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 2ah7_1_X DATA FIRST_RESID 0 DATA SEQUENCE MDcSTNISPK QGLDKAKYFS GKWYVTHFLD KDPQVTDQYc SSFTPRESDG DATA SEQUENCE TVKEALYHYN ANKKTSFYNI GEGKLESSGL QYTAKYKTVD KKKAVLKEAD DATA SEQUENCE EKNSYTLTVL EADDSSALVH IcLREGSKDL GDLYTVLTHQ KDAEPSAKVK DATA SEQUENCE SAVTQAGLQL SQFVGTKDLG cQYDDQFTSL 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.306 176.300 0.010 0.000 1.140 0 M CA 0.000 55.305 55.300 0.009 0.000 0.988 0 M CB 0.000 32.605 32.600 0.008 0.000 1.302 1 D N 2.534 122.943 120.400 0.014 0.000 2.256 1 D HA 0.429 5.069 4.640 -0.000 0.000 0.246 1 D C -0.480 175.835 176.300 0.024 0.000 1.042 1 D CA -0.102 53.908 54.000 0.016 0.000 0.841 1 D CB 2.142 42.950 40.800 0.014 0.000 1.223 1 D HN 0.649 nan 8.370 nan 0.000 0.470 2 c N 0.954 119.571 118.600 0.028 0.000 2.700 2 c HA 0.131 4.701 4.570 -0.000 0.000 0.397 2 c C 1.127 175.242 174.090 0.042 0.000 1.301 2 c CA -0.252 56.107 56.329 0.052 0.000 2.219 2 c CB 0.021 42.571 42.510 0.067 0.000 2.699 2 c HN 0.489 nan 8.230 nan 0.000 0.669 3 S N 1.381 117.113 115.700 0.054 0.000 2.533 3 S HA 0.118 4.588 4.470 -0.000 0.000 0.282 3 S C 1.352 175.904 174.600 -0.080 0.000 1.304 3 S CA 0.054 58.249 58.200 -0.009 0.000 1.063 3 S CB 0.913 64.103 63.200 -0.016 0.000 0.881 3 S HN 0.965 nan 8.310 nan 0.000 0.493 4 T N -0.668 113.861 114.554 -0.043 0.000 3.035 4 T HA 0.019 4.369 4.350 -0.000 0.000 0.259 4 T C 0.775 175.440 174.700 -0.059 0.000 1.078 4 T CA 0.379 62.453 62.100 -0.045 0.000 1.132 4 T CB -0.278 68.579 68.868 -0.019 0.000 0.900 4 T HN 0.598 nan 8.240 nan 0.000 0.480 5 N N 1.358 120.025 118.700 -0.055 0.000 3.250 5 N HA 0.164 4.904 4.740 -0.000 0.000 0.307 5 N C -1.003 174.467 175.510 -0.066 0.000 1.355 5 N CA -0.309 52.715 53.050 -0.043 0.000 1.192 5 N CB -0.060 38.416 38.487 -0.018 0.000 1.478 5 N HN 0.249 nan 8.380 nan 0.000 0.543 6 I N 1.886 122.391 120.570 -0.108 0.000 2.382 6 I HA 0.241 4.411 4.170 -0.000 0.000 0.286 6 I C -0.160 175.904 176.117 -0.087 0.000 1.002 6 I CA -0.552 60.658 61.300 -0.151 0.000 1.135 6 I CB 0.945 38.736 38.000 -0.347 0.000 1.288 6 I HN 0.149 nan 8.210 nan 0.000 0.448 7 S N 7.303 122.971 115.700 -0.054 0.000 2.579 7 S HA 0.797 5.267 4.470 -0.000 0.000 0.272 7 S C -3.068 171.516 174.600 -0.025 0.000 1.141 7 S CA -1.324 56.856 58.200 -0.033 0.000 0.843 7 S CB 2.429 65.618 63.200 -0.019 0.000 1.122 7 S HN 0.334 nan 8.310 nan 0.000 0.468 8 P HA 0.255 nan 4.420 nan 0.000 0.274 8 P C -0.995 176.299 177.300 -0.010 0.000 1.231 8 P CA -0.492 62.594 63.100 -0.023 0.000 0.790 8 P CB 0.469 32.160 31.700 -0.015 0.000 0.951 9 K N 2.545 122.937 120.400 -0.013 0.000 2.379 9 K HA 0.063 4.383 4.320 -0.000 0.000 0.284 9 K C 0.171 176.778 176.600 0.010 0.000 1.044 9 K CA -0.320 55.966 56.287 -0.001 0.000 0.974 9 K CB 0.253 32.752 32.500 -0.002 0.000 0.962 9 K HN 0.324 nan 8.250 nan 0.000 0.474 10 Q N 2.107 121.916 119.800 0.015 0.000 2.327 10 Q HA 0.169 4.509 4.340 -0.000 0.000 0.254 10 Q C 0.840 176.856 176.000 0.028 0.000 0.952 10 Q CA 0.860 56.677 55.803 0.024 0.000 0.884 10 Q CB 1.500 30.251 28.738 0.021 0.000 1.224 10 Q HN 1.051 nan 8.270 nan 0.000 0.422 11 G N 1.406 110.228 108.800 0.037 0.000 2.194 11 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.236 11 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.236 11 G C 0.115 175.044 174.900 0.050 0.000 0.987 11 G CA -0.292 44.832 45.100 0.040 0.000 0.635 11 G HN 0.458 nan 8.290 nan 0.000 0.520 12 L N 1.520 122.774 121.223 0.051 0.000 2.499 12 L HA 0.260 4.600 4.340 -0.000 0.000 0.273 12 L C 0.400 177.326 176.870 0.094 0.000 1.195 12 L CA -0.243 54.636 54.840 0.065 0.000 0.882 12 L CB 0.514 42.603 42.059 0.049 0.000 1.133 12 L HN 0.157 nan 8.230 nan 0.000 0.483 13 D N 3.479 123.944 120.400 0.109 0.000 2.325 13 D HA 0.016 4.656 4.640 -0.000 0.000 0.251 13 D C 0.982 177.395 176.300 0.188 0.000 1.196 13 D CA -0.273 53.806 54.000 0.132 0.000 0.866 13 D CB 1.140 42.009 40.800 0.115 0.000 1.101 13 D HN 0.498 nan 8.370 nan 0.000 0.476 14 K N 3.146 123.686 120.400 0.234 0.000 2.365 14 K HA -0.040 4.280 4.320 -0.000 0.000 0.199 14 K C 1.395 178.233 176.600 0.397 0.000 1.045 14 K CA 0.692 57.200 56.287 0.369 0.000 0.962 14 K CB 0.047 32.848 32.500 0.502 0.000 0.759 14 K HN 0.240 nan 8.250 nan 0.000 0.469 15 A N 2.164 125.141 122.820 0.262 0.000 2.019 15 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 15 A C 1.848 179.548 177.584 0.194 0.000 1.164 15 A CA 1.336 53.498 52.037 0.209 0.000 0.644 15 A CB -0.281 18.799 19.000 0.133 0.000 0.805 15 A HN 0.370 nan 8.150 nan 0.000 0.449 16 K N -2.223 118.305 120.400 0.213 0.000 2.228 16 K HA -0.050 4.270 4.320 -0.000 0.000 0.202 16 K C 1.836 178.650 176.600 0.357 0.000 1.051 16 K CA 1.295 57.727 56.287 0.241 0.000 0.960 16 K CB -0.189 32.447 32.500 0.227 0.000 0.743 16 K HN 0.625 nan 8.250 nan 0.000 0.458 17 Y N 0.103 120.522 120.300 0.197 0.000 2.262 17 Y HA 0.040 4.590 4.550 -0.000 0.000 0.295 17 Y C 0.340 176.303 175.900 0.104 0.000 1.121 17 Y CA 0.614 58.809 58.100 0.157 0.000 1.144 17 Y CB 0.270 38.614 38.460 -0.194 0.000 1.043 17 Y HN -0.191 nan 8.280 nan 0.000 0.528 18 F N 2.052 122.096 119.950 0.158 0.000 2.640 18 F HA 0.314 4.841 4.527 -0.000 0.000 0.354 18 F C 0.139 175.903 175.800 -0.061 0.000 1.213 18 F CA -0.076 57.927 58.000 0.005 0.000 1.314 18 F CB -0.320 38.737 39.000 0.094 0.000 1.679 18 F HN -0.033 nan 8.300 nan 0.000 0.622 19 S N -0.349 115.305 115.700 -0.076 0.000 2.537 19 S HA 0.772 5.242 4.470 -0.000 0.000 0.271 19 S C -0.006 174.317 174.600 -0.461 0.000 1.148 19 S CA -0.345 57.740 58.200 -0.190 0.000 0.868 19 S CB 1.418 64.540 63.200 -0.131 0.000 1.115 19 S HN 1.080 nan 8.310 nan 0.000 0.461 20 G N 2.837 111.367 108.800 -0.451 0.000 2.582 20 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.288 20 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.288 20 G C -0.398 174.201 174.900 -0.503 0.000 1.247 20 G CA 0.701 45.472 45.100 -0.548 0.000 0.972 20 G HN 1.633 nan 8.290 nan 0.000 0.557 21 K N -1.461 118.639 120.400 -0.500 0.000 2.443 21 K HA 0.668 4.988 4.320 -0.000 0.000 0.251 21 K C -1.520 174.728 176.600 -0.587 0.000 0.972 21 K CA -1.219 54.749 56.287 -0.531 0.000 0.833 21 K CB 1.852 34.105 32.500 -0.413 0.000 1.317 21 K HN 0.571 nan 8.250 nan 0.000 0.441 22 W N 0.964 121.960 121.300 -0.508 