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 1oa7_1_A DATA FIRST_RESID 1 DATA SEQUENCE ANGQSTRYWD ccKPScGWRG KGPVNQPVYS cDANFQRIHD FDAVSGcEGG DATA SEQUENCE PAFScADHSP WAINDNLSYG FAATALSGQT EESWccAcYA LTFTSGPVAG DATA SEQUENCE KTMVVQSTST GGDLGSNHFD LNIPGGGVGL FDGcTPQFGG LPGARYGGIS DATA SEQUENCE SRQEcDSFPE PLKPGcQWRF DWFQNADNPS FTFERVQcPE ELVARTGcRR DATA SEQUENCE HDDGGFAV 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.421 177.584 -0.271 0.000 1.274 1 A CA 0.000 51.780 52.037 -0.428 0.000 0.836 1 A CB 0.000 18.488 19.000 -0.853 0.000 0.831 2 N N -0.063 118.602 118.700 -0.059 0.000 2.314 2 N HA 0.742 5.484 4.740 0.003 0.000 0.304 2 N C -0.125 175.461 175.510 0.127 0.000 1.073 2 N CA 0.247 53.315 53.050 0.029 0.000 0.822 2 N CB 2.215 40.685 38.487 -0.028 0.000 1.280 2 N HN 1.237 nan 8.380 nan 0.000 0.489 3 G N 0.028 108.679 108.800 -0.248 0.000 2.682 3 G HA2 0.518 4.479 3.960 0.003 0.000 0.290 3 G HA3 0.518 4.479 3.960 0.003 0.000 0.290 3 G C -1.712 172.553 174.900 -1.059 0.000 1.425 3 G CA -0.456 44.346 45.100 -0.498 0.000 0.807 3 G HN 0.393 nan 8.290 nan 0.000 0.482 4 Q N -0.729 118.726 119.800 -0.574 0.000 2.458 4 Q HA 0.774 5.115 4.340 0.003 0.000 0.282 4 Q C -0.542 175.383 176.000 -0.124 0.000 1.106 4 Q CA -1.082 54.511 55.803 -0.349 0.000 0.814 4 Q CB 1.530 30.215 28.738 -0.089 0.000 1.425 4 Q HN 1.008 nan 8.270 nan 0.000 0.437 5 S N -0.433 115.325 115.700 0.097 0.000 2.671 5 S HA 0.932 5.404 4.470 0.003 0.000 0.299 5 S C -0.278 174.395 174.600 0.121 0.000 1.116 5 S CA -0.111 58.157 58.200 0.114 0.000 0.912 5 S CB 1.876 65.357 63.200 0.467 0.000 1.130 5 S HN 0.890 nan 8.310 nan 0.000 0.501 6 T N -1.477 113.194 114.554 0.195 0.000 2.696 6 T HA 0.825 5.177 4.350 0.003 0.000 0.291 6 T C -0.935 173.961 174.700 0.327 0.000 1.095 6 T CA -1.242 61.041 62.100 0.306 0.000 1.026 6 T CB 1.215 70.323 68.868 0.399 0.000 1.390 6 T HN 1.111 nan 8.240 nan 0.000 0.513 7 R N -0.330 120.382 120.500 0.354 0.000 2.771 7 R HA 0.826 5.167 4.340 0.003 0.000 0.274 7 R C -1.616 174.979 176.300 0.492 0.000 0.987 7 R CA -1.110 55.226 56.100 0.394 0.000 0.908 7 R CB 1.687 32.190 30.300 0.337 0.000 1.213 7 R HN 1.046 nan 8.270 nan 0.000 0.468 8 Y N -1.194 119.263 120.300 0.261 0.000 2.774 8 Y HA 0.575 5.127 4.550 0.003 0.000 0.346 8 Y C -2.426 173.690 175.900 0.360 0.000 1.222 8 Y CA -1.299 56.959 58.100 0.263 0.000 1.088 8 Y CB 1.828 40.399 38.460 0.186 0.000 1.354 8 Y HN 0.782 nan 8.280 nan 0.000 0.455 9 W N 4.808 125.959 121.300 -0.250 0.000 3.164 9 W HA 0.214 4.875 4.660 0.002 0.000 0.311 9 W C -1.572 174.917 176.519 -0.049 0.000 1.080 9 W CA -0.587 56.556 57.345 -0.337 0.000 1.231 9 W CB 1.706 31.126 29.460 -0.066 0.000 1.060 9 W HN 0.891 nan 8.180 nan 0.000 0.358 10 D N 1.683 121.989 120.400 -0.157 0.000 2.431 10 D HA 0.123 4.765 4.640 0.003 0.000 0.213 10 D C 1.173 177.510 176.300 0.061 0.000 1.130 10 D CA 0.086 54.150 54.000 0.105 0.000 0.834 10 D CB -0.381 40.574 40.800 0.257 0.000 0.985 10 D HN 0.228 nan 8.370 nan 0.000 0.504 11 c N -0.384 118.148 118.600 -0.113 0.000 4.378 11 c HA -0.235 4.337 4.570 0.003 0.000 0.279 11 c C 0.888 175.048 174.090 0.116 0.000 1.481 11 c CA -0.408 55.981 56.329 0.100 0.000 1.849 11 c CB -3.038 39.618 42.510 0.243 0.000 1.542 11 c HN 0.597 nan 8.230 nan 0.000 0.743 12 c N 1.375 119.983 118.600 0.012 0.000 2.604 12 c HA 0.382 4.954 4.570 0.003 0.000 0.396 12 c C 1.043 175.106 174.090 -0.045 0.000 1.282 12 c CA -0.270 56.055 56.329 -0.006 0.000 2.292 12 c CB 0.551 43.077 42.510 0.028 0.000 2.633 12 c HN 0.628 nan 8.230 nan 0.000 0.620 13 K N 3.787 124.133 120.400 -0.091 0.000 2.489 13 K HA 0.086 4.408 4.320 0.003 0.000 0.278 13 K C -2.016 174.585 176.600 0.001 0.000 1.000 13 K CA -0.437 55.794 56.287 -0.093 0.000 1.012 13 K CB 0.338 32.731 32.500 -0.177 0.000 0.903 13 K HN 0.465 nan 8.250 nan 0.000 0.485 14 P HA -0.021 nan 4.420 nan 0.000 0.275 14 P C 0.061 177.465 177.300 0.173 0.000 1.227 14 P CA -0.183 62.976 63.100 0.098 0.000 0.781 14 P CB 1.710 33.471 31.700 0.102 0.000 0.906 15 S N 1.849 117.686 115.700 0.228 0.000 2.383 15 S HA -0.138 4.334 4.470 0.003 0.000 0.229 15 S C 1.398 176.190 174.600 0.320 0.000 1.030 15 S CA 1.303 59.691 58.200 0.313 0.000 1.002 15 S CB -0.621 62.712 63.200 0.222 0.000 0.829 15 S HN 0.582 nan 8.310 nan 0.000 0.467 16 c N 1.545 120.272 118.600 0.212 0.000 2.546 16 c HA 0.282 4.854 4.570 0.003 0.000 0.275 16 c C 2.310 176.468 174.090 0.113 0.000 1.393 16 c CA -0.223 56.196 56.329 0.150 0.000 1.703 16 c CB -1.716 40.869 42.510 0.126 0.000 1.710 16 c HN 0.704 nan 8.230 nan 0.000 0.581 17 G N -1.008 107.865 108.800 0.122 0.000 2.813 17 G HA2 0.065 4.027 3.960 0.003 0.000 0.209 17 G HA3 0.065 4.027 3.960 0.003 0.000 0.209 17 G C 0.091 174.961 174.900 -0.050 0.000 1.150 17 G CA -0.127 44.985 45.100 0.021 0.000 0.785 17 G HN 0.580 nan 8.290 nan 0.000 0.535 18 W N 0.677 121.998 121.300 0.035 0.000 2.449 18 W HA 0.639 5.301 4.660 0.002 0.000 0.331 18 W C 0.624 177.114 176.519 -0.049 0.000 1.119 18 W CA -1.161 56.194 57.345 0.017 0.000 1.240 18 W CB 0.963 30.422 29.460 -0.002 0.000 1.251 18 W HN -0.204 nan 8.180 nan 0.000 0.576 19 R N 0.993 121.602 120.500 0.182 0.000 2.679 19 R HA 0.398 4.740 4.340 0.003 0.000 0.269 19 R C 0.997 177.328 176.300 0.051 0.000 1.076 19 R CA 0.711 56.826 56.100 0.025 0.000 1.160 19 R CB 0.179 30.480 30.300 0.001 0.000 1.054 19 R HN 0.892 nan 8.270 nan 0.000 0.507 20 G N 0.892 109.686 108.800 -0.011 0.000 2.143 20 G HA2 -0.238 3.723 3.960 0.003 0.000 0.249 20 G HA3 -0.238 3.723 3.960 0.003 0.000 0.249 20 G C 0.581 175.460 174.900 -0.035 0.000 0.981 20 G CA -0.037 45.052 45.100 -0.019 0.000 0.665 20 G HN 0.451 nan 8.290 nan 0.000 0.528 21 K N 0.344 120.724 120.400 -0.033 0.000 2.374 21 K HA 0.449 4.771 4.320 0.003 0.000 0.196 21 K C 1.166 177.708 176.600 -0.096 0.000 1.023 21 K CA 0.958 57.209 56.287 -0.058 0.000 1.103 21 K CB 0.646 33.139 32.500 -0.013 0.000 0.848 21 K HN 1.354 nan 8.250 nan 0.000 0.528 22 G N 1.731 110.480 108.800 -0.085 0.000 2.321 22 G HA2 0.079 4.041 3.960 0.003 0.000 0.298 22 G HA3 0.079 4.041 3.960 0.003 0.000 0.298 22 G C -3.102 171.749 174.900 -0.081 0.000 1.385 22 G CA -0.913 44.134 45.100 -0.088 0.000 0.856 22 G HN -0.186 nan 8.290 nan 0.000 0.584 23 P HA 0.429 nan 4.420 nan 0.000 0.260 23 P C 0.010 177.079 177.300 -0.385 0.000 1.651 23 P CA -0.006 63.080 63.100 -0.023 0.000 1.139 23 P CB 0.543 32.332 31.700 0.150 0.000 1.756 24 V N 1.037 120.701 119.914 -0.418 0.000 3.074 24 V HA 0.461 4.583 4.120 0.003 0.000 0.314 24 V C 1.382 177.212 176.094 -0.441 0.000 1.117 24 V CA -0.948 61.035 62.300 -0.529 0.000 1.014 24 V CB 1.881 33.527 31.823 -0.296 0.000 1.057 24 V HN 0.263 nan 8.190 nan 0.000 0.438 25 N N 1.082 119.579 118.700 -0.338 0.000 2.142 25 N HA -0.091 4.651 4.740 0.003 0.000 0.186 25 N C 0.385 175.781 175.510 -0.189 0.000 1.023 25 N CA 1.479 54.443 53.050 -0.144 0.000 0.852 25 N CB -0.180 38.255 38.487 -0.086 0.000 0.998 25 N HN 1.056 nan 8.380 nan 0.000 0.424 26 Q N -1.565 118.065 119.800 -0.284 0.000 2.472 26 Q HA 0.555 4.897 4.340 0.003 0.000 0.281 26 Q C -3.315 172.384 176.000 -0.502 0.000 0.997 26 