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 2old_1_B DATA FIRST_RESID 2 DATA SEQUENCE SALPQPASVS GSPGQSITIS cTGTSSDVGG YDLVSWYQHH PGGAPKLIIY DATA SEQUENCE EVTNRPSGVS DRFSGSKSGN TASLTISGLQ AEDEADYYcS SYASGSTPRI DATA SEQUENCE FGGGTRLTVL GQPKAAPSVT LFPPSSEELQ ANKATLVcLI SDFYPGAVTV DATA SEQUENCE AWKADSSPVK AGVETTTPSK QSNNKYAASS YLSLTPEQWK SHRSYScQVT DATA SEQUENCE HEGSTVEKTV APTECS 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 0.000 174.624 174.600 0.041 0.000 1.055 2 S CA 0.000 58.218 58.200 0.030 0.000 1.107 2 S CB 0.000 63.215 63.200 0.026 0.000 0.593 3 A N 1.843 124.695 122.820 0.053 0.000 2.346 3 A HA 0.643 4.963 4.320 -0.000 0.000 0.255 3 A C -0.229 177.389 177.584 0.056 0.000 1.113 3 A CA -0.326 51.753 52.037 0.071 0.000 0.798 3 A CB -0.164 18.891 19.000 0.092 0.000 1.073 3 A HN 0.845 nan 8.150 nan 0.000 0.502 4 L N 1.521 122.778 121.223 0.057 0.000 2.261 4 L HA 0.344 4.684 4.340 -0.000 0.000 0.289 4 L C -2.127 174.772 176.870 0.048 0.000 1.059 4 L CA -1.764 53.096 54.840 0.034 0.000 0.816 4 L CB 0.403 42.460 42.059 -0.004 0.000 1.191 4 L HN 0.340 nan 8.230 nan 0.000 0.431 5 P HA 0.091 nan 4.420 nan 0.000 0.263 5 P C -0.858 176.480 177.300 0.064 0.000 1.195 5 P CA 0.178 63.309 63.100 0.053 0.000 0.762 5 P CB 0.464 32.191 31.700 0.045 0.000 0.799 6 Q N 3.719 123.560 119.800 0.068 0.000 2.421 6 Q HA 0.434 4.774 4.340 -0.000 0.000 0.280 6 Q C -2.496 173.545 176.000 0.067 0.000 1.085 6 Q CA -2.277 53.578 55.803 0.086 0.000 0.807 6 Q CB 1.411 30.207 28.738 0.097 0.000 1.405 6 Q HN 0.266 nan 8.270 nan 0.000 0.419 7 P HA -0.015 nan 4.420 nan 0.000 0.263 7 P C -0.264 177.062 177.300 0.043 0.000 1.195 7 P CA 0.335 63.466 63.100 0.051 0.000 0.762 7 P CB 0.705 32.433 31.700 0.048 0.000 0.799 8 A N 3.100 125.942 122.820 0.036 0.000 1.978 8 A HA -0.009 4.311 4.320 -0.000 0.000 0.220 8 A C 0.865 178.469 177.584 0.033 0.000 1.170 8 A CA 1.826 53.882 52.037 0.031 0.000 0.636 8 A CB -0.529 18.490 19.000 0.031 0.000 0.810 8 A HN 0.642 nan 8.150 nan 0.000 0.448 9 S N -3.654 112.067 115.700 0.035 0.000 2.567 9 S HA 0.631 5.101 4.470 -0.000 0.000 0.270 9 S C -1.157 173.463 174.600 0.032 0.000 1.152 9 S CA -0.363 57.861 58.200 0.039 0.000 0.835 9 S CB 1.483 64.706 63.200 0.039 0.000 1.115 9 S HN 0.647 nan 8.310 nan 0.000 0.459 10 V N 0.711 120.644 119.914 0.032 0.000 3.087 10 V HA 0.827 4.947 4.120 -0.000 0.000 0.306 10 V C -0.727 175.380 176.094 0.022 0.000 1.187 10 V CA -0.609 61.700 62.300 0.016 0.000 0.999 10 V CB 2.354 34.173 31.823 -0.007 0.000 1.049 10 V HN 1.085 nan 8.190 nan 0.000 0.431 11 S N 0.508 116.216 115.700 0.014 0.000 2.548 11 S HA 0.950 5.419 4.470 -0.000 0.000 0.286 11 S C -0.008 174.596 174.600 0.008 0.000 1.098 11 S CA -0.174 58.040 58.200 0.024 0.000 0.930 11 S CB 2.088 65.308 63.200 0.035 0.000 1.070 11 S HN 1.311 nan 8.310 nan 0.000 0.480 12 G N 0.573 109.380 108.800 0.012 0.000 2.788 12 G HA2 0.714 4.674 3.960 -0.000 0.000 0.293 12 G HA3 0.714 4.674 3.960 -0.000 0.000 0.293 12 G C -1.486 173.421 174.900 0.012 0.000 1.392 12 G CA -0.588 44.510 45.100 -0.003 0.000 0.810 12 G HN 0.634 nan 8.290 nan 0.000 0.508 13 S N 0.359 116.058 115.700 -0.001 0.000 2.570 13 S HA 0.678 5.148 4.470 -0.000 0.000 0.286 13 S C -2.856 171.739 174.600 -0.007 0.000 1.099 13 S CA -0.827 57.375 58.200 0.004 0.000 0.913 13 S CB 2.348 65.548 63.200 0.001 0.000 1.085 13 S HN 0.397 nan 8.310 nan 0.000 0.480 14 P HA 0.123 nan 4.420 nan 0.000 0.261 14 P C 1.001 178.288 177.300 -0.021 0.000 1.173 14 P CA 1.474 64.569 63.100 -0.009 0.000 0.760 14 P CB 0.069 31.765 31.700 -0.007 0.000 0.783 15 G N 1.198 109.980 108.800 -0.029 0.000 2.284 15 G HA2 -0.237 3.722 3.960 -0.000 0.000 0.247 15 G HA3 -0.237 3.722 3.960 -0.000 0.000 0.247 15 G C 0.466 175.337 174.900 -0.048 0.000 1.012 15 G CA -0.211 44.868 45.100 -0.036 0.000 0.618 15 G HN 0.513 nan 8.290 nan 0.000 0.521 16 Q N 0.491 120.262 119.800 -0.047 0.000 2.697 16 Q HA 0.556 4.896 4.340 -0.000 0.000 0.196 16 Q C 0.431 176.382 176.000 -0.082 0.000 1.121 16 Q CA 0.748 56.518 55.803 -0.055 0.000 1.151 16 Q CB 0.966 29.677 28.738 -0.045 0.000 1.250 16 Q HN 0.644 nan 8.270 nan 0.000 0.658 17 S N -0.274 115.373 115.700 -0.088 0.000 2.538 17 S HA 0.685 5.155 4.470 -0.000 0.000 0.288 17 S C -1.004 173.523 174.600 -0.122 0.000 1.108 17 S CA -0.745 57.383 58.200 -0.120 0.000 0.971 17 S CB 0.507 63.641 63.200 -0.111 0.000 1.041 17 S HN 0.428 nan 8.310 nan 0.000 0.483 18 I N 1.064 121.537 120.570 -0.162 0.000 2.934 18 I HA 0.816 4.986 4.170 -0.000 0.000 0.306 18 I C -0.641 175.363 176.117 -0.188 0.000 1.110 18 I CA -0.346 60.862 61.300 -0.153 0.000 1.019 18 I CB 2.167 40.079 38.000 -0.147 0.000 1.227 18 I HN 0.442 nan 8.210 nan 0.000 0.434 19 T N 5.455 119.917 114.554 -0.153 0.000 2.848 19 T HA 0.691 5.041 4.350 -0.000 0.000 0.285 19 T C -0.436 174.179 174.700 -0.142 0.000 0.995 19 T CA -0.226 61.774 62.100 -0.166 0.000 0.970 19 T CB 1.069 69.868 68.868 -0.116 0.000 0.976 19 T HN 0.484 nan 8.240 nan 0.000 0.441 20 I N 2.927 123.382 120.570 -0.192 0.000 2.433 20 I HA 0.450 4.620 4.170 -0.000 0.000 0.292 20 I C 0.567 176.695 176.117 0.018 0.000 1.001 20 I CA -0.789 60.457 61.300 -0.090 0.000 1.119 20 I CB 1.934 39.862 38.000 -0.120 0.000 1.289 20 I HN 0.645 nan 8.210 nan 0.000 0.438 21 S N 4.417 120.198 115.700 0.135 0.000 2.690 21 S HA 0.608 5.078 4.470 -0.000 0.000 0.291 21 S C -0.650 174.148 174.600 0.331 0.000 1.138 21 S CA -0.687 57.642 58.200 0.215 0.000 1.013 21 S CB 2.008 65.279 63.200 0.118 0.000 1.053 21 S HN 0.754 nan 8.310 nan 0.000 0.539 22 c N 2.537 121.316 118.600 0.299 0.000 2.442 22 c HA 0.636 5.206 4.570 -0.000 0.000 0.335 22 c C -0.212 173.936 174.090 0.097 0.000 1.134 22 c CA -0.215 56.211 56.329 0.162 0.000 1.344 22 c CB -0.132 42.388 42.510 0.017 0.000 1.956 22 c HN 0.957 nan 8.230 nan 0.000 0.438 23 T N 5.334 119.929 114.554 0.069 0.000 2.727 23 T HA 0.573 4.923 4.350 -0.000 0.000 0.298 23 T C 0.709 175.430 174.700 0.035 0.000 0.942 23 T CA 0.319 62.450 62.100 0.052 0.000 0.997 23 T CB 1.078 69.976 68.868 0.049 0.000 0.917 23 T HN 0.972 nan 8.240 nan 0.000 0.487 24 G N 2.092 110.911 108.800 0.033 0.000 3.122 24 G HA2 0.822 4.781 3.960 -0.000 0.000 0.180 24 G HA3 0.822 4.781 3.960 -0.000 0.000 0.180 24 G C -0.160 174.758 174.900 0.029 0.000 1.279 24 G CA -0.417 44.699 45.100 0.027 0.000 0.987 24 G HN 0.797 nan 8.290 nan 0.000 0.589 25 T N -4.211 110.362 114.554 0.031 0.000 2.696 25 T HA 0.449 4.799 4.350 -0.000 0.000 0.291 25 T C 1.429 176.142 174.700 0.022 0.000 1.095 25 T CA 0.753 62.868 62.100 0.026 0.000 1.026 25 T CB 1.036 69.920 68.868 0.027 0.000 1.390 25 T HN 1.070 nan 8.240 nan 0.000 0.513 26 S N -0.058 115.647 115.700 0.008 0.000 2.507 26 S HA -0.017 4.453 4.470 -0.000 0.000 0.235 26 S C 1.618 176.208 174.600 -0.016 0.000 0.988 26 S CA 1.029 59.219 58.200 -0.017 0.000 0.944 26 S CB -0.830 62.357 63.200 -0.022 0.000 0.762 26 S HN 0.601 nan 8.310 nan 0.000 0.526 27 S N 1.654 117.378 115.700 0.040 0.000 2.548 27 S HA 0.166 4.636 4.470 -0.000 0.000 0.215 27 S C 0.457 175.204 174.600 0.245 0.000 0.976 27 S CA 0.454 58.721 58.200 0.111 0.000 0.908 27 S CB -0.051 63.204 63.200 0.092 0.000 0.781 27 S HN 0.950 nan 8.310 nan 0.000 0.519 28 D N -0.530 119.982 120.400 0.186 0.000 2.988 28 D HA 0.164 4.804 4.640 -0.000 0.000 0.159 28 D C 1.381 177.811 176.300 0.217 0.000 1.304 28 D CA -0.458 53.694 54.000 0.254 0.000 1.564 28 D CB -0.325 40.543 40.800 0.113 0.000 1.421 28 D HN -0.114 nan 