0.000 2.573 22 W HA 0.408 5.068 4.660 -0.000 0.000 0.326 22 W C -1.050 175.177 176.519 -0.487 0.000 1.049 22 W CA -0.778 56.291 57.345 -0.460 0.000 1.220 22 W CB 1.369 30.425 29.460 -0.673 0.000 1.373 22 W HN 0.416 nan 8.180 nan 0.000 0.507 23 Y N 1.645 122.018 120.300 0.123 0.000 2.352 23 Y HA 0.457 5.007 4.550 -0.000 0.000 0.339 23 Y C 0.196 176.191 175.900 0.158 0.000 0.992 23 Y CA -1.364 56.757 58.100 0.036 0.000 1.100 23 Y CB 1.114 39.469 38.460 -0.175 0.000 1.192 23 Y HN -0.037 nan 8.280 nan 0.000 0.458 24 V N 3.188 123.307 119.914 0.343 0.000 2.439 24 V HA -0.003 4.117 4.120 -0.000 0.000 0.271 24 V C 0.936 177.199 176.094 0.282 0.000 1.040 24 V CA 0.426 62.910 62.300 0.307 0.000 1.002 24 V CB 0.553 32.549 31.823 0.289 0.000 1.000 24 V HN 1.086 nan 8.190 nan 0.000 0.477 25 T N 1.337 116.021 114.554 0.217 0.000 3.014 25 T HA 0.069 4.419 4.350 -0.000 0.000 0.263 25 T C 0.456 174.998 174.700 -0.263 0.000 1.078 25 T CA 0.606 62.722 62.100 0.026 0.000 1.135 25 T CB -0.055 68.849 68.868 0.059 0.000 0.895 25 T HN 0.700 nan 8.240 nan 0.000 0.480 26 H N 0.271 119.482 119.070 0.235 0.000 2.954 26 H HA 0.555 5.111 4.556 -0.000 0.000 0.361 26 H C -1.363 174.272 175.328 0.511 0.000 1.122 26 H CA -1.313 54.894 56.048 0.266 0.000 1.217 26 H CB 1.439 31.266 29.762 0.109 0.000 1.776 26 H HN 0.364 nan 8.280 nan 0.000 0.533 27 F N 1.200 121.432 119.950 0.470 0.000 2.588 27 F HA 0.678 5.205 4.527 -0.000 0.000 0.310 27 F C -1.993 173.806 175.800 -0.002 0.000 1.082 27 F CA -1.389 56.784 58.000 0.288 0.000 0.929 27 F CB 1.319 40.409 39.000 0.150 0.000 1.254 27 F HN 0.369 nan 8.300 nan 0.000 0.455 28 L N 3.596 124.738 121.223 -0.134 0.000 2.377 28 L HA 0.488 4.828 4.340 -0.000 0.000 0.270 28 L C -1.467 175.395 176.870 -0.013 0.000 0.991 28 L CA -0.158 54.425 54.840 -0.427 0.000 0.851 28 L CB 0.871 42.217 42.059 -1.189 0.000 1.218 28 L HN 0.801 nan 8.230 nan 0.000 0.420 29 D N 3.492 123.952 120.400 0.100 0.000 2.256 29 D HA 0.203 4.843 4.640 -0.000 0.000 0.240 29 D C 0.473 176.809 176.300 0.060 0.000 1.062 29 D CA -0.197 53.875 54.000 0.120 0.000 0.832 29 D CB 1.996 42.925 40.800 0.216 0.000 1.135 29 D HN 0.615 nan 8.370 nan 0.000 0.484 30 K N 2.197 122.624 120.400 0.045 0.000 2.044 30 K HA -0.076 4.244 4.320 -0.000 0.000 0.204 30 K C -0.113 176.506 176.600 0.032 0.000 1.049 30 K CA 0.760 57.072 56.287 0.041 0.000 0.945 30 K CB 0.323 32.854 32.500 0.051 0.000 0.724 30 K HN 0.337 nan 8.250 nan 0.000 0.440 31 D N 0.610 121.027 120.400 0.028 0.000 2.668 31 D HA 0.183 4.823 4.640 -0.000 0.000 0.247 31 D C -2.778 173.535 176.300 0.022 0.000 1.268 31 D CA -1.730 52.284 54.000 0.023 0.000 0.842 31 D CB 1.165 41.975 40.800 0.017 0.000 1.399 31 D HN 0.001 nan 8.370 nan 0.000 0.530 32 P HA 0.095 nan 4.420 nan 0.000 0.267 32 P C 0.449 177.763 177.300 0.025 0.000 1.209 32 P CA -0.046 63.076 63.100 0.037 0.000 0.763 32 P CB 1.394 33.136 31.700 0.070 0.000 0.816 33 Q N 1.517 121.324 119.800 0.012 0.000 2.311 33 Q HA 0.023 4.363 4.340 -0.000 0.000 0.203 33 Q C 0.873 176.880 176.000 0.013 0.000 0.954 33 Q CA 0.701 56.508 55.803 0.006 0.000 0.885 33 Q CB -0.213 28.520 28.738 -0.008 0.000 0.963 33 Q HN 0.540 nan 8.270 nan 0.000 0.471 34 V N -4.269 115.662 119.914 0.029 0.000 3.019 34 V HA 0.502 4.622 4.120 -0.000 0.000 0.317 34 V C 0.574 176.698 176.094 0.050 0.000 1.094 34 V CA -0.414 61.910 62.300 0.039 0.000 1.000 34 V CB 1.721 33.582 31.823 0.063 0.000 1.060 34 V HN -0.107 nan 8.190 nan 0.000 0.443 35 T N -0.132 114.442 114.554 0.034 0.000 3.044 35 T HA 0.155 4.505 4.350 -0.000 0.000 0.250 35 T C 0.454 175.168 174.700 0.022 0.000 1.081 35 T CA 0.073 62.192 62.100 0.032 0.000 1.040 35 T CB -0.520 68.358 68.868 0.017 0.000 0.962 35 T HN 0.900 nan 8.240 nan 0.000 0.506 36 D N 2.706 123.100 120.400 -0.010 0.000 2.449 36 D HA 0.099 4.739 4.640 -0.000 0.000 0.236 36 D C 0.218 176.474 176.300 -0.072 0.000 1.149 36 D CA 0.637 54.573 54.000 -0.107 0.000 0.878 36 D CB 0.561 41.217 40.800 -0.239 0.000 1.198 36 D HN 0.462 nan 8.370 nan 0.000 0.446 37 Q N 0.811 120.544 119.800 -0.113 0.000 2.245 37 Q HA 0.447 4.787 4.340 -0.000 0.000 0.256 37 Q C -0.904 174.993 176.000 -0.173 0.000 0.942 37 Q CA -0.637 55.190 55.803 0.040 0.000 0.896 37 Q CB 1.463 30.298 28.738 0.162 0.000 1.272 37 Q HN 0.415 nan 8.270 nan 0.000 0.442 38 Y N -0.299 119.952 120.300 -0.082 0.000 2.549 38 Y HA 0.440 4.990 4.550 -0.000 0.000 0.339 38 Y C -0.224 175.633 175.900 -0.073 0.000 1.053 38 Y CA -0.743 57.279 58.100 -0.130 0.000 1.105 38 Y CB 1.542 39.897 38.460 -0.176 0.000 1.258 38 Y HN 0.613 nan 8.280 nan 0.000 0.478 39 c N 0.791 119.501 118.600 0.183 0.000 2.399 39 c HA 0.827 5.397 4.570 -0.000 0.000 0.348 39 c C -0.019 174.144 174.090 0.123 0.000 1.183 39 c CA -0.728 55.721 56.329 0.200 0.000 2.023 39 c CB 1.305 43.924 42.510 0.181 0.000 2.361 39 c HN 0.761 nan 8.230 nan 0.000 0.521 40 S N 0.610 116.446 115.700 0.226 0.000 2.537 40 S HA 0.771 5.241 4.470 -0.000 0.000 0.270 40 S C -1.211 173.609 174.600 0.367 0.000 1.142 40 S CA -0.210 58.059 58.200 0.115 0.000 0.870 40 S CB 1.718 64.737 63.200 -0.301 0.000 1.112 40 S HN 0.983 nan 8.310 nan 0.000 0.466 41 S N 2.284 118.205 115.700 0.369 0.000 2.541 41 S HA 0.927 5.397 4.470 -0.000 0.000 0.271 41 S C -1.639 173.156 174.600 0.325 0.000 1.133 41 S CA -0.634 57.673 58.200 0.178 0.000 0.876 41 S CB 0.931 64.027 63.200 -0.173 0.000 1.105 41 S HN 1.153 nan 8.310 nan 0.000 0.470 42 F N -0.195 119.760 119.950 0.007 0.000 2.741 42 F HA 0.771 5.298 4.527 0.000 0.000 0.313 42 F C -1.120 174.715 175.800 0.059 0.000 1.153 42 F CA -0.705 57.352 58.000 0.095 0.000 0.931 42 F CB 1.419 40.504 39.000 0.143 0.000 1.335 42 F HN 0.338 nan 8.300 nan 0.000 0.460 43 T N 3.152 117.767 114.554 0.101 0.000 3.038 43 T HA 0.427 4.777 4.350 -0.000 0.000 0.344 43 T C -3.101 171.663 174.700 0.106 0.000 1.054 43 T CA -1.004 61.055 62.100 -0.068 0.000 1.092 43 T CB 1.390 70.209 68.868 -0.083 0.000 1.031 43 T HN 0.500 nan 8.240 nan 0.000 0.482 44 P HA 0.579 nan 4.420 nan 0.000 0.294 44 P C -0.866 176.635 177.300 0.334 0.000 1.294 44 P CA -0.865 62.442 63.100 0.346 0.000 0.827 44 P CB 1.312 33.301 31.700 0.481 0.000 0.992 45 R N 1.747 122.400 120.500 0.254 0.000 2.795 45 R HA 0.567 4.907 4.340 -0.000 0.000 0.275 45 R C -0.318 175.838 176.300 -0.239 0.000 0.981 45 R CA -0.666 55.468 