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 2b8o_1_T DATA FIRST_RESID 6 DATA SEQUENCE TVAAYNLTWK STNFKTILEW EPKPVNQVYT VQISTKSGDW KSKcFYTTDT DATA SEQUENCE EcDLTDEIVK DVKQTYLARV FSYPAGNXXX XXXXGEPLYE NSPEFTPYLE DATA SEQUENCE TNLGQPTIQS FEQVGTKVNV TVEDERTLVR RNNTFLSLRD VFGKDLIYTL DATA SEQUENCE YYWXXXXXXX KTAKTNTNEF LIDVDKGENY cFSVQAVIPS RTVNRKSTDS DATA SEQUENCE PVEcM 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.705 174.700 0.009 0.000 1.109 6 T CA 0.000 62.104 62.100 0.006 0.000 1.349 6 T CB 0.000 68.869 68.868 0.002 0.000 0.612 7 V N -1.004 118.925 119.914 0.025 0.000 3.040 7 V HA 1.025 5.145 4.120 0.000 0.000 0.312 7 V C 0.497 176.618 176.094 0.045 0.000 1.115 7 V CA -1.049 61.261 62.300 0.017 0.000 0.998 7 V CB 1.237 33.068 31.823 0.013 0.000 1.042 7 V HN 1.713 nan 8.190 nan 0.000 0.433 8 A N 1.736 124.562 122.820 0.010 0.000 2.425 8 A HA 0.737 5.057 4.320 0.000 0.000 0.249 8 A C 0.668 178.313 177.584 0.101 0.000 1.084 8 A CA 0.180 52.230 52.037 0.022 0.000 0.781 8 A CB 0.241 19.217 19.000 -0.039 0.000 1.019 8 A HN 2.203 nan 8.150 nan 0.000 0.490 9 A N 2.922 125.822 122.820 0.133 0.000 2.376 9 A HA 0.537 4.857 4.320 0.000 0.000 0.298 9 A C 0.178 177.906 177.584 0.239 0.000 1.271 9 A CA -0.497 51.675 52.037 0.225 0.000 0.926 9 A CB -0.610 18.374 19.000 -0.026 0.000 1.141 9 A HN 1.043 nan 8.150 nan 0.000 0.539 10 Y N 1.669 121.998 120.300 0.048 0.000 2.314 10 Y HA 0.410 4.960 4.550 0.000 0.000 0.359 10 Y C 0.473 176.403 175.900 0.050 0.000 1.360 10 Y CA -2.176 55.941 58.100 0.027 0.000 1.697 10 Y CB -0.325 38.150 38.460 0.025 0.000 1.630 10 Y HN 0.611 nan 8.280 nan 0.000 0.583 11 N N -0.505 118.191 118.700 -0.006 0.000 2.686 11 N HA -0.181 4.559 4.740 0.000 0.000 0.261 11 N C -1.636 173.822 175.510 -0.086 0.000 1.001 11 N CA 0.596 53.570 53.050 -0.126 0.000 0.764 11 N CB -1.291 36.979 38.487 -0.362 0.000 0.898 11 N HN 0.525 nan 8.380 nan 0.000 0.544 12 L N 0.582 121.780 121.223 -0.041 0.000 2.281 12 L HA 0.346 4.686 4.340 0.000 0.000 0.285 12 L C 0.939 177.740 176.870 -0.115 0.000 1.074 12 L CA 0.102 54.895 54.840 -0.079 0.000 0.817 12 L CB 1.089 43.074 42.059 -0.125 0.000 1.168 12 L HN 0.263 nan 8.230 nan 0.000 0.434 13 T N -1.251 113.213 114.554 -0.151 0.000 2.848 13 T HA 0.468 4.818 4.350 0.000 0.000 0.285 13 T C -0.896 173.727 174.700 -0.128 0.000 0.995 13 T CA -0.728 61.320 62.100 -0.087 0.000 0.970 13 T CB 0.629 69.470 68.868 -0.044 0.000 0.976 13 T HN 0.293 nan 8.240 nan 0.000 0.441 14 W N 2.647 123.885 121.300 -0.104 0.000 2.358 14 W HA 0.437 5.097 4.660 0.000 0.000 0.307 14 W C 0.380 176.795 176.519 -0.174 0.000 1.203 14 W CA -0.886 56.321 57.345 -0.229 0.000 1.279 14 W CB 0.955 30.150 29.460 -0.442 0.000 1.264 14 W HN 0.239 nan 8.180 nan 0.000 0.474 15 K N 3.345 123.786 120.400 0.069 0.000 2.296 15 K HA 0.287 4.607 4.320 0.000 0.000 0.257 15 K C -0.494 176.128 176.600 0.037 0.000 1.088 15 K CA -0.392 55.916 56.287 0.034 0.000 0.980 15 K CB 1.377 33.870 32.500 -0.012 0.000 1.430 15 K HN 0.211 nan 8.250 nan 0.000 0.441 16 S N 1.141 116.871 115.700 0.050 0.000 2.473 16 S HA 0.610 5.080 4.470 0.000 0.000 0.307 16 S C -0.891 173.716 174.600 0.013 0.000 1.094 16 S CA -0.322 57.906 58.200 0.048 0.000 1.070 16 S CB 0.833 64.106 63.200 0.122 0.000 1.019 16 S HN 0.431 nan 8.310 nan 0.000 0.480 17 T N 4.375 118.926 114.554 -0.005 0.000 3.143 17 T HA 0.353 4.703 4.350 0.000 0.000 0.312 17 T C -0.404 174.287 174.700 -0.015 0.000 0.986 17 T CA -0.631 61.455 62.100 -0.023 0.000 1.024 17 T CB 0.923 69.792 68.868 0.001 0.000 1.030 17 T HN 0.693 nan 8.240 nan 0.000 0.448 18 N N 1.669 120.332 118.700 -0.062 0.000 2.735 18 N HA -0.194 4.546 4.740 0.000 0.000 0.248 18 N C 0.014 175.642 175.510 0.195 0.000 1.083 18 N CA 0.689 53.770 53.050 0.050 0.000 0.703 18 N CB -1.451 37.105 38.487 0.115 0.000 1.005 18 N HN 0.791 nan 8.380 nan 0.000 0.550 19 F N -4.309 115.705 119.950 0.107 0.000 2.871 19 F HA -0.335 4.192 4.527 0.000 0.000 0.326 19 F C 0.899 176.756 175.800 0.094 0.000 0.675 19 F CA 1.319 59.378 58.000 0.098 0.000 1.188 19 F CB -1.382 37.661 39.000 0.072 0.000 1.567 19 F HN 0.186 nan 8.300 nan 0.000 0.325 20 K N 1.667 122.174 120.400 0.180 0.000 2.262 20 K HA 0.553 4.873 4.320 0.000 0.000 0.282 20 K C -0.346 176.316 176.600 0.102 0.000 1.066 20 K CA 0.125 56.493 56.287 0.136 0.000 0.901 20 K CB 0.904 33.461 32.500 0.095 0.000 1.089 20 K HN 0.083 nan 8.250 nan 0.000 0.476 21 T N 5.340 119.960 114.554 0.110 0.000 2.807 21 T HA 0.538 4.889 4.350 0.000 0.000 0.279 21 T C -0.371 174.378 174.700 0.081 0.000 0.993 21 T CA -0.571 61.584 62.100 0.092 0.000 0.970 21 T CB 0.531 69.461 68.868 0.104 0.000 0.950 21 T HN 0.479 nan 8.240 nan 0.000 0.441 22 I N 3.431 124.030 120.570 0.048 0.000 2.500 22 I HA 0.353 4.523 4.170 0.000 0.000 0.286 22 I C -0.823 175.249 176.117 -0.075 0.000 1.063 22 I CA -0.876 60.415 61.300 -0.014 0.000 1.062 22 I CB 1.921 39.895 38.000 -0.043 0.000 1.223 22 I HN 0.437 nan 8.210 nan 0.000 0.435 23 L N 8.104 129.230 121.223 -0.162 0.000 2.326 23 L HA 0.524 4.864 4.340 0.000 0.000 0.278 23 L C -0.296 176.456 176.870 -0.197 0.000 1.092 23 L CA 0.524 55.152 54.840 -0.355 0.000 0.810 23 L CB 0.719 42.429 42.059 -0.581 0.000 1.153 23 L HN 0.685 nan 8.230 nan 0.000 0.439 24 E N 3.504 123.577 120.200 -0.211 0.000 2.356 24 E HA 0.585 4.935 4.350 0.000 0.000 0.275 24 E C -1.738 174.763 176.600 -0.164 0.000 0.904 24 E CA -0.951 55.255 56.400 -0.323 0.000 0.757 24 E CB 1.252 30.738 29.700 -0.356 0.000 1.232 24 E HN 0.681 nan 8.360 nan 0.000 0.442 25 W N 0.645 121.766 121.300 -0.297 0.000 3.098 25 W HA 0.674 5.335 4.660 0.001 0.000 0.367 25 W C -1.002 175.333 176.519 -0.306 0.000 1.163 25 W CA -0.857 56.305 57.345 -0.305 0.000 1.113 25 W CB 0.698 29.973 29.460 -0.309 0.000 1.501 25 W HN 0.389 nan 8.180 nan 0.000 0.598 26 E N 1.060 121.215 120.200 -0.076 0.000 2.339 26 E HA 0.493 4.843 4.350 0.000 0.000 0.262 26 E C -2.379 174.378 176.600 0.263 0.000 0.934 26 E CA -1.882 54.419 56.400 -0.165 0.000 0.802 26 E CB 2.890 32.225 29.700 -0.608 0.000 1.275 26 E HN 0.122 nan 8.360 nan 0.000 0.427 27 P HA 0.243 nan 4.420 nan 0.000 0.325 27 P C -1.052 176.369 177.300 0.203 0.000 1.298 27 P CA -0.721 62.539 63.100 0.268 0.000 0.771 27 P CB 0.891 32.837 31.700 0.411 0.000 1.389 28 K N 1.226 121.714 120.400 0.147 0.000 2.349 28 K HA 0.277 4.597 4.320 0.000 0.000 0.289 28 K C -1.815 174.908 176.600 0.204 0.000 1.064 28 K CA -1.841 54.527 56.287 0.135 0.000 0.947 28 K CB -0.991 31.553 