8.370 nan 0.000 0.178 29 V N 0.857 120.834 119.914 0.106 0.000 2.277 29 V HA -0.179 3.941 4.120 -0.000 0.000 0.253 29 V C 2.312 178.443 176.094 0.061 0.000 1.067 29 V CA 2.503 64.847 62.300 0.073 0.000 1.047 29 V CB -1.026 30.820 31.823 0.039 0.000 0.649 29 V HN 0.639 nan 8.190 nan 0.000 0.447 30 G N -1.365 107.454 108.800 0.033 0.000 2.985 30 G HA2 0.170 4.130 3.960 -0.000 0.000 0.209 30 G HA3 0.170 4.130 3.960 -0.000 0.000 0.209 30 G C 1.275 176.122 174.900 -0.088 0.000 1.165 30 G CA 0.637 45.730 45.100 -0.012 0.000 0.776 30 G HN 0.620 nan 8.290 nan 0.000 0.541 31 G N -1.018 107.692 108.800 -0.149 0.000 2.833 31 G HA2 0.418 4.378 3.960 -0.000 0.000 0.210 31 G HA3 0.418 4.378 3.960 -0.000 0.000 0.210 31 G C 0.033 174.387 174.900 -0.910 0.000 1.139 31 G CA -0.043 44.736 45.100 -0.535 0.000 0.771 31 G HN 0.342 nan 8.290 nan 0.000 0.535 32 Y N -1.083 119.226 120.300 0.016 0.000 2.689 32 Y HA 0.454 5.004 4.550 -0.000 0.000 0.333 32 Y C -0.991 174.890 175.900 -0.031 0.000 1.190 32 Y CA -1.440 56.643 58.100 -0.028 0.000 1.063 32 Y CB 1.296 39.722 38.460 -0.056 0.000 1.294 32 Y HN -0.203 nan 8.280 nan 0.000 0.466 33 D N 1.738 122.205 120.400 0.112 0.000 3.163 33 D HA 0.328 4.968 4.640 -0.000 0.000 0.284 33 D C -0.714 175.610 176.300 0.039 0.000 1.368 33 D CA 0.392 54.422 54.000 0.050 0.000 0.895 33 D CB -0.025 40.783 40.800 0.014 0.000 1.061 33 D HN 0.366 nan 8.370 nan 0.000 0.496 34 L N 0.581 121.842 121.223 0.065 0.000 2.783 34 L HA 0.312 4.652 4.340 -0.000 0.000 0.265 34 L C -0.592 176.298 176.870 0.033 0.000 1.398 34 L CA -0.415 54.448 54.840 0.039 0.000 0.802 34 L CB 1.289 43.342 42.059 -0.009 0.000 1.126 34 L HN -0.218 nan 8.230 nan 0.000 0.529 35 V N -0.198 119.726 119.914 0.017 0.000 2.427 35 V HA 0.513 4.633 4.120 -0.000 0.000 0.286 35 V C 0.266 176.318 176.094 -0.069 0.000 1.034 35 V CA -0.113 62.154 62.300 -0.055 0.000 0.893 35 V CB 1.932 33.742 31.823 -0.021 0.000 0.982 35 V HN 0.440 nan 8.190 nan 0.000 0.452 36 S N 2.846 118.413 115.700 -0.222 0.000 2.600 36 S HA 0.735 5.205 4.470 -0.000 0.000 0.300 36 S C -1.519 172.761 174.600 -0.532 0.000 1.087 36 S CA -0.584 57.468 58.200 -0.247 0.000 0.965 36 S CB 1.669 64.711 63.200 -0.262 0.000 1.089 36 S HN 0.634 nan 8.310 nan 0.000 0.496 37 W N 0.942 122.005 121.300 -0.395 0.000 2.936 37 W HA 0.650 5.310 4.660 -0.000 0.000 0.338 37 W C -1.496 174.759 176.519 -0.440 0.000 1.121 37 W CA -0.534 56.650 57.345 -0.269 0.000 1.209 37 W CB 1.020 30.491 29.460 0.018 0.000 1.420 37 W HN 0.570 nan 8.180 nan 0.000 0.516 38 Y N 0.761 121.354 120.300 0.489 0.000 2.477 38 Y HA 0.408 4.958 4.550 0.000 0.000 0.347 38 Y C -0.151 175.923 175.900 0.290 0.000 0.981 38 Y CA -1.460 56.834 58.100 0.323 0.000 1.033 38 Y CB 1.963 40.563 38.460 0.235 0.000 1.245 38 Y HN 0.320 nan 8.280 nan 0.000 0.455 39 Q N 3.264 123.199 119.800 0.225 0.000 2.282 39 Q HA 0.319 4.659 4.340 -0.000 0.000 0.260 39 Q C -1.626 174.355 176.000 -0.032 0.000 0.964 39 Q CA -0.621 55.066 55.803 -0.192 0.000 0.880 39 Q CB 1.230 29.837 28.738 -0.217 0.000 1.286 39 Q HN 0.921 nan 8.270 nan 0.000 0.445 40 H N 3.799 122.708 119.070 -0.268 0.000 3.172 40 H HA 0.217 4.773 4.556 -0.000 0.000 0.322 40 H C -1.445 173.783 175.328 -0.168 0.000 1.003 40 H CA -0.611 55.371 56.048 -0.110 0.000 1.466 40 H CB 0.644 30.428 29.762 0.036 0.000 1.673 40 H HN 0.828 nan 8.280 nan 0.000 0.512 41 H N 5.845 124.662 119.070 -0.422 0.000 2.800 41 H HA 0.186 4.742 4.556 -0.000 0.000 0.291 41 H C -2.144 172.814 175.328 -0.617 0.000 1.076 41 H CA -1.218 54.614 56.048 -0.361 0.000 1.452 41 H CB 0.822 30.475 29.762 -0.181 0.000 1.461 41 H HN 0.475 nan 8.280 nan 0.000 0.488 42 P HA -0.074 nan 4.420 nan 0.000 0.261 42 P C 1.031 178.266 177.300 -0.108 0.000 1.173 42 P CA 1.493 64.448 63.100 -0.243 0.000 0.760 42 P CB 0.690 32.363 31.700 -0.044 0.000 0.783 43 G N 1.639 110.425 108.800 -0.023 0.000 2.258 43 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.233 43 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.233 43 G C 0.576 175.490 174.900 0.024 0.000 1.006 43 G CA -0.122 44.984 45.100 0.011 0.000 0.620 43 G HN 0.894 nan 8.290 nan 0.000 0.511 44 G N -0.117 108.684 108.800 0.002 0.000 2.613 44 G HA2 0.820 4.780 3.960 -0.000 0.000 0.303 44 G HA3 0.820 4.780 3.960 -0.000 0.000 0.303 44 G C 0.102 175.107 174.900 0.175 0.000 1.312 44 G CA 0.308 45.438 45.100 0.049 0.000 1.036 44 G HN 1.478 nan 8.290 nan 0.000 0.513 45 A N -0.066 122.844 122.820 0.149 0.000 2.310 45 A HA 0.754 5.074 4.320 -0.000 0.000 0.299 45 A C -2.269 175.451 177.584 0.226 0.000 1.147 45 A CA -1.165 50.961 52.037 0.148 0.000 0.818 45 A CB 0.510 19.546 19.000 0.061 0.000 1.096 45 A HN 0.440 nan 8.150 nan 0.000 0.495 46 P HA 0.215 nan 4.420 nan 0.000 0.268 46 P C -0.666 176.713 177.300 0.131 0.000 1.208 46 P CA 0.052 63.213 63.100 0.102 0.000 0.777 46 P CB 0.426 32.016 31.700 -0.183 0.000 0.875 47 K N 2.415 122.925 120.400 0.184 0.000 2.463 47 K HA 0.383 4.703 4.320 -0.000 0.000 0.255 47 K C -1.152 175.579 176.600 0.218 0.000 0.942 47 K CA -0.953 55.428 56.287 0.157 0.000 0.814 47 K CB 0.836 33.395 32.500 0.098 0.000 1.122 47 K HN 0.247 nan 8.250 nan 0.000 0.425 48 L N 7.267 128.612 121.223 0.203 0.000 2.433 48 L HA 0.194 4.534 4.340 -0.000 0.000 0.275 48 L C 0.504 177.429 176.870 0.092 0.000 1.128 48 L CA 0.589 55.527 54.840 0.163 0.000 0.875 48 L CB 0.368 42.499 42.059 0.120 0.000 1.171 48 L HN 0.794 nan 8.230 nan 0.000 0.463 49 I N 2.697 123.317 120.570 0.084 0.000 4.288 49 I HA 0.399 4.569 4.170 -0.000 0.000 0.331 49 I C -0.223 175.975 176.117 0.135 0.000 1.322 49 I CA -0.035 61.304 61.300 0.065 0.000 1.149 49 I CB 0.542 38.530 38.000 -0.020 0.000 1.112 49 I HN 0.277 nan 8.210 nan 0.000 0.403 50 I N 1.885 122.568 120.570 0.188 0.000 2.775 50 I HA 0.409 4.579 4.170 -0.000 0.000 0.295 50 I C -1.430 174.839 176.117 0.253 0.000 1.287 50 I CA -0.604 60.827 61.300 0.218 0.000 1.029 50 I CB 2.189 40.351 38.000 0.269 0.000 1.282 50 I HN 0.215 nan 8.210 nan 0.000 0.426 51 Y N 1.655 121.981 120.300 0.043 0.000 2.571 51 Y HA 0.579 5.129 4.550 -0.000 0.000 0.341 51 Y C -0.102 175.815 175.900 0.028 0.000 1.076 51 Y CA -1.092 57.014 58.100 0.010 0.000 1.029 51 Y CB 1.450 39.910 38.460 -0.000 0.000 1.308 51 Y HN 0.686 nan 8.280 nan 0.000 0.461 52 E N 1.971 122.198 120.200 0.046 0.000 2.320 52 E HA -0.242 4.108 4.350 -0.000 0.000 0.234 52 E C 0.338 176.907 176.600 -0.052 0.000 1.183 52 E CA 0.685 57.067 56.400 -0.029 0.000 0.713 52 E CB -1.543 28.101 29.700 -0.094 0.000 1.226 52 E HN 0.929 nan 8.360 nan 0.000 0.382 53 V N -3.111 116.811 119.914 0.014 0.000 0.489 53 V HA -0.477 3.643 4.120 -0.000 0.000 0.092 53 V C 1.733 177.856 176.094 0.048 0.000 2.367 53 V CA 3.027 65.362 62.300 0.060 0.000 3.630 53 V CB -1.824 30.022 31.823 0.040 0.000 0.914 53 V HN 0.751 nan 8.190 nan 0.000 0.957 54 T N -4.098 110.430 114.554 -0.044 0.000 3.058 54 T HA 0.247 4.597 4.350 -0.000 0.000 0.278 54 T C 0.299 174.913 174.700 -0.143 0.000 0.974 54 T CA 0.412 62.476 62.100 -0.060 0.000 0.893 54 T CB -0.061 68.778 68.868 -0.048 0.000 1.138 54 T HN 0.491 nan 8.240 nan 0.000 0.529 55 N N 2.815 121.318 118.700 -0.328 0.000 2.475 55 N HA 0.185 4.925 4.740 -0.000 0.000 0.267 55 N C -0.481 174.826 175.510 -0.338 0.000 1.169 55 N CA 0.024 52.749 53.050 -0.541 0.000 0.947 55 N CB 1.126 38.800 38.487 -1.355 0.000 1.061 55 N HN 0.410 nan 8.380 nan 0.000 0.466 56 R N 3.821 124.267 120.500 -0.091 0.000 2.310 56 R HA 0.376 4.716 4.340 -0.000 0.000 