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 1grv_1_B DATA FIRST_RESID 5 DATA SEQUENCE MKHTVEVMIP EAEIKARIAE LGRQITERYK DSGSDMVLVG LLRGSFMFMA DATA SEQUENCE DLCREVQVSH EVDFMTASSX XXXXXXXRDL KILKDLDEDI RGKDVLIVED DATA SEQUENCE IIDSGNTLSK VREILSLREP KSLAICTLLD KPSRREVNVP VEFIGFSIPD DATA SEQUENCE EFVVGYGIDY AQRYRHLPYI GKVILLD 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.480 176.300 0.300 0.000 1.140 5 M CA 0.000 55.494 55.300 0.323 0.000 0.988 5 M CB 0.000 32.729 32.600 0.215 0.000 1.302 6 K N 1.185 121.744 120.400 0.265 0.000 6.357 6 K HA 0.095 4.415 4.320 -0.000 0.000 0.664 6 K C -1.207 175.505 176.600 0.188 0.000 1.803 6 K CA 1.663 58.027 56.287 0.129 0.000 1.595 6 K CB -2.900 29.653 32.500 0.088 0.000 1.816 6 K HN 1.598 nan 8.250 nan 0.000 0.323 7 H N -1.588 117.551 119.070 0.114 0.000 2.950 7 H HA 0.864 5.420 4.556 -0.000 0.000 0.272 7 H C -0.391 174.969 175.328 0.053 0.000 1.495 7 H CA -0.022 56.078 56.048 0.087 0.000 1.183 7 H CB 1.088 30.921 29.762 0.118 0.000 1.867 7 H HN 0.824 nan 8.280 nan 0.000 0.597 8 T N 0.548 115.196 114.554 0.157 0.000 2.883 8 T HA 0.491 4.841 4.350 -0.000 0.000 0.301 8 T C -0.965 173.757 174.700 0.037 0.000 1.158 8 T CA -0.626 61.510 62.100 0.060 0.000 1.007 8 T CB 2.261 71.138 68.868 0.015 0.000 1.186 8 T HN 0.453 nan 8.240 nan 0.000 0.499 9 V N 2.431 122.320 119.914 -0.041 0.000 2.483 9 V HA 0.523 4.643 4.120 -0.000 0.000 0.297 9 V C -0.370 175.688 176.094 -0.059 0.000 1.027 9 V CA -0.818 61.390 62.300 -0.153 0.000 0.855 9 V CB 1.552 33.148 31.823 -0.378 0.000 0.995 9 V HN 0.982 nan 8.190 nan 0.000 0.424 10 E N 3.925 124.089 120.200 -0.060 0.000 2.277 10 E HA 0.691 5.041 4.350 -0.000 0.000 0.266 10 E C -1.130 175.442 176.600 -0.048 0.000 0.901 10 E CA -0.958 55.410 56.400 -0.053 0.000 0.782 10 E CB 2.300 31.963 29.700 -0.062 0.000 1.228 10 E HN 0.272 nan 8.360 nan 0.000 0.424 11 V N 3.702 123.514 119.914 -0.168 0.000 2.540 11 V HA -0.089 4.031 4.120 -0.000 0.000 0.297 11 V C 0.924 176.945 176.094 -0.122 0.000 1.024 11 V CA 0.616 62.757 62.300 -0.265 0.000 1.105 11 V CB 0.362 31.883 31.823 -0.504 0.000 0.938 11 V HN 0.886 nan 8.190 nan 0.000 0.482 12 M N 5.132 124.703 119.600 -0.048 0.000 2.738 12 M HA 0.377 4.857 4.480 -0.000 0.000 0.256 12 M C 0.285 176.512 176.300 -0.122 0.000 1.253 12 M CA 1.175 56.428 55.300 -0.079 0.000 1.223 12 M CB 0.644 33.200 32.600 -0.073 0.000 1.263 12 M HN 0.450 nan 8.290 nan 0.000 0.521 13 I N 3.039 123.534 120.570 -0.125 0.000 2.437 13 I HA 0.335 4.504 4.170 -0.000 0.000 0.279 13 I C -2.310 173.751 176.117 -0.094 0.000 1.028 13 I CA -2.180 58.989 61.300 -0.218 0.000 1.142 13 I CB 1.323 39.036 38.000 -0.477 0.000 1.266 13 I HN 0.073 nan 8.210 nan 0.000 0.461 14 P HA -0.034 nan 4.420 nan 0.000 0.268 14 P C 0.583 177.913 177.300 0.051 0.000 1.208 14 P CA 0.141 63.222 63.100 -0.032 0.000 0.777 14 P CB 1.254 32.916 31.700 -0.063 0.000 0.875 15 E N 2.018 122.298 120.200 0.134 0.000 2.114 15 E HA -0.269 4.081 4.350 -0.000 0.000 0.199 15 E C 1.889 178.565 176.600 0.127 0.000 1.008 15 E CA 1.846 58.352 56.400 0.176 0.000 0.810 15 E CB -0.367 29.456 29.700 0.205 0.000 0.739 15 E HN 0.537 nan 8.360 nan 0.000 0.456 16 A N 0.992 123.865 122.820 0.089 0.000 1.877 16 A HA -0.242 4.078 4.320 -0.000 0.000 0.216 16 A C 2.039 179.676 177.584 0.088 0.000 1.186 16 A CA 1.881 53.966 52.037 0.079 0.000 0.620 16 A CB -0.603 18.430 19.000 0.054 0.000 0.822 16 A HN 0.301 nan 8.150 nan 0.000 0.443 17 E N 0.534 120.781 120.200 0.079 0.000 2.077 17 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 17 E C 1.708 178.435 176.600 0.212 0.000 0.989 17 E CA 1.580 58.053 56.400 0.121 0.000 0.800 17 E CB -0.461 29.284 29.700 0.075 0.000 0.746 17 E HN 0.648 nan 8.360 nan 0.000 0.452 18 I N 0.366 121.025 120.570 0.148 0.000 2.226 18 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 18 I C 2.260 178.475 176.117 0.163 0.000 1.100 18 I CA 1.062 62.463 61.300 0.168 0.000 1.374 18 I CB -0.386 37.575 38.000 -0.065 0.000 1.057 18 I HN 0.043 nan 8.210 nan 0.000 0.413 19 K N 1.205 121.695 120.400 0.149 0.000 2.026 19 K HA -0.105 4.215 4.320 -0.000 0.000 0.208 19 K C 2.265 178.933 176.600 0.113 0.000 1.048 19 K CA 1.617 57.990 56.287 0.143 0.000 0.929 19 K CB -0.616 31.961 32.500 0.129 0.000 0.713 19 K HN 0.317 nan 8.250 nan 0.000 0.439 20 A N 1.566 124.448 122.820 0.104 0.000 1.865 20 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 20 A C 2.297 179.918 177.584 0.061 0.000 1.191 20 A CA 2.105 54.189 52.037 0.078 0.000 0.623 20 A CB -0.517 18.529 19.000 0.077 0.000 0.826 20 A HN 0.236 nan 8.150 nan 0.000 0.444 21 R N 0.087 120.629 120.500 0.070 0.000 2.105 21 R HA -0.055 4.285 4.340 -0.000 0.000 0.239 21 R C 1.782 178.078 176.300 -0.006 0.000 1.135 21 R CA 1.790 57.870 56.100 -0.034 0.000 0.967 21 R CB -0.657 29.519 30.300 -0.207 0.000 0.861 21 R HN 0.608 nan 8.270 nan 0.000 0.442 22 I N -0.068 120.548 120.570 0.076 0.000 2.315 22 I HA -0.190 3.980 4.170 -0.000 0.000 0.248 22 I C 2.249 178.397 176.117 0.052 0.000 1.117 22 I CA 1.113 62.480 61.300 0.113 0.000 1.404 22 I CB -0.465 37.645 38.000 0.183 0.000 1.071 22 I HN 0.296 nan 8.210 nan 0.000 0.419 23 A N 0.642 123.491 122.820 0.047 0.000 1.940 23 A HA -0.274 4.046 4.320 -0.000 0.000 0.219 23 A C 2.198 179.791 177.584 0.014 0.000 1.176 23 A CA 2.113 54.166 52.037 0.027 0.000 0.631 23 A CB -0.497 18.523 19.000 0.034 0.000 0.814 23 A HN 0.411 nan 8.150 nan 0.000 0.446 24 E N 0.419 120.627 120.200 0.013 0.000 2.031 24 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 24 E C 1.855 178.463 176.600 0.013 0.000 0.994 24 E CA 1.454 57.859 56.400 0.008 0.000 0.800 24 E CB -0.559 29.137 29.700 -0.007 0.000 0.752 24 E HN 0.558 nan 8.360 nan 0.000 0.447 25 L N -0.049 121.182 121.223 0.014 0.000 2.043 25 L HA -0.176 4.164 4.340 -0.000 0.000 0.212 25 L C 2.484 179.326 176.870 -0.047 0.000 1.075 25 L CA 1.421 56.273 54.840 0.020 0.000 0.752 25 L CB -1.034 41.053 42.059 0.048 0.000 0.891 25 L HN 0.369 nan 8.230 nan 0.000 0.432 26 G N -0.270 108.501 108.800 -0.049 0.000 2.491 26 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.218 26 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.218 26 G C 1.723 176.592 174.900 -0.052 0.000 1.180 26 G CA 0.829 45.884 45.100 -0.075 0.000 0.774 26 G HN 0.291 nan 8.290 nan 0.000 0.562 27 R N -0.115 120.377 120.500 -0.013 0.000 2.083 27 R HA -0.084 4.256 4.340 -0.000 0.000 0.237 27 R C 2.925 179.241 176.300 0.027 0.000 1.137 27 R CA 1.686 57.790 56.100 0.007 0.000 0.951 27 R CB -0.399 29.911 30.300 0.017 0.000 0.851 27 R HN 0.486 nan 8.270 nan 0.000 0.434 28 Q N 0.296 120.126 119.800 0.050 0.000 2.030 28 Q HA -0.181 4.159 4.340 -0.000 0.000 0.204 28 Q C 2.210 178.291 176.000 0.135 0.000 0.986 28 Q CA 1.620 57.503 55.803 0.134 0.000 0.843 28 Q CB -0.180 28.705 28.738 0.245 0.000 0.904 28 Q HN 0.392 nan 8.270 nan 0.000 0.420 29 I N 0.248 120.780 120.570 -0.064 0.000 2.226 29 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 29 I C 2.190 178.354 176.117 0.079 0.000 1.100 29 I CA 1.186 62.394 61.300 -0.154 0.000 1.374 29 I CB -0.443 37.287 38.000 -0.450 0.000 1.057 29 I HN 0.253 nan 8.210 nan 0.000 0.413 30 T N -0.197 114.366 114.554 0.015 0.000 2.674 30 T HA -0.212 4.138 4.350 -0.000 0.000 0.265 30 T C 1.809 176.556 174.700 0.078 0.000 1.039 30 T CA 1.528 63.654 62.100 0.043 0.000 1.150 30 T CB -0.253 68.622 68.868 0.013 0.000 0.864 30 T HN 0.230 nan 8.240 nan 0.000 0.427 31 E N 1.350 121.589 120.200 0.064 0.000 2.097 31 E HA -0.176 4.174 4.350 -0.000 0.000 0.196 31 E C 2.235 178.862 176.600 0.045 0.000 1.000 31 E CA 1.385 57.816 56.400 0.052 0.000 0.804 31 E CB -0.233 29.496 29.700 0.049 0.000 0.740 31 E HN 0.312 nan 8.360 nan 0.000 0.454 32 R N -1.092 119.448 120.500 0.068 0.000 2.092 32 R HA -0.105 4.235 4.340 -0.000 0.000 0.231 32 R C 1.462 177.636 176.300 -0.209 0.000 1.119 32 R CA 1.654 57.724 56.100 -0.050 0.000 0.970 32 R CB -0.494 29.816 30.300 0.018 0.000 0.864 32 R HN 0.319 nan 8.270 nan 0.000 0.440 33 Y N 0.369 120.679 120.300 0.016 0.000 2.444 33 Y HA 0.204 4.754 4.550 -0.000 0.000 0.249 33 Y C 1.558 177.457 175.900 -0.001 0.000 1.134 33 Y CA 0.193 58.294 58.100 0.003 0.000 1.261 33 Y CB 0.093 38.539 38.460 -0.023 0.000 1.143 33 Y HN 0.106 nan 8.280 nan 0.000 0.523 34 K N 0.048 120.525 120.400 0.128 0.000 2.173 34 K HA -0.215 4.105 4.320 -0.000 0.000 0.207 34 K C 0.141 176.776 176.600 0.058 0.000 1.046 34 K CA 2.297 58.631 56.287 0.078 0.000 0.929 34 K CB -0.222 32.309 32.500 0.051 0.000 0.720 34 K HN 0.165 nan 8.250 nan 0.000 0.453 35 D N 0.486 120.912 120.400 0.043 0.000 2.388 35 D HA 0.028 4.668 4.640 -0.000 0.000 0.221 35 D C 1.174 177.494 176.300 0.032 0.000 1.133 35 D CA 0.130 54.148 54.000 0.029 0.000 0.831 35 D CB 0.833 41.640 40.800 0.013 0.000 0.962 35 D HN 0.269 nan 8.370 nan 0.000 0.502 36 S N 0.235 115.968 115.700 0.056 0.000 2.368 36 S HA -0.052 4.418 4.470 -0.000 0.000 0.224 36 S C 1.867 176.496 174.600 0.049 0.000 1.029 36 S CA 1.943 60.179 58.200 0.060 0.000 0.988 36 S CB -0.175 63.098 63.200 0.121 0.000 0.838 36 S HN 0.436 nan 8.310 nan 0.000 0.462 37 G N 0.029 108.859 108.800 0.050 0.000 2.184 37 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.264 37 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.264 37 G C 0.177 175.098 174.900 0.035 0.000 0.975 37 G CA 0.566 45.688 45.100 0.036 0.000 0.642 37 G HN 0.706 nan 8.290 nan 0.000 0.536 38 S N 0.324 116.052 115.700 0.047 0.000 2.621 38 S HA 0.584 5.054 4.470 -0.000 0.000 0.302 38 S C -0.335 174.287 174.600 0.037 0.000 1.093 38 S CA -0.789 57.435 58.200 0.040 0.000 1.017 38 S CB 1.528 64.756 63.200 0.048 0.000 1.077 38 S HN 0.263 nan 8.310 nan 0.000 0.517 39 D N 1.779 122.194 120.400 0.024 0.000 2.443 39 D HA 0.200 4.840 4.640 -0.000 0.000 0.239 39 D C -0.149 176.157 176.300 0.009 0.000 1.136 39 D CA 0.503 54.512 54.000 0.015 0.000 0.879 39 D CB 0.372 41.176 40.800 0.006 0.000 1.195 39 D HN 0.380 nan 8.370 nan 0.000 0.443 40 M N 1.904 121.504 119.600 -0.001 0.000 2.602 40 M HA 0.545 5.025 4.480 -0.000 0.000 0.312 40 M C -1.700 174.582 176.300 -0.032 0.000 1.181 40 M CA -0.904 54.369 55.300 -0.045 0.000 0.910 40 M CB 2.184 34.722 32.600 -0.103 0.000 1.723 40 M HN 0.156 nan 8.290 nan 0.000 0.459 41 V N 5.835 125.698 119.914 -0.084 0.000 2.752 41 V HA 0.469 4.589 4.120 -0.000 0.000 0.302 41 V C -1.784 174.229 176.094 -0.135 0.000 1.133 41 V CA -0.665 61.594 62.300 -0.069 0.000 0.919 41 V CB 2.172 33.961 31.823 -0.056 0.000 1.026 41 V HN 0.908 nan 8.190 nan 0.000 0.429 42 L N 6.630 127.768 121.223 -0.141 0.000 2.276 42 L HA 0.599 4.939 4.340 -0.000 0.000 0.286 42 L C -0.436 176.312 176.870 -0.205 0.000 1.061 42 L CA -0.727 53.991 54.840 -0.204 0.000 0.807 42 L CB 1.608 43.522 42.059 -0.242 0.000 1.177 42 L HN 0.455 nan 8.230 nan 0.000 0.429 43 V N 2.761 122.578 119.914 -0.161 0.000 2.334 43 V HA 0.458 4.578 4.120 -0.000 0.000 0.281 43 V C 0.702 176.739 176.094 -0.095 0.000 1.016 43 V CA -0.458 61.751 62.300 -0.152 0.000 0.832 43 V CB 1.376 33.159 31.823 -0.067 0.000 0.999 43 V HN 0.906 nan 8.190 nan 0.000 0.439 44 G N 4.314 113.021 108.800 -0.156 0.000 2.425 44 G HA2 0.594 4.554 3.960 -0.000 0.000 0.302 44 G HA3 0.594 4.554 3.960 -0.000 0.000 0.302 44 G C -1.072 174.011 174.900 0.305 0.000 1.159 44 G CA -0.566 44.618 45.100 0.139 0.000 0.865 44 G HN 0.447 nan 8.290 nan 0.000 0.515 45 L N 1.935 123.325 121.223 0.278 0.000 2.277 45 L HA 0.324 4.664 4.340 -0.000 0.000 0.284 45 L C -0.060 176.946 176.870 0.227 0.000 1.028 45 L CA -0.757 54.218 54.840 0.225 0.000 0.835 45 L CB 0.951 43.105 42.059 0.157 0.000 1.215 45 L HN 0.214 nan 8.230 nan 0.000 0.425 46 L N 3.180 124.525 121.223 0.203 0.000 2.461 46 L HA 