56.100 0.057 0.000 0.917 45 R CB 2.240 32.539 30.300 -0.003 0.000 1.202 45 R HN 0.548 nan 8.270 nan 0.000 0.469 46 E N 0.836 120.753 120.200 -0.472 0.000 2.314 46 E HA 0.410 4.760 4.350 -0.000 0.000 0.272 46 E C -1.587 174.815 176.600 -0.330 0.000 0.884 46 E CA -0.263 55.751 56.400 -0.644 0.000 0.753 46 E CB 2.264 31.149 29.700 -1.358 0.000 1.213 46 E HN 0.420 nan 8.360 nan 0.000 0.432 47 S N 3.534 119.091 115.700 -0.239 0.000 2.689 47 S HA 0.331 4.801 4.470 -0.000 0.000 0.274 47 S C -1.230 173.304 174.600 -0.111 0.000 1.176 47 S CA -0.380 57.736 58.200 -0.140 0.000 1.014 47 S CB 0.356 63.496 63.200 -0.101 0.000 1.071 47 S HN 0.591 nan 8.310 nan 0.000 0.478 48 D N 3.300 123.649 120.400 -0.086 0.000 2.800 48 D HA -0.156 4.484 4.640 -0.000 0.000 0.232 48 D C 0.978 177.244 176.300 -0.057 0.000 1.137 48 D CA 2.173 56.139 54.000 -0.057 0.000 0.718 48 D CB -1.485 39.289 40.800 -0.043 0.000 1.084 48 D HN 1.536 nan 8.370 nan 0.000 0.432 49 G N -1.613 107.140 108.800 -0.078 0.000 2.179 49 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.260 49 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.260 49 G C 0.421 175.270 174.900 -0.086 0.000 0.977 49 G CA 0.628 45.689 45.100 -0.065 0.000 0.641 49 G HN 0.543 nan 8.290 nan 0.000 0.533 50 T N 0.781 115.264 114.554 -0.118 0.000 2.771 50 T HA 0.575 4.925 4.350 -0.000 0.000 0.281 50 T C 0.164 174.748 174.700 -0.193 0.000 0.982 50 T CA -0.356 61.673 62.100 -0.118 0.000 0.978 50 T CB 2.405 71.226 68.868 -0.077 0.000 0.930 50 T HN 0.401 nan 8.240 nan 0.000 0.447 51 V N 3.891 123.674 119.914 -0.217 0.000 2.472 51 V HA 0.604 4.724 4.120 -0.000 0.000 0.290 51 V C 0.024 176.049 176.094 -0.114 0.000 1.037 51 V CA -0.745 61.390 62.300 -0.276 0.000 0.908 51 V CB 1.682 33.175 31.823 -0.550 0.000 0.985 51 V HN 0.682 nan 8.190 nan 0.000 0.454 52 K N 3.742 124.119 120.400 -0.039 0.000 2.443 52 K HA 0.590 4.910 4.320 -0.000 0.000 0.252 52 K C -0.990 175.692 176.600 0.137 0.000 0.933 52 K CA -0.468 55.850 56.287 0.052 0.000 0.792 52 K CB 1.635 34.149 32.500 0.023 0.000 1.185 52 K HN 0.916 nan 8.250 nan 0.000 0.425 53 E N 2.625 122.959 120.200 0.223 0.000 2.290 53 E HA 0.563 4.913 4.350 -0.000 0.000 0.274 53 E C -1.360 175.422 176.600 0.302 0.000 0.889 53 E CA -1.298 55.288 56.400 0.310 0.000 0.760 53 E CB 1.761 31.764 29.700 0.504 0.000 1.206 53 E HN 0.492 nan 8.360 nan 0.000 0.419 54 A N 3.572 126.534 122.820 0.236 0.000 2.362 54 A HA 0.454 4.774 4.320 -0.000 0.000 0.276 54 A C -0.771 177.087 177.584 0.456 0.000 1.153 54 A CA -0.532 51.651 52.037 0.243 0.000 0.813 54 A CB 0.330 19.261 19.000 -0.114 0.000 1.081 54 A HN 0.502 nan 8.150 nan 0.000 0.507 55 L N 3.101 124.671 121.223 0.578 0.000 2.346 55 L HA 0.665 5.005 4.340 -0.000 0.000 0.276 55 L C -1.125 176.030 176.870 0.475 0.000 1.006 55 L CA -0.596 54.515 54.840 0.453 0.000 0.817 55 L CB 1.554 43.755 42.059 0.238 0.000 1.272 55 L HN 0.637 nan 8.230 nan 0.000 0.421 56 Y N 3.477 123.867 120.300 0.150 0.000 2.376 56 Y HA 0.629 5.179 4.550 0.000 0.000 0.340 56 Y C -1.276 174.446 175.900 -0.297 0.000 0.965 56 Y CA -0.445 57.601 58.100 -0.090 0.000 1.078 56 Y CB 1.209 39.718 38.460 0.082 0.000 1.193 56 Y HN 0.768 nan 8.280 nan 0.000 0.452 57 H N 4.719 123.046 119.070 -1.239 0.000 2.529 57 H HA 0.321 4.877 4.556 0.000 0.000 0.348 57 H C -1.903 172.762 175.328 -1.106 0.000 1.079 57 H CA -0.652 54.710 56.048 -1.144 0.000 1.198 57 H CB 1.466 30.164 29.762 -1.773 0.000 1.521 57 H HN 0.646 nan 8.280 nan 0.000 0.514 58 Y N 3.082 123.061 120.300 -0.534 0.000 2.328 58 Y HA 0.249 4.799 4.550 0.000 0.000 0.333 58 Y C -0.491 175.311 175.900 -0.164 0.000 0.958 58 Y CA -1.064 56.828 58.100 -0.347 0.000 1.167 58 Y CB 0.831 39.141 38.460 -0.249 0.000 1.151 58 Y HN 0.615 nan 8.280 nan 0.000 0.470 59 N N 4.843 123.098 118.700 -0.743 0.000 2.399 59 N HA 0.100 4.840 4.740 -0.000 0.000 0.259 59 N C 0.576 175.480 175.510 -1.011 0.000 1.160 59 N CA 0.729 53.142 53.050 -1.062 0.000 0.946 59 N CB 1.354 39.397 38.487 -0.741 0.000 1.156 59 N HN 0.923 nan 8.380 nan 0.000 0.489 60 A N 4.327 126.729 122.820 -0.696 0.000 2.015 60 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 60 A C 1.799 179.216 177.584 -0.278 0.000 1.163 60 A CA 1.138 52.947 52.037 -0.380 0.000 0.646 60 A CB -0.183 18.774 19.000 -0.072 0.000 0.806 60 A HN 0.716 nan 8.150 nan 0.000 0.448 61 N N -0.033 118.484 118.700 -0.305 0.000 2.109 61 N HA -0.065 4.675 4.740 -0.000 0.000 0.188 61 N C 1.533 176.928 175.510 -0.192 0.000 1.034 61 N CA 1.367 54.297 53.050 -0.200 0.000 0.846 61 N CB -0.067 38.312 38.487 -0.179 0.000 1.010 61 N HN 0.227 nan 8.380 nan 0.000 0.425 62 K N 0.722 120.969 120.400 -0.255 0.000 2.314 62 K HA 0.143 4.463 4.320 -0.000 0.000 0.198 62 K C -0.108 176.372 176.600 -0.199 0.000 1.045 62 K CA 0.312 56.484 56.287 -0.192 0.000 0.988 62 K CB 0.285 32.683 32.500 -0.170 0.000 0.783 62 K HN 0.184 nan 8.250 nan 0.000 0.484 63 K N 1.229 121.414 120.400 -0.358 0.000 3.218 63 K HA -0.123 4.197 4.320 -0.000 0.000 0.276 63 K C -0.227 176.271 176.600 -0.170 0.000 1.173 63 K CA 0.859 56.962 56.287 -0.308 0.000 0.812 63 K CB -2.267 30.222 32.500 -0.019 0.000 1.275 63 K HN 0.501 nan 8.250 nan 0.000 0.504 64 T N -2.625 111.758 114.554 -0.285 0.000 2.940 64 T HA 0.764 5.114 4.350 -0.000 0.000 0.288 64 T C -0.107 174.518 174.700 -0.125 0.000 1.045 64 T CA -0.601 61.443 62.100 -0.093 0.000 1.018 64 T CB 2.289 71.130 68.868 -0.045 0.000 1.151 64 T HN 0.107 nan 8.240 nan 0.000 0.529 65 S N 0.366 116.041 115.700 -0.042 0.000 2.564 65 S HA 0.801 5.271 4.470 -0.000 0.000 0.274 65 S C -1.177 173.222 174.600 -0.334 0.000 1.124 65 S CA -1.053 56.986 58.200 -0.269 0.000 0.869 65 S CB 1.181 64.138 63.200 -0.405 0.000 1.105 65 S HN 0.972 nan 8.310 nan 0.000 0.472 66 F N -0.785 118.784 119.950 -0.634 0.000 2.611 66 F HA 0.922 5.449 4.527 0.000 0.000 0.324 66 F C -1.809 173.511 175.800 -0.801 0.000 1.061 66 F CA -1.455 56.207 58.000 -0.563 0.000 0.954 66 F CB 0.814 39.660 39.000 -0.257 0.000 1.301 66 F HN 0.555 nan 8.300 nan 0.000 0.482 67 Y N 0.313 120.667 120.300 0.090 0.000 2.492 67 Y HA 0.616 5.166 4.550 -0.000 0.000 0.346 67 Y C -0.943 175.066 175.900 0.182 0.000 0.997 67 Y CA -0.970 57.079 58.100 -0.086 0.000 1.025 67 Y CB 2.304 40.520 38.460 -0.407 0.000 1.263 67 Y HN 0.731 nan 8.280 nan 0.000 0.454 68 N N 1.327 120.280 