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 1ry9_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSNINLVQLV RDSLFTIGCP PSIITDLDSH SAITISLDSM PAINIALVNE DATA SEQUENCE QVMLWANFDA PSDVKLQSSA YNILNLMLMN FSYSINELVE LHRSDEYLQL DATA SEQUENCE RVVIKDDYVH DGIVFAEILH EFYQRMEILN GVL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.358 176.300 0.097 0.000 1.140 1 M CA 0.000 55.339 55.300 0.065 0.000 0.988 1 M CB 0.000 32.621 32.600 0.035 0.000 1.302 2 S N 0.607 116.333 115.700 0.042 0.000 2.636 2 S HA 0.409 4.878 4.470 -0.003 0.000 0.268 2 S C -0.782 173.798 174.600 -0.033 0.000 1.159 2 S CA -0.095 58.090 58.200 -0.025 0.000 0.815 2 S CB 0.990 64.118 63.200 -0.120 0.000 1.130 2 S HN 0.604 nan 8.310 nan 0.000 0.471 3 N N 0.084 118.741 118.700 -0.071 0.000 2.314 3 N HA 0.143 4.881 4.740 -0.003 0.000 0.200 3 N C 0.914 176.392 175.510 -0.054 0.000 1.135 3 N CA -0.105 52.919 53.050 -0.044 0.000 0.835 3 N CB -0.375 38.093 38.487 -0.031 0.000 0.989 3 N HN 0.555 nan 8.380 nan 0.000 0.478 4 I N 1.040 121.573 120.570 -0.061 0.000 2.179 4 I HA -0.177 3.991 4.170 -0.003 0.000 0.242 4 I C 1.682 177.775 176.117 -0.040 0.000 1.088 4 I CA 1.422 62.691 61.300 -0.051 0.000 1.357 4 I CB -0.339 37.630 38.000 -0.050 0.000 1.051 4 I HN 0.262 nan 8.210 nan 0.000 0.409 5 N N -0.122 118.557 118.700 -0.035 0.000 2.188 5 N HA -0.172 4.566 4.740 -0.003 0.000 0.184 5 N C 1.830 177.305 175.510 -0.059 0.000 1.018 5 N CA 1.197 54.227 53.050 -0.033 0.000 0.858 5 N CB -0.114 38.365 38.487 -0.015 0.000 0.989 5 N HN 0.260 nan 8.380 nan 0.000 0.426 6 L N 1.262 122.444 121.223 -0.069 0.000 2.093 6 L HA -0.055 4.283 4.340 -0.003 0.000 0.208 6 L C 2.043 178.853 176.870 -0.100 0.000 1.085 6 L CA 1.176 55.949 54.840 -0.112 0.000 0.755 6 L CB -0.423 41.587 42.059 -0.082 0.000 0.904 6 L HN -0.106 nan 8.230 nan 0.000 0.435 7 V N -0.593 119.285 119.914 -0.060 0.000 2.358 7 V HA -0.304 3.814 4.120 -0.003 0.000 0.246 7 V C 2.569 178.647 176.094 -0.027 0.000 1.047 7 V CA 1.845 64.122 62.300 -0.039 0.000 1.035 7 V CB -0.503 31.302 31.823 -0.030 0.000 0.658 7 V HN 0.566 nan 8.190 nan 0.000 0.452 8 Q N -0.378 119.404 119.800 -0.029 0.000 2.119 8 Q HA -0.198 4.140 4.340 -0.003 0.000 0.201 8 Q C 1.998 177.986 176.000 -0.020 0.000 0.972 8 Q CA 1.771 57.567 55.803 -0.012 0.000 0.847 8 Q CB -0.324 28.404 28.738 -0.017 0.000 0.903 8 Q HN 0.576 nan 8.270 nan 0.000 0.433 9 L N -0.846 120.331 121.223 -0.077 0.000 2.056 9 L HA -0.097 4.242 4.340 -0.003 0.000 0.207 9 L C 1.968 178.787 176.870 -0.085 0.000 1.078 9 L CA 1.455 56.215 54.840 -0.134 0.000 0.749 9 L CB -0.530 41.335 42.059 -0.323 0.000 0.901 9 L HN 0.128 nan 8.230 nan 0.000 0.433 10 V N 1.073 120.943 119.914 -0.074 0.000 2.307 10 V HA -0.263 3.856 4.120 -0.003 0.000 0.245 10 V C 2.824 178.968 176.094 0.082 0.000 1.045 10 V CA 2.141 64.470 62.300 0.048 0.000 1.024 10 V CB -0.938 30.908 31.823 0.038 0.000 0.651 10 V HN 0.641 nan 8.190 nan 0.000 0.449 11 R N 0.364 120.905 120.500 0.068 0.000 2.096 11 R HA -0.172 4.166 4.340 -0.003 0.000 0.235 11 R C 1.736 178.180 176.300 0.241 0.000 1.127 11 R CA 2.018 58.187 56.100 0.114 0.000 0.968 11 R CB -0.765 29.608 30.300 0.122 0.000 0.861 11 R HN 0.367 nan 8.270 nan 0.000 0.440 12 D N 1.035 121.552 120.400 0.196 0.000 2.117 12 D HA -0.083 4.555 4.640 -0.003 0.000 0.197 12 D C 1.994 178.423 176.300 0.214 0.000 0.987 12 D CA 1.652 55.778 54.000 0.209 0.000 0.829 12 D CB -0.214 40.639 40.800 0.088 0.000 0.961 12 D HN 0.210 nan 8.370 nan 0.000 0.460 13 S N 0.234 116.036 115.700 0.170 0.000 2.383 13 S HA -0.098 4.371 4.470 -0.003 0.000 0.229 13 S C 1.847 176.516 174.600 0.116 0.000 1.030 13 S CA 0.420 58.720 58.200 0.166 0.000 1.002 13 S CB -0.068 63.290 63.200 0.264 0.000 0.829 13 S HN 0.191 nan 8.310 nan 0.000 0.467 14 L N 0.189 121.463 121.223 0.085 0.000 2.141 14 L HA 0.038 4.377 4.340 -0.003 0.000 0.209 14 L C 1.894 178.723 176.870 -0.068 0.000 1.094 14 L CA 1.539 56.363 54.840 -0.026 0.000 0.763 14 L CB -1.511 40.486 42.059 -0.103 0.000 0.908 14 L HN 0.303 nan 8.230 nan 0.000 0.437 15 F N 0.337 120.286 119.950 -0.002 0.000 2.171 15 F HA -0.187 4.339 4.527 -0.002 0.000 0.300 15 F C 2.474 178.266 175.800 -0.013 0.000 1.090 15 F CA 1.559 59.554 58.000 -0.008 0.000 1.293 15 F CB -0.572 38.425 39.000 -0.005 0.000 1.013 15 F HN 0.070 nan 8.300 nan 0.000 0.486 16 T N 0.051 114.708 114.554 0.171 0.000 2.904 16 T HA -0.068 4.280 4.350 -0.003 0.000 0.267 16 T C 2.024 176.735 174.700 0.018 0.000 1.059 16 T CA 1.035 63.184 62.100 0.082 0.000 1.137 16 T CB -0.252 68.656 68.868 0.067 0.000 0.879 16 T HN 0.203 nan 8.240 nan 0.000 0.467 17 I N 0.332 