0.146 4.486 4.340 -0.000 0.000 0.272 46 L C 1.640 178.568 176.870 0.097 0.000 1.197 46 L CA 0.555 55.464 54.840 0.114 0.000 0.836 46 L CB 0.258 42.328 42.059 0.019 0.000 1.105 46 L HN 0.535 nan 8.230 nan 0.000 0.477 47 R N 1.276 121.831 120.500 0.091 0.000 2.112 47 R HA 0.063 4.403 4.340 -0.000 0.000 0.216 47 R C 1.950 178.399 176.300 0.248 0.000 1.080 47 R CA 0.973 57.135 56.100 0.103 0.000 0.996 47 R CB -0.525 29.810 30.300 0.058 0.000 0.902 47 R HN 0.962 nan 8.270 nan 0.000 0.449 48 G N -0.113 108.814 108.800 0.211 0.000 2.661 48 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.224 48 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.224 48 G C 1.178 176.211 174.900 0.222 0.000 1.114 48 G CA 1.642 46.872 45.100 0.217 0.000 0.751 48 G HN 0.506 nan 8.290 nan 0.000 0.609 49 S N 0.400 116.255 115.700 0.258 0.000 2.597 49 S HA 0.228 4.698 4.470 -0.000 0.000 0.224 49 S C 1.728 176.484 174.600 0.260 0.000 0.955 49 S CA 0.422 58.790 58.200 0.279 0.000 0.933 49 S CB -0.448 62.949 63.200 0.328 0.000 0.788 49 S HN 0.599 nan 8.310 nan 0.000 0.488 50 F N 1.054 121.084 119.950 0.134 0.000 2.171 50 F HA 0.084 4.611 4.527 -0.000 0.000 0.300 50 F C 2.073 177.928 175.800 0.092 0.000 1.090 50 F CA 1.188 59.226 58.000 0.063 0.000 1.293 50 F CB -0.413 38.522 39.000 -0.110 0.000 1.013 50 F HN 0.292 nan 8.300 nan 0.000 0.486 51 M N -0.702 118.226 119.600 -1.122 0.000 2.160 51 M HA -0.039 4.441 4.480 -0.000 0.000 0.264 51 M C 2.176 178.361 176.300 -0.191 0.000 1.073 51 M CA 1.490 56.298 55.300 -0.821 0.000 1.142 51 M CB -0.405 31.491 32.600 -1.174 0.000 1.358 51 M HN 0.291 nan 8.290 nan 0.000 0.422 52 F N 1.087 120.999 119.950 -0.062 0.000 2.171 52 F HA -0.245 4.281 4.527 -0.000 0.000 0.300 52 F C 2.078 177.949 175.800 0.118 0.000 1.090 52 F CA 1.790 59.923 58.000 0.222 0.000 1.293 52 F CB -0.530 38.600 39.000 0.216 0.000 1.013 52 F HN 0.222 nan 8.300 nan 0.000 0.486 53 M N 1.103 120.696 119.600 -0.011 0.000 2.067 53 M HA -0.053 4.427 4.480 -0.000 0.000 0.260 53 M C 2.358 178.622 176.300 -0.059 0.000 1.069 53 M CA 2.338 57.593 55.300 -0.076 0.000 1.117 53 M CB -1.314 31.405 32.600 0.199 0.000 1.334 53 M HN 0.135 nan 8.290 nan 0.000 0.407 54 A N -0.205 122.633 122.820 0.032 0.000 1.927 54 A HA -0.235 4.085 4.320 -0.000 0.000 0.220 54 A C 1.895 179.478 177.584 -0.002 0.000 1.185 54 A CA 2.474 54.534 52.037 0.038 0.000 0.639 54 A CB -1.278 17.747 19.000 0.043 0.000 0.820 54 A HN 0.644 nan 8.150 nan 0.000 0.451 55 D N -1.085 119.307 120.400 -0.014 0.000 2.162 55 D HA -0.022 4.618 4.640 -0.000 0.000 0.205 55 D C 1.826 178.088 176.300 -0.063 0.000 0.964 55 D CA 0.885 54.895 54.000 0.017 0.000 0.847 55 D CB -0.359 40.532 40.800 0.151 0.000 0.988 55 D HN 0.322 nan 8.370 nan 0.000 0.480 56 L N 1.193 122.272 121.223 -0.239 0.000 2.046 56 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 56 L C 2.380 179.121 176.870 -0.216 0.000 1.077 56 L CA 1.618 56.251 54.840 -0.344 0.000 0.747 56 L CB -0.702 40.888 42.059 -0.782 0.000 0.896 56 L HN 0.299 nan 8.230 nan 0.000 0.432 57 C N -1.193 118.016 119.300 -0.152 0.000 2.419 57 C HA -0.054 4.406 4.460 -0.000 0.000 0.283 57 C C 2.593 177.619 174.990 0.059 0.000 1.373 57 C CA 0.521 59.536 59.018 -0.005 0.000 1.781 57 C CB -1.602 26.231 27.740 0.155 0.000 1.886 57 C HN 0.499 nan 8.230 nan 0.000 0.520 58 R N 0.760 121.265 120.500 0.008 0.000 2.236 58 R HA 0.048 4.388 4.340 -0.000 0.000 0.208 58 R C 2.042 178.347 176.300 0.009 0.000 1.036 58 R CA 0.903 57.013 56.100 0.017 0.000 1.001 58 R CB -0.151 30.157 30.300 0.013 0.000 0.896 58 R HN 0.582 nan 8.270 nan 0.000 0.464 59 E N -0.175 120.014 120.200 -0.019 0.000 2.452 59 E HA 0.052 4.402 4.350 -0.000 0.000 0.197 59 E C -0.238 176.338 176.600 -0.041 0.000 1.022 59 E CA 0.219 56.604 56.400 -0.025 0.000 0.890 59 E CB 0.627 30.306 29.700 -0.034 0.000 0.918 59 E HN -0.019 nan 8.360 nan 0.000 0.496 60 V N 3.411 123.291 119.914 -0.058 0.000 2.405 60 V HA 0.019 4.139 4.120 -0.000 0.000 0.264 60 V C 0.828 176.926 176.094 0.006 0.000 1.048 60 V CA 0.023 62.267 62.300 -0.094 0.000 0.966 60 V CB 1.142 32.791 31.823 -0.290 0.000 1.015 60 V HN 0.019 nan 8.190 nan 0.000 0.477 61 Q N 3.620 123.420 119.800 0.000 0.000 2.292 61 Q HA 0.149 4.488 4.340 -0.000 0.000 0.247 61 Q C -0.109 175.915 176.000 0.040 0.000 0.911 61 Q CA 0.110 55.928 55.803 0.026 0.000 0.948 61 Q CB 0.426 29.174 28.738 0.017 0.000 1.093 61 Q HN 0.740 nan 8.270 nan 0.000 0.428 62 V N -3.442 116.511 119.914 0.066 0.000 2.709 62 V HA 0.543 4.663 4.120 -0.000 0.000 0.308 62 V C -0.044 176.139 176.094 0.148 0.000 1.062 62 V CA -1.116 61.228 62.300 0.074 0.000 0.901 62 V CB 2.212 34.063 31.823 0.048 0.000 1.003 62 V HN 0.062 nan 8.190 nan 0.000 0.425 63 S N 5.087 120.831 115.700 0.074 0.000 2.555 63 S HA 0.269 4.739 4.470 -0.000 0.000 0.293 63 S C 0.010 174.650 174.600 0.066 0.000 1.248 63 S CA 0.142 58.359 58.200 0.028 0.000 1.096 63 S CB -0.906 62.291 63.200 -0.005 0.000 0.881 63 S HN 1.351 nan 8.310 nan 0.000 0.498 64 H N 2.409 121.435 119.070 -0.074 0.000 2.931 64 H HA 0.622 5.178 4.556 -0.000 0.000 0.331 64 H C -1.024 174.251 175.328 -0.089 0.000 1.273 64 H CA -1.066 54.925 56.048 -0.095 0.000 1.171 64 H CB 0.912 30.589 29.762 -0.141 0.000 1.898 64 H HN 0.431 nan 8.280 nan 0.000 0.562 65 E N 0.644 120.839 120.200 -0.009 0.000 2.244 65 E HA 0.448 4.798 4.350 -0.000 0.000 0.266 65 E C -1.058 175.523 176.600 -0.032 0.000 0.914 65 E CA -1.032 55.321 56.400 -0.079 0.000 0.794 65 E CB 2.845 32.513 29.700 -0.054 0.000 1.210 65 E HN 0.399 nan 8.360 nan 0.000 0.414 66 V N 2.965 122.823 119.914 -0.093 0.000 2.495 66 V HA 0.396 4.516 4.120 -0.000 0.000 0.298 66 V C -0.245 175.689 176.094 -0.267 0.000 1.031 66 V CA -0.662 61.539 62.300 -0.165 0.000 0.871 66 V CB 1.844 33.581 31.823 -0.143 0.000 0.988 66 V HN 0.557 nan 8.190 nan 0.000 0.432 67 D N 2.226 