Q CA -1.689 53.838 55.803 -0.460 0.000 0.828 26 Q CB 2.703 31.152 28.738 -0.483 0.000 1.443 26 Q HN -0.091 nan 8.270 nan 0.000 0.390 27 P HA 0.095 nan 4.420 nan 0.000 0.279 27 P C -0.303 176.824 177.300 -0.288 0.000 1.282 27 P CA -0.445 62.401 63.100 -0.423 0.000 0.788 27 P CB 0.583 32.059 31.700 -0.375 0.000 1.139 28 V N 0.730 120.597 119.914 -0.079 0.000 2.655 28 V HA -0.053 4.068 4.120 0.003 0.000 0.300 28 V C 0.596 176.815 176.094 0.208 0.000 1.044 28 V CA 0.321 62.640 62.300 0.031 0.000 1.095 28 V CB -1.287 30.581 31.823 0.076 0.000 0.952 28 V HN 0.329 nan 8.190 nan 0.000 0.485 29 Y N 2.535 123.016 120.300 0.301 0.000 2.578 29 Y HA 0.138 4.690 4.550 0.002 0.000 0.339 29 Y C 1.157 177.115 175.900 0.096 0.000 1.231 29 Y CA 0.622 58.859 58.100 0.228 0.000 1.461 29 Y CB 0.610 39.166 38.460 0.159 0.000 1.323 29 Y HN 0.618 nan 8.280 nan 0.000 0.590 30 S N 0.904 116.681 115.700 0.129 0.000 2.664 30 S HA 0.641 5.113 4.470 0.003 0.000 0.304 30 S C -1.012 173.565 174.600 -0.038 0.000 1.099 30 S CA -0.685 57.507 58.200 -0.014 0.000 1.003 30 S CB 1.365 64.486 63.200 -0.132 0.000 1.092 30 S HN 0.652 nan 8.310 nan 0.000 0.525 31 c N 1.682 120.263 118.600 -0.031 0.000 2.779 31 c HA 0.639 5.211 4.570 0.003 0.000 0.314 31 c C -0.160 173.953 174.090 0.039 0.000 1.231 31 c CA -0.887 55.432 56.329 -0.016 0.000 1.652 31 c CB 1.289 43.798 42.510 -0.001 0.000 2.198 31 c HN 1.042 nan 8.230 nan 0.000 0.483 32 D N 0.902 121.310 120.400 0.013 0.000 2.447 32 D HA 0.401 5.043 4.640 0.003 0.000 0.265 32 D C 0.975 177.266 176.300 -0.014 0.000 1.250 32 D CA -0.139 53.900 54.000 0.065 0.000 1.046 32 D CB 0.348 41.148 40.800 0.000 0.000 1.095 32 D HN 0.549 nan 8.370 nan 0.000 0.555 33 A N -0.335 122.449 122.820 -0.060 0.000 2.076 33 A HA -0.197 4.125 4.320 0.003 0.000 0.220 33 A C 1.375 178.640 177.584 -0.531 0.000 1.160 33 A CA 1.092 52.856 52.037 -0.455 0.000 0.653 33 A CB -0.736 18.080 19.000 -0.307 0.000 0.801 33 A HN 0.549 nan 8.150 nan 0.000 0.455 34 N N -1.033 117.487 118.700 -0.300 0.000 2.295 34 N HA 0.220 4.962 4.740 0.003 0.000 0.221 34 N C -0.635 174.868 175.510 -0.012 0.000 1.129 34 N CA -0.016 52.931 53.050 -0.170 0.000 0.836 34 N CB -0.208 38.255 38.487 -0.039 0.000 1.040 34 N HN 0.399 nan 8.380 nan 0.000 0.494 35 F N -0.244 119.689 119.950 -0.029 0.000 3.084 35 F HA -0.282 4.247 4.527 0.002 0.000 0.286 35 F C 0.219 175.981 175.800 -0.063 0.000 0.855 35 F CA 0.475 58.453 58.000 -0.036 0.000 1.091 35 F CB -2.282 36.683 39.000 -0.057 0.000 1.177 35 F HN 0.110 nan 8.300 nan 0.000 0.542 36 Q N -0.002 119.820 119.800 0.036 0.000 2.274 36 Q HA 0.565 4.906 4.340 0.003 0.000 0.260 36 Q C 0.320 176.288 176.000 -0.053 0.000 0.974 36 Q CA -1.138 54.657 55.803 -0.013 0.000 0.876 36 Q CB 1.555 30.278 28.738 -0.024 0.000 1.297 36 Q HN 0.208 nan 8.270 nan 0.000 0.446 37 R N 1.415 121.854 120.500 -0.102 0.000 2.640 37 R HA 0.134 4.475 4.340 0.003 0.000 0.270 37 R C -0.194 176.057 176.300 -0.081 0.000 1.024 37 R CA 0.425 56.438 56.100 -0.146 0.000 1.085 37 R CB 0.286 30.390 30.300 -0.328 0.000 0.963 37 R HN 0.485 nan 8.270 nan 0.000 0.426 38 I N 1.610 122.130 120.570 -0.084 0.000 2.488 38 I HA 0.077 4.249 4.170 0.003 0.000 0.299 38 I C 0.902 176.951 176.117 -0.113 0.000 0.984 38 I CA -0.466 60.780 61.300 -0.091 0.000 1.250 38 I CB 1.552 39.462 38.000 -0.151 0.000 1.389 38 I HN 0.646 nan 8.210 nan 0.000 0.488 39 H N 1.371 120.295 119.070 -0.243 0.000 2.520 39 H HA 0.037 4.594 4.556 0.003 0.000 0.279 39 H C -0.047 175.044 175.328 -0.394 0.000 0.990 39 H CA 0.501 56.391 56.048 -0.265 0.000 1.288 39 H CB 0.051 29.741 29.762 -0.120 0.000 1.446 39 H HN 0.431 nan 8.280 nan 0.000 0.538 40 D N -0.241 120.024 120.400 -0.225 0.000 2.380 40 D HA 0.001 4.642 4.640 0.003 0.000 0.230 40 D C 0.012 176.126 176.300 -0.311 0.000 1.154 40 D CA -0.317 53.564 54.000 -0.198 0.000 0.859 40 D CB -0.109 40.637 40.800 -0.090 0.000 1.045 40 D HN 0.063 nan 8.370 nan 0.000 0.495 41 F N 1.429 121.315 119.950 -0.105 0.000 2.699 41 F HA 0.077 4.605 4.527 0.002 0.000 0.298 41 F C 1.358 176.969 175.800 -0.314 0.000 1.154 41 F CA 0.172 58.053 58.000 -0.199 0.000 1.457 41 F CB 0.202 39.117 39.000 -0.140 0.000 1.106 41 F HN 0.310 nan 8.300 nan 0.000 0.585 42 D N 0.102 120.469 120.400 -0.055 0.000 2.340 42 D HA 0.191 4.833 4.640 0.003 0.000 0.217 42 D C 0.900 177.106 176.300 -0.157 0.000 1.081 42 D CA 0.067 54.047 54.000 -0.034 0.000 0.842 42 D CB 0.024 40.905 40.800 0.135 0.000 0.934 42 D HN 0.077 nan 8.370 nan 0.000 0.511 43 A N 0.342 122.995 122.820 -0.278 0.000 2.483 43 A HA 0.242 4.563 4.320 0.003 0.000 0.238 43 A C 0.481 177.902 177.584 -0.272 0.000 1.070 43 A CA -0.284 51.617 52.037 -0.228 0.000 0.770 43 A CB 0.438 19.299 19.000 -0.231 0.000 1.008 43 A HN 0.038 nan 8.150 nan 0.000 0.497 44 V N 2.554 122.402 119.914 -0.111 0.000 2.637 44 V HA 0.161 4.283 4.120 0.003 0.000 0.296 44 V C 1.244 177.242 176.094 -0.161 0.000 1.046 44 V CA 0.305 62.585 62.300 -0.033 0.000 1.066 44 V CB 1.135 32.949 31.823 -0.015 0.000 0.968 44 V HN 1.022 nan 8.190 nan 0.000 0.483 45 S N 3.834 119.477 115.700 -0.094 0.000 2.568 45 S HA 0.181 4.653 4.470 0.003 0.000 0.282 45 S C 1.495 175.870 174.600 -0.375 0.000 1.338 45 S CA 0.061 58.127 58.200 -0.223 0.000 1.045 45 S CB 1.094 64.245 63.200 -0.083 0.000 0.873 45 S HN 1.043 nan 8.310 nan 0.000 0.516 46 G N 2.029 110.413 108.800 -0.694 0.000 2.509 46 G HA2 -0.119 3.842 3.960 0.003 0.000 0.218 46 G HA3 -0.119 3.842 3.960 0.003 0.000 0.218 46 G C 1.036 175.732 174.900 -0.340 0.000 1.124 46 G CA 0.592 45.096 45.100 -0.994 0.000 0.776 46 G HN 0.773 nan 8.290 nan 0.000 0.547 47 c N -0.261 118.197 118.600 -0.236 0.000 2.754 47 c HA 0.352 4.924 4.570 0.003 0.000 0.276 47 c C 1.475 175.475 174.090 -0.151 0.000 1.264 47 c CA -0.157 56.087 56.329 -0.142 0.000 1.700 47 c CB -0.325 42.084 42.510 -0.168 0.000 1.885 47 c HN 0.497 nan 8.230 nan 0.000 0.607 48 E N 0.085 120.199 120.200 -0.143 0.000 2.734 48 E HA 0.317 4.669 4.350 0.003 0.000 0.211 48 E C 1.197 177.750 176.600 -0.079 0.000 0.991 48 E CA 0.572 56.912 56.400 -0.099 0.000 1.065 48 E CB -0.140 29.519 29.700 -0.069 0.000 1.047 48 E HN 0.357 nan 8.360 nan 0.000 0.470 49 G N -0.398 108.350 108.800 -0.087 0.000 2.147 49 G HA2 -0.228 3.734 3.960 0.003 0.000 0.244 49 G HA3 -0.228 3.734 3.960 0.003 0.000 0.244 49 G C 0.503 175.353 174.900 -0.082 0.000 1.005 49 G CA 0.171 45.235 45.100 -0.061 0.000 0.713 49 G HN 0.578 nan 8.290 nan 0.000 0.515 50 G N -0.740 107.965 108.800 -0.158 0.000 2.795 50 G HA2 0.812 4.773 3.960 0.003 0.000 0.267 50 G HA3 0.812 4.773 3.960 0.003 0.000 0.267 50 G C -1.129 173.598 174.900 -0.287 0.000 1.362 50 G CA -0.176 44.816 45.100 -0.180 0.000 1.048 50 G HN 0.149 nan 8.290 nan 0.000 0.547 51 P HA 0.255 nan 4.420 nan 0.000 0.275 51 P C 0.160 177.246 177.300 -0.357 0.000 1.310 51 P CA 0.266 63.241 63.100 -0.210 0.000 0.904 51 P CB 0.875 32.535 31.700 -0.067 0.000 1.381 52 A N 0.547 123.068 122.820 -0.499 0.000 2.316 52 A HA 0.568 4.889 4.320 0.003 0.000 0.311 52 A C -0.537 176.713 177.584 -0.558 0.000 1.339 52 A CA -0.229 51.564 52.037 -0.408 0.000 0.960 52 A CB -0.629 18.160 19.000 -0.352 