120.899 120.570 -0.005 0.000 2.617 17 I HA 0.128 4.296 4.170 -0.003 0.000 0.256 17 I C 2.046 178.124 176.117 -0.065 0.000 1.167 17 I CA 0.835 62.102 61.300 -0.055 0.000 1.469 17 I CB -0.110 37.852 38.000 -0.063 0.000 1.098 17 I HN 0.473 nan 8.210 nan 0.000 0.436 18 G N 0.270 109.036 108.800 -0.057 0.000 2.168 18 G HA2 -0.190 3.769 3.960 -0.003 0.000 0.197 18 G HA3 -0.190 3.769 3.960 -0.003 0.000 0.197 18 G C 0.138 174.974 174.900 -0.106 0.000 0.997 18 G CA -0.179 44.882 45.100 -0.065 0.000 0.658 18 G HN 0.333 nan 8.290 nan 0.000 0.513 19 C N 1.501 120.714 119.300 -0.144 0.000 2.349 19 C HA 0.870 5.328 4.460 -0.003 0.000 0.361 19 C C -1.436 173.388 174.990 -0.277 0.000 1.189 19 C CA -1.530 57.387 59.018 -0.169 0.000 2.155 19 C CB 1.616 29.270 27.740 -0.144 0.000 2.336 19 C HN 0.413 nan 8.230 nan 0.000 0.540 20 P HA 0.314 nan 4.420 nan 0.000 0.282 20 P C -2.364 174.758 177.300 -0.297 0.000 1.259 20 P CA -1.425 61.470 63.100 -0.340 0.000 0.826 20 P CB 0.430 32.012 31.700 -0.197 0.000 1.064 21 P HA -0.036 nan 4.420 nan 0.000 0.253 21 P C 1.196 178.443 177.300 -0.089 0.000 1.281 21 P CA 0.529 63.535 63.100 -0.158 0.000 0.792 21 P CB -0.305 31.349 31.700 -0.078 0.000 1.193 22 S N 0.713 116.355 115.700 -0.097 0.000 2.414 22 S HA -0.098 4.371 4.470 -0.003 0.000 0.227 22 S C 1.915 176.481 174.600 -0.057 0.000 1.022 22 S CA 0.416 58.579 58.200 -0.063 0.000 0.958 22 S CB -1.392 61.772 63.200 -0.059 0.000 0.797 22 S HN 0.299 nan 8.310 nan 0.000 0.493 23 I N -0.477 120.052 120.570 -0.068 0.000 3.176 23 I HA 0.220 4.389 4.170 -0.003 0.000 0.275 23 I C -0.345 175.741 176.117 -0.052 0.000 1.298 23 I CA -0.024 61.242 61.300 -0.057 0.000 1.445 23 I CB -0.488 37.475 38.000 -0.061 0.000 1.075 23 I HN 0.107 nan 8.210 nan 0.000 0.482 24 I N 3.047 123.587 120.570 -0.050 0.000 2.371 24 I HA 0.277 4.445 4.170 -0.003 0.000 0.290 24 I C 0.619 176.714 176.117 -0.038 0.000 1.028 24 I CA 0.133 61.407 61.300 -0.042 0.000 1.345 24 I CB 0.710 38.691 38.000 -0.033 0.000 1.407 24 I HN 0.209 nan 8.210 nan 0.000 0.501 25 T N 2.840 117.369 114.554 -0.042 0.000 2.901 25 T HA 0.826 5.175 4.350 -0.003 0.000 0.293 25 T C -1.107 173.572 174.700 -0.035 0.000 1.084 25 T CA -0.597 61.481 62.100 -0.036 0.000 1.008 25 T CB 2.932 71.778 68.868 -0.037 0.000 1.170 25 T HN 0.681 nan 8.240 nan 0.000 0.509 26 D N 0.593 120.978 120.400 -0.025 0.000 2.683 26 D HA 0.325 4.963 4.640 -0.003 0.000 0.246 26 D C 0.015 176.311 176.300 -0.007 0.000 1.238 26 D CA -0.819 53.171 54.000 -0.018 0.000 0.759 26 D CB 0.261 41.050 40.800 -0.018 0.000 1.349 26 D HN 0.331 nan 8.370 nan 0.000 0.426 27 L N 0.498 121.724 121.223 0.005 0.000 2.127 27 L HA 0.274 4.612 4.340 -0.003 0.000 0.203 27 L C 0.441 177.322 176.870 0.018 0.000 1.080 27 L CA 1.811 56.660 54.840 0.015 0.000 0.768 27 L CB -1.253 40.823 42.059 0.028 0.000 0.924 27 L HN 0.801 nan 8.230 nan 0.000 0.444 28 D N -5.178 115.233 120.400 0.018 0.000 2.992 28 D HA 0.060 4.699 4.640 -0.003 0.000 0.349 28 D C 0.467 176.744 176.300 -0.038 0.000 1.393 28 D CA 0.182 54.189 54.000 0.011 0.000 0.887 28 D CB 0.033 40.870 40.800 0.062 0.000 1.447 28 D HN -0.186 nan 8.370 nan 0.000 0.524 29 S N -1.814 113.810 115.700 -0.126 0.000 2.607 29 S HA -0.053 4.415 4.470 -0.003 0.000 0.224 29 S C 0.299 174.621 174.600 -0.463 0.000 0.969 29 S CA 0.450 58.469 58.200 -0.301 0.000 0.927 29 S CB -0.670 62.293 63.200 -0.394 0.000 0.772 29 S HN 0.539 nan 8.310 nan 0.000 0.533 30 H N 0.883 119.961 119.070 0.012 0.000 3.058 30 H HA 0.342 4.896 4.556 -0.003 0.000 0.266 30 H C 0.808 176.152 175.328 0.026 0.000 1.135 30 H CA 0.366 56.424 56.048 0.017 0.000 1.174 30 H CB 0.379 30.149 29.762 0.014 0.000 1.581 30 H HN 0.576 nan 8.280 nan 0.000 0.553 31 S N 0.726 116.488 115.700 0.104 0.000 2.707 31 S HA 0.649 5.117 4.470 -0.003 0.000 0.276 31 S C 0.580 175.226 174.600 0.077 0.000 1.179 31 S CA -0.410 57.844 58.200 0.091 0.000 0.992 31 S CB 2.118 65.358 63.200 0.067 0.000 1.030 31 S HN 0.269 nan 8.310 nan 0.000 0.554 32 A N 0.436 123.315 122.820 0.099 0.000 2.366 32 A HA 0.581 4.899 4.320 -0.003 0.000 0.249 32 A C -0.029 177.557 177.584 0.004 0.000 1.084 32 A CA -0.622 51.471 52.037 0.094 0.000 0.794 32 A CB -0.473 18.629 19.000 0.170 0.000 1.034 32 A HN 0.776 nan 8.150 nan 0.000 0.491 33 I N 0.319 120.864 120.570 -0.041 0.000 2.498 33 I HA 0.388 4.557 4.170 -0.003 0.000 0.301 33 I C 0.105 176.144 176.117 -0.130 0.000 0.984 33 I CA 0.115 61.376 61.300 -0.064 0.000 1.204 33 I CB 2.130 40.103 38.000 -0.045 0.000 1.362 33 I HN 0.548 nan 8.210 nan 0.000 0.471 34 T N 6.325 120.811 114.554 -0.113 0.000 2.841 34 T HA 0.566 4.915 4.350 -0.003 