122.365 120.400 -0.435 0.000 2.579 67 D HA 0.672 5.312 4.640 -0.000 0.000 0.257 67 D C -1.438 174.441 176.300 -0.701 0.000 1.176 67 D CA -0.218 53.548 54.000 -0.389 0.000 0.914 67 D CB 2.444 43.153 40.800 -0.150 0.000 1.431 67 D HN 0.224 nan 8.370 nan 0.000 0.454 68 F N 0.082 120.050 119.950 0.030 0.000 2.650 68 F HA 0.633 5.160 4.527 -0.000 0.000 0.320 68 F C 0.036 175.856 175.800 0.034 0.000 1.091 68 F CA -0.928 57.095 58.000 0.040 0.000 0.962 68 F CB 1.742 40.771 39.000 0.049 0.000 1.363 68 F HN 0.249 nan 8.300 nan 0.000 0.482 69 M N 0.407 120.159 119.600 0.255 0.000 2.562 69 M HA 0.660 5.140 4.480 -0.000 0.000 0.281 69 M C -1.627 174.755 176.300 0.138 0.000 1.195 69 M CA -0.588 54.801 55.300 0.149 0.000 0.888 69 M CB 2.394 35.051 32.600 0.095 0.000 1.731 69 M HN 0.576 nan 8.290 nan 0.000 0.493 70 T N 0.389 115.000 114.554 0.095 0.000 2.861 70 T HA 0.918 5.268 4.350 -0.000 0.000 0.287 70 T C -0.856 173.881 174.700 0.061 0.000 1.003 70 T CA -0.161 61.987 62.100 0.079 0.000 0.977 70 T CB 1.659 70.562 68.868 0.059 0.000 0.996 70 T HN 1.172 nan 8.240 nan 0.000 0.448 71 A N 2.821 125.677 122.820 0.060 0.000 2.330 71 A HA 0.841 5.161 4.320 -0.000 0.000 0.329 71 A C 0.475 178.084 177.584 0.042 0.000 1.135 71 A CA -0.724 51.342 52.037 0.048 0.000 0.817 71 A CB 1.155 20.185 19.000 0.050 0.000 1.269 71 A HN 1.485 nan 8.150 nan 0.000 0.469 72 S N 0.663 116.383 115.700 0.034 0.000 2.564 72 S HA 0.564 5.034 4.470 -0.000 0.000 0.278 72 S C 0.243 174.862 174.600 0.031 0.000 1.333 72 S CA 0.209 58.426 58.200 0.030 0.000 1.048 72 S CB 1.016 64.231 63.200 0.024 0.000 0.900 72 S HN 1.179 nan 8.310 nan 0.000 0.505 83 D N 0.429 120.836 120.400 0.012 0.000 2.341 83 D HA 0.316 4.956 4.640 -0.000 0.000 0.245 83 D C -0.380 175.930 176.300 0.016 0.000 1.106 83 D CA -0.141 53.867 54.000 0.013 0.000 0.905 83 D CB 1.498 42.305 40.800 0.012 0.000 1.202 83 D HN 0.348 nan 8.370 nan 0.000 0.426 84 L N 2.995 124.228 121.223 0.017 0.000 2.261 84 L HA 0.244 4.584 4.340 -0.000 0.000 0.289 84 L C -0.424 176.459 176.870 0.021 0.000 1.059 84 L CA -0.421 54.431 54.840 0.021 0.000 0.816 84 L CB 0.156 42.228 42.059 0.023 0.000 1.191 84 L HN 0.135 nan 8.230 nan 0.000 0.431 85 K N 4.577 124.990 120.400 0.022 0.000 2.185 85 K HA 0.552 4.872 4.320 -0.000 0.000 0.240 85 K C -0.787 175.829 176.600 0.026 0.000 0.983 85 K CA -0.517 55.783 56.287 0.022 0.000 0.873 85 K CB 1.548 34.060 32.500 0.019 0.000 1.118 85 K HN 0.367 nan 8.250 nan 0.000 0.441 86 I N 4.160 124.745 120.570 0.026 0.000 2.287 86 I HA 0.109 4.279 4.170 -0.000 0.000 0.290 86 I C 0.797 176.931 176.117 0.028 0.000 1.069 86 I CA 0.033 61.351 61.300 0.030 0.000 1.237 86 I CB -0.084 37.934 38.000 0.029 0.000 1.418 86 I HN 0.562 nan 8.210 nan 0.000 0.481 87 L N 4.443 125.684 121.223 0.031 0.000 2.179 87 L HA -0.043 4.297 4.340 -0.000 0.000 0.208 87 L C 0.718 177.605 176.870 0.027 0.000 1.096 87 L CA 0.894 55.750 54.840 0.026 0.000 0.779 87 L CB -0.318 41.756 42.059 0.025 0.000 0.922 87 L HN 0.510 nan 8.230 nan 0.000 0.443 88 K N -0.372 120.050 120.400 0.037 0.000 2.588 88 K HA 0.290 4.610 4.320 -0.000 0.000 0.250 88 K C -1.413 175.219 176.600 0.052 0.000 0.972 88 K CA -0.534 55.778 56.287 0.041 0.000 0.821 88 K CB 1.843 34.369 32.500 0.044 0.000 1.249 88 K HN -0.242 nan 8.250 nan 0.000 0.442 89 D N 2.595 123.022 120.400 0.045 0.000 2.437 89 D HA 0.334 4.974 4.640 -0.000 0.000 0.259 89 D C -0.268 176.062 176.300 0.051 0.000 1.118 89 D CA -0.519 53.508 54.000 0.045 0.000 1.017 89 D CB 0.896 41.716 40.800 0.033 0.000 1.120 89 D HN 0.465 nan 8.370 nan 0.000 0.541 90 L N 1.566 122.814 121.223 0.042 0.000 2.482 90 L HA 0.048 4.388 4.340 -0.000 0.000 0.273 90 L C 1.532 178.421 176.870 0.030 0.000 1.228 90 L CA 0.703 55.564 54.840 0.036 0.000 0.827 90 L CB 0.221 42.290 42.059 0.017 0.000 1.099 90 L HN 0.382 nan 8.230 nan 0.000 0.494 91 D N -0.487 119.930 120.400 0.028 0.000 2.324 91 D HA 0.016 4.656 4.640 -0.000 0.000 0.212 91 D C 0.257 176.564 176.300 0.010 0.000 0.984 91 D CA 0.427 54.441 54.000 0.023 0.000 0.885 91 D CB 0.554 41.371 40.800 0.029 0.000 0.996 91 D HN 0.487 nan 8.370 nan 0.000 0.505 92 E N 1.471 121.672 120.200 0.002 0.000 2.349 92 E HA 0.178 4.528 4.350 -0.000 0.000 0.262 92 E C -0.326 176.273 176.600 -0.002 0.000 1.088 92 E CA -0.125 56.272 56.400 -0.005 0.000 0.899 92 E CB 1.043 30.732 29.700 -0.018 0.000 1.044 92 E HN 0.001 nan 8.360 nan 0.000 0.420 93 D N 1.240 121.639 120.400 -0.002 0.000 2.168 93 D HA 0.209 4.848 4.640 -0.000 0.000 0.246 93 D C 1.057 177.356 176.300 -0.001 0.000 1.050 93 D CA -0.313 53.687 54.000 0.001 0.000 0.857 93 D CB 1.200 42.002 40.800 0.003 0.000 1.169 93 D HN 0.396 nan 8.370 nan 0.000 0.453 94 I N -0.934 119.636 120.570 0.002 0.000 4.057 94 I HA 0.229 4.399 4.170 -0.000 0.000 0.334 94 I C 0.929 177.051 176.117 0.008 0.000 1.308 94 I CA -0.440 60.861 61.300 0.001 0.000 1.125 94 I CB 0.361 38.361 38.000 0.001 0.000 1.034 94 I HN 0.019 nan 8.210 nan 0.000 0.401 95 R N 2.645 123.150 120.500 0.009 0.000 2.504 95 R HA 0.096 4.436 4.340 -0.000 0.000 0.291 95 R C 1.237 177.545 176.300 0.013 0.000 0.974 95 R CA 1.465 57.572 56.100 0.012 0.000 1.077 95 R CB 0.050 30.356 30.300 0.010 0.000 0.926 95 R HN 0.620 nan 8.270 nan 0.000 0.407 96 G N 3.076 111.887 108.800 0.017 0.000 2.175 96 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.265 96 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.265 96 G C -0.307 174.607 174.900 0.024 0.000 0.979 96 G CA 0.831 45.943 45.100 0.020 0.000 0.663 96 G HN 0.588 nan 8.290 nan 0.000 0.533 97 K N 0.267 120.681 120.400 0.023 0.000 2.221 97 K HA 0.470 4.790 4.320 -0.000 0.000 0.243 97 K C -0.926 175.695 176.600 0.035 0.000 0.968 97 K CA -1.033 55.268 56.287 0.023 0.000 0.846 97 K CB 1.258 33.763 32.500 0.007 0.000 1.141 97 K HN 0.025 nan 8.250 nan 0.000 0.434 98 D N 1.757 122.184 