0.000 1.152 52 A HN -0.027 nan 8.150 nan 0.000 0.547 53 F N 0.806 120.683 119.950 -0.122 0.000 2.572 53 F HA 0.565 5.094 4.527 0.002 0.000 0.342 53 F C 1.129 176.875 175.800 -0.091 0.000 1.064 53 F CA -0.656 57.282 58.000 -0.103 0.000 1.008 53 F CB 1.434 40.369 39.000 -0.109 0.000 1.303 53 F HN 0.411 nan 8.300 nan 0.000 0.492 54 S N 0.380 116.169 115.700 0.149 0.000 2.528 54 S HA 0.214 4.686 4.470 0.003 0.000 0.277 54 S C -0.528 174.150 174.600 0.130 0.000 1.297 54 S CA -0.711 57.494 58.200 0.009 0.000 1.052 54 S CB -0.106 62.932 63.200 -0.269 0.000 0.917 54 S HN 0.611 nan 8.310 nan 0.000 0.492 55 c N 4.890 123.434 118.600 -0.094 0.000 2.632 55 c HA 0.367 4.939 4.570 0.003 0.000 0.415 55 c C 2.004 176.168 174.090 0.124 0.000 1.332 55 c CA -0.128 56.123 56.329 -0.130 0.000 1.874 55 c CB -0.476 41.634 42.510 -0.667 0.000 2.596 55 c HN 1.051 nan 8.230 nan 0.000 0.590 56 A N 2.920 125.920 122.820 0.299 0.000 2.019 56 A HA -0.152 4.169 4.320 0.003 0.000 0.219 56 A C 2.019 179.617 177.584 0.024 0.000 1.164 56 A CA 1.892 54.016 52.037 0.145 0.000 0.644 56 A CB -0.339 18.504 19.000 -0.261 0.000 0.805 56 A HN 0.966 nan 8.150 nan 0.000 0.449 57 D N -1.341 119.041 120.400 -0.029 0.000 2.378 57 D HA -0.126 4.516 4.640 0.003 0.000 0.227 57 D C -0.168 176.198 176.300 0.110 0.000 1.012 57 D CA 0.480 54.470 54.000 -0.015 0.000 0.905 57 D CB -0.518 40.259 40.800 -0.038 0.000 0.895 57 D HN 0.478 nan 8.370 nan 0.000 0.532 58 H N 0.623 119.625 119.070 -0.113 0.000 2.672 58 H HA 0.414 4.972 4.556 0.002 0.000 0.262 58 H C -0.247 175.101 175.328 0.032 0.000 1.577 58 H CA -0.637 55.051 56.048 -0.600 0.000 1.183 58 H CB -0.272 29.123 29.762 -0.611 0.000 1.546 58 H HN -0.049 nan 8.280 nan 0.000 0.502 59 S N 2.094 118.022 115.700 0.380 0.000 2.621 59 S HA 0.429 4.900 4.470 0.003 0.000 0.302 59 S C -2.375 172.462 174.600 0.395 0.000 1.093 59 S CA -1.367 57.048 58.200 0.358 0.000 1.017 59 S CB 2.303 65.552 63.200 0.081 0.000 1.077 59 S HN 0.269 nan 8.310 nan 0.000 0.517 60 P HA 0.426 nan 4.420 nan 0.000 0.277 60 P C -1.341 175.628 177.300 -0.551 0.000 1.240 60 P CA -0.447 62.309 63.100 -0.573 0.000 0.798 60 P CB 0.537 31.292 31.700 -1.576 0.000 0.979 61 W N 0.072 120.875 121.300 -0.829 0.000 3.248 61 W HA 0.697 5.358 4.660 0.002 0.000 0.311 61 W C -1.927 174.409 176.519 -0.305 0.000 1.258 61 W CA -1.181 55.901 57.345 -0.438 0.000 1.191 61 W CB 0.601 29.957 29.460 -0.174 0.000 1.389 61 W HN 0.495 nan 8.180 nan 0.000 0.561 62 A N 3.682 126.525 122.820 0.040 0.000 2.366 62 A HA 0.512 4.834 4.320 0.003 0.000 0.272 62 A C 0.401 177.849 177.584 -0.227 0.000 1.135 62 A CA -0.400 51.491 52.037 -0.242 0.000 0.804 62 A CB 0.372 19.390 19.000 0.029 0.000 1.064 62 A HN 0.729 nan 8.150 nan 0.000 0.499 63 I N 1.066 121.389 120.570 -0.411 0.000 2.556 63 I HA 0.037 4.208 4.170 0.003 0.000 0.251 63 I C 0.784 176.845 176.117 -0.093 0.000 1.105 63 I CA 1.287 62.384 61.300 -0.338 0.000 1.436 63 I CB -1.279 36.354 38.000 -0.612 0.000 1.139 63 I HN 0.932 nan 8.210 nan 0.000 0.438 64 N N -1.370 117.327 118.700 -0.005 0.000 3.243 64 N HA 0.120 4.862 4.740 0.003 0.000 0.280 64 N C -0.178 175.493 175.510 0.268 0.000 1.545 64 N CA -0.523 52.590 53.050 0.105 0.000 0.854 64 N CB 0.262 38.789 38.487 0.066 0.000 1.612 64 N HN -0.326 nan 8.380 nan 0.000 0.577 65 D N -0.897 119.633 120.400 0.216 0.000 2.265 65 D HA -0.087 4.554 4.640 0.003 0.000 0.208 65 D C 0.342 176.775 176.300 0.223 0.000 0.977 65 D CA 1.166 55.293 54.000 0.211 0.000 0.871 65 D CB -0.163 40.684 40.800 0.079 0.000 0.925 65 D HN 0.478 nan 8.370 nan 0.000 0.485 66 N N -0.538 118.323 118.700 0.269 0.000 2.294 66 N HA 0.085 4.826 4.740 0.003 0.000 0.186 66 N C 0.078 175.878 175.510 0.482 0.000 1.107 66 N CA -0.078 53.124 53.050 0.254 0.000 0.884 66 N CB 1.498 40.069 38.487 0.140 0.000 1.030 66 N HN 0.154 nan 8.380 nan 0.000 0.482 67 L N 0.321 121.840 121.223 0.495 0.000 2.431 67 L HA 0.502 4.844 4.340 0.003 0.000 0.266 67 L C -1.138 175.616 176.870 -0.193 0.000 0.978 67 L CA -0.244 54.756 54.840 0.265 0.000 0.822 67 L CB 2.376 44.461 42.059 0.043 0.000 1.310 67 L HN -0.282 nan 8.230 nan 0.000 0.409 68 S N 2.315 117.716 115.700 -0.498 0.000 2.599 68 S HA 0.734 5.205 4.470 0.003 0.000 0.287 68 S C -1.655 172.583 174.600 -0.603 0.000 1.105 68 S CA -0.368 57.300 58.200 -0.887 0.000 0.899 68 S CB 1.329 63.764 63.200 -1.276 0.000 1.100 68 S HN 0.431 nan 8.310 nan 0.000 0.482 69 Y N 0.602 120.253 120.300 -1.081 0.000 2.446 69 Y HA 0.817 5.368 4.550 0.002 0.000 0.338 69 Y C 0.775 176.050 175.900 -1.042 0.000 1.055 69 Y CA -1.010 56.422 58.100 -1.114 0.000 1.101 69 Y CB 1.656 39.161 38.460 -1.591 0.000 1.221 69 Y HN 0.900 nan 8.280 nan 0.000 0.460 70 G N 1.047 109.408 108.800 -0.731 0.000 2.561 70 G HA2 0.637 4.599 3.960 0.003 0.000 0.310 70 G HA3 0.637 4.599 3.960 0.003 0.000 0.310 70 G C -2.220 172.051 174.900 -1.050 0.000 1.292 70 G CA -0.723 43.946 45.100 -0.718 0.000 0.811 70 G HN 0.235 nan 8.290 nan 0.000 0.482 71 F N -0.451 119.485 119.950 -0.022 0.000 2.629 71 F HA 0.905 5.433 4.527 0.002 0.000 0.316 71 F C 0.444 176.288 175.800 0.074 0.000 1.081 71 F CA -0.366 57.655 58.000 0.034 0.000 0.954 71 F CB 2.502 41.539 39.000 0.062 0.000 1.337 71 F HN 0.905 nan 8.300 nan 0.000 0.474 72 A N 0.393 123.368 122.820 0.258 0.000 2.601 72 A HA 0.850 5.171 4.320 0.003 0.000 0.291 72 A C -1.914 175.748 177.584 0.130 0.000 1.075 72 A CA -0.594 51.572 52.037 0.217 0.000 0.671 72 A CB 0.937 20.046 19.000 0.180 0.000 1.277 72 A HN 1.277 nan 8.150 nan 0.000 0.417 73 A N 0.967 123.850 122.820 0.106 0.000 2.260 73 A HA 0.737 5.059 4.320 0.003 0.000 0.308 73 A C 0.348 177.759 177.584 -0.289 0.000 1.254 73 A CA 0.356 52.368 52.037 -0.042 0.000 0.874 73 A CB -0.195 18.733 19.000 -0.121 0.000 1.153 73 A HN 1.969 nan 8.150 nan 0.000 0.527 74 T N -0.782 113.451 114.554 -0.535 0.000 2.932 74 T HA 0.830 5.181 4.350 0.003 0.000 0.289 74 T C -0.459 173.507 174.700 -1.223 0.000 1.039 74 T CA -0.221 61.260 62.100 -1.033 0.000 1.024 74 T CB 1.894 69.853 68.868 -1.516 0.000 1.090 74 T HN 1.781 nan 8.240 nan 0.000 0.496 75 A N 2.563 124.710 122.820 -1.122 0.000 2.429 75 A HA 0.684 5.006 4.320 0.003 0.000 0.289 75 A C -0.978 176.188 177.584 -0.697 0.000 1.043 75 A CA -0.878 50.569 52.037 -0.983 0.000 0.722 75 A CB 0.877 19.646 19.000 -0.385 0.000 1.243 75 A HN 0.891 nan 8.150 nan 0.000 0.415 76 L N 1.582 122.449 121.223 -0.594 0.000 2.329 76 L HA 0.507 4.849 4.340 0.003 0.000 0.279 76 L C 0.873 177.814 176.870 0.119 0.000 1.014 76 L CA -0.867 53.919 54.840 -0.091 0.000 0.814 76 L CB 2.009 44.119 42.059 0.085 0.000 1.257 76 L HN 0.704 nan 8.230 nan 0.000 0.424 77 S N 1.852 117.623 115.700 0.119 0.000 2.629 77 S HA 0.177 4.648 4.470 0.003 0.000 0.302 77 S C 1.195 175.880 174.600 0.141 0.000 1.244 77 S CA 0.877 59.148 58.200 0.118 0.000 1.098 77 S CB -0.268 62.994 63.200 0.103 0.000 0.858 77 S HN 1.038 nan 8.310 nan 0.000 0.502 78 G N 3.686 112.565 108.800 0.131 0.000 2.168 78 G HA2 -0.229 3.732 3.960 0.003 0.000 0.257 78 G HA3 -0.229 3.732 3.960 0.003 0.000 0.257 78 G C -0.062 174.925 174.900 0.145 0.000 0.997 78 G CA 0.637 45.808 45.100 0.119 0.000 