32.500 0.073 0.000 1.007 28 K HN 0.412 nan 8.250 nan 0.000 0.478 29 P HA -0.026 nan 4.420 nan 0.000 0.261 29 P C -0.460 176.907 177.300 0.111 0.000 1.183 29 P CA -0.087 63.145 63.100 0.220 0.000 0.761 29 P CB 0.499 32.333 31.700 0.225 0.000 0.785 30 V N 5.060 125.021 119.914 0.078 0.000 2.304 30 V HA 0.147 4.267 4.120 0.000 0.000 0.278 30 V C 0.608 176.716 176.094 0.024 0.000 1.018 30 V CA -0.399 61.931 62.300 0.049 0.000 0.814 30 V CB -0.060 31.792 31.823 0.050 0.000 1.021 30 V HN 0.686 nan 8.190 nan 0.000 0.440 31 N N 3.184 121.894 118.700 0.016 0.000 2.741 31 N HA -0.200 4.540 4.740 0.000 0.000 0.250 31 N C -0.123 175.378 175.510 -0.015 0.000 1.115 31 N CA 0.888 53.940 53.050 0.004 0.000 0.724 31 N CB -0.627 37.862 38.487 0.005 0.000 1.090 31 N HN 0.805 nan 8.380 nan 0.000 0.558 32 Q N -0.283 119.492 119.800 -0.042 0.000 2.433 32 Q HA 0.818 5.158 4.340 0.000 0.000 0.279 32 Q C -0.685 175.213 176.000 -0.170 0.000 1.105 32 Q CA -1.012 54.708 55.803 -0.139 0.000 0.815 32 Q CB 3.007 31.581 28.738 -0.273 0.000 1.403 32 Q HN 0.125 nan 8.270 nan 0.000 0.435 33 V N -2.128 117.664 119.914 -0.203 0.000 3.147 33 V HA 0.678 4.798 4.120 0.000 0.000 0.306 33 V C -1.891 174.156 176.094 -0.079 0.000 1.209 33 V CA -0.643 61.641 62.300 -0.027 0.000 1.023 33 V CB 1.446 33.407 31.823 0.230 0.000 1.059 33 V HN 0.780 nan 8.190 nan 0.000 0.435 34 Y N 0.122 120.634 120.300 0.353 0.000 2.662 34 Y HA 0.913 5.463 4.550 0.000 0.000 0.335 34 Y C 0.311 176.347 175.900 0.228 0.000 1.066 34 Y CA -0.837 57.406 58.100 0.238 0.000 1.116 34 Y CB 2.630 41.201 38.460 0.185 0.000 1.308 34 Y HN 0.781 nan 8.280 nan 0.000 0.502 35 T N 1.012 115.724 114.554 0.264 0.000 3.032 35 T HA 0.459 4.809 4.350 0.000 0.000 0.312 35 T C -1.346 173.301 174.700 -0.089 0.000 1.078 35 T CA -0.646 61.532 62.100 0.130 0.000 1.028 35 T CB 1.585 70.626 68.868 0.288 0.000 1.091 35 T HN 0.345 nan 8.240 nan 0.000 0.457 36 V N 3.416 123.227 119.914 -0.171 0.000 2.532 36 V HA 0.503 4.623 4.120 0.000 0.000 0.295 36 V C -0.180 175.777 176.094 -0.227 0.000 1.041 36 V CA -0.543 61.586 62.300 -0.285 0.000 0.926 36 V CB 1.793 33.499 31.823 -0.194 0.000 0.992 36 V HN 0.794 nan 8.190 nan 0.000 0.457 37 Q N 3.514 123.148 119.800 -0.277 0.000 2.394 37 Q HA 0.704 5.044 4.340 0.000 0.000 0.273 37 Q C -1.177 174.924 176.000 0.169 0.000 1.089 37 Q CA -0.622 55.154 55.803 -0.045 0.000 0.812 37 Q CB 3.325 31.959 28.738 -0.173 0.000 1.353 37 Q HN 0.691 nan 8.270 nan 0.000 0.438 38 I N 0.557 121.321 120.570 0.324 0.000 2.827 38 I HA 0.585 4.755 4.170 0.000 0.000 0.298 38 I C -1.542 174.704 176.117 0.216 0.000 1.235 38 I CA -0.284 61.218 61.300 0.336 0.000 1.021 38 I CB 2.215 40.392 38.000 0.294 0.000 1.259 38 I HN 0.868 nan 8.210 nan 0.000 0.427 39 S N 2.406 118.106 115.700 -0.000 0.000 2.611 39 S HA 0.511 4.981 4.470 0.000 0.000 0.268 39 S C -0.910 173.482 174.600 -0.348 0.000 1.156 39 S CA -0.545 57.471 58.200 -0.307 0.000 0.817 39 S CB 1.650 64.257 63.200 -0.989 0.000 1.122 39 S HN 0.711 nan 8.310 nan 0.000 0.466 40 T N -0.401 113.889 114.554 -0.440 0.000 2.832 40 T HA 0.408 4.758 4.350 0.000 0.000 0.313 40 T C 0.134 174.605 174.700 -0.382 0.000 1.035 40 T CA -0.967 60.824 62.100 -0.516 0.000 0.950 40 T CB -0.104 68.456 68.868 -0.513 0.000 0.984 40 T HN 0.929 nan 8.240 nan 0.000 0.486 41 K N 2.502 122.710 120.400 -0.320 0.000 2.602 41 K HA -0.111 4.209 4.320 0.000 0.000 0.206 41 K C 0.349 176.845 176.600 -0.174 0.000 0.915 41 K CA 0.700 56.855 56.287 -0.221 0.000 1.341 41 K CB -1.804 30.621 32.500 -0.125 0.000 0.977 41 K HN 1.000 nan 8.250 nan 0.000 0.322 42 S N -2.196 113.384 115.700 -0.200 0.000 4.714 42 S HA 0.063 4.533 4.470 0.000 0.000 0.036 42 S C 0.017 174.526 174.600 -0.153 0.000 0.863 42 S CA -0.779 57.339 58.200 -0.136 0.000 0.895 42 S CB -1.265 61.874 63.200 -0.102 0.000 0.315 42 S HN 1.020 nan 8.310 nan 0.000 0.806 43 G N 0.299 108.964 108.800 -0.225 0.000 2.695 43 G HA2 0.634 4.594 3.960 0.000 0.000 0.290 43 G HA3 0.634 4.594 3.960 0.000 0.000 0.290 43 G C -1.662 173.087 174.900 -0.252 0.000 1.410 43 G CA -0.558 44.423 45.100 -0.197 0.000 0.844 43 G HN 0.133 nan 8.290 nan 0.000 0.478 44 D N -0.277 120.043 120.400 -0.134 0.000 2.400 44 D HA 0.156 4.796 4.640 0.000 0.000 0.238 44 D C -0.432 175.816 176.300 -0.086 0.000 1.157 44 D CA 0.580 54.546 54.000 -0.056 0.000 0.889 44 D CB 0.702 41.523 40.800 0.036 0.000 1.199 44 D HN 0.299 nan 8.370 nan 0.000 0.436 45 W N 1.777 123.105 121.300 0.047 0.000 2.335 45 W HA 0.194 4.854 4.660 -0.000 0.000 0.306 45 W C 0.636 177.196 176.519 0.069 0.000 1.216 45 W CA -0.696 56.681 57.345 0.053 0.000 1.237 45 W CB 0.608 30.097 29.460 0.048 0.000 1.243 45 W HN -0.202 nan 8.180 nan 0.000 0.493 46 K N 2.502 123.065 120.400 0.272 0.000 2.205 46 K HA 0.341 4.662 4.320 0.000 0.000 0.279 46 K C -0.161 176.565 176.600 0.211 0.000 1.027 46 K CA -0.606 55.806 56.287 0.209 0.000 0.932 46 K CB 1.674 34.269 32.500 0.159 0.000 1.032 46 K HN 0.228 nan 8.250 nan 0.000 0.466 47 S N 2.709 118.541 115.700 0.221 0.000 2.457 47 S HA 0.327 4.797 4.470 0.000 0.000 0.289 47 S C -0.522 174.093 174.600 0.025 0.000 1.163 47 S CA -0.636 57.695 58.200 0.219 0.000 1.078 47 S CB 0.403 63.859 63.200 0.426 0.000 0.987 47 S HN 0.278 nan 8.310 nan 0.000 0.482 48 K N 1.243 121.478 120.400 -0.275 0.000 2.477 48 K HA 0.433 4.753 4.320 0.000 0.000 0.255 48 K C -0.631 175.545 176.600 -0.708 0.000 0.952 48 K CA -0.706 55.245 56.287 -0.560 0.000 0.826 48 K CB 1.433 33.808 32.500 -0.209 0.000 1.331 48 K HN 0.738 nan 8.250 nan 0.000 0.437 49 c N 1.825 119.960 118.600 -0.775 0.000 3.630 49 c HA -0.147 4.423 4.570 0.000 0.000 0.297 49 c C -0.041 173.863 174.090 -0.309 0.000 1.219 49 c CA -0.315 55.782 56.329 -0.388 0.000 2.284 49 c CB -2.746 39.711 42.510 -0.089 0.000 1.430 49 c HN 0.605 nan 8.230 nan 0.000 0.573 50 F N 1.452 121.397 119.950 -0.007 0.000 2.533 50 F HA 0.418 4.945 4.527 0.000 0.000 0.378 50 F C 1.031 176.813 175.800 -0.029 0.000 1.070 50 F CA -0.121 57.774 58.000 -0.175 0.000 1.172 50 F CB -0.276 38.593 39.000 -0.219 0.000 1.085 50 F HN 0.524 nan 8.300 nan 0.000 0.552 51 Y N 0.405 120.929 120.300 0.373 0.000 3.001 51 Y HA -0.272 4.278 4.550 0.000 0.000 0.199 51 Y C 0.703 176.756 175.900 0.255 0.000 1.320 51 Y CA 0.397 58.674 58.100 0.296 0.000 0.974 51 Y CB -2.389 36.194 38.460 0.205 0.000 1.291 51 Y HN 0.665 nan 8.280 nan 0.000 0.465 52 T N -0.037 114.755 114.554 0.396 0.000 2.845 52 T HA 0.397 4.747 4.350 0.000 0.000 0.288 52 T C 1.223 176.160 