0.324 56 R C -2.493 173.913 176.300 0.175 0.000 0.955 56 R CA -1.467 54.678 56.100 0.076 0.000 0.830 56 R CB 0.887 31.224 30.300 0.062 0.000 1.154 56 R HN 0.281 nan 8.270 nan 0.000 0.458 57 P HA -0.087 nan 4.420 nan 0.000 0.265 57 P C -0.666 176.704 177.300 0.117 0.000 1.187 57 P CA 0.153 63.384 63.100 0.217 0.000 0.766 57 P CB 0.855 32.637 31.700 0.137 0.000 0.820 58 S N 2.010 117.767 115.700 0.095 0.000 2.549 58 S HA 0.361 4.831 4.470 -0.000 0.000 0.286 58 S C 1.397 176.025 174.600 0.048 0.000 1.314 58 S CA 0.919 59.158 58.200 0.064 0.000 1.062 58 S CB -0.909 62.323 63.200 0.053 0.000 0.865 58 S HN 0.878 nan 8.310 nan 0.000 0.498 59 G N 2.626 111.451 108.800 0.042 0.000 2.195 59 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.224 59 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.224 59 G C -0.062 174.852 174.900 0.023 0.000 0.990 59 G CA -0.015 45.104 45.100 0.031 0.000 0.639 59 G HN 1.026 nan 8.290 nan 0.000 0.514 60 V N 1.936 121.864 119.914 0.024 0.000 2.394 60 V HA 0.663 4.783 4.120 -0.000 0.000 0.282 60 V C 1.172 177.295 176.094 0.049 0.000 1.031 60 V CA 0.145 62.436 62.300 -0.015 0.000 0.881 60 V CB 1.526 33.330 31.823 -0.031 0.000 0.982 60 V HN 0.687 nan 8.190 nan 0.000 0.451 61 S N 3.453 119.207 115.700 0.090 0.000 2.593 61 S HA -0.061 4.409 4.470 -0.000 0.000 0.300 61 S C 1.355 176.135 174.600 0.299 0.000 1.267 61 S CA 0.087 58.428 58.200 0.235 0.000 1.065 61 S CB 0.212 63.653 63.200 0.402 0.000 0.807 61 S HN 0.905 nan 8.310 nan 0.000 0.499 62 D N 4.827 125.331 120.400 0.174 0.000 2.378 62 D HA -0.135 4.505 4.640 -0.000 0.000 0.222 62 D C 1.336 177.695 176.300 0.099 0.000 0.980 62 D CA 0.489 54.562 54.000 0.122 0.000 0.907 62 D CB -0.134 40.705 40.800 0.064 0.000 0.899 62 D HN 0.625 nan 8.370 nan 0.000 0.527 63 R N -0.434 120.132 120.500 0.111 0.000 2.237 63 R HA 0.040 4.380 4.340 -0.000 0.000 0.219 63 R C 0.066 176.203 176.300 -0.273 0.000 1.080 63 R CA 0.396 56.431 56.100 -0.108 0.000 0.995 63 R CB -0.078 30.093 30.300 -0.215 0.000 0.875 63 R HN 0.159 nan 8.270 nan 0.000 0.462 64 F N 0.345 120.272 119.950 -0.038 0.000 2.421 64 F HA 0.290 4.816 4.527 -0.000 0.000 0.337 64 F C 0.436 176.190 175.800 -0.077 0.000 1.105 64 F CA -0.790 57.168 58.000 -0.069 0.000 1.049 64 F CB 1.763 40.748 39.000 -0.025 0.000 1.139 64 F HN -0.179 nan 8.300 nan 0.000 0.479 65 S N 0.846 116.555 115.700 0.015 0.000 2.537 65 S HA 0.894 5.364 4.470 -0.000 0.000 0.270 65 S C -0.824 173.713 174.600 -0.106 0.000 1.142 65 S CA -0.792 57.393 58.200 -0.025 0.000 0.870 65 S CB 1.567 64.742 63.200 -0.040 0.000 1.112 65 S HN 0.982 nan 8.310 nan 0.000 0.466 66 G N 0.388 109.147 108.800 -0.068 0.000 2.537 66 G HA2 0.858 4.818 3.960 -0.000 0.000 0.308 66 G HA3 0.858 4.818 3.960 -0.000 0.000 0.308 66 G C -0.669 174.234 174.900 0.006 0.000 1.237 66 G CA -0.431 44.628 45.100 -0.069 0.000 0.968 66 G HN 1.853 nan 8.290 nan 0.000 0.481 67 S N -0.947 114.788 115.700 0.058 0.000 2.636 67 S HA 0.778 5.248 4.470 -0.000 0.000 0.266 67 S C -1.148 173.513 174.600 0.101 0.000 1.147 67 S CA -0.954 57.280 58.200 0.057 0.000 0.815 67 S CB 1.951 65.158 63.200 0.011 0.000 1.119 67 S HN 1.295 nan 8.310 nan 0.000 0.470 68 K N -0.831 119.612 120.400 0.071 0.000 2.556 68 K HA 0.827 5.147 4.320 -0.000 0.000 0.274 68 K C -1.544 175.081 176.600 0.043 0.000 0.966 68 K CA -0.663 55.670 56.287 0.076 0.000 0.865 68 K CB 1.883 34.432 32.500 0.081 0.000 1.444 68 K HN 0.775 nan 8.250 nan 0.000 0.433 69 S N 0.516 116.240 115.700 0.040 0.000 2.668 69 S HA 0.601 5.071 4.470 -0.000 0.000 0.277 69 S C 0.300 174.914 174.600 0.023 0.000 1.170 69 S CA 0.512 58.726 58.200 0.023 0.000 0.994 69 S CB 0.664 63.875 63.200 0.019 0.000 1.051 69 S HN 1.440 nan 8.310 nan 0.000 0.484 70 G N 5.058 113.866 108.800 0.013 0.000 2.591 70 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.298 70 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.298 70 G C 0.143 175.052 174.900 0.015 0.000 1.195 70 G CA 0.434 45.539 45.100 0.009 0.000 0.989 70 G HN 0.791 nan 8.290 nan 0.000 0.551 71 N N 1.612 120.323 118.700 0.019 0.000 2.279 71 N HA 0.256 4.996 4.740 -0.000 0.000 0.226 71 N C -0.123 175.410 175.510 0.039 0.000 1.126 71 N CA 0.825 53.890 53.050 0.025 0.000 0.846 71 N CB 0.778 39.277 38.487 0.020 0.000 1.050 71 N HN 0.500 nan 8.380 nan 0.000 0.502 72 T N 0.368 114.952 114.554 0.049 0.000 2.848 72 T HA 0.662 5.012 4.350 -0.000 0.000 0.285 72 T C -0.387 174.375 174.700 0.102 0.000 0.995 72 T CA -0.612 61.531 62.100 0.072 0.000 0.970 72 T CB 2.340 71.247 68.868 0.065 0.000 0.976 72 T HN 0.129 nan 8.240 nan 0.000 0.441 73 A N 2.366 125.281 122.820 0.158 0.000 2.330 73 A HA 0.919 5.238 4.320 -0.000 0.000 0.329 73 A C -0.288 177.524 177.584 0.380 0.000 1.135 73 A CA -0.655 51.536 52.037 0.256 0.000 0.817 73 A CB 1.159 20.329 19.000 0.285 0.000 1.269 73 A HN 0.717 nan 8.150 nan 0.000 0.469 74 S N -0.356 115.531 115.700 0.311 0.000 2.549 74 S HA 0.617 5.087 4.470 -0.000 0.000 0.280 74 S C -1.376 173.049 174.600 -0.292 0.000 1.109 74 S CA -0.427 57.825 58.200 0.087 0.000 0.905 74 S CB 1.555 64.752 63.200 -0.004 0.000 1.081 74 S HN 0.931 nan 8.310 nan 0.000 0.477 75 L N 2.356 123.124 121.223 -0.759 0.000 2.325 75 L HA 0.685 5.025 4.340 -0.000 0.000 0.281 75 L C -0.756 175.789 176.870 -0.541 0.000 1.004 75 L CA 0.312 54.554 54.840 -0.996 0.000 0.823 75 L CB 1.488 42.524 42.059 -1.705 0.000 1.236 75 L HN 0.641 nan 8.230 nan 0.000 0.415 76 T N 6.419 120.747 114.554 -0.377 0.000 2.797 76 T HA 0.635 4.985 4.350 -0.000 0.000 0.279 76 T C -0.283 174.212 174.700 -0.341 0.000 0.991 76 T CA -0.128 61.793 62.100 -0.298 0.000 0.979 76 T CB 0.919 69.664 68.868 -0.205 0.000 0.943 76 T HN 0.429 nan 8.240 nan 0.000 0.444 77 I N 2.443 122.780 120.570 -0.387 0.000 2.418 77 I HA 0.383 4.553 4.170 -0.000 0.000 0.287 77 I C 0.200 176.092 176.117 -0.374 0.000 1.008 77 I CA -0.637 60.342 61.300 -0.536 0.000 1.104 77 I CB 1.840 39.457 38.000 -0.638 0.000 1.264 77 I HN 0.519 nan 8.210 nan 0.000 0.438 78 S N 3.178 118.669 115.700 -0.348 0.000 2.690 78 S HA 0.573 5.043 4.470 -0.000 0.000 0.291 78 S C 0.729 175.214 174.600 -0.193 0.000 1.138 78 S CA -0.230 57.839 58.200 -0.218 0.000 1.013 78 S CB 1.632 64.735 63.200 -0.162 0.000 1.053 78 S HN 1.060 nan 8.310 nan 0.000 0.539 79 G N 1.015 109.740 108.800 -0.125 0.000 2.412 79 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.297 79 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.297 79 G C -0.090 174.754 174.900 -0.094 0.000 0.965 79 G CA -0.092 44.955 45.100 -0.089 0.000 1.134 79 G HN 0.611 nan 8.290 nan 0.000 0.511 80 L N -0.445 120.715 121.223 -0.105 0.000 2.628 80 L HA 0.162 4.502 4.340 -0.000 0.000 0.292 80 L C 0.767 177.619 176.870 -0.030 0.000 1.250 80 L CA 1.301 56.088 54.840 -0.088 0.000 0.892 80 L CB 0.447 42.463 42.059 -0.072 0.000 1.138 80 L HN 0.590 nan 8.230 nan 0.000 0.502 81 Q N 2.860 122.664 119.800 0.006 0.000 2.387 81 Q HA 0.503 4.843 4.340 -0.000 0.000 0.273 81 Q C 0.839 176.885 176.000 0.076 0.000 1.089 81 Q CA -0.254 55.574 55.803 0.042 0.000 0.824 81 Q CB 1.771 30.547 28.738 0.063 0.000 1.367 81 Q HN 0.806 nan 8.270 nan 0.000 0.443 82 A N 1.689 124.551 122.820 0.070 0.000 1.958 82 A HA -0.285 4.035 4.320 -0.000 0.000 0.221 82 A C 1.632 179.291 177.584 0.125 0.000 1.178 82 A CA 2.350 54.441 52.037 0.090 0.000 0.642 82 A CB -0.630 18.412 19.000 0.069 0.000 0.816 82 A HN 0.892 nan 8.150 nan 0.000 0.453 83 E N -0.547 119.731 120.200 0.130 0.000 2.472 83 E HA -0.139 4.211 4.350 -0.000 0.000 0.200 83 E C 0.332 177.117 176.600 0.309 0.000 1.046 83 E CA 0.948 57.457 56.400 0.180 0.000 0.871 83 E CB -0.243 29.536 29.700 0.132 0.000 0.806 83 E HN 0.506 nan 8.360 nan 0.000 0.533 84 D N 1.438 122.004 120.400 0.276 0.000 2.355 84 D HA -0.066 4.574 4.640 -0.000 0.000 0.218 84 D C 0.065 176.575 176.300 0.350 0.000 1.004 84 D CA 0.386 54.604 54.000 0.364 0.000 0.880 84 D CB -0.038 40.914 40.800 0.255 0.000 0.911 84 D HN 0.378 nan 8.370 nan 0.000 0.528 85 E N 0.715 121.073 120.200 0.263 0.000 2.292 85 E HA 0.295 4.645 4.350 -0.000 0.000 0.265 85 E C -0.507 176.191 176.600 0.163 0.000 1.093 85 E CA -0.255 56.275 56.400 0.217 0.000 0.922 85 E CB 0.292 30.096 29.700 0.173 0.000 1.001 85 E HN 0.118 nan 8.360 nan 0.000 0.444 86 A N 4.515 127.402 122.820 0.111 0.000 2.428 86 A HA 0.327 4.646 4.320 -0.000 0.000 0.304 86 A C -1.667 175.871 177.584 -0.077 0.000 1.085 86 A CA -0.938 50.993 52.037 -0.176 0.000 0.605 86 A CB 0.915 19.450 19.000 -0.776 0.000 1.393 86 A HN 0.572 nan 8.150 nan 0.000 0.541 87 D N -0.157 120.128 120.400 -0.191 0.000 2.193 87 D HA 0.656 5.296 4.640 -0.000 0.000 0.249 87 D C -1.485 174.698 176.300 -0.196 0.000 1.034 87 D CA 0.711 54.689 54.000 -0.036 0.000 0.902 87 D CB 0.905 41.780 40.800 0.125 0.000 1.182 87 D HN 0.337 nan 8.370 nan 0.000 0.436 88 Y N 0.724 121.046 120.300 0.036 0.000 2.425 88 Y HA 0.437 4.987 4.550 -0.000 0.000 0.344 88 Y C -0.657 175.319 175.900 0.126 0.000 0.969 88 Y CA -0.828 57.406 58.100 0.223 0.000 1.052 88 Y CB 1.337 39.942 38.460 0.241 0.000 1.215 88 Y HN 0.246 nan 8.280 nan 0.000 0.451 89 Y N 1.039 121.675 120.300 0.561 0.000 2.570 89 Y HA 0.684 5.234 4.550 -0.000 0.000 0.345 89 Y C 0.028 176.095 175.900 0.279 0.000 1.014 89 Y CA -1.533 56.828 58.100 0.436 0.000 1.063 89 Y CB 1.643 40.347 38.460 0.408 0.000 1.272 89 Y HN 0.768 nan 8.280 nan 0.000 0.477 90 c N -0.254 118.357 118.600 0.018 0.000 2.913 90 c HA 1.010 5.580 4.570 -0.000 0.000 0.322 90 c C -0.370 173.573 174.090 -0.246 0.000 1.292 90 c CA -0.809 55.132 56.329 -0.646 0.000 1.649 90 c CB 1.144 42.778 42.510 -1.461 0.000 2.139 90 c HN 1.025 nan 8.230 nan 0.000 0.475 91 S N 0.097 115.549 115.700 -0.413 0.000 2.587 91 S HA 0.819 5.289 4.470 -0.000 0.000 0.269 91 S C -1.032 173.354 174.600 -0.357 0.000 1.154 91 S CA -0.064 57.842 58.200 -0.489 0.000 0.824 91 S CB 1.175 63.770 63.200 -1.007 0.000 1.118 91 S HN 2.294 nan 8.310 nan 0.000 0.462 92 S N -0.055 115.469 115.700 -0.294 0.000 2.547 92 S HA 0.572 5.042 4.470 -0.000 0.000 0.270 92 S C -1.481 173.073 174.600 -0.076 0.000 1.150 92 S CA -0.759 57.366 58.200 -0.124 0.000 0.850 92 S CB 1.018 64.190 63.200 -0.047 0.000 1.118 92 S HN 1.071 nan 8.310 nan 0.000 0.461 93 Y N 2.912 123.113 120.300 -0.164 0.000 2.578 93 Y HA 0.473 5.023 4.550 0.000 0.000 0.339 93 Y C 0.123 175.873 175.900 -0.251 0.000 1.231 93 Y CA 0.988 58.933 58.100 -0.257 0.000 1.461 93 Y CB 0.463 38.693 38.460 -0.383 0.000 1.323 93 Y HN 0.888 nan 8.280 nan 0.000 0.590 94 A N 2.527 125.048 122.820 -0.498 0.000 2.423 94 A HA 0.457 4.777 4.320 -0.000 0.000 0.304 94 A C 0.357 177.790 177.584 -0.252 0.000 1.104 94 A CA -0.215 51.700 52.037 -0.203 0.000 0.757 94 A CB 0.954 19.869 19.000 -0.141 0.000 1.313 94 A HN 0.934 nan 8.150 nan 0.000 0.423 95 S N 0.433 116.201 115.700 0.112 0.000 2.558 95 S HA 0.277 4.747 4.470 -0.000 0.000 0.217 95 S C 0.991 175.612 174.600 0.035 0.000 0.975 95 S CA 0.600 58.910 58.200 0.184 0.000 0.912 95 S CB -0.358 63.030 63.200 0.313 0.000 0.776 95 S HN 1.302 nan 8.310 nan 0.000 0.526 96 G N 1.548 110.332 108.800 -0.027 0.000 2.574 96 G HA2 0.399 4.359 3.960 -0.000 0.000 0.248 96 G HA3 0.399 4.359 3.960 -0.000 0.000 0.248 96 G C 0.997 175.848 174.900 -0.083 0.000 1.422 96 G CA 0.064 45.143 45.100 -0.036 0.000 1.051 96 G HN 0.436 nan 8.290 nan 0.000 0.560 97 S N -1.360 114.301 115.700 -0.064 0.000 2.406 97 S HA -0.013 4.457 4.470 -0.000 0.000 0.228 97 S C 1.143 175.684 174.600 -0.099 0.000 1.020 97 S CA 1.091 59.248 58.200 -0.072 0.000 0.965 97 S CB -0.509 62.664 63.200 -0.044 0.000 0.798 97 S HN 0.393 nan 8.310 nan 0.000 0.488 98 T N 5.082 119.578 114.554 -0.097 0.000 2.817 98 T HA 0.209 4.559 4.350 -0.000 0.000 0.295 98 T C -1.340 173.255 174.700 -0.175 0.000 0.958 98 T CA -0.887 61.154 62.100 -0.098 0.000 1.157 98 T CB 1.144 69.975 68.868 -0.062 0.000 0.898 98 T HN 0.310 nan 8.240 nan 0.000 0.536 99 P HA -0.083 nan 4.420 nan 0.000 0.220 99 P C 0.380 177.539 177.300 -0.235 0.000 1.148 99 P CA 0.955 63.918 63.100 -0.229 0.000 0.803 99 P CB 0.472 32.102 31.700 -0.118 0.000 0.782 100 R N 0.260 120.683 120.500 -0.128 0.000 2.560 100 R HA 0.392 4.732 4.340 -0.000 0.000 0.267 100 R C -0.893 175.354 176.300 -0.088 0.000 1.150 100 R CA -0.694 55.321 56.100 -0.140 0.000 0.997 100 R CB 0.968 31.198 30.300 -0.116 0.000 1.250 100 R HN -0.039 nan 8.270 nan 0.000 0.433 101 I N 0.666 121.139 120.570 -0.161 0.000 2.525 101 I HA 0.601 4.771 4.170 -0.000 0.000 0.301 101 I C -1.143 174.849 176.117 -0.208 0.000 0.992 101 I CA -0.838 60.436 61.300 -0.043 0.000 1.162 101 I CB 1.426 39.416 38.000 -0.016 0.000 1.332 101 I HN 0.353 nan 8.210 nan 0.000 0.458 102 F N 2.031 121.978 119.950 -0.005 0.000 2.483 102 F HA 0.710 5.237 4.527 -0.000 0.000 0.329 102 F C 1.127 176.955 175.800 0.048 0.000 1.064 102 F CA -0.546 57.467 58.000 0.023 0.000 0.986 102 F CB 1.857 40.855 39.000 -0.004 0.000 1.218 102 F HN 0.646 nan 8.300 nan 0.000 0.484 103 G N -0.138 108.808 108.800 0.243 0.000 2.537 103 G HA2 0.396 4.356 3.960 -0.000 0.000 0.273 103 G HA3 0.396 4.356 3.960 -0.000 0.000 0.273 103 G C 0.820 175.882 174.900 0.271 0.000 1.189 103 G CA -0.372 44.830 45.100 0.170 0.000 0.881 103 G HN 0.930 nan 8.290 nan 0.000 0.535 104 G N -1.093 107.807 108.800 0.166 0.000 2.848 104 G HA2 0.482 4.442 3.960 -0.000 0.000 0.208 104 G HA3 0.482 4.442 3.960 -0.000 0.000 0.208 104 G C 0.980 175.928 174.900 0.080 0.000 1.152 104 G CA 0.882 46.076 45.100 0.158 0.000 0.789 104 G HN 1.912 nan 8.290 nan 0.000 0.531 105 G N -1.643 107.093 108.800 -0.106 0.000 2.705 105 G HA2 0.167 4.127 3.960 -0.000 0.000 0.686 105 G HA3 0.167 4.127 3.960 -0.000 0.000 0.686 105 G C -0.583 174.180 174.900 -0.229 0.000 1.285 105 G CA -0.358 44.373 45.100 -0.616 0.000 0.800 105 G HN 0.702 nan 8.290 nan 0.000 0.611 106 T N 1.027 115.468 114.554 -0.190 0.000 3.011 106 T HA 0.547 4.897 4.350 -0.000 0.000 0.303 106 T C 0.160 174.894 174.700 0.057 0.000 0.997 106 T CA -0.694 61.407 62.100 0.003 0.000 1.007 106 T CB 1.631 70.555 68.868 0.095 0.000 1.017 106 T HN 0.786 nan 8.240 nan 0.000 0.443 107 R N 2.986 123.520 120.500 0.058 0.000 2.202 107 R HA 0.537 4.877 4.340 -0.000 0.000 0.334 107 R C -0.866 175.501 176.300 0.113 0.000 1.036 107 R CA -0.745 55.409 56.100 0.090 0.000 0.878 107 R CB 0.239 30.579 30.300 0.066 0.000 1.067 107 R HN 0.393 nan 8.270 nan 0.000 0.457 108 L N 4.621 125.948 121.223 0.173 0.000 2.262 108 L HA 0.391 4.731 4.340 -0.000 0.000 0.288 108 L C -0.986 175.961 176.870 0.130 0.000 1.035 108 L CA 0.245 55.170 54.840 0.141 0.000 0.820 108 L CB 1.727 43.884 42.059 0.163 0.000 1.204 108 L HN 0.615 nan 8.230 nan 0.000 0.424 109 T N 4.568 119.179 114.554 0.094 0.000 2.799 109 T HA 0.481 4.831 4.350 -0.000 0.000 0.286 109 T C -0.298 174.459 174.700 0.095 0.000 0.973 109 T CA -0.370 61.790 62.100 0.100 0.000 1.035 109 T CB 1.362 70.284 68.868 0.089 0.000 0.932 109 T HN 0.338 nan 8.240 nan 0.000 0.469 110 V N 5.573 125.556 119.914 0.115 0.000 