118.700 0.422 0.000 2.732 68 N HA 0.671 5.411 4.740 -0.000 0.000 0.259 68 N C -2.070 173.723 175.510 0.472 0.000 1.402 68 N CA -0.773 52.525 53.050 0.413 0.000 0.829 68 N CB 2.204 40.882 38.487 0.319 0.000 1.495 68 N HN 0.324 nan 8.380 nan 0.000 0.511 69 I N 0.847 121.658 120.570 0.401 0.000 2.478 69 I HA 0.473 4.643 4.170 -0.000 0.000 0.287 69 I C 0.189 176.520 176.117 0.356 0.000 1.042 69 I CA -0.488 61.019 61.300 0.345 0.000 1.067 69 I CB 0.960 39.115 38.000 0.257 0.000 1.233 69 I HN 0.586 nan 8.210 nan 0.000 0.431 70 G N 4.326 113.357 108.800 0.385 0.000 2.389 70 G HA2 0.588 4.548 3.960 -0.000 0.000 0.317 70 G HA3 0.588 4.548 3.960 -0.000 0.000 0.317 70 G C -0.851 174.195 174.900 0.243 0.000 1.137 70 G CA -0.274 45.071 45.100 0.409 0.000 0.870 70 G HN 0.660 nan 8.290 nan 0.000 0.496 71 E N 0.512 120.801 120.200 0.148 0.000 2.291 71 E HA 0.593 4.943 4.350 -0.000 0.000 0.276 71 E C -0.364 176.252 176.600 0.027 0.000 0.896 71 E CA -0.755 55.688 56.400 0.071 0.000 0.774 71 E CB 1.755 31.490 29.700 0.058 0.000 1.227 71 E HN 0.809 nan 8.360 nan 0.000 0.413 72 G N 2.787 111.587 108.800 -0.000 0.000 2.684 72 G HA2 0.388 4.348 3.960 -0.000 0.000 0.290 72 G HA3 0.388 4.348 3.960 -0.000 0.000 0.290 72 G C -1.418 173.476 174.900 -0.009 0.000 1.425 72 G CA -0.717 44.393 45.100 0.016 0.000 0.822 72 G HN 0.242 nan 8.290 nan 0.000 0.482 73 K N 0.688 121.106 120.400 0.031 0.000 2.159 73 K HA 0.412 4.732 4.320 -0.000 0.000 0.266 73 K C 0.101 176.754 176.600 0.089 0.000 0.975 73 K CA -0.632 55.672 56.287 0.027 0.000 0.865 73 K CB 2.285 34.800 32.500 0.024 0.000 1.087 73 K HN 0.357 nan 8.250 nan 0.000 0.446 74 L N 2.941 124.208 121.223 0.073 0.000 2.490 74 L HA -0.005 4.335 4.340 -0.000 0.000 0.274 74 L C 1.215 178.152 176.870 0.112 0.000 1.201 74 L CA 0.319 55.243 54.840 0.140 0.000 0.869 74 L CB 0.244 42.371 42.059 0.113 0.000 1.123 74 L HN 0.374 nan 8.230 nan 0.000 0.484 75 E N 1.049 121.325 120.200 0.126 0.000 2.369 75 E HA 0.042 4.392 4.350 -0.000 0.000 0.255 75 E C 0.966 177.607 176.600 0.068 0.000 1.172 75 E CA 0.128 56.576 56.400 0.081 0.000 0.932 75 E CB 1.079 30.821 29.700 0.069 0.000 1.040 75 E HN 0.652 nan 8.360 nan 0.000 0.454 76 S N -0.634 115.095 115.700 0.049 0.000 2.555 76 S HA -0.120 4.351 4.470 -0.000 0.000 0.230 76 S C 1.666 176.291 174.600 0.042 0.000 0.978 76 S CA 0.968 59.193 58.200 0.042 0.000 0.934 76 S CB -0.187 63.031 63.200 0.030 0.000 0.766 76 S HN 0.434 nan 8.310 nan 0.000 0.533 77 S N 0.728 116.455 115.700 0.044 0.000 2.428 77 S HA 0.464 4.934 4.470 -0.000 0.000 0.230 77 S C 1.334 175.961 174.600 0.045 0.000 1.014 77 S CA 0.505 58.728 58.200 0.037 0.000 0.957 77 S CB -0.638 62.579 63.200 0.029 0.000 0.784 77 S HN 1.293 nan 8.310 nan 0.000 0.499 78 G N 1.018 109.857 108.800 0.066 0.000 2.217 78 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.173 78 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.173 78 G C -1.035 173.935 174.900 0.117 0.000 1.324 78 G CA -0.509 44.640 45.100 0.081 0.000 1.225 78 G HN 0.368 nan 8.290 nan 0.000 0.494 79 L N 2.118 123.401 121.223 0.099 0.000 2.376 79 L HA 0.454 4.794 4.340 -0.000 0.000 0.250 79 L C 0.459 177.366 176.870 0.062 0.000 1.335 79 L CA 0.363 55.273 54.840 0.117 0.000 1.214 79 L CB -0.068 41.986 42.059 -0.009 0.000 1.395 79 L HN 0.577 nan 8.230 nan 0.000 0.424 80 Q N 2.887 122.778 119.800 0.153 0.000 2.309 80 Q HA 0.462 4.802 4.340 -0.000 0.000 0.273 80 Q C -1.829 174.306 176.000 0.225 0.000 1.040 80 Q CA -0.750 55.096 55.803 0.071 0.000 0.834 80 Q CB 2.377 31.130 28.738 0.024 0.000 1.345 80 Q HN 0.360 nan 8.270 nan 0.000 0.414 81 Y N -1.370 118.966 120.300 0.060 0.000 2.519 81 Y HA 0.569 5.119 4.550 -0.000 0.000 0.336 81 Y C -1.177 174.720 175.900 -0.005 0.000 1.089 81 Y CA -1.013 57.116 58.100 0.049 0.000 1.025 81 Y CB 1.661 40.182 38.460 0.102 0.000 1.318 81 Y HN 0.311 nan 8.280 nan 0.000 0.452 82 T N 3.165 117.785 114.554 0.110 0.000 2.733 82 T HA 0.726 5.076 4.350 -0.000 0.000 0.294 82 T C -0.201 174.483 174.700 -0.026 0.000 0.956 82 T CA -0.280 61.816 62.100 -0.006 0.000 0.987 82 T CB 0.569 69.436 68.868 -0.003 0.000 0.920 82 T HN 0.879 nan 8.240 nan 0.000 0.470 83 A N 4.387 127.060 122.820 -0.244 0.000 2.317 83 A HA 0.665 4.985 4.320 -0.000 0.000 0.327 83 A C 0.264 177.722 177.584 -0.210 0.000 1.178 83 A CA -0.989 50.869 52.037 -0.297 0.000 0.817 83 A CB 0.735 19.410 19.000 -0.542 0.000 1.189 83 A HN 0.827 nan 8.150 nan 0.000 0.489 84 K N 0.861 121.236 120.400 -0.042 0.000 2.090 84 K HA 0.682 5.002 4.320 -0.000 0.000 0.249 84 K C -1.232 175.453 176.600 0.142 0.000 0.995 84 K CA -0.389 55.897 56.287 -0.001 0.000 0.914 84 K CB 0.912 33.376 32.500 -0.059 0.000 1.057 84 K HN 0.811 nan 8.250 nan 0.000 0.462 85 Y N -2.125 118.230 120.300 0.091 0.000 2.442 85 Y HA 0.421 4.971 4.550 0.000 0.000 0.330 85 Y C -1.169 174.808 175.900 0.128 0.000 1.100 85 Y CA -1.328 56.868 58.100 0.160 0.000 1.034 85 Y CB 1.309 39.943 38.460 0.290 0.000 1.285 85 Y HN 0.430 nan 8.280 nan 0.000 0.440 86 K N 2.100 122.660 120.400 0.267 0.000 2.237 86 K HA 0.468 4.788 4.320 -0.000 0.000 0.270 86 K C -0.567 176.210 176.600 0.294 0.000 1.015 86 K CA -0.531 55.877 56.287 0.202 0.000 0.949 86 K CB 1.015 33.623 32.500 0.179 0.000 0.976 86 K HN 0.761 nan 8.250 nan 0.000 0.472 87 T N 1.803 116.487 114.554 0.217 0.000 2.795 87 T HA 0.401 4.751 4.350 -0.000 0.000 0.282 87 T C -0.384 174.435 174.700 0.198 0.000 0.980 87 T CA -0.792 61.441 62.100 0.222 0.000 1.012 87 T CB 0.970 69.929 68.868 0.152 0.000 0.936 87 T HN 0.454 nan 8.240 nan 0.000 0.457 88 V N 0.550 120.610 119.914 0.243 0.000 3.130 88 V HA 0.839 4.959 4.120 -0.000 0.000 0.310 88 V C -0.797 175.408 176.094 0.184 0.000 1.158 88 V CA -1.323 61.104 62.300 0.213 0.000 1.029 88 V CB 2.200 34.185 31.823 0.270 0.000 1.057 88 V HN 0.799 nan 8.190 nan 0.000 0.436 89 D N 1.205 121.655 120.400 0.083 0.000 2.506 89 D HA 0.243 4.883 4.640 -0.000 0.000 0.272 89 D C 1.036 177.109 176.300 -0.379 0.000 1.214 89 D CA -0.114 53.865 54.000 -0.036 0.000 1.067 89 D CB 0.870 41.673 40.800 0.005 0.000 1.117 89 D HN 0.830 nan 8.370 nan 0.000 0.578 90 K N -0.637 119.395 120.400 -0.613 0.000 2.360 90 K HA -0.096 4.224 4.320 -0.000 0.000 0.201 90 K C 0.766 177.261 176.600 -0.174 0.000 1.046 90 K CA 0.652 56.416 56.287 -0.872 0.000 0.945 90 K CB -0.097 32.109 