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 1oxk_1_K DATA FIRST_RESID 2 DATA SEQUENCE STIPSEIINW TILNEIISMD XXXXDFSKGL IIQFIDQAQT TFAQMQRQLD DATA SEQUENCE GEKNLTELDN LGHFLKGSSA ALGLQRIAWV CERIQNLGRK MEHFFPNKTE DATA SEQUENCE LVNTLSDKSI INGINIDEDD EEIKXXXXXX DENSIYLILI AKALNQSRLE DATA SEQUENCE FKLARIELSK YYNTNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.749 174.600 0.249 0.000 1.055 2 S CA 0.000 58.291 58.200 0.152 0.000 1.107 2 S CB 0.000 63.258 63.200 0.097 0.000 0.593 3 T N 0.344 114.952 114.554 0.091 0.000 2.652 3 T HA 0.516 4.866 4.350 0.000 0.000 0.319 3 T C 0.869 175.236 174.700 -0.556 0.000 1.029 3 T CA -0.262 61.792 62.100 -0.075 0.000 0.990 3 T CB -0.029 68.714 68.868 -0.207 0.000 1.098 3 T HN 0.967 nan 8.240 nan 0.000 0.520 4 I N 2.097 121.883 120.570 -1.308 0.000 2.648 4 I HA 0.174 4.344 4.170 0.000 0.000 0.284 4 I C -2.141 173.583 176.117 -0.656 0.000 1.153 4 I CA -2.226 58.094 61.300 -1.634 0.000 1.426 4 I CB 0.790 37.810 38.000 -1.634 0.000 1.381 4 I HN 0.441 nan 8.210 nan 0.000 0.571 5 P HA 0.033 nan 4.420 nan 0.000 0.271 5 P C 0.178 177.370 177.300 -0.180 0.000 1.218 5 P CA -0.104 62.871 63.100 -0.208 0.000 0.780 5 P CB 1.063 32.695 31.700 -0.113 0.000 0.901 6 S N 1.473 117.098 115.700 -0.125 0.000 2.383 6 S HA -0.094 4.376 4.470 0.000 0.000 0.227 6 S C 0.427 174.993 174.600 -0.057 0.000 1.026 6 S CA 0.976 59.121 58.200 -0.091 0.000 0.981 6 S CB -0.351 62.809 63.200 -0.066 0.000 0.818 6 S HN 0.464 nan 8.310 nan 0.000 0.472 7 E N 0.447 120.621 120.200 -0.042 0.000 2.200 7 E HA 0.261 4.611 4.350 0.000 0.000 0.283 7 E C 0.768 177.348 176.600 -0.034 0.000 1.015 7 E CA -0.230 56.161 56.400 -0.016 0.000 0.819 7 E CB 1.152 30.856 29.700 0.007 0.000 1.081 7 E HN 0.353 nan 8.360 nan 0.000 0.397 8 I N 2.514 123.073 120.570 -0.019 0.000 2.163 8 I HA -0.221 3.950 4.170 0.000 0.000 0.243 8 I C 0.900 176.950 176.117 -0.112 0.000 1.085 8 I CA 1.339 62.620 61.300 -0.033 0.000 1.347 8 I CB -0.031 37.967 38.000 -0.002 0.000 1.044 8 I HN 0.431 nan 8.210 nan 0.000 0.408 9 I N 0.978 121.441 120.570 -0.177 0.000 2.406 9 I HA 0.144 4.314 4.170 0.000 0.000 0.290 9 I C -0.163 175.719 176.117 -0.392 0.000 0.999 9 I CA -0.589 60.453 61.300 -0.429 0.000 1.124 9 I CB 1.344 38.837 38.000 -0.845 0.000 1.289 9 I HN 0.046 nan 8.210 nan 0.000 0.441 10 N N 5.892 124.394 118.700 -0.330 0.000 2.448 10 N HA 0.056 4.796 4.740 0.000 0.000 0.250 10 N C 0.410 175.767 175.510 -0.255 0.000 1.136 10 N CA -0.019 52.914 53.050 -0.196 0.000 0.953 10 N CB 0.361 38.775 38.487 -0.122 0.000 1.251 10 N HN 0.528 nan 8.380 nan 0.000 0.502 11 W N 1.923 123.179 121.300 -0.074 0.000 2.392 11 W HA -0.087 4.573 4.660 0.000 0.000 0.279 11 W C 2.061 178.539 176.519 -0.068 0.000 1.225 11 W CA 0.535 57.825 57.345 -0.092 0.000 1.233 11 W CB -0.102 29.301 29.460 -0.094 0.000 1.122 11 W HN 0.407 nan 8.180 nan 0.000 0.561 12 T N 0.741 115.369 114.554 0.124 0.000 2.788 12 T HA -0.192 4.158 4.350 0.000 0.000 0.268 12 T C 1.692 176.410 174.700 0.030 0.000 1.044 12 T CA 1.466 63.610 62.100 0.073 0.000 1.139 12 T CB -0.275 68.620 68.868 0.045 0.000 0.867 12 T HN 0.093 nan 8.240 nan 0.000 0.454 13 I N 0.224 120.782 120.570 -0.021 0.000 2.235 13 I HA -0.053 4.117 4.170 0.000 0.000 0.241 13 I C 2.264 178.347 176.117 -0.056 0.000 1.085 13 I CA 0.730 62.002 61.300 -0.047 0.000 1.378 13 I CB -0.283 37.666 38.000 -0.086 0.000 1.076 13 I HN 0.153 nan 8.210 nan 0.000 0.415 14 L N 1.281 122.428 121.223 -0.126 0.000 2.131 14 L HA -0.163 4.177 4.340 0.000 0.000 0.210 14 L C 2.010 178.882 176.870 0.004 0.000 1.092 14 L CA 1.774 56.526 54.840 -0.146 0.000 0.759 14 L CB -0.950 40.865 42.059 -0.407 0.000 0.903 14 L HN 0.190 nan 8.230 nan 0.000 0.435 15 N N -0.144 118.611 118.700 0.091 0.000 2.272 15 N HA -0.181 4.559 4.740 0.000 0.000 0.185 15 N C 1.728 177.294 175.510 0.094 0.000 1.014 15 N CA 1.009 54.136 53.050 0.129 0.000 0.870 15 N CB -0.160 38.412 38.487 0.140 0.000 0.975 15 N HN 0.426 nan 8.380 nan 0.000 0.433 16 E N 0.556 120.797 120.200 0.067 0.000 2.077 16 E HA -0.056 4.294 4.350 0.000 0.000 0.193 16 E C 2.097 178.757 176.600 0.099 0.000 0.989 16 E CA 0.498 56.938 56.400 0.066 0.000 0.800 16 E CB -0.090 29.636 29.700 0.044 0.000 0.746 16 E HN 0.435 nan 8.360 nan 0.000 0.452 17 I N 0.559 121.195 120.570 0.109 0.000 2.286 17 I HA -0.222 3.948 4.170 0.000 0.000 0.245 17 I C 2.373 178.639 176.117 0.248 0.000 1.104 17 I CA 0.703 62.119 61.300 0.194 0.000 1.397 17 I CB -0.164 37.902 38.000 0.110 0.000 1.072 17 I HN 0.025 nan 8.210 nan 0.000 0.417 18 I N 0.678 121.360 120.570 0.186 0.000 2.361 18 I HA -0.278 3.892 4.170 0.000 0.000 0.251 18 I C 2.630 178.864 176.117 0.196 0.000 1.133 18 I CA 1.521 62.953 61.300 0.221 0.000 1.413 18 I CB -0.374 37.748 38.000 0.204 0.000 1.073 18 I HN 0.305 nan 8.210 nan 0.000 0.424 19 S N 0.541 116.330 115.700 0.147 0.000 2.493 19 S HA -0.127 4.343 4.470 0.000 0.000 0.243 19 S C 1.740 176.400 174.600 0.101 0.000 0.991 19 S CA 0.930 59.195 58.200 0.108 0.000 0.957 19 S CB -0.400 62.847 63.200 0.077 0.000 0.756 19 S HN 0.467 nan 8.310 nan 0.000 0.521 20 M N 1.036 120.720 119.600 0.140 0.000 2.428 20 M HA 0.228 4.708 4.480 0.000 0.000 0.239 20 M C -0.175 176.190 176.300 0.109 0.000 1.121 20 M CA -0.110 55.231 55.300 0.067 0.000 1.019 20 M CB 0.006 32.591 32.600 -0.026 0.000 