174.700 0.395 0.000 0.980 52 T CA 0.142 62.443 62.100 0.335 0.000 1.071 52 T CB 0.806 69.835 68.868 0.268 0.000 0.941 52 T HN 0.449 nan 8.240 nan 0.000 0.487 53 T N 1.782 116.497 114.554 0.268 0.000 3.100 53 T HA 0.118 4.468 4.350 0.000 0.000 0.253 53 T C 0.351 175.176 174.700 0.208 0.000 1.118 53 T CA -0.205 62.041 62.100 0.243 0.000 1.058 53 T CB 0.015 68.973 68.868 0.150 0.000 0.953 53 T HN 0.462 nan 8.240 nan 0.000 0.515 54 D N 3.166 123.650 120.400 0.139 0.000 2.345 54 D HA 0.205 4.845 4.640 0.000 0.000 0.247 54 D C 0.888 177.066 176.300 -0.203 0.000 1.108 54 D CA 0.211 54.190 54.000 -0.035 0.000 0.894 54 D CB 1.344 42.102 40.800 -0.070 0.000 1.203 54 D HN 0.289 nan 8.370 nan 0.000 0.430 55 T N -1.033 113.229 114.554 -0.486 0.000 3.240 55 T HA 0.358 4.708 4.350 0.000 0.000 0.248 55 T C 0.009 173.688 174.700 -1.702 0.000 0.929 55 T CA -0.684 60.728 62.100 -1.147 0.000 0.939 55 T CB -0.602 67.783 68.868 -0.805 0.000 1.114 55 T HN 0.528 nan 8.240 nan 0.000 0.558 56 E N -0.922 118.460 120.200 -1.363 0.000 2.380 56 E HA 0.586 4.936 4.350 0.000 0.000 0.281 56 E C -1.723 174.604 176.600 -0.454 0.000 0.999 56 E CA -1.218 54.590 56.400 -0.987 0.000 0.800 56 E CB 1.039 30.425 29.700 -0.523 0.000 1.228 56 E HN 0.183 nan 8.360 nan 0.000 0.436 57 c N 1.618 120.123 118.600 -0.158 0.000 2.698 57 c HA 0.570 5.140 4.570 0.000 0.000 0.309 57 c C -1.325 172.753 174.090 -0.019 0.000 1.186 57 c CA -0.495 55.839 56.329 0.009 0.000 1.474 57 c CB 1.258 43.868 42.510 0.165 0.000 2.020 57 c HN 0.962 nan 8.230 nan 0.000 0.474 58 D N 3.373 123.766 120.400 -0.013 0.000 2.441 58 D HA 0.345 4.986 4.640 0.000 0.000 0.221 58 D C 0.685 177.003 176.300 0.030 0.000 1.156 58 D CA -0.095 53.909 54.000 0.007 0.000 0.896 58 D CB 0.404 41.209 40.800 0.008 0.000 1.028 58 D HN 0.574 nan 8.370 nan 0.000 0.509 59 L N 2.704 123.965 121.223 0.063 0.000 2.612 59 L HA 0.065 4.405 4.340 0.000 0.000 0.230 59 L C 2.044 178.961 176.870 0.078 0.000 1.140 59 L CA 0.013 54.907 54.840 0.090 0.000 0.896 59 L CB -0.336 41.828 42.059 0.175 0.000 1.065 59 L HN 0.376 nan 8.230 nan 0.000 0.447 60 T N -0.074 114.527 114.554 0.079 0.000 2.649 60 T HA -0.268 4.082 4.350 0.000 0.000 0.268 60 T C 1.224 175.964 174.700 0.066 0.000 1.036 60 T CA 2.233 64.386 62.100 0.088 0.000 1.157 60 T CB -0.263 68.665 68.868 0.099 0.000 0.861 60 T HN 0.427 nan 8.240 nan 0.000 0.445 61 D N 0.264 120.698 120.400 0.056 0.000 2.310 61 D HA -0.043 4.597 4.640 0.000 0.000 0.212 61 D C 2.277 178.598 176.300 0.036 0.000 0.965 61 D CA 0.570 54.596 54.000 0.044 0.000 0.879 61 D CB 0.001 40.827 40.800 0.044 0.000 0.921 61 D HN 0.299 nan 8.370 nan 0.000 0.510 62 E N 0.005 120.225 120.200 0.033 0.000 2.102 62 E HA -0.010 4.340 4.350 0.000 0.000 0.190 62 E C 2.301 178.876 176.600 -0.042 0.000 0.971 62 E CA 0.277 56.702 56.400 0.043 0.000 0.821 62 E CB -0.072 29.683 29.700 0.091 0.000 0.777 62 E HN 0.475 nan 8.360 nan 0.000 0.460 63 I N -0.136 120.308 120.570 -0.211 0.000 2.315 63 I HA -0.142 4.028 4.170 0.000 0.000 0.248 63 I C 2.103 178.161 176.117 -0.098 0.000 1.117 63 I CA 0.960 62.010 61.300 -0.418 0.000 1.404 63 I CB -0.817 36.983 38.000 -0.334 0.000 1.071 63 I HN -0.093 nan 8.210 nan 0.000 0.419 64 V N -1.250 118.647 119.914 -0.029 0.000 3.593 64 V HA 0.090 4.210 4.120 0.000 0.000 0.275 64 V C 1.846 177.910 176.094 -0.050 0.000 1.237 64 V CA 0.889 63.157 62.300 -0.052 0.000 1.194 64 V CB -1.575 30.227 31.823 -0.034 0.000 0.949 64 V HN 0.430 nan 8.190 nan 0.000 0.467 65 K N 0.430 120.831 120.400 0.001 0.000 2.284 65 K HA 0.148 4.468 4.320 0.000 0.000 0.198 65 K C 0.252 176.860 176.600 0.012 0.000 1.048 65 K CA 0.797 57.094 56.287 0.017 0.000 0.987 65 K CB 0.332 32.870 32.500 0.063 0.000 0.800 65 K HN 0.606 nan 8.250 nan 0.000 0.486 66 D N -0.529 119.898 120.400 0.045 0.000 2.369 66 D HA -0.018 4.622 4.640 0.000 0.000 0.212 66 D C 0.163 176.502 176.300 0.065 0.000 1.326 66 D CA -0.285 53.726 54.000 0.019 0.000 0.933 66 D CB 1.480 42.295 40.800 0.026 0.000 1.516 66 D HN -0.107 nan 8.370 nan 0.000 0.557 67 V N 1.534 121.435 119.914 -0.021 0.000 3.573 67 V HA 0.231 4.351 4.120 0.000 0.000 0.270 67 V C 1.340 177.483 176.094 0.083 0.000 1.221 67 V CA 0.624 62.947 62.300 0.038 0.000 1.163 67 V CB -0.404 31.359 31.823 -0.099 0.000 0.847 67 V HN 0.307 nan 8.190 nan 0.000 0.468 68 K N -0.496 119.888 120.400 -0.026 0.000 2.354 68 K HA 0.234 4.554 4.320 0.000 0.000 0.194 68 K C 0.746 177.306 176.600 -0.066 0.000 1.038 68 K CA -0.166 56.054 56.287 -0.112 0.000 1.052 68 K CB 0.225 32.563 32.500 -0.270 0.000 0.861 68 K HN 0.412 nan 8.250 nan 0.000 0.535 69 Q N 1.554 121.354 119.800 0.000 0.000 2.332 69 Q HA 0.066 4.406 4.340 0.000 0.000 0.263 69 Q C -0.367 175.586 176.000 -0.079 0.000 0.979 69 Q CA 0.628 56.373 55.803 -0.096 0.000 0.885 69 Q CB 1.218 29.818 28.738 -0.230 0.000 1.218 69 Q HN 0.074 nan 8.270 nan 0.000 0.405 70 T N 3.443 117.889 114.554 -0.181 0.000 2.856 70 T HA 0.368 4.718 4.350 0.000 0.000 0.292 70 T C -0.554 174.036 174.700 -0.183 0.000 0.980 70 T CA -0.120 61.922 62.100 -0.098 0.000 1.091 70 T CB 0.170 68.986 68.868 -0.087 0.000 0.936 70 T HN 0.227 nan 8.240 nan 0.000 0.503 71 Y N 1.646 121.930 120.300 -0.027 0.000 2.468 71 Y HA 0.640 5.190 4.550 0.001 0.000 0.342 71 Y C -0.073 175.941 175.900 0.191 0.000 1.021 71 Y CA -1.427 56.715 58.100 0.069 0.000 1.079 71 Y CB 1.319 39.862 38.460 0.139 0.000 1.226 71 Y HN 0.318 nan 8.280 nan 0.000 0.460 72 L N 2.097 123.504 121.223 0.306 0.000 2.354 72 L HA 0.941 5.281 4.340 0.000 0.000 0.264 72 L C -1.032 176.111 176.870 0.454 0.000 1.008 72 L CA -0.621 54.444 54.840 0.375 0.000 0.819 72 L CB 1.744 43.953 42.059 0.250 0.000 1.339 72 L HN 0.811 nan 8.230 nan 0.000 0.420 73 A N 4.103 127.187 122.820 0.439 0.000 2.569 73 A HA 0.954 5.274 4.320 0.000 0.000 0.290 73 A C -1.318 176.329 177.584 0.105 0.000 1.136 73 A CA -0.681 51.535 52.037 0.298 0.000 0.710 73 A CB 2.098 21.165 19.000 0.111 0.000 1.303 73 A HN 0.782 nan 8.150 nan 0.000 0.413 74 R N -0.574 119.858 120.500 -0.113 0.000 2.680 74 R HA 0.698 5.038 4.340 0.000 0.000 0.269 74 R C -2.120 173.835 176.300 -0.576 0.000 1.026 74 R CA -0.797 55.121 56.100 -0.304 0.000 0.889 74 R CB 1.591 31.710 30.300 -0.302 0.000 1.241 74 R HN 0.380 nan 8.270 nan 0.000 0.463 75 V N 2.973 122.556 119.914 -0.552 0.000 2.313 75 V HA 0.389 4.509 4.120 0.000 0.000 0.278 75 V C -0.825 175.068 176.094 -0.335 0.000 1.017 75 V CA -0.608 61.278 62.300 -0.690 0.000 0.823 75 V CB 0.687 31.836 31.823 -1.124 