120.400 0.045 0.000 2.317 98 D HA 0.155 4.795 4.640 -0.000 0.000 0.252 98 D C -0.623 175.666 176.300 -0.018 0.000 1.174 98 D CA -0.050 53.997 54.000 0.077 0.000 0.866 98 D CB 1.397 42.299 40.800 0.171 0.000 1.127 98 D HN 0.022 nan 8.370 nan 0.000 0.467 99 V N 3.721 123.639 119.914 0.006 0.000 2.495 99 V HA 0.331 4.451 4.120 -0.000 0.000 0.298 99 V C 0.122 176.189 176.094 -0.045 0.000 1.031 99 V CA -0.832 61.443 62.300 -0.041 0.000 0.871 99 V CB 2.317 34.136 31.823 -0.008 0.000 0.988 99 V HN 0.382 nan 8.190 nan 0.000 0.432 100 L N 5.992 127.142 121.223 -0.122 0.000 2.318 100 L HA 0.577 4.917 4.340 -0.000 0.000 0.277 100 L C -0.555 176.278 176.870 -0.062 0.000 1.008 100 L CA -0.483 54.296 54.840 -0.101 0.000 0.846 100 L CB 1.184 43.084 42.059 -0.265 0.000 1.220 100 L HN 0.581 nan 8.230 nan 0.000 0.423 101 I N 5.034 125.611 120.570 0.012 0.000 2.471 101 I HA 0.111 4.281 4.170 -0.000 0.000 0.286 101 I C -0.150 176.004 176.117 0.062 0.000 1.079 101 I CA -0.232 61.087 61.300 0.032 0.000 1.398 101 I CB 1.374 39.410 38.000 0.059 0.000 1.403 101 I HN 0.244 nan 8.210 nan 0.000 0.530 102 V N 6.684 126.636 119.914 0.063 0.000 2.357 102 V HA 0.332 4.452 4.120 -0.000 0.000 0.284 102 V C -0.079 176.156 176.094 0.235 0.000 1.018 102 V CA -0.452 61.931 62.300 0.138 0.000 0.841 102 V CB 1.355 33.196 31.823 0.031 0.000 0.991 102 V HN 0.724 nan 8.190 nan 0.000 0.437 103 E N 2.529 122.899 120.200 0.283 0.000 2.312 103 E HA 0.356 4.706 4.350 -0.000 0.000 0.267 103 E C 0.225 176.937 176.600 0.187 0.000 0.894 103 E CA -0.567 55.972 56.400 0.231 0.000 0.773 103 E CB 1.890 31.675 29.700 0.143 0.000 1.241 103 E HN 0.722 nan 8.360 nan 0.000 0.432 104 D N 3.365 123.847 120.400 0.137 0.000 2.149 104 D HA -0.044 4.596 4.640 -0.000 0.000 0.201 104 D C 0.835 177.098 176.300 -0.061 0.000 0.972 104 D CA 0.812 54.821 54.000 0.014 0.000 0.835 104 D CB 0.512 41.368 40.800 0.093 0.000 0.966 104 D HN 0.358 nan 8.370 nan 0.000 0.476 105 I N -1.184 119.389 120.570 0.005 0.000 2.828 105 I HA 0.362 4.532 4.170 -0.000 0.000 0.295 105 I C -1.883 174.249 176.117 0.024 0.000 1.459 105 I CA -0.987 60.312 61.300 -0.002 0.000 1.015 105 I CB 2.180 40.183 38.000 0.005 0.000 1.345 105 I HN -0.229 nan 8.210 nan 0.000 0.449 106 I N 6.346 126.927 120.570 0.019 0.000 2.465 106 I HA 0.417 4.587 4.170 -0.000 0.000 0.291 106 I C -0.827 175.301 176.117 0.018 0.000 1.014 106 I CA -0.313 61.002 61.300 0.026 0.000 1.093 106 I CB 1.774 39.792 38.000 0.030 0.000 1.267 106 I HN 0.676 nan 8.210 nan 0.000 0.431 107 D N 2.417 122.827 120.400 0.017 0.000 2.973 107 D HA -0.017 4.623 4.640 -0.000 0.000 0.187 107 D C 1.629 177.934 176.300 0.008 0.000 1.467 107 D CA 0.686 54.691 54.000 0.009 0.000 1.515 107 D CB -0.656 40.147 40.800 0.005 0.000 1.182 107 D HN 0.364 nan 8.370 nan 0.000 0.213 108 S N -0.042 115.662 115.700 0.008 0.000 2.356 108 S HA 0.137 4.607 4.470 -0.000 0.000 0.223 108 S C 2.079 176.686 174.600 0.012 0.000 1.032 108 S CA 1.820 60.024 58.200 0.007 0.000 1.005 108 S CB -1.247 61.957 63.200 0.006 0.000 0.867 108 S HN 1.338 nan 8.310 nan 0.000 0.449 109 G N 1.472 110.283 108.800 0.018 0.000 2.147 109 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.244 109 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.244 109 G C 0.401 175.314 174.900 0.023 0.000 1.005 109 G CA 0.508 45.622 45.100 0.023 0.000 0.713 109 G HN 0.660 nan 8.290 nan 0.000 0.515 110 N N -0.302 118.410 118.700 0.021 0.000 2.083 110 N HA -0.077 4.662 4.740 -0.000 0.000 0.190 110 N C 2.279 177.804 175.510 0.025 0.000 1.047 110 N CA 1.548 54.610 53.050 0.020 0.000 0.845 110 N CB -0.330 38.167 38.487 0.017 0.000 1.025 110 N HN 0.297 nan 8.380 nan 0.000 0.428 111 T N 2.080 116.651 114.554 0.028 0.000 2.624 111 T HA -0.177 4.173 4.350 -0.000 0.000 0.268 111 T C 1.936 176.660 174.700 0.039 0.000 1.041 111 T CA 1.045 63.165 62.100 0.034 0.000 1.159 111 T CB -0.511 68.381 68.868 0.039 0.000 0.863 111 T HN 0.082 nan 8.240 nan 0.000 0.434 112 L N 1.295 122.543 121.223 0.042 0.000 1.971 112 L HA -0.132 4.207 4.340 -0.000 0.000 0.215 112 L C 2.686 179.581 176.870 0.041 0.000 1.072 112 L CA 2.329 57.198 54.840 0.047 0.000 0.758 112 L CB -1.348 40.741 42.059 0.050 0.000 0.889 112 L HN 0.297 nan 8.230 nan 0.000 0.433 113 S N -1.041 114.679 115.700 0.034 0.000 2.378 113 S HA -0.281 4.189 4.470 -0.000 0.000 0.229 113 S C 2.158 176.774 174.600 0.028 0.000 1.052 113 S CA 1.808 60.025 58.200 0.028 0.000 1.084 113 S CB -0.293 62.921 63.200 0.023 0.000 0.950 113 S HN 0.447 nan 8.310 nan 0.000 0.440 114 K N 0.558 120.975 120.400 0.027 0.000 2.057 114 K HA 0.068 4.388 4.320 -0.000 0.000 0.206 114 K C 2.222 178.839 176.600 0.029 0.000 1.050 114 K CA 1.118 57.420 56.287 0.026 0.000 0.935 114 K CB -1.091 31.424 32.500 0.024 0.000 0.715 114 K HN 0.398 nan 8.250 nan 0.000 0.439 115 V N 1.479 121.414 119.914 0.034 0.000 2.392 115 V HA -0.231 3.889 4.120 -0.000 0.000 0.249 115 V C 2.615 178.730 176.094 0.036 0.000 1.059 115 V CA 1.690 64.013 62.300 0.038 0.000 1.051 115 V CB -0.479 31.372 31.823 0.046 0.000 0.658 115 V HN 0.329 nan 8.190 nan 0.000 0.455 116 R N -0.132 120.390 120.500 0.037 0.000 2.073 116 R HA -0.188 4.152 4.340 -0.000 0.000 0.234 116 R C 2.354 178.672 176.300 0.030 0.000 1.134 116 R CA 1.946 58.067 56.100 0.036 0.000 0.952 116 R CB -0.166 30.157 30.300 0.037 0.000 0.850 116 R HN 0.654 nan 8.270 nan 0.000 0.433 117 E N 0.346 120.562 120.200 0.027 0.000 2.023 117 E HA -0.229 4.121 4.350 -0.000 0.000 0.196 117 E C 2.136 178.749 176.600 0.022 0.000 1.003 117 E CA 1.673 58.087 56.400 0.023 0.000 0.809 117 E CB -0.264 29.448 29.700 0.020 0.000 0.755 117 E HN 0.361 nan 8.360 nan 0.000 0.449 118 I N 1.311 121.895 120.570 0.023 0.000 2.113 118 I HA -0.355 3.815 4.170 -0.000 0.000 0.242 118 I C 2.532 178.662 176.117 0.022 0.000 1.064 118 I CA 1.339 62.653 61.300 0.022 0.000 