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 1eys_1_H DATA FIRST_RESID 7 DATA SEQUENCE HYIDAAQITI WAFWLFFFGL IIYLRREDKR EGYPLDSXXX XXXXXXXXXX DATA SEQUENCE XXPDLPDPKT FVLPHNGGTV VAPRVEAPVA VNATPFSPAP GSPLVPNGDP DATA SEQUENCE MLSGFGPAAS PDRPKHCDLT FEGLPKIVPM RVAKEFSIAE GDPDPRGMTV DATA SEQUENCE VGLDGEVAGT VSDVWVDRSE PQIRYLEVEV AANKKKVLLP IGFSRFDKKA DATA SEQUENCE RKVKVDAIKA AHFANVPTLS NPDQVTLYEE DKVCAYYAGG KLYATAERAG DATA SEQUENCE PLL 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 7 H HA 0.000 nan 4.556 nan 0.000 0.296 7 H C 0.000 175.252 175.328 -0.126 0.000 0.993 7 H CA 0.000 55.975 56.048 -0.122 0.000 1.023 7 H CB 0.000 29.751 29.762 -0.018 0.000 1.292 8 Y N 1.575 121.359 120.300 -0.859 0.000 2.471 8 Y HA 0.143 4.692 4.550 -0.000 0.000 0.321 8 Y C 0.495 176.200 175.900 -0.324 0.000 1.195 8 Y CA -0.315 57.458 58.100 -0.545 0.000 1.272 8 Y CB 0.097 38.175 38.460 -0.636 0.000 1.097 8 Y HN 0.138 nan 8.280 nan 0.000 0.507 9 I N 1.883 122.406 120.570 -0.079 0.000 2.416 9 I HA 0.062 4.232 4.170 -0.000 0.000 0.288 9 I C 0.132 176.212 176.117 -0.062 0.000 1.051 9 I CA -0.624 60.663 61.300 -0.022 0.000 1.375 9 I CB 0.123 38.166 38.000 0.071 0.000 1.407 9 I HN 0.294 nan 8.210 nan 0.000 0.516 10 D N 3.981 124.315 120.400 -0.109 0.000 2.326 10 D HA 0.565 5.204 4.640 -0.000 0.000 0.248 10 D C 0.814 177.025 176.300 -0.148 0.000 1.001 10 D CA -0.729 53.209 54.000 -0.102 0.000 0.961 10 D CB 1.366 42.116 40.800 -0.083 0.000 1.183 10 D HN 0.440 nan 8.370 nan 0.000 0.502 11 A N 0.781 123.536 122.820 -0.109 0.000 2.019 11 A HA 0.014 4.334 4.320 -0.000 0.000 0.219 11 A C 2.144 179.643 177.584 -0.143 0.000 1.164 11 A CA 1.774 53.743 52.037 -0.112 0.000 0.644 11 A CB -1.294 17.664 19.000 -0.070 0.000 0.805 11 A HN 0.700 nan 8.150 nan 0.000 0.449 12 A N -0.979 121.759 122.820 -0.137 0.000 1.972 12 A HA -0.182 4.137 4.320 -0.000 0.000 0.219 12 A C 2.126 179.586 177.584 -0.207 0.000 1.169 12 A CA 1.675 53.628 52.037 -0.140 0.000 0.635 12 A CB -0.451 18.483 19.000 -0.110 0.000 0.810 12 A HN 0.655 nan 8.150 nan 0.000 0.446 13 Q N -0.540 119.084 119.800 -0.293 0.000 1.967 13 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 13 Q C 2.030 177.550 176.000 -0.800 0.000 0.985 13 Q CA 1.863 57.350 55.803 -0.525 0.000 0.839 13 Q CB -0.353 28.037 28.738 -0.580 0.000 0.906 13 Q HN 0.819 nan 8.270 nan 0.000 0.423 14 I N -0.735 119.413 120.570 -0.703 0.000 2.800 14 I HA -0.184 3.986 4.170 -0.000 0.000 0.266 14 I C 1.399 177.442 176.117 -0.124 0.000 1.249 14 I CA 1.666 62.692 61.300 -0.456 0.000 1.458 14 I CB -0.169 37.739 38.000 -0.154 0.000 1.093 14 I HN 0.048 nan 8.210 nan 0.000 0.466 15 T N 0.380 114.852 114.554 -0.137 0.000 3.035 15 T HA 0.204 4.554 4.350 -0.000 0.000 0.259 15 T C 1.816 176.531 174.700 0.024 0.000 1.078 15 T CA 0.561 62.644 62.100 -0.029 0.000 1.132 15 T CB -0.045 68.784 68.868 -0.064 0.000 0.900 15 T HN 0.235 nan 8.240 nan 0.000 0.480 16 I N 0.064 120.619 120.570 -0.025 0.000 2.617 16 I HA 0.003 4.173 4.170 -0.000 0.000 0.256 16 I C 1.783 178.140 176.117 0.401 0.000 1.167 16 I CA 0.640 61.989 61.300 0.081 0.000 1.469 16 I CB -0.700 37.339 38.000 0.064 0.000 1.098 16 I HN 0.330 nan 8.210 nan 0.000 0.436 17 W N 1.222 122.666 121.300 0.241 0.000 2.407 17 W HA -0.027 4.633 4.660 -0.000 0.000 0.305 17 W C 2.782 179.462 176.519 0.269 0.000 1.196 17 W CA 1.102 58.615 57.345 0.280 0.000 1.311 17 W CB -1.501 28.069 29.460 0.184 0.000 1.135 17 W HN 0.099 nan 8.180 nan 0.000 0.514 18 A N 0.150 123.236 122.820 0.444 0.000 1.892 18 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 18 A C 1.968 179.752 177.584 0.333 0.000 1.188 18 A CA 1.845 54.076 52.037 0.323 0.000 0.631 18 A CB -1.449 17.686 19.000 0.225 0.000 0.822 18 A HN 0.209 nan 8.150 nan 0.000 0.447 19 F N -0.808 119.237 119.950 0.158 0.000 2.011 19 F HA -0.235 4.292 4.527 -0.000 0.000 0.296 19 F C 2.146 178.121 175.800 0.292 0.000 1.144 19 F CA 1.997 60.058 58.000 0.102 0.000 1.185 19 F CB -0.994 37.893 39.000 -0.189 0.000 0.961 19 F HN 0.411 nan 8.300 nan 0.000 0.485 20 W N 0.014 121.459 121.300 0.242 0.000 2.292 20 W HA -0.287 4.373 4.660 -0.001 0.000 0.304 20 W C 2.231 178.846 176.519 0.159 0.000 1.228 20 W CA 0.577 58.022 57.345 0.167 0.000 1.241 20 W CB -0.651 28.964 29.460 0.258 0.000 1.142 20 W HN 0.152 nan 8.180 nan 0.000 0.520 21 L N -1.179 120.293 121.223 0.416 0.000 2.056 21 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 21 L C 2.151 179.179 176.870 0.264 0.000 1.078 21 L CA 1.675 56.705 54.840 0.316 0.000 0.749 21 L CB -1.247 40.972 42.059 0.267 0.000 0.901 21 L HN 0.060 nan 8.230 nan 0.000 0.433 22 F N -1.624 118.375 119.950 0.081 0.000 2.259 22 F HA -0.211 4.316 4.527 -0.001 0.000 0.298 22 F C 2.210 178.003 175.800 -0.011 0.000 1.088 22 F CA 0.884 58.890 58.000 0.009 0.000 1.358 22 F CB -0.280 38.703 39.000 -0.028 0.000 1.040 22 F HN 0.078 nan 8.300 nan 0.000 0.505 23 F N 0.411 120.205 119.950 -0.259 0.000 2.051 23 F HA -0.176 4.351 4.527 -0.000 0.000 0.296 23 F C 2.328 178.075 175.800 -0.089 0.000 1.122 23 F CA 1.853 59.689 58.000 -0.274 0.000 1.201 23 F CB -1.362 37.537 39.000 -0.168 0.000 0.978 23 F HN 0.120 nan 8.300 nan 0.000 0.472 24 F N 0.643 120.547 119.950 -0.078 0.000 2.087 24 F HA -0.208 4.318 4.527 -0.001 0.000 0.299 24 F C 2.348 178.006 175.800 -0.237 0.000 1.100 24 F CA 1.821 59.734 58.000 -0.146 0.000 1.226 24 F CB -0.844 38.151 39.000 -0.009 0.000 0.983 24 F HN 0.045 nan 8.300 nan 0.000 0.479 25 G N 0.234 108.890 108.800 -0.239 0.000 2.432 25 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.219 25 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.219 25 G C 1.413 176.043 174.900 -0.450 0.000 1.135 25 G CA 0.909 45.786 45.100 -0.373 0.000 0.767 25 G HN 0.424 nan 8.290 nan 0.000 0.550 26 L N 0.753 121.608 121.223 -0.613 0.000 1.988 26 L HA 0.037 4.377 4.340 -0.000 0.000 0.207 26 L C 2.622 179.282 176.870 -0.351 0.000 1.071 26 L CA 1.272 55.782 54.840 -0.551 0.000 0.744 26 L CB -0.479 41.163 42.059 -0.695 0.000 0.893 26 L HN 0.065 nan 8.230 nan 0.000 0.433 27 I N 0.115 120.386 120.570 -0.499 0.000 2.113 27 I HA -0.376 3.794 4.170 -0.000 0.000 0.242 27 I C 2.686 178.628 176.117 -0.293 0.000 1.057 27 I CA 1.855 62.921 61.300 -0.390 0.000 1.314 27 I CB -1.224 36.522 38.000 -0.423 0.000 1.022 27 I HN 0.333 nan 8.210 nan 0.000 0.408 28 I N -0.198 120.155 120.570 -0.361 0.000 2.087 28 I HA -0.417 3.753 4.170 -0.000 0.000 0.240 28 I C 2.738 178.729 176.117 -0.211 0.000 1.054 28 I CA 2.057 63.162 61.300 -0.325 0.000 1.311 28 I CB -0.643 37.090 38.000 -0.445 0.000 1.024 28 I HN 0.213 nan 8.210 nan 0.000 0.402 29 Y N 1.468 121.603 120.300 -0.276 0.000 2.151 29 Y HA -0.271 4.279 4.550 -0.001 0.000 0.284 29 Y C 2.236 178.035 175.900 -0.168 0.000 1.166 29 Y CA 1.731 59.709 58.100 -0.202 0.000 1.163 29 Y CB -0.391 37.955 38.460 -0.189 0.000 0.974 29 Y HN 0.053 nan 8.280 nan 0.000 0.511 30 L N -0.221 120.833 121.223 -0.282 0.000 2.093 30 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 30 L C 2.475 179.171 176.870 -0.290 0.000 1.085 30 L CA 0.964 55.605 54.840 -0.332 0.000 0.755 30 L CB -0.476 41.502 42.059 -0.135 0.000 0.904 30 L HN 0.118 nan 8.230 nan 0.000 0.435 31 R N 0.089 120.443 120.500 -0.243 0.000 2.235 31 R HA -0.048 4.292 4.340 -0.000 0.000 0.213 31 R C 2.186 178.330 176.300 -0.260 0.000 1.059 31 R CA 0.734 56.705 56.100 -0.214 0.000 0.997 31 R CB -0.335 29.855 30.300 -0.183 0.000 0.884 31 R HN 0.363 nan 8.270 nan 0.000 0.462 32 R N 0.323 120.647 120.500 -0.294 0.000 2.100 32 R HA 0.007 4.346 4.340 -0.000 0.000 0.220 32 R C 1.811 177.937 176.300 -0.291 0.000 1.091 32 R CA 0.684 56.612 56.100 -0.286 0.000 0.986 32 R CB 0.165 30.317 30.300 -0.246 0.000 0.888 32 R HN 0.113 nan 8.270 nan 0.000 0.444 33 E N 0.620 120.610 120.200 -0.350 0.000 2.208 33 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 33 E C 0.901 177.393 176.600 -0.180 0.000 0.988 33 E CA 0.855 57.087 56.400 -0.280 0.000 0.828 33 E CB -0.009 29.470 29.700 -0.368 0.000 0.763 33 E HN 0.291 nan 8.360 nan 0.000 0.478 34 D N 0.905 121.192 120.400 -0.188 0.000 2.351 34 D HA -0.081 4.559 4.640 -0.000 0.000 0.216 34 D C 0.680 176.916 