0.708 78 G HN 0.724 nan 8.290 nan 0.000 0.520 79 Q N -0.813 119.126 119.800 0.232 0.000 2.495 79 Q HA 0.756 5.098 4.340 0.003 0.000 0.283 79 Q C 0.284 176.382 176.000 0.163 0.000 1.097 79 Q CA -0.250 55.697 55.803 0.241 0.000 0.836 79 Q CB 1.916 30.894 28.738 0.400 0.000 1.426 79 Q HN 0.502 nan 8.270 nan 0.000 0.459 80 T N -3.700 110.731 114.554 -0.207 0.000 2.907 80 T HA 0.285 4.636 4.350 0.003 0.000 0.290 80 T C 0.556 174.392 174.700 -1.440 0.000 1.066 80 T CA -0.772 60.973 62.100 -0.591 0.000 1.012 80 T CB 1.284 69.968 68.868 -0.306 0.000 1.184 80 T HN 0.589 nan 8.240 nan 0.000 0.522 81 E N 0.449 119.797 120.200 -1.421 0.000 2.130 81 E HA -0.209 4.143 4.350 0.003 0.000 0.196 81 E C 2.481 178.530 176.600 -0.919 0.000 0.998 81 E CA 1.726 57.218 56.400 -1.513 0.000 0.806 81 E CB -0.476 28.885 29.700 -0.566 0.000 0.738 81 E HN 0.922 nan 8.360 nan 0.000 0.459 82 E N 1.121 120.999 120.200 -0.535 0.000 2.219 82 E HA -0.227 4.124 4.350 0.003 0.000 0.198 82 E C 1.905 178.367 176.600 -0.230 0.000 0.998 82 E CA 1.697 57.921 56.400 -0.293 0.000 0.818 82 E CB -0.827 28.757 29.700 -0.193 0.000 0.741 82 E HN 0.399 nan 8.360 nan 0.000 0.477 83 S N -1.711 113.823 115.700 -0.277 0.000 2.524 83 S HA 0.143 4.615 4.470 0.003 0.000 0.216 83 S C 1.696 176.368 174.600 0.119 0.000 0.987 83 S CA 0.702 58.873 58.200 -0.049 0.000 0.909 83 S CB -0.550 62.673 63.200 0.038 0.000 0.781 83 S HN 0.948 nan 8.310 nan 0.000 0.521 84 W N -0.451 120.893 121.300 0.073 0.000 2.773 84 W HA 0.575 5.237 4.660 0.003 0.000 0.297 84 W C -0.142 176.421 176.519 0.072 0.000 1.050 84 W CA -1.669 55.749 57.345 0.121 0.000 1.467 84 W CB -0.653 28.856 29.460 0.081 0.000 0.977 84 W HN 0.018 nan 8.180 nan 0.000 0.573 85 c N 3.016 121.689 118.600 0.121 0.000 2.592 85 c HA 0.073 4.645 4.570 0.003 0.000 0.408 85 c C 1.643 175.784 174.090 0.085 0.000 1.436 85 c CA 1.091 57.503 56.329 0.138 0.000 1.595 85 c CB -1.636 40.874 42.510 -0.000 0.000 2.487 85 c HN 0.738 nan 8.230 nan 0.000 0.610 86 c N 1.926 120.590 118.600 0.107 0.000 4.663 86 c HA -0.194 4.378 4.570 0.003 0.000 0.272 86 c C 1.196 175.282 174.090 -0.006 0.000 1.566 86 c CA 0.516 56.866 56.329 0.036 0.000 1.735 86 c CB -2.728 39.763 42.510 -0.032 0.000 1.857 86 c HN 1.168 nan 8.230 nan 0.000 0.674 87 A N -0.805 122.032 122.820 0.028 0.000 2.371 87 A HA 0.564 4.886 4.320 0.003 0.000 0.257 87 A C 0.259 177.717 177.584 -0.210 0.000 1.089 87 A CA 0.405 52.353 52.037 -0.148 0.000 0.794 87 A CB 0.315 19.227 19.000 -0.146 0.000 1.029 87 A HN 0.852 nan 8.150 nan 0.000 0.488 88 c N 0.620 118.949 118.600 -0.451 0.000 2.391 88 c HA 0.757 5.328 4.570 0.003 0.000 0.339 88 c C -0.902 172.808 174.090 -0.633 0.000 1.205 88 c CA -0.355 55.754 56.329 -0.368 0.000 1.937 88 c CB -0.135 42.198 42.510 -0.295 0.000 2.341 88 c HN 0.725 nan 8.230 nan 0.000 0.516 89 Y N 0.539 120.799 120.300 -0.066 0.000 2.442 89 Y HA 0.588 5.140 4.550 0.003 0.000 0.344 89 Y C 0.254 176.073 175.900 -0.136 0.000 0.976 89 Y CA -0.629 57.456 58.100 -0.025 0.000 1.040 89 Y CB 1.217 39.726 38.460 0.082 0.000 1.228 89 Y HN 0.770 nan 8.280 nan 0.000 0.451 90 A N 4.580 127.422 122.820 0.036 0.000 2.269 90 A HA 0.722 5.043 4.320 0.003 0.000 0.302 90 A C -0.937 176.602 177.584 -0.075 0.000 1.266 90 A CA -0.502 51.510 52.037 -0.042 0.000 0.894 90 A CB -0.186 18.809 19.000 -0.007 0.000 1.147 90 A HN 0.758 nan 8.150 nan 0.000 0.537 91 L N 2.229 123.296 121.223 -0.261 0.000 2.317 91 L HA 0.537 4.878 4.340 0.003 0.000 0.281 91 L C -0.057 176.595 176.870 -0.363 0.000 1.024 91 L CA -0.390 54.182 54.840 -0.446 0.000 0.810 91 L CB 1.994 43.428 42.059 -1.043 0.000 1.240 91 L HN 0.574 nan 8.230 nan 0.000 0.427 92 T N 2.640 117.072 114.554 -0.202 0.000 2.864 92 T HA 0.449 4.801 4.350 0.003 0.000 0.310 92 T C -0.231 174.443 174.700 -0.043 0.000 1.040 92 T CA -0.376 61.664 62.100 -0.100 0.000 0.977 92 T CB 0.191 69.068 68.868 0.015 0.000 0.976 92 T HN 0.117 nan 8.240 nan 0.000 0.459 93 F N 2.510 122.567 119.950 0.177 0.000 2.578 93 F HA 0.164 4.693 4.527 0.003 0.000 0.376 93 F C 2.082 177.941 175.800 0.097 0.000 1.085 93 F CA -0.042 58.063 58.000 0.175 0.000 1.260 93 F CB 0.722 39.799 39.000 0.129 0.000 1.095 93 F HN 0.565 nan 8.300 nan 0.000 0.573 94 T N -2.334 112.384 114.554 0.274 0.000 3.044 94 T HA 0.262 4.613 4.350 0.003 0.000 0.260 94 T C 0.203 174.959 174.700 0.092 0.000 1.019 94 T CA 0.251 62.432 62.100 0.136 0.000 0.921 94 T CB -0.143 68.775 68.868 0.085 0.000 1.053 94 T HN 0.539 nan 8.240 nan 0.000 0.533 95 S N -0.581 115.184 115.700 0.109 0.000 2.705 95 S HA 0.795 5.266 4.470 0.003 0.000 0.280 95 S C 0.225 174.806 174.600 -0.032 0.000 1.174 95 S CA -0.343 57.875 58.200 0.030 0.000 0.823 95 S CB 1.238 64.453 63.200 0.025 0.000 1.162 95 S HN 1.497 nan 8.310 nan 0.000 0.487 96 G N 1.108 109.858 108.800 -0.084 0.000 2.828 96 G HA2 -0.069 3.892 3.960 0.003 0.000 0.463 96 G HA3 -0.069 3.892 3.960 0.003 0.000 0.463 96 G C -1.757 173.020 174.900 -0.204 0.000 1.394 96 G CA -0.210 44.785 45.100 -0.174 0.000 0.862 96 G HN 0.801 nan 8.290 nan 0.000 0.540 97 P HA 0.008 nan 4.420 nan 0.000 0.234 97 P C 1.412 178.527 177.300 -0.308 0.000 1.167 97 P CA 1.945 64.889 63.100 -0.260 0.000 0.763 97 P CB -0.163 31.374 31.700 -0.271 0.000 0.835 98 V N -4.348 115.334 119.914 -0.386 0.000 3.376 98 V HA 0.565 4.686 4.120 0.003 0.000 0.313 98 V C 0.909 176.905 176.094 -0.163 0.000 1.393 98 V CA -0.704 61.357 62.300 -0.397 0.000 1.125 98 V CB -1.032 30.406 31.823 -0.641 0.000 1.037 98 V HN 0.022 nan 8.190 nan 0.000 0.440 99 A N 1.029 123.794 122.820 -0.091 0.000 2.584 99 A HA 0.439 4.761 4.320 0.003 0.000 0.239 99 A C 1.726 179.326 177.584 0.027 0.000 1.043 99 A CA 1.170 53.225 52.037 0.029 0.000 0.756 99 A CB -0.786 18.214 19.000 -0.000 0.000 0.963 99 A HN 2.060 nan 8.150 nan 0.000 0.511 100 G N 1.837 110.691 108.800 0.090 0.000 2.258 100 G HA2 -0.218 3.743 3.960 0.003 0.000 0.233 100 G HA3 -0.218 3.743 3.960 0.003 0.000 0.233 100 G C 0.402 175.352 174.900 0.083 0.000 1.006 100 G CA 0.546 45.682 45.100 0.061 0.000 0.620 100 G HN 0.858 nan 8.290 nan 0.000 0.511 101 K N 1.062 121.530 120.400 0.114 0.000 2.154 101 K HA 0.574 4.895 4.320 0.003 0.000 0.264 101 K C -0.076 176.727 176.600 0.338 0.000 1.008 101 K CA 0.238 56.624 56.287 0.165 0.000 0.937 101 K CB 0.864 33.304 32.500 -0.101 0.000 1.002 101 K HN 0.155 nan 8.250 nan 0.000 0.469 102 T N 1.761 116.546 114.554 0.384 0.000 2.932 102 T HA 0.562 4.914 4.350 0.003 0.000 0.289 102 T C -0.717 174.189 174.700 0.344 0.000 1.039 102 T CA -0.780 61.466 62.100 0.244 0.000 1.024 102 T CB 1.140 70.089 68.868 0.135 0.000 1.090 102 T HN 0.552 nan 8.240 nan 0.000 0.496 103 M N 2.273 121.925 119.600 0.086 0.000 2.255 103 M HA 0.484 4.966 4.480 0.003 0.000 0.275 103 M C -2.145 174.081 176.300 -0.124 0.000 1.050 103 M CA -0.648 54.659 55.300 0.012 0.000 0.978 103 M CB 1.384 34.066 32.600 0.137 0.000 1.761 103 M HN 0.359 nan 8.290 nan 0.000 0.479 104 V N 5.682 125.535 119.914 -0.102 0.000 2.364 104 V HA 0.576 4.698 4.120 0.003 0.000 0.272 104 V C -0.298 175.603 176.094 -0.323 0.000 1.036 104 V CA -0.559 61.620 62.300 -0.201 0.000 0.880 104 V CB 1.195 32.862 