0.000 0.285 34 T C -0.327 174.312 174.700 -0.103 0.000 0.991 34 T CA -0.348 61.664 62.100 -0.146 0.000 0.966 34 T CB 0.988 69.775 68.868 -0.134 0.000 0.962 34 T HN 0.237 nan 8.240 nan 0.000 0.438 35 I N 2.590 123.098 120.570 -0.104 0.000 2.328 35 I HA 0.286 4.455 4.170 -0.003 0.000 0.287 35 I C 0.594 176.675 176.117 -0.060 0.000 1.012 35 I CA -0.547 60.715 61.300 -0.064 0.000 1.195 35 I CB 1.302 39.279 38.000 -0.037 0.000 1.350 35 I HN 0.478 nan 8.210 nan 0.000 0.464 36 S N 7.019 122.687 115.700 -0.053 0.000 2.549 36 S HA 0.534 5.003 4.470 -0.003 0.000 0.279 36 S C -0.146 174.441 174.600 -0.021 0.000 1.321 36 S CA -0.260 57.912 58.200 -0.047 0.000 1.054 36 S CB 0.482 63.656 63.200 -0.043 0.000 0.899 36 S HN 0.334 nan 8.310 nan 0.000 0.497 37 L N 2.462 123.679 121.223 -0.010 0.000 2.354 37 L HA 0.500 4.839 4.340 -0.003 0.000 0.264 37 L C -0.668 176.214 176.870 0.020 0.000 1.008 37 L CA -1.018 53.844 54.840 0.036 0.000 0.819 37 L CB 1.879 43.996 42.059 0.098 0.000 1.339 37 L HN 0.438 nan 8.230 nan 0.000 0.420 38 D N 0.361 120.785 120.400 0.040 0.000 2.312 38 D HA 0.262 4.900 4.640 -0.003 0.000 0.252 38 D C 0.236 176.552 176.300 0.027 0.000 1.150 38 D CA 0.628 54.643 54.000 0.025 0.000 0.870 38 D CB 0.821 41.637 40.800 0.027 0.000 1.153 38 D HN 0.603 nan 8.370 nan 0.000 0.457 39 S N 1.032 116.736 115.700 0.007 0.000 3.476 39 S HA -0.222 4.246 4.470 -0.003 0.000 0.309 39 S C -0.080 174.514 174.600 -0.011 0.000 1.222 39 S CA 0.700 58.902 58.200 0.003 0.000 0.922 39 S CB -1.055 62.154 63.200 0.014 0.000 1.023 39 S HN 0.592 nan 8.310 nan 0.000 0.591 40 M N -0.481 119.096 119.600 -0.037 0.000 2.578 40 M HA 0.372 4.850 4.480 -0.003 0.000 0.276 40 M C -2.747 173.449 176.300 -0.174 0.000 1.245 40 M CA -1.802 53.440 55.300 -0.096 0.000 0.871 40 M CB 1.958 34.504 32.600 -0.090 0.000 1.722 40 M HN -0.229 nan 8.290 nan 0.000 0.473 41 P HA 0.170 nan 4.420 nan 0.000 0.268 41 P C -1.096 176.043 177.300 -0.269 0.000 1.208 41 P CA -0.151 62.714 63.100 -0.391 0.000 0.777 41 P CB 0.355 31.599 31.700 -0.760 0.000 0.875 42 A N 2.480 125.166 122.820 -0.223 0.000 2.366 42 A HA 0.328 4.647 4.320 -0.003 0.000 0.249 42 A C 0.166 177.635 177.584 -0.192 0.000 1.084 42 A CA -0.350 51.585 52.037 -0.171 0.000 0.794 42 A CB -0.349 18.549 19.000 -0.170 0.000 1.034 42 A HN 0.496 nan 8.150 nan 0.000 0.491 43 I N 2.343 122.835 120.570 -0.129 0.000 2.342 43 I HA 0.151 4.320 4.170 -0.003 0.000 0.291 43 I C -0.175 175.749 176.117 -0.322 0.000 1.010 43 I CA -0.273 60.951 61.300 -0.127 0.000 1.308 43 I CB 0.788 38.797 38.000 0.015 0.000 1.400 43 I HN 0.572 nan 8.210 nan 0.000 0.488 44 N N 8.019 126.343 118.700 -0.628 0.000 2.405 44 N HA 0.629 5.367 4.740 -0.003 0.000 0.299 44 N C -0.831 174.161 175.510 -0.863 0.000 1.075 44 N CA -0.399 52.047 53.050 -1.008 0.000 0.884 44 N CB 2.637 39.876 38.487 -2.080 0.000 1.194 44 N HN 0.399 nan 8.380 nan 0.000 0.491 45 I N 0.992 121.270 120.570 -0.487 0.000 2.534 45 I HA 0.623 4.791 4.170 -0.003 0.000 0.288 45 I C -0.612 175.550 176.117 0.075 0.000 1.077 45 I CA -0.682 60.556 61.300 -0.102 0.000 1.051 45 I CB 1.984 39.978 38.000 -0.010 0.000 1.234 45 I HN 0.478 nan 8.210 nan 0.000 0.425 46 A N 5.735 128.719 122.820 0.273 0.000 2.610 46 A HA 0.732 5.050 4.320 -0.003 0.000 0.291 46 A C -1.894 175.786 177.584 0.160 0.000 1.086 46 A CA -0.534 51.644 52.037 0.235 0.000 0.677 46 A CB 1.895 21.117 19.000 0.369 0.000 1.278 46 A HN 0.514 nan 8.150 nan 0.000 0.414 47 L N 1.884 123.165 121.223 0.097 0.000 2.260 47 L HA 0.477 4.816 4.340 -0.003 0.000 0.289 47 L C -0.759 176.140 176.870 0.049 0.000 1.057 47 L CA 0.008 54.885 54.840 0.061 0.000 0.811 47 L CB 0.727 42.811 42.059 0.042 0.000 1.184 47 L HN 0.454 nan 8.230 nan 0.000 0.429 48 V N 4.832 124.765 119.914 0.031 0.000 2.349 48 V HA 0.333 4.452 4.120 -0.003 0.000 0.284 48 V C 0.353 176.447 176.094 0.001 0.000 1.014 48 V CA -0.853 61.444 62.300 -0.004 0.000 0.826 48 V CB 0.847 32.640 31.823 -0.050 0.000 1.009 48 V HN 0.926 nan 8.190 nan 0.000 0.431 49 N N 4.241 122.943 118.700 0.003 0.000 2.738 49 N HA -0.169 4.570 4.740 -0.003 0.000 0.249 49 N C 0.233 175.753 175.510 0.017 0.000 1.047 49 N CA 0.518 53.572 53.050 0.007 0.000 0.707 49 N CB -0.394 38.093 38.487 0.000 0.000 0.937 49 N HN 0.847 nan 8.380 nan 0.000 0.545 50 E N -2.676 117.538 120.200 0.023 0.000 3.170 50 E HA -0.262 4.086 4.350 -0.003 0.000 0.284 50 E C -0.456 176.165 176.600 0.035 0.000 0.967 50 E CA 1.293 57.711 56.400 0.030 0.000 0.919 50 E CB -1.294 28.424 29.700 0.030 0.000 1.469 50 E HN 0.758 nan 8.360 nan 0.000 0.444 51 Q N -0.265 119.556 119.800 0.035 0.000 2.365 51 Q HA 0.567 