32.500 -0.490 0.000 0.750 90 K HN 0.057 nan 8.250 nan 0.000 0.464 91 K N 1.326 121.689 120.400 -0.062 0.000 2.417 91 K HA 0.097 4.417 4.320 -0.000 0.000 0.196 91 K C -0.144 176.497 176.600 0.068 0.000 1.023 91 K CA 0.157 56.460 56.287 0.028 0.000 1.122 91 K CB 0.238 32.746 32.500 0.013 0.000 0.850 91 K HN 0.266 nan 8.250 nan 0.000 0.521 92 K N -0.740 119.739 120.400 0.132 0.000 3.341 92 K HA -0.182 4.138 4.320 -0.000 0.000 0.305 92 K C -0.046 176.617 176.600 0.105 0.000 1.270 92 K CA 0.698 57.085 56.287 0.166 0.000 0.897 92 K CB -2.048 30.517 32.500 0.108 0.000 1.264 92 K HN 0.296 nan 8.250 nan 0.000 0.468 93 A N 1.069 123.934 122.820 0.075 0.000 2.488 93 A HA 0.353 4.673 4.320 -0.000 0.000 0.249 93 A C 0.648 178.280 177.584 0.080 0.000 1.083 93 A CA -0.228 51.846 52.037 0.062 0.000 0.768 93 A CB 0.520 19.547 19.000 0.044 0.000 1.017 93 A HN 0.121 nan 8.150 nan 0.000 0.496 94 V N 4.924 124.881 119.914 0.073 0.000 2.470 94 V HA 0.066 4.186 4.120 -0.000 0.000 0.276 94 V C 1.138 177.271 176.094 0.066 0.000 1.040 94 V CA 0.305 62.653 62.300 0.080 0.000 1.008 94 V CB 0.421 32.284 31.823 0.067 0.000 0.990 94 V HN 0.884 nan 8.190 nan 0.000 0.477 95 L N 3.328 124.597 121.223 0.076 0.000 2.276 95 L HA 0.315 4.655 4.340 -0.000 0.000 0.194 95 L C 1.145 178.042 176.870 0.045 0.000 1.099 95 L CA 0.663 55.538 54.840 0.058 0.000 0.800 95 L CB 0.047 42.146 42.059 0.067 0.000 0.994 95 L HN 0.446 nan 8.230 nan 0.000 0.475 96 K N 0.807 121.238 120.400 0.052 0.000 2.376 96 K HA 0.221 4.541 4.320 -0.000 0.000 0.257 96 K C -0.750 175.867 176.600 0.028 0.000 0.939 96 K CA -0.563 55.741 56.287 0.029 0.000 0.809 96 K CB 1.617 34.129 32.500 0.020 0.000 1.121 96 K HN -0.090 nan 8.250 nan 0.000 0.425 97 E N 1.220 121.425 120.200 0.007 0.000 2.390 97 E HA 0.084 4.434 4.350 -0.000 0.000 0.261 97 E C -0.410 176.167 176.600 -0.038 0.000 1.076 97 E CA -0.128 56.272 56.400 -0.001 0.000 0.905 97 E CB 1.028 30.723 29.700 -0.007 0.000 0.984 97 E HN 0.662 nan 8.360 nan 0.000 0.427 98 A N 2.921 125.717 122.820 -0.041 0.000 2.454 98 A HA 0.158 4.478 4.320 -0.000 0.000 0.260 98 A C 0.145 177.667 177.584 -0.103 0.000 1.106 98 A CA -0.352 51.624 52.037 -0.102 0.000 0.780 98 A CB -0.070 18.901 19.000 -0.050 0.000 1.044 98 A HN 0.565 nan 8.150 nan 0.000 0.498 99 D N 1.071 121.379 120.400 -0.152 0.000 2.627 99 D HA 0.312 4.952 4.640 -0.000 0.000 0.259 99 D C 0.405 176.648 176.300 -0.095 0.000 1.164 99 D CA -0.389 53.547 54.000 -0.106 0.000 1.087 99 D CB 0.404 41.143 40.800 -0.100 0.000 1.217 99 D HN 0.265 nan 8.370 nan 0.000 0.630 100 E N -1.377 118.782 120.200 -0.068 0.000 2.452 100 E HA 0.012 4.362 4.350 -0.000 0.000 0.197 100 E C 1.198 177.770 176.600 -0.047 0.000 1.022 100 E CA 0.388 56.758 56.400 -0.050 0.000 0.890 100 E CB 0.269 29.948 29.700 -0.034 0.000 0.918 100 E HN 0.680 nan 8.360 nan 0.000 0.496 101 K N -0.699 119.668 120.400 -0.056 0.000 2.367 101 K HA 0.156 4.476 4.320 -0.000 0.000 0.195 101 K C 0.449 177.028 176.600 -0.034 0.000 1.060 101 K CA -0.093 56.171 56.287 -0.038 0.000 1.022 101 K CB 0.498 32.979 32.500 -0.031 0.000 0.894 101 K HN -0.194 nan 8.250 nan 0.000 0.540 102 N N 2.234 120.889 118.700 -0.075 0.000 2.422 102 N HA 0.115 4.855 4.740 -0.000 0.000 0.266 102 N C -1.018 174.484 175.510 -0.013 0.000 1.007 102 N CA 0.008 53.029 53.050 -0.048 0.000 0.941 102 N CB 1.838 40.218 38.487 -0.179 0.000 1.115 102 N HN 0.385 nan 8.380 nan 0.000 0.492 103 S N 1.044 116.841 115.700 0.160 0.000 2.638 103 S HA 0.684 5.154 4.470 -0.000 0.000 0.274 103 S C -1.349 173.429 174.600 0.296 0.000 1.157 103 S CA -0.888 57.430 58.200 0.198 0.000 0.826 103 S CB 1.503 64.729 63.200 0.043 0.000 1.139 103 S HN 0.495 nan 8.310 nan 0.000 0.474 104 Y N -1.369 119.026 120.300 0.159 0.000 2.477 104 Y HA 0.803 5.353 4.550 -0.000 0.000 0.347 104 Y C -0.808 175.092 175.900 -0.001 0.000 0.981 104 Y CA -0.954 57.164 58.100 0.029 0.000 1.033 104 Y CB 1.423 39.850 38.460 -0.055 0.000 1.245 104 Y HN 0.597 nan 8.280 nan 0.000 0.455 105 T N 5.658 120.251 114.554 0.066 0.000 2.756 105 T HA 0.453 4.803 4.350 -0.000 0.000 0.290 105 T C -0.944 173.717 174.700 -0.065 0.000 0.985 105 T CA -0.465 61.617 62.100 -0.031 0.000 0.955 105 T CB 0.607 69.469 68.868 -0.011 0.000 0.930 105 T HN 0.770 nan 8.240 nan 0.000 0.451 106 L N 3.768 124.843 121.223 -0.247 0.000 2.322 106 L HA 0.660 5.000 4.340 -0.000 0.000 0.281 106 L C -0.585 176.052 176.870 -0.387 0.000 1.014 106 L CA -0.278 54.346 54.840 -0.360 0.000 0.815 106 L CB 1.406 43.144 42.059 -0.535 0.000 1.247 106 L HN 0.556 nan 8.230 nan 0.000 0.421 107 T N 3.900 118.326 114.554 -0.213 0.000 2.841 107 T HA 0.378 4.728 4.350 -0.000 0.000 0.285 107 T C -0.562 174.038 174.700 -0.167 0.000 0.991 107 T CA -0.391 61.618 62.100 -0.152 0.000 0.966 107 T CB 1.681 70.516 68.868 -0.055 0.000 0.962 107 T HN 0.269 nan 8.240 nan 0.000 0.438 108 V N 5.381 125.158 119.914 -0.228 0.000 2.408 108 V HA 0.221 4.341 4.120 -0.000 0.000 0.267 108 V C 1.109 177.126 176.094 -0.128 0.000 1.047 108 V CA -0.198 61.940 62.300 -0.270 0.000 0.937 108 V CB 0.532 32.054 31.823 -0.502 0.000 0.999 108 V HN 0.858 nan 8.190 nan 0.000 0.472 109 L N 2.416 123.597 121.223 -0.070 0.000 2.354 109 L HA 0.341 4.681 4.340 -0.000 0.000 0.212 109 L C 0.761 177.619 176.870 -0.020 0.000 1.091 109 L CA 0.635 55.466 54.840 -0.015 0.000 0.828 109 L CB 0.222 42.313 42.059 0.053 0.000 0.973 109 L HN 0.655 nan 8.230 nan 0.000 0.461 110 E N -0.375 119.800 120.200 -0.040 0.000 2.388 110 E HA 0.697 5.047 4.350 -0.000 0.000 0.280 110 E C -1.834 174.745 176.600 -0.034 0.000 1.019 110 E CA -0.376 56.008 56.400 -0.026 0.000 0.806 110 E CB 2.123 31.811 29.700 -0.019 0.000 1.246 110 E HN 0.033 nan 8.360 nan 0.000 0.443 111 A N 2.858 125.688 122.820 0.017 0.000 2.532 111 A HA 0.675 4.995 4.320 -0.000 0.000 0.296 111 A C -1.606 176.052 177.584 0.123 0.000 1.058 111 A CA -0.371 51.711 52.037 0.075 0.000 0.729 111 A CB 0.961 20.052 19.000 0.151 0.000 1.285 111 A HN 0.666 nan 8.150 nan 0.000 0.396 112 D N 0.040 120.537 120.400 0.162 0.000 2.904 112 D HA 0.388 5.028 4.640 -0.000 0.000 0.290 112 D C -0.174 176.255 176.300 0.216 0.000 1.180 112 D CA -0.287 53.805 54.000 0.154 0.000 1.065 112 D CB 0.116 40.975 40.800 0.099 0.000 1.386 112 D HN 0.123 nan 8.370 nan 0.000 0.599 113 D N -1.061 119.440 120.400 0.168 0.000 2.264 113 