31.823 -0.259 0.000 0.991 104 V HN 0.653 nan 8.190 nan 0.000 0.460 105 V N 2.925 122.684 119.914 -0.259 0.000 2.769 105 V HA 0.684 4.806 4.120 0.003 0.000 0.312 105 V C -0.573 175.439 176.094 -0.138 0.000 1.061 105 V CA -0.770 61.369 62.300 -0.269 0.000 0.931 105 V CB 1.775 33.512 31.823 -0.143 0.000 1.010 105 V HN 0.873 nan 8.190 nan 0.000 0.433 106 Q N 2.295 121.969 119.800 -0.209 0.000 2.271 106 Q HA 0.499 4.840 4.340 0.003 0.000 0.258 106 Q C -0.480 175.605 176.000 0.142 0.000 0.936 106 Q CA -0.447 55.346 55.803 -0.018 0.000 0.909 106 Q CB 1.782 30.510 28.738 -0.017 0.000 1.253 106 Q HN 0.938 nan 8.270 nan 0.000 0.440 107 S N 2.475 118.292 115.700 0.195 0.000 2.455 107 S HA 0.080 4.552 4.470 0.003 0.000 0.278 107 S C 0.677 175.394 174.600 0.195 0.000 1.216 107 S CA 0.047 58.350 58.200 0.173 0.000 1.055 107 S CB 0.706 64.038 63.200 0.219 0.000 0.939 107 S HN 0.807 nan 8.310 nan 0.000 0.494 108 T N -0.634 114.034 114.554 0.190 0.000 2.975 108 T HA 0.331 4.682 4.350 0.003 0.000 0.257 108 T C 0.625 175.431 174.700 0.178 0.000 1.003 108 T CA -0.199 62.005 62.100 0.173 0.000 0.932 108 T CB 0.313 69.273 68.868 0.152 0.000 1.087 108 T HN 0.394 nan 8.240 nan 0.000 0.512 109 S N -0.388 115.421 115.700 0.183 0.000 2.776 109 S HA 0.665 5.137 4.470 0.003 0.000 0.292 109 S C -1.571 173.135 174.600 0.177 0.000 1.187 109 S CA -0.515 57.800 58.200 0.193 0.000 0.834 109 S CB 1.730 65.043 63.200 0.189 0.000 1.199 109 S HN 0.289 nan 8.310 nan 0.000 0.514 110 T N 1.296 115.960 114.554 0.183 0.000 2.841 110 T HA 0.667 5.018 4.350 0.003 0.000 0.283 110 T C 0.209 174.924 174.700 0.025 0.000 1.000 110 T CA -0.385 61.812 62.100 0.161 0.000 0.977 110 T CB 1.331 70.424 68.868 0.375 0.000 0.979 110 T HN 0.752 nan 8.240 nan 0.000 0.446 111 G N 0.346 109.083 108.800 -0.105 0.000 2.502 111 G HA2 0.512 4.473 3.960 0.003 0.000 0.305 111 G HA3 0.512 4.473 3.960 0.003 0.000 0.305 111 G C 0.768 175.631 174.900 -0.061 0.000 1.190 111 G CA -0.651 44.378 45.100 -0.119 0.000 0.933 111 G HN 0.860 nan 8.290 nan 0.000 0.503 112 G N -0.746 108.010 108.800 -0.074 0.000 3.371 112 G HA2 0.213 4.174 3.960 0.003 0.000 0.248 112 G HA3 0.213 4.174 3.960 0.003 0.000 0.248 112 G C -0.001 174.854 174.900 -0.075 0.000 1.161 112 G CA -0.091 44.982 45.100 -0.044 0.000 0.796 112 G HN 0.508 nan 8.290 nan 0.000 0.539 113 D N 0.547 120.876 120.400 -0.119 0.000 2.210 113 D HA 0.482 5.123 4.640 0.003 0.000 0.249 113 D C -0.041 176.222 176.300 -0.061 0.000 1.062 113 D CA -0.211 53.711 54.000 -0.131 0.000 0.891 113 D CB 1.214 41.873 40.800 -0.235 0.000 1.186 113 D HN -0.061 nan 8.370 nan 0.000 0.432 114 L N 1.504 122.705 121.223 -0.036 0.000 2.341 114 L HA 0.551 4.892 4.340 0.003 0.000 0.267 114 L C 1.220 178.094 176.870 0.007 0.000 1.009 114 L CA -0.980 53.861 54.840 0.003 0.000 0.819 114 L CB 2.115 44.182 42.059 0.013 0.000 1.323 114 L HN 0.696 nan 8.230 nan 0.000 0.425 115 G N 1.140 109.958 108.800 0.030 0.000 2.176 115 G HA2 -0.244 3.718 3.960 0.003 0.000 0.252 115 G HA3 -0.244 3.718 3.960 0.003 0.000 0.252 115 G C -0.037 174.885 174.900 0.036 0.000 1.024 115 G CA 0.632 45.752 45.100 0.033 0.000 0.755 115 G HN 0.695 nan 8.290 nan 0.000 0.507 116 S N -1.201 114.522 115.700 0.039 0.000 2.625 116 S HA 0.655 5.126 4.470 0.003 0.000 0.271 116 S C -1.165 173.476 174.600 0.068 0.000 1.161 116 S CA -0.676 57.558 58.200 0.057 0.000 0.820 116 S CB 1.081 64.314 63.200 0.054 0.000 1.137 116 S HN 0.239 nan 8.310 nan 0.000 0.470 117 N N 2.566 121.332 118.700 0.111 0.000 2.609 117 N HA 0.316 5.058 4.740 0.003 0.000 0.234 117 N C -1.461 174.129 175.510 0.133 0.000 1.001 117 N CA -0.163 52.967 53.050 0.134 0.000 0.926 117 N CB 0.626 39.316 38.487 0.338 0.000 1.130 117 N HN 0.621 nan 8.380 nan 0.000 0.510 118 H N 1.118 120.154 119.070 -0.057 0.000 2.547 118 H HA 0.430 4.988 4.556 0.003 0.000 0.342 118 H C -1.267 174.017 175.328 -0.074 0.000 1.048 118 H CA -0.522 55.533 56.048 0.012 0.000 1.204 118 H CB 0.595 30.320 29.762 -0.063 0.000 1.493 118 H HN 0.204 nan 8.280 nan 0.000 0.511 119 F N 3.111 122.883 119.950 -0.296 0.000 2.403 119 F HA 0.174 4.703 4.527 0.002 0.000 0.355 119 F C -0.113 175.616 175.800 -0.119 0.000 1.119 119 F CA -0.937 56.930 58.000 -0.221 0.000 1.007 119 F CB 1.193 40.009 39.000 -0.307 0.000 1.194 119 F HN 0.520 nan 8.300 nan 0.000 0.443 120 D N 5.229 125.685 120.400 0.094 0.000 2.441 120 D HA 0.240 4.882 4.640 0.003 0.000 0.221 120 D C -0.252 176.233 176.300 0.308 0.000 1.156 120 D CA -0.150 53.959 54.000 0.181 0.000 0.896 120 D CB 0.503 41.298 40.800 -0.008 0.000 1.028 120 D HN 0.392 nan 8.370 nan 0.000 0.509 121 L N 3.346 124.763 121.223 0.323 0.000 2.455 121 L HA 0.132 4.473 4.340 0.003 0.000 0.272 121 L C 1.155 178.237 176.870 0.354 0.000 1.174 121 L CA -0.066 54.948 54.840 0.290 0.000 0.869 121 L CB 0.228 42.401 42.059 0.190 0.000 1.130 121 L HN 0.204 nan 8.230 nan 0.000 0.474 122 N N 5.200 124.073 118.700 0.288 0.000 2.427 122 N HA 0.267 5.008 4.740 0.003 0.000 0.269 122 N C -0.751 174.947 175.510 0.314 0.000 1.235 122 N CA 0.077 53.267 53.050 0.234 0.000 0.934 122 N CB 0.551 39.218 38.487 0.300 0.000 1.121 122 N HN 0.414 nan 8.380 nan 0.000 0.480 123 I N 3.873 124.670 120.570 0.378 0.000 2.529 123 I HA 0.230 4.401 4.170 0.003 0.000 0.284 123 I C -2.548 173.768 176.117 0.331 0.000 1.088 123 I CA -2.106 59.382 61.300 0.313 0.000 1.062 123 I CB 2.430 40.590 38.000 0.267 0.000 1.218 123 I HN 0.155 nan 8.210 nan 0.000 0.442 124 P HA 0.064 nan 4.420 nan 0.000 0.261 124 P C 0.895 178.359 177.300 0.273 0.000 1.183 124 P CA 0.904 63.916 63.100 -0.146 0.000 0.761 124 P CB 0.538 31.965 31.700 -0.455 0.000 0.785 125 G N 3.017 112.080 108.800 0.438 0.000 2.159 125 G HA2 -0.242 3.720 3.960 0.003 0.000 0.256 125 G HA3 -0.242 3.720 3.960 0.003 0.000 0.256 125 G C 1.069 176.195 174.900 0.376 0.000 0.977 125 G CA 0.066 45.492 45.100 0.542 0.000 0.652 125 G HN 0.732 nan 8.290 nan 0.000 0.531 126 G N -0.215 108.790 108.800 0.342 0.000 2.920 126 G HA2 0.581 4.542 3.960 0.003 0.000 0.208 126 G HA3 0.581 4.542 3.960 0.003 0.000 0.208 126 G C 1.024 176.108 174.900 0.306 0.000 1.159 126 G CA 1.273 46.556 45.100 0.306 0.000 0.784 126 G HN 2.012 nan 8.290 nan 0.000 0.535 127 G N -1.470 107.509 108.800 0.298 0.000 3.101 127 G HA2 0.011 3.973 3.960 0.003 0.000 0.672 127 G HA3 0.011 3.973 3.960 0.003 0.000 0.672 127 G C 0.330 175.356 174.900 0.211 0.000 1.331 127 G CA -0.251 44.985 45.100 0.227 0.000 0.925 127 G HN 0.334 nan 8.290 nan 0.000 0.596 128 V N 2.644 122.628 119.914 0.116 0.000 2.358 128 V HA 0.333 4.454 4.120 0.003 0.000 0.246 128 V C 2.495 178.597 176.094 0.014 0.000 1.047 128 V CA 3.658 66.021 62.300 0.104 0.000 1.035 128 V CB -0.839 31.017 31.823 0.055 0.000 0.658 128 V HN 2.855 nan 8.190 nan 0.000 0.452 129 G N -1.134 107.483 108.800 -0.304 0.000 2.525 129 G HA2 -0.303 3.659 3.960 0.003 0.000 0.248 129 G HA3 -0.303 3.659 3.960 0.003 0.000 0.248 129 G C 0.600 175.170 174.900 -0.550 0.000 1.238 129 G CA 0.223 44.918 45.100 -0.675 0.000 0.926 129 G HN 0.323 nan 8.290 nan 0.000 0.574 130 L N -0.338 120.668 121.223 -0.361 0.000 1.990 130 L HA 0.105 4.446 4.340 0.003 0.000 0.213 