4.906 4.340 -0.003 0.000 0.269 51 Q C -0.303 175.730 176.000 0.055 0.000 1.061 51 Q CA -0.770 55.060 55.803 0.045 0.000 0.816 51 Q CB 2.724 31.490 28.738 0.047 0.000 1.325 51 Q HN -0.080 nan 8.270 nan 0.000 0.446 52 V N 3.297 123.253 119.914 0.071 0.000 2.488 52 V HA 0.277 4.396 4.120 -0.003 0.000 0.277 52 V C -0.110 176.065 176.094 0.134 0.000 1.046 52 V CA 0.010 62.370 62.300 0.100 0.000 0.986 52 V CB 0.924 32.810 31.823 0.106 0.000 0.989 52 V HN 0.741 nan 8.190 nan 0.000 0.475 53 M N 5.824 125.517 119.600 0.156 0.000 2.383 53 M HA 0.637 5.115 4.480 -0.003 0.000 0.325 53 M C -1.893 174.560 176.300 0.255 0.000 1.092 53 M CA -0.704 54.699 55.300 0.172 0.000 0.961 53 M CB 1.694 34.365 32.600 0.119 0.000 1.672 53 M HN 0.440 nan 8.290 nan 0.000 0.438 54 L N 4.914 126.190 121.223 0.088 0.000 2.346 54 L HA 0.765 5.103 4.340 -0.003 0.000 0.276 54 L C -1.361 175.517 176.870 0.013 0.000 1.006 54 L CA 0.066 54.803 54.840 -0.171 0.000 0.817 54 L CB 1.728 43.317 42.059 -0.784 0.000 1.272 54 L HN 0.852 nan 8.230 nan 0.000 0.421 55 W N 2.479 123.665 121.300 -0.191 0.000 3.248 55 W HA 0.883 5.541 4.660 -0.003 0.000 0.311 55 W C -1.803 174.816 176.519 0.167 0.000 1.258 55 W CA -1.173 56.217 57.345 0.075 0.000 1.191 55 W CB 1.351 30.829 29.460 0.031 0.000 1.389 55 W HN 0.741 nan 8.180 nan 0.000 0.561 56 A N 2.930 125.961 122.820 0.352 0.000 2.427 56 A HA 0.598 4.916 4.320 -0.003 0.000 0.298 56 A C -1.551 176.096 177.584 0.105 0.000 1.036 56 A CA -0.958 51.122 52.037 0.072 0.000 0.701 56 A CB 1.284 20.333 19.000 0.082 0.000 1.250 56 A HN 0.603 nan 8.150 nan 0.000 0.412 57 N N 1.763 120.380 118.700 -0.138 0.000 2.457 57 N HA 0.469 5.207 4.740 -0.003 0.000 0.250 57 N C -1.441 173.961 175.510 -0.179 0.000 0.982 57 N CA 0.290 53.253 53.050 -0.145 0.000 0.941 57 N CB 0.649 38.772 38.487 -0.607 0.000 1.120 57 N HN 0.517 nan 8.380 nan 0.000 0.505 58 F N 0.316 120.333 119.950 0.112 0.000 2.399 58 F HA 0.198 4.724 4.527 -0.003 0.000 0.334 58 F C 0.999 176.980 175.800 0.302 0.000 1.097 58 F CA -0.895 57.193 58.000 0.147 0.000 1.076 58 F CB 0.962 40.002 39.000 0.067 0.000 1.162 58 F HN 0.184 nan 8.300 nan 0.000 0.495 59 D N 2.239 122.880 120.400 0.402 0.000 2.487 59 D HA 0.179 4.818 4.640 -0.003 0.000 0.243 59 D C 0.025 176.426 176.300 0.169 0.000 1.154 59 D CA 0.262 54.406 54.000 0.241 0.000 0.876 59 D CB 0.800 41.682 40.800 0.136 0.000 1.161 59 D HN 0.593 nan 8.370 nan 0.000 0.478 60 A N 4.816 127.683 122.820 0.079 0.000 2.520 60 A HA 0.307 4.626 4.320 -0.003 0.000 0.245 60 A C -1.771 175.833 177.584 0.033 0.000 1.072 60 A CA -0.882 51.190 52.037 0.059 0.000 0.761 60 A CB -0.204 18.805 19.000 0.016 0.000 1.004 60 A HN 0.383 nan 8.150 nan 0.000 0.499 61 P HA 0.239 nan 4.420 nan 0.000 0.276 61 P C 0.195 177.499 177.300 0.006 0.000 1.244 61 P CA -0.275 62.835 63.100 0.016 0.000 0.801 61 P CB 0.903 32.607 31.700 0.007 0.000 1.006 62 S N -0.111 115.591 115.700 0.003 0.000 2.606 62 S HA -0.017 4.451 4.470 -0.003 0.000 0.257 62 S C 1.076 175.676 174.600 -0.001 0.000 1.327 62 S CA 0.159 58.359 58.200 -0.001 0.000 0.984 62 S CB 0.167 63.366 63.200 -0.001 0.000 0.941 62 S HN 0.523 nan 8.310 nan 0.000 0.576 63 D N -0.171 120.228 120.400 -0.002 0.000 2.117 63 D HA -0.129 4.510 4.640 -0.003 0.000 0.197 63 D C 1.732 178.032 176.300 -0.001 0.000 0.987 63 D CA 1.277 55.276 54.000 -0.002 0.000 0.829 63 D CB -0.312 40.487 40.800 -0.002 0.000 0.961 63 D HN 0.331 nan 8.370 nan 0.000 0.460 64 V N -0.245 119.668 119.914 -0.001 0.000 2.515 64 V HA -0.167 3.951 4.120 -0.003 0.000 0.250 64 V C 2.178 178.272 176.094 -0.001 0.000 1.058 64 V CA 1.839 64.138 62.300 -0.001 0.000 1.064 64 V CB -0.326 31.496 31.823 -0.001 0.000 0.675 64 V HN 0.101 nan 8.190 nan 0.000 0.461 65 K N -0.185 120.214 120.400 -0.001 0.000 2.097 65 K HA -0.111 4.207 4.320 -0.003 0.000 0.205 65 K C 1.832 178.430 176.600 -0.003 0.000 1.050 65 K CA 1.694 57.980 56.287 -0.001 0.000 0.938 65 K CB -0.588 31.912 32.500 -0.000 0.000 0.718 65 K HN 0.387 nan 8.250 nan 0.000 0.442 66 L N 1.380 122.601 121.223 -0.004 0.000 2.083 66 L HA -0.151 4.187 4.340 -0.003 0.000 0.209 66 L C 2.054 178.924 176.870 0.000 0.000 1.083 66 L CA 1.738 56.575 54.840 -0.006 0.000 0.752 66 L CB -0.523 41.533 42.059 -0.005 0.000 0.899 66 L HN 0.325 nan 8.230 nan 0.000 0.433 67 Q N -1.173 118.628 119.800 0.002 0.000 2.061 67 Q HA -0.198 4.140 4.340 -0.003 0.000 0.204 67 Q C 2.232 178.239 176.000 0.010 0.000 0.984 67 Q CA 2.144 57.950 55.803 0.005 0.000 0.846 67 Q CB -0.226 28.513 28.738 0.002 0.000 0.902 67 Q HN 0.725 nan 8.270 nan 0.000 0.421 68 S N -0.767 114.937 115.700 0.008 0.000 2.436 68 S HA 