D HA -0.064 4.576 4.640 -0.000 0.000 0.208 113 D C 1.361 177.812 176.300 0.251 0.000 0.966 113 D CA 1.726 55.832 54.000 0.177 0.000 0.864 113 D CB 0.095 40.959 40.800 0.105 0.000 0.933 113 D HN 0.408 nan 8.370 nan 0.000 0.499 114 S N -1.826 114.015 115.700 0.234 0.000 2.549 114 S HA 0.235 4.705 4.470 -0.000 0.000 0.225 114 S C 0.702 175.435 174.600 0.222 0.000 1.039 114 S CA -0.361 57.984 58.200 0.243 0.000 0.942 114 S CB 1.047 64.336 63.200 0.148 0.000 0.881 114 S HN -0.076 nan 8.310 nan 0.000 0.503 115 S N 0.099 115.951 115.700 0.253 0.000 2.607 115 S HA 0.897 5.367 4.470 -0.000 0.000 0.273 115 S C -1.038 173.531 174.600 -0.053 0.000 1.148 115 S CA -0.372 57.913 58.200 0.141 0.000 0.833 115 S CB 1.807 65.046 63.200 0.064 0.000 1.130 115 S HN 0.910 nan 8.310 nan 0.000 0.470 116 A N 0.689 123.314 122.820 -0.326 0.000 2.609 116 A HA 0.863 5.183 4.320 -0.000 0.000 0.291 116 A C -2.229 175.221 177.584 -0.223 0.000 1.096 116 A CA -0.594 51.222 52.037 -0.368 0.000 0.684 116 A CB 1.378 19.934 19.000 -0.741 0.000 1.282 116 A HN 0.801 nan 8.150 nan 0.000 0.412 117 L N 1.329 122.474 121.223 -0.130 0.000 2.381 117 L HA 0.826 5.165 4.340 -0.000 0.000 0.274 117 L C -0.731 176.129 176.870 -0.017 0.000 0.988 117 L CA -0.481 54.344 54.840 -0.026 0.000 0.824 117 L CB 1.884 43.955 42.059 0.020 0.000 1.263 117 L HN 1.395 nan 8.230 nan 0.000 0.410 118 V N 1.431 121.367 119.914 0.036 0.000 2.962 118 V HA 0.649 4.769 4.120 -0.000 0.000 0.313 118 V C -1.332 174.800 176.094 0.062 0.000 1.099 118 V CA -0.538 61.761 62.300 -0.001 0.000 0.971 118 V CB 1.821 33.608 31.823 -0.060 0.000 1.028 118 V HN 0.986 nan 8.190 nan 0.000 0.430 119 H N 3.309 122.301 119.070 -0.129 0.000 2.495 119 H HA 0.728 5.284 4.556 -0.000 0.000 0.348 119 H C -1.747 173.431 175.328 -0.250 0.000 1.113 119 H CA -0.812 55.064 56.048 -0.287 0.000 1.195 119 H CB 1.970 31.490 29.762 -0.402 0.000 1.521 119 H HN 0.769 nan 8.280 nan 0.000 0.509 120 I N 4.703 124.747 120.570 -0.878 0.000 2.447 120 I HA 0.138 4.308 4.170 -0.000 0.000 0.287 120 I C -0.473 175.281 176.117 -0.604 0.000 1.023 120 I CA -0.612 60.358 61.300 -0.550 0.000 1.083 120 I CB 1.696 39.465 38.000 -0.385 0.000 1.245 120 I HN 0.476 nan 8.210 nan 0.000 0.434 121 c N 7.889 126.324 118.600 -0.275 0.000 2.271 121 c HA 0.635 5.205 4.570 -0.000 0.000 0.323 121 c C -0.520 173.555 174.090 -0.024 0.000 1.245 121 c CA -0.603 55.654 56.329 -0.120 0.000 1.548 121 c CB 0.182 42.705 42.510 0.020 0.000 2.214 121 c HN 0.689 nan 8.230 nan 0.000 0.477 122 L N 7.572 128.773 121.223 -0.036 0.000 2.276 122 L HA 0.636 4.976 4.340 -0.000 0.000 0.286 122 L C 0.014 176.906 176.870 0.037 0.000 1.061 122 L CA 0.579 55.432 54.840 0.022 0.000 0.807 122 L CB 0.343 42.376 42.059 -0.043 0.000 1.177 122 L HN 0.717 nan 8.230 nan 0.000 0.429 123 R N 3.807 124.354 120.500 0.080 0.000 2.750 123 R HA 0.544 4.884 4.340 -0.000 0.000 0.281 123 R C -1.172 175.168 176.300 0.067 0.000 0.972 123 R CA -0.827 55.306 56.100 0.056 0.000 0.912 123 R CB 2.264 32.591 30.300 0.045 0.000 1.187 123 R HN 0.570 nan 8.270 nan 0.000 0.464 124 E N 1.134 121.356 120.200 0.038 0.000 2.244 124 E HA 0.334 4.684 4.350 -0.000 0.000 0.260 124 E C 0.156 176.762 176.600 0.010 0.000 0.884 124 E CA -0.057 56.358 56.400 0.026 0.000 0.777 124 E CB 1.339 31.051 29.700 0.021 0.000 1.197 124 E HN 0.765 nan 8.360 nan 0.000 0.416 125 G N 3.175 111.978 108.800 0.004 0.000 2.622 125 G HA2 -0.425 3.535 3.960 -0.000 0.000 0.307 125 G HA3 -0.425 3.535 3.960 -0.000 0.000 0.307 125 G C 0.884 175.785 174.900 0.003 0.000 1.226 125 G CA 0.635 45.734 45.100 -0.001 0.000 0.997 125 G HN 0.942 nan 8.290 nan 0.000 0.551 126 S N 0.115 115.816 115.700 0.001 0.000 2.607 126 S HA 0.230 4.700 4.470 -0.000 0.000 0.224 126 S C 0.853 175.456 174.600 0.004 0.000 0.969 126 S CA 1.680 59.882 58.200 0.002 0.000 0.927 126 S CB 0.180 63.380 63.200 0.000 0.000 0.772 126 S HN 0.729 nan 8.310 nan 0.000 0.533 127 K N 1.749 122.152 120.400 0.005 0.000 2.235 127 K HA 0.232 4.552 4.320 -0.000 0.000 0.266 127 K C -1.533 175.073 176.600 0.009 0.000 0.980 127 K CA -0.585 55.705 56.287 0.005 0.000 0.849 127 K CB 0.733 33.235 32.500 0.002 0.000 1.098 127 K HN 0.032 nan 8.250 nan 0.000 0.445 128 D N 4.763 125.168 120.400 0.008 0.000 2.371 128 D HA 0.053 4.693 4.640 -0.000 0.000 0.256 128 D C 0.927 177.228 176.300 0.002 0.000 1.193 128 D CA 0.144 54.149 54.000 0.008 0.000 0.881 128 D CB 1.044 41.850 40.800 0.010 0.000 1.143 128 D HN 0.464 nan 8.370 nan 0.000 0.473 129 L N 1.084 122.306 121.223 -0.002 0.000 2.470 129 L HA 0.279 4.619 4.340 -0.000 0.000 0.219 129 L C 1.132 177.985 176.870 -0.029 0.000 1.071 129 L CA 0.196 55.029 54.840 -0.013 0.000 0.850 129 L CB 0.488 42.541 42.059 -0.011 0.000 1.040 129 L HN 0.372 nan 8.230 nan 0.000 0.475 130 G N -0.529 108.246 108.800 -0.041 0.000 2.753 130 G HA2 0.397 4.357 3.960 -0.000 0.000 0.297 130 G HA3 0.397 4.357 3.960 -0.000 0.000 0.297 130 G C -2.232 172.612 174.900 -0.093 0.000 1.430 130 G CA -0.226 44.833 45.100 -0.068 0.000 1.040 130 G HN -0.089 nan 8.290 nan 0.000 0.530 131 D N 0.597 120.942 120.400 -0.091 0.000 2.549 131 D HA 0.600 5.240 4.640 -0.000 0.000 0.251 131 D C -1.047 175.150 176.300 -0.173 0.000 1.153 131 D CA -0.377 53.539 54.000 -0.140 0.000 0.861 131 D CB 1.687 42.481 40.800 -0.009 0.000 1.207 131 D HN 0.282 nan 8.370 nan 0.000 0.543 132 L N 4.436 125.438 121.223 -0.369 0.000 2.436 132 L HA 0.525 4.865 4.340 -0.000 0.000 0.268 132 L C -1.899 174.779 176.870 -0.320 0.000 0.974 132 L CA -0.638 54.065 54.840 -0.229 0.000 0.826 132 L CB 1.465 43.399 42.059 -0.209 0.000 1.291 132 L HN 0.421 nan 8.230 nan 0.000 0.406 133 Y N 1.700 121.975 120.300 -0.042 0.000 2.360 133 Y HA 0.701 5.251 4.550 0.000 0.000 0.337 133 Y C 0.277 176.293 175.900 0.194 0.000 1.039 133 Y CA -0.494 57.657 58.100 0.085 0.000 1.109 133 Y CB 2.242 40.783 38.460 0.135 0.000 1.201 133 Y HN 0.598 nan 8.280 nan 0.000 0.458 134 T N -0.337 114.438 114.554 0.368 0.000 2.879 134 T HA 0.597 4.947 4.350 -0.000 0.000 0.290 134 T C -1.031 173.844 174.700 0.292 0.000 0.993 134 T CA -0.867 61.448 62.100 0.357 0.000 0.975 134 T CB 0.791 69.782 68.868 0.206 0.000 0.981 134 T HN 0.298 nan 8.240 nan 0.000 0.439 135 V N 4.841 124.941 119.914 0.310 0.000 2.488 135 V HA 0.388 4.508 4.120 -0.000 0.000 0.277 135 V C 0.121 176.303 176.094 