130 L C 1.409 178.012 176.870 -0.444 0.000 1.072 130 L CA 1.721 56.293 54.840 -0.448 0.000 0.755 130 L CB -0.363 41.205 42.059 -0.819 0.000 0.889 130 L HN 0.389 nan 8.230 nan 0.000 0.432 131 F N -1.394 118.563 119.950 0.011 0.000 2.470 131 F HA 0.286 4.815 4.527 0.003 0.000 0.329 131 F C -0.043 175.768 175.800 0.018 0.000 1.072 131 F CA -1.000 57.012 58.000 0.020 0.000 0.989 131 F CB 1.099 40.121 39.000 0.037 0.000 1.193 131 F HN -0.188 nan 8.300 nan 0.000 0.481 132 D N 0.774 121.304 120.400 0.216 0.000 2.375 132 D HA 0.265 4.906 4.640 0.003 0.000 0.259 132 D C 0.490 176.842 176.300 0.086 0.000 1.235 132 D CA -0.359 53.709 54.000 0.114 0.000 0.924 132 D CB 1.091 41.924 40.800 0.055 0.000 1.143 132 D HN 0.646 nan 8.370 nan 0.000 0.529 133 G N 1.160 110.020 108.800 0.100 0.000 3.042 133 G HA2 -0.030 3.932 3.960 0.003 0.000 0.212 133 G HA3 -0.030 3.932 3.960 0.003 0.000 0.212 133 G C 1.356 176.273 174.900 0.028 0.000 1.166 133 G CA 0.114 45.286 45.100 0.119 0.000 0.767 133 G HN 0.584 nan 8.290 nan 0.000 0.546 134 c N 0.107 118.642 118.600 -0.107 0.000 2.464 134 c HA 0.061 4.632 4.570 0.003 0.000 0.278 134 c C 3.035 176.732 174.090 -0.655 0.000 1.375 134 c CA 1.157 57.190 56.329 -0.494 0.000 1.761 134 c CB -0.606 41.754 42.510 -0.250 0.000 1.944 134 c HN 0.401 nan 8.230 nan 0.000 0.509 135 T N 1.936 116.319 114.554 -0.285 0.000 2.737 135 T HA -0.077 4.274 4.350 0.003 0.000 0.265 135 T C -0.341 174.235 174.700 -0.206 0.000 1.038 135 T CA 1.697 63.671 62.100 -0.209 0.000 1.144 135 T CB -1.140 67.678 68.868 -0.083 0.000 0.866 135 T HN 0.396 nan 8.240 nan 0.000 0.434 136 P HA -0.027 nan 4.420 nan 0.000 0.217 136 P C 1.648 178.853 177.300 -0.159 0.000 1.151 136 P CA 0.923 63.997 63.100 -0.044 0.000 0.828 136 P CB -0.014 31.747 31.700 0.101 0.000 0.788 137 Q N -0.943 118.593 119.800 -0.441 0.000 2.050 137 Q HA -0.132 4.209 4.340 0.003 0.000 0.202 137 Q C 0.503 176.185 176.000 -0.530 0.000 0.980 137 Q CA 1.530 56.760 55.803 -0.954 0.000 0.840 137 Q CB -0.001 27.887 28.738 -1.417 0.000 0.898 137 Q HN 0.347 nan 8.270 nan 0.000 0.424 138 F N -4.632 115.166 119.950 -0.252 0.000 2.895 138 F HA 0.551 5.079 4.527 0.003 0.000 0.334 138 F C 0.403 176.146 175.800 -0.095 0.000 1.252 138 F CA -0.055 57.846 58.000 -0.166 0.000 1.056 138 F CB 0.381 39.291 39.000 -0.150 0.000 1.311 138 F HN 0.079 nan 8.300 nan 0.000 0.506 139 G N -0.348 108.400 108.800 -0.086 0.000 2.195 139 G HA2 0.307 4.269 3.960 0.003 0.000 0.224 139 G HA3 0.307 4.269 3.960 0.003 0.000 0.224 139 G C 0.997 175.877 174.900 -0.033 0.000 0.990 139 G CA 0.172 45.267 45.100 -0.008 0.000 0.639 139 G HN 2.010 nan 8.290 nan 0.000 0.514 140 G N -1.276 107.424 108.800 -0.167 0.000 2.663 140 G HA2 0.246 4.207 3.960 0.003 0.000 0.686 140 G HA3 0.246 4.207 3.960 0.003 0.000 0.686 140 G C -0.528 174.421 174.900 0.081 0.000 1.288 140 G CA -0.267 44.765 45.100 -0.115 0.000 0.836 140 G HN 1.181 nan 8.290 nan 0.000 0.584 141 L N 1.676 122.911 121.223 0.021 0.000 2.330 141 L HA 0.653 4.995 4.340 0.003 0.000 0.271 141 L C -1.197 175.656 176.870 -0.029 0.000 1.013 141 L CA -1.826 52.959 54.840 -0.091 0.000 0.816 141 L CB 1.996 43.964 42.059 -0.152 0.000 1.287 141 L HN 0.669 nan 8.230 nan 0.000 0.435 142 P HA 0.551 nan 4.420 nan 0.000 0.276 142 P C -0.289 177.106 177.300 0.158 0.000 1.261 142 P CA -0.026 63.132 63.100 0.097 0.000 0.800 142 P CB 1.439 33.226 31.700 0.145 0.000 1.066 143 G N -1.121 107.768 108.800 0.147 0.000 2.497 143 G HA2 0.352 4.314 3.960 0.003 0.000 0.686 143 G HA3 0.352 4.314 3.960 0.003 0.000 0.686 143 G C -0.688 174.290 174.900 0.130 0.000 1.288 143 G CA -0.373 44.825 45.100 0.164 0.000 0.899 143 G HN 0.611 nan 8.290 nan 0.000 0.608 144 A N 0.077 122.979 122.820 0.138 0.000 2.366 144 A HA 0.692 5.013 4.320 0.003 0.000 0.249 144 A C 1.648 179.298 177.584 0.110 0.000 1.084 144 A CA 1.125 53.237 52.037 0.125 0.000 0.794 144 A CB 0.411 19.497 19.000 0.143 0.000 1.034 144 A HN 1.432 nan 8.150 nan 0.000 0.491 145 R N -0.202 120.346 120.500 0.080 0.000 2.096 145 R HA -0.145 4.197 4.340 0.003 0.000 0.240 145 R C -0.547 175.660 176.300 -0.155 0.000 1.139 145 R CA 1.602 57.675 56.100 -0.044 0.000 0.952 145 R CB -0.262 30.006 30.300 -0.053 0.000 0.854 145 R HN 0.720 nan 8.270 nan 0.000 0.436 146 Y N -1.549 118.815 120.300 0.106 0.000 2.377 146 Y HA 0.388 4.939 4.550 0.003 0.000 0.339 146 Y C 1.143 177.125 175.900 0.137 0.000 1.011 146 Y CA 0.102 58.274 58.100 0.120 0.000 1.093 146 Y CB 2.251 40.762 38.460 0.085 0.000 1.201 146 Y HN 0.369 nan 8.280 nan 0.000 0.455 147 G N 1.023 110.001 108.800 0.297 0.000 2.336 147 G HA2 -0.083 3.879 3.960 0.003 0.000 0.233 147 G HA3 -0.083 3.879 3.960 0.003 0.000 0.233 147 G C 0.842 175.879 174.900 0.229 0.000 1.053 147 G CA 0.213 45.460 45.100 0.244 0.000 0.625 147 G HN 1.793 nan 8.290 nan 0.000 0.511 148 G N 0.649 109.580 108.800 0.219 0.000 2.547 148 G HA2 -0.048 3.913 3.960 0.003 0.000 0.271 148 G HA3 -0.048 3.913 3.960 0.003 0.000 0.271 148 G C 0.666 175.707 174.900 0.236 0.000 1.209 148 G CA 1.475 46.714 45.100 0.232 0.000 0.959 148 G HN 2.154 nan 8.290 nan 0.000 0.563 149 I N -0.915 119.828 120.570 0.289 0.000 3.138 149 I HA 0.581 4.752 4.170 0.003 0.000 0.288 149 I C 1.413 177.711 176.117 0.303 0.000 1.148 149 I CA 0.585 62.055 61.300 0.284 0.000 1.315 149 I CB 1.403 39.592 38.000 0.315 0.000 1.426 149 I HN 0.998 nan 8.210 nan 0.000 0.615 150 S N 0.696 116.553 115.700 0.261 0.000 2.559 150 S HA 0.314 4.786 4.470 0.003 0.000 0.226 150 S C 0.448 175.228 174.600 0.299 0.000 1.030 150 S CA -0.342 58.025 58.200 0.277 0.000 0.956 150 S CB 0.038 63.339 63.200 0.168 0.000 0.900 150 S HN 0.675 nan 8.310 nan 0.000 0.510 151 S N 1.015 116.766 115.700 0.084 0.000 2.536 151 S HA 0.503 4.975 4.470 0.003 0.000 0.287 151 S C 0.388 174.466 174.600 -0.869 0.000 1.101 151 S CA -0.869 57.154 58.200 -0.296 0.000 0.950 151 S CB 2.243 65.347 63.200 -0.162 0.000 1.056 151 S HN 0.324 nan 8.310 nan 0.000 0.481 152 R N 1.503 121.092 120.500 -1.519 0.000 2.105 152 R HA -0.151 4.191 4.340 0.003 0.000 0.239 152 R C 2.149 178.101 176.300 -0.580 0.000 1.135 152 R CA 1.510 56.796 56.100 -1.356 0.000 0.967 152 R CB -0.149 29.630 30.300 -0.868 0.000 0.861 152 R HN 0.745 nan 8.270 nan 0.000 0.442 153 Q N 0.847 120.410 119.800 -0.396 0.000 2.181 153 Q HA -0.217 4.125 4.340 0.003 0.000 0.205 153 Q C 1.260 177.148 176.000 -0.186 0.000 0.980 153 Q CA 1.756 57.422 55.803 -0.227 0.000 0.862 153 Q CB 0.007 28.652 28.738 -0.155 0.000 0.905 153 Q HN 0.521 nan 8.270 nan 0.000 0.429 154 E N -0.603 119.483 120.200 -0.189 0.000 2.333 154 E HA -0.168 4.183 4.350 0.003 0.000 0.198 154 E C 1.976 178.487 176.600 -0.148 0.000 1.007 154 E CA 0.891 57.246 56.400 -0.074 0.000 0.845 154 E CB -0.102 29.607 29.700 0.016 0.000 0.766 154 E HN 0.451 nan 8.360 nan 0.000 0.507 155 c N 1.372 119.733 118.600 -0.397 0.000 2.437 155 c HA -0.071 4.501 4.570 0.003 0.000 0.283 155 c C 1.837 175.735 174.090 -0.320 0.000 1.424 155 c CA 0.047 55.929 56.329 -0.743 0.000 1.782 155 c CB -0.730 41.439 42.510 -0.569 0.000 1.833 155 c HN 0.403 nan 8.230 nan 0.000 0.532 156 D N 1.327 121.640 120.400 -0.146 0.000 2.221 