2.311 110 V HA 0.326 4.446 4.120 -0.000 0.000 0.275 110 V C 0.362 176.541 176.094 0.140 0.000 1.022 110 V CA -0.506 61.857 62.300 0.105 0.000 0.830 110 V CB 0.242 32.128 31.823 0.105 0.000 1.012 110 V HN 0.747 nan 8.190 nan 0.000 0.452 111 L N 3.267 124.564 121.223 0.123 0.000 2.855 111 L HA 0.615 4.955 4.340 -0.000 0.000 0.204 111 L C 1.876 178.808 176.870 0.104 0.000 1.206 111 L CA 0.545 55.480 54.840 0.159 0.000 0.942 111 L CB -0.093 42.040 42.059 0.123 0.000 1.832 111 L HN 0.723 nan 8.230 nan 0.000 0.522 112 G N -1.209 107.635 108.800 0.073 0.000 2.353 112 G HA2 -0.308 3.651 3.960 -0.000 0.000 0.258 112 G HA3 -0.308 3.651 3.960 -0.000 0.000 0.258 112 G C 0.406 175.253 174.900 -0.088 0.000 1.013 112 G CA 0.253 45.352 45.100 -0.001 0.000 0.622 112 G HN 0.591 nan 8.290 nan 0.000 0.535 113 Q N 1.431 121.168 119.800 -0.105 0.000 2.310 113 Q HA 0.255 4.595 4.340 -0.000 0.000 0.315 113 Q C -1.990 173.666 176.000 -0.572 0.000 1.081 113 Q CA -0.796 54.845 55.803 -0.269 0.000 0.981 113 Q CB 0.024 28.680 28.738 -0.137 0.000 1.184 113 Q HN 0.284 nan 8.270 nan 0.000 0.389 114 P HA -0.159 nan 4.420 nan 0.000 0.264 114 P C -0.680 176.379 177.300 -0.400 0.000 1.173 114 P CA 0.779 63.704 63.100 -0.292 0.000 0.761 114 P CB 0.481 32.087 31.700 -0.157 0.000 0.794 115 K N 1.530 121.820 120.400 -0.182 0.000 2.090 115 K HA 0.761 5.081 4.320 -0.000 0.000 0.250 115 K C -0.381 176.275 176.600 0.094 0.000 1.004 115 K CA -0.623 55.656 56.287 -0.014 0.000 0.919 115 K CB 0.961 33.488 32.500 0.044 0.000 1.045 115 K HN 0.495 nan 8.250 nan 0.000 0.471 116 A N 0.448 123.425 122.820 0.262 0.000 2.573 116 A HA 0.547 4.867 4.320 -0.000 0.000 0.299 116 A C -1.449 176.336 177.584 0.336 0.000 1.060 116 A CA -0.761 51.417 52.037 0.235 0.000 0.736 116 A CB 1.043 20.144 19.000 0.168 0.000 1.280 116 A HN 0.674 nan 8.150 nan 0.000 0.401 117 A N 3.370 126.344 122.820 0.256 0.000 2.322 117 A HA 0.834 5.153 4.320 -0.000 0.000 0.269 117 A C -2.237 175.407 177.584 0.101 0.000 1.094 117 A CA -1.412 50.779 52.037 0.256 0.000 0.807 117 A CB -0.124 18.988 19.000 0.187 0.000 1.047 117 A HN 0.615 nan 8.150 nan 0.000 0.487 118 P HA 0.181 nan 4.420 nan 0.000 0.277 118 P C -0.391 176.926 177.300 0.029 0.000 1.240 118 P CA -0.183 62.933 63.100 0.027 0.000 0.798 118 P CB 1.223 32.776 31.700 -0.244 0.000 0.979 119 S N 1.243 116.981 115.700 0.063 0.000 2.790 119 S HA 0.209 4.679 4.470 -0.000 0.000 0.202 119 S C 0.287 174.899 174.600 0.020 0.000 1.383 119 S CA -0.852 57.368 58.200 0.033 0.000 1.026 119 S CB -0.465 62.760 63.200 0.041 0.000 1.253 119 S HN 0.417 nan 8.310 nan 0.000 0.489 120 V N 3.173 123.077 119.914 -0.018 0.000 2.901 120 V HA 0.356 4.476 4.120 -0.000 0.000 0.307 120 V C -0.266 175.803 176.094 -0.041 0.000 1.084 120 V CA 0.923 63.200 62.300 -0.037 0.000 1.184 120 V CB 0.901 32.670 31.823 -0.091 0.000 0.941 120 V HN 0.889 nan 8.190 nan 0.000 0.493 121 T N 7.878 122.414 114.554 -0.031 0.000 3.031 121 T HA 0.418 4.768 4.350 -0.000 0.000 0.305 121 T C -0.936 173.697 174.700 -0.111 0.000 0.985 121 T CA -0.326 61.717 62.100 -0.097 0.000 1.008 121 T CB 1.198 70.023 68.868 -0.072 0.000 1.005 121 T HN 0.676 nan 8.240 nan 0.000 0.444 122 L N 3.929 125.044 121.223 -0.181 0.000 2.289 122 L HA 0.725 5.065 4.340 -0.000 0.000 0.285 122 L C -1.455 175.295 176.870 -0.201 0.000 1.049 122 L CA -0.590 54.200 54.840 -0.083 0.000 0.804 122 L CB 0.104 42.141 42.059 -0.038 0.000 1.195 122 L HN 0.541 nan 8.230 nan 0.000 0.428 123 F N 6.114 126.107 119.950 0.071 0.000 2.480 123 F HA 0.664 5.191 4.527 -0.000 0.000 0.329 123 F C -1.975 173.847 175.800 0.036 0.000 1.091 123 F CA -1.562 56.470 58.000 0.054 0.000 0.972 123 F CB 1.745 40.768 39.000 0.039 0.000 1.150 123 F HN 0.430 nan 8.300 nan 0.000 0.467 124 P HA 0.320 nan 4.420 nan 0.000 0.285 124 P C -2.841 174.360 177.300 -0.166 0.000 1.269 124 P CA -2.370 60.744 63.100 0.023 0.000 0.844 124 P CB 1.065 32.875 31.700 0.184 0.000 1.094 125 P HA -0.030 nan 4.420 nan 0.000 0.260 125 P C 0.602 177.741 177.300 -0.268 0.000 1.185 125 P CA 0.697 63.504 63.100 -0.489 0.000 0.763 125 P CB -0.084 31.115 31.700 -0.835 0.000 0.776 126 S N 1.704 117.323 115.700 -0.134 0.000 2.580 126 S HA -0.028 4.442 4.470 -0.000 0.000 0.261 126 S C 1.719 176.297 174.600 -0.036 0.000 1.366 126 S CA 0.221 58.389 58.200 -0.053 0.000 0.996 126 S CB 0.458 63.628 63.200 -0.049 0.000 0.902 126 S HN 0.431 nan 8.310 nan 0.000 0.566 127 S N 0.716 116.420 115.700 0.007 0.000 2.353 127 S HA -0.159 4.311 4.470 -0.000 0.000 0.222 127 S C 1.783 176.389 174.600 0.009 0.000 1.035 127 S CA 1.457 59.673 58.200 0.026 0.000 1.025 127 S CB -0.814 62.407 63.200 0.036 0.000 0.902 127 S HN 0.732 nan 8.310 nan 0.000 0.440 128 E N 1.023 121.220 120.200 -0.006 0.000 2.072 128 E HA -0.111 4.239 4.350 -0.000 0.000 0.191 128 E C 2.075 178.659 176.600 -0.026 0.000 0.985 128 E CA 0.932 57.325 56.400 -0.013 0.000 0.801 128 E CB -0.651 29.038 29.700 -0.018 0.000 0.750 128 E HN 0.753 nan 8.360 nan 0.000 0.452 129 E N 0.658 120.831 120.200 -0.045 0.000 2.171 129 E HA -0.178 4.172 4.350 -0.000 0.000 0.197 129 E C 2.066 178.635 176.600 -0.051 0.000 0.997 129 E CA 0.678 57.040 56.400 -0.064 0.000 0.810 129 E CB -0.048 29.593 29.700 -0.099 0.000 0.738 129 E HN 0.206 nan 8.360 nan 0.000 0.467 130 L N 0.583 121.786 121.223 -0.033 0.000 2.275 130 L HA -0.175 4.165 4.340 -0.000 0.000 0.215 130 L C 2.555 179.433 176.870 0.013 0.000 1.119 130 L CA 0.381 55.222 54.840 0.001 0.000 0.790 130 L CB -0.339 41.747 42.059 0.045 0.000 0.919 130 L HN 0.152 nan 8.230 nan 0.000 0.443 131 Q N 0.668 120.470 119.800 0.004 0.000 1.993 131 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 131 Q C 2.092 178.092 176.000 -0.000 0.000 0.984 131 Q CA 1.689 57.496 55.803 0.005 0.000 0.837 131 Q CB -0.614 28.124 28.738 -0.000 0.000 0.902 131 Q HN 0.453 nan 8.270 nan 0.000 0.423 132 A N 1.690 124.502 122.820 -0.012 0.000 2.176 132 A HA -0.038 4.282 4.320 -0.000 0.000 0.214 132 A C 0.398 177.974 177.584 -0.014 0.000 1.327 132 A CA 0.627 52.654 52.037 -0.016 0.000 1.015 132 A CB -1.347 17.636 19.000 -0.027 0.000 0.818 132 A HN 0.553 nan 8.150 nan 0.000 0.500 133 N N -0.965 117.734 118.700 -0.002 0.000 2.727 133 N HA -0.186 4.554 4.740 -0.000 0.000 0.249 133 N C -0.511 174.996 175.510 -0.006 0.000 1.048 133 N CA 1.723 54.777 53.050 0.006 0.000 0.714 133 N CB -1.183 37.308 38.487 0.007 0.000 0.959 133 N HN 0.725 nan 8.380 nan 0.000 0.544 134 K N -0.487 119.900 120.400 -0.021 0.000 2.443 134 K HA 0.858 5.178 4.320 -0.000 0.000 0.251 134 K C -1.186 175.370 176.600 -0.074 0.000 0.972 134 K CA -0.495 55.763 56.287 -0.048 0.000 0.833 134 K CB 2.090 34.551 32.500 -0.064 0.000 1.317 134 K HN 0.166 nan 8.250 nan 0.000 0.441 135 A N 1.325 124.076 122.820 -0.116 0.000 2.509 135 A HA 0.455 4.775 4.320 -0.000 0.000 0.282 135 A C -1.224 176.204 177.584 -0.259 0.000 1.054 135 A CA -0.576 51.333 52.037 -0.213 0.000 0.820 135 A CB 1.292 20.172 19.000 -0.200 0.000 1.333 135 A HN 0.466 nan 8.150 nan 0.000 0.409 136 T N 2.910 117.306 114.554 -0.263 0.000 2.848 136 T HA 0.572 4.922 4.350 -0.000 0.000 0.285 136 T C -0.594 173.985 174.700 -0.202 0.000 0.995 136 T CA -0.355 61.608 62.100 -0.228 0.000 0.970 136 T CB 0.933 69.709 68.868 -0.153 0.000 0.976 136 T HN 0.407 nan 8.240 nan 0.000 0.441 137 L N 3.197 124.302 121.223 -0.198 0.000 2.334 137 L HA 0.577 4.917 4.340 -0.000 0.000 0.277 137 L C -0.218 176.743 176.870 0.151 0.000 1.075 137 L CA -0.368 54.454 54.840 -0.030 