0.000 1.010 75 V HN 0.508 nan 8.190 nan 0.000 0.443 76 F N 2.289 122.073 119.950 -0.277 0.000 2.427 76 F HA 0.433 4.960 4.527 0.000 0.000 0.352 76 F C 1.045 176.624 175.800 -0.367 0.000 1.100 76 F CA -0.377 57.418 58.000 -0.342 0.000 1.191 76 F CB 1.232 39.920 39.000 -0.520 0.000 1.128 76 F HN 0.351 nan 8.300 nan 0.000 0.533 77 S N 3.817 119.430 115.700 -0.145 0.000 2.462 77 S HA 0.641 5.111 4.470 0.000 0.000 0.294 77 S C -0.975 173.438 174.600 -0.312 0.000 1.144 77 S CA -0.481 57.609 58.200 -0.184 0.000 1.088 77 S CB 0.665 63.846 63.200 -0.031 0.000 1.009 77 S HN 0.455 nan 8.310 nan 0.000 0.484 78 Y N 1.642 121.939 120.300 -0.005 0.000 2.633 78 Y HA 0.577 5.127 4.550 0.000 0.000 0.339 78 Y C -2.539 173.334 175.900 -0.045 0.000 1.045 78 Y CA -2.617 55.484 58.100 0.000 0.000 1.098 78 Y CB 2.000 40.499 38.460 0.064 0.000 1.296 78 Y HN 0.425 nan 8.280 nan 0.000 0.494 79 P HA 0.371 nan 4.420 nan 0.000 0.298 79 P C -1.525 175.779 177.300 0.006 0.000 1.341 79 P CA -0.786 62.341 63.100 0.045 0.000 0.988 79 P CB 1.491 33.209 31.700 0.029 0.000 1.265 80 A N 1.627 124.441 122.820 -0.010 0.000 2.548 80 A HA 0.431 4.751 4.320 0.000 0.000 0.247 80 A C 1.321 178.874 177.584 -0.051 0.000 1.067 80 A CA 1.450 53.469 52.037 -0.031 0.000 0.757 80 A CB -1.612 17.377 19.000 -0.018 0.000 0.996 80 A HN 0.841 nan 8.150 nan 0.000 0.504 81 G N 2.246 110.994 108.800 -0.086 0.000 2.905 81 G HA2 -0.150 3.810 3.960 0.000 0.000 0.196 81 G HA3 -0.150 3.810 3.960 0.000 0.000 0.196 81 G C 0.025 174.833 174.900 -0.153 0.000 1.044 81 G CA 0.195 45.238 45.100 -0.095 0.000 0.778 81 G HN 1.354 nan 8.290 nan 0.000 0.474 91 E N 1.023 121.199 120.200 -0.041 0.000 2.343 91 E HA 0.434 4.784 4.350 0.000 0.000 0.269 91 E C -1.507 175.049 176.600 -0.073 0.000 1.047 91 E CA -1.109 55.240 56.400 -0.086 0.000 0.874 91 E CB 1.053 30.697 29.700 -0.093 0.000 1.033 91 E HN 0.422 nan 8.360 nan 0.000 0.409 92 P HA 0.049 nan 4.420 nan 0.000 0.272 92 P C -0.917 176.387 177.300 0.006 0.000 1.240 92 P CA -0.556 62.459 63.100 -0.141 0.000 0.791 92 P CB 0.556 32.033 31.700 -0.372 0.000 0.978 93 L N 3.262 124.503 121.223 0.029 0.000 2.313 93 L HA 0.272 4.612 4.340 0.000 0.000 0.282 93 L C -0.502 176.484 176.870 0.193 0.000 1.092 93 L CA -0.187 54.704 54.840 0.085 0.000 0.831 93 L CB -0.990 41.079 42.059 0.016 0.000 1.159 93 L HN 0.420 nan 8.230 nan 0.000 0.442 94 Y N 2.240 122.547 120.300 0.012 0.000 2.677 94 Y HA 0.855 5.405 4.550 0.000 0.000 0.334 94 Y C -1.133 174.753 175.900 -0.024 0.000 1.154 94 Y CA -1.558 56.565 58.100 0.038 0.000 1.070 94 Y CB 1.121 39.716 38.460 0.225 0.000 1.294 94 Y HN 0.577 nan 8.280 nan 0.000 0.475 95 E N 0.865 121.036 120.200 -0.049 0.000 2.308 95 E HA 0.409 4.759 4.350 0.000 0.000 0.275 95 E C -1.696 174.876 176.600 -0.047 0.000 0.890 95 E CA -0.674 55.642 56.400 -0.141 0.000 0.754 95 E CB 1.354 30.997 29.700 -0.096 0.000 1.207 95 E HN 0.701 nan 8.360 nan 0.000 0.426 96 N N 1.278 119.968 118.700 -0.015 0.000 2.493 96 N HA 0.353 5.093 4.740 0.000 0.000 0.275 96 N C -0.425 175.107 175.510 0.036 0.000 1.186 96 N CA -0.254 52.833 53.050 0.061 0.000 0.978 96 N CB 1.499 40.064 38.487 0.131 0.000 1.184 96 N HN 0.592 nan 8.380 nan 0.000 0.487 97 S N 0.016 115.764 115.700 0.081 0.000 2.786 97 S HA 0.650 5.120 4.470 0.000 0.000 0.307 97 S C -2.745 171.993 174.600 0.230 0.000 1.121 97 S CA -1.092 57.158 58.200 0.083 0.000 0.975 97 S CB 1.515 64.684 63.200 -0.051 0.000 1.220 97 S HN 0.324 nan 8.310 nan 0.000 0.550 98 P HA 0.416 nan 4.420 nan 0.000 0.278 98 P C -1.063 176.521 177.300 0.473 0.000 1.258 98 P CA -0.424 62.893 63.100 0.361 0.000 0.811 98 P CB 0.329 32.229 31.700 0.334 0.000 1.063 99 E N 0.377 120.756 120.200 0.299 0.000 2.299 99 E HA 0.205 4.556 4.350 0.000 0.000 0.272 99 E C -1.037 175.682 176.600 0.197 0.000 1.043 99 E CA 0.042 56.584 56.400 0.238 0.000 0.895 99 E CB -0.171 29.607 29.700 0.129 0.000 1.011 99 E HN 0.297 nan 8.360 nan 0.000 0.432 100 F N 3.754 123.653 119.950 -0.084 0.000 2.430 100 F HA 0.317 4.844 4.527 0.000 0.000 0.362 100 F C -0.810 174.847 175.800 -0.239 0.000 1.103 100 F CA -0.650 57.111 58.000 -0.397 0.000 1.045 100 F CB 0.974 39.149 39.000 -1.374 0.000 1.276 100 F HN 0.175 nan 8.300 nan 0.000 0.444 101 T N 8.305 122.463 114.554 -0.660 0.000 2.728 101 T HA 0.228 4.578 4.350 0.000 0.000 0.296 101 T C -1.844 172.320 174.700 -0.892 0.000 0.940 101 T CA -1.290 60.503 62.100 -0.512 0.000 1.013 101 T CB 1.162 69.887 68.868 -0.239 0.000 0.912 101 T HN 0.415 nan 8.240 nan 0.000 0.484 102 P HA -0.164 nan 4.420 nan 0.000 0.215 102 P C 1.215 178.423 177.300 -0.152 0.000 1.157 102 P CA 0.948 63.644 63.100 -0.672 0.000 0.863 102 P CB 0.003 31.603 31.700 -0.167 0.000 0.787 103 Y N 0.965 121.240 120.300 -0.042 0.000 2.538 103 Y HA -0.102 4.448 4.550 0.001 0.000 0.287 103 Y C 1.859 177.805 175.900 0.077 0.000 1.157 103 Y CA 1.265 59.406 58.100 0.068 0.000 1.338 103 Y CB -0.646 37.816 38.460 0.004 0.000 0.970 103 Y HN -0.143 nan 8.280 nan 0.000 0.564 104 L N -2.067 119.225 121.223 0.115 0.000 2.966 104 L HA 0.270 4.610 4.340 0.000 0.000 0.262 104 L C 1.172 178.025 176.870 -0.029 0.000 1.165 104 L CA 0.073 54.956 54.840 0.072 0.000 0.978 104 L CB 0.290 42.380 42.059 0.051 0.000 1.337 104 L HN -0.042 nan 8.230 nan 0.000 0.563 105 E N -0.367 119.764 120.200 -0.115 0.000 2.414 105 E HA 0.068 4.418 4.350 0.000 0.000 0.208 105 E C 0.602 177.197 176.600 -0.007 0.000 0.820 105 E CA -0.054 56.310 56.400 -0.060 0.000 1.143 105 E CB 0.890 30.548 29.700 -0.070 0.000 1.150 105 E HN 0.076 nan 8.360 nan 0.000 0.540 106 T N 1.889 116.394 114.554 -0.083 0.000 2.934 106 T HA 0.011 4.361 4.350 0.000 0.000 0.306 106 T C 0.152 174.769 174.700 -0.138 0.000 1.042 106 T CA -0.156 61.869 62.100 -0.126 0.000 1.145 106 T CB 0.126 68.708 68.868 -0.477 0.000 0.982 106 T HN 0.010 nan 8.240 nan 0.000 0.544 107 N N 3.706 122.355 118.700 -0.086 0.000 2.444 107 N HA 0.228 4.968 4.740 0.000 0.000 0.255 107 N C -0.329 175.120 175.510 -0.102 0.000 1.255 107 N CA -0.184 52.821 53.050 -0.075 0.000 0.933 107 N CB 0.568 39.036 38.487 -0.032 0.000 1.143 107 N HN 0.521 nan 8.380 nan 0.000 0.453 108 L N 0.510 121.674 121.223 -0.098 0.000 2.307 108 L HA 0.438 4.778 4.340 0.000 0.000 0.282 108 L C 1.335 178.191 176.870 -0.024 0.000 1.051 108 L CA -0.705 54.080 54.840 -0.092 0.000 0.804 108 L CB 1.270 43.236 42.059 -0.156 0.000 1.197 108 L HN 0.463 nan 8.230 nan 0.000 0.431 109 G N 1.010 109.819 108.800 0.016 0.000 2.537 109 G HA2 0.209 4.169 3.960 