156 D HA -0.097 4.545 4.640 0.003 0.000 0.204 156 D C 2.163 178.481 176.300 0.030 0.000 0.982 156 D CA 1.829 55.796 54.000 -0.056 0.000 0.857 156 D CB -0.291 40.477 40.800 -0.053 0.000 0.934 156 D HN 0.653 nan 8.370 nan 0.000 0.475 157 S N -0.791 114.989 115.700 0.133 0.000 2.575 157 S HA 0.057 4.528 4.470 0.003 0.000 0.215 157 S C 0.571 175.291 174.600 0.199 0.000 0.966 157 S CA -0.551 57.737 58.200 0.147 0.000 0.911 157 S CB -0.219 63.063 63.200 0.137 0.000 0.780 157 S HN -0.131 nan 8.310 nan 0.000 0.514 158 F N 3.716 123.606 119.950 -0.100 0.000 2.450 158 F HA 0.428 4.957 4.527 0.002 0.000 0.339 158 F C -2.016 173.636 175.800 -0.246 0.000 1.146 158 F CA -2.675 55.225 58.000 -0.167 0.000 1.267 158 F CB -0.172 38.724 39.000 -0.174 0.000 1.178 158 F HN 0.007 nan 8.300 nan 0.000 0.585 159 P HA 0.011 nan 4.420 nan 0.000 0.268 159 P C 0.414 177.531 177.300 -0.305 0.000 1.204 159 P CA 0.062 62.966 63.100 -0.328 0.000 0.768 159 P CB 0.821 32.207 31.700 -0.524 0.000 0.842 160 E N 4.557 124.609 120.200 -0.246 0.000 2.113 160 E HA -0.211 4.140 4.350 0.003 0.000 0.210 160 E C -0.763 175.646 176.600 -0.320 0.000 1.040 160 E CA 2.511 58.774 56.400 -0.228 0.000 0.847 160 E CB -2.003 27.593 29.700 -0.175 0.000 0.755 160 E HN 0.491 nan 8.360 nan 0.000 0.459 161 P HA -0.117 nan 4.420 nan 0.000 0.219 161 P C 0.887 177.870 177.300 -0.528 0.000 1.146 161 P CA 1.068 63.825 63.100 -0.570 0.000 0.808 161 P CB 0.045 31.197 31.700 -0.914 0.000 0.779 162 L N -1.555 119.340 121.223 -0.546 0.000 2.529 162 L HA 0.068 4.410 4.340 0.003 0.000 0.223 162 L C 2.097 178.833 176.870 -0.224 0.000 1.113 162 L CA 0.494 55.083 54.840 -0.417 0.000 0.861 162 L CB -0.394 41.433 42.059 -0.387 0.000 1.012 162 L HN -0.075 nan 8.230 nan 0.000 0.461 163 K N 0.795 121.083 120.400 -0.187 0.000 2.032 163 K HA -0.137 4.185 4.320 0.003 0.000 0.209 163 K C -0.475 176.052 176.600 -0.121 0.000 1.048 163 K CA 1.472 57.661 56.287 -0.162 0.000 0.927 163 K CB -1.077 31.341 32.500 -0.138 0.000 0.712 163 K HN 0.267 nan 8.250 nan 0.000 0.441 164 P HA -0.173 nan 4.420 nan 0.000 0.215 164 P C 1.493 178.828 177.300 0.058 0.000 1.153 164 P CA 1.860 64.951 63.100 -0.014 0.000 0.853 164 P CB -0.227 31.451 31.700 -0.036 0.000 0.788 165 G N -0.273 108.518 108.800 -0.015 0.000 2.422 165 G HA2 -0.293 3.669 3.960 0.003 0.000 0.218 165 G HA3 -0.293 3.669 3.960 0.003 0.000 0.218 165 G C 1.962 176.935 174.900 0.122 0.000 1.146 165 G CA 0.916 46.035 45.100 0.031 0.000 0.769 165 G HN 0.342 nan 8.290 nan 0.000 0.547 166 c N 0.227 118.829 118.600 0.003 0.000 2.429 166 c HA -0.029 4.542 4.570 0.003 0.000 0.277 166 c C 2.905 177.096 174.090 0.169 0.000 1.262 166 c CA 1.623 57.952 56.329 0.001 0.000 1.733 166 c CB -0.895 41.399 42.510 -0.360 0.000 2.010 166 c HN 0.566 nan 8.230 nan 0.000 0.483 167 Q N -1.452 118.429 119.800 0.135 0.000 2.172 167 Q HA -0.171 4.171 4.340 0.003 0.000 0.200 167 Q C 1.880 178.070 176.000 0.316 0.000 0.964 167 Q CA 1.695 57.627 55.803 0.215 0.000 0.855 167 Q CB -0.367 28.423 28.738 0.087 0.000 0.918 167 Q HN 0.916 nan 8.270 nan 0.000 0.444 168 W N 2.144 123.519 121.300 0.125 0.000 2.325 168 W HA -0.255 4.406 4.660 0.002 0.000 0.299 168 W C 2.110 178.748 176.519 0.199 0.000 1.215 168 W CA 1.716 59.153 57.345 0.152 0.000 1.244 168 W CB -0.059 29.460 29.460 0.098 0.000 1.140 168 W HN -0.023 nan 8.180 nan 0.000 0.523 169 R N -0.557 120.094 120.500 0.252 0.000 2.127 169 R HA -0.195 4.147 4.340 0.003 0.000 0.238 169 R C 1.535 177.682 176.300 -0.255 0.000 1.134 169 R CA 1.864 57.935 56.100 -0.048 0.000 0.975 169 R CB -0.764 29.497 30.300 -0.065 0.000 0.865 169 R HN 0.300 nan 8.270 nan 0.000 0.447 170 F N -0.202 119.755 119.950 0.011 0.000 2.727 170 F HA 0.183 4.712 4.527 0.002 0.000 0.302 170 F C 0.999 176.764 175.800 -0.059 0.000 1.097 170 F CA -0.288 57.697 58.000 -0.025 0.000 1.330 170 F CB 0.374 39.364 39.000 -0.017 0.000 1.084 170 F HN -0.025 nan 8.300 nan 0.000 0.578 171 D N -1.084 119.353 120.400 0.061 0.000 2.838 171 D HA -0.067 4.575 4.640 0.003 0.000 0.245 171 D C 1.654 177.926 176.300 -0.045 0.000 1.424 171 D CA 0.009 54.027 54.000 0.029 0.000 1.214 171 D CB -1.055 39.798 40.800 0.088 0.000 0.937 171 D HN 0.108 nan 8.370 nan 0.000 0.232 172 W N 0.664 121.788 121.300 -0.293 0.000 2.321 172 W HA -0.231 4.430 4.660 0.002 0.000 0.306 172 W C 1.923 178.223 176.519 -0.364 0.000 1.217 172 W CA 1.391 58.556 57.345 -0.300 0.000 1.257 172 W CB -0.252 29.030 29.460 -0.297 0.000 1.145 172 W HN -0.001 nan 8.180 nan 0.000 0.509 173 F N 1.235 120.868 119.950 -0.528 0.000 2.661 173 F HA -0.018 4.511 4.527 0.002 0.000 0.298 173 F C 1.335 176.864 175.800 -0.452 0.000 1.137 173 F CA 1.297 58.948 58.000 -0.582 0.000 1.454 173 F CB -0.518 37.918 39.000 -0.941 0.000 1.103 173 F HN -0.073 nan 8.300 nan 0.000 0.577 174 Q N 1.099 120.707 119.800 -0.320 0.000 2.435 174 Q HA -0.351 3.991 4.340 0.003 0.000 0.286 174 Q C 0.303 176.108 176.000 -0.325 0.000 1.229 174 Q CA 1.035 56.666 55.803 -0.287 0.000 0.884 174 Q CB -2.638 25.907 28.738 -0.321 0.000 1.245 174 Q HN 0.671 nan 8.270 nan 0.000 0.488 175 N N -1.933 116.562 118.700 -0.340 0.000 2.696 175 N HA -0.229 4.513 4.740 0.003 0.000 0.249 175 N C -0.298 174.987 175.510 -0.376 0.000 1.090 175 N CA 1.111 53.943 53.050 -0.362 0.000 0.716 175 N CB -0.724 37.618 38.487 -0.243 0.000 1.020 175 N HN 0.634 nan 8.380 nan 0.000 0.548 176 A N 0.245 122.630 122.820 -0.725 0.000 2.546 176 A HA 0.186 4.508 4.320 0.003 0.000 0.243 176 A C 0.242 177.598 177.584 -0.379 0.000 1.063 176 A CA 0.378 51.972 52.037 -0.738 0.000 0.757 176 A CB 0.200 18.401 19.000 -1.331 0.000 0.991 176 A HN 0.431 nan 8.150 nan 0.000 0.503 177 D N 2.321 122.606 120.400 -0.192 0.000 2.396 177 D HA 0.233 4.875 4.640 0.003 0.000 0.225 177 D C -0.229 176.079 176.300 0.013 0.000 1.121 177 D CA 0.138 54.119 54.000 -0.032 0.000 0.853 177 D CB -0.085 40.708 40.800 -0.011 0.000 1.043 177 D HN 0.475 nan 8.370 nan 0.000 0.500 178 N N 2.924 121.690 118.700 0.111 0.000 2.705 178 N HA -0.123 4.619 4.740 0.003 0.000 0.255 178 N C -2.308 173.281 175.510 0.131 0.000 1.008 178 N CA 0.361 53.504 53.050 0.156 0.000 0.742 178 N CB -1.091 37.479 38.487 0.138 0.000 0.906 178 N HN 0.485 nan 8.380 nan 0.000 0.541 179 P HA 0.087 nan 4.420 nan 0.000 0.271 179 P C 0.319 177.838 177.300 0.364 0.000 1.216 179 P CA -0.078 63.104 63.100 0.136 0.000 0.776 179 P CB 0.850 32.488 31.700 -0.103 0.000 0.881 180 S N 2.669 118.504 115.700 0.224 0.000 2.645 180 S HA 0.766 5.237 4.470 0.003 0.000 0.266 180 S C -0.175 174.558 174.600 0.222 0.000 1.258 180 S CA -0.314 57.923 58.200 0.063 0.000 0.990 180 S CB 0.108 63.279 63.200 -0.048 0.000 0.967 180 S HN 0.522 nan 8.310 nan 0.000 0.556 181 F N -2.648 117.358 119.950 0.093 0.000 2.773 181 F HA 0.699 5.228 4.527 0.003 0.000 0.314 181 F C -0.689 175.138 175.800 0.044 0.000 1.160 181 F CA -0.882 57.123 58.000 0.008 0.000 0.920 181 F CB 0.843 39.713 39.000 -0.217 0.000 1.323 181 F HN 0.771 nan 8.300 nan 0.000 0.457 182 T N -0.033 114.689 114.554 0.278 0.000 2.945 182 T HA 0.868 5.219 4.350 0.003 0.000 0.286 182 T C -1.001 173.933 174.700 0.391 0.000 1.025 182 T CA -0.578 61.656 