1.485 20 M HN 0.170 nan 8.290 nan 0.000 0.484 27 F N 3.210 123.186 119.950 0.044 0.000 2.046 27 F HA -0.201 4.326 4.527 0.000 0.000 0.297 27 F C 2.441 178.262 175.800 0.035 0.000 1.123 27 F CA 2.903 60.926 58.000 0.037 0.000 1.199 27 F CB -0.604 38.423 39.000 0.045 0.000 0.972 27 F HN 0.013 nan 8.300 nan 0.000 0.474 28 S N 0.160 115.681 115.700 -0.298 0.000 2.368 28 S HA -0.256 4.214 4.470 0.000 0.000 0.225 28 S C 2.242 176.647 174.600 -0.326 0.000 1.030 28 S CA 1.372 59.357 58.200 -0.359 0.000 0.999 28 S CB -0.920 62.333 63.200 0.088 0.000 0.844 28 S HN 0.544 nan 8.310 nan 0.000 0.459 29 K N 1.497 121.718 120.400 -0.300 0.000 2.032 29 K HA -0.082 4.238 4.320 0.000 0.000 0.209 29 K C 2.360 178.783 176.600 -0.295 0.000 1.048 29 K CA 1.478 57.476 56.287 -0.482 0.000 0.927 29 K CB -1.090 31.164 32.500 -0.410 0.000 0.712 29 K HN 0.498 nan 8.250 nan 0.000 0.441 30 G N 1.703 110.375 108.800 -0.214 0.000 2.440 30 G HA2 -0.275 3.685 3.960 0.000 0.000 0.218 30 G HA3 -0.275 3.685 3.960 0.000 0.000 0.218 30 G C 1.436 176.233 174.900 -0.172 0.000 1.154 30 G CA 0.817 45.828 45.100 -0.148 0.000 0.767 30 G HN 0.291 nan 8.290 nan 0.000 0.552 31 L N 0.599 121.639 121.223 -0.306 0.000 2.083 31 L HA 0.025 4.365 4.340 0.000 0.000 0.209 31 L C 2.563 179.359 176.870 -0.124 0.000 1.083 31 L CA 1.125 55.807 54.840 -0.264 0.000 0.752 31 L CB -0.194 41.578 42.059 -0.479 0.000 0.899 31 L HN 0.117 nan 8.230 nan 0.000 0.433 32 I N -0.860 119.622 120.570 -0.146 0.000 2.353 32 I HA -0.246 3.924 4.170 0.000 0.000 0.248 32 I C 2.464 178.606 176.117 0.041 0.000 1.119 32 I CA 1.304 62.585 61.300 -0.033 0.000 1.417 32 I CB -0.716 37.215 38.000 -0.116 0.000 1.078 32 I HN 0.250 nan 8.210 nan 0.000 0.421 33 I N 0.332 120.877 120.570 -0.041 0.000 2.252 33 I HA -0.321 3.850 4.170 0.000 0.000 0.245 33 I C 2.681 178.800 176.117 0.003 0.000 1.102 33 I CA 1.184 62.474 61.300 -0.017 0.000 1.385 33 I CB -0.329 37.643 38.000 -0.046 0.000 1.064 33 I HN 0.306 nan 8.210 nan 0.000 0.414 34 Q N 0.510 120.308 119.800 -0.004 0.000 2.084 34 Q HA -0.263 4.077 4.340 0.000 0.000 0.202 34 Q C 2.285 178.287 176.000 0.004 0.000 0.978 34 Q CA 1.916 57.718 55.803 -0.001 0.000 0.844 34 Q CB -0.163 28.576 28.738 0.001 0.000 0.898 34 Q HN 0.457 nan 8.270 nan 0.000 0.426 35 F N 0.984 120.895 119.950 -0.064 0.000 2.095 35 F HA -0.231 4.296 4.527 0.000 0.000 0.298 35 F C 1.835 177.629 175.800 -0.009 0.000 1.104 35 F CA 1.496 59.458 58.000 -0.063 0.000 1.232 35 F CB -0.305 38.661 39.000 -0.057 0.000 0.987 35 F HN 0.061 nan 8.300 nan 0.000 0.475 36 I N 0.268 120.798 120.570 -0.068 0.000 2.208 36 I HA -0.329 3.841 4.170 0.000 0.000 0.245 36 I C 2.005 178.062 176.117 -0.099 0.000 1.097 36 I CA 1.665 62.999 61.300 0.056 0.000 1.363 36 I CB -0.569 37.540 38.000 0.180 0.000 1.051 36 I HN 0.136 nan 8.210 nan 0.000 0.413 37 D N 0.141 120.476 120.400 -0.108 0.000 2.117 37 D HA -0.231 4.409 4.640 0.000 0.000 0.198 37 D C 2.038 178.214 176.300 -0.207 0.000 0.982 37 D CA 1.041 54.975 54.000 -0.109 0.000 0.828 37 D CB -0.367 40.397 40.800 -0.060 0.000 0.967 37 D HN 0.388 nan 8.370 nan 0.000 0.464 38 Q N 0.278 119.918 119.800 -0.267 0.000 2.096 38 Q HA -0.153 4.187 4.340 0.000 0.000 0.204 38 Q C 1.999 177.691 176.000 -0.514 0.000 0.982 38 Q CA 1.570 57.205 55.803 -0.280 0.000 0.850 38 Q CB -0.024 28.567 28.738 -0.245 0.000 0.901 38 Q HN 0.215 nan 8.270 nan 0.000 0.422 39 A N 0.566 122.848 122.820 -0.897 0.000 1.873 39 A HA -0.238 4.082 4.320 0.000 0.000 0.215 39 A C 1.934 178.792 177.584 -1.211 0.000 1.186 39 A CA 1.588 52.820 52.037 -1.341 0.000 0.616 39 A CB -0.564 17.320 19.000 -1.860 0.000 0.823 39 A HN 0.516 nan 8.150 nan 0.000 0.442 40 Q N -0.881 118.506 119.800 -0.689 0.000 2.084 40 Q HA -0.137 4.203 4.340 0.000 0.000 0.202 40 Q C 2.183 178.055 176.000 -0.213 0.000 0.978 40 Q CA 1.948 57.579 55.803 -0.287 0.000 0.844 40 Q CB -0.475 28.232 28.738 -0.051 0.000 0.898 40 Q HN 0.657 nan 8.270 nan 0.000 0.426 41 T N 0.341 114.764 114.554 -0.218 0.000 2.746 41 T HA -0.137 4.213 4.350 0.000 0.000 0.267 41 T C 1.943 176.556 174.700 -0.145 0.000 1.039 41 T CA 1.715 63.733 62.100 -0.136 0.000 1.142 41 T CB -0.360 68.445 68.868 -0.105 0.000 0.866 41 T HN 0.329 nan 8.240 nan 0.000 0.444 42 T N 1.714 116.116 114.554 -0.254 0.000 2.777 42 T HA -0.013 4.337 4.350 0.000 0.000 0.266 42 T C 1.543 176.197 174.700 -0.077 0.000 1.040 42 T CA 0.910 62.904 62.100 -0.177 0.000 1.141 42 T CB -0.389 68.345 68.868 -0.222 0.000 0.868 42 T HN 0.255 nan 8.240 nan 0.000 0.444 43 F N 1.669 121.544 119.950 -0.125 0.000 2.234 43 F HA 0.186 4.714 4.527 0.000 0.000 0.299 43 F C 2.587 178.346 175.800 -0.069 0.000 1.087 43 F CA -0.088 57.849 58.000 -0.106 0.000 1.340 43 F CB -1.315 37.601 39.000 -0.139 0.000 1.031 43 F HN 0.146 nan 8.300 nan 0.000 0.500 44 A N -0.308 122.572 122.820 0.100 0.000 1.898 44 A HA -0.193 4.127 4.320 0.000 0.000 0.216 44 A C 2.171 179.769 177.584 0.024 0.000 1.181 44 A CA 1.340 53.407 52.037 0.049 0.000 0.620 44 A CB -0.764 18.247 19.000 0.018 0.000 0.819 44 A HN 0.407 nan 8.150 nan 0.000 0.442 45 Q N -0.903 118.899 119.800 0.004 0.000 2.084 45 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 45 Q C 2.186 178.190 176.000 0.006 0.000 0.978 45 Q CA 1.737 57.534 55.803 -0.010 0.000 0.844 45 Q CB -0.288 28.428 28.738 -0.037 0.000 0.898 45 Q HN 