0.008 0.000 0.627 128 A CB -0.703 18.289 19.000 -0.013 0.000 0.818 128 A HN 0.452 nan 8.150 nan 0.000 0.445 129 S N -1.906 113.801 115.700 0.012 0.000 2.383 129 S HA -0.159 4.312 4.470 0.001 0.000 0.227 129 S C 1.479 176.037 174.600 -0.070 0.000 1.026 129 S CA 1.199 59.378 58.200 -0.035 0.000 0.981 129 S CB -0.410 62.734 63.200 -0.093 0.000 0.818 129 S HN 0.792 nan 8.310 nan 0.000 0.472 130 W N 1.549 122.894 121.300 0.074 0.000 2.584 130 W HA 0.095 4.755 4.660 0.000 0.000 0.264 130 W C 2.523 179.131 176.519 0.149 0.000 1.264 130 W CA 0.212 57.647 57.345 0.150 0.000 1.306 130 W CB -0.199 29.417 29.460 0.259 0.000 1.110 130 W HN 0.239 nan 8.180 nan 0.000 0.606 131 Q N 0.927 120.896 119.800 0.281 0.000 2.123 131 Q HA -0.154 4.186 4.340 0.001 0.000 0.199 131 Q C 2.072 178.146 176.000 0.122 0.000 0.966 131 Q CA 1.610 57.533 55.803 0.199 0.000 0.845 131 Q CB -0.263 28.560 28.738 0.142 0.000 0.907 131 Q HN 0.206 nan 8.270 nan 0.000 0.439 132 K N -0.894 119.550 120.400 0.073 0.000 2.103 132 K HA -0.131 4.190 4.320 0.001 0.000 0.204 132 K C 1.905 178.551 176.600 0.077 0.000 1.052 132 K CA 1.239 57.522 56.287 -0.007 0.000 0.945 132 K CB -0.075 32.369 32.500 -0.093 0.000 0.722 132 K HN 0.216 nan 8.250 nan 0.000 0.443 133 M N 0.540 120.241 119.600 0.167 0.000 2.099 133 M HA -0.102 4.378 4.480 0.001 0.000 0.262 133 M C 1.694 178.082 176.300 0.147 0.000 1.067 133 M CA 1.442 56.853 55.300 0.185 0.000 1.124 133 M CB -0.203 32.301 32.600 -0.160 0.000 1.353 133 M HN -0.031 nan 8.290 nan 0.000 0.410 134 V N 0.165 120.186 119.914 0.178 0.000 2.332 134 V HA -0.315 3.805 4.120 0.001 0.000 0.248 134 V C 2.220 178.367 176.094 0.088 0.000 1.055 134 V CA 2.373 64.762 62.300 0.148 0.000 1.038 134 V CB -1.311 30.625 31.823 0.188 0.000 0.651 134 V HN 0.601 nan 8.190 nan 0.000 0.450 135 T N 0.124 114.725 114.554 0.078 0.000 2.788 135 T HA -0.130 4.221 4.350 0.001 0.000 0.268 135 T C 2.014 176.729 174.700 0.025 0.000 1.044 135 T CA 1.504 63.630 62.100 0.043 0.000 1.139 135 T CB -0.366 68.514 68.868 0.020 0.000 0.867 135 T HN 0.584 nan 8.240 nan 0.000 0.454 136 A N 0.886 123.729 122.820 0.038 0.000 1.898 136 A HA 0.015 4.335 4.320 0.001 0.000 0.216 136 A C 2.568 180.163 177.584 0.019 0.000 1.181 136 A CA 1.043 53.111 52.037 0.051 0.000 0.620 136 A CB -0.877 18.230 19.000 0.180 0.000 0.819 136 A HN 0.346 nan 8.150 nan 0.000 0.442 137 V N -0.071 119.832 119.914 -0.020 0.000 2.358 137 V HA -0.228 3.893 4.120 0.001 0.000 0.246 137 V C 3.062 178.946 176.094 -0.351 0.000 1.047 137 V CA 1.846 64.008 62.300 -0.231 0.000 1.035 137 V CB -1.214 30.490 