1.320 118 I CB -0.385 37.630 38.000 0.024 0.000 1.028 118 I HN 0.140 nan 8.210 nan 0.000 0.406 119 L N 0.346 121.584 121.223 0.024 0.000 2.046 119 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 119 L C 2.826 179.709 176.870 0.022 0.000 1.077 119 L CA 1.725 56.579 54.840 0.023 0.000 0.747 119 L CB -0.734 41.340 42.059 0.025 0.000 0.896 119 L HN 0.405 nan 8.230 nan 0.000 0.432 120 S N 0.106 115.820 115.700 0.023 0.000 2.419 120 S HA -0.181 4.289 4.470 -0.000 0.000 0.235 120 S C 1.911 176.522 174.600 0.019 0.000 1.019 120 S CA 0.913 59.126 58.200 0.022 0.000 0.982 120 S CB -0.763 62.451 63.200 0.023 0.000 0.789 120 S HN 0.384 nan 8.310 nan 0.000 0.490 121 L N 0.659 121.892 121.223 0.018 0.000 2.349 121 L HA -0.011 4.329 4.340 -0.000 0.000 0.220 121 L C 2.639 179.518 176.870 0.014 0.000 1.130 121 L CA 1.058 55.907 54.840 0.015 0.000 0.791 121 L CB -0.366 41.701 42.059 0.015 0.000 0.918 121 L HN 0.326 nan 8.230 nan 0.000 0.444 122 R N 0.043 120.552 120.500 0.015 0.000 2.310 122 R HA 0.051 4.391 4.340 -0.000 0.000 0.202 122 R C -0.254 176.054 176.300 0.014 0.000 0.933 122 R CA -0.061 56.048 56.100 0.014 0.000 1.054 122 R CB 0.084 30.392 30.300 0.014 0.000 0.985 122 R HN 0.270 nan 8.270 nan 0.000 0.489 123 E N 0.773 120.983 120.200 0.016 0.000 2.252 123 E HA -0.139 4.211 4.350 -0.000 0.000 0.199 123 E C -2.425 174.187 176.600 0.019 0.000 1.352 123 E CA -0.134 56.276 56.400 0.017 0.000 0.682 123 E CB -0.883 28.825 29.700 0.014 0.000 1.142 123 E HN 0.317 nan 8.360 nan 0.000 0.367 124 P HA -0.009 nan 4.420 nan 0.000 0.276 124 P C 0.438 177.757 177.300 0.033 0.000 1.244 124 P CA -0.292 62.824 63.100 0.026 0.000 0.801 124 P CB 1.132 32.849 31.700 0.028 0.000 1.006 125 K N 0.907 121.330 120.400 0.038 0.000 2.063 125 K HA -0.063 4.257 4.320 -0.000 0.000 0.208 125 K C 0.570 177.204 176.600 0.056 0.000 1.048 125 K CA 1.391 57.704 56.287 0.044 0.000 0.928 125 K CB -0.034 32.498 32.500 0.052 0.000 0.713 125 K HN 0.684 nan 8.250 nan 0.000 0.442 126 S N -1.184 114.562 115.700 0.076 0.000 2.565 126 S HA 0.506 4.976 4.470 -0.000 0.000 0.269 126 S C -1.162 173.499 174.600 0.102 0.000 1.153 126 S CA -1.200 57.056 58.200 0.094 0.000 0.835 126 S CB 1.660 64.941 63.200 0.135 0.000 1.122 126 S HN 0.080 nan 8.310 nan 0.000 0.462 127 L N 1.241 122.524 121.223 0.100 0.000 2.438 127 L HA 0.850 5.190 4.340 -0.000 0.000 0.270 127 L C -0.504 176.439 176.870 0.121 0.000 0.972 127 L CA -0.507 54.390 54.840 0.095 0.000 0.831 127 L CB 1.758 43.854 42.059 0.063 0.000 1.273 127 L HN 1.171 nan 8.230 nan 0.000 0.405 128 A N 4.812 127.723 122.820 0.151 0.000 2.566 128 A HA 0.875 5.195 4.320 -0.000 0.000 0.292 128 A C -1.401 176.288 177.584 0.175 0.000 1.112 128 A CA -0.516 51.639 52.037 0.197 0.000 0.707 128 A CB 1.919 21.136 19.000 0.361 0.000 1.302 128 A HN 0.583 nan 8.150 nan 0.000 0.409 129 I N 0.047 120.738 120.570 0.201 0.000 2.608 129 I HA 0.501 4.671 4.170 -0.000 0.000 0.295 129 I C -0.910 175.371 176.117 0.273 0.000 1.049 129 I CA -0.533 60.875 61.300 0.180 0.000 1.063 129 I CB 2.026 40.101 38.000 0.125 0.000 1.248 129 I HN 0.672 nan 8.210 nan 0.000 0.424 130 C N 4.723 124.169 119.300 0.243 0.000 2.381 130 C HA 0.707 5.167 4.460 -0.000 0.000 0.328 130 C C -0.120 175.050 174.990 0.300 0.000 1.190 130 C CA -0.085 59.115 59.018 0.304 0.000 1.369 130 C CB 0.804 28.662 27.740 0.196 0.000 2.029 130 C HN 0.884 nan 8.230 nan 0.000 0.448 131 T N 4.295 118.975 114.554 0.210 0.000 2.885 131 T HA 0.434 4.784 4.350 -0.000 0.000 0.285 131 T C 0.648 175.249 174.700 -0.165 0.000 1.019 131 T CA -0.523 61.618 62.100 0.069 0.000 1.010 131 T CB 1.296 70.185 68.868 0.035 0.000 1.022 131 T HN 0.767 nan 8.240 nan 0.000 0.466 132 L N 4.676 125.531 121.223 -0.613 0.000 2.023 132 L HA 0.453 4.793 4.340 -0.000 0.000 0.205 132 L C 0.194 176.926 176.870 -0.230 0.000 1.073 132 L CA 1.689 56.052 54.840 -0.794 0.000 0.745 132 L CB -0.334 41.027 42.059 -1.162 0.000 0.900 132 L HN 0.596 nan 8.230 nan 0.000 0.435 133 L N -0.236 120.894 121.223 -0.155 0.000 2.334 133 L HA 0.432 4.772 4.340 -0.000 0.000 0.273 133 L C -1.245 175.618 176.870 -0.012 0.000 1.013 133 L CA -0.792 54.032 54.840 -0.027 0.000 0.816 133 L CB 1.690 43.728 42.059 -0.036 0.000 1.278 133 L HN 0.010 nan 8.230 nan 0.000 0.431 134 D N 1.377 121.787 120.400 0.017 0.000 2.863 134 D HA 0.267 4.907 4.640 -0.000 0.000 0.245 134 D C -1.054 175.255 176.300 0.015 0.000 1.211 134 D CA -0.524 53.484 54.000 0.014 0.000 0.888 134 D CB 1.654 42.462 40.800 0.014 0.000 1.483 134 D HN 0.300 nan 8.370 nan 0.000 0.533 135 K N 4.993 125.399 120.400 0.009 0.000 2.432 135 K HA 0.273 4.593 4.320 -0.000 0.000 0.226 135 K C -1.930 174.672 176.600 0.004 0.000 1.057 135 K CA -1.676 54.614 56.287 0.006 0.000 1.034 135 K CB 1.663 34.164 32.500 0.002 0.000 1.561 135 K HN 0.211 nan 8.250 nan 0.000 0.492 136 P HA -0.256 nan 4.420 nan 0.000 0.216 136 P C 1.283 178.582 177.300 -0.001 0.000 1.150 136 P CA 1.334 64.434 63.100 0.001 0.000 0.843 136 P CB 0.217 31.917 31.700 0.000 0.000 0.787 137 S N -1.132 114.566 115.700 -0.003 0.000 2.469 137 S HA -0.099 4.371 4.470 -0.000 0.000 0.238 137 S C 1.767 176.362 174.600 -0.007 0.000 0.998 137 S CA 0.826 59.023 58.200 -0.005 0.000 0.957 137 S CB -0.737 62.459 63.200 -0.007 0.000 0.764 137 S HN 0.126 nan 8.310 nan 0.000 0.514 138 R N 0.223 120.720 120.500 -0.006 0.000 2.393 138 R HA 0.353 4.693 4.340 -0.000 0.000 0.244 138 R C 0.421 176.719 176.300 -0.004 0.000 0.920 138 R CA -0.390 55.705 56.100 -0.008 0.000 1.076 138 R CB 0.218 30.512 30.300 -0.011 0.000 1.119 138 R HN 0.262 nan 8.270 nan 0.000 0.524 139 R N 1.003 121.502 120.500 -0.002 0.000 2.623 139 R HA -0.067 4.273 4.340 -0.000 0.000 0.271 139 R C 0.335 176.635 176.300 0.000 0.000 1.043 139 R CA 0.954 57.055 56.100 0.001 0.000 1.083 139 R CB 0.450 30.751 30.300 0.002 0.000 0.974 139 R HN 