0.000 0.000 0.273 109 G HA3 0.209 4.169 3.960 0.000 0.000 0.273 109 G C -0.563 174.374 174.900 0.063 0.000 1.189 109 G CA -0.468 44.654 45.100 0.037 0.000 0.881 109 G HN 0.644 nan 8.290 nan 0.000 0.535 110 Q N 0.592 120.426 119.800 0.058 0.000 2.264 110 Q HA 0.078 4.418 4.340 0.000 0.000 0.296 110 Q C -1.981 174.071 176.000 0.086 0.000 1.103 110 Q CA -0.738 55.108 55.803 0.071 0.000 0.967 110 Q CB 0.395 29.166 28.738 0.055 0.000 1.090 110 Q HN 0.180 nan 8.270 nan 0.000 0.379 111 P HA 0.228 nan 4.420 nan 0.000 0.276 111 P C -1.135 176.196 177.300 0.051 0.000 1.261 111 P CA -0.476 62.682 63.100 0.096 0.000 0.800 111 P CB 1.153 32.932 31.700 0.132 0.000 1.066 112 T N 0.966 115.526 114.554 0.010 0.000 3.011 112 T HA 0.427 4.777 4.350 0.000 0.000 0.303 112 T C -0.206 174.489 174.700 -0.008 0.000 0.997 112 T CA -0.349 61.760 62.100 0.015 0.000 1.007 112 T CB 0.041 68.919 68.868 0.017 0.000 1.017 112 T HN 0.091 nan 8.240 nan 0.000 0.443 113 I N 4.025 124.606 120.570 0.018 0.000 2.668 113 I HA 0.080 4.250 4.170 0.000 0.000 0.285 113 I C 1.744 177.877 176.117 0.027 0.000 1.168 113 I CA 0.480 61.790 61.300 0.016 0.000 1.424 113 I CB 0.917 38.953 38.000 0.060 0.000 1.377 113 I HN 0.701 nan 8.210 nan 0.000 0.560 114 Q N 4.483 124.279 119.800 -0.006 0.000 2.378 114 Q HA 0.231 4.571 4.340 0.000 0.000 0.216 114 Q C 0.072 176.054 176.000 -0.030 0.000 0.892 114 Q CA 0.274 56.067 55.803 -0.016 0.000 0.931 114 Q CB 0.614 29.328 28.738 -0.040 0.000 1.086 114 Q HN 0.721 nan 8.270 nan 0.000 0.528 115 S N -0.261 115.429 115.700 -0.016 0.000 2.622 115 S HA 0.548 5.018 4.470 0.000 0.000 0.275 115 S C -1.471 173.129 174.600 -0.000 0.000 1.112 115 S CA -1.003 57.137 58.200 -0.100 0.000 0.837 115 S CB 0.362 63.482 63.200 -0.135 0.000 1.082 115 S HN 0.502 nan 8.310 nan 0.000 0.456 116 F N -0.628 119.257 119.950 -0.108 0.000 2.653 116 F HA 0.766 5.293 4.527 0.000 0.000 0.327 116 F C -0.698 175.047 175.800 -0.092 0.000 1.195 116 F CA -0.724 57.173 58.000 -0.171 0.000 0.993 116 F CB 1.329 40.172 39.000 -0.261 0.000 1.259 116 F HN 0.794 nan 8.300 nan 0.000 0.478 117 E N 3.831 124.041 120.200 0.017 0.000 2.166 117 E HA 0.225 4.575 4.350 0.000 0.000 0.275 117 E C -0.951 175.673 176.600 0.039 0.000 0.941 117 E CA -0.856 55.538 56.400 -0.009 0.000 0.784 117 E CB 1.424 31.097 29.700 -0.046 0.000 1.115 117 E HN 0.834 nan 8.360 nan 0.000 0.399 118 Q N 2.790 122.626 119.800 0.061 0.000 2.406 118 Q HA 0.230 4.571 4.340 0.000 0.000 0.242 118 Q C -0.545 175.465 176.000 0.017 0.000 1.036 118 Q CA -0.444 55.390 55.803 0.052 0.000 0.904 118 Q CB 0.857 29.646 28.738 0.084 0.000 1.244 118 Q HN 0.212 nan 8.270 nan 0.000 0.478 119 V N 3.085 122.999 119.914 -0.001 0.000 2.847 119 V HA 0.351 4.471 4.120 0.000 0.000 0.364 119 V C 1.117 177.208 176.094 -0.004 0.000 1.374 119 V CA 0.340 62.635 62.300 -0.007 0.000 1.542 119 V CB -0.967 30.846 31.823 -0.017 0.000 1.471 119 V HN 1.081 nan 8.190 nan 0.000 0.557 120 G N 2.481 111.284 108.800 0.004 0.000 3.076 120 G HA2 -0.343 3.617 3.960 0.000 0.000 0.256 120 G HA3 -0.343 3.617 3.960 0.000 0.000 0.256 120 G C 1.075 175.980 174.900 0.008 0.000 1.589 120 G CA 0.752 45.857 45.100 0.007 0.000 1.044 120 G HN 0.869 nan 8.290 nan 0.000 0.563 121 T N 0.973 115.530 114.554 0.004 0.000 3.081 121 T HA 0.358 4.709 4.350 0.000 0.000 0.255 121 T C 0.730 175.422 174.700 -0.014 0.000 1.113 121 T CA 1.689 63.791 62.100 0.005 0.000 1.082 121 T CB -0.285 68.590 68.868 0.010 0.000 0.939 121 T HN 1.094 nan 8.240 nan 0.000 0.506 122 K N 0.890 121.275 120.400 -0.025 0.000 2.443 122 K HA 0.633 4.953 4.320 0.000 0.000 0.252 122 K C -1.538 175.026 176.600 -0.061 0.000 0.933 122 K CA -0.896 55.359 56.287 -0.053 0.000 0.792 122 K CB 2.415 34.888 32.500 -0.045 0.000 1.185 122 K HN -0.021 nan 8.250 nan 0.000 0.425 123 V N 2.258 122.111 119.914 -0.102 0.000 2.567 123 V HA 0.240 4.360 4.120 0.000 0.000 0.289 123 V C 0.077 176.093 176.094 -0.129 0.000 1.049 123 V CA -0.853 61.392 62.300 -0.092 0.000 0.969 123 V CB 1.425 33.197 31.823 -0.086 0.000 0.995 123 V HN 0.874 nan 8.190 nan 0.000 0.471 124 N N 2.876 121.519 118.700 -0.095 0.000 2.408 124 N HA 0.383 5.123 4.740 0.000 0.000 0.280 124 N C -1.381 174.052 175.510 -0.129 0.000 1.002 124 N CA -0.284 52.707 53.050 -0.098 0.000 0.907 124 N CB 1.997 40.446 38.487 -0.065 0.000 1.161 124 N HN 0.393 nan 8.380 nan 0.000 0.488 125 V N 3.412 123.230 119.914 -0.160 0.000 2.275 125 V HA 0.219 4.339 4.120 0.000 0.000 0.272 125 V C 0.176 176.243 176.094 -0.044 0.000 1.028 125 V CA -0.596 61.576 62.300 -0.213 0.000 0.810 125 V CB 0.850 32.385 31.823 -0.480 0.000 1.043 125 V HN 0.589 nan 8.190 nan 0.000 0.453 126 T N 4.715 119.234 114.554 -0.058 0.000 2.794 126 T HA 0.406 4.757 4.350 0.000 0.000 0.296 126 T C 0.137 174.789 174.700 -0.081 0.000 0.949 126 T CA -0.147 61.910 62.100 -0.071 0.000 1.101 126 T CB 1.306 70.129 68.868 -0.075 0.000 0.905 126 T HN 0.329 nan 8.240 nan 0.000 0.516 127 V N 3.717 123.547 119.914 -0.140 0.000 2.509 127 V HA 0.266 4.386 4.120 0.000 0.000 0.284 127 V C 0.710 176.677 176.094 -0.211 0.000 1.047 127 V CA -0.878 61.290 62.300 -0.221 0.000 0.952 127 V CB 1.348 32.879 31.823 -0.487 0.000 0.988 127 V HN 0.844 nan 8.190 nan 0.000 0.469 128 E N 2.546 122.655 120.200 -0.152 0.000 2.392 128 E HA 0.032 4.382 4.350 0.000 0.000 0.264 128 E C -0.662 175.879 176.600 -0.099 0.000 1.024 128 E CA -0.683 55.660 56.400 -0.095 0.000 0.903 128 E CB 0.590 30.261 29.700 -0.050 0.000 0.963 128 E HN 0.629 nan 8.360 nan 0.000 0.432 129 D N 4.085 124.462 120.400 -0.038 0.000 2.382 129 D HA -0.003 4.637 4.640 0.000 0.000 0.259 129 D C -0.508 175.832 176.300 0.066 0.000 1.224 129 D CA 0.531 54.547 54.000 0.026 0.000 0.894 129 D CB 0.549 41.371 40.800 0.035 0.000 1.127 129 D HN 0.374 nan 8.370 nan 0.000 0.487 130 E N 2.502 122.785 120.200 0.139 0.000 2.104 130 E HA 0.030 4.380 4.350 0.000 0.000 0.278 130 E C 0.354 177.036 176.600 0.137 0.000 1.127 130 E CA -0.264 56.224 56.400 0.147 0.000 0.897 130 E CB 0.608 30.439 29.700 0.218 0.000 1.043 130 E HN 0.321 nan 8.360 nan 0.000 0.410 131 R N 1.545 122.098 120.500 0.089 0.000 2.340 131 R HA 0.222 4.562 4.340 0.000 0.000 0.300 131 R C 0.362 176.732 176.300 0.118 0.000 1.069 131 R CA -0.508 55.648 56.100 0.093 0.000 0.984 131 R CB 0.476 30.795 30.300 0.032 0.000 1.003 131 R HN 0.244 nan 8.270 nan 0.000 0.459 132 T N -0.046 114.624 114.554 0.194 0.000 2.867 132 T HA 0.186 4.536 4.350 0.000 0.000 0.286 132 T C 1.020 175.902 174.700 0.304 0.000 