176.300 -0.107 0.000 0.968 34 D CA 0.861 54.792 54.000 -0.115 0.000 0.899 34 D CB -0.000 40.733 40.800 -0.111 0.000 0.907 34 D HN 0.141 nan 8.370 nan 0.000 0.514 35 K N 0.016 120.286 120.400 -0.216 0.000 2.593 35 K HA 0.255 4.575 4.320 -0.000 0.000 0.208 35 K C 1.036 177.591 176.600 -0.075 0.000 1.051 35 K CA -0.206 55.909 56.287 -0.287 0.000 1.111 35 K CB 0.958 33.023 32.500 -0.725 0.000 0.849 35 K HN -0.090 nan 8.250 nan 0.000 0.479 36 R N 1.159 121.646 120.500 -0.022 0.000 2.310 36 R HA 0.083 4.423 4.340 -0.000 0.000 0.202 36 R C -0.276 176.071 176.300 0.079 0.000 0.933 36 R CA 0.657 56.771 56.100 0.024 0.000 1.054 36 R CB 0.311 30.628 30.300 0.029 0.000 0.985 36 R HN 0.185 nan 8.270 nan 0.000 0.489 37 E N -0.651 119.618 120.200 0.115 0.000 2.321 37 E HA 0.235 4.584 4.350 -0.000 0.000 0.281 37 E C 0.004 176.702 176.600 0.163 0.000 0.910 37 E CA -0.163 56.306 56.400 0.115 0.000 0.770 37 E CB 2.021 31.768 29.700 0.078 0.000 1.225 37 E HN 0.161 nan 8.360 nan 0.000 0.417 38 G N 1.857 110.716 108.800 0.098 0.000 2.176 38 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.253 38 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.253 38 G C -0.373 174.467 174.900 -0.100 0.000 0.979 38 G CA 0.247 45.349 45.100 0.003 0.000 0.641 38 G HN 0.402 nan 8.290 nan 0.000 0.530 39 Y N 0.694 120.993 120.300 -0.002 0.000 2.487 39 Y HA 0.588 5.138 4.550 -0.001 0.000 0.337 39 Y C -1.770 174.129 175.900 -0.001 0.000 1.076 39 Y CA -2.139 55.958 58.100 -0.004 0.000 1.115 39 Y CB 1.476 39.928 38.460 -0.012 0.000 1.235 39 Y HN 0.001 nan 8.280 nan 0.000 0.468 40 P HA 0.170 nan 4.420 nan 0.000 0.274 40 P C -0.564 176.704 177.300 -0.054 0.000 1.231 40 P CA -0.397 62.772 63.100 0.114 0.000 0.790 40 P CB 0.596 32.344 31.700 0.080 0.000 0.951 41 L N 0.964 122.107 121.223 -0.133 0.000 2.461 41 L HA 0.092 4.432 4.340 -0.000 0.000 0.259 41 L C 0.422 177.237 176.870 -0.092 0.000 1.248 41 L CA 0.268 54.986 54.840 -0.203 0.000 0.823 41 L CB -0.084 41.861 42.059 -0.190 0.000 1.111 41 L HN 0.309 nan 8.230 nan 0.000 0.516 42 D N 0.405 120.754 120.400 -0.086 0.000 2.396 42 D HA 0.186 4.826 4.640 -0.000 0.000 0.225 42 D C 0.223 176.505 176.300 -0.030 0.000 1.121 42 D CA -0.020 53.953 54.000 -0.045 0.000 0.853 42 D CB 0.869 41.647 40.800 -0.037 0.000 1.043 42 D HN 0.556 nan 8.370 nan 0.000 0.500 60 D N 0.949 121.275 120.400 -0.123 0.000 2.616 60 D HA 0.451 5.091 4.640 -0.000 0.000 0.260 60 D C -0.416 175.808 176.300 -0.127 0.000 1.158 60 D CA -0.671 53.270 54.000 -0.098 0.000 1.085 60 D CB 1.229 41.990 40.800 -0.066 0.000 1.222 60 D HN 0.238 nan 8.370 nan 0.000 0.626 61 L N 1.648 122.815 121.223 -0.095 0.000 2.349 61 L HA 0.342 4.682 4.340 -0.000 0.000 0.275 61 L C -1.729 175.092 176.870 -0.081 0.000 1.115 61 L CA -1.343 53.438 54.840 -0.099 0.000 0.820 61 L CB 1.185 43.215 42.059 -0.050 0.000 1.135 61 L HN 0.376 nan 8.230 nan 0.000 0.445 62 P HA 0.138 nan 4.420 nan 0.000 0.284 62 P C -0.971 176.299 177.300 -0.050 0.000 1.253 62 P CA -0.668 62.388 63.100 -0.074 0.000 0.800 62 P CB 0.975 32.617 31.700 -0.097 0.000 0.961 63 D N 3.281 123.658 120.400 -0.038 0.000 2.506 63 D HA 0.055 4.695 4.640 -0.000 0.000 0.234 63 D C -1.854 174.425 176.300 -0.035 0.000 1.143 63 D CA -0.256 53.726 54.000 -0.030 0.000 0.871 63 D CB -0.530 40.255 40.800 -0.025 0.000 1.190 63 D HN 0.257 nan 8.370 nan 0.000 0.459 64 P HA -0.009 nan 4.420 nan 0.000 0.267 64 P C -0.518 176.744 177.300 -0.062 0.000 1.201 64 P CA 0.240 63.321 63.100 -0.031 0.000 0.775 64 P CB 0.364 32.056 31.700 -0.014 0.000 0.854 65 K N -0.598 119.742 120.400 -0.100 0.000 2.316 65 K HA 0.715 5.035 4.320 -0.000 0.000 0.251 65 K C -1.105 175.349 176.600 -0.243 0.000 0.934 65 K CA -0.684 55.486 56.287 -0.194 0.000 0.802 65 K CB 1.118 33.450 32.500 -0.280 0.000 1.171 65 K HN 0.128 nan 8.250 nan 0.000 0.426 66 T N 2.544 116.950 114.554 -0.247 0.000 2.794 66 T HA 0.443 4.793 4.350 -0.000 0.000 0.280 66 T C -0.955 173.605 174.700 -0.234 0.000 0.987 66 T CA -0.502 61.501 62.100 -0.160 0.000 0.993 66 T CB 0.108 68.941 68.868 -0.057 0.000 0.939 66 T HN 0.383 nan 8.240 nan 0.000 0.449 67 F N 1.585 121.552 119.950 0.028 0.000 2.415 67 F HA 0.465 4.991 4.527 -0.000 0.000 0.348 67 F C 0.235 176.056 175.800 0.035 0.000 1.119 67 F CA -1.017 57.002 58.000 0.032 0.000 1.069 67 F CB 1.385 40.407 39.000 0.036 0.000 1.124 67 F HN 0.189 nan 8.300 nan 0.000 0.472 68 V N 5.874 125.910 119.914 0.204 0.000 2.270 68 V HA 0.184 4.304 4.120 -0.000 0.000 0.263 68 V C 0.234 176.400 176.094 0.119 0.000 1.066 68 V CA -0.676 61.701 62.300 0.129 0.000 0.857 68 V CB 0.095 31.967 31.823 0.082 0.000 1.099 68 V HN 0.532 nan 8.190 nan 0.000 0.476 69 L N 7.617 128.910 121.223 0.117 0.000 2.543 69 L HA 0.158 4.497 4.340 -0.000 0.000 0.285 69 L C -1.341 175.559 176.870 0.051 0.000 1.236 69 L CA -1.036 53.856 54.840 0.086 0.000 0.871 69 L CB -0.052 42.063 42.059 0.094 0.000 1.121 69 L HN 0.369 nan 8.230 nan 0.000 0.501 70 P HA 0.078 nan 4.420 nan 0.000 0.282 70 P C 0.236 177.529 177.300 -0.011 0.000 1.286 70 P CA -0.227 62.843 63.100 -0.049 0.000 0.777 70 P CB 0.326 31.937 31.700 -0.149 0.000 1.184 71 H N -0.736 118.329 119.070 -0.008 0.000 1.452 71 H HA -0.238 4.318 4.556 -0.000 0.000 0.090 71 H C 1.949 177.256 175.328 -0.035 0.000 2.696 71 H CA 1.540 57.565 56.048 -0.039 0.000 1.901 71 H CB -1.861 27.864 29.762 -0.062 0.000 2.257 71 H HN 0.584 nan 8.280 nan 0.000 0.961 72 N N 2.760 121.522 118.700 0.103 0.000 2.064 72 N HA -0.236 4.504 4.740 -0.000 0.000 0.200 72 N C 1.637 177.162 175.510 0.025 0.000 1.028 72 N CA 2.557 55.621 53.050 0.023 0.000 0.880 72 N CB -0.701 37.771 38.487 -0.026 0.000 1.062 72 N HN 0.984 nan 8.380 nan 0.000 0.454 73 G N 0.074 108.879 108.800 0.009 0.000 2.509 73 G HA2 0.196 4.155 3.960 -0.000 0.000 0.256 73 G HA3 0.196 4.155 3.960 -0.000 0.000 0.256 73 G C 0.164 175.085 174.900 0.034 0.000 1.152 73 G CA 0.608 45.721 45.100 0.021 0.000 0.951 73 G HN 1.347 nan 8.290 nan 0.000 0.559 74 G N -3.563 105.274 108.800 0.061 0.000 2.332 74 G HA2 0.624 4.584 3.960 -0.000 0.000 0.265 74 G HA3 0.624 4.584 3.960 -0.000 0.000 0.265 74 G C -0.679 174.274 174.900 0.088 0.000 1.329 74 G CA 0.711 45.858 45.100 0.078 0.000 0.949 74 G HN 2.061 nan 8.290 nan 0.000 0.476 75 T N -0.273 114.341 114.554 0.099 0.000 3.295 75 T HA 0.554 4.903 4.350 -0.000 0.000 0.331 75 T C -0.874 173.900 174.700 0.125 0.000 1.142 75 T CA -0.217 61.949 62.100 0.110 0.000 1.078 75 T CB 1.671 70.588 68.868 0.081 0.000 1.150 75 T HN 1.065 nan 8.240 nan 0.000 0.465 76 V N 3.821 123.841 119.914 0.177 0.000 2.581 76 V HA 0.847 4.966 4.120 -0.000 0.000 0.303 76 V C 0.064 176.292 176.094 0.223 0.000 1.041 76 V CA -0.779 61.639 62.300 0.196 0.000 0.907 76 V CB 1.781 33.741 31.823 0.228 0.000 0.994 76 V HN 0.781 nan 8.190 nan 0.000 0.442 77 V N 0.463 120.476 119.914 0.165 0.000 2.960 77 V HA 1.068 5.188 4.120 -0.000 0.000 0.315 77 V C -0.210 175.967 176.094 0.139 0.000 1.087 77 V CA -0.988 61.381 62.300 0.115 0.000 0.982 77 V CB 1.678 33.537 31.823 0.060 0.000 1.039 77 V HN 1.310 nan 8.190 nan 0.000 0.437 78 A N 2.699 125.577 122.820 0.096 0.000 2.491 78 A HA 0.853 5.173 4.320 -0.000 0.000 0.293 78 A C -3.224 174.383 177.584 0.037 0.000 1.047 78 A CA -1.251 50.848 52.037 0.103 0.000 0.735 78 A CB 1.864 20.985 19.000 0.202 0.000 1.281 78 A HN 0.695 nan 8.150 nan 0.000 0.398 79 P HA 0.452 nan 4.420 nan 0.000 0.277 79 P C -0.643 176.687 177.300 0.051 0.000 1.240 79 P CA -0.169 62.961 63.100 0.051 0.000 0.798 79 P CB 1.070 32.796 31.700 0.042 0.000 0.979 80 R N 0.487 121.023 120.500 0.060 0.000 2.943 80 R HA 0.695 5.034 4.340 -0.000 0.000 0.246 80 R C -1.110 175.218 176.300 0.047 0.000 1.201 80 R CA -1.110 55.022 56.100 0.053 0.000 1.056 80 R CB 0.707 31.044 30.300 0.060 0.000 1.243 80 R HN 0.190 nan 8.270 nan 0.000 0.498 81 V N 0.491 120.430 119.914 0.040 0.000 2.328 81 V HA 0.328 4.447 4.120 -0.000 0.000 0.278 81 V C -0.410 175.705 176.094 0.034 0.000 1.021 81 V CA -0.887 61.434 62.300 0.035 0.000 0.838 81 V CB 0.472 32.312 31.823 0.029 0.000 0.999 81 V HN 0.870 nan 8.190 nan 0.000 0.447 82 E N 3.800 124.019 120.200 0.033 0.000 2.166 82 E HA 0.782 5.132 4.350 -0.000 0.000 0.275 82 E C -0.105 176.511 176.600 0.026 0.000 0.941 82 E CA -0.875 55.544 56.400 0.031 0.000 0.784 82 E CB 1.994 31.714 29.700 0.032 0.000 1.115 82 E HN 0.772 nan 8.360 nan 0.000 0.399 83 A N 4.561 127.397 122.820 0.026 0.000 2.524 83 A HA 0.246 4.566 4.320 -0.000 0.000 0.250 83 A C -1.880 175.717 177.584 0.023 0.000 1.078 83 A CA -0.969 51.082 52.037 0.023 0.000 0.761 83 A CB -0.677 18.338 19.000 0.024 0.000 1.012 83 A HN 0.548 nan 8.150 nan 0.000 0.500 84 P HA 0.321 nan 4.420 nan 0.000 0.269 84 P C -0.902 176.411 177.300 0.022 0.000 1.217 84 P CA -0.193 62.918 63.100 0.018 0.000 0.783 84 P CB 0.516 32.224 31.700 0.014 0.000 0.898 85 V N 0.910 120.840 119.914 0.026 0.000 2.525 85 V HA 0.530 4.650 4.120 -0.000 0.000 0.299 85 V C 0.331 176.443 176.094 0.031 0.000 1.034 85 V CA -1.136 61.182 62.300 0.031 0.000 0.863 85 V CB 1.265 33.111 31.823 0.038 0.000 0.999 85 V HN 0.823 nan 8.190 nan 0.000 0.423 86 A N 4.367 127.201 122.820 0.024 0.000 2.577 86 A HA 0.410 4.730 4.320 -0.000 0.000 0.233 86 A C 0.038 177.639 177.584 0.028 0.000 1.076 86 A CA 0.182 52.229 52.037 0.017 0.000 0.767 86 A CB 0.195 19.199 19.000 0.007 0.000 1.017 86 A HN 0.829 nan 8.150 nan 0.000 0.511 87 V N 2.346 122.269 119.914 0.015 0.000 2.394 87 V HA 0.159 4.279 4.120 -0.000 0.000 0.282 87 V C 0.604 176.663 176.094 -0.058 0.000 1.031 87 V CA -0.529 61.785 62.300 0.024 0.000 0.881 87 V CB 1.286 33.125 31.823 0.026 0.000 0.982 87 V HN 0.867 nan 8.190 nan 0.000 0.451 88 N N 3.867 122.541 118.700 -0.043 0.000 3.243 88 N HA 0.480 5.220 4.740 -0.000 0.000 0.310 88 N C -0.302 175.014 175.510 -0.323 0.000 1.313 88 N CA 0.378 53.364 53.050 -0.107 0.000 1.204 88 N CB 0.043 38.523 38.487 -0.012 0.000 1.483 88 N HN 0.919 nan 8.380 nan 0.000 0.553 89 A N -0.496 122.059 122.820 -0.441 0.000 2.566 89 A HA 0.642 4.962 4.320 -0.000 0.000 0.290 89 A C -0.856 176.513 177.584 -0.357 0.000 1.071 89 A CA -0.736 50.930 52.037 -0.619 0.000 0.658 89 A CB 0.596 18.646 19.000 -1.582 0.000 1.285 89 A HN 0.282 nan 8.150 nan 0.000 0.427 90 T N -0.234 114.167 114.554 -0.254 0.000 2.876 90 T HA 0.784 5.134 4.350 -0.000 0.000 0.289 90 T C -3.133 171.536 174.700 -0.052 0.000 1.014 90 T CA -2.067 59.960 62.100 -0.122 0.000 0.986 90 T CB 1.764 70.588 68.868 -0.075 0.000 1.021 90 T HN 0.466 nan 8.240 nan 0.000 0.458 91 P HA -0.008 nan 4.420 nan 0.000 0.260 91 P C 0.376 177.731 177.300 0.091 0.000 1.185 91 P CA -0.219 62.906 63.100 0.042 0.000 0.763 91 P CB 0.181 31.889 31.700 0.013 0.000 0.776 92 F N 3.320 123.265 119.950 -0.009 0.000 2.333 92 F HA -0.042 4.485 4.527 -0.000 0.000 0.300 92 F C 0.779 176.578 175.800 -0.003 0.000 1.083 92 F CA 1.058 59.056 58.000 -0.002 0.000 1.395 92 F CB 0.241 39.252 39.000 0.017 0.000 1.056 92 F HN 0.268 nan 8.300 nan 0.000 0.529 93 S N -0.846 114.809 115.700 -0.074 0.000 2.550 93 S HA 0.382 4.852 4.470 -0.000 0.000 0.270 93 S C -2.166 172.399 174.600 -0.059 0.000 1.145 93 S CA -0.942 57.159 58.200 -0.166 0.000 0.852 93 S CB 1.702 64.799 63.200 -0.172 0.000 1.119 93 S HN -0.067 nan 8.310 nan 0.000 0.465 94 P HA 0.222 nan 4.420 nan 0.000 0.245 94 P C 0.263 177.551 177.300 -0.021 0.000 1.206 94 P CA 0.138 63.216 63.100 -0.036 0.000 0.781 94 P CB -0.099 31.575 31.700 -0.044 0.000 0.994 95 A N 1.898 124.706 122.820 -0.020 0.000 2.445 95 A HA 0.427 4.747 4.320 -0.000 0.000 0.242 95 A C -2.198 175.392 177.584 0.009 0.000 1.075 95 A CA -1.026 51.007 52.037 -0.006 0.000 0.777 95 A CB -0.958 18.039 19.000 -0.004 0.000 1.013 95 A HN 0.080 nan 8.150 nan 0.000 0.493 96 P HA 0.414 nan 4.420 nan 0.000 0.274 96 P C 0.877 178.191 177.300 0.024 0.000 1.231 96 P CA 1.156 64.265 63.100 0.015 0.000 0.790 96 P CB 0.880 32.586 31.700 0.010 0.000 0.951 97 G N 0.457 109.275 108.800 0.030 0.000 2.179 97 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.260 97 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.260 97 G C 0.418 175.351 174.900 0.055 0.000 0.977 97 G CA 0.288 45.409 45.100 0.036 0.000 0.641 97 G HN 0.820 nan 8.290 nan 0.000 0.533 98 S N 1.730 117.470 115.700 0.067 0.000 2.584 98 S HA 0.664 5.134 4.470 -0.000 0.000 0.273 98 S C -0.969 173.708 174.600 0.129 0.000 1.311 98 S CA -0.268 57.997 58.200 0.108 0.000 1.034 98 S CB 1.304 64.564 63.200 0.100 0.000 0.939 98 S HN 0.405 nan 8.310 nan 0.000 0.513 99 P HA 0.441 nan 4.420 nan 0.000 0.279 99 P C -1.300 176.124 177.300 0.206 0.000 1.276 99 P CA -0.640 62.557 63.100 0.162 0.000 0.801 99 P CB 0.447 32.211 31.700 0.107 0.000 1.127 100 L N -0.408 120.954 121.223 0.230 0.000 2.333 100 L HA 0.446 4.785 4.340 -0.000 0.000 0.269 100 L C -0.030 176.920 176.870 0.133 0.000 1.010 100 L CA -1.011 53.915 54.840 0.144 0.000 0.818 100 L CB 1.818 43.881 42.059 0.006 0.000 1.306 100 L HN 0.062 nan 8.230 nan 0.000 0.430 101 V N 2.861 122.786 119.914 0.017 0.000 2.481 101 V HA 0.424 4.544 4.120 -0.000 0.000 0.286 101 V C -2.040 173.970 176.094 -0.140 0.000 1.042 101 V CA -1.574 60.736 62.300 0.017 0.000 0.928 101 V CB 1.503 33.346 31.823 0.034 0.000 0.986 101 V HN 0.624 nan 8.190 nan 0.000 0.462 102 P HA 0.123 nan 4.420 nan 0.000 0.271 102 P C -0.921 176.287 177.300 -0.153 0.000 1.218 102 P CA -0.440 62.596 63.100 -0.107 0.000 0.780 102 P CB 0.635 32.356 31.700 0.034 0.000 0.901 103 N N 1.238 119.837 118.700 -0.169 0.000 2.458 103 N HA 0.383 5.123 4.740 -0.000 0.000 0.270 103 N C 1.214 176.664 175.510 -0.100 0.000 1.102 103 N CA 0.815 53.792 53.050 -0.122 0.000 0.967 103 N CB 0.384 38.803 38.487 -0.113 0.000 1.078 103 N HN 0.792 nan 8.380 nan 0.000 0.471 104 G N 2.225 110.975 108.800 -0.085 0.000 2.512 104 G HA2 -0.283 3.676 3.960 -0.000 0.000 0.254 104 G HA3 -0.283 3.676 3.960 -0.000 0.000 0.254 104 G C -0.596 174.246 174.900 -0.097 0.000 1.199 104 G CA -0.057 44.998 45.100 -0.075 0.000 0.941 104 G HN 0.691 nan 8.290 nan 0.000 0.569 105 D N 1.954 122.301 120.400 -0.088 0.000 2.344 105 D HA 0.485 5.125 4.640 -0.000 0.000 0.253 105 D C -0.482 175.706 176.300 -0.187 0.000 1.255 105 D CA -1.484 52.455 54.000 -0.101 0.000 0.894 105 D CB 0.877 41.647 40.800 -0.051 0.000 1.067 105 D HN 0.058 nan 8.370 nan 0.000 0.492 106 P HA -0.245 nan 4.420 nan 0.000 0.222 106 P C 1.330 178.235 177.300 -0.659 0.000 1.154 106 P CA 1.610 64.295 63.100 -0.692 0.000 0.874 106 P CB 0.038 31.262 31.700 -0.793 0.000 0.787 107 M N -2.413 116.992 119.600 -0.325 0.000 2.506 107 M HA 0.049 4.529 4.480 -0.000 0.000 0.260 107 M C 1.887 178.149 176.300 -0.063 0.000 1.104 107 M CA 1.084 56.261 55.300 -0.204 0.000 1.112 107 M CB -0.956 31.481 32.600 -0.270 0.000 1.401 107 M HN 0.052 nan 8.290 nan 0.000 0.473 108 L N -0.192 120.996 121.223 -0.058 0.000 2.249 108 L HA 0.094 4.434 4.340 -0.000 0.000 0.207 108 L C 2.452 179.322 176.870 0.000 0.000 1.090 108 L CA 1.482 56.323 54.840 0.003 0.000 0.802 108 L CB -1.182 40.868 42.059 -0.014 0.000 0.947 108 L HN 0.196 nan 8.230 nan 0.000 0.453 109 S N 0.879 116.553 115.700 -0.043 0.000 2.372 109 S HA -0.133 4.337 4.470 -0.000 0.000 0.227 109 S C 1.850 176.503 174.600 0.088 0.000 1.044 109 S CA 1.187 59.393 58.200 0.010 0.000 1.050 109 S CB -1.869 61.331 63.200 -0.001 0.000 0.901 109 S HN 1.349 nan 8.310 nan 0.000 0.447 110 G N 0.913 109.776 108.800 0.104 0.000 2.198 110 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.257 110 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.257 110 G C -0.279 174.724 174.900 0.173 0.000 1.042 110 G CA 0.335 45.499 45.100 0.107 0.000 0.791 110 G HN 0.922 nan 8.290 nan 0.000 0.502 111 F N 0.118 120.104 119.950 0.061 0.000 2.576 111 F HA 0.672 5.199 4.527 -0.000 0.000 0.313 111 F C 0.835 176.738 175.800 0.171 0.000 1.078 111 F CA 0.898 58.944 58.000 0.076 0.000 0.921 111 F CB 1.592 40.618 39.000 0.042 0.000 1.232 111 F HN 1.338 nan 8.300 nan 0.000 0.459 112 G N 5.123 113.258 108.800 -1.108 0.000 2.525 112 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.248 112 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.248 112 G C -2.111 172.559 174.900 -0.385 0.000 1.238 112 G CA -0.274 44.372 45.100 -0.758 0.000 0.926 112 G HN 0.617 nan 8.290 nan 0.000 0.574 113 P HA 0.064 nan 4.420 nan 0.000 0.229 113 P C 1.225 178.415 177.300 -0.184 