0.023 4.491 4.470 -0.003 0.000 0.228 68 S C 1.868 176.482 174.600 0.023 0.000 1.014 68 S CA 0.873 59.081 58.200 0.012 0.000 0.950 68 S CB 0.150 63.354 63.200 0.006 0.000 0.784 68 S HN 0.042 nan 8.310 nan 0.000 0.504 69 S N 0.989 116.697 115.700 0.013 0.000 2.540 69 S HA 0.530 4.998 4.470 -0.003 0.000 0.218 69 S C 1.954 176.559 174.600 0.008 0.000 0.977 69 S CA 0.255 58.458 58.200 0.006 0.000 0.918 69 S CB -0.003 63.184 63.200 -0.021 0.000 0.806 69 S HN 0.670 nan 8.310 nan 0.000 0.496 70 A N 0.887 123.722 122.820 0.025 0.000 1.892 70 A HA -0.198 4.121 4.320 -0.003 0.000 0.218 70 A C 1.764 179.378 177.584 0.049 0.000 1.188 70 A CA 1.666 53.718 52.037 0.024 0.000 0.631 70 A CB -0.983 18.037 19.000 0.034 0.000 0.822 70 A HN 0.654 nan 8.150 nan 0.000 0.447 71 Y N 0.827 121.107 120.300 -0.034 0.000 2.145 71 Y HA -0.269 4.279 4.550 -0.003 0.000 0.286 71 Y C 2.234 178.111 175.900 -0.038 0.000 1.145 71 Y CA 2.216 60.297 58.100 -0.032 0.000 1.148 71 Y CB -0.381 38.063 38.460 -0.026 0.000 0.981 71 Y HN 0.466 nan 8.280 nan 0.000 0.507 72 N N 0.093 118.718 118.700 -0.124 0.000 2.188 72 N HA -0.170 4.568 4.740 -0.003 0.000 0.184 72 N C 1.690 177.072 175.510 -0.212 0.000 1.018 72 N CA 1.516 54.436 53.050 -0.218 0.000 0.858 72 N CB -0.131 38.302 38.487 -0.090 0.000 0.989 72 N HN 0.350 nan 8.380 nan 0.000 0.426 73 I N 0.226 120.705 120.570 -0.152 0.000 2.252 73 I HA -0.199 3.970 4.170 -0.003 0.000 0.245 73 I C 2.065 178.090 176.117 -0.153 0.000 1.102 73 I CA 0.558 61.768 61.300 -0.150 0.000 1.385 73 I CB -0.064 37.866 38.000 -0.117 0.000 1.064 73 I HN 0.161 nan 8.210 nan 0.000 0.414 74 L N 1.057 122.191 121.223 -0.147 0.000 2.017 74 L HA -0.205 4.134 4.340 -0.003 0.000 0.208 74 L C 2.156 178.920 176.870 -0.176 0.000 1.073 74 L CA 1.893 56.655 54.840 -0.130 0.000 0.745 74 L CB -0.956 41.055 42.059 -0.080 0.000 0.894 74 L HN 0.194 nan 8.230 nan 0.000 0.432 75 N N -0.510 118.011 118.700 -0.297 0.000 2.104 75 N HA -0.207 4.532 4.740 -0.003 0.000 0.190 75 N C 1.797 177.198 175.510 -0.181 0.000 1.024 75 N CA 1.641 54.518 53.050 -0.289 0.000 0.853 75 N CB -0.483 37.735 38.487 -0.448 0.000 1.008 75 N HN 0.354 nan 8.380 nan 0.000 0.424 76 L N 0.646 121.762 121.223 -0.178 0.000 2.017 76 L HA -0.005 4.333 4.340 -0.003 0.000 0.208 76 L C 2.101 178.907 176.870 -0.107 0.000 1.073 76 L CA 1.487 56.244 54.840 -0.140 0.000 0.745 76 L CB -0.525 41.436 42.059 -0.164 0.000 0.894 76 L HN 0.121 nan 8.230 nan 0.000 0.432 77 M N -1.119 118.415 119.600 -0.110 0.000 2.149 77 M HA -0.212 4.266 4.480 -0.003 0.000 0.261 77 M C 1.962 178.230 176.300 -0.053 0.000 1.064 77 M CA 1.679 56.929 55.300 -0.082 0.000 1.102 77 M CB -0.302 32.248 32.600 -0.083 0.000 1.369 77 M HN 0.282 nan 8.290 nan 0.000 0.408 78 L N -0.677 120.512 121.223 -0.058 0.000 2.599 78 L HA 0.061 4.399 4.340 -0.003 0.000 0.230 78 L C 0.554 177.414 176.870 -0.016 0.000 1.141 78 L CA -0.276 54.543 54.840 -0.035 0.000 0.877 78 L CB -0.270 41.763 42.059 -0.043 0.000 1.009 78 L HN 0.311 nan 8.230 nan 0.000 0.447 79 M N 0.578 120.169 119.600 -0.015 0.000 2.219 79 M HA 0.069 4.547 4.480 -0.003 0.000 0.353 79 M C 0.046 176.381 176.300 0.058 0.000 1.304 79 M CA -0.074 55.233 55.300 0.012 0.000 1.115 79 M CB 0.319 32.926 32.600 0.012 0.000 1.664 79 M HN 0.042 nan 8.290 nan 0.000 0.459 80 N N 2.164 120.896 118.700 0.054 0.000 2.479 80 N HA 0.232 4.970 4.740 -0.003 0.000 0.257 80 N C -1.398 174.201 175.510 0.148 0.000 1.232 80 N CA 0.308 53.405 53.050 0.078 0.000 0.920 80 N CB 0.606 39.108 38.487 0.025 0.000 1.105 80 N HN 0.466 nan 8.380 nan 0.000 0.444 81 F N 0.703 120.655 119.950 0.004 0.000 2.716 81 F HA 0.215 4.740 4.527 -0.003 0.000 0.354 81 F C 0.949 176.734 175.800 -0.024 0.000 1.168 81 F CA -0.466 57.553 58.000 0.032 0.000 1.045 81 F CB 0.766 39.821 39.000 0.093 0.000 1.311 81 F HN 0.355 nan 8.300 nan 0.000 0.477 82 S N 3.293 118.746 115.700 -0.412 0.000 2.442 82 S HA -0.183 4.286 4.470 -0.003 0.000 0.236 82 S C 1.165 175.454 174.600 -0.519 0.000 1.007 82 S CA 1.193 59.089 58.200 -0.507 0.000 0.965 82 S CB -0.306 62.430 63.200 -0.773 0.000 0.773 82 S HN 0.760 nan 8.310 nan 0.000 0.504 83 Y N 1.088 121.233 120.300 -0.258 0.000 2.482 83 Y HA 0.325 4.873 4.550 -0.003 0.000 0.270 83 Y C 1.412 177.504 175.900 0.319 0.000 1.152 83 Y CA -0.321 57.732 58.100 -0.079 0.000 1.292 83 Y CB -0.040 38.259 38.460 -0.270 0.000 1.070 83 Y HN 0.096 nan 8.280 nan 0.000 0.528 84 S N 1.198 117.208 115.700 0.516 0.000 2.580 84 S HA 0.133 4.601 4.470 -0.003 0.000 0.274 84 S C 1.512 176.273 174.600 0.268 0.000 1.329 84 S CA -0.623 57.826 58.200 0.415 0.000 1.036 84 S CB 0.433 63.875 63.200 