0.148 0.000 1.046 135 V CA -0.460 61.931 62.300 0.152 0.000 0.986 135 V CB 0.429 32.312 31.823 0.100 0.000 0.989 135 V HN 0.776 nan 8.190 nan 0.000 0.475 136 L N 5.235 126.466 121.223 0.013 0.000 2.346 136 L HA 0.832 5.172 4.340 -0.000 0.000 0.274 136 L C 0.174 177.112 176.870 0.114 0.000 1.007 136 L CA -0.389 54.459 54.840 0.014 0.000 0.818 136 L CB 2.277 44.100 42.059 -0.394 0.000 1.284 136 L HN 0.780 nan 8.230 nan 0.000 0.424 137 T N -4.119 110.626 114.554 0.319 0.000 2.883 137 T HA 0.374 4.724 4.350 -0.000 0.000 0.296 137 T C 0.352 175.257 174.700 0.342 0.000 1.117 137 T CA -0.721 61.561 62.100 0.302 0.000 1.006 137 T CB 1.622 70.591 68.868 0.168 0.000 1.191 137 T HN 0.480 nan 8.240 nan 0.000 0.508 138 H N 0.204 119.406 119.070 0.221 0.000 2.548 138 H HA 0.274 4.830 4.556 -0.000 0.000 0.268 138 H C 0.067 175.448 175.328 0.089 0.000 0.975 138 H CA 0.580 56.623 56.048 -0.007 0.000 1.195 138 H CB 0.461 30.095 29.762 -0.213 0.000 1.397 138 H HN 0.532 nan 8.280 nan 0.000 0.572 139 Q N 0.259 120.112 119.800 0.089 0.000 2.397 139 Q HA 0.250 4.590 4.340 -0.000 0.000 0.275 139 Q C -0.289 175.373 176.000 -0.562 0.000 1.090 139 Q CA -0.713 54.927 55.803 -0.272 0.000 0.809 139 Q CB 2.466 31.106 28.738 -0.163 0.000 1.362 139 Q HN -0.006 nan 8.270 nan 0.000 0.431 140 K N 1.846 121.574 120.400 -1.121 0.000 2.491 140 K HA -0.133 4.187 4.320 -0.000 0.000 0.279 140 K C -0.658 175.765 176.600 -0.294 0.000 1.026 140 K CA 0.618 56.437 56.287 -0.780 0.000 1.070 140 K CB 0.142 32.248 32.500 -0.657 0.000 0.887 140 K HN 0.627 nan 8.250 nan 0.000 0.481 141 D N 0.389 120.703 120.400 -0.142 0.000 3.039 141 D HA -0.222 4.418 4.640 -0.000 0.000 0.222 141 D C -0.282 175.991 176.300 -0.044 0.000 1.179 141 D CA 1.380 55.344 54.000 -0.060 0.000 0.880 141 D CB -1.422 39.351 40.800 -0.045 0.000 1.115 141 D HN 0.692 nan 8.370 nan 0.000 0.416 142 A N 0.369 123.159 122.820 -0.050 0.000 2.445 142 A HA 0.256 4.576 4.320 -0.000 0.000 0.242 142 A C 0.818 178.421 177.584 0.031 0.000 1.075 142 A CA 0.054 52.087 52.037 -0.007 0.000 0.777 142 A CB 0.571 19.575 19.000 0.007 0.000 1.013 142 A HN 0.009 nan 8.150 nan 0.000 0.493 143 E N 1.873 122.094 120.200 0.035 0.000 2.313 143 E HA 0.309 4.659 4.350 -0.000 0.000 0.276 143 E C -2.292 174.342 176.600 0.057 0.000 1.031 143 E CA -1.673 54.758 56.400 0.050 0.000 0.857 143 E CB 0.069 29.788 29.700 0.033 0.000 1.040 143 E HN 0.394 nan 8.360 nan 0.000 0.408 144 P HA -0.021 nan 4.420 nan 0.000 0.269 144 P C -0.146 177.163 177.300 0.014 0.000 1.215 144 P CA -0.202 62.923 63.100 0.042 0.000 0.780 144 P CB 0.438 32.145 31.700 0.012 0.000 0.898 145 S N 0.772 116.482 115.700 0.017 0.000 2.584 145 S HA 0.300 4.770 4.470 -0.000 0.000 0.270 145 S C 1.494 176.086 174.600 -0.014 0.000 1.346 145 S CA -0.048 58.159 58.200 0.011 0.000 1.018 145 S CB 0.509 63.725 63.200 0.027 0.000 0.899 145 S HN 0.533 nan 8.310 nan 0.000 0.542 146 A N 1.943 124.756 122.820 -0.012 0.000 1.908 146 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 146 A C 2.172 179.740 177.584 -0.026 0.000 1.181 146 A CA 1.954 53.977 52.037 -0.023 0.000 0.627 146 A CB -0.982 18.009 19.000 -0.015 0.000 0.818 146 A HN 0.964 nan 8.150 nan 0.000 0.445 147 K N -0.460 119.933 120.400 -0.012 0.000 2.063 147 K HA -0.128 4.192 4.320 -0.000 0.000 0.208 147 K C 1.783 178.368 176.600 -0.025 0.000 1.048 147 K CA 1.777 58.058 56.287 -0.011 0.000 0.928 147 K CB -0.265 32.239 32.500 0.006 0.000 0.713 147 K HN 0.263 nan 8.250 nan 0.000 0.442 148 V N 1.436 121.331 119.914 -0.030 0.000 2.453 148 V HA -0.201 3.919 4.120 -0.000 0.000 0.247 148 V C 2.051 178.089 176.094 -0.093 0.000 1.048 148 V CA 1.690 63.958 62.300 -0.054 0.000 1.049 148 V CB -0.345 31.448 31.823 -0.050 0.000 0.672 148 V HN 0.333 nan 8.190 nan 0.000 0.457 149 K N -0.151 120.187 120.400 -0.104 0.000 2.097 149 K HA -0.161 4.159 4.320 -0.000 0.000 0.206 149 K C 2.522 179.052 176.600 -0.117 0.000 1.049 149 K CA 1.584 57.783 56.287 -0.146 0.000 0.933 149 K CB -0.377 32.044 32.500 -0.132 0.000 0.717 149 K HN 0.321 nan 8.250 nan 0.000 0.442 150 S N 0.617 116.270 115.700 -0.077 0.000 2.359 150 S HA -0.199 4.271 4.470 -0.000 0.000 0.224 150 S C 2.061 176.627 174.600 -0.057 0.000 1.035 150 S CA 1.405 59.570 58.200 -0.059 0.000 1.018 150 S CB -0.246 62.931 63.200 -0.039 0.000 0.876 150 S HN 0.440 nan 8.310 nan 0.000 0.448 151 A N 0.628 123.417 122.820 -0.052 0.000 1.940 151 A HA -0.058 4.262 4.320 -0.000 0.000 0.219 151 A C 2.273 179.826 177.584 -0.051 0.000 1.176 151 A CA 1.746 53.759 52.037 -0.040 0.000 0.631 151 A CB -0.941 18.043 19.000 -0.027 0.000 0.814 151 A HN 0.420 nan 8.150 nan 0.000 0.446 152 V N -0.377 119.482 119.914 -0.093 0.000 2.255 152 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 152 V C 2.748 178.787 176.094 -0.093 0.000 1.051 152 V CA 2.604 64.831 62.300 -0.120 0.000 1.018 152 V CB -1.353 30.311 31.823 -0.266 0.000 0.641 152 V HN 0.606 nan 8.190 nan 0.000 0.445 153 T N -1.206 113.295 114.554 -0.089 0.000 2.746 153 T HA -0.243 4.107 4.350 -0.000 0.000 0.267 153 T C 1.959 176.630 174.700 -0.048 0.000 1.039 153 T CA 1.489 63.549 62.100 -0.066 0.000 1.142 153 T CB -0.271 68.560 68.868 -0.063 0.000 0.866 153 T HN 0.340 nan 8.240 nan 0.000 0.444 154 Q N 0.756 120.531 119.800 -0.042 0.000 2.226 154 Q HA 0.141 4.481 4.340 -0.000 0.000 0.204 154 Q C 2.150 178.135 176.000 -0.025 0.000 0.975 154 Q CA 1.104 56.890 55.803 -0.029 0.000 0.866 154 Q CB -0.428 28.297 28.738 -0.021 0.000 0.915 154 Q HN 0.561 nan 8.270 nan 0.000 0.440 155 A N -1.206 121.594 122.820 -0.035 0.000 2.238 155 A HA 0.371 4.691 4.320 -0.000 0.000 0.208 155 A C 1.386 178.935 177.584 -0.060 0.000 1.177 155 A CA 0.772 52.788 52.037 -0.035 0.000 0.804 155 A CB -0.447 18.521 19.000 -0.053 0.000 0.823 155 A HN 0.422 nan 8.150 nan 0.000 0.482 156 G N -1.427 107.341 108.800 -0.053 0.000 2.136 156 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.242 156 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.242 156 G C -0.020 174.846 174.900 -0.058 0.000 0.989 156 G CA 0.412 45.484 45.100 -0.047 0.000 0.682 156 G HN 0.466 nan 8.290 nan 0.000 0.522 157 L N -0.920 120.262 121.223 -0.068 0.000 2.304 157 L HA 0.685 5.025 4.340 -0.000 0.000 0.268 157 L C 0.486 177.361 176.870 0.008 0.000 1.010 157 L CA -1.088 53.733 54.840 -0.033 0.000 0.813 157 L CB 1.471 