0.000 0.804 137 L CB 1.273 43.340 42.059 0.014 0.000 1.174 137 L HN 0.391 nan 8.230 nan 0.000 0.438 138 V N 1.528 121.603 119.914 0.269 0.000 2.409 138 V HA 0.273 4.393 4.120 -0.000 0.000 0.291 138 V C -0.416 175.874 176.094 0.327 0.000 1.020 138 V CA -0.648 61.831 62.300 0.298 0.000 0.848 138 V CB 1.634 33.608 31.823 0.251 0.000 0.990 138 V HN 0.872 nan 8.190 nan 0.000 0.430 139 c N 7.576 126.306 118.600 0.216 0.000 2.184 139 c HA 0.580 5.149 4.570 -0.000 0.000 0.328 139 c C -0.055 174.056 174.090 0.034 0.000 1.081 139 c CA -0.663 55.725 56.329 0.097 0.000 1.533 139 c CB -0.815 41.682 42.510 -0.022 0.000 1.905 139 c HN 0.809 nan 8.230 nan 0.000 0.439 140 L N 7.554 128.850 121.223 0.122 0.000 2.369 140 L HA 0.509 4.849 4.340 -0.000 0.000 0.279 140 L C -0.237 176.680 176.870 0.078 0.000 1.108 140 L CA 0.596 55.507 54.840 0.118 0.000 0.852 140 L CB 0.220 42.425 42.059 0.242 0.000 1.169 140 L HN 0.557 nan 8.230 nan 0.000 0.452 141 I N 5.332 125.952 120.570 0.083 0.000 2.355 141 I HA 0.443 4.612 4.170 -0.000 0.000 0.288 141 I C -0.015 176.283 176.117 0.301 0.000 0.999 141 I CA -0.263 61.105 61.300 0.114 0.000 1.163 141 I CB 1.225 39.222 38.000 -0.004 0.000 1.316 141 I HN 0.740 nan 8.210 nan 0.000 0.454 142 S N 3.221 119.085 115.700 0.273 0.000 2.667 142 S HA 0.456 4.926 4.470 -0.000 0.000 0.292 142 S C -0.648 174.076 174.600 0.205 0.000 1.126 142 S CA -0.807 57.524 58.200 0.219 0.000 0.881 142 S CB 2.028 65.292 63.200 0.107 0.000 1.132 142 S HN 0.695 nan 8.310 nan 0.000 0.492 143 D N 0.842 121.253 120.400 0.018 0.000 2.904 143 D HA -0.142 4.498 4.640 -0.000 0.000 0.231 143 D C -0.717 175.632 176.300 0.082 0.000 1.185 143 D CA 1.455 55.451 54.000 -0.007 0.000 0.783 143 D CB -1.552 39.268 40.800 0.033 0.000 0.961 143 D HN 0.622 nan 8.370 nan 0.000 0.409 144 F N -0.910 119.029 119.950 -0.018 0.000 2.591 144 F HA 0.704 5.231 4.527 -0.000 0.000 0.309 144 F C -1.418 174.447 175.800 0.110 0.000 1.098 144 F CA -1.394 56.551 58.000 -0.090 0.000 0.937 144 F CB 1.664 40.413 39.000 -0.418 0.000 1.250 144 F HN -0.041 nan 8.300 nan 0.000 0.447 145 Y N 3.235 123.714 120.300 0.297 0.000 2.433 145 Y HA 0.605 5.155 4.550 -0.000 0.000 0.337 145 Y C -2.944 173.280 175.900 0.539 0.000 1.026 145 Y CA -2.511 55.815 58.100 0.376 0.000 1.037 145 Y CB 2.915 41.483 38.460 0.181 0.000 1.245 145 Y HN 0.467 nan 8.280 nan 0.000 0.443 146 P HA 0.181 nan 4.420 nan 0.000 0.289 146 P C 0.199 177.763 177.300 0.440 0.000 1.299 146 P CA -0.014 63.309 63.100 0.372 0.000 0.766 146 P CB 0.708 32.562 31.700 0.257 0.000 1.226 147 G N -0.874 107.911 108.800 -0.024 0.000 3.234 147 G HA2 0.202 4.162 3.960 -0.000 0.000 0.221 147 G HA3 0.202 4.162 3.960 -0.000 0.000 0.221 147 G C 0.329 175.321 174.900 0.152 0.000 1.229 147 G CA 0.088 45.118 45.100 -0.117 0.000 0.909 147 G HN 0.631 nan 8.290 nan 0.000 0.510 148 A N 0.336 123.297 122.820 0.235 0.000 2.350 148 A HA 0.634 4.954 4.320 -0.000 0.000 0.293 148 A C -0.615 177.061 177.584 0.152 0.000 1.231 148 A CA -0.147 51.978 52.037 0.146 0.000 0.883 148 A CB 0.734 19.797 19.000 0.105 0.000 1.133 148 A HN 0.322 nan 8.150 nan 0.000 0.533 149 V N 2.391 122.312 119.914 0.012 0.000 2.891 149 V HA 0.645 4.765 4.120 -0.000 0.000 0.304 149 V C -0.231 175.824 176.094 -0.064 0.000 1.171 149 V CA -0.226 62.015 62.300 -0.098 0.000 0.943 149 V CB 2.648 34.260 31.823 -0.352 0.000 1.037 149 V HN 1.081 nan 8.190 nan 0.000 0.427 150 T N 0.919 115.434 114.554 -0.064 0.000 2.881 150 T HA 0.857 5.207 4.350 -0.000 0.000 0.290 150 T C -0.991 173.677 174.700 -0.053 0.000 1.000 150 T CA -0.704 61.374 62.100 -0.037 0.000 0.978 150 T CB 1.669 70.526 68.868 -0.020 0.000 0.997 150 T HN 0.405 nan 8.240 nan 0.000 0.443 151 V N 1.723 121.621 119.914 -0.027 0.000 2.769 151 V HA 0.960 5.080 4.120 -0.000 0.000 0.312 151 V C 0.136 176.240 176.094 0.017 0.000 1.061 151 V CA -0.841 61.430 62.300 -0.048 0.000 0.931 151 V CB 1.612 33.411 31.823 -0.040 0.000 1.010 151 V HN 1.381 nan 8.190 nan 0.000 0.433 152 A N 2.431 125.211 122.820 -0.065 0.000 2.527 152 A HA 0.956 5.276 4.320 -0.000 0.000 0.293 152 A C -2.193 175.339 177.584 -0.087 0.000 1.117 152 A CA -0.581 51.486 52.037 0.052 0.000 0.723 152 A CB 1.539 20.558 19.000 0.032 0.000 1.313 152 A HN 0.745 nan 8.150 nan 0.000 0.411 153 W N 0.328 121.657 121.300 0.048 0.000 2.864 153 W HA 0.676 5.336 4.660 -0.000 0.000 0.343 153 W C -0.404 176.185 176.519 0.117 0.000 1.109 153 W CA -0.399 57.001 57.345 0.092 0.000 1.192 153 W CB 1.936 31.456 29.460 0.099 0.000 1.426 153 W HN 0.389 nan 8.180 nan 0.000 0.529 154 K N 1.838 122.460 120.400 0.369 0.000 2.397 154 K HA 0.702 5.022 4.320 -0.000 0.000 0.253 154 K C -1.026 175.703 176.600 0.216 0.000 0.932 154 K CA -0.921 55.506 56.287 0.233 0.000 0.795 154 K CB 2.026 34.594 32.500 0.112 0.000 1.159 154 K HN 0.511 nan 8.250 nan 0.000 0.424 155 A N 3.125 126.004 122.820 0.098 0.000 2.654 155 A HA 0.356 4.676 4.320 -0.000 0.000 0.345 155 A C -0.505 177.067 177.584 -0.021 0.000 1.368 155 A CA -0.244 51.690 52.037 -0.172 0.000 0.895 155 A CB -0.185 18.786 19.000 -0.049 0.000 1.143 155 A HN 0.804 nan 8.150 nan 0.000 0.490 156 D N 1.143 121.496 120.400 -0.078 0.000 2.767 156 D HA -0.170 4.470 4.640 -0.000 0.000 0.239 156 D C 0.388 176.679 176.300 -0.014 0.000 1.103 156 D CA 1.640 55.615 54.000 -0.043 0.000 0.710 156 D CB -1.419 39.345 40.800 -0.060 0.000 1.084 156 D HN 1.108 nan 8.370 nan 0.000 0.435 157 S N -1.517 114.184 115.700 0.002 0.000 3.672 157 S HA -0.239 4.231 4.470 -0.000 0.000 0.319 157 S C -0.168 174.447 174.600 0.025 0.000 1.151 157 S CA 1.325 59.532 58.200 0.012 0.000 0.911 157 S CB -1.429 61.770 63.200 -0.000 0.000 0.939 157 S HN 1.195 nan 8.310 nan 0.000 0.524 158 S N 0.897 116.625 115.700 0.046 0.000 2.677 158 S HA 0.684 5.154 4.470 -0.000 0.000 0.283 158 S C -2.849 171.807 174.600 0.093 0.000 1.159 158 S CA -1.289 56.947 58.200 0.060 0.000 1.001 158 S CB 2.422 65.657 63.200 0.059 0.000 1.032 158 S HN 0.224 nan 8.310 nan 0.000 0.487 159 P HA 0.180 nan 4.420 nan 0.000 0.262 159 P C -0.832 176.544 177.300 0.127 0.000 1.199 159 P CA -0.147 63.021 63.100 0.114 0.000 0.763 159 P CB 0.626 32.376 31.700 0.084 0.000 0.790 160 V N 5.873 125.892 119.914 0.174 0.000 2.488 160 V HA 0.203 4.323 4.120 -0.000 0.000 0.293 160 V C 0.695 176.873 176.094 0.140 0.000 1.027 160 V CA -0.376 62.015 62.300 0.152 0.000 0.862 160 V CB 1.900 33.830 31.823 0.179 0.000 1.008 160 V HN 0.360 nan 8.190 nan 0.000 0.428 161 K N 2.593 123.046 120.400 0.088 0.000 2.498 161 K HA 0.398 4.718 4.320 -0.000 0.000 0.207 161 K C 0.711 177.312 176.600 0.001 0.000 1.033 161 K CA 0.026 56.346 56.287 0.055 0.000 1.138 161 K CB 1.359 33.900 32.500 0.068 0.000 0.860 161 K HN 0.664 nan 8.250 nan 0.000 0.490 162 A N 0.837 123.653 122.820 -0.006 0.000 2.922 162 A HA 0.521 4.841 4.320 -0.000 0.000 0.298 162 A C 0.935 178.470 177.584 -0.081 0.000 1.588 162 A CA 0.298 52.319 52.037 -0.027 0.000 1.288 162 A CB -0.566 18.432 19.000 -0.003 0.000 1.130 162 A HN 0.407 nan 8.150 nan 0.000 0.557 163 G N 0.604 109.340 108.800 -0.107 0.000 2.200 163 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.145 163 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.145 163 G C -0.074 174.690 174.900 -0.227 0.000 1.021 163 G CA -0.115 44.890 45.100 -0.159 0.000 0.720 163 G HN 0.836 nan 8.290 nan 0.000 0.494 164 V N 0.653 120.451 119.914 -0.192 0.000 2.649 164 V HA 0.676 4.796 4.120 -0.000 0.000 0.292 164 V C 0.392 176.448 176.094 -0.064 0.000 