0.171 nan 8.270 nan 0.000 0.436 140 E N 1.683 121.884 120.200 0.002 0.000 2.536 140 E HA 0.127 4.477 4.350 -0.000 0.000 0.220 140 E C -0.758 175.844 176.600 0.004 0.000 0.876 140 E CA -0.028 56.373 56.400 0.002 0.000 1.190 140 E CB 1.305 31.006 29.700 0.002 0.000 1.191 140 E HN 0.204 nan 8.360 nan 0.000 0.557 141 V N 2.604 122.521 119.914 0.006 0.000 2.525 141 V HA 0.155 4.275 4.120 -0.000 0.000 0.299 141 V C -0.649 175.449 176.094 0.007 0.000 1.034 141 V CA -1.156 61.148 62.300 0.007 0.000 0.863 141 V CB 1.575 33.404 31.823 0.011 0.000 0.999 141 V HN 0.145 nan 8.190 nan 0.000 0.423 142 N N 4.198 122.901 118.700 0.005 0.000 2.427 142 N HA 0.210 4.950 4.740 -0.000 0.000 0.269 142 N C -0.905 174.609 175.510 0.007 0.000 1.235 142 N CA 0.377 53.429 53.050 0.004 0.000 0.934 142 N CB 1.147 39.635 38.487 0.001 0.000 1.121 142 N HN 0.514 nan 8.380 nan 0.000 0.480 143 V N 5.407 125.327 119.914 0.009 0.000 2.638 143 V HA 0.583 4.703 4.120 -0.000 0.000 0.306 143 V C -2.336 173.765 176.094 0.012 0.000 1.052 143 V CA -1.933 60.375 62.300 0.014 0.000 0.885 143 V CB 1.872 33.707 31.823 0.021 0.000 0.999 143 V HN 0.734 nan 8.190 nan 0.000 0.424 144 P HA 0.177 nan 4.420 nan 0.000 0.269 144 P C -0.791 176.518 177.300 0.015 0.000 1.252 144 P CA 0.177 63.279 63.100 0.004 0.000 0.780 144 P CB 0.961 32.662 31.700 0.002 0.000 0.829 145 V N 4.670 124.587 119.914 0.005 0.000 2.313 145 V HA 0.099 4.219 4.120 -0.000 0.000 0.278 145 V C 1.209 177.287 176.094 -0.026 0.000 1.017 145 V CA -0.153 62.160 62.300 0.022 0.000 0.823 145 V CB 1.100 32.939 31.823 0.027 0.000 1.010 145 V HN 0.369 nan 8.190 nan 0.000 0.443 146 E N 3.302 123.486 120.200 -0.027 0.000 2.216 146 E HA 0.140 4.490 4.350 -0.000 0.000 0.192 146 E C -0.466 175.788 176.600 -0.577 0.000 0.988 146 E CA 1.058 57.291 56.400 -0.278 0.000 0.834 146 E CB 0.128 29.675 29.700 -0.254 0.000 0.772 146 E HN 0.629 nan 8.360 nan 0.000 0.479 147 F N -0.258 119.715 119.950 0.038 0.000 2.561 147 F HA 0.493 5.020 4.527 -0.000 0.000 0.313 147 F C -0.466 175.347 175.800 0.022 0.000 1.126 147 F CA -0.855 57.164 58.000 0.033 0.000 0.918 147 F CB 1.597 40.633 39.000 0.060 0.000 1.199 147 F HN -0.289 nan 8.300 nan 0.000 0.444 148 I N 1.488 122.140 120.570 0.136 0.000 2.533 148 I HA 0.403 4.573 4.170 -0.000 0.000 0.290 148 I C 0.709 176.789 176.117 -0.060 0.000 1.056 148 I CA -0.584 60.738 61.300 0.036 0.000 1.057 148 I CB 2.280 40.278 38.000 -0.003 0.000 1.240 148 I HN 0.818 nan 8.210 nan 0.000 0.423 149 G N 5.291 114.006 108.800 -0.143 0.000 2.408 149 G HA2 0.128 4.088 3.960 -0.000 0.000 0.213 149 G HA3 0.128 4.088 3.960 -0.000 0.000 0.213 149 G C 0.041 174.463 174.900 -0.797 0.000 1.177 149 G CA 0.701 45.544 45.100 -0.429 0.000 0.802 149 G HN 0.376 nan 8.290 nan 0.000 0.533 150 F N -0.241 119.664 119.950 -0.075 0.000 2.574 150 F HA 0.562 5.089 4.527 -0.000 0.000 0.313 150 F C -0.301 175.468 175.800 -0.053 0.000 1.130 150 F CA -0.864 57.098 58.000 -0.062 0.000 0.936 150 F CB 2.423 41.374 39.000 -0.083 0.000 1.219 150 F HN -0.216 nan 8.300 nan 0.000 0.445 151 S N 4.009 119.790 115.700 0.135 0.000 2.429 151 S HA 0.785 5.255 4.470 -0.000 0.000 0.302 151 S C -0.494 174.151 174.600 0.074 0.000 1.115 151 S CA -0.528 57.714 58.200 0.070 0.000 1.095 151 S CB 0.202 63.423 63.200 0.035 0.000 0.987 151 S HN 0.505 nan 8.310 nan 0.000 0.474 152 I N 1.814 122.413 120.570 0.047 0.000 2.892 152 I HA 0.752 4.922 4.170 -0.000 0.000 0.306 152 I C -2.607 173.515 176.117 0.009 0.000 1.078 152 I CA -2.876 58.438 61.300 0.024 0.000 1.032 152 I CB 1.853 39.855 38.000 0.003 0.000 1.229 152 I HN 0.320 nan 8.210 nan 0.000 0.435 153 P HA 0.039 nan 4.420 nan 0.000 0.275 153 P C -0.668 176.630 177.300 -0.004 0.000 1.266 153 P CA -0.074 63.025 63.100 -0.002 0.000 0.793 153 P CB 0.512 32.210 31.700 -0.004 0.000 1.074 154 D N 0.838 121.233 120.400 -0.007 0.000 2.662 154 D HA 0.001 4.641 4.640 -0.000 0.000 0.228 154 D C -0.151 176.144 176.300 -0.008 0.000 1.093 154 D CA 0.339 54.332 54.000 -0.012 0.000 1.075 154 D CB -0.453 40.334 40.800 -0.021 0.000 1.122 154 D HN 0.100 nan 8.370 nan 0.000 0.475 155 E N 0.695 120.898 120.200 0.006 0.000 2.283 155 E HA 0.101 4.451 4.350 -0.000 0.000 0.271 155 E C -0.168 176.484 176.600 0.086 0.000 1.031 155 E CA -0.730 55.687 56.400 0.030 0.000 0.868 155 E CB 1.181 30.888 29.700 0.012 0.000 1.094 155 E HN 0.354 nan 8.360 nan 0.000 0.401 156 F N 3.388 123.278 119.950 -0.100 0.000 2.494 156 F HA 0.081 4.607 4.527 -0.000 0.000 0.351 156 F C 0.114 175.833 175.800 -0.135 0.000 1.205 156 F CA -0.781 57.134 58.000 -0.141 0.000 1.125 156 F CB 0.117 39.002 39.000 -0.192 0.000 1.268 156 F HN 0.086 nan 8.300 nan 0.000 0.593 157 V N 5.277 125.308 119.914 0.194 0.000 2.630 157 V HA 0.826 4.946 4.120 -0.000 0.000 0.305 157 V C -0.565 175.524 176.094 -0.008 0.000 1.046 157 V CA -0.608 61.700 62.300 0.014 0.000 0.934 157 V CB 1.153 32.980 31.823 0.007 0.000 1.003 157 V HN 0.502 nan 8.190 nan 0.000 0.451 158 V N -0.246 119.614 119.914 -0.090 0.000 3.159 158 V HA 1.122 5.242 4.120 -0.000 0.000 0.308 158 V C 0.189 176.237 176.094 -0.076 0.000 1.190 158 V CA -0.111 62.156 62.300 -0.055 0.000 1.037 158 V CB 1.001 32.760 31.823 -0.107 0.000 1.060 158 V HN 2.652 nan 8.190 nan 0.000 0.437 159 G N -0.131 108.645 108.800 -0.040 0.000 2.541 159 G HA2 0.203 4.162 3.960 -0.000 0.000 0.686 159 G HA3 0.203 4.162 3.960 -0.000 0.000 0.686 159 G C -0.554 174.373 174.900 0.045 0.000 1.286 159 G CA 0.186 45.232 45.100 -0.091 0.000 0.894 159 G HN 2.364 nan 8.290 nan 0.000 0.575 160 Y N -0.435 119.782 120.300 -0.139 0.000 3.396 160 Y HA -0.107 4.443 4.550 -0.000 0.000 0.214 160 Y C 2.152 177.981 175.900 -0.118 0.000 1.203 160 Y CA 3.398 61.429 58.100 -0.115 0.000 1.401 160 Y CB -1.016 37.394 38.460 -0.082 0.000 1.409 160 Y HN 2.733 nan 8.280 nan 0.000 0.594 161 G N -1.006 107.777 108.800 -0.029 0.000 2.238 161 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.217 161 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.217 161 G C 0.184 175.170 174.900 0.143 0.000 0.996 161 G CA -0.171 44.966 45.100 0.061 0.000 0.632 161 G HN 0.434 nan 8.290 nan 0.000 0.503 162 I N 3.131 123.766 120.570 0.109 0.000 2.342 162 I HA 0.397 4.567 4.170 -0.000 0.000 0.291 162 I C 0.161 176.353 176.117 0.126 0.000 1.010 162 I CA -0.544 60.825 61.300 0.114 0.000 1.308 162 I CB 1.011 39.064 38.000 0.089 0.000 1.400 162 I HN 0.384 nan 8.210 nan 0.000 0.488 163 D N 6.228 126.721 120.400 0.155 0.000 2.525 163 D HA 0.317 4.957 4.640 -0.000 0.000 0.249 163 D C -1.396 175.080 176.300 0.293 0.000 1.072 163 D CA -0.435 53.673 54.000 0.181 0.000 1.067 163 D CB 2.437 43.310 40.800 0.120 0.000 1.282 163 D HN 0.373 nan 8.370 nan 0.000 0.587 164 Y N -0.461 119.927 120.300 0.146 0.000 2.287 164 Y HA 0.419 4.969 4.550 -0.000 0.000 0.321 164 Y C -0.431 175.536 175.900 0.113 0.000 1.173 164 Y CA -0.336 57.864 58.100 0.166 0.000 1.124 164 Y CB 0.757 39.309 38.460 0.154 0.000 1.201 164 Y HN 0.873 nan 8.280 nan 0.000 0.421 165 A N 5.558 128.206 122.820 -0.286 0.000 2.739 165 A HA -0.241 4.078 4.320 -0.000 0.000 0.296 165 A C 0.796 178.255 177.584 -0.208 0.000 1.488 165 A CA 1.556 53.383 52.037 -0.350 0.000 0.746 165 A CB -2.341 16.261 19.000 -0.663 0.000 1.047 165 A HN 1.801 nan 8.150 nan 0.000 0.477 166 Q N -2.610 117.129 119.800 -0.101 0.000 2.434 166 Q HA -0.273 4.067 4.340 -0.000 0.000 0.299 166 Q C -0.102 175.816 176.000 -0.136 0.000 1.286 166 Q CA 2.018 57.775 55.803 -0.078 0.000 0.872 166 Q CB -1.989 26.709 28.738 -0.067 0.000 1.193 166 Q HN 1.089 nan 8.270 nan 0.000 0.466 167 R N -1.106 119.274 120.500 -0.200 0.000 2.739 167 R HA 0.492 4.832 4.340 -0.000 0.000 0.271 167 R C -0.629 175.423 176.300 -0.413 0.000 1.010 167 R CA -0.625 55.196 56.100 -0.465 0.000 0.897 167 R CB 0.573 30.318 30.300 -0.925 0.000 1.236 167 R HN 0.186 nan 8.270 nan 0.000 0.466 168 Y N -1.783 118.395 120.300 -0.203 0.000 4.897 168 Y HA -0.339 4.211 4.550 -0.000 0.000 0.263 168 Y C 1.610 177.278 175.900 -0.385 0.000 0.945 168 Y CA 1.045 58.924 58.100 -0.369 0.000 1.858 168 Y CB -1.586 36.769 38.460 -0.174 0.000 1.296 168 Y HN 0.723 nan 8.280 nan 0.000 0.490 169 R N 1.183 121.617 120.500 -0.110 0.000 2.170 169 R HA -0.207 4.132 4.340 -0.000 0.000 0.242 169 R C 1.583 177.903 176.300 0.032 0.000 1.145 169 R CA 2.193 58.312 56.100 0.030 0.000 0.984 169 R CB -0.317 30.064 30.300 0.135 0.000 0.869 169 R HN 0.832 nan 8.270 nan 0.000 0.455 170 H N -2.299 116.815 119.070 0.073 0.000 2.551 170 H HA 0.196 4.752 4.556 -0.000 0.000 0.271 170 H C -0.191 175.118 175.328 -0.032 0.000 0.984 170 H CA -0.698 55.379 56.048 0.049 0.000 1.164 170 H CB -0.006 29.788 29.762 0.052 0.000 1.437 170 H HN -0.056 nan 8.280 nan 0.000 0.550 171 L N 3.613 124.672 121.223 -0.275 0.000 2.485 171 L HA 0.085 4.425 4.340 -0.000 0.000 0.275 171 L C -1.166 175.568 176.870 -0.226 0.000 1.207 171 L CA -1.874 52.783 54.840 -0.304 0.000 0.855 171 L CB 0.645 42.340 42.059 -0.608 0.000 1.114 171 L HN 0.234 nan 8.230 nan 0.000 0.485 172 P HA -0.006 nan 4.420 nan 0.000 0.253 172 P C -0.973 176.490 177.300 0.272 0.000 1.260 172 P CA 0.497 63.645 63.100 0.080 0.000 0.800 172 P CB 0.041 31.830 31.700 0.148 0.000 1.162 173 Y N -2.258 118.149 120.300 0.179 0.000 2.609 173 Y HA 0.590 5.140 4.550 -0.000 0.000 0.342 173 Y C -0.421 175.508 175.900 0.049 0.000 1.058 173 Y CA -2.324 55.837 58.100 0.102 0.000 1.055 173 Y CB 0.380 38.855 38.460 0.026 0.000 1.292 173 Y HN -0.384 nan 8.280 nan 0.000 0.476 174 I N 2.584 123.238 120.570 0.141 0.000 2.352 174 I HA 0.459 4.629 4.170 -0.000 0.000 0.290 174 I C 0.608 176.817 176.117 0.152 0.000 1.036 174 I CA -0.050 61.260 61.300 0.016 0.000 1.336 174 I CB 0.471 38.401 38.000 -0.117 0.000 1.407 174 I HN 0.920 nan 8.210 nan 0.000 0.497 175 G N 5.727 114.555 108.800 0.047 0.000 2.489 175 G HA2 0.513 4.473 3.960 -0.000 0.000 0.327 175 G HA3 0.513 4.473 3.960 -0.000 0.000 0.327 175 G C -0.869 173.983 174.900 -0.079 0.000 1.189 175 G CA -0.650 44.503 45.100 0.089 0.000 0.962 175 G HN 0.550 nan 8.290 nan 0.000 0.486 176 K N 0.734 121.074 120.400 -0.099 0.000 2.274 176 K HA 0.526 4.846 4.320 -0.000 0.000 0.262 176 K C -0.680 175.765 176.600 -0.258 0.000 0.961 176 K CA -0.570 55.627 56.287 -0.151 0.000 0.833 176 K CB 1.681 34.130 32.500 -0.085 0.000 1.102 176 K HN 0.210 nan 8.250 nan 0.000 0.436 177 V N 5.644 125.276 119.914 -0.469 0.000 2.530 177 V HA 0.224 4.344 4.120 -0.000 0.000 0.282 177 V C 0.127 176.050 176.094 -0.286 0.000 1.048 177 V CA -0.597 61.323 62.300 -0.633 0.000 0.997 177 V CB 0.949 31.782 31.823 -1.650 0.000 0.987 177 V HN 0.644 nan 8.190 nan 0.000 0.477 178 I N 6.114 126.613 120.570 -0.119 0.000 2.354 178 I HA 0.335 4.505 4.170 -0.000 0.000 0.286 178 I C -0.047 176.118 176.117 0.081 0.000 1.007 178 I CA -0.545 60.753 61.300 -0.003 0.000 1.167 178 I CB 1.423 39.424 38.000 0.001 0.000 1.320 178 I HN 0.451 nan 8.210 nan 0.000 0.458 179 L N 6.761 128.046 121.223 0.104 0.000 2.454 179 L HA 0.258 4.597 4.340 -0.000 0.000 0.284 179 L C 0.352 177.287 176.870 0.109 0.000 1.139 179 L CA -0.262 54.667 54.840 0.149 0.000 0.911 179 L CB -0.155 41.992 42.059 0.146 0.000 1.262 179 L HN 0.347 nan 8.230 nan 0.000 0.453 180 L N 2.123 123.412 121.223 0.108 0.000 2.453 180 L HA 0.135 4.475 4.340 -0.000 0.000 0.272 180 L C 1.088 177.996 176.870 0.065 0.000 1.182 180 L CA 0.074 54.955 54.840 0.068 0.000 0.858 180 L CB 0.001 42.092 42.059 0.052 0.000 1.120 180 L HN 0.680 nan 8.230 nan 0.000 0.474 181 D N 0.000 120.428 120.400 0.046 0.000 6.856 181 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 181 D CA 0.000 54.024 54.000 0.041 0.000 0.868 181 D CB 0.000 40.818 40.800 0.030 0.000 0.688 181 D HN 0.000 nan 8.370 nan 0.000 0.683