43.516 42.059 -0.023 0.000 1.315 157 L HN 0.085 nan 8.230 nan 0.000 0.445 158 Q N 0.832 120.670 119.800 0.063 0.000 2.348 158 Q HA 0.188 4.528 4.340 -0.000 0.000 0.265 158 Q C 0.444 176.495 176.000 0.084 0.000 0.998 158 Q CA -0.597 55.228 55.803 0.037 0.000 0.831 158 Q CB 2.423 31.177 28.738 0.027 0.000 1.251 158 Q HN 0.445 nan 8.270 nan 0.000 0.456 159 L N 2.981 124.136 121.223 -0.114 0.000 2.081 159 L HA -0.245 4.095 4.340 -0.000 0.000 0.212 159 L C 2.066 178.879 176.870 -0.094 0.000 1.080 159 L CA 2.571 57.204 54.840 -0.344 0.000 0.754 159 L CB -0.503 41.270 42.059 -0.476 0.000 0.893 159 L HN 0.765 nan 8.230 nan 0.000 0.433 160 S N -1.699 113.988 115.700 -0.022 0.000 2.442 160 S HA -0.235 4.235 4.470 -0.000 0.000 0.236 160 S C 1.762 176.411 174.600 0.082 0.000 1.007 160 S CA 1.147 59.361 58.200 0.023 0.000 0.965 160 S CB -0.628 62.575 63.200 0.004 0.000 0.773 160 S HN 0.712 nan 8.310 nan 0.000 0.504 161 Q N -0.269 119.612 119.800 0.135 0.000 2.378 161 Q HA 0.200 4.540 4.340 -0.000 0.000 0.205 161 Q C -0.441 175.630 176.000 0.119 0.000 0.954 161 Q CA 0.133 56.001 55.803 0.108 0.000 0.901 161 Q CB -0.072 28.708 28.738 0.069 0.000 0.981 161 Q HN 0.535 nan 8.270 nan 0.000 0.483 162 F N 0.490 120.406 119.950 -0.057 0.000 2.496 162 F HA 0.026 4.553 4.527 0.000 0.000 0.344 162 F C 0.561 176.272 175.800 -0.149 0.000 1.155 162 F CA -0.746 57.209 58.000 -0.076 0.000 1.302 162 F CB 0.388 39.391 39.000 0.005 0.000 1.159 162 F HN -0.299 nan 8.300 nan 0.000 0.595 163 V N 2.350 122.113 119.914 -0.253 0.000 2.432 163 V HA 0.378 4.498 4.120 -0.000 0.000 0.271 163 V C 0.647 176.594 176.094 -0.244 0.000 1.046 163 V CA -0.704 61.356 62.300 -0.400 0.000 0.945 163 V CB 0.643 31.919 31.823 -0.912 0.000 0.992 163 V HN 0.869 nan 8.190 nan 0.000 0.471 164 G N 2.718 111.475 108.800 -0.072 0.000 2.370 164 G HA2 0.373 4.333 3.960 -0.000 0.000 0.272 164 G HA3 0.373 4.333 3.960 -0.000 0.000 0.272 164 G C 0.958 175.811 174.900 -0.079 0.000 1.208 164 G CA 0.347 45.364 45.100 -0.138 0.000 0.856 164 G HN 0.858 nan 8.290 nan 0.000 0.500 165 T N -0.064 114.466 114.554 -0.039 0.000 3.067 165 T HA -0.001 4.349 4.350 -0.000 0.000 0.257 165 T C 1.921 176.669 174.700 0.080 0.000 1.105 165 T CA 0.766 62.935 62.100 0.115 0.000 1.104 165 T CB -0.011 68.998 68.868 0.235 0.000 0.925 165 T HN 0.532 nan 8.240 nan 0.000 0.498 166 K N 1.365 121.773 120.400 0.014 0.000 2.074 166 K HA -0.205 4.115 4.320 -0.000 0.000 0.209 166 K C 1.154 177.775 176.600 0.035 0.000 1.048 166 K CA 2.001 58.303 56.287 0.025 0.000 0.926 166 K CB -0.313 32.184 32.500 -0.005 0.000 0.713 166 K HN 0.197 nan 8.250 nan 0.000 0.444 167 D N 0.443 120.860 120.400 0.028 0.000 2.363 167 D HA -0.028 4.612 4.640 -0.000 0.000 0.226 167 D C 1.363 177.690 176.300 0.045 0.000 1.020 167 D CA 0.488 54.506 54.000 0.031 0.000 0.892 167 D CB 0.181 40.993 40.800 0.021 0.000 0.900 167 D HN 0.292 nan 8.370 nan 0.000 0.531 168 L N -0.770 120.494 121.223 0.069 0.000 2.558 168 L HA 0.164 4.504 4.340 -0.000 0.000 0.225 168 L C 1.261 178.188 176.870 0.095 0.000 1.128 168 L CA 0.305 55.197 54.840 0.087 0.000 0.868 168 L CB -0.167 41.972 42.059 0.132 0.000 1.006 168 L HN 0.074 nan 8.230 nan 0.000 0.454 169 G N 0.339 109.183 108.800 0.073 0.000 2.225 169 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.264 169 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.264 169 G C 0.287 175.209 174.900 0.037 0.000 1.060 169 G CA -0.090 45.045 45.100 0.059 0.000 0.833 169 G HN 0.322 nan 8.290 nan 0.000 0.498 170 c N 0.294 118.892 118.600 -0.004 0.000 2.597 170 c HA 0.377 4.947 4.570 -0.000 0.000 0.412 170 c C 0.902 174.656 174.090 -0.561 0.000 1.348 170 c CA 0.090 56.269 56.329 -0.250 0.000 1.769 170 c CB 0.114 42.497 42.510 -0.212 0.000 2.641 170 c HN 0.637 nan 8.230 nan 0.000 0.612 171 Q N 1.302 120.388 119.800 -1.191 0.000 2.337 171 Q HA 0.545 4.885 4.340 -0.000 0.000 0.266 171 Q C -1.405 174.090 176.000 -0.842 0.000 1.023 171 Q CA -0.401 54.873 55.803 -0.882 0.000 0.829 171 Q CB 1.984 30.235 28.738 -0.812 0.000 1.306 171 Q HN 0.713 nan 8.270 nan 0.000 0.449 172 Y N -0.008 120.192 120.300 -0.166 0.000 2.587 172 Y HA 0.291 4.841 4.550 0.000 0.000 0.337 172 Y C -0.130 175.569 175.900 -0.335 0.000 1.065 172 Y CA -1.036 56.901 58.100 -0.273 0.000 1.126 172 Y CB 1.432 39.856 38.460 -0.059 0.000 1.279 172 Y HN 0.490 nan 8.280 nan 0.000 0.489 173 D N 0.871 120.988 120.400 -0.473 0.000 2.462 173 D HA 0.164 4.804 4.640 -0.000 0.000 0.249 173 D C -0.318 175.960 176.300 -0.037 0.000 1.117 173 D CA -0.211 53.705 54.000 -0.139 0.000 0.900 173 D CB 0.516 41.323 40.800 0.013 0.000 1.039 173 D HN 0.531 nan 8.370 nan 0.000 0.516 174 D N 2.217 122.631 120.400 0.023 0.000 2.312 174 D HA -0.100 4.540 4.640 -0.000 0.000 0.211 174 D C 1.418 177.736 176.300 0.030 0.000 0.964 174 D CA 0.700 54.717 54.000 0.028 0.000 0.877 174 D CB 0.591 41.420 40.800 0.048 0.000 0.924 174 D HN 0.451 nan 8.370 nan 0.000 0.515 175 Q N -0.173 119.663 119.800 0.060 0.000 2.046 175 Q HA -0.060 4.280 4.340 -0.000 0.000 0.200 175 Q C 1.872 177.915 176.000 0.072 0.000 0.975 175 Q CA 0.656 56.492 55.803 0.055 0.000 0.836 175 Q CB -0.543 28.237 28.738 0.070 0.000 0.896 175 Q HN 0.312 nan 8.270 nan 0.000 0.428 176 F N 1.280 121.242 119.950 0.019 0.000 2.095 176 F HA -0.211 4.316 4.527 -0.000 0.000 0.298 176 F C 1.985 177.817 175.800 0.053 0.000 1.104 176 F CA 1.887 59.920 58.000 0.056 0.000 1.232 176 F CB -0.514 38.595 39.000 0.181 0.000 0.987 176 F HN 0.177 nan 8.300 nan 0.000 0.475 177 T N -2.185 112.377 114.554 0.014 0.000 3.118 177 T HA 0.066 4.416 4.350 -0.000 0.000 0.260 177 T C 0.978 175.589 174.700 -0.149 0.000 1.139 177 T CA 0.406 62.448 62.100 -0.097 0.000 1.085 177 T CB -0.713 68.137 68.868 -0.030 0.000 0.934 177 T HN 0.103 nan 8.240 nan 0.000 0.518 178 S N 2.356 117.981 115.700 -0.126 0.000 2.505 178 S HA 0.551 5.021 4.470 -0.000 0.000 0.276 178 S C -0.426 174.096 174.600 -0.130 0.000 1.274 178 S CA -0.657 57.476 58.200 -0.112 0.000 1.053 178 S CB 0.014 63.169 63.200 -0.074 0.000 0.919 178 S HN 0.425 nan 8.310 nan 0.000 0.490 179 L N 0.000 121.153 121.223 -0.116 0.000 2.949 179 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 179 L CA 0.000 54.775 54.840 -0.108 0.000 0.813 179 L CB 0.000 41.996 42.059 -0.105 0.000 0.961 179 L HN 0.000 nan 8.230 nan 0.000 0.502