0.403 0.000 0.919 84 S HN 0.439 nan 8.310 nan 0.000 0.515 85 I N 1.828 122.521 120.570 0.206 0.000 2.756 85 I HA -0.025 4.144 4.170 -0.003 0.000 0.262 85 I C 0.974 177.162 176.117 0.118 0.000 1.225 85 I CA 1.195 62.584 61.300 0.148 0.000 1.472 85 I CB -0.502 37.567 38.000 0.115 0.000 1.094 85 I HN 0.634 nan 8.210 nan 0.000 0.454 86 N N 0.646 119.419 118.700 0.121 0.000 2.197 86 N HA 0.032 4.771 4.740 -0.003 0.000 0.228 86 N C 0.454 176.023 175.510 0.099 0.000 1.212 86 N CA 0.084 53.190 53.050 0.093 0.000 0.883 86 N CB -0.100 38.431 38.487 0.074 0.000 1.107 86 N HN 0.532 nan 8.380 nan 0.000 0.519 87 E N -0.540 119.741 120.200 0.134 0.000 3.286 87 E HA -0.177 4.172 4.350 -0.003 0.000 0.292 87 E C -1.179 175.517 176.600 0.161 0.000 0.928 87 E CA 0.565 57.045 56.400 0.134 0.000 0.982 87 E CB -1.005 28.739 29.700 0.074 0.000 1.500 87 E HN 0.504 nan 8.360 nan 0.000 0.441 88 L N -0.600 120.721 121.223 0.163 0.000 2.359 88 L HA 0.628 4.966 4.340 -0.003 0.000 0.256 88 L C -0.126 176.782 176.870 0.064 0.000 1.026 88 L CA -1.261 53.651 54.840 0.121 0.000 0.828 88 L CB 1.960 44.053 42.059 0.057 0.000 1.406 88 L HN -0.216 nan 8.230 nan 0.000 0.413 89 V N 0.510 120.415 119.914 -0.016 0.000 2.481 89 V HA 0.305 4.424 4.120 -0.003 0.000 0.286 89 V C -0.182 175.901 176.094 -0.019 0.000 1.042 89 V CA -0.611 61.635 62.300 -0.091 0.000 0.928 89 V CB 1.542 33.261 31.823 -0.175 0.000 0.986 89 V HN 0.676 nan 8.190 nan 0.000 0.462 90 E N 2.991 123.210 120.200 0.033 0.000 2.248 90 E HA 0.582 4.930 4.350 -0.003 0.000 0.272 90 E C -1.148 175.458 176.600 0.010 0.000 1.008 90 E CA -0.801 55.602 56.400 0.004 0.000 0.856 90 E CB 2.122 31.876 29.700 0.090 0.000 1.120 90 E HN 0.385 nan 8.360 nan 0.000 0.397 91 L N 2.931 124.079 121.223 -0.124 0.000 2.343 91 L HA 0.308 4.646 4.340 -0.003 0.000 0.278 91 L C -1.356 175.408 176.870 -0.177 0.000 0.996 91 L CA -0.271 54.530 54.840 -0.065 0.000 0.831 91 L CB 0.892 42.906 42.059 -0.074 0.000 1.232 91 L HN 0.550 nan 8.230 nan 0.000 0.413 92 H N 4.230 123.328 119.070 0.048 0.000 2.622 92 H HA 0.481 5.035 4.556 -0.003 0.000 0.363 92 H C -0.577 174.790 175.328 0.064 0.000 1.151 92 H CA -0.955 55.120 56.048 0.044 0.000 1.184 92 H CB 2.158 31.944 29.762 0.039 0.000 1.643 92 H HN 0.432 nan 8.280 nan 0.000 0.531 93 R N 1.089 121.690 120.500 0.169 0.000 2.340 93 R HA 0.213 4.551 4.340 -0.003 0.000 0.300 93 R C -0.278 176.113 176.300 0.152 0.000 1.069 93 R CA -0.119 56.062 56.100 0.133 0.000 0.984 93 R CB 0.969 31.318 30.300 0.081 0.000 1.003 93 R HN 0.405 nan 8.270 nan 0.000 0.459 94 S N 2.657 118.457 115.700 0.166 0.000 2.721 94 S HA 0.145 4.613 4.470 -0.003 0.000 0.264 94 S C -0.421 174.295 174.600 0.193 0.000 1.161 94 S CA -0.533 57.762 58.200 0.158 0.000 1.113 94 S CB 0.376 63.674 63.200 0.163 0.000 1.079 94 S HN 0.855 nan 8.310 nan 0.000 0.479 95 D N 2.797 123.267 120.400 0.116 0.000 3.608 95 D HA -0.271 4.368 4.640 -0.003 0.000 0.152 95 D C 0.675 176.974 176.300 -0.001 0.000 0.971 95 D CA 2.162 56.208 54.000 0.078 0.000 1.072 95 D CB -0.619 40.264 40.800 0.138 0.000 0.507 95 D HN 0.764 nan 8.370 nan 0.000 0.520 96 E N 0.110 120.209 120.200 -0.168 0.000 2.359 96 E HA 0.086 4.435 4.350 -0.003 0.000 0.187 96 E C -0.398 175.903 176.600 -0.498 0.000 1.081 96 E CA -0.011 56.177 56.400 -0.354 0.000 0.929 96 E CB -0.048 29.385 29.700 -0.445 0.000 1.086 96 E HN 0.450 nan 8.360 nan 0.000 0.462 97 Y N -0.354 119.991 120.300 0.075 0.000 2.570 97 Y HA 0.458 5.007 4.550 -0.002 0.000 0.345 97 Y C -0.493 175.479 175.900 0.119 0.000 1.014 97 Y CA -1.435 56.728 58.100 0.105 0.000 1.063 97 Y CB 1.371 39.904 38.460 0.122 0.000 1.272 97 Y HN -0.052 nan 8.280 nan 0.000 0.477 98 L N 2.224 123.646 121.223 0.333 0.000 2.280 98 L HA 0.407 4.745 4.340 -0.003 0.000 0.287 98 L C -0.519 176.545 176.870 0.323 0.000 1.023 98 L CA -0.287 54.696 54.840 0.238 0.000 0.819 98 L CB 1.226 43.366 42.059 0.136 0.000 1.212 98 L HN 0.619 nan 8.230 nan 0.000 0.420 99 Q N 3.359 123.335 119.800 0.292 0.000 2.307 99 Q HA 0.430 4.768 4.340 -0.003 0.000 0.262 99 Q C -1.415 174.773 176.000 0.314 0.000 0.961 99 Q CA -0.938 55.065 55.803 0.333 0.000 0.882 99 Q CB 1.654 30.567 28.738 0.292 0.000 1.264 99 Q HN 0.438 nan 8.270 nan 0.000 0.446 100 L N 4.441 125.874 121.223 0.350 0.000 2.292 100 L HA 0.486 4.824 4.340 -0.003 0.000 0.284 100 L C -0.554 176.597 176.870 0.467 0.000 1.065 100 L CA 0.463 55.473 54.840 0.283 0.000 0.806 100 L CB 1.145 43.283 42.059 0.131 0.000 1.175 100 L HN 0.666 nan 8.230 nan 0.000 0.431 101 R N 3.157 123.897 120.500 0.399 0.000 2.626 101 R HA 0.776 5.115 4.340 -0.003 0.000 0.274 101 R C -2.219 174.217 