0.708 nan 8.270 nan 0.000 0.426 46 M N -0.120 119.500 119.600 0.033 0.000 2.132 46 M HA -0.218 4.262 4.480 0.000 0.000 0.263 46 M C 2.285 178.596 176.300 0.018 0.000 1.065 46 M CA 1.383 56.703 55.300 0.033 0.000 1.122 46 M CB -0.146 32.495 32.600 0.068 0.000 1.365 46 M HN 0.111 nan 8.290 nan 0.000 0.411 47 Q N 0.686 120.501 119.800 0.026 0.000 2.096 47 Q HA -0.164 4.176 4.340 0.000 0.000 0.204 47 Q C 1.987 177.989 176.000 0.003 0.000 0.982 47 Q CA 1.762 57.572 55.803 0.010 0.000 0.850 47 Q CB -0.256 28.492 28.738 0.017 0.000 0.901 47 Q HN 0.291 nan 8.270 nan 0.000 0.422 48 R N -0.668 119.834 120.500 0.003 0.000 2.083 48 R HA -0.177 4.163 4.340 0.000 0.000 0.237 48 R C 2.088 178.384 176.300 -0.007 0.000 1.137 48 R CA 1.635 57.733 56.100 -0.003 0.000 0.951 48 R CB -0.073 30.222 30.300 -0.008 0.000 0.851 48 R HN 0.362 nan 8.270 nan 0.000 0.434 49 Q N 0.493 120.289 119.800 -0.007 0.000 2.084 49 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 49 Q C 2.268 178.263 176.000 -0.008 0.000 0.978 49 Q CA 1.317 57.114 55.803 -0.010 0.000 0.844 49 Q CB -0.229 28.503 28.738 -0.011 0.000 0.898 49 Q HN 0.412 nan 8.270 nan 0.000 0.426 50 L N 0.652 121.871 121.223 -0.007 0.000 2.093 50 L HA -0.180 4.160 4.340 0.000 0.000 0.208 50 L C 1.553 178.419 176.870 -0.007 0.000 1.085 50 L CA 0.993 55.828 54.840 -0.008 0.000 0.755 50 L CB -0.181 41.870 42.059 -0.013 0.000 0.904 50 L HN 0.086 nan 8.230 nan 0.000 0.435 51 D N -0.893 119.503 120.400 -0.006 0.000 2.333 51 D HA 0.032 4.672 4.640 0.000 0.000 0.208 51 D C 1.324 177.621 176.300 -0.005 0.000 0.984 51 D CA 0.931 54.928 54.000 -0.005 0.000 0.873 51 D CB 0.492 41.290 40.800 -0.004 0.000 0.935 51 D HN 0.348 nan 8.370 nan 0.000 0.521 52 G N 0.139 108.935 108.800 -0.007 0.000 2.851 52 G HA2 -0.012 3.948 3.960 0.000 0.000 0.208 52 G HA3 -0.012 3.948 3.960 0.000 0.000 0.208 52 G C 1.012 175.907 174.900 -0.009 0.000 1.894 52 G CA -0.139 44.956 45.100 -0.008 0.000 0.732 52 G HN 0.034 nan 8.290 nan 0.000 0.802 53 E N 0.297 120.491 120.200 -0.011 0.000 2.160 53 E HA -0.130 4.221 4.350 0.000 0.000 0.195 53 E C 0.226 176.820 176.600 -0.011 0.000 0.991 53 E CA 0.932 57.325 56.400 -0.012 0.000 0.810 53 E CB -0.140 29.551 29.700 -0.016 0.000 0.742 53 E HN 0.364 nan 8.360 nan 0.000 0.466 54 K N 0.610 121.004 120.400 -0.009 0.000 3.071 54 K HA -0.195 4.125 4.320 0.000 0.000 0.265 54 K C -0.466 176.129 176.600 -0.010 0.000 1.060 54 K CA 0.461 56.744 56.287 -0.007 0.000 0.767 54 K CB -1.627 30.872 32.500 -0.002 0.000 1.241 54 K HN 0.110 nan 8.250 nan 0.000 0.486 55 N N 1.499 120.190 118.700 -0.015 0.000 2.415 55 N HA 0.129 4.869 4.740 0.000 0.000 0.246 55 N C 0.875 176.370 175.510 -0.024 0.000 1.078 55 N CA -0.056 52.981 53.050 -0.021 0.000 0.942 55 N CB 0.612 39.084 38.487 -0.024 0.000 1.140 55 N HN 0.203 nan 8.380 nan 0.000 0.501 56 L N 2.057 123.262 121.223 -0.030 0.000 2.201 56 L HA -0.119 4.221 4.340 0.000 0.000 0.212 56 L C 2.054 178.897 176.870 -0.044 0.000 1.105 56 L CA 0.913 55.729 54.840 -0.039 0.000 0.775 56 L CB -0.296 41.726 42.059 -0.063 0.000 0.913 56 L HN 0.486 nan 8.230 nan 0.000 0.440 57 T N -0.968 113.560 114.554 -0.044 0.000 2.857 57 T HA -0.179 4.171 4.350 0.000 0.000 0.266 57 T C 1.798 176.478 174.700 -0.034 0.000 1.048 57 T CA 1.349 63.423 62.100 -0.043 0.000 1.139 57 T CB 0.081 68.922 68.868 -0.044 0.000 0.874 57 T HN 0.225 nan 8.240 nan 0.000 0.455 58 E N 0.887 121.068 120.200 -0.031 0.000 2.107 58 E HA 0.021 4.371 4.350 0.000 0.000 0.191 58 E C 2.042 178.633 176.600 -0.015 0.000 0.982 58 E CA 0.933 57.317 56.400 -0.027 0.000 0.809 58 E CB -0.494 29.188 29.700 -0.030 0.000 0.756 58 E HN 0.452 nan 8.360 nan 0.000 0.459 59 L N 0.730 121.945 121.223 -0.014 0.000 2.042 59 L HA -0.190 4.150 4.340 0.000 0.000 0.210 59 L C 2.311 179.185 176.870 0.006 0.000 1.076 59 L CA 1.588 56.425 54.840 -0.004 0.000 0.749 59 L CB -0.554 41.497 42.059 -0.013 0.000 0.893 59 L HN 0.229 nan 8.230 nan 0.000 0.432 60 D N 0.197 120.594 120.400 -0.005 0.000 2.104 60 D HA -0.207 4.433 4.640 0.000 0.000 0.194 60 D C 1.877 178.204 176.300 0.046 0.000 0.994 60 D CA 1.407 55.411 54.000 0.006 0.000 0.830 60 D CB -0.064 40.725 40.800 -0.019 0.000 0.959 60 D HN 0.180 nan 8.370 nan 0.000 0.452 61 N N -0.074 118.644 118.700 0.030 0.000 2.120 61 N HA -0.091 4.649 4.740 0.000 0.000 0.188 61 N C 2.082 177.667 175.510 0.125 0.000 1.024 61 N CA 0.546 53.630 53.050 0.057 0.000 0.852 61 N CB -0.418 38.068 38.487 -0.001 0.000 1.003 61 N HN 0.310 nan 8.380 nan 0.000 0.424 62 L N 0.134 121.403 121.223 0.077 0.000 2.093 62 L HA -0.033 4.307 4.340 0.000 0.000 0.208 62 L C 2.426 179.390 176.870 0.157 0.000 1.085 62 L CA 1.236 56.140 54.840 0.106 0.000 0.755 62 L CB -0.796 41.293 42.059 0.051 0.000 0.904 62 L HN 0.196 nan 8.230 nan 0.000 0.435 63 G N -1.034 107.833 108.800 0.112 0.000 2.418 63 G HA2 -0.362 3.598 3.960 0.000 0.000 0.217 63 G HA3 -0.362 3.598 3.960 0.000 0.000 0.217 63 G C 1.362 176.328 174.900 0.110 0.000 1.158 63 G CA 1.166 46.323 45.100 0.094 0.000 0.771 63 G HN 0.469 nan 8.290 nan 0.000 0.545 64 H N -0.443 118.669 119.070 0.069 0.000 2.352 64 H HA -0.106 4.450 4.556 0.000 0.000 0.299 64 H C 2.048 177.441 175.328 0.108 0.000 1.097 64 H CA 1.842 57.933 56.048 0.071 0.000 1.311 64 H CB -0.391 29.412 29.762 0.068 0.000 1.377 64 H HN 0.276 nan 8.280 nan 0.000 