0.000 1.150 113 P CA 2.193 65.121 63.100 -0.287 0.000 0.765 113 P CB -0.231 31.247 31.700 -0.370 0.000 0.783 114 A N -0.939 121.821 122.820 -0.100 0.000 2.308 114 A HA 0.486 4.806 4.320 -0.000 0.000 0.217 114 A C 1.294 178.874 177.584 -0.006 0.000 1.216 114 A CA 0.101 52.130 52.037 -0.013 0.000 0.864 114 A CB -0.441 18.630 19.000 0.118 0.000 0.902 114 A HN 0.265 nan 8.150 nan 0.000 0.499 115 A N -0.290 122.500 122.820 -0.051 0.000 2.327 115 A HA 0.656 4.975 4.320 -0.000 0.000 0.255 115 A C 0.434 177.993 177.584 -0.041 0.000 1.099 115 A CA 0.481 52.496 52.037 -0.038 0.000 0.801 115 A CB 0.257 19.207 19.000 -0.084 0.000 1.062 115 A HN 1.371 nan 8.150 nan 0.000 0.496 116 S N 0.139 115.817 115.700 -0.037 0.000 2.614 116 S HA 0.604 5.074 4.470 -0.000 0.000 0.280 116 S C -3.232 171.333 174.600 -0.059 0.000 1.111 116 S CA -0.597 57.570 58.200 -0.055 0.000 0.847 116 S CB 1.165 64.319 63.200 -0.077 0.000 1.079 116 S HN 0.766 nan 8.310 nan 0.000 0.452 117 P HA 0.553 nan 4.420 nan 0.000 0.297 117 P C -1.327 175.920 177.300 -0.089 0.000 1.307 117 P CA -0.329 62.743 63.100 -0.048 0.000 0.773 117 P CB 0.416 32.099 31.700 -0.030 0.000 1.265 118 D N 0.542 120.926 120.400 -0.026 0.000 2.485 118 D HA 0.229 4.869 4.640 -0.000 0.000 0.221 118 D C 0.454 176.798 176.300 0.072 0.000 1.112 118 D CA -0.113 53.902 54.000 0.025 0.000 0.911 118 D CB 0.355 41.257 40.800 0.171 0.000 1.019 118 D HN 0.178 nan 8.370 nan 0.000 0.516 119 R N 1.613 122.117 120.500 0.007 0.000 2.637 119 R HA 0.348 4.687 4.340 -0.000 0.000 0.269 119 R C -2.184 174.178 176.300 0.103 0.000 1.089 119 R CA -1.480 54.633 56.100 0.022 0.000 1.177 119 R CB -0.220 30.059 30.300 -0.035 0.000 1.091 119 R HN 0.059 nan 8.270 nan 0.000 0.540 120 P HA -0.078 nan 4.420 nan 0.000 0.267 120 P C -0.570 176.734 177.300 0.006 0.000 1.195 120 P CA 0.464 63.535 63.100 -0.047 0.000 0.773 120 P CB 0.413 31.943 31.700 -0.284 0.000 0.837 121 K N 1.674 122.088 120.400 0.025 0.000 3.101 121 K HA 0.112 4.432 4.320 -0.000 0.000 0.229 121 K C 0.375 177.038 176.600 0.104 0.000 1.232 121 K CA -0.198 56.108 56.287 0.031 0.000 1.210 121 K CB -0.401 32.058 32.500 -0.067 0.000 1.284 121 K HN 0.652 nan 8.250 nan 0.000 0.448 122 H N -3.331 115.779 119.070 0.066 0.000 2.908 122 H HA 0.428 4.984 4.556 -0.000 0.000 0.350 122 H C -0.958 174.415 175.328 0.075 0.000 1.217 122 H CA -1.230 54.853 56.048 0.059 0.000 1.168 122 H CB 1.404 31.198 29.762 0.053 0.000 1.891 122 H HN -0.014 nan 8.280 nan 0.000 0.566 123 C N 1.137 120.692 119.300 0.425 0.000 2.365 123 C HA 0.196 4.656 4.460 -0.000 0.000 0.349 123 C C 0.289 175.507 174.990 0.380 0.000 1.191 123 C CA -0.169 59.035 59.018 0.311 0.000 2.114 123 C CB 0.997 28.849 27.740 0.186 0.000 2.367 123 C HN 0.779 nan 8.230 nan 0.000 0.530 124 D N 1.195 121.751 120.400 0.261 0.000 2.399 124 D HA 0.457 5.097 4.640 -0.000 0.000 0.241 124 D C -0.714 175.691 176.300 0.174 0.000 1.133 124 D CA 0.397 54.530 54.000 0.223 0.000 0.890 124 D CB 0.551 41.450 40.800 0.164 0.000 1.201 124 D HN 0.347 nan 8.370 nan 0.000 0.432 125 L N 1.203 122.520 121.223 0.157 0.000 2.341 125 L HA 0.434 4.774 4.340 -0.000 0.000 0.267 125 L C 1.059 178.023 176.870 0.157 0.000 1.009 125 L CA -1.067 53.859 54.840 0.144 0.000 0.819 125 L CB 1.807 43.962 42.059 0.160 0.000 1.323 125 L HN 0.391 nan 8.230 nan 0.000 0.425 126 T N -2.372 112.273 114.554 0.151 0.000 2.689 126 T HA 0.062 4.412 4.350 -0.000 0.000 0.308 126 T C 0.878 175.717 174.700 0.232 0.000 1.021 126 T CA 0.026 62.232 62.100 0.177 0.000 0.973 126 T CB 0.406 69.367 68.868 0.156 0.000 1.113 126 T HN 0.458 nan 8.240 nan 0.000 0.522 127 F N 0.879 120.891 119.950 0.103 0.000 2.186 127 F HA 0.096 4.623 4.527 -0.000 0.000 0.299 127 F C 2.292 178.214 175.800 0.202 0.000 1.090 127 F CA 1.394 59.446 58.000 0.087 0.000 1.307 127 F CB -0.772 38.260 39.000 0.053 0.000 1.019 127 F HN 0.728 nan 8.300 nan 0.000 0.489 128 E N -0.101 120.080 120.200 -0.031 0.000 2.106 128 E HA 0.083 4.432 4.350 -0.000 0.000 0.192 128 E C 1.426 178.044 176.600 0.030 0.000 0.984 128 E CA 1.445 57.783 56.400 -0.103 0.000 0.806 128 E CB -0.415 29.262 29.700 -0.038 0.000 0.750 128 E HN 0.497 nan 8.360 nan 0.000 0.458 129 G N -0.441 108.419 108.800 0.100 0.000 2.157 129 G HA2 -0.147 3.812 3.960 -0.000 0.000 0.118 129 G HA3 -0.147 3.812 3.960 -0.000 0.000 0.118 129 G C -0.313 174.552 174.900 -0.058 0.000 1.032 129 G CA -0.353 44.733 45.100 -0.024 0.000 0.697 129 G HN 0.059 nan 8.290 nan 0.000 0.495 130 L N 0.115 121.339 121.223 0.003 0.000 2.334 130 L HA 0.473 4.813 4.340 -0.000 0.000 0.275 130 L C -1.996 174.893 176.870 0.033 0.000 1.036 130 L CA -2.384 52.455 54.840 -0.001 0.000 0.807 130 L CB 1.338 43.400 42.059 0.004 0.000 1.231 130 L HN -0.192 nan 8.230 nan 0.000 0.438 131 P HA -0.105 nan 4.420 nan 0.000 0.253 131 P C 0.249 177.584 177.300 0.057 0.000 1.159 131 P CA 0.588 63.722 63.100 0.056 0.000 0.779 131 P CB 0.375 32.098 31.700 0.039 0.000 0.745 132 K N 5.088 125.543 120.400 0.091 0.000 1.965 132 K HA -0.158 4.161 4.320 -0.000 0.000 0.218 132 K C 0.873 177.513 176.600 0.068 0.000 1.048 132 K CA 0.982 57.323 56.287 0.090 0.000 0.960 132 K CB -0.332 32.238 32.500 0.118 0.000 0.732 132 K HN 0.329 nan 8.250 nan 0.000 0.444 133 I N 2.626 123.273 120.570 0.128 0.000 2.483 133 I HA 0.066 4.235 4.170 -0.000 0.000 0.291 133 I C -0.704 175.517 176.117 0.173 0.000 1.112 133 I CA -0.212 61.200 61.300 0.186 0.000 1.350 133 I CB 0.487 38.680 38.000 0.322 0.000 1.419 133 I HN 0.134 nan 8.210 nan 0.000 0.523 134 V N 5.636 125.530 119.914 -0.034 0.000 3.159 134 V HA 0.799 4.918 4.120 -0.000 0.000 0.308 134 V C -2.805 172.941 176.094 -0.580 0.000 1.190 134 V CA -1.939 60.160 62.300 -0.335 0.000 1.037 134 V CB 1.776 33.428 31.823 -0.285 0.000 1.060 134 V HN 0.590 nan 8.190 nan 0.000 0.437 135 P HA 0.353 nan 4.420 nan 0.000 0.277 135 P C 0.766 177.806 177.300 -0.433 0.000 1.240 135 P CA -0.462 62.088 63.100 -0.917 0.000 0.798 135 P CB 1.097 32.073 31.700 -1.207 0.000 0.979 136 M N 1.148 120.599 119.600 -0.248 0.000 2.530 136 M HA -0.153 4.327 4.480 -0.000 0.000 0.261 136 M C 1.775 178.023 176.300 -0.087 0.000 1.067 136 M CA 1.660 56.893 55.300 -0.112 0.000 1.071 136 M CB -0.683 31.912 32.600 -0.008 0.000 1.405 136 M HN 0.390 nan 8.290 nan 0.000 0.478 137 R N -0.128 120.290 120.500 -0.136 0.000 2.391 137 R HA 0.159 4.498 4.340 -0.000 0.000 0.249 137 R C 0.474 176.705 176.300 -0.115 0.000 0.957 137 R CA 0.097 56.140 56.100 -0.096 0.000 1.093 137 R CB 0.229 30.477 30.300 -0.086 0.000 1.156 137 R HN 0.191 nan 8.270 nan 0.000 0.526 138 V N -0.932 118.896 119.914 -0.144 0.000 3.180 138 V HA 0.254 4.374 4.120 -0.000 0.000 0.246 138 V C 0.622 176.666 176.094 -0.083 0.000 1.545 138 V CA 0.453 62.675 62.300 -0.130 0.000 1.138 138 V CB 1.109 32.810 31.823 -0.203 0.000 0.978 138 V HN 0.347 nan 8.190 nan 0.000 0.437 139 A N 2.396 125.163 122.820 -0.088 0.000 3.215 139 A HA 0.311 4.630 4.320 -0.000 0.000 0.269 139 A C 1.764 179.430 177.584 0.138 0.000 1.517 139 A CA -0.193 51.857 52.037 0.022 0.000 1.221 139 A CB -0.355 18.574 19.000 -0.119 0.000 1.160 139 A HN 0.381 nan 8.150 nan 0.000 0.620 140 K N 1.720 122.161 120.400 0.069 0.000 2.162 140 K HA -0.343 3.976 4.320 -0.000 0.000 0.219 140 K C 1.262 177.920 176.600 0.098 0.000 1.038 140 K CA 2.367 58.692 56.287 0.063 0.000 0.946 140 K CB -0.994 31.529 32.500 0.039 0.000 0.783 140 K HN 0.739 nan 8.250 nan 0.000 0.470 141 E N 1.353 121.629 120.200 0.127 0.000 2.023 141 E HA -0.160 4.190 4.350 -0.000 0.000 0.196 141 E C 1.120 177.763 176.600 0.071 0.000 1.003 141 E CA 0.421 56.864 56.400 0.073 0.000 0.809 141 E CB -1.022 28.686 29.700 0.013 0.000 0.755 141 E HN 0.268 nan 8.360 nan 0.000 0.449 142 F N 2.178 122.127 119.950 -0.002 0.000 2.613 142 F HA -0.125 4.402 4.527 -0.000 0.000 0.309 142 F C 0.896 176.697 175.800 0.002 0.000 1.056 142 F CA 1.223 59.224 58.000 0.003 0.000 1.286 142 F CB 0.104 39.107 39.000 0.005 0.000 0.976 142 F HN 0.046 nan 8.300 nan 0.000 0.646 143 S N 1.054 116.841 115.700 0.146 0.000 2.578 143 S HA 0.431 4.900 4.470 -0.000 0.000 0.285 143 S C -1.054 173.588 174.600 0.070 0.000 1.126 143 S CA -1.239 57.011 58.200 