176.300 0.227 0.000 1.031 101 R CA -0.565 55.746 56.100 0.353 0.000 0.898 101 R CB 2.194 32.644 30.300 0.249 0.000 1.222 101 R HN 0.445 nan 8.270 nan 0.000 0.455 102 V N 4.427 124.406 119.914 0.109 0.000 2.888 102 V HA 0.531 4.649 4.120 -0.003 0.000 0.309 102 V C -1.461 174.659 176.094 0.043 0.000 1.114 102 V CA -0.576 61.738 62.300 0.023 0.000 0.940 102 V CB 2.476 34.209 31.823 -0.149 0.000 1.021 102 V HN 0.552 nan 8.190 nan 0.000 0.426 103 V N 7.065 127.032 119.914 0.089 0.000 2.384 103 V HA 0.534 4.653 4.120 -0.003 0.000 0.287 103 V C -0.173 176.024 176.094 0.171 0.000 1.020 103 V CA -0.654 61.711 62.300 0.108 0.000 0.850 103 V CB 1.538 33.412 31.823 0.086 0.000 0.987 103 V HN 0.636 nan 8.190 nan 0.000 0.436 104 I N 4.107 124.798 120.570 0.201 0.000 2.472 104 I HA 0.351 4.519 4.170 -0.003 0.000 0.290 104 I C 0.624 176.888 176.117 0.244 0.000 1.016 104 I CA -0.688 60.787 61.300 0.292 0.000 1.348 104 I CB 1.066 39.270 38.000 0.340 0.000 1.417 104 I HN 0.585 nan 8.210 nan 0.000 0.521 105 K N 3.156 123.737 120.400 0.302 0.000 2.355 105 K HA -0.043 4.275 4.320 -0.003 0.000 0.270 105 K C 0.712 177.341 176.600 0.049 0.000 1.003 105 K CA -0.008 56.373 56.287 0.158 0.000 0.957 105 K CB 0.592 33.177 32.500 0.142 0.000 0.939 105 K HN 0.483 nan 8.250 nan 0.000 0.482 106 D N 2.183 122.577 120.400 -0.009 0.000 2.221 106 D HA -0.172 4.466 4.640 -0.003 0.000 0.204 106 D C 0.441 176.661 176.300 -0.133 0.000 0.982 106 D CA 1.551 55.526 54.000 -0.043 0.000 0.857 106 D CB 0.173 41.003 40.800 0.049 0.000 0.934 106 D HN 0.534 nan 8.370 nan 0.000 0.475 107 D N -1.244 118.993 120.400 -0.272 0.000 2.221 107 D HA -0.182 4.456 4.640 -0.003 0.000 0.204 107 D C 0.545 176.610 176.300 -0.393 0.000 0.982 107 D CA 0.951 54.695 54.000 -0.427 0.000 0.857 107 D CB -0.073 40.208 40.800 -0.865 0.000 0.934 107 D HN 0.477 nan 8.370 nan 0.000 0.475 108 Y N -0.734 119.613 120.300 0.078 0.000 2.636 108 Y HA 0.255 4.804 4.550 -0.002 0.000 0.260 108 Y C 1.138 177.064 175.900 0.044 0.000 1.177 108 Y CA -0.560 57.604 58.100 0.107 0.000 1.209 108 Y CB 0.194 38.788 38.460 0.223 0.000 1.166 108 Y HN -0.075 nan 8.280 nan 0.000 0.531 109 V N -3.691 116.133 119.914 -0.149 0.000 3.085 109 V HA 0.315 4.434 4.120 -0.003 0.000 0.345 109 V C 0.323 176.110 176.094 -0.511 0.000 1.397 109 V CA 0.188 62.295 62.300 -0.323 0.000 1.165 109 V CB -0.389 31.235 31.823 -0.332 0.000 1.153 109 V HN 0.321 nan 8.190 nan 0.000 0.495 110 H N -0.131 118.951 119.070 0.021 0.000 2.785 110 H HA 0.470 5.025 4.556 -0.002 0.000 0.268 110 H C -0.605 174.734 175.328 0.019 0.000 1.153 110 H CA -0.010 56.036 56.048 -0.003 0.000 1.111 110 H CB 1.044 30.806 29.762 0.000 0.000 1.633 110 H HN 0.538 nan 8.280 nan 0.000 0.576 111 D N 0.166 120.634 120.400 0.114 0.000 2.479 111 D HA 0.164 4.802 4.640 -0.003 0.000 0.246 111 D C 1.310 177.679 176.300 0.115 0.000 1.336 111 D CA -0.468 53.600 54.000 0.112 0.000 0.967 111 D CB 1.312 42.194 40.800 0.136 0.000 1.275 111 D HN 0.264 nan 8.370 nan 0.000 0.577 112 G N 2.955 111.809 108.800 0.089 0.000 2.462 112 G HA2 -0.194 3.764 3.960 -0.003 0.000 0.220 112 G HA3 -0.194 3.764 3.960 -0.003 0.000 0.220 112 G C 1.568 176.546 174.900 0.129 0.000 1.121 112 G CA 0.585 45.755 45.100 0.116 0.000 0.758 112 G HN 0.606 nan 8.290 nan 0.000 0.559 113 I N 0.181 120.807 120.570 0.093 0.000 2.286 113 I HA -0.109 4.059 4.170 -0.003 0.000 0.245 113 I C 2.676 178.825 176.117 0.053 0.000 1.104 113 I CA 0.373 61.712 61.300 0.065 0.000 1.397 113 I CB -0.201 37.828 38.000 0.050 0.000 1.072 113 I HN 0.013 nan 8.210 nan 0.000 0.417 114 V N 0.374 120.334 119.914 0.077 0.000 2.358 114 V HA -0.274 3.844 4.120 -0.003 0.000 0.246 114 V C 2.276 178.345 176.094 -0.041 0.000 1.047 114 V CA 1.748 64.069 62.300 0.034 0.000 1.035 114 V CB -0.658 31.243 31.823 0.130 0.000 0.658 114 V HN 0.325 nan 8.190 nan 0.000 0.452 115 F N 1.270 121.172 119.950 -0.079 0.000 2.269 115 F HA -0.090 4.436 4.527 -0.002 0.000 0.301 115 F C 2.231 177.981 175.800 -0.083 0.000 1.082 115 F CA 0.933 58.876 58.000 -0.095 0.000 1.360 115 F CB -0.360 38.617 39.000 -0.039 0.000 1.041 115 F HN 0.082 nan 8.300 nan 0.000 0.512 116 A N -0.264 122.571 122.820 0.024 0.000 1.902 116 A HA -0.233 4.085 4.320 -0.003 0.000 0.217 116 A C 2.064 179.594 177.584 -0.089 0.000 1.181 116 A CA 1.840 53.865 52.037 -0.021 0.000 0.623 116 A CB -0.796 18.212 19.000 0.014 0.000 0.818 116 A HN 0.397 nan 8.150 nan 0.000 0.443 117 E N 0.274 120.393 120.200 -0.136 0.000 2.106 117 E HA -0.106 4.243 4.350 -0.003 0.000 0.192 117 E C 1.659 178.126 176.600 -0.223 0.000 0.984 117 E CA 1.197 57.519 56.400 -0.130 0.000 0.806 117 