1.022 132 T CA -1.015 61.247 62.100 0.270 0.000 0.933 132 T CB 0.555 69.607 68.868 0.306 0.000 1.280 132 T HN 0.402 nan 8.240 nan 0.000 0.566 133 L N 0.101 121.530 121.223 0.344 0.000 2.585 133 L HA 0.271 4.611 4.340 0.000 0.000 0.226 133 L C 0.870 177.910 176.870 0.282 0.000 1.113 133 L CA 0.391 55.489 54.840 0.430 0.000 0.876 133 L CB -0.422 41.824 42.059 0.311 0.000 1.072 133 L HN 0.505 nan 8.230 nan 0.000 0.468 134 V N 1.853 121.832 119.914 0.108 0.000 2.220 134 V HA -0.057 4.063 4.120 0.000 0.000 0.236 134 V C 1.705 177.737 176.094 -0.103 0.000 1.314 134 V CA 0.051 62.311 62.300 -0.067 0.000 1.349 134 V CB -0.803 30.902 31.823 -0.196 0.000 1.428 134 V HN 0.397 nan 8.190 nan 0.000 0.495 135 R N 3.744 124.092 120.500 -0.252 0.000 3.425 135 R HA -0.036 4.305 4.340 0.000 0.000 0.213 135 R C 0.992 177.103 176.300 -0.315 0.000 1.890 135 R CA 0.034 55.802 56.100 -0.554 0.000 1.589 135 R CB -0.448 29.377 30.300 -0.792 0.000 1.095 135 R HN 0.608 nan 8.270 nan 0.000 0.547 136 R N 1.561 121.950 120.500 -0.185 0.000 2.488 136 R HA -0.136 4.204 4.340 0.000 0.000 0.317 136 R C -0.383 175.855 176.300 -0.102 0.000 0.941 136 R CA 0.832 56.858 56.100 -0.122 0.000 1.076 136 R CB 0.082 30.331 30.300 -0.086 0.000 0.917 136 R HN 0.609 nan 8.270 nan 0.000 0.407 137 N N 1.905 120.552 118.700 -0.089 0.000 2.900 137 N HA -0.320 4.420 4.740 0.000 0.000 0.240 137 N C 0.094 175.566 175.510 -0.064 0.000 0.953 137 N CA 1.816 54.827 53.050 -0.065 0.000 0.950 137 N CB -0.955 37.506 38.487 -0.043 0.000 1.102 137 N HN 0.938 nan 8.380 nan 0.000 0.593 138 N N -2.604 116.036 118.700 -0.100 0.000 2.461 138 N HA -0.182 4.558 4.740 0.000 0.000 0.280 138 N C -0.971 174.457 175.510 -0.137 0.000 1.639 138 N CA 1.953 54.947 53.050 -0.094 0.000 3.258 138 N CB -1.243 37.223 38.487 -0.035 0.000 1.520 138 N HN 0.266 nan 8.380 nan 0.000 1.146 139 T N 0.565 115.095 114.554 -0.039 0.000 2.903 139 T HA 0.439 4.789 4.350 0.000 0.000 0.314 139 T C 0.721 175.435 174.700 0.022 0.000 1.078 139 T CA -0.070 62.068 62.100 0.062 0.000 1.114 139 T CB -0.290 68.634 68.868 0.092 0.000 0.987 139 T HN 0.225 nan 8.240 nan 0.000 0.548 140 F N 0.828 120.785 119.950 0.011 0.000 2.389 140 F HA 0.406 4.933 4.527 0.000 0.000 0.337 140 F C 1.027 176.835 175.800 0.012 0.000 1.112 140 F CA -1.226 56.781 58.000 0.012 0.000 1.192 140 F CB 0.479 39.495 39.000 0.026 0.000 1.185 140 F HN 0.336 nan 8.300 nan 0.000 0.552 141 L N 1.459 122.785 121.223 0.172 0.000 2.479 141 L HA 0.301 4.641 4.340 0.000 0.000 0.248 141 L C 0.427 177.378 176.870 0.135 0.000 1.205 141 L CA -0.469 54.432 54.840 0.103 0.000 0.817 141 L CB 0.849 42.926 42.059 0.029 0.000 1.162 141 L HN 0.726 nan 8.230 nan 0.000 0.486 142 S N -0.623 115.145 115.700 0.114 0.000 2.718 142 S HA 0.412 4.882 4.470 0.000 0.000 0.300 142 S C 0.653 175.355 174.600 0.170 0.000 1.117 142 S CA -0.914 57.370 58.200 0.141 0.000 1.002 142 S CB 1.336 64.612 63.200 0.127 0.000 1.092 142 S HN 0.501 nan 8.310 nan 0.000 0.542 143 L N -0.065 121.295 121.223 0.228 0.000 2.549 143 L HA 0.080 4.421 4.340 0.000 0.000 0.229 143 L C 2.646 179.695 176.870 0.299 0.000 1.158 143 L CA 0.820 55.857 54.840 0.328 0.000 0.842 143 L CB -0.425 41.807 42.059 0.290 0.000 0.952 143 L HN 0.747 nan 8.230 nan 0.000 0.452 144 R N -0.370 120.244 120.500 0.190 0.000 2.189 144 R HA -0.056 4.284 4.340 0.000 0.000 0.203 144 R C 1.657 178.025 176.300 0.114 0.000 1.012 144 R CA 0.535 56.721 56.100 0.144 0.000 1.015 144 R CB 0.198 30.574 30.300 0.126 0.000 0.938 144 R HN 0.203 nan 8.270 nan 0.000 0.472 145 D N -0.182 120.274 120.400 0.094 0.000 2.183 145 D HA -0.094 4.546 4.640 0.000 0.000 0.203 145 D C 1.615 177.929 176.300 0.024 0.000 0.969 145 D CA 1.054 55.084 54.000 0.051 0.000 0.842 145 D CB 0.365 41.188 40.800 0.038 0.000 0.957 145 D HN 0.103 nan 8.370 nan 0.000 0.484 146 V N 0.099 120.021 119.914 0.014 0.000 2.326 146 V HA -0.104 4.016 4.120 0.000 0.000 0.238 146 V C 2.052 178.105 176.094 -0.068 0.000 1.038 146 V CA 0.992 63.229 62.300 -0.105 0.000 1.032 146 V CB -0.641 31.000 31.823 -0.304 0.000 0.675 146 V HN 0.005 nan 8.190 nan 0.000 0.467 147 F N 0.898 120.855 119.950 0.012 0.000 2.259 147 F HA 0.290 4.817 4.527 0.000 0.000 0.298 147 F C 2.016 177.852 175.800 0.059 0.000 1.088 147 F CA 1.117 59.103 58.000 -0.024 0.000 1.358 147 F CB -1.031 37.868 39.000 -0.167 0.000 1.040 147 F HN 0.335 nan 8.300 nan 0.000 0.505 148 G N 0.649 109.574 108.800 0.209 0.000 2.629 148 G HA2 -0.518 3.443 3.960 0.000 0.000 0.313 148 G HA3 -0.518 3.443 3.960 0.000 0.000 0.313 148 G C 1.249 176.207 174.900 0.097 0.000 1.217 148 G CA 0.774 45.948 45.100 0.123 0.000 0.994 148 G HN 0.352 nan 8.290 nan 0.000 0.549 149 K N 0.783 121.233 120.400 0.083 0.000 2.442 149 K HA -0.096 4.224 4.320 0.000 0.000 0.199 149 K C 1.343 177.980 176.600 0.061 0.000 1.044 149 K CA 1.844 58.165 56.287 0.057 0.000 0.941 149 K CB -0.182 32.349 32.500 0.051 0.000 0.759 149 K HN 0.460 nan 8.250 nan 0.000 0.472 150 D N 0.252 120.717 120.400 0.109 0.000 2.350 150 D HA -0.007 4.633 4.640 0.000 0.000 0.213 150 D C -0.182 176.099 176.300 -0.033 0.000 1.031 150 D CA 0.130 54.185 54.000 0.091 0.000 0.861 150 D CB 0.327 41.267 40.800 0.233 0.000 0.926 150 D HN 0.127 nan 8.370 nan 0.000 0.520 151 L N 1.524 122.709 121.223 -0.064 0.000 2.309 151 L HA 0.432 4.772 4.340 0.000 0.000 0.282 151 L C -0.687 176.060 176.870 -0.205 0.000 1.036 151 L CA -0.753 53.951 54.840 -0.227 0.000 0.806 151 L CB 1.215 43.135 42.059 -0.232 0.000 1.220 151 L HN -0.083 nan 8.230 nan 0.000 0.429 152 I N 1.128 121.540 120.570 -0.264 0.000 2.607 152 I HA 0.470 4.640 4.170 0.000 0.000 0.290 152 I C -1.703 174.297 176.117 -0.196 0.000 1.129 152 I CA -0.662 60.536 61.300 -0.170 0.000 1.042 152 I CB 1.791 39.749 38.000 -0.070 0.000 1.242 152 I HN 0.423 nan 8.210 nan 0.000 0.421 153 Y N 3.519 123.797 120.300 -0.036 0.000 2.313 153 Y HA 0.621 5.171 4.550 0.000 0.000 0.332 153 Y C 0.905 176.945 175.900 0.233 0.000 1.071 153 Y CA -0.253 57.885 58.100 0.063 0.000 1.169 153 Y CB 1.915 40.397 38.460 0.038 0.000 1.192 153 Y HN 0.739 nan 8.280 nan 0.000 0.487 154 T N 1.656 116.416 114.554 0.344 0.000 2.945 154 T HA 0.700 5.051 4.350 0.000 0.000 0.286 154 T C -1.251 173.309 174.700 -0.234 0.000 1.025 154 T CA -0.866 61.305 62.100 0.118 0.000 1.039 154 T CB 1.736 70.544 68.868 -0.101 0.000 1.068 154 T HN 0.446 nan 8.240 nan 0.000 0.497 155 L N 1.971 122.805 121.223 -0.649 0.000 2.438 155 L HA 0.606 4.946 4.340 0.000 0.000 0.270 155 L C -2.058 