0.083 0.000 0.878 143 S CB 1.010 64.224 63.200 0.024 0.000 1.091 143 S HN 0.379 nan 8.310 nan 0.000 0.450 144 I N 1.588 122.193 120.570 0.058 0.000 3.161 144 I HA 0.285 4.455 4.170 -0.000 0.000 0.284 144 I C 1.077 177.202 176.117 0.013 0.000 1.252 144 I CA 0.159 61.481 61.300 0.037 0.000 1.374 144 I CB -0.072 37.942 38.000 0.023 0.000 1.359 144 I HN 1.005 nan 8.210 nan 0.000 0.606 145 A N 3.119 125.937 122.820 -0.002 0.000 2.301 145 A HA 0.348 4.668 4.320 -0.000 0.000 0.312 145 A C 1.041 178.614 177.584 -0.018 0.000 1.182 145 A CA -0.446 51.583 52.037 -0.013 0.000 0.826 145 A CB 0.642 19.631 19.000 -0.018 0.000 1.134 145 A HN 0.780 nan 8.150 nan 0.000 0.501 146 E N 2.437 122.626 120.200 -0.017 0.000 2.520 146 E HA -0.285 4.065 4.350 -0.000 0.000 0.248 146 E C 1.705 178.294 176.600 -0.018 0.000 0.958 146 E CA 2.950 59.340 56.400 -0.016 0.000 1.105 146 E CB -0.673 29.017 29.700 -0.016 0.000 1.086 146 E HN 0.868 nan 8.360 nan 0.000 0.523 147 G N 0.062 108.849 108.800 -0.022 0.000 3.234 147 G HA2 0.002 3.961 3.960 -0.000 0.000 0.221 147 G HA3 0.002 3.961 3.960 -0.000 0.000 0.221 147 G C -0.547 174.332 174.900 -0.035 0.000 1.229 147 G CA 0.311 45.396 45.100 -0.024 0.000 0.909 147 G HN 0.117 nan 8.290 nan 0.000 0.510 148 D N 0.230 120.604 120.400 -0.043 0.000 2.502 148 D HA 0.334 4.973 4.640 -0.000 0.000 0.249 148 D C -2.447 173.813 176.300 -0.067 0.000 1.092 148 D CA -1.338 52.620 54.000 -0.069 0.000 0.839 148 D CB 2.107 42.852 40.800 -0.091 0.000 1.264 148 D HN -0.125 nan 8.370 nan 0.000 0.511 149 P HA -0.069 nan 4.420 nan 0.000 0.264 149 P C -0.212 177.061 177.300 -0.045 0.000 1.179 149 P CA 0.203 63.273 63.100 -0.051 0.000 0.763 149 P CB 0.571 32.236 31.700 -0.058 0.000 0.806 150 D N 4.490 124.889 120.400 -0.002 0.000 2.317 150 D HA 0.043 4.683 4.640 -0.000 0.000 0.252 150 D C -1.194 175.140 176.300 0.056 0.000 1.174 150 D CA -2.057 51.958 54.000 0.024 0.000 0.866 150 D CB 0.806 41.627 40.800 0.035 0.000 1.127 150 D HN 0.188 nan 8.370 nan 0.000 0.467 151 P HA -0.130 nan 4.420 nan 0.000 0.217 151 P C 0.209 177.600 177.300 0.151 0.000 1.150 151 P CA 0.352 63.567 63.100 0.192 0.000 0.832 151 P CB 0.221 32.105 31.700 0.307 0.000 0.787 152 R N 0.402 120.974 120.500 0.120 0.000 2.730 152 R HA 0.110 4.449 4.340 -0.000 0.000 0.327 152 R C 1.286 177.632 176.300 0.077 0.000 0.825 152 R CA 1.144 57.302 56.100 0.097 0.000 1.130 152 R CB -1.003 29.345 30.300 0.080 0.000 0.883 152 R HN 0.430 nan 8.270 nan 0.000 0.407 153 G N 2.472 111.314 108.800 0.071 0.000 2.179 153 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.220 153 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.220 153 G C 0.200 175.130 174.900 0.050 0.000 0.990 153 G CA -0.231 44.900 45.100 0.052 0.000 0.646 153 G HN 0.470 nan 8.290 nan 0.000 0.517 154 M N 1.043 120.683 119.600 0.067 0.000 2.197 154 M HA 0.516 4.996 4.480 -0.000 0.000 0.305 154 M C 1.086 177.404 176.300 0.029 0.000 1.162 154 M CA 0.388 55.726 55.300 0.063 0.000 1.099 154 M CB 0.875 33.540 32.600 0.108 0.000 1.430 154 M HN 0.312 nan 8.290 nan 0.000 0.481 155 T N 0.247 114.811 114.554 0.016 0.000 2.767 155 T HA 0.539 4.889 4.350 -0.000 0.000 0.288 155 T C -0.580 174.096 174.700 -0.040 0.000 0.963 155 T CA -0.911 61.178 62.100 -0.018 0.000 1.019 155 T CB 0.298 69.158 68.868 -0.014 0.000 0.923 155 T HN 0.381 nan 8.240 nan 0.000 0.468 156 V N 5.521 125.378 119.914 -0.095 0.000 2.498 156 V HA 0.520 4.639 4.120 -0.000 0.000 0.279 156 V C 0.370 176.382 176.094 -0.136 0.000 1.048 156 V CA -0.666 61.552 62.300 -0.136 0.000 0.967 156 V CB 0.939 32.599 31.823 -0.272 0.000 0.988 156 V HN 0.910 nan 8.190 nan 0.000 0.473 157 V N 1.967 121.852 119.914 -0.047 0.000 2.531 157 V HA 0.869 4.988 4.120 -0.000 0.000 0.301 157 V C 0.648 176.807 176.094 0.109 0.000 1.034 157 V CA -0.373 61.930 62.300 0.004 0.000 0.865 157 V CB 0.842 32.675 31.823 0.016 0.000 0.995 157 V HN 0.886 nan 8.190 nan 0.000 0.424 158 G N 2.771 111.677 108.800 0.176 0.000 2.590 158 G HA2 0.211 4.171 3.960 -0.000 0.000 0.276 158 G HA3 0.211 4.171 3.960 -0.000 0.000 0.276 158 G C 0.935 175.936 174.900 0.169 0.000 1.337 158 G CA -0.069 45.207 45.100 0.294 0.000 1.030 158 G HN 1.328 nan 8.290 nan 0.000 0.534 159 L N -2.011 119.303 121.223 0.152 0.000 2.191 159 L HA -0.005 4.335 4.340 -0.000 0.000 0.212 159 L C 1.163 178.077 176.870 0.073 0.000 1.103 159 L CA 2.529 57.429 54.840 0.100 0.000 0.769 159 L CB -0.355 41.757 42.059 0.087 0.000 0.908 159 L HN 0.315 nan 8.230 nan 0.000 0.438 160 D N -0.471 119.971 120.400 0.071 0.000 2.392 160 D HA 0.243 4.882 4.640 -0.000 0.000 0.206 160 D C 1.671 177.995 176.300 0.040 0.000 1.046 160 D CA 1.199 55.228 54.000 0.048 0.000 0.865 160 D CB 1.153 41.975 40.800 0.038 0.000 0.969 160 D HN 0.599 nan 8.370 nan 0.000 0.509 161 G N 0.201 109.029 108.800 0.048 0.000 2.796 161 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.198 161 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.198 161 G C -0.051 174.864 174.900 0.026 0.000 1.062 161 G CA -0.473 44.648 45.100 0.034 0.000 0.752 161 G HN 0.147 nan 8.290 nan 0.000 0.487 162 E N 1.523 121.738 120.200 0.024 0.000 2.534 162 E HA 0.278 4.628 4.350 -0.000 0.000 0.264 162 E C 1.032 177.631 176.600 -0.001 0.000 0.981 162 E CA 0.071 56.477 56.400 0.010 0.000 0.948 162 E CB 0.841 30.547 29.700 0.009 0.000 0.934 162 E HN 0.390 nan 8.360 nan 0.000 0.459 163 V N 1.835 121.737 119.914 -0.020 0.000 2.963 163 V HA 0.157 4.277 4.120 -0.000 0.000 0.306 163 V C 1.213 177.255 176.094 -0.087 0.000 1.077 163 V CA 1.129 63.398 62.300 -0.051 0.000 1.124 163 V CB 1.253 33.050 31.823 -0.044 0.000 0.987 163 V HN 0.888 nan 8.190 nan 0.000 0.487 164 A N 2.099 124.808 122.820 -0.185 0.000 1.988 164 A HA 0.754 5.074 4.320 -0.000 0.000 0.198 164 A C 0.884 178.303 177.584 -0.274 0.000 1.507 164 A CA 0.868 52.718 52.037 -0.312 0.000 0.901 164 A CB 0.341 18.838 19.000 -0.838 0.000 1.007 164 A HN 1.288 nan 8.150 nan 0.000 0.502 165 G N -1.560 107.084 108.800 -0.260 0.000 2.450 165 G HA2 0.514 4.474 3.960 -0.000 0.000 0.273 165 G HA3 0.514 4.474 3.960 -0.000 0.000 0.273 165 G C -0.802 174.025 174.900 -0.122 0.000 1.221 165 G CA 0.493 45.495 45.100 -0.163 0.000 0.900 165 G HN 1.047 nan 8.290 nan 0.000 0.483 166 T N -2.608 111.902 114.554 -0.073 0.000 2.900 166 T HA 0.588 4.938 4.350 -0.000 0.000 0.303 166 T C -0.618 174.081 174.700 -0.002 0.000 1.142 166 T CA -0.544 61.536 62.100 -0.034 0.000 1.007 166 T CB 1.538 70.400 68.868 -0.010 0.000 1.156 166 T HN 1.031 nan 8.240 nan 0.000 0.490 167 V N 3.493 123.423 119.914 0.026 0.000 2.425 167 V HA 0.208 4.327 4.120 -0.000 0.000 0.276 167 V C 1.720 177.858 176.094 0.074 0.000 1.017 167 V CA 0.655 62.994 62.300 0.066 0.000 1.062 167 V CB 0.025 31.906 31.823 0.097 0.000 0.997 167 V HN 1.155 nan 8.190 nan 0.000 0.476 168 S N 1.877 117.629 115.700 0.086 0.000 2.503 168 S HA 0.120 4.590 4.470 -0.000 0.000 0.217 168 S C 0.376 175.042 174.600 0.110 0.000 0.999 168 S CA 0.249 58.500 58.200 0.085 0.000 0.914 168 S CB 0.281 63.529 63.200 0.080 0.000 0.782 168 S HN 0.767 nan 8.310 nan 0.000 0.520 169 D N -1.156 119.337 120.400 0.156 0.000 2.865 169 D HA 0.525 5.165 4.640 -0.000 0.000 0.343 169 D C -2.046 174.401 176.300 0.245 0.000 1.372 169 D CA -0.411 53.694 54.000 0.176 0.000 0.862 169 D CB 1.681 42.589 40.800 0.180 0.000 1.425 169 D HN -0.017 nan 8.370 nan 0.000 0.501 170 V N 1.257 121.312 119.914 0.236 0.000 2.612 170 V HA 0.435 4.554 4.120 -0.000 0.000 0.301 170 V C -1.126 175.126 176.094 0.263 0.000 1.059 170 V CA -0.693 61.779 62.300 0.285 0.000 0.886 170 V CB 1.699 33.630 31.823 0.180 0.000 1.007 170 V HN 0.446 nan 8.190 nan 0.000 0.426 171 W N 4.680 126.031 121.300 0.084 0.000 2.438 171 W HA 0.765 5.425 4.660 -0.001 0.000 0.324 171 W C -0.049 176.485 176.519 0.025 0.000 1.119 171 W CA -0.705 56.681 57.345 0.068 0.000 1.221 171 W CB 1.653 31.216 29.460 0.173 0.000 1.253 171 W HN 0.508 nan 8.180 nan 0.000 0.555 172 V N -0.643 119.297 119.914 0.044 0.000 3.130 172 V HA 0.541 4.661 4.120 -0.000 0.000 0.310 172 V C -0.982 175.038 176.094 -0.123 0.000 1.158 172 V CA -1.115 61.131 62.300 -0.090 0.000 1.029 172 V CB 2.100 33.704 31.823 -0.365 0.000 1.057 172 V HN 0.413 nan 8.190 nan 0.000 0.436 173 D N 0.736 121.115 120.400 -0.035 0.000 2.249 173 D HA 0.409 5.049 4.640 -0.000 0.000 0.246 173 D C 0.761 177.103 176.300 0.069 0.000 1.114 173 D CA -0.231 53.790 54.000 0.035 0.000 0.854 173 D CB 1.940 42.789 40.800 0.082 0.000 1.132 173 D HN 0.602 nan 8.370 nan 0.000 0.461 174 R N 1.497 122.045 120.500 0.081 0.000 2.276 174 R HA 0.084 4.423 4.340 -0.000 0.000 0.196 174 R C 1.737 178.201 176.300 0.275 0.000 0.961 174 R CA 0.229 56.491 56.100 0.269 0.000 1.024 174 R CB 0.400 30.799 30.300 0.165 0.000 0.940 174 R HN 0.240 nan 8.270 nan 0.000 0.480 175 S N 0.294 116.106 115.700 0.187 0.000 2.412 175 S HA -0.009 4.460 4.470 -0.000 0.000 0.223 175 S C 0.615 175.295 174.600 0.133 0.000 1.048 175 S CA 0.485 58.776 58.200 0.152 0.000 0.954 175 S CB 0.333 63.610 63.200 0.128 0.000 0.840 175 S HN 0.212 nan 8.310 nan 0.000 0.503 176 E N 1.705 121.984 120.200 0.131 0.000 2.916 176 E HA 0.271 4.620 4.350 -0.000 0.000 0.217 176 E C -2.880 173.809 176.600 0.147 0.000 1.100 176 E CA -2.705 53.760 56.400 0.107 0.000 0.891 176 E CB 0.787 30.529 29.700 0.070 0.000 1.311 176 E HN -0.004 nan 8.360 nan 0.000 0.421 177 P HA -0.188 nan 4.420 nan 0.000 0.243 177 P C -1.259 176.179 177.300 0.231 0.000 1.107 177 P CA 1.123 64.421 63.100 0.330 0.000 0.848 177 P CB -0.177 31.608 31.700 0.143 0.000 0.771 178 Q N 1.678 121.616 119.800 0.229 0.000 2.702 178 Q HA 0.440 4.780 4.340 -0.000 0.000 0.289 178 Q C -1.283 174.786 176.000 0.114 0.000 0.923 178 Q CA -1.055 54.831 55.803 0.138 0.000 0.787 178 Q CB 0.728 29.514 28.738 0.079 0.000 1.476 178 Q HN 0.043 nan 8.270 nan 0.000 0.402 179 I N 2.307 122.936 120.570 0.099 0.000 2.379 179 I HA 0.172 4.341 4.170 -0.000 0.000 0.290 179 I C 0.994 177.138 176.117 0.045 0.000 1.063 179 I CA -0.386 60.977 61.300 0.104 0.000 1.351 179 I CB 0.524 38.608 38.000 0.139 0.000 1.410 179 I HN 0.568 nan 8.210 nan 0.000 0.505 180 R N 4.934 125.441 120.500 0.013 0.000 2.123 180 R HA 0.164 4.504 4.340 -0.000 0.000 0.209 180 R C -0.454 175.610 176.300 -0.394 0.000 1.078 180 R CA 0.873 56.841 56.100 -0.219 0.000 1.028 180 R CB 0.210 30.362 30.300 -0.247 0.000 0.939 180 R HN 0.432 nan 8.270 nan 0.000 0.463 181 Y N -0.535 119.831 120.300 0.110 0.000 2.609 181 Y HA 0.500 5.049 4.550 -0.000 0.000 0.342 181 Y C -0.183 175.787 175.900 0.115 0.000 1.058 181 Y CA -0.910 57.218 58.100 0.046 0.000 1.055 181 Y CB 1.691 40.092 38.460 -0.100 0.000 1.292 181 Y HN -0.261 nan 8.280 nan 0.000 0.476 182 L N 1.363 122.733 121.223 0.244 0.000 2.346 182 L HA 0.482 4.822 4.340 -0.000 0.000 0.274 182 L C -0.411 176.542 176.870 0.138 0.000 1.007 182 L CA -0.845 54.120 54.840 0.209 0.000 0.818 182 L CB 2.083 44.227 42.059 0.141 0.000 1.284 182 L HN 0.618 nan 8.230 nan 0.000 0.424 183 E N 1.467 121.788 120.200 0.202 0.000 2.266 183 E HA 0.479 4.829 4.350 -0.000 0.000 0.277 183 E C -1.472 175.194 176.600 0.110 0.000 1.018 183 E CA -0.538 55.951 56.400 0.148 0.000 0.840 183 E CB 1.945 31.856 29.700 0.351 0.000 1.082 183 E HN 0.249 nan 8.360 nan 0.000 0.395 184 V N 3.821 123.781 119.914 0.075 0.000 2.482 184 V HA 0.171 4.290 4.120 -0.000 0.000 0.295 184 V C -0.386 175.728 176.094 0.033 0.000 1.026 184 V CA -0.786 61.545 62.300 0.051 0.000 0.856 184 V CB 1.527 33.386 31.823 0.061 0.000 1.001 184 V HN 0.692 nan 8.190 nan 0.000 0.424 185 E N 3.819 124.029 120.200 0.016 0.000 2.105 185 E HA 0.419 4.769 4.350 -0.000 0.000 0.285 185 E C -0.541 176.046 176.600 -0.022 0.000 1.055 185 E CA -0.453 55.953 56.400 0.010 0.000 0.843 185 E CB 1.188 30.897 29.700 0.015 0.000 1.067 185 E HN 0.604 nan 8.360 nan 0.000 0.398 186 V N 3.929 123.834 119.914 -0.014 0.000 2.686 186 V HA 0.140 4.259 4.120 -0.000 0.000 0.295 186 V C 1.279 177.357 176.094 -0.027 0.000 1.055 186 V CA 0.255 62.535 62.300 -0.032 0.000 1.050 186 V CB 0.934 32.763 31.823 0.009 0.000 0.984 186 V HN 0.900 nan 8.190 nan 0.000 0.482 187 A N 4.521 127.316 122.820 -0.042 0.000 1.826 187 A HA 0.069 4.389 4.320 -0.000 0.000 0.214 187 A C 2.282 179.857 177.584 -0.015 0.000 1.212 187 A CA 1.520 53.539 52.037 -0.029 0.000 0.605 187 A CB -1.169 17.809 19.000 -0.037 0.000 0.861 187 A HN 1.357 nan 8.150 nan 0.000 0.447 188 A N 0.517 123.329 122.820 -0.013 0.000 2.225 188 A HA -0.232 4.087 4.320 -0.000 0.000 0.222 188 A C 1.323 178.906 177.584 -0.002 0.000 1.170 188 A CA 2.212 54.246 52.037 -0.005 0.000 0.672 188 A CB -0.658 18.343 19.000 0.001 0.000 0.802 188 A HN 0.894 nan 8.150 nan 0.000 0.481 189 N N -4.086 114.613 118.700 -0.001 0.000 1.958 189 N HA -0.019 4.720 4.740 -0.000 0.000 0.223 189 N C -0.217 175.293 175.510 -0.000 0.000 1.395 189 N CA 0.292 53.342 53.050 -0.001 0.000 0.737 189 N CB -0.018 38.469 38.487 -0.001 0.000 1.155 189 N HN 0.073 nan 8.380 nan 0.000 0.529 190 K N 0.804 121.203 120.400 -0.001 0.000 2.975 190 K HA -0.200 4.120 4.320 -0.000 0.000 0.257 190 K C -0.478 176.126 176.600 0.007 0.000 1.005 190 K CA 0.874 57.163 56.287 0.002 0.000 0.738 190 K CB -1.501 31.001 32.500 0.003 0.000 1.236 190 K HN 0.595 nan 8.250 nan 0.000 0.483 191 K N 1.133 121.537 120.400 0.006 0.000 2.098 191 K HA 0.207 4.527 4.320 -0.000 0.000 0.258 191 K C 0.451 177.060 176.600 0.015 0.000 0.973 191 K CA -0.612 55.679 56.287 0.007 0.000 0.898 191 K CB 1.026 33.524 32.500 -0.003 0.000 1.057 191 K HN 0.139 nan 8.250 nan 0.000 0.447 192 K N 1.241 121.653 120.400 0.020 0.000 2.211 192 K HA 0.349 4.669 4.320 -0.000 0.000 0.275 192 K C -0.596 176.008 176.600 0.006 0.000 1.024 192 K CA -0.712 55.594 56.287 0.032 0.000 0.887 192 K CB 1.137 33.675 32.500 0.063 0.000 1.084 192 K HN 0.351 nan 8.250 nan 0.000 0.463 193 V N 1.927 121.849 119.914 0.014 0.000 3.001 193 V HA 0.558 4.678 4.120 -0.000 0.000 0.314 193 V C -0.793 175.285 176.094 -0.027 0.000 1.099 193 V CA -1.212 61.083 62.300 -0.009 0.000 0.989 193 V CB 1.440 33.298 31.823 0.059 0.000 1.040 193 V HN 0.824 nan 8.190 nan 0.000 0.434 194 L N 2.889 124.043 121.223 -0.114 0.000 2.399 194 L HA 0.659 4.999 4.340 -0.000 0.000 0.265 194 L C -0.690 176.229 176.870 0.082 0.000 1.089 194 L CA -0.684 54.036 54.840 -0.199 0.000 0.802 194 L CB 1.640 43.352 42.059 -0.579 0.000 1.180 194 L HN 0.720 nan 8.230 nan 0.000 0.454 195 L N 3.933 125.195 121.223 0.064 0.000 2.482 195 L HA 0.561 4.901 4.340 -0.000 0.000 0.269 195 L C -2.692 174.204 176.870 0.043 0.000 0.967 195 L CA -1.452 53.354 54.840 -0.056 0.000 0.851 195 L CB 1.973 44.074 42.059 0.070 0.000 1.242 195 L HN 0.180 nan 8.230 nan 0.000 0.404 196 P HA 0.203 nan 4.420 nan 0.000 0.271 196 P C 0.789 178.063 177.300 -0.044 0.000 1.218 196 P CA -0.203 62.911 63.100 0.024 0.000 0.780 196 P CB 0.799 32.561 31.700 0.104 0.000 0.901 197 I N 3.107 123.620 120.570 -0.094 0.000 2.286 197 I HA -0.133 4.036 4.170 -0.000 0.000 0.248 197 I C 2.018 178.089 176.117 -0.076 0.000 1.115 197 I CA 1.930 63.205 61.300 -0.042 0.000 1.392 197 I CB -1.063 36.938 38.000 0.003 0.000 1.065 197 I HN 0.482 nan 8.210 nan 0.000 0.418 198 G N -0.665 108.045 108.800 -0.150 0.000 2.501 198 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.220 198 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.220 198 G C 1.346 176.020 174.900 -0.377 0.000 1.114 198 G CA 0.747 45.685 45.100 -0.270 0.000 0.757 198 G HN 0.485 nan 8.290 nan 0.000 0.559 199 F N 0.968 120.830 119.950 -0.148 0.000 2.704 199 F HA 0.231 4.758 4.527 -0.000 0.000 0.304 199 F C 1.024 176.744 175.800 -0.134 0.000 1.094 199 F CA -0.200 57.712 58.000 -0.148 0.000 1.275 199 F CB 0.703 39.556 39.000 -0.245 0.000 1.073 199 F HN -0.013 nan 8.300 nan 0.000 0.586 200 S N 0.698 116.384 115.700 -0.023 0.000 2.437 200 S HA 0.634 5.104 4.470 -0.000 0.000 0.305 200 S C -0.412 174.061 174.600 -0.213 0.000 1.109 200 S CA -0.822 57.293 58.200 -0.143 0.000 1.099 200 S CB 1.964 65.011 63.200 -0.255 0.000 1.004 200 S HN 0.127 nan 8.310 nan 0.000 0.475 201 R N 1.267 121.651 120.500 -0.192 0.000 2.589 201 R HA 0.598 4.938 4.340 -0.000 0.000 0.293 201 R C -1.268 174.917 176.300 -0.191 0.000 0.963 201 R CA -0.569 55.474 56.100 -0.095 0.000 0.905 201 R CB 1.057 31.353 30.300 -0.006 0.000 1.144 201 R HN 0.599 nan 8.270 nan 0.000 0.459 202 F