0.504 65 F N 0.077 120.012 119.950 -0.025 0.000 2.102 65 F HA -0.121 4.406 4.527 0.000 0.000 0.298 65 F C 2.155 177.893 175.800 -0.105 0.000 1.105 65 F CA 1.338 59.292 58.000 -0.077 0.000 1.239 65 F CB -0.624 38.377 39.000 0.002 0.000 0.991 65 F HN 0.314 nan 8.300 nan 0.000 0.474 66 L N 0.755 121.897 121.223 -0.136 0.000 2.240 66 L HA -0.058 4.282 4.340 0.000 0.000 0.211 66 L C 2.372 179.176 176.870 -0.110 0.000 1.106 66 L CA 1.575 56.292 54.840 -0.205 0.000 0.793 66 L CB -1.013 40.991 42.059 -0.092 0.000 0.927 66 L HN 0.173 nan 8.230 nan 0.000 0.446 67 K N -0.756 119.588 120.400 -0.094 0.000 2.063 67 K HA -0.168 4.152 4.320 0.000 0.000 0.208 67 K C 1.966 178.487 176.600 -0.132 0.000 1.048 67 K CA 1.551 57.791 56.287 -0.077 0.000 0.928 67 K CB -0.576 31.879 32.500 -0.074 0.000 0.713 67 K HN 0.462 nan 8.250 nan 0.000 0.442 68 G N -0.257 108.402 108.800 -0.234 0.000 2.418 68 G HA2 -0.216 3.744 3.960 0.000 0.000 0.217 68 G HA3 -0.216 3.744 3.960 0.000 0.000 0.217 68 G C 1.556 176.347 174.900 -0.181 0.000 1.158 68 G CA 0.923 45.888 45.100 -0.226 0.000 0.771 68 G HN 0.310 nan 8.290 nan 0.000 0.545 69 S N 0.623 116.201 115.700 -0.202 0.000 2.345 69 S HA -0.113 4.357 4.470 0.000 0.000 0.219 69 S C 2.874 177.370 174.600 -0.174 0.000 1.031 69 S CA 1.694 59.820 58.200 -0.123 0.000 0.984 69 S CB -0.323 62.862 63.200 -0.024 0.000 0.874 69 S HN 0.622 nan 8.310 nan 0.000 0.451 70 S N 2.286 117.915 115.700 -0.118 0.000 2.356 70 S HA -0.033 4.437 4.470 0.000 0.000 0.223 70 S C 2.087 176.542 174.600 -0.242 0.000 1.032 70 S CA 1.080 59.101 58.200 -0.298 0.000 1.005 70 S CB -0.810 62.374 63.200 -0.027 0.000 0.867 70 S HN 0.517 nan 8.310 nan 0.000 0.449 71 A N 2.208 124.946 122.820 -0.138 0.000 1.933 71 A HA 0.280 4.601 4.320 0.000 0.000 0.218 71 A C 2.511 180.019 177.584 -0.127 0.000 1.175 71 A CA 1.753 53.727 52.037 -0.107 0.000 0.628 71 A CB -1.426 17.535 19.000 -0.066 0.000 0.814 71 A HN 0.864 nan 8.150 nan 0.000 0.444 72 A N -0.599 122.139 122.820 -0.137 0.000 2.019 72 A HA 0.058 4.379 4.320 0.000 0.000 0.219 72 A C 1.941 179.435 177.584 -0.151 0.000 1.164 72 A CA 1.331 53.297 52.037 -0.118 0.000 0.644 72 A CB -0.422 18.520 19.000 -0.097 0.000 0.805 72 A HN 0.470 nan 8.150 nan 0.000 0.449 73 L N -1.577 119.502 121.223 -0.239 0.000 2.592 73 L HA 0.217 4.558 4.340 0.000 0.000 0.227 73 L C 1.616 178.306 176.870 -0.300 0.000 1.127 73 L CA 0.509 55.179 54.840 -0.284 0.000 0.884 73 L CB -0.050 41.751 42.059 -0.430 0.000 1.065 73 L HN 0.563 nan 8.230 nan 0.000 0.457 74 G N 0.757 109.404 108.800 -0.255 0.000 2.143 74 G HA2 -0.274 3.686 3.960 0.000 0.000 0.249 74 G HA3 -0.274 3.686 3.960 0.000 0.000 0.249 74 G C 0.269 175.011 174.900 -0.264 0.000 0.981 74 G CA -0.239 44.714 45.100 -0.246 0.000 0.665 74 G HN 0.263 nan 8.290 nan 0.000 0.528 75 L N 1.350 122.409 121.223 -0.274 0.000 2.399 75 L HA 0.243 4.583 4.340 0.000 0.000 0.257 75 L C 2.010 178.824 176.870 -0.094 0.000 1.236 75 L CA 0.250 54.968 54.840 -0.204 0.000 1.144 75 L CB 0.112 42.015 42.059 -0.259 0.000 1.379 75 L HN 0.555 nan 8.230 nan 0.000 0.414 76 Q N 0.456 120.213 119.800 -0.072 0.000 2.378 76 Q HA -0.069 4.271 4.340 0.000 0.000 0.205 76 Q C 1.636 177.682 176.000 0.077 0.000 0.954 76 Q CA 0.532 56.334 55.803 -0.003 0.000 0.901 76 Q CB 0.081 28.805 28.738 -0.023 0.000 0.981 76 Q HN 0.547 nan 8.270 nan 0.000 0.483 77 R N 0.652 121.192 120.500 0.066 0.000 2.075 77 R HA 0.083 4.423 4.340 0.000 0.000 0.226 77 R C 2.253 178.704 176.300 0.251 0.000 1.114 77 R CA 1.233 57.413 56.100 0.133 0.000 0.972 77 R CB -0.169 30.174 30.300 0.072 0.000 0.869 77 R HN 0.266 nan 8.270 nan 0.000 0.437 78 I N 0.802 121.498 120.570 0.210 0.000 2.208 78 I HA -0.286 3.884 4.170 0.000 0.000 0.245 78 I C 2.606 178.858 176.117 0.226 0.000 1.097 78 I CA 1.323 62.777 61.300 0.257 0.000 1.363 78 I CB -0.457 37.717 38.000 0.290 0.000 1.051 78 I HN 0.202 nan 8.210 nan 0.000 0.413 79 A N 0.195 123.114 122.820 0.165 0.000 1.908 79 A HA -0.286 4.034 4.320 0.000 0.000 0.218 79 A C 2.111 179.800 177.584 0.176 0.000 1.181 79 A CA 1.770 53.882 52.037 0.125 0.000 0.627 79 A CB -1.243 17.797 19.000 0.066 0.000 0.818 79 A HN 0.669 nan 8.150 nan 0.000 0.445 80 W N 0.628 121.963 121.300 0.058 0.000 2.354 80 W HA -0.184 4.476 4.660 0.000 0.000 0.315 80 W C 2.027 178.618 176.519 0.121 0.000 1.206 80 W CA 2.419 59.809 57.345 0.074 0.000 1.290 80 W CB -0.411 29.086 29.460 0.063 0.000 1.152 80 W HN 0.103 nan 8.180 nan 0.000 0.489 81 V N 0.387 120.509 119.914 0.347 0.000 2.332 81 V HA -0.397 3.723 4.120 0.000 0.000 0.248 81 V C 2.366 178.459 176.094 -0.002 0.000 1.055 81 V CA 1.947 64.355 62.300 0.181 0.000 1.038 81 V CB -1.476 30.555 31.823 0.347 0.000 0.651 81 V HN 0.398 nan 8.190 nan 0.000 0.450 82 C N -0.127 119.207 119.300 0.057 0.000 2.413 82 C HA -0.206 4.255 4.460 0.000 0.000 0.276 82 C C 2.814 177.777 174.990 -0.045 0.000 1.248 82 C CA 1.565 60.597 59.018 0.024 0.000 1.742 82 C CB -0.901 26.873 27.740 0.056 0.000 2.017 82 C HN 0.730 nan 8.230 nan 0.000 0.481 83 E N 0.441 120.585 120.200 -0.094 0.000 2.106 83 E HA -0.165 4.185 4.350 0.000 0.000 0.192 83 E C 2.413 178.896 176.600 -0.194 0.000 0.984 83 E CA 1.031 57.352 56.400 -0.130 0.000 0.806 83 E CB -0.022 29.587 29.700 -0.152 0.000 0.750 83 E HN 0.452 nan 8.360 nan 0.000 0.458 84 R N 0.290 120.601 120.500 -0.315 0.000 2.075 84 R HA -0.082 4.258 4.340 0.000 0.000 0.232 84 R C 2.474 178.687 176.300 -0.144 0.000 1.126 84 R CA 1.167 57.111 56.100 -0.261 0.000 0.963 84 R CB -0.676 29.459 30.300 -0.274 0.000 0.858 84 R HN 0.368 nan 8.270 nan 0.000 0.435 85 I N 1.445 121.925 120.570 -0.151 0.000 2.208 85 I HA -0.333 3.837 4.170 0.000 0.000 0.245 85 I C 2.589 178.667 176.117 -0.066 0.000 1.097 85 I CA 1.498 62.726 61.300 -0.120 0.000 1.363 85 I CB -0.315 37.630 38.000 -0.092 0.000 1.051 85 I HN 0.237 nan 8.210 nan 0.000 0.413 86 Q N 0.311 120.082 119.800 -0.049 0.000 2.084 86 Q HA -0.236 4.104 4.340 0.000 0.000 0.202 86 Q C 1.932 177.910 176.000 -0.037 0.000 0.978 86 Q CA 1.921 57.709 55.803 -0.026 0.000 0.844 86 Q CB -0.253 28.483 28.738 -0.003 0.000 0.898 86 Q HN 0.561 nan 8.270 nan 0.000 0.426 87 N N 0.122 118.796 118.700 -0.043 0.000 2.216 87 N HA -0.072 4.668 4.740 0.000 0.000 0.183 87 N C 1.672 177.174 175.510 -0.012 0.000 1.017 87 N CA 0.633 53.666 53.050 -0.028 0.000 0.861 87 N CB 0.036 38.508 38.487 -0.024 0.000 0.986 87 N HN 0.102 nan 8.380 nan 0.000 0.428 88 L N -0.221 121.006 121.223 0.007 0.000 2.046 88 L HA -0.082 4.258 4.340 0.000 0.000 0.208 88 L C 2.408 179.272 176.870 -0.010 0.000 1.077 88 L CA 1.285 56.171 54.840 0.077 0.000 0.747 88 L CB -0.761 41.337 42.059 0.065 0.000 0.896 88 L HN 0.292 nan 8.230 nan 0.000 0.432 89 G N -0.435 108.336 108.800 -0.048 0.000 2.448 89 G HA2 -0.214 3.747 3.960 0.000 0.000 0.219 89 G HA3 -0.214 3.747 3.960 0.000 0.000 0.219 89 G C 1.674 176.485 174.900 -0.147 0.000 1.127 89 G CA 0.262 45.311 45.100 -0.085 0.000 0.766 89 G HN 0.309 nan 8.290 nan 0.000 0.552 90 R N -0.127 120.294 120.500 -0.132 0.000 2.310 90 R HA 0.196 4.536 4.340 0.000 0.000 0.202 90 R C 0.508 176.677 176.300 -0.218 0.000 0.933 90 R CA 0.044 56.059 56.100 -0.141 0.000 1.054 90 R CB 0.054 30.306 30.300 -0.080 0.000 0.985 90 R HN 0.198 nan 8.270 nan 0.000 0.489 91 K N -0.427 119.755 120.400 -0.363 0.000 3.117 91 K HA -0.186 4.134 4.320 0.000 0.000 0.269 91 K C 0.370 176.904 176.600 -0.110 0.000 1.098 91 K CA 0.563 56.504 56.287 -0.577 0.000 0.785 91 K CB -0.730 31.298 32.500 -0.787 0.000 1.242 91 K HN 0.168 nan 8.250 nan 0.000 0.491 92 M N -0.062 119.525 119.600 -0.022 0.000 2.465 92 M HA 0.117 4.598 4.480 0.000 0.000 0.249 92 M C 0.182 176.537 176.300 0.091 0.000 1.130 92 M CA 1.066 56.389 55.300 0.038 0.000 1.067 92 M CB -0.044 32.562 32.600 0.010 0.000 1.394 92 M HN 0.158 nan 8.290 nan 0.000 0.483 93 E N 0.096 120.382 120.200 0.143 0.000 2.340 93 E HA 0.258 4.608 4.350 0.000 0.000 0.273 93 E C -0.256 176.470 176.600 0.209 0.000 0.891 93 E CA -0.323 56.147 56.400 0.115 0.000 0.757 93 E CB 1.622 31.383 29.700 0.101 0.000 1.231 93 E HN 0.283 nan 8.360 nan 0.000 0.439 94 H N 1.203 120.292 119.070 0.033 0.000 2.750 94 H HA 0.348 4.904 4.556 0.000 0.000 0.239 94 H C -1.005 173.946 175.328 -0.628 0.000 1.210 94 H CA -0.376 55.509 56.048 -0.273 0.000 0.936 94 H CB -0.104 29.419 29.762 -0.399 0.000 2.074 94 H HN 0.222 nan 8.280 nan 0.000 0.622 95 F N 0.952 120.937 119.950 0.058 0.000 2.626 95 F HA 0.580 5.107 4.527 0.000 0.000 0.311 95 F C -1.146 174.770 175.800 0.193 0.000 1.088 95 F CA -1.291 56.764 58.000 0.091 0.000 0.949 95 F CB 2.403 41.415 39.000 0.019 0.000 1.322 95 F HN 0.051 nan 8.300 nan 0.000 0.461 96 F N 2.864 122.949 119.950 0.225 0.000 2.604 96 F HA 0.657 5.184 4.527 0.000 0.000 0.316 96 F C -2.860 173.035 175.800 0.159 0.000 1.136 96 F CA -2.269 55.826 58.000 0.158 0.000 0.989 96 F CB 1.769 40.825 39.000 0.094 0.000 1.258 96 F HN 0.169 nan 8.300 nan 0.000 0.451 97 P HA 0.190 nan 4.420 nan 0.000 0.272 97 P C -1.184 176.046 177.300 -0.115 0.000 1.230 97 P CA -0.199 62.760 63.100 -0.236 0.000 0.788 97 P CB 0.475 32.005 31.700 -0.284 0.000 0.949 98 N N 0.128 118.823 118.700 -0.007 0.000 2.347 98 N HA 0.082 4.822 4.740 0.000 0.000 0.253 98 N C 0.850 176.382 175.510 0.037 0.000 1.274 98 N CA -0.297 52.785 53.050 0.055 0.000 0.941 98 N CB 0.431 38.949 38.487 0.051 0.000 1.200 98 N HN 0.240 nan 8.380 nan 0.000 0.514 99 K N -1.018 119.423 120.400 0.067 0.000 2.097 99 K HA -0.113 4.207 4.320 0.000 0.000 0.206 99 K C 1.283 177.899 176.600 0.026 0.000 1.049 99 K CA 1.567 57.891 56.287 0.062 0.000 0.933 99 K CB -0.294 32.245 32.500 0.067 0.000 0.717 99 K HN 0.671 nan 8.250 nan 0.000 0.442 100 T N 0.897 115.461 114.554 0.016 0.000 2.708 100 T HA -0.121 4.229 4.350 0.000 0.000 0.266 100 T C 1.390 176.080 174.700 -0.016 0.000 1.037 100 T CA 1.459 63.560 62.100 0.002 0.000 1.146 100 T CB -0.141 68.729 68.868 0.003 0.000 0.865 100 T HN 0.364 nan 8.240 nan 0.000 0.435 101 E N 0.381 120.565 120.200 -0.025 0.000 2.085 101 E HA -0.106 4.244 4.350 0.000 0.000 0.194 101 E C 2.006 178.565 176.600 -0.069 0.000 0.994 101 E CA 0.841 57.212 56.400 -0.049 0.000 0.801 101 E CB -0.109 29.556 29.700 -0.059 0.000 0.743 101 E HN 0.187 nan 8.360 nan 0.000 0.453 102 L N 0.168 121.352 121.223 -0.065 0.000 2.131 102 L HA -0.092 4.248 4.340 0.000 0.000 0.206 102 L C 2.504 179.339 176.870 -0.059 0.000 1.087 102 L CA 1.150 55.939 54.840 -0.085 0.000 0.767 102 L CB -0.814 41.213 42.059 -0.053 0.000 0.917 102 L HN 0.157 nan 8.230 nan 0.000 0.441 103 V N -2.517 117.382 119.914 -0.025 0.000 2.809 103 V HA -0.071 4.049 4.120 0.000 0.000 0.256 103 V C 1.954 178.030 176.094 -0.030 0.000 