174.478 176.870 -0.556 0.000 0.972 155 L CA -0.880 53.453 54.840 -0.845 0.000 0.831 155 L CB 1.373 42.462 42.059 -1.618 0.000 1.273 155 L HN 0.756 nan 8.230 nan 0.000 0.405 156 Y N 5.465 125.819 120.300 0.089 0.000 2.331 156 Y HA 0.650 5.200 4.550 0.000 0.000 0.338 156 Y C -0.544 175.563 175.900 0.347 0.000 0.992 156 Y CA -0.495 57.738 58.100 0.221 0.000 1.121 156 Y CB 1.167 39.757 38.460 0.218 0.000 1.184 156 Y HN 0.576 nan 8.280 nan 0.000 0.469 157 Y N 0.397 120.870 120.300 0.288 0.000 2.581 157 Y HA 0.836 5.386 4.550 0.000 0.000 0.345 157 Y C -1.329 174.784 175.900 0.356 0.000 1.036 157 Y CA -2.551 55.655 58.100 0.176 0.000 1.042 157 Y CB 1.043 39.592 38.460 0.148 0.000 1.289 157 Y HN 0.697 nan 8.280 nan 0.000 0.471 167 T N 0.364 114.897 114.554 -0.034 0.000 2.909 167 T HA 0.820 5.170 4.350 0.000 0.000 0.299 167 T C -1.884 172.938 174.700 0.202 0.000 1.073 167 T CA -0.172 62.008 62.100 0.135 0.000 0.999 167 T CB 1.731 70.687 68.868 0.146 0.000 1.098 167 T HN 0.250 nan 8.240 nan 0.000 0.477 168 A N 3.235 126.110 122.820 0.092 0.000 2.587 168 A HA 0.869 5.189 4.320 0.000 0.000 0.293 168 A C -1.485 176.207 177.584 0.179 0.000 1.087 168 A CA -0.841 51.273 52.037 0.127 0.000 0.692 168 A CB 1.652 20.709 19.000 0.095 0.000 1.291 168 A HN 0.725 nan 8.150 nan 0.000 0.407 169 K N 0.257 120.820 120.400 0.271 0.000 2.443 169 K HA 0.696 5.016 4.320 0.000 0.000 0.252 169 K C -1.088 175.591 176.600 0.131 0.000 0.933 169 K CA -0.334 56.107 56.287 0.257 0.000 0.792 169 K CB 2.358 34.929 32.500 0.119 0.000 1.185 169 K HN 0.693 nan 8.250 nan 0.000 0.425 170 T N 0.789 115.330 114.554 -0.022 0.000 2.900 170 T HA 0.334 4.684 4.350 0.000 0.000 0.295 170 T C -0.705 173.912 174.700 -0.138 0.000 1.044 170 T CA -0.758 61.202 62.100 -0.234 0.000 0.995 170 T CB 0.749 69.192 68.868 -0.708 0.000 1.072 170 T HN 0.456 nan 8.240 nan 0.000 0.473 171 N N 2.541 121.176 118.700 -0.108 0.000 2.451 171 N HA 0.329 5.069 4.740 0.000 0.000 0.264 171 N C -0.436 175.041 175.510 -0.055 0.000 1.167 171 N CA -0.104 52.908 53.050 -0.063 0.000 0.898 171 N CB 0.660 39.122 38.487 -0.041 0.000 1.176 171 N HN 0.634 nan 8.380 nan 0.000 0.507 172 T N -1.590 112.920 114.554 -0.074 0.000 2.647 172 T HA 0.221 4.572 4.350 0.000 0.000 0.302 172 T C 0.342 175.020 174.700 -0.035 0.000 1.389 172 T CA -0.553 61.518 62.100 -0.048 0.000 1.037 172 T CB 0.614 69.421 68.868 -0.100 0.000 1.755 172 T HN -0.159 nan 8.240 nan 0.000 0.467 173 N N 0.574 119.220 118.700 -0.091 0.000 2.280 173 N HA 0.216 4.956 4.740 0.000 0.000 0.192 173 N C -0.486 174.840 175.510 -0.306 0.000 1.109 173 N CA 0.239 53.171 53.050 -0.196 0.000 0.855 173 N CB 0.467 38.854 38.487 -0.168 0.000 0.974 173 N HN 0.487 nan 8.380 nan 0.000 0.482 174 E N -0.597 119.403 120.200 -0.333 0.000 2.256 174 E HA 0.422 4.773 4.350 0.000 0.000 0.267 174 E C -1.117 175.204 176.600 -0.465 0.000 0.892 174 E CA -0.705 55.517 56.400 -0.297 0.000 0.775 174 E CB 1.567 31.173 29.700 -0.156 0.000 1.207 174 E HN -0.086 nan 8.360 nan 0.000 0.420 175 F N 1.206 121.061 119.950 -0.158 0.000 2.480 175 F HA 0.376 4.903 4.527 0.000 0.000 0.329 175 F C -0.106 175.587 175.800 -0.180 0.000 1.091 175 F CA -0.998 56.905 58.000 -0.161 0.000 0.972 175 F CB 1.166 40.038 39.000 -0.214 0.000 1.150 175 F HN 0.218 nan 8.300 nan 0.000 0.467 176 L N 5.586 126.821 121.223 0.020 0.000 2.387 176 L HA 0.493 4.833 4.340 0.000 0.000 0.259 176 L C -0.683 176.151 176.870 -0.059 0.000 1.050 176 L CA -0.487 54.329 54.840 -0.040 0.000 0.922 176 L CB 0.175 42.211 42.059 -0.039 0.000 1.280 176 L HN 0.588 nan 8.230 nan 0.000 0.449 177 I N -0.813 119.673 120.570 -0.139 0.000 2.440 177 I HA 0.364 4.534 4.170 0.000 0.000 0.294 177 I C -0.363 175.668 176.117 -0.143 0.000 0.995 177 I CA -0.676 60.512 61.300 -0.187 0.000 1.306 177 I CB 1.046 38.770 38.000 -0.459 0.000 1.407 177 I HN 0.277 nan 8.210 nan 0.000 0.501 178 D N 5.866 126.228 120.400 -0.063 0.000 2.365 178 D HA 0.355 4.995 4.640 0.000 0.000 0.237 178 D C 0.130 176.414 176.300 -0.026 0.000 1.190 178 D CA 0.020 54.003 54.000 -0.028 0.000 0.867 178 D CB 1.291 42.104 40.800 0.021 0.000 1.050 178 D HN 0.510 nan 8.370 nan 0.000 0.491 179 V N -0.138 119.716 119.914 -0.099 0.000 3.211 179 V HA 0.567 4.687 4.120 0.000 0.000 0.319 179 V C 0.225 176.362 176.094 0.071 0.000 1.096 179 V CA -0.971 61.239 62.300 -0.150 0.000 1.029 179 V CB 1.832 33.353 31.823 -0.502 0.000 1.137 179 V HN 0.125 nan 8.190 nan 0.000 0.453 180 D N 1.567 122.129 120.400 0.270 0.000 2.210 180 D HA 0.282 4.922 4.640 0.000 0.000 0.249 180 D C -0.117 176.293 176.300 0.182 0.000 1.078 180 D CA -0.381 53.755 54.000 0.226 0.000 0.875 180 D CB 1.309 42.251 40.800 0.236 0.000 1.175 180 D HN 0.647 nan 8.370 nan 0.000 0.440 181 K N 1.065 121.530 120.400 0.108 0.000 2.491 181 K HA 0.170 4.490 4.320 0.000 0.000 0.279 181 K C 1.040 177.688 176.600 0.081 0.000 1.026 181 K CA 0.073 56.408 56.287 0.081 0.000 1.070 181 K CB -0.351 32.183 32.500 0.055 0.000 0.887 181 K HN 0.672 nan 8.250 nan 0.000 0.481 182 G N 2.460 111.307 108.800 0.078 0.000 2.180 182 G HA2 -0.323 3.638 3.960 0.000 0.000 0.263 182 G HA3 -0.323 3.638 3.960 0.000 0.000 0.263 182 G C 0.769 175.707 174.900 0.064 0.000 0.989 182 G CA 0.598 45.737 45.100 0.064 0.000 0.692 182 G HN 0.734 nan 8.290 nan 0.000 0.526 183 E N 0.109 120.368 120.200 0.098 0.000 2.170 183 E HA -0.012 4.338 4.350 0.000 0.000 0.191 183 E C 0.841 177.462 176.600 0.035 0.000 0.981 183 E CA 0.521 56.951 56.400 0.050 0.000 0.830 183 E CB -0.076 29.643 29.700 0.031 0.000 0.775 183 E HN 0.534 nan 8.360 nan 0.000 0.470 184 N N 0.666 119.461 118.700 0.159 0.000 2.467 184 N HA -0.195 4.545 4.740 0.000 0.000 0.294 184 N C -0.971 174.553 175.510 0.023 0.000 1.361 184 N CA 0.465 53.587 53.050 0.121 0.000 0.665 184 N CB -1.050 37.461 38.487 0.040 0.000 0.939 184 N HN 0.105 nan 8.380 nan 0.000 0.520 185 Y N 0.191 120.310 120.300 -0.302 0.000 2.370 185 Y HA 0.580 5.130 4.550 0.000 0.000 0.377 185 Y C 1.414 176.737 175.900 -0.963 0.000 1.371 185 Y CA -0.846 56.930 58.100 -0.540 0.000 1.756 185 Y CB 0.638 38.788 38.460 -0.516 0.000 1.693 185 Y HN 0.431 nan 8.280 nan 0.000 0.595 186 c N 0.210 118.130 118.600 -1.134 0.000 2.898 186 c HA 0.724 5.294 4.570 0.000 0.000 0.304 186 c C -1.206 171.966 174.090 -1.530 0.000 1.237 186 c CA -1.068 54.380 56.329 -1.468 0.000 1.529 186 c CB 0.530 42.058 42.510 -1.636 0.000 2.021 186 c HN 0.495 nan 8.230 nan 0.000 0.474 187 F N 0.706 120.255 119.950 -0.669 0.000 2.620 187 F HA 0.770 5.298 