N 0.398 120.366 119.950 0.030 0.000 2.432 202 F HA 0.227 4.754 4.527 -0.001 0.000 0.329 202 F C 0.794 176.610 175.800 0.026 0.000 1.076 202 F CA -0.363 57.655 58.000 0.030 0.000 1.018 202 F CB 1.245 40.260 39.000 0.026 0.000 1.201 202 F HN 0.336 nan 8.300 nan 0.000 0.489 203 D N 1.854 122.387 120.400 0.223 0.000 2.772 203 D HA 0.085 4.725 4.640 -0.000 0.000 0.326 203 D C 0.684 177.057 176.300 0.121 0.000 1.207 203 D CA -0.081 53.998 54.000 0.131 0.000 0.777 203 D CB 0.414 41.264 40.800 0.082 0.000 1.169 203 D HN 0.431 nan 8.370 nan 0.000 0.506 204 K N 0.650 121.128 120.400 0.129 0.000 2.077 204 K HA -0.212 4.108 4.320 -0.000 0.000 0.213 204 K C 1.282 177.916 176.600 0.057 0.000 1.051 204 K CA 0.813 57.151 56.287 0.084 0.000 0.929 204 K CB -0.212 32.311 32.500 0.038 0.000 0.715 204 K HN 0.224 nan 8.250 nan 0.000 0.451 205 K N 0.535 120.964 120.400 0.047 0.000 2.720 205 K HA 0.010 4.330 4.320 -0.000 0.000 0.206 205 K C 0.778 177.400 176.600 0.036 0.000 1.000 205 K CA 0.455 56.763 56.287 0.035 0.000 1.067 205 K CB -0.003 32.514 32.500 0.029 0.000 0.861 205 K HN 0.335 nan 8.250 nan 0.000 0.492 206 A N -0.446 122.400 122.820 0.044 0.000 2.679 206 A HA 0.116 4.436 4.320 -0.000 0.000 0.168 206 A C 0.143 177.755 177.584 0.047 0.000 1.561 206 A CA -0.401 51.660 52.037 0.040 0.000 1.139 206 A CB 0.467 19.490 19.000 0.039 0.000 1.395 206 A HN 0.376 nan 8.150 nan 0.000 0.483 207 R N -0.584 119.955 120.500 0.065 0.000 3.332 207 R HA -0.137 4.202 4.340 -0.000 0.000 0.263 207 R C -0.448 175.901 176.300 0.082 0.000 1.053 207 R CA 1.332 57.481 56.100 0.081 0.000 0.705 207 R CB -1.710 28.627 30.300 0.061 0.000 1.166 207 R HN 0.607 nan 8.270 nan 0.000 0.427 208 K N -0.254 120.197 120.400 0.086 0.000 2.238 208 K HA 0.612 4.931 4.320 -0.000 0.000 0.239 208 K C -0.302 176.326 176.600 0.048 0.000 0.987 208 K CA -0.738 55.582 56.287 0.055 0.000 0.857 208 K CB 2.051 34.573 32.500 0.037 0.000 1.154 208 K HN -0.054 nan 8.250 nan 0.000 0.439 209 V N 3.059 122.957 119.914 -0.026 0.000 2.383 209 V HA 0.203 4.322 4.120 -0.000 0.000 0.264 209 V C -0.669 175.372 176.094 -0.088 0.000 1.001 209 V CA -0.957 61.249 62.300 -0.156 0.000 0.828 209 V CB 0.696 32.390 31.823 -0.216 0.000 1.069 209 V HN 0.701 nan 8.190 nan 0.000 0.451 210 K N 1.919 122.290 120.400 -0.048 0.000 2.397 210 K HA 0.453 4.773 4.320 -0.000 0.000 0.265 210 K C -0.464 176.157 176.600 0.036 0.000 0.982 210 K CA 0.050 56.343 56.287 0.010 0.000 0.931 210 K CB 0.826 33.339 32.500 0.021 0.000 0.943 210 K HN 0.376 nan 8.250 nan 0.000 0.501 211 V N 1.787 121.763 119.914 0.104 0.000 2.614 211 V HA -0.018 4.102 4.120 -0.000 0.000 0.281 211 V C -0.061 176.121 176.094 0.148 0.000 1.031 211 V CA -0.558 61.839 62.300 0.161 0.000 0.899 211 V CB 1.235 33.251 31.823 0.322 0.000 1.037 211 V HN 0.883 nan 8.190 nan 0.000 0.456 212 D N 3.793 124.263 120.400 0.117 0.000 2.224 212 D HA -0.020 4.620 4.640 -0.000 0.000 0.205 212 D C 1.970 178.321 176.300 0.085 0.000 0.965 212 D CA 1.564 55.620 54.000 0.093 0.000 0.852 212 D CB 0.468 41.314 40.800 0.075 0.000 0.947 212 D HN 0.669 nan 8.370 nan 0.000 0.494 213 A N 0.889 123.777 122.820 0.112 0.000 1.849 213 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 213 A C 1.372 178.915 177.584 -0.068 0.000 1.225 213 A CA 1.839 53.891 52.037 0.024 0.000 0.653 213 A CB -0.911 18.061 19.000 -0.047 0.000 0.844 213 A HN 0.506 nan 8.150 nan 0.000 0.453 214 I N -4.342 116.177 120.570 -0.086 0.000 3.100 214 I HA 0.605 4.775 4.170 -0.000 0.000 0.312 214 I C -0.302 175.892 176.117 0.129 0.000 1.063 214 I CA -1.078 60.177 61.300 -0.075 0.000 1.031 214 I CB 1.697 39.512 38.000 -0.308 0.000 1.243 214 I HN 0.073 nan 8.210 nan 0.000 0.483 215 K N 1.080 121.688 120.400 0.348 0.000 2.090 215 K HA 0.505 4.824 4.320 -0.000 0.000 0.250 215 K C 0.992 177.698 176.600 0.176 0.000 1.004 215 K CA 0.072 56.463 56.287 0.173 0.000 0.919 215 K CB 1.674 34.160 32.500 -0.023 0.000 1.045 215 K HN 0.754 nan 8.250 nan 0.000 0.471 216 A N 1.767 124.693 122.820 0.178 0.000 1.903 216 A HA -0.280 4.040 4.320 -0.000 0.000 0.219 216 A C 2.124 179.818 177.584 0.183 0.000 1.191 216 A CA 2.533 54.713 52.037 0.237 0.000 0.638 216 A CB -0.992 18.058 19.000 0.082 0.000 0.823 216 A HN 0.841 nan 8.150 nan 0.000 0.451 217 A N -1.070 121.731 122.820 -0.033 0.000 1.908 217 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 217 A C 1.949 179.513 177.584 -0.033 0.000 1.181 217 A CA 1.703 53.688 52.037 -0.088 0.000 0.627 217 A CB -1.031 17.843 19.000 -0.209 0.000 0.818 217 A HN 0.693 nan 8.150 nan 0.000 0.445 218 H N -1.567 117.555 119.070 0.086 0.000 2.457 218 H HA -0.131 4.425 4.556 -0.001 0.000 0.297 218 H C 1.710 177.065 175.328 0.045 0.000 1.092 218 H CA 1.261 57.335 56.048 0.043 0.000 1.309 218 H CB -0.602 29.116 29.762 -0.073 0.000 1.382 218 H HN 0.620 nan 8.280 nan 0.000 0.535 219 F N 1.005 121.018 119.950 0.106 0.000 2.373 219 F HA -0.156 4.371 4.527 -0.001 0.000 0.300 219 F C 2.580 178.353 175.800 -0.045 0.000 1.080 219 F CA 0.702 58.717 58.000 0.025 0.000 1.417 219 F CB -0.117 38.903 39.000 0.034 0.000 1.070 219 F HN 0.174 nan 8.300 nan 0.000 0.546 220 A N -0.240 122.661 122.820 0.134 0.000 1.969 220 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 220 A C 1.822 179.369 177.584 -0.061 0.000 1.169 220 A CA 1.462 53.521 52.037 0.037 0.000 0.635 220 A CB -0.413 18.609 19.000 0.036 0.000 0.810 220 A HN 0.339 nan 8.150 nan 0.000 0.445 221 N N 0.093 118.716 118.700 -0.129 0.000 2.235 221 N HA 0.124 4.864 4.740 -0.000 0.000 0.209 221 N C -0.303 174.750 175.510 -0.762 0.000 1.122 221 N CA 0.044 52.920 53.050 -0.290 0.000 0.845 221 N CB 0.706 39.121 38.487 -0.119 0.000 1.004 221 N HN 0.186 nan 8.380 nan 0.000 0.499 222 V N 3.325 122.735 119.914 -0.839 0.000 2.599 222 V HA 0.039 4.159 4.120 -0.000 0.000 0.300 222 V C -1.807 173.965 176.094 -0.536 0.000 1.034 222 V CA -0.867 60.827 62.300 -1.009 0.000 1.115 222 V CB 0.067 31.577 31.823 -0.521 0.000 0.934 222 V HN 0.020 nan 8.190 nan 0.000 0.485 223 P HA 0.065 nan 4.420 nan 0.000 0.264 223 P C 0.043 177.247 177.300 -0.160 0.000 1.179 223 P CA 0.388 63.356 63.100 -0.220 0.000 0.763 223 P CB 0.246 31.864 31.700 -0.136 0.000 0.806 224 T N 0.190 114.680 114.554 -0.106 0.000 2.952 224 T HA 0.595 4.945 4.350 -0.000 0.000 0.286 224 T C -0.117 174.548 174.700 -0.058 0.000 1.024 224 T CA -1.021 61.028 62.100 -0.085 0.000 1.029 224 T CB 0.598 69.428 68.868 -0.063 0.000 1.094 224 T HN 0.089 nan 8.240 nan 0.000 0.515 225 L N 2.527 123.716 121.223 -0.057 0.000 2.305 225 L HA 0.347 4.686 4.340 -0.000 0.000 0.281 225 L C 1.469 178.345 176.870 0.010 0.000 1.085 225 L CA -0.717 54.107 54.840 -0.026 0.000 0.813 225 L CB 1.351 43.398 42.059 -0.020 0.000 1.157 225 L HN 0.991 nan 8.230 nan 0.000 0.436 226 S N 2.353 118.063 115.700 0.017 0.000 2.840 226 S HA 0.042 4.512 4.470 -0.000 0.000 0.235 226 S C 0.214 174.833 174.600 0.031 0.000 0.968 226 S CA -0.269 57.939 58.200 0.014 0.000 1.026 226 S CB -0.589 62.609 63.200 -0.003 0.000 0.788 226 S HN 0.810 nan 8.310 nan 0.000 0.487 227 N N 0.761 119.494 118.700 0.055 0.000 5.094 227 N HA 0.116 4.855 4.740 -0.000 0.000 0.159 227 N C -3.134 172.455 175.510 0.132 0.000 1.016 227 N CA -0.948 52.146 53.050 0.074 0.000 1.158 227 N CB 1.299 39.828 38.487 0.070 0.000 1.540 227 N HN -0.048 nan 8.380 nan 0.000 0.969 228 P HA 0.179 nan 4.420 nan 0.000 0.245 228 P C -0.377 177.044 177.300 0.201 0.000 1.212 228 P CA 0.660 63.881 63.100 0.201 0.000 0.774 228 P CB 0.396 32.172 31.700 0.126 0.000 0.999 229 D N -0.414 120.051 120.400 0.107 0.000 2.440 229 D HA 0.115 4.754 4.640 -0.000 0.000 0.216 229 D C 0.774 177.044 176.300 -0.050 0.000 1.150 229 D CA 0.366 54.330 54.000 -0.060 0.000 0.832 229 D CB 0.612 41.379 40.800 -0.055 0.000 0.992 229 D HN 0.437 nan 8.370 nan 0.000 0.502 230 Q N -1.728 118.211 119.800 0.232 0.000 2.874 230 Q HA 0.514 4.854 4.340 -0.000 0.000 0.303 230 Q C -1.639 174.629 176.000 0.447 0.000 0.876 230 Q CA -0.999 55.005 55.803 0.334 0.000 0.765 230 Q CB 2.068 30.898 28.738 0.153 0.000 1.478 230 Q HN -0.109 nan 8.270 nan 0.000 0.434 231 V N 0.502 120.613 119.914 0.329 0.000 2.888 231 V HA 0.794 4.914 