E CB -0.406 29.206 29.700 -0.147 0.000 0.750 117 E HN 0.646 nan 8.360 nan 0.000 0.458 118 I N 0.043 120.320 120.570 -0.489 0.000 2.179 118 I HA -0.279 3.889 4.170 -0.003 0.000 0.242 118 I C 2.279 178.287 176.117 -0.181 0.000 1.088 118 I CA 0.950 61.948 61.300 -0.503 0.000 1.357 118 I CB -0.255 37.294 38.000 -0.753 0.000 1.051 118 I HN 0.160 nan 8.210 nan 0.000 0.409 119 L N -0.208 120.841 121.223 -0.291 0.000 2.046 119 L HA -0.277 4.061 4.340 -0.003 0.000 0.208 119 L C 2.741 179.684 176.870 0.123 0.000 1.077 119 L CA 1.577 56.364 54.840 -0.088 0.000 0.747 119 L CB -0.858 41.133 42.059 -0.113 0.000 0.896 119 L HN 0.347 nan 8.230 nan 0.000 0.432 120 H N 0.326 119.395 119.070 -0.002 0.000 2.321 120 H HA -0.179 4.376 4.556 -0.003 0.000 0.300 120 H C 2.128 177.551 175.328 0.158 0.000 1.087 120 H CA 2.008 58.084 56.048 0.048 0.000 1.319 120 H CB 0.125 29.878 29.762 -0.014 0.000 1.379 120 H HN 0.311 nan 8.280 nan 0.000 0.501 121 E N -0.927 119.321 120.200 0.082 0.000 2.107 121 E HA -0.133 4.215 4.350 -0.003 0.000 0.191 121 E C 1.924 178.680 176.600 0.261 0.000 0.982 121 E CA 0.806 57.277 56.400 0.119 0.000 0.809 121 E CB -0.207 29.610 29.700 0.194 0.000 0.756 121 E HN 0.462 nan 8.360 nan 0.000 0.459 122 F N 0.475 120.548 119.950 0.204 0.000 2.134 122 F HA -0.267 4.259 4.527 -0.002 0.000 0.299 122 F C 2.284 178.124 175.800 0.068 0.000 1.097 122 F CA 1.443 59.502 58.000 0.099 0.000 1.264 122 F CB -0.170 38.848 39.000 0.030 0.000 1.001 122 F HN 0.024 nan 8.300 nan 0.000 0.479 123 Y N 1.138 121.465 120.300 0.045 0.000 2.165 123 Y HA -0.293 4.256 4.550 -0.003 0.000 0.286 123 Y C 2.470 178.295 175.900 -0.125 0.000 1.155 123 Y CA 2.147 60.222 58.100 -0.042 0.000 1.164 123 Y CB -0.615 37.843 38.460 -0.004 0.000 0.978 123 Y HN 0.172 nan 8.280 nan 0.000 0.513 124 Q N -0.398 119.378 119.800 -0.040 0.000 2.124 124 Q HA -0.197 4.141 4.340 -0.003 0.000 0.202 124 Q C 2.215 178.103 176.000 -0.188 0.000 0.977 124 Q CA 1.346 57.069 55.803 -0.133 0.000 0.850 124 Q CB -0.087 28.565 28.738 -0.144 0.000 0.901 124 Q HN 0.391 nan 8.270 nan 0.000 0.429 125 R N 0.216 120.597 120.500 -0.200 0.000 2.092 125 R HA -0.032 4.306 4.340 -0.003 0.000 0.231 125 R C 2.063 178.166 176.300 -0.327 0.000 1.119 125 R CA 1.147 57.097 56.100 -0.250 0.000 0.970 125 R CB -0.530 29.597 30.300 -0.288 0.000 0.864 125 R HN 0.388 nan 8.270 nan 0.000 0.440 126 M N 0.576 119.948 119.600 -0.381 0.000 2.117 126 M HA -0.140 4.339 4.480 -0.003 0.000 0.262 126 M C 2.029 178.215 176.300 -0.190 0.000 1.065 126 M CA 1.606 56.779 55.300 -0.211 0.000 1.114 126 M CB -0.271 32.227 32.600 -0.170 0.000 1.361 126 M HN 0.149 nan 8.290 nan 0.000 0.408 127 E N 0.516 120.519 120.200 -0.329 0.000 2.085 127 E HA -0.192 4.156 4.350 -0.003 0.000 0.194 127 E C 1.915 178.408 176.600 -0.179 0.000 0.994 127 E CA 1.262 57.499 56.400 -0.271 0.000 0.801 127 E CB -0.179 29.347 29.700 -0.289 0.000 0.743 127 E HN 0.531 nan 8.360 nan 0.000 0.453 128 I N 0.593 121.048 120.570 -0.191 0.000 2.202 128 I HA -0.258 3.910 4.170 -0.003 0.000 0.242 128 I C 2.467 178.462 176.117 -0.203 0.000 1.091 128 I CA 0.522 61.721 61.300 -0.167 0.000 1.368 128 I CB -0.153 37.752 38.000 -0.159 0.000 1.058 128 I HN 0.144 nan 8.210 nan 0.000 0.410 129 L N 1.279 122.322 121.223 -0.300 0.000 2.046 129 L HA -0.224 4.114 4.340 -0.003 0.000 0.208 129 L C 2.123 178.776 176.870 -0.362 0.000 1.077 129 L CA 1.943 56.528 54.840 -0.426 0.000 0.747 129 L CB -1.051 40.551 42.059 -0.762 0.000 0.896 129 L HN 0.213 nan 8.230 nan 0.000 0.432 130 N N -0.330 118.230 118.700 -0.235 0.000 2.149 130 N HA -0.150 4.589 4.740 -0.003 0.000 0.188 130 N C 1.827 177.319 175.510 -0.031 0.000 1.019 130 N CA 1.525 54.578 53.050 0.004 0.000 0.857 130 N CB -0.561 38.002 38.487 0.126 0.000 0.997 130 N HN 0.453 nan 8.380 nan 0.000 0.426 131 G N -0.694 108.065 108.800 -0.068 0.000 2.509 131 G HA2 -0.107 3.851 3.960 -0.003 0.000 0.218 131 G HA3 -0.107 3.851 3.960 -0.003 0.000 0.218 131 G C 1.096 175.966 174.900 -0.049 0.000 1.124 131 G CA 1.131 46.201 45.100 -0.050 0.000 0.776 131 G HN 0.378 nan 8.290 nan 0.000 0.547 132 V N -2.506 117.364 119.914 -0.075 0.000 3.427 132 V HA 0.538 4.656 4.120 -0.003 0.000 0.305 132 V C 0.691 176.752 176.094 -0.055 0.000 1.412 132 V CA -0.433 61.829 62.300 -0.063 0.000 1.086 132 V CB -0.336 31.441 31.823 -0.078 0.000 0.964 132 V HN 0.091 nan 8.190 nan 0.000 0.439 133 L N 0.000 121.194 121.223 -0.049 0.000 2.949 133 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 133 L CA 0.000 54.828 54.840 -0.019 0.000 0.813 133 L CB 0.000 42.056 42.059 -0.006 0.000 0.961 133 L HN 0.000 nan 8.230 nan 0.000 0.502