4.527 0.000 0.000 0.320 187 F C 0.260 175.920 175.800 -0.233 0.000 1.069 187 F CA -0.794 56.948 58.000 -0.430 0.000 0.953 187 F CB 1.622 40.387 39.000 -0.391 0.000 1.322 187 F HN 0.429 nan 8.300 nan 0.000 0.479 188 S N 1.273 117.064 115.700 0.151 0.000 2.550 188 S HA 0.548 5.018 4.470 0.000 0.000 0.274 188 S C -1.309 173.415 174.600 0.206 0.000 1.110 188 S CA -0.714 57.616 58.200 0.216 0.000 1.013 188 S CB 0.396 63.814 63.200 0.362 0.000 1.152 188 S HN 0.836 nan 8.310 nan 0.000 0.450 189 V N 2.515 122.498 119.914 0.114 0.000 3.109 189 V HA 0.828 4.948 4.120 0.000 0.000 0.317 189 V C -0.301 175.916 176.094 0.205 0.000 1.074 189 V CA -0.406 61.941 62.300 0.077 0.000 1.033 189 V CB 1.712 33.565 31.823 0.051 0.000 1.111 189 V HN 0.887 nan 8.190 nan 0.000 0.458 190 Q N 0.630 120.564 119.800 0.223 0.000 2.320 190 Q HA 0.677 5.017 4.340 0.000 0.000 0.272 190 Q C -1.033 175.116 176.000 0.248 0.000 1.023 190 Q CA -0.640 55.316 55.803 0.255 0.000 0.855 190 Q CB 2.232 31.170 28.738 0.334 0.000 1.367 190 Q HN 1.323 nan 8.270 nan 0.000 0.406 191 A N 2.599 125.526 122.820 0.177 0.000 2.320 191 A HA 0.641 4.961 4.320 0.000 0.000 0.287 191 A C -0.832 176.691 177.584 -0.101 0.000 1.181 191 A CA -0.181 51.846 52.037 -0.017 0.000 0.831 191 A CB 0.585 19.565 19.000 -0.033 0.000 1.102 191 A HN 0.404 nan 8.150 nan 0.000 0.513 192 V N 4.082 123.877 119.914 -0.197 0.000 2.760 192 V HA 0.385 4.505 4.120 0.000 0.000 0.309 192 V C -0.745 175.199 176.094 -0.250 0.000 1.077 192 V CA -0.503 61.698 62.300 -0.164 0.000 0.910 192 V CB 1.986 33.775 31.823 -0.058 0.000 1.008 192 V HN 0.725 nan 8.190 nan 0.000 0.424 193 I N 6.313 126.739 120.570 -0.241 0.000 2.405 193 I HA 0.310 4.480 4.170 0.000 0.000 0.280 193 I C -1.362 174.684 176.117 -0.118 0.000 1.027 193 I CA -1.983 59.169 61.300 -0.246 0.000 1.161 193 I CB 1.858 39.651 38.000 -0.346 0.000 1.300 193 I HN 0.448 nan 8.210 nan 0.000 0.463 194 P HA -0.121 nan 4.420 nan 0.000 0.220 194 P C 1.268 178.560 177.300 -0.013 0.000 1.148 194 P CA 1.116 64.197 63.100 -0.032 0.000 0.803 194 P CB 0.312 32.001 31.700 -0.019 0.000 0.782 195 S N -0.841 114.857 115.700 -0.003 0.000 2.428 195 S HA -0.046 4.424 4.470 0.000 0.000 0.230 195 S C 1.347 175.957 174.600 0.017 0.000 1.014 195 S CA 0.031 58.242 58.200 0.018 0.000 0.957 195 S CB -0.840 62.387 63.200 0.045 0.000 0.784 195 S HN 0.119 nan 8.310 nan 0.000 0.499 196 R N 0.823 121.326 120.500 0.005 0.000 2.905 196 R HA 0.176 4.516 4.340 0.000 0.000 0.273 196 R C 0.737 177.039 176.300 0.004 0.000 1.033 196 R CA 0.894 56.996 56.100 0.005 0.000 1.182 196 R CB -0.112 30.178 30.300 -0.016 0.000 1.097 196 R HN 0.246 nan 8.270 nan 0.000 0.504 197 T N -0.853 113.705 114.554 0.007 0.000 2.969 197 T HA 0.135 4.485 4.350 0.000 0.000 0.250 197 T C 0.035 174.739 174.700 0.007 0.000 1.021 197 T CA -0.085 62.020 62.100 0.008 0.000 1.003 197 T CB 0.683 69.558 68.868 0.012 0.000 1.040 197 T HN 0.310 nan 8.240 nan 0.000 0.492 198 V N 1.327 121.244 119.914 0.005 0.000 2.932 198 V HA 0.557 4.677 4.120 0.000 0.000 0.307 198 V C -1.117 174.975 176.094 -0.002 0.000 1.147 198 V CA -0.692 61.611 62.300 0.005 0.000 0.951 198 V CB 1.848 33.679 31.823 0.013 0.000 1.031 198 V HN 0.447 nan 8.190 nan 0.000 0.426 199 N N 2.567 121.263 118.700 -0.006 0.000 2.815 199 N HA -0.168 4.572 4.740 0.000 0.000 0.249 199 N C 1.007 176.491 175.510 -0.043 0.000 1.114 199 N CA 1.243 54.283 53.050 -0.018 0.000 0.717 199 N CB -0.514 37.965 38.487 -0.013 0.000 1.074 199 N HN 0.793 nan 8.380 nan 0.000 0.555 200 R N 0.120 120.597 120.500 -0.037 0.000 2.075 200 R HA -0.062 4.278 4.340 0.000 0.000 0.232 200 R C 0.560 176.816 176.300 -0.073 0.000 1.126 200 R CA 1.567 57.634 56.100 -0.056 0.000 0.963 200 R CB -0.066 30.216 30.300 -0.030 0.000 0.858 200 R HN 0.389 nan 8.270 nan 0.000 0.435 201 K N 0.746 121.122 120.400 -0.039 0.000 2.385 201 K HA 0.326 4.646 4.320 0.000 0.000 0.248 201 K C -0.431 176.162 176.600 -0.011 0.000 0.955 201 K CA -0.653 55.620 56.287 -0.024 0.000 0.816 201 K CB 2.051 34.569 32.500 0.031 0.000 1.250 201 K HN -0.055 nan 8.250 nan 0.000 0.434 202 S N 0.544 116.246 115.700 0.002 0.000 2.625 202 S HA 0.221 4.691 4.470 0.000 0.000 0.262 202 S C 0.322 174.949 174.600 0.046 0.000 1.223 202 S CA -0.289 57.922 58.200 0.019 0.000 0.993 202 S CB 0.024 63.246 63.200 0.036 0.000 1.051 202 S HN 0.735 nan 8.310 nan 0.000 0.562 203 T N -0.680 113.902 114.554 0.048 0.000 2.922 203 T HA 0.392 4.742 4.350 0.000 0.000 0.285 203 T C -0.439 174.312 174.700 0.085 0.000 1.005 203 T CA -0.842 61.289 62.100 0.052 0.000 1.061 203 T CB 0.297 69.188 68.868 0.037 0.000 1.007 203 T HN 0.536 nan 8.240 nan 0.000 0.502 204 D N 1.635 122.090 120.400 0.092 0.000 2.368 204 D HA 0.209 4.849 4.640 0.000 0.000 0.240 204 D C 0.495 176.866 176.300 0.118 0.000 1.169 204 D CA 0.083 54.164 54.000 0.134 0.000 0.906 204 D CB 0.813 41.690 40.800 0.128 0.000 1.187 204 D HN 0.582 nan 8.370 nan 0.000 0.435 205 S N 0.953 116.736 115.700 0.139 0.000 2.655 205 S HA 0.361 4.831 4.470 0.000 0.000 0.265 205 S C -2.276 172.389 174.600 0.108 0.000 1.240 205 S CA -1.054 57.212 58.200 0.111 0.000 0.986 205 S CB 0.642 63.904 63.200 0.105 0.000 0.985 205 S HN 0.267 nan 8.310 nan 0.000 0.562 206 P HA 0.249 nan 4.420 nan 0.000 0.281 206 P C -0.929 176.429 177.300 0.098 0.000 1.286 206 P CA -0.346 62.806 63.100 0.087 0.000 0.772 206 P CB 0.252 31.994 31.700 0.070 0.000 0.862 207 V N 4.679 124.661 119.914 0.114 0.000 2.720 207 V HA -0.041 4.079 4.120 0.000 0.000 0.307 207 V C 0.817 176.942 176.094 0.052 0.000 1.071 207 V CA 0.672 63.028 62.300 0.093 0.000 1.199 207 V CB -0.234 31.679 31.823 0.150 0.000 0.900 207 V HN 0.512 nan 8.190 nan 0.000 0.494 208 E N 3.232 123.441 120.200 0.015 0.000 2.210 208 E HA 0.495 4.845 4.350 0.000 0.000 0.266 208 E C -1.057 175.426 176.600 -0.196 0.000 0.883 208 E CA -0.411 56.009 56.400 0.033 0.000 0.761 208 E CB 1.974 31.793 29.700 0.199 0.000 1.156 208 E HN 0.664 nan 8.360 nan 0.000 0.412 209 c N 2.169 120.652 118.600 -0.196 0.000 2.595 209 c HA 0.542 5.112 4.570 0.000 0.000 0.338 209 c C 1.026 174.976 174.090 -0.232 0.000 1.219 209 c CA -0.803 55.285 56.329 -0.403 0.000 1.811 209 c CB 0.893 43.236 42.510 -0.278 0.000 2.313 209 c HN 0.710 nan 8.230 nan 0.000 0.499 210 M N 0.000 119.439 119.600 -0.268 0.000 2.572 210 M HA 0.000 4.480 4.480 0.000 0.000 0.227 210 M CA 0.000 55.350 55.300 0.083 0.000 0.988 210 M CB 0.000 32.635 32.600 0.059 0.000 1.302 210 M HN 0.000 nan 8.290 nan 0.000 0.411