1.055 164 V CA 0.195 62.374 62.300 -0.200 0.000 1.023 164 V CB 1.740 33.513 31.823 -0.085 0.000 0.992 164 V HN 0.425 nan 8.190 nan 0.000 0.480 165 E N 2.039 122.236 120.200 -0.005 0.000 2.367 165 E HA 0.385 4.735 4.350 -0.000 0.000 0.292 165 E C -1.336 175.358 176.600 0.156 0.000 0.900 165 E CA -0.409 56.045 56.400 0.089 0.000 0.807 165 E CB 1.570 31.335 29.700 0.110 0.000 1.337 165 E HN 0.720 nan 8.360 nan 0.000 0.394 166 T N 2.477 117.100 114.554 0.116 0.000 2.888 166 T HA 0.443 4.793 4.350 -0.000 0.000 0.284 166 T C 0.057 174.820 174.700 0.106 0.000 1.017 166 T CA -0.640 61.510 62.100 0.084 0.000 1.022 166 T CB 1.525 70.431 68.868 0.064 0.000 1.013 166 T HN 0.551 nan 8.240 nan 0.000 0.465 167 T N -0.430 114.187 114.554 0.106 0.000 2.902 167 T HA 0.497 4.847 4.350 -0.000 0.000 0.280 167 T C 0.139 174.890 174.700 0.084 0.000 0.992 167 T CA -0.876 61.297 62.100 0.123 0.000 1.015 167 T CB 0.443 69.410 68.868 0.165 0.000 1.044 167 T HN 0.544 nan 8.240 nan 0.000 0.520 168 T N 1.458 116.055 114.554 0.071 0.000 2.761 168 T HA 0.376 4.726 4.350 -0.000 0.000 0.296 168 T C -2.537 172.195 174.700 0.052 0.000 0.934 168 T CA -1.322 60.806 62.100 0.047 0.000 1.091 168 T CB -0.073 68.812 68.868 0.029 0.000 0.896 168 T HN 0.468 nan 8.240 nan 0.000 0.515 169 P HA 0.003 nan 4.420 nan 0.000 0.245 169 P C -0.220 177.111 177.300 0.052 0.000 1.123 169 P CA 0.379 63.506 63.100 0.045 0.000 0.853 169 P CB -0.014 31.622 31.700 -0.105 0.000 0.786 170 S N 3.490 119.264 115.700 0.123 0.000 2.499 170 S HA 0.243 4.713 4.470 -0.000 0.000 0.279 170 S C 0.191 174.904 174.600 0.189 0.000 1.219 170 S CA -0.827 57.452 58.200 0.132 0.000 1.062 170 S CB 0.355 63.602 63.200 0.079 0.000 0.978 170 S HN 0.232 nan 8.310 nan 0.000 0.489 171 K N 2.809 123.321 120.400 0.186 0.000 2.180 171 K HA 0.228 4.548 4.320 -0.000 0.000 0.251 171 K C 0.157 176.679 176.600 -0.129 0.000 1.014 171 K CA -0.055 56.187 56.287 -0.075 0.000 0.913 171 K CB 0.372 32.807 32.500 -0.109 0.000 1.008 171 K HN 0.723 nan 8.250 nan 0.000 0.490 172 Q N -0.549 119.113 119.800 -0.230 0.000 2.873 172 Q HA 0.150 4.490 4.340 -0.000 0.000 0.297 172 Q C 1.042 176.962 176.000 -0.134 0.000 1.064 172 Q CA -0.552 55.162 55.803 -0.149 0.000 0.816 172 Q CB 1.571 30.221 28.738 -0.146 0.000 1.481 172 Q HN 0.803 nan 8.270 nan 0.000 0.488 173 S N 0.017 115.660 115.700 -0.095 0.000 2.357 173 S HA -0.169 4.301 4.470 -0.000 0.000 0.221 173 S C 1.190 175.741 174.600 -0.081 0.000 1.031 173 S CA 1.717 59.869 58.200 -0.080 0.000 0.982 173 S CB -0.670 62.495 63.200 -0.058 0.000 0.853 173 S HN 0.757 nan 8.310 nan 0.000 0.458 174 N N 1.836 120.487 118.700 -0.081 0.000 2.627 174 N HA 0.055 4.795 4.740 -0.000 0.000 0.196 174 N C 0.469 175.926 175.510 -0.088 0.000 1.268 174 N CA 0.761 53.770 53.050 -0.068 0.000 0.904 174 N CB -1.139 37.315 38.487 -0.056 0.000 1.016 174 N HN 0.725 nan 8.380 nan 0.000 0.448 175 N N -1.751 116.871 118.700 -0.129 0.000 2.927 175 N HA -0.265 4.475 4.740 -0.000 0.000 0.220 175 N C -0.835 174.485 175.510 -0.316 0.000 0.845 175 N CA 1.494 54.441 53.050 -0.173 0.000 1.089 175 N CB -0.644 37.806 38.487 -0.061 0.000 0.994 175 N HN 0.434 nan 8.380 nan 0.000 0.616 176 K N 0.279 120.529 120.400 -0.251 0.000 2.219 176 K HA 0.202 4.522 4.320 -0.000 0.000 0.258 176 K C -0.293 175.947 176.600 -0.601 0.000 1.008 176 K CA 0.009 56.098 56.287 -0.329 0.000 0.928 176 K CB 0.356 32.766 32.500 -0.150 0.000 0.983 176 K HN 0.051 nan 8.250 nan 0.000 0.484 177 Y N -0.074 119.863 120.300 -0.607 0.000 2.334 177 Y HA 0.473 5.023 4.550 -0.000 0.000 0.325 177 Y C 0.318 175.581 175.900 -1.062 0.000 1.308 177 Y CA -0.438 57.172 58.100 -0.817 0.000 1.389 177 Y CB 1.288 39.205 38.460 -0.905 0.000 1.328 177 Y HN 0.616 nan 8.280 nan 0.000 0.532 178 A N 0.184 122.776 122.820 -0.379 0.000 2.574 178 A HA 0.931 5.251 4.320 -0.000 0.000 0.297 178 A C -1.593 176.108 177.584 0.195 0.000 1.062 178 A CA -0.087 51.925 52.037 -0.042 0.000 0.686 178 A CB 1.278 20.272 19.000 -0.010 0.000 1.285 178 A HN 1.152 nan 8.150 nan 0.000 0.403 179 A N 0.229 123.234 122.820 0.308 0.000 2.601 179 A HA 0.877 5.197 4.320 -0.000 0.000 0.291 179 A C -0.730 176.910 177.584 0.093 0.000 1.075 179 A CA -0.185 51.972 52.037 0.200 0.000 0.671 179 A CB 1.124 20.265 19.000 0.235 0.000 1.277 179 A HN 1.589 nan 8.150 nan 0.000 0.417 180 S N 0.127 115.813 115.700 -0.023 0.000 2.538 180 S HA 0.705 5.175 4.470 -0.000 0.000 0.288 180 S C -0.552 173.735 174.600 -0.521 0.000 1.108 180 S CA -0.453 57.595 58.200 -0.253 0.000 0.971 180 S CB 1.732 64.756 63.200 -0.292 0.000 1.041 180 S HN 1.080 nan 8.310 nan 0.000 0.483 181 S N 2.060 117.514 115.700 -0.410 0.000 2.433 181 S HA 0.679 5.148 4.470 -0.000 0.000 0.310 181 S C -1.484 172.964 174.600 -0.255 0.000 1.097 181 S CA -0.472 57.608 58.200 -0.201 0.000 1.103 181 S CB 0.063 63.364 63.200 0.169 0.000 0.992 181 S HN 0.500 nan 8.310 nan 0.000 0.469 182 Y N 3.071 123.439 120.300 0.113 0.000 2.457 182 Y HA 0.658 5.208 4.550 -0.000 0.000 0.333 182 Y C -0.071 175.617 175.900 -0.352 0.000 1.119 182 Y CA -1.165 56.902 58.100 -0.055 0.000 1.143 182 Y CB 1.258 39.674 38.460 -0.075 0.000 1.230 182 Y HN 0.507 nan 8.280 nan 0.000 0.469 183 L N 1.975 122.947 121.223 -0.419 0.000 2.488 183 L HA 0.446 4.786 4.340 -0.000 0.000 0.250 183 L C -0.685 175.912 176.870 -0.455 0.000 1.280 183 L CA -0.155 54.228 54.840 -0.762 0.000 0.929 183 L CB 0.463 41.595 42.059 -1.544 0.000 1.200 183 L HN 0.547 nan 8.230 nan 0.000 0.495 184 S N 3.561 119.092 115.700 -0.282 0.000 2.611 184 S HA 0.227 4.696 4.470 -0.000 0.000 0.317 184 S C 0.024 174.491 174.600 -0.222 0.000 1.208 184 S CA 0.079 58.151 58.200 -0.213 0.000 1.217 184 S CB -0.136 62.973 63.200 -0.153 0.000 1.085 184 S HN 0.476 nan 8.310 nan 0.000 0.529 185 L N 3.783 124.869 121.223 -0.229 0.000 2.341 185 L HA 0.647 4.987 4.340 -0.000 0.000 0.267 185 L C 0.260 177.078 176.870 -0.088 0.000 1.022 185 L CA -0.224 54.509 54.840 -0.178 0.000 0.844 185 L CB 1.517 43.435 42.059 -0.235 0.000 1.436 185 L HN 0.399 nan 8.230 nan 0.000 0.483 186 T N 1.952 116.497 114.554 -0.015 0.000 2.824 186 T HA 0.380 4.730 4.350 -0.000 0.000 0.280 186 T C -2.114 172.649 174.700 0.104 0.000 0.995 186 T CA -0.956 61.162 62.100 0.029 0.000 1.009 186 T CB 1.527 70.420 68.868 0.042 0.000 0.955 186 T HN 0.533 nan 8.240 nan 0.000 0.452 187 P HA -0.121 nan 4.420 nan 0.000 0.226 187 P C 0.946 178.370 177.300 0.206 0.000 1.146 187 P CA 0.970 64.178 63.100 0.180 0.000 0.773 187 P CB 0.593 32.363 31.700 0.116 0.000 0.772 188 E N 0.588 120.875 120.200 0.145 0.000 2.030 188 E HA -0.126 4.224 4.350 -0.000 0.000 0.189 188 E C 2.210 178.906 176.600 0.160 0.000 0.974 188 E CA 1.212 57.688 56.400 0.126 0.000 0.807 188 E CB -0.840 28.912 29.700 0.088 0.000 0.771 188 E HN -0.027 nan 8.360 nan 0.000 0.451 189 Q N -0.904 118.996 119.800 0.168 0.000 2.364 189 Q HA -0.126 4.214 4.340 -0.000 0.000 0.209 189 Q C 1.661 177.839 176.000 0.297 0.000 0.977 189 Q CA 0.935 56.856 55.803 0.196 0.000 0.885 189 Q CB -0.299 28.508 28.738 0.114 0.000 0.941 189 Q HN 0.423 nan 8.270 nan 0.000 0.464 190 W N 1.564 122.938 121.300 0.124 0.000 2.526 190 W HA 0.008 4.668 4.660 -0.000 0.000 0.294 190 W C 1.101 177.717 176.519 0.162 0.000 1.181 190 W CA 0.743 58.191 57.345 0.172 0.000 1.373 190 W CB 0.225 29.744 29.460 0.099 0.000 1.112 190 W HN -0.120 nan 8.180 nan 0.000 0.545 191 K N 0.596 121.027 120.400 0.051 0.000 2.632 191 K HA -0.005 4.315 4.320 -0.000 0.000 0.196 191 K C 1.586 