1.080 103 V CA 1.257 63.547 62.300 -0.017 0.000 1.102 103 V CB -0.703 31.122 31.823 0.003 0.000 0.705 103 V HN 0.348 nan 8.190 nan 0.000 0.475 104 N N 1.778 120.455 118.700 -0.038 0.000 2.573 104 N HA -0.071 4.669 4.740 0.000 0.000 0.187 104 N C 1.764 177.241 175.510 -0.054 0.000 1.107 104 N CA 1.696 54.722 53.050 -0.040 0.000 0.918 104 N CB -0.303 38.162 38.487 -0.038 0.000 0.966 104 N HN 0.884 nan 8.380 nan 0.000 0.448 105 T N -2.573 111.936 114.554 -0.075 0.000 3.107 105 T HA 0.193 4.543 4.350 0.000 0.000 0.249 105 T C 0.822 175.476 174.700 -0.077 0.000 1.096 105 T CA -0.217 61.827 62.100 -0.093 0.000 1.012 105 T CB -0.079 68.699 68.868 -0.151 0.000 0.977 105 T HN -0.026 nan 8.240 nan 0.000 0.527 106 L N 3.108 124.299 121.223 -0.054 0.000 2.490 106 L HA 0.128 4.469 4.340 0.000 0.000 0.274 106 L C 2.055 178.909 176.870 -0.026 0.000 1.201 106 L CA -0.269 54.549 54.840 -0.036 0.000 0.869 106 L CB 0.581 42.630 42.059 -0.016 0.000 1.123 106 L HN 0.360 nan 8.230 nan 0.000 0.484 107 S N 0.630 116.318 115.700 -0.019 0.000 2.383 107 S HA -0.155 4.315 4.470 0.000 0.000 0.229 107 S C 0.564 175.165 174.600 0.001 0.000 1.030 107 S CA 0.981 59.176 58.200 -0.008 0.000 1.002 107 S CB -0.072 63.131 63.200 0.004 0.000 0.829 107 S HN 0.751 nan 8.310 nan 0.000 0.467 108 D N 0.313 120.717 120.400 0.008 0.000 2.389 108 D HA 0.335 4.975 4.640 0.000 0.000 0.256 108 D C 0.179 176.485 176.300 0.010 0.000 1.239 108 D CA -0.454 53.553 54.000 0.011 0.000 0.925 108 D CB 1.248 42.061 40.800 0.023 0.000 1.145 108 D HN 0.123 nan 8.370 nan 0.000 0.542 109 K N 1.295 121.697 120.400 0.004 0.000 2.365 109 K HA -0.086 4.234 4.320 0.000 0.000 0.199 109 K C 1.592 178.197 176.600 0.007 0.000 1.045 109 K CA 0.944 57.233 56.287 0.003 0.000 0.962 109 K CB 0.270 32.769 32.500 -0.003 0.000 0.759 109 K HN 0.388 nan 8.250 nan 0.000 0.469 110 S N 0.964 116.670 115.700 0.009 0.000 2.419 110 S HA -0.191 4.279 4.470 0.000 0.000 0.235 110 S C 1.864 176.473 174.600 0.015 0.000 1.019 110 S CA 0.926 59.132 58.200 0.010 0.000 0.982 110 S CB -0.492 62.714 63.200 0.009 0.000 0.789 110 S HN 0.441 nan 8.310 nan 0.000 0.490 111 I N 0.144 120.725 120.570 0.019 0.000 2.623 111 I HA -0.127 4.043 4.170 0.000 0.000 0.261 111 I C 1.603 177.733 176.117 0.021 0.000 1.204 111 I CA 1.144 62.459 61.300 0.024 0.000 1.444 111 I CB -0.077 37.941 38.000 0.031 0.000 1.094 111 I HN 0.304 nan 8.210 nan 0.000 0.451 112 I N 0.241 120.821 120.570 0.018 0.000 3.427 112 I HA -0.026 4.144 4.170 0.000 0.000 0.288 112 I C 0.686 176.811 176.117 0.014 0.000 1.249 112 I CA 0.258 61.568 61.300 0.017 0.000 1.421 112 I CB -0.285 37.725 38.000 0.015 0.000 1.086 112 I HN 0.144 nan 8.210 nan 0.000 0.448 113 N N 1.000 119.708 118.700 0.013 0.000 2.454 113 N HA 0.284 5.024 4.740 0.000 0.000 0.260 113 N C 1.002 176.519 175.510 0.012 0.000 1.218 113 N CA 0.805 53.861 53.050 0.011 0.000 0.904 113 N CB 0.243 38.735 38.487 0.009 0.000 1.065 113 N HN 0.303 nan 8.380 nan 0.000 0.462 114 G N 1.404 110.210 108.800 0.011 0.000 2.147 114 G HA2 -0.244 3.716 3.960 0.000 0.000 0.244 114 G HA3 -0.244 3.716 3.960 0.000 0.000 0.244 114 G C -0.053 174.855 174.900 0.013 0.000 1.005 114 G CA 0.446 45.553 45.100 0.011 0.000 0.713 114 G HN 0.683 nan 8.290 nan 0.000 0.515 115 I N -3.234 117.345 120.570 0.014 0.000 2.802 115 I HA 0.673 4.844 4.170 0.000 0.000 0.298 115 I C -0.597 175.530 176.117 0.017 0.000 1.176 115 I CA -1.688 59.622 61.300 0.016 0.000 1.025 115 I CB 2.071 40.082 38.000 0.018 0.000 1.243 115 I HN -0.023 nan 8.210 nan 0.000 0.424 116 N N 4.844 123.554 118.700 0.017 0.000 2.408 116 N HA 0.305 5.045 4.740 0.000 0.000 0.257 116 N C 0.679 176.202 175.510 0.022 0.000 1.064 116 N CA -0.673 52.388 53.050 0.018 0.000 0.952 116 N CB 0.964 39.462 38.487 0.017 0.000 1.093 116 N HN 0.835 nan 8.380 nan 0.000 0.490 117 I N -0.816 119.767 120.570 0.023 0.000 3.001 117 I HA 0.079 4.249 4.170 0.000 0.000 0.268 117 I C -0.160 175.976 176.117 0.030 0.000 1.267 117 I CA 0.940 62.257 61.300 0.028 0.000 1.472 117 I CB 0.048 38.065 38.000 0.029 0.000 1.089 117 I HN 0.215 nan 8.210 nan 0.000 0.468 118 D N 1.132 121.548 120.400 0.026 0.000 2.369 118 D HA -0.031 4.609 4.640 0.000 0.000 0.211 118 D C 1.754 178.067 176.300 0.022 0.000 1.077 118 D CA 0.293 54.308 54.000 0.025 0.000 0.842 118 D CB 0.349 41.163 40.800 0.023 0.000 0.947 118 D HN 0.495 nan 8.370 nan 0.000 0.509 119 E N 1.094 121.308 120.200 0.023 0.000 2.114 119 E HA -0.199 4.151 4.350 0.000 0.000 0.199 119 E C 0.513 177.128 176.600 0.024 0.000 1.008 119 E CA 1.346 57.760 56.400 0.023 0.000 0.810 119 E CB 0.218 29.933 29.700 0.025 0.000 0.739 119 E HN -0.000 nan 8.360 nan 0.000 0.456 120 D N 0.667 121.082 120.400 0.026 0.000 2.342 120 D HA 0.037 4.678 4.640 0.000 0.000 0.221 120 D C -0.652 175.653 176.300 0.009 0.000 1.101 120 D CA 0.045 54.060 54.000 0.025 0.000 0.837 120 D CB -0.091 40.733 40.800 0.039 0.000 0.938 120 D HN 0.155 nan 8.370 nan 0.000 0.508 121 D N 1.600 122.005 120.400 0.008 0.000 2.414 121 D HA 0.106 4.746 4.640 0.000 0.000 0.242 121 D C 0.673 176.973 176.300 -0.000 0.000 1.129 121 D CA 0.616 54.617 54.000 0.001 0.000 0.885 121 D CB 1.216 42.021 40.800 0.009 0.000 1.198 121 D HN -0.029 nan 8.370 nan 0.000 0.437 122 E N 0.923 121.118 120.200 -0.009 0.000 2.336 122 E HA 0.323 4.673 4.350 0.000 0.000 0.267 