4.120 -0.000 0.000 0.309 231 V C -1.011 175.162 176.094 0.132 0.000 1.114 231 V CA 0.220 62.598 62.300 0.129 0.000 0.940 231 V CB 2.340 34.129 31.823 -0.058 0.000 1.021 231 V HN 1.012 nan 8.190 nan 0.000 0.426 232 T N 3.501 118.118 114.554 0.105 0.000 2.944 232 T HA 0.496 4.845 4.350 -0.000 0.000 0.284 232 T C 1.256 176.018 174.700 0.104 0.000 1.010 232 T CA -0.561 61.612 62.100 0.121 0.000 1.025 232 T CB 1.428 70.373 68.868 0.128 0.000 1.079 232 T HN 0.582 nan 8.240 nan 0.000 0.516 233 L N -0.157 121.105 121.223 0.065 0.000 2.043 233 L HA -0.099 4.241 4.340 -0.000 0.000 0.212 233 L C 2.453 179.348 176.870 0.043 0.000 1.075 233 L CA 1.783 56.638 54.840 0.026 0.000 0.752 233 L CB -0.793 41.224 42.059 -0.071 0.000 0.891 233 L HN 0.776 nan 8.230 nan 0.000 0.432 234 Y N 1.121 121.398 120.300 -0.037 0.000 2.128 234 Y HA -0.308 4.241 4.550 -0.000 0.000 0.284 234 Y C 2.510 178.403 175.900 -0.012 0.000 1.154 234 Y CA 2.000 60.087 58.100 -0.023 0.000 1.149 234 Y CB -0.072 38.375 38.460 -0.021 0.000 0.976 234 Y HN 0.182 nan 8.280 nan 0.000 0.505 235 E N -0.281 120.040 120.200 0.203 0.000 2.274 235 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 235 E C 1.972 178.560 176.600 -0.021 0.000 0.996 235 E CA 1.034 57.489 56.400 0.093 0.000 0.840 235 E CB -0.025 29.723 29.700 0.079 0.000 0.772 235 E HN 0.670 nan 8.360 nan 0.000 0.491 236 E N 0.873 121.076 120.200 0.006 0.000 2.046 236 E HA -0.171 4.179 4.350 -0.000 0.000 0.190 236 E C 1.460 178.096 176.600 0.060 0.000 0.982 236 E CA 1.053 57.489 56.400 0.060 0.000 0.800 236 E CB -0.045 29.751 29.700 0.160 0.000 0.756 236 E HN 0.187 nan 8.360 nan 0.000 0.449 237 D N 0.908 121.302 120.400 -0.009 0.000 2.084 237 D HA -0.139 4.501 4.640 -0.000 0.000 0.194 237 D C 1.850 178.128 176.300 -0.037 0.000 0.990 237 D CA 1.026 55.008 54.000 -0.030 0.000 0.826 237 D CB 0.003 40.742 40.800 -0.101 0.000 0.971 237 D HN -0.084 nan 8.370 nan 0.000 0.453 238 K N 0.414 120.742 120.400 -0.120 0.000 2.127 238 K HA -0.111 4.209 4.320 -0.000 0.000 0.208 238 K C 2.149 178.755 176.600 0.010 0.000 1.047 238 K CA 0.443 56.676 56.287 -0.090 0.000 0.927 238 K CB -0.821 31.597 32.500 -0.136 0.000 0.716 238 K HN 0.166 nan 8.250 nan 0.000 0.450 239 V N 1.117 121.050 119.914 0.032 0.000 2.239 239 V HA -0.279 3.840 4.120 -0.000 0.000 0.242 239 V C 2.636 178.887 176.094 0.261 0.000 1.038 239 V CA 1.818 64.190 62.300 0.121 0.000 1.002 239 V CB -0.697 31.170 31.823 0.074 0.000 0.641 239 V HN 0.281 nan 8.190 nan 0.000 0.449 240 C N 0.901 120.344 119.300 0.238 0.000 2.398 240 C HA -0.190 4.270 4.460 -0.000 0.000 0.276 240 C C 3.101 178.195 174.990 0.174 0.000 1.222 240 C CA 0.735 59.921 59.018 0.280 0.000 1.746 240 C CB -1.693 26.219 27.740 0.287 0.000 2.039 240 C HN 0.638 nan 8.230 nan 0.000 0.470 241 A N -0.483 122.403 122.820 0.110 0.000 1.940 241 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 241 A C 1.998 179.572 177.584 -0.018 0.000 1.176 241 A CA 2.058 54.117 52.037 0.037 0.000 0.631 241 A CB -0.991 18.015 19.000 0.011 0.000 0.814 241 A HN 0.698 nan 8.150 nan 0.000 0.446 242 Y N -0.853 119.385 120.300 -0.102 0.000 2.089 242 Y HA -0.288 4.262 4.550 -0.000 0.000 0.282 242 Y C 2.213 177.918 175.900 -0.326 0.000 1.139 242 Y CA 2.073 60.044 58.100 -0.215 0.000 1.123 242 Y CB -0.744 37.540 38.460 -0.294 0.000 0.980 242 Y HN 0.377 nan 8.280 nan 0.000 0.493 243 Y N -0.158 119.880 120.300 -0.436 0.000 2.165 243 Y HA -0.264 4.285 4.550 -0.000 0.000 0.286 243 Y C 2.711 178.136 175.900 -0.792 0.000 1.155 243 Y CA 1.558 59.180 58.100 -0.797 0.000 1.164 243 Y CB -1.041 36.677 38.460 -1.236 0.000 0.978 243 Y HN 0.266 nan 8.280 nan 0.000 0.513 244 A N 0.243 122.826 122.820 -0.394 0.000 1.908 244 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 244 A C 2.603 180.060 177.584 -0.211 0.000 1.181 244 A CA 1.807 53.785 52.037 -0.098 0.000 0.627 244 A CB -1.598 17.460 19.000 0.097 0.000 0.818 244 A HN 0.492 nan 8.150 nan 0.000 0.445 245 G N -0.435 108.199 108.800 -0.277 0.000 2.505 245 G HA2 -0.100 3.859 3.960 -0.000 0.000 0.220 245 G HA3 -0.100 3.859 3.960 -0.000 0.000 0.220 245 G C 1.514 176.213 174.900 -0.335 0.000 1.145 245 G CA 1.318 46.241 45.100 -0.294 0.000 0.761 245 G HN 0.822 nan 8.290 nan 0.000 0.571 246 G N 0.316 108.879 108.800 -0.395 0.000 2.501 246 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.220 246 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.220 246 G C 1.773 176.540 174.900 -0.222 0.000 1.114 246 G CA 0.888 45.776 45.100 -0.353 0.000 0.757 246 G HN 0.323 nan 8.290 nan 0.000 0.559 247 K N -0.533 119.747 120.400 -0.199 0.000 2.280 247 K HA 0.039 4.358 4.320 -0.000 0.000 0.202 247 K C 1.956 178.458 176.600 -0.164 0.000 1.047 247 K CA 0.703 56.916 56.287 -0.124 0.000 0.942 247 K CB 0.010 32.470 32.500 -0.065 0.000 0.739 247 K HN 0.479 nan 8.250 nan 0.000 0.457 248 L N -1.868 119.187 121.223 -0.280 0.000 2.803 248 L HA 0.137 4.476 4.340 -0.000 0.000 0.246 248 L C 0.670 177.435 176.870 -0.175 0.000 1.100 248 L CA 0.439 55.108 54.840 -0.285 0.000 0.919 248 L CB 0.440 42.230 42.059 -0.448 0.000 1.285 248 L HN -0.095 nan 8.230 nan 0.000 0.522 249 Y N -0.787 119.423 120.300 -0.149 0.000 2.467 249 Y HA 0.513 5.063 4.550 -0.000 0.000 0.250 249 Y C 2.012 177.793 175.900 -0.198 0.000 1.155 249 Y CA -0.195 57.809 58.100 -0.160 0.000 1.249 249 Y CB -0.614 37.731 38.460 -0.192 0.000 1.146 249 Y HN 0.198 nan 8.280 nan 0.000 0.524 250 A N -0.627 122.154 122.820 -0.066 0.000 2.238 250 A HA 0.276 4.596 4.320 -0.000 0.000 0.208 250 A C 0.619 178.231 177.584 0.046 0.000 1.177 250 A CA 0.905 52.887 52.037 -0.091 0.000 0.804 250 A CB -0.217 18.725 19.000 -0.097 0.000 0.823 250 A HN 0.172 nan 8.150 nan 0.000 0.482 251 T N -2.239 112.335 114.554 0.034 0.000 2.885 251 T HA 0.471 4.821 4.350 -0.000 0.000 0.322 251 T C 0.264 174.984 174.700 0.034 0.000 1.387 251 T CA -0.025 62.101 62.100 0.043 0.000 1.041 251 T CB 1.679 70.567 68.868 0.034 0.000 1.287 251 T HN 0.322 nan 8.240 nan 0.000 0.491 252 A N 0.547 123.385 122.820 0.030 0.000 2.327 252 A HA 0.343 4.663 4.320 -0.000 0.000 0.228 252 A C 1.042 178.634 177.584 0.014 0.000 1.275 252 A CA 0.556 52.606 52.037 0.023 0.000 0.875 252 A CB -0.393 18.619 19.000 0.019 0.000 0.925 252 A HN 0.802 nan 8.150 nan 0.000 0.493 253 E N -1.664 118.543 120.200 0.011 0.000 2.505 253 E HA 0.162 4.511 4.350 -0.000 0.000 0.212 253 E C 1.887 178.486 176.600 -0.003 0.000 0.825 253 E CA -0.116 56.286 56.400 0.004 0.000 1.333 253 E CB 0.137 29.841 29.700 0.006 0.000 1.319 253 E HN 0.414 nan 8.360 nan 0.000 0.658 254 R N 1.083 121.581 120.500 -0.003 0.000 2.075 254 R HA -0.014 4.326 4.340 -0.000 0.000 0.230 254 R C 2.230 178.513 176.300 -0.028 0.000 1.140 254 R CA 1.549 57.638 56.100 -0.018 0.000 0.928 254 R CB -0.383 29.903 30.300 -0.023 0.000 0.834 254 R HN 0.162 nan 8.270 nan 0.000 0.429 255 A N 0.488 123.299 122.820 -0.016 0.000 2.148 255 A HA -0.078 4.242 4.320 -0.000 0.000 0.222 255 A C 1.161 178.731 177.584 -0.024 0.000 1.161 255 A CA 1.671 53.700 52.037 -0.013 0.000 0.662 255 A CB -0.689 18.340 19.000 0.048 0.000 0.799 255 A HN 0.477 nan 8.150 nan 0.000 0.466 256 G N -1.405 107.383 108.800 -0.020 0.000 2.613 256 G HA2 0.516 4.476 3.960 -0.000 0.000 0.303 256 G HA3 0.516 4.476 3.960 -0.000 0.000 0.303 256 G C -1.956 172.929 174.900 -0.025 0.000 1.312 256 G CA -1.025 44.060 45.100 -0.024 0.000 1.036 256 G HN 0.188 nan 8.290 nan 0.000 0.513 257 P HA 0.151 nan 4.420 nan 0.000 0.300 257 P C 0.059 177.351 177.300 -0.014 0.000 1.294 257 P CA -0.052 63.037 63.100 -0.019 0.000 0.757 257 P CB 1.134 32.825 31.700 -0.014 0.000 1.377 258 L N -2.826 118.391 121.223 -0.011 0.000 3.066 258 L HA 0.275 4.615 4.340 -0.000 0.000 0.272 258 L C 1.284 178.151 176.870 -0.005 0.000 1.101 258 L CA 0.017 54.852 54.840 -0.008 0.000 1.022 258 L CB -0.134 41.920 42.059 -0.009 0.000 1.600 258 L HN 0.179 nan 8.230 nan 0.000 0.559 259 L N 0.000 121.220 121.223 -0.005 0.000 2.949 259 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 259 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 259 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 259 L HN 0.000 nan 8.230 nan 0.000 0.502