31.823 -0.198 0.000 0.658 137 V HN 0.604 nan 8.190 nan 0.000 0.452 138 A N -0.540 122.188 122.820 -0.153 0.000 1.883 138 A HA -0.270 4.051 4.320 0.001 0.000 0.217 138 A C 2.579 180.134 177.584 -0.047 0.000 1.186 138 A CA 2.428 54.428 52.037 -0.061 0.000 0.624 138 A CB -0.918 18.142 19.000 0.100 0.000 0.822 138 A HN 0.490 nan 8.150 nan 0.000 0.444 139 S N -0.514 115.185 115.700 -0.002 0.000 2.368 139 S HA -0.055 4.415 4.470 0.001 0.000 0.225 139 S C 2.171 176.770 174.600 -0.002 0.000 1.030 139 S CA 1.656 59.890 58.200 0.057 0.000 0.999 139 S CB -0.501 62.731 63.200 0.053 0.000 0.844 139 S HN 0.849 nan 8.310 nan 0.000 0.459 140 A N 1.115 123.882 122.820 -0.088 0.000 1.933 140 A HA 0.094 4.414 4.320 0.001 0.000 0.218 140 A C 2.202 179.649 177.584 -0.228 0.000 1.175 140 A CA 1.322 53.304 52.037 -0.091 0.000 0.628 140 A CB -0.686 18.318 19.000 0.006 0.000 0.814 140 A HN 0.580 nan 8.150 nan 0.000 0.444 141 L N 0.256 121.154 121.223 -0.541 0.000 2.156 141 L HA -0.088 4.252 4.340 0.001 0.000 0.208 141 L C 2.444 179.030 176.870 -0.474 0.000 1.095 141 L CA 1.345 55.711 54.840 -0.790 0.000 0.770 141 L CB -0.212 40.882 42.059 -1.609 0.000 0.914 141 L HN 0.551 nan 8.230 nan 0.000 0.439 142 S N -2.297 113.295 115.700 -0.180 0.000 2.631 142 S HA -0.029 4.441 4.470 0.001 0.000 0.217 142 S C 1.877 176.378 174.600 -0.165 0.000 0.958 142 S CA 0.409 58.662 58.200 0.088 0.000 0.920 142 S CB 0.275 63.681 63.200 0.343 0.000 0.776 142 S HN 0.267 nan 8.310 nan 0.000 0.517 143 S N 2.407 118.045 115.700 -0.103 0.000 2.383 143 S HA -0.122 4.349 4.470 0.001 0.000 0.229 143 S C 2.060 176.611 174.600 -0.082 0.000 1.030 143 S CA 0.768 58.946 58.200 -0.036 0.000 1.002 143 S CB -0.357 62.837 63.200 -0.010 0.000 0.829 143 S HN 0.489 nan 8.310 nan 0.000 0.467 144 R N -0.267 120.141 120.500 -0.154 0.000 2.193 144 R HA -0.013 4.328 4.340 0.001 0.000 0.229 144 R C 1.465 177.683 176.300 -0.137 0.000 1.110 144 R CA 0.946 56.951 56.100 -0.159 0.000 0.988 144 R CB -0.814 29.356 30.300 -0.217 0.000 0.871 144 R HN 0.571 nan 8.270 nan 0.000 0.458 145 Y N -0.756 119.440 120.300 -0.173 0.000 2.519 145 Y HA 0.055 4.606 4.550 0.001 0.000 0.287 145 Y C 0.868 176.719 175.900 -0.081 0.000 1.128 145 Y CA 0.126 58.117 58.100 -0.181 0.000 1.282 145 Y CB -0.035 38.245 38.460 -0.299 0.000 1.027 145 Y HN 0.177 nan 8.280 nan 0.000 0.551 146 H N 0.000 119.188 119.070 0.196 0.000 2.539 146 H HA 0.000 4.556 4.556 0.001 0.000 0.296 146 H CA 0.000 56.118 56.048 0.117 0.000 1.023 146 H CB 0.000 29.825 29.762 0.105 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496