122 E C -0.146 176.450 176.600 -0.007 0.000 0.906 122 E CA -0.672 55.725 56.400 -0.006 0.000 0.781 122 E CB 2.199 31.894 29.700 -0.009 0.000 1.261 122 E HN 0.557 nan 8.360 nan 0.000 0.436 123 E N 1.210 121.408 120.200 -0.004 0.000 2.370 123 E HA 0.743 5.093 4.350 0.000 0.000 0.259 123 E C -0.021 176.576 176.600 -0.006 0.000 0.947 123 E CA -0.804 55.593 56.400 -0.004 0.000 0.809 123 E CB 1.748 31.448 29.700 0.000 0.000 1.300 123 E HN 0.441 nan 8.360 nan 0.000 0.419 124 I N -4.290 116.276 120.570 -0.006 0.000 3.516 124 I HA 0.942 5.112 4.170 0.000 0.000 0.302 124 I C -0.497 175.617 176.117 -0.004 0.000 1.143 124 I CA -0.956 60.340 61.300 -0.006 0.000 1.003 124 I CB 1.568 39.563 38.000 -0.009 0.000 1.347 124 I HN 0.931 nan 8.210 nan 0.000 0.486 133 E N 2.140 122.358 120.200 0.029 0.000 2.097 133 E HA -0.230 4.120 4.350 0.000 0.000 0.196 133 E C 0.868 177.545 176.600 0.128 0.000 1.000 133 E CA 1.128 57.567 56.400 0.065 0.000 0.804 133 E CB 0.250 30.002 29.700 0.086 0.000 0.740 133 E HN 0.333 nan 8.360 nan 0.000 0.454 134 N N 0.174 118.946 118.700 0.120 0.000 2.364 134 N HA -0.087 4.653 4.740 0.000 0.000 0.183 134 N C 1.723 177.310 175.510 0.128 0.000 1.022 134 N CA 0.795 53.946 53.050 0.167 0.000 0.883 134 N CB -0.272 38.261 38.487 0.077 0.000 0.965 134 N HN 0.018 nan 8.380 nan 0.000 0.438 135 S N 0.993 116.720 115.700 0.044 0.000 2.359 135 S HA -0.059 4.411 4.470 0.000 0.000 0.224 135 S C 1.981 176.555 174.600 -0.043 0.000 1.035 135 S CA 0.756 58.956 58.200 0.000 0.000 1.018 135 S CB -0.245 62.943 63.200 -0.020 0.000 0.876 135 S HN 0.325 nan 8.310 nan 0.000 0.448 136 I N 0.140 120.633 120.570 -0.128 0.000 2.151 136 I HA -0.274 3.896 4.170 0.000 0.000 0.243 136 I C 2.092 178.022 176.117 -0.312 0.000 1.080 136 I CA 1.696 62.819 61.300 -0.296 0.000 1.339 136 I CB -0.615 37.058 38.000 -0.545 0.000 1.039 136 I HN 0.287 nan 8.210 nan 0.000 0.409 137 Y N 0.557 120.833 120.300 -0.040 0.000 2.220 137 Y HA -0.090 4.460 4.550 0.000 0.000 0.291 137 Y C 2.416 178.290 175.900 -0.045 0.000 1.129 137 Y CA 0.907 58.985 58.100 -0.037 0.000 1.161 137 Y CB -0.631 37.809 38.460 -0.033 0.000 0.997 137 Y HN 0.034 nan 8.280 nan 0.000 0.522 138 L N -0.504 120.782 121.223 0.105 0.000 2.046 138 L HA -0.239 4.101 4.340 0.000 0.000 0.208 138 L C 2.206 179.075 176.870 -0.001 0.000 1.077 138 L CA 1.398 56.261 54.840 0.039 0.000 0.747 138 L CB -0.592 41.484 42.059 0.028 0.000 0.896 138 L HN 0.242 nan 8.230 nan 0.000 0.432 139 I N -0.481 120.079 120.570 -0.016 0.000 2.226 139 I HA -0.312 3.859 4.170 0.000 0.000 0.245 139 I C 2.370 178.469 176.117 -0.031 0.000 1.100 139 I CA 1.319 62.604 61.300 -0.026 0.000 1.374 139 I CB -0.143 37.837 38.000 -0.032 0.000 1.057 139 I HN 0.224 nan 8.210 nan 0.000 0.413 140 L N 0.097 121.299 121.223 -0.035 0.000 2.093 140 L HA -0.182 4.159 4.340 0.000 0.000 0.208 140 L C 2.454 179.238 176.870 -0.142 0.000 1.085 140 L CA 1.293 56.111 54.840 -0.036 0.000 0.755 140 L CB -0.343 41.718 42.059 0.003 0.000 0.904 140 L HN 0.194 nan 8.230 nan 0.000 0.435 141 I N -0.173 120.330 120.570 -0.111 0.000 2.286 141 I HA -0.277 3.893 4.170 0.000 0.000 0.248 141 I C 2.773 178.792 176.117 -0.162 0.000 1.115 141 I CA 1.086 62.291 61.300 -0.159 0.000 1.392 141 I CB -0.402 37.555 38.000 -0.073 0.000 1.065 141 I HN 0.197 nan 8.210 nan 0.000 0.418 142 A N 0.673 123.433 122.820 -0.099 0.000 1.902 142 A HA -0.276 4.045 4.320 0.000 0.000 0.217 142 A C 2.382 179.910 177.584 -0.094 0.000 1.181 142 A CA 1.961 53.950 52.037 -0.079 0.000 0.623 142 A CB -0.537 18.437 19.000 -0.042 0.000 0.818 142 A HN 0.346 nan 8.150 nan 0.000 0.443 143 K N -0.396 119.951 120.400 -0.089 0.000 2.063 143 K HA -0.109 4.211 4.320 0.000 0.000 0.208 143 K C 2.116 178.629 176.600 -0.145 0.000 1.048 143 K CA 1.288 57.550 56.287 -0.042 0.000 0.928 143 K CB -0.315 32.224 32.500 0.066 0.000 0.713 143 K HN 0.381 nan 8.250 nan 0.000 0.442 144 A N 1.030 123.546 122.820 -0.506 0.000 1.930 144 A HA -0.115 4.205 4.320 0.000 0.000 0.217 144 A C 1.986 179.391 177.584 -0.297 0.000 1.175 144 A CA 1.092 52.649 52.037 -0.799 0.000 0.627 144 A CB -0.509 17.720 19.000 -1.285 0.000 0.815 144 A HN 0.383 nan 8.150 nan 0.000 0.443 145 L N 0.553 121.633 121.223 -0.238 0.000 2.046 145 L HA -0.163 4.177 4.340 0.000 0.000 0.208 145 L C 1.811 178.542 176.870 -0.233 0.000 1.077 145 L CA 2.203 56.912 54.840 -0.219 0.000 0.747 145 L CB -0.894 41.071 42.059 -0.157 0.000 0.896 145 L HN 0.317 nan 8.230 nan 0.000 0.432 146 N N -0.309 118.311 118.700 -0.132 0.000 2.069 146 N HA -0.251 4.489 4.740 0.000 0.000 0.191 146 N C 1.856 177.344 175.510 -0.036 0.000 1.031 146 N CA 1.535 54.539 53.050 -0.077 0.000 0.852 146 N CB -0.357 38.119 38.487 -0.018 0.000 1.018 146 N HN 0.473 nan 8.380 nan 0.000 0.423 147 Q N 0.983 120.806 119.800 0.039 0.000 2.061 147 Q HA 0.002 4.342 4.340 0.000 0.000 0.204 147 Q C 1.908 177.953 176.000 0.076 0.000 0.984 147 Q CA 1.708 57.597 55.803 0.142 0.000 0.846 147 Q CB -0.443 28.520 28.738 0.375 0.000 0.902 147 Q HN 0.224 nan 8.270 nan 0.000 0.421 148 S N 0.057 115.741 115.700 -0.027 0.000 2.383 148 S HA -0.163 4.307 4.470 0.000 0.000 0.229 148 S C 1.820 176.293 174.600 -0.212 0.000 1.030 148 S CA 1.374 59.516 58.200 -0.096 0.000 1.002 148 S CB -0.256 62.776 63.200 -0.280 0.000 0.829 148 S HN 0.392 nan 8.310 nan 0.000 0.467 149 R N 