178.139 176.600 -0.078 0.000 1.023 191 K CA 0.916 57.113 56.287 -0.149 0.000 1.098 191 K CB -0.007 32.495 32.500 0.004 0.000 0.862 191 K HN 0.210 nan 8.250 nan 0.000 0.504 192 S N -1.197 114.508 115.700 0.009 0.000 3.142 192 S HA 0.047 4.517 4.470 -0.000 0.000 0.223 192 S C 0.642 175.264 174.600 0.037 0.000 0.939 192 S CA -0.409 57.823 58.200 0.053 0.000 0.826 192 S CB -0.264 63.031 63.200 0.159 0.000 0.823 192 S HN 0.169 nan 8.310 nan 0.000 0.612 193 H N 1.600 120.636 119.070 -0.057 0.000 2.913 193 H HA 0.416 4.972 4.556 -0.000 0.000 0.365 193 H C 1.354 176.593 175.328 -0.149 0.000 1.155 193 H CA 0.407 56.389 56.048 -0.110 0.000 1.417 193 H CB 0.437 30.093 29.762 -0.177 0.000 1.386 193 H HN 0.192 nan 8.280 nan 0.000 0.614 194 R N 0.079 120.545 120.500 -0.057 0.000 2.055 194 R HA 0.117 4.457 4.340 -0.000 0.000 0.226 194 R C 0.054 176.326 176.300 -0.047 0.000 1.135 194 R CA 1.054 57.110 56.100 -0.073 0.000 0.959 194 R CB 0.253 30.509 30.300 -0.073 0.000 0.854 194 R HN 0.470 nan 8.270 nan 0.000 0.431 195 S N -1.037 114.643 115.700 -0.035 0.000 2.562 195 S HA 0.406 4.876 4.470 -0.000 0.000 0.274 195 S C -1.784 172.835 174.600 0.032 0.000 1.160 195 S CA -0.752 57.472 58.200 0.040 0.000 0.933 195 S CB 0.334 63.559 63.200 0.042 0.000 1.100 195 S HN 0.120 nan 8.310 nan 0.000 0.468 196 Y N 2.541 122.972 120.300 0.218 0.000 2.352 196 Y HA 0.637 5.187 4.550 -0.000 0.000 0.326 196 Y C 0.922 176.937 175.900 0.192 0.000 1.166 196 Y CA 0.082 58.338 58.100 0.260 0.000 1.182 196 Y CB 1.870 40.556 38.460 0.377 0.000 1.216 196 Y HN 0.778 nan 8.280 nan 0.000 0.474 197 S N 0.902 116.803 115.700 0.335 0.000 2.632 197 S HA 0.675 5.145 4.470 -0.000 0.000 0.289 197 S C -1.421 173.051 174.600 -0.213 0.000 1.115 197 S CA -0.929 57.312 58.200 0.067 0.000 0.889 197 S CB 1.622 64.834 63.200 0.019 0.000 1.116 197 S HN 0.767 nan 8.310 nan 0.000 0.486 198 c N 1.505 119.856 118.600 -0.414 0.000 2.364 198 c HA 0.589 5.159 4.570 -0.000 0.000 0.324 198 c C -0.979 172.849 174.090 -0.437 0.000 1.234 198 c CA -0.144 55.715 56.329 -0.783 0.000 1.417 198 c CB 0.348 42.321 42.510 -0.894 0.000 2.101 198 c HN 0.938 nan 8.230 nan 0.000 0.466 199 Q N 4.756 124.321 119.800 -0.393 0.000 2.466 199 Q HA 0.419 4.759 4.340 -0.000 0.000 0.242 199 Q C -0.747 175.134 176.000 -0.199 0.000 1.046 199 Q CA -0.329 55.341 55.803 -0.222 0.000 0.841 199 Q CB 1.710 30.364 28.738 -0.140 0.000 1.193 199 Q HN 0.671 nan 8.270 nan 0.000 0.508 200 V N 2.530 122.336 119.914 -0.181 0.000 2.406 200 V HA 0.250 4.369 4.120 -0.000 0.000 0.272 200 V C 0.238 176.268 176.094 -0.106 0.000 1.043 200 V CA -0.293 61.911 62.300 -0.159 0.000 0.915 200 V CB 1.386 33.098 31.823 -0.184 0.000 0.988 200 V HN 0.630 nan 8.190 nan 0.000 0.466 201 T N 4.567 119.069 114.554 -0.086 0.000 2.770 201 T HA 0.365 4.715 4.350 -0.000 0.000 0.297 201 T C -0.655 174.037 174.700 -0.013 0.000 0.997 201 T CA -0.191 61.882 62.100 -0.046 0.000 0.949 201 T CB 0.132 68.976 68.868 -0.041 0.000 0.941 201 T HN 0.788 nan 8.240 nan 0.000 0.457 202 H N 2.481 121.487 119.070 -0.107 0.000 2.708 202 H HA 0.356 4.912 4.556 -0.000 0.000 0.320 202 H C -0.024 175.288 175.328 -0.027 0.000 0.991 202 H CA -0.573 55.416 56.048 -0.097 0.000 1.243 202 H CB 0.515 30.197 29.762 -0.135 0.000 1.446 202 H HN 0.794 nan 8.280 nan 0.000 0.502 203 E N 3.892 123.860 120.200 -0.385 0.000 2.240 203 E HA -0.269 4.081 4.350 -0.000 0.000 0.194 203 E C 0.904 177.408 176.600 -0.160 0.000 1.385 203 E CA 1.001 57.209 56.400 -0.320 0.000 0.686 203 E CB -1.259 28.138 29.700 -0.505 0.000 1.125 203 E HN 1.267 nan 8.360 nan 0.000 0.359 204 G N -0.139 108.605 108.800 -0.094 0.000 2.708 204 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.229 204 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.229 204 G C 0.474 175.350 174.900 -0.040 0.000 1.236 204 G CA 0.355 45.422 45.100 -0.055 0.000 0.749 204 G HN 0.629 nan 8.290 nan 0.000 0.515 205 S N 0.598 116.275 115.700 -0.039 0.000 2.608 205 S HA 0.618 5.088 4.470 -0.000 0.000 0.261 205 S C 0.078 174.669 174.600 -0.016 0.000 1.314 205 S CA 0.786 58.976 58.200 -0.017 0.000 0.992 205 S CB 1.493 64.693 63.200 0.001 0.000 0.935 205 S HN 0.801 nan 8.310 nan 0.000 0.564 206 T N 1.220 115.763 114.554 -0.018 0.000 3.071 206 T HA 0.491 4.841 4.350 -0.000 0.000 0.311 206 T C -0.945 173.734 174.700 -0.035 0.000 1.042 206 T CA -0.516 61.566 62.100 -0.031 0.000 1.028 206 T CB 1.225 70.072 68.868 -0.035 0.000 1.068 206 T HN 0.320 nan 8.240 nan 0.000 0.451 207 V N 2.349 122.232 119.914 -0.051 0.000 2.815 207 V HA 0.735 4.855 4.120 -0.000 0.000 0.314 207 V C -0.175 175.868 176.094 -0.084 0.000 1.064 207 V CA -0.820 61.447 62.300 -0.056 0.000 0.952 207 V CB 2.101 33.893 31.823 -0.052 0.000 1.020 207 V HN 0.923 nan 8.190 nan 0.000 0.439 208 E N 2.189 122.342 120.200 -0.077 0.000 2.314 208 E HA 0.579 4.929 4.350 -0.000 0.000 0.272 208 E C -1.706 174.843 176.600 -0.085 0.000 0.884 208 E CA -0.878 55.464 56.400 -0.096 0.000 0.753 208 E CB 1.959 31.612 29.700 -0.077 0.000 1.213 208 E HN 0.489 nan 8.360 nan 0.000 0.432 209 K N 2.221 122.558 120.400 -0.104 0.000 2.535 209 K HA 0.329 4.649 4.320 -0.000 0.000 0.250 209 K C -0.932 175.633 176.600 -0.059 0.000 0.948 209 K CA -0.661 55.579 56.287 -0.079 0.000 0.796 209 K CB 1.825 34.268 32.500 -0.095 0.000 1.216 209 K HN 0.761 nan 8.250 nan 0.000 0.432 210 T N -1.632 112.914 114.554 -0.014 0.000 2.918 210 T HA 0.794 5.144 4.350 -0.000 0.000 0.286 210 T C -0.316 174.430 174.700 0.076 0.000 1.026 210 T CA -0.697 61.428 62.100 0.041 0.000 1.031 210 T CB 1.456 70.349 68.868 0.041 0.000 1.046 210 T HN 0.123 nan 8.240 nan 0.000 0.479 211 V N 0.940 120.948 119.914 0.157 0.000 2.808 211 V HA 0.837 4.957 4.120 -0.000 0.000 0.308 211 V C -0.092 176.166 176.094 0.273 0.000 1.099 211 V CA -0.910 61.507 62.300 0.196 0.000 0.920 211 V CB 1.612 33.569 31.823 0.222 0.000 1.014 211 V HN 1.428 nan 8.190 nan 0.000 0.425 212 A N 4.559 127.509 122.820 0.216 0.000 2.386 212 A HA 1.011 5.331 4.320 -0.000 0.000 0.308 212 A C -2.945 174.706 177.584 0.111 0.000 1.128 212 A CA -2.062 50.063 52.037 0.147 0.000 0.789 212 A CB 1.389 20.415 19.000 0.042 0.000 1.325 212 A HN 0.657 nan 8.150 nan 0.000 0.437 213 P HA 0.098 nan 4.420 nan 0.000 0.258 213 P C -0.296 176.921 177.300 -0.138 0.000 1.187 213 P CA 0.814 63.580 63.100 -0.556 0.000 0.767 213 P CB 0.326 31.555 31.700 -0.785 0.000 0.770 214 T N 2.901 117.505 114.554 0.083 0.000 2.837 214 T HA 0.396 4.746 4.350 -0.000 0.000 0.285 214 T C -0.782 173.976 174.700 0.096 0.000 0.984 214 T CA -0.493 61.676 62.100 0.115 0.000 1.049 214 T CB 0.445 69.426 68.868 0.187 0.000 0.947 214 T HN 0.410 nan 8.240 nan 0.000 0.472 215 E N 2.914 123.146 120.200 0.054 0.000 2.366 215 E HA 0.609 4.959 4.350 -0.000 0.000 0.278 215 E C -1.602 175.023 176.600 0.041 0.000 0.923 215 E CA -0.793 55.636 56.400 0.048 0.000 0.761 215 E CB 1.874 31.583 29.700 0.016 0.000 1.231 215 E HN 0.741 nan 8.360 nan 0.000 0.443 216 C N 1.161 120.487 119.300 0.043 0.000 3.340 216 C HA 0.601 5.061 4.460 -0.000 0.000 0.333 216 C C 0.128 175.136 174.990 0.030 0.000 1.464 216 C CA -0.408 58.631 59.018 0.035 0.000 1.337 216 C CB 1.831 29.595 27.740 0.041 0.000 1.740 216 C HN 0.837 nan 8.230 nan 0.000 0.450 217 S N 0.000 115.715 115.700 0.025 0.000 2.498 217 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 217 S CA 0.000 58.213 58.200 0.022 0.000 1.107 217 S CB 0.000 63.211 63.200 0.018 0.000 0.593 217 S HN 0.000 nan 8.310 nan 0.000 0.517