0.337 120.626 120.500 -0.351 0.000 2.081 149 R HA -0.045 4.295 4.340 0.000 0.000 0.235 149 R C 2.365 178.712 176.300 0.079 0.000 1.131 149 R CA 1.234 57.216 56.100 -0.197 0.000 0.960 149 R CB -0.551 29.645 30.300 -0.173 0.000 0.856 149 R HN 0.294 nan 8.270 nan 0.000 0.436 150 L N 1.466 122.723 121.223 0.055 0.000 2.017 150 L HA -0.151 4.189 4.340 0.000 0.000 0.208 150 L C 1.917 178.864 176.870 0.127 0.000 1.073 150 L CA 1.891 56.783 54.840 0.086 0.000 0.745 150 L CB -0.356 41.746 42.059 0.071 0.000 0.894 150 L HN 0.056 nan 8.230 nan 0.000 0.432 151 E N -0.694 119.600 120.200 0.156 0.000 2.110 151 E HA -0.252 4.099 4.350 0.000 0.000 0.193 151 E C 2.103 178.864 176.600 0.268 0.000 0.988 151 E CA 1.334 57.847 56.400 0.188 0.000 0.804 151 E CB -0.548 29.279 29.700 0.212 0.000 0.745 151 E HN 0.552 nan 8.360 nan 0.000 0.458 152 F N 2.143 122.197 119.950 0.173 0.000 2.102 152 F HA -0.145 4.382 4.527 0.000 0.000 0.298 152 F C 2.344 178.245 175.800 0.168 0.000 1.105 152 F CA 1.576 59.722 58.000 0.244 0.000 1.239 152 F CB -0.203 39.026 39.000 0.382 0.000 0.991 152 F HN -0.121 nan 8.300 nan 0.000 0.474 153 K N 0.378 120.827 120.400 0.081 0.000 2.026 153 K HA -0.166 4.154 4.320 0.000 0.000 0.208 153 K C 2.201 178.780 176.600 -0.034 0.000 1.048 153 K CA 1.901 58.153 56.287 -0.058 0.000 0.929 153 K CB -0.388 32.124 32.500 0.020 0.000 0.713 153 K HN 0.378 nan 8.250 nan 0.000 0.439 154 L N 0.437 121.678 121.223 0.029 0.000 2.042 154 L HA -0.190 4.150 4.340 0.000 0.000 0.210 154 L C 2.679 179.565 176.870 0.026 0.000 1.076 154 L CA 1.290 56.150 54.840 0.032 0.000 0.749 154 L CB -0.720 41.368 42.059 0.050 0.000 0.893 154 L HN 0.306 nan 8.230 nan 0.000 0.432 155 A N 0.309 123.151 122.820 0.037 0.000 1.908 155 A HA -0.228 4.093 4.320 0.000 0.000 0.218 155 A C 2.406 179.989 177.584 -0.001 0.000 1.181 155 A CA 1.680 53.734 52.037 0.029 0.000 0.627 155 A CB -0.515 18.540 19.000 0.092 0.000 0.818 155 A HN 0.332 nan 8.150 nan 0.000 0.445 156 R N -0.676 119.776 120.500 -0.080 0.000 2.081 156 R HA -0.077 4.263 4.340 0.000 0.000 0.235 156 R C 2.033 178.325 176.300 -0.014 0.000 1.131 156 R CA 1.606 57.646 56.100 -0.100 0.000 0.960 156 R CB -0.535 29.611 30.300 -0.256 0.000 0.856 156 R HN 0.590 nan 8.270 nan 0.000 0.436 157 I N 0.980 121.546 120.570 -0.007 0.000 2.127 157 I HA -0.287 3.883 4.170 0.000 0.000 0.241 157 I C 2.349 178.509 176.117 0.073 0.000 1.075 157 I CA 1.374 62.692 61.300 0.030 0.000 1.334 157 I CB -0.270 37.745 38.000 0.026 0.000 1.040 157 I HN 0.174 nan 8.210 nan 0.000 0.405 158 E N 0.677 120.928 120.200 0.084 0.000 2.051 158 E HA -0.194 4.156 4.350 0.000 0.000 0.192 158 E C 2.372 179.095 176.600 0.205 0.000 0.991 158 E CA 1.251 57.735 56.400 0.141 0.000 0.799 158 E CB -0.360 29.423 29.700 0.137 0.000 0.748 158 E HN 0.506 nan 8.360 nan 0.000 0.449 159 L N 0.916 122.245 121.223 0.176 0.000 2.083 159 L HA -0.160 4.180 4.340 0.000 0.000 0.209 159 L C 2.620 179.711 176.870 0.368 0.000 1.083 159 L CA 0.882 55.894 54.840 0.286 0.000 0.752 159 L CB -0.343 41.845 42.059 0.214 0.000 0.899 159 L HN 0.015 nan 8.230 nan 0.000 0.433 160 S N 0.164 115.995 115.700 0.218 0.000 2.368 160 S HA -0.213 4.257 4.470 0.000 0.000 0.225 160 S C 1.884 176.587 174.600 0.172 0.000 1.030 160 S CA 1.837 60.146 58.200 0.181 0.000 0.999 160 S CB -0.167 63.089 63.200 0.094 0.000 0.844 160 S HN 0.503 nan 8.310 nan 0.000 0.459 161 K N 0.296 120.787 120.400 0.152 0.000 2.057 161 K HA -0.171 4.149 4.320 0.000 0.000 0.207 161 K C 2.032 178.698 176.600 0.109 0.000 1.049 161 K CA 1.667 58.020 56.287 0.111 0.000 0.931 161 K CB -0.621 31.937 32.500 0.097 0.000 0.714 161 K HN 0.403 nan 8.250 nan 0.000 0.440 162 Y N 0.633 120.969 120.300 0.060 0.000 2.242 162 Y HA -0.153 4.397 4.550 0.000 0.000 0.291 162 Y C 1.071 176.886 175.900 -0.142 0.000 1.137 162 Y CA 1.294 59.362 58.100 -0.053 0.000 1.181 162 Y CB 0.026 38.477 38.460 -0.014 0.000 0.989 162 Y HN 0.041 nan 8.280 nan 0.000 0.527 163 Y N 0.818 121.190 120.300 0.119 0.000 2.461 163 Y HA 0.138 4.688 4.550 0.000 0.000 0.277 163 Y C 0.567 176.452 175.900 -0.024 0.000 1.182 163 Y CA 0.008 58.124 58.100 0.027 0.000 1.276 163 Y CB -0.419 38.120 38.460 0.131 0.000 1.087 163 Y HN 0.130 nan 8.280 nan 0.000 0.519 164 N N 0.985 119.728 118.700 0.072 0.000 2.721 164 N HA -0.213 4.528 4.740 0.000 0.000 0.249 164 N C -0.215 175.336 175.510 0.068 0.000 1.072 164 N CA 1.589 54.662 53.050 0.038 0.000 0.710 164 N CB -1.181 37.302 38.487 -0.006 0.000 0.993 164 N HN 0.345 nan 8.380 nan 0.000 0.547 165 T N -0.460 114.156 114.554 0.103 0.000 3.047 165 T HA 0.248 4.598 4.350 0.000 0.000 0.340 165 T C -1.248 173.494 174.700 0.071 0.000 1.421 165 T CA -0.714 61.431 62.100 0.075 0.000 1.090 165 T CB 0.754 69.663 68.868 0.069 0.000 1.292 165 T HN 0.095 nan 8.240 nan 0.000 0.480 166 N N 3.577 122.302 118.700 0.042 0.000 2.416 166 N HA 0.424 5.164 4.740 0.000 0.000 0.271 166 N C -0.265 175.255 175.510 0.017 0.000 1.245 166 N CA 0.156 53.224 53.050 0.030 0.000 0.940 166 N CB 0.073 38.570 38.487 0.018 0.000 1.175 166 N HN 0.448 nan 8.380 nan 0.000 0.483 167 L N 0.000 121.233 121.223 0.016 0.000 2.949 167 L HA 0.000 4.340 4.340 0.000 0.000 0.249 167 L CA 0.000 54.836 54.840 -0.006 0.000 0.813 167 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 167 L HN 0.000 nan 8.230 nan 0.000 0.502