62.100 0.222 0.000 1.039 182 T CB 1.945 70.860 68.868 0.078 0.000 1.068 182 T HN 1.307 nan 8.240 nan 0.000 0.497 183 F N -1.585 118.433 119.950 0.113 0.000 2.678 183 F HA 0.843 5.371 4.527 0.003 0.000 0.308 183 F C -1.496 174.369 175.800 0.109 0.000 1.118 183 F CA -1.053 56.984 58.000 0.062 0.000 0.959 183 F CB 1.579 40.569 39.000 -0.018 0.000 1.305 183 F HN 0.503 nan 8.300 nan 0.000 0.443 184 E N 1.537 121.854 120.200 0.195 0.000 2.356 184 E HA 0.301 4.653 4.350 0.003 0.000 0.275 184 E C -1.517 175.228 176.600 0.242 0.000 0.904 184 E CA -0.997 55.483 56.400 0.134 0.000 0.757 184 E CB 3.042 32.782 29.700 0.066 0.000 1.232 184 E HN 0.843 nan 8.360 nan 0.000 0.442 185 R N 1.142 121.751 120.500 0.181 0.000 2.543 185 R HA 0.404 4.745 4.340 0.003 0.000 0.277 185 R C -0.086 176.123 176.300 -0.152 0.000 1.074 185 R CA -0.260 55.713 56.100 -0.212 0.000 1.076 185 R CB 0.537 30.545 30.300 -0.486 0.000 0.993 185 R HN 0.372 nan 8.270 nan 0.000 0.459 186 V N 0.507 120.250 119.914 -0.285 0.000 3.130 186 V HA 0.362 4.484 4.120 0.003 0.000 0.310 186 V C -0.734 175.250 176.094 -0.183 0.000 1.158 186 V CA -1.217 61.023 62.300 -0.100 0.000 1.029 186 V CB 1.628 33.415 31.823 -0.059 0.000 1.057 186 V HN 0.903 nan 8.190 nan 0.000 0.436 187 Q N 0.573 120.364 119.800 -0.016 0.000 2.330 187 Q HA 0.204 4.545 4.340 0.003 0.000 0.279 187 Q C -0.433 175.496 176.000 -0.118 0.000 1.024 187 Q CA -0.248 55.537 55.803 -0.029 0.000 0.900 187 Q CB 0.768 29.533 28.738 0.045 0.000 1.221 187 Q HN 0.955 nan 8.270 nan 0.000 0.396 188 c N 7.070 125.584 118.600 -0.143 0.000 2.648 188 c HA 0.275 4.846 4.570 0.003 0.000 0.419 188 c C -1.834 172.162 174.090 -0.157 0.000 1.352 188 c CA -1.150 55.073 56.329 -0.178 0.000 1.816 188 c CB -0.500 41.920 42.510 -0.149 0.000 2.598 188 c HN 0.708 nan 8.230 nan 0.000 0.598 189 P HA 0.100 nan 4.420 nan 0.000 0.272 189 P C 0.505 177.745 177.300 -0.100 0.000 1.223 189 P CA 0.193 63.175 63.100 -0.196 0.000 0.784 189 P CB 0.616 32.055 31.700 -0.435 0.000 0.923 190 E N 1.780 121.978 120.200 -0.002 0.000 2.160 190 E HA -0.195 4.157 4.350 0.003 0.000 0.195 190 E C 1.455 178.114 176.600 0.098 0.000 0.991 190 E CA 1.531 57.960 56.400 0.047 0.000 0.810 190 E CB -0.362 29.378 29.700 0.068 0.000 0.742 190 E HN 0.517 nan 8.360 nan 0.000 0.466 191 E N 0.638 120.931 120.200 0.156 0.000 2.153 191 E HA -0.078 4.274 4.350 0.003 0.000 0.194 191 E C 2.221 179.020 176.600 0.332 0.000 0.988 191 E CA 0.494 57.077 56.400 0.304 0.000 0.811 191 E CB -0.258 29.787 29.700 0.575 0.000 0.746 191 E HN 0.235 nan 8.360 nan 0.000 0.466 192 L N -0.295 121.024 121.223 0.161 0.000 2.072 192 L HA -0.105 4.237 4.340 0.003 0.000 0.205 192 L C 2.164 179.156 176.870 0.203 0.000 1.079 192 L CA 0.625 55.573 54.840 0.180 0.000 0.752 192 L CB -0.333 41.636 42.059 -0.151 0.000 0.906 192 L HN 0.057 nan 8.230 nan 0.000 0.436 193 V N 0.236 120.208 119.914 0.096 0.000 2.490 193 V HA -0.248 3.874 4.120 0.003 0.000 0.250 193 V C 2.677 178.849 176.094 0.131 0.000 1.061 193 V CA 1.623 63.972 62.300 0.082 0.000 1.064 193 V CB -0.869 30.974 31.823 0.034 0.000 0.670 193 V HN 0.468 nan 8.190 nan 0.000 0.461 194 A N -0.372 122.540 122.820 0.153 0.000 2.067 194 A HA -0.124 4.197 4.320 0.003 0.000 0.219 194 A C 2.354 180.055 177.584 0.195 0.000 1.158 194 A CA 1.098 53.231 52.037 0.161 0.000 0.661 194 A CB -0.279 18.803 19.000 0.137 0.000 0.801 194 A HN 0.410 nan 8.150 nan 0.000 0.452 195 R N -0.631 120.003 120.500 0.224 0.000 2.090 195 R HA -0.022 4.320 4.340 0.003 0.000 0.219 195 R C 2.276 178.736 176.300 0.266 0.000 1.100 195 R CA 1.890 58.126 56.100 0.227 0.000 0.991 195 R CB -1.179 29.283 30.300 0.270 0.000 0.893 195 R HN 0.695 nan 8.270 nan 0.000 0.443 196 T N -3.511 111.115 114.554 0.120 0.000 3.044 196 T HA 0.169 4.521 4.350 0.003 0.000 0.255 196 T C 1.500 176.277 174.700 0.129 0.000 1.073 196 T CA 0.900 63.031 62.100 0.051 0.000 1.125 196 T CB 0.390 69.176 68.868 -0.136 0.000 0.908 196 T HN 0.367 nan 8.240 nan 0.000 0.480 197 G N 0.457 109.325 108.800 0.114 0.000 2.179 197 G HA2 -0.275 3.687 3.960 0.003 0.000 0.260 197 G HA3 -0.275 3.687 3.960 0.003 0.000 0.260 197 G C 0.301 175.105 174.900 -0.159 0.000 0.977 197 G CA 0.043 45.110 45.100 -0.055 0.000 0.641 197 G HN 0.889 nan 8.290 nan 0.000 0.533 198 c N 1.005 119.534 118.600 -0.119 0.000 2.273 198 c HA 0.875 5.447 4.570 0.003 0.000 0.328 198 c C 0.433 174.465 174.090 -0.097 0.000 1.275 198 c CA -0.811 55.435 56.329 -0.138 0.000 1.704 198 c CB 0.558 42.992 42.510 -0.126 0.000 2.326 198 c HN 0.695 nan 8.230 nan 0.000 0.517 199 R N 4.602 125.026 120.500 -0.126 0.000 2.532 199 R HA 0.536 4.878 4.340 0.003 0.000 0.297 199 R C -0.641 175.554 176.300 -0.175 0.000 0.984 199 R CA -0.309 55.725 56.100 -0.110 0.000 0.884 199 R CB 0.656 30.915 30.300 -0.068 0.000 1.182 199 R HN 0.840 nan 8.270 nan 0.000 0.442 200 R N 2.621 123.034 120.500 -0.146 0.000 2.539 200 R HA 0.163 4.505 4.340 0.003 0.000 0.275 200 R C 0.463 176.699 176.300 -0.106 0.000 1.077 200 R CA -0.543 55.455 56.100 -0.171 0.000 1.097 200 R CB 0.474 30.717 30.300 -0.095 0.000 1.018 200 R HN 0.677 nan 8.270 nan 0.000 0.483 201 H N 1.335 120.404 119.070 -0.003 0.000 2.491 201 H HA -0.097 4.460 4.556 0.003 0.000 0.290 201 H C 0.870 176.220 175.328 0.036 0.000 1.050 201 H CA 1.274 57.327 56.048 0.008 0.000 1.309 201 H CB 0.123 29.885 29.762 -0.001 0.000 1.392 201 H HN 0.633 nan 8.280 nan 0.000 0.554 202 D N -0.379 120.122 120.400 0.168 0.000 2.328 202 D HA -0.061 4.581 4.640 0.003 0.000 0.221 202 D C 1.238 177.699 176.300 0.268 0.000 1.072 202 D CA -0.009 54.106 54.000 0.192 0.000 0.850 202 D CB -0.071 40.858 40.800 0.215 0.000 0.922 202 D HN 0.034 nan 8.370 nan 0.000 0.516 203 D N 1.220 121.721 120.400 0.168 0.000 2.117 203 D HA -0.080 4.562 4.640 0.003 0.000 0.197 203 D C 2.317 178.751 176.300 0.222 0.000 0.987 203 D CA 1.863 55.958 54.000 0.160 0.000 0.829 203 D CB -0.499 40.317 40.800 0.026 0.000 0.961 203 D HN 0.330 nan 8.370 nan 0.000 0.460 204 G N -0.266 108.617 108.800 0.138 0.000 2.462 204 G HA2 -0.211 3.751 3.960 0.003 0.000 0.220 204 G HA3 -0.211 3.751 3.960 0.003 0.000 0.220 204 G C 1.650 176.596 174.900 0.077 0.000 1.121 204 G CA 0.991 46.147 45.100 0.094 0.000 0.758 204 G HN 0.413 nan 8.290 nan 0.000 0.559 205 G N -0.137 108.704 108.800 0.069 0.000 2.470 205 G HA2 0.074 4.036 3.960 0.003 0.000 0.220 205 G HA3 0.074 4.036 3.960 0.003 0.000 0.220 205 G C 0.481 175.227 174.900 -0.256 0.000 1.121 205 G CA 0.015 45.048 45.100 -0.113 0.000 0.766 205 G HN 0.312 nan 8.290 nan 0.000 0.553 206 F N 0.169 120.109 119.950 -0.018 0.000 2.375 206 F HA 0.692 5.220 4.527 0.003 0.000 0.317 206 F C 0.666 176.452 175.800 -0.024 0.000 1.124 206 F CA -0.484 57.501 58.000 -0.025 0.000 1.050 206 F CB 1.281 40.254 39.000 -0.045 0.000 1.314 206 F HN 0.131 nan 8.300 nan 0.000 0.511 207 A N -0.332 122.582 122.820 0.158 0.000 2.437 207 A HA 1.040 5.362 4.320 0.003 0.000 0.288 207 A C -0.768 176.856 177.584 0.068 0.000 1.201 207 A CA -0.051 52.034 52.037 0.079 0.000 0.795 207 A CB 1.277 20.302 19.000 0.040 0.000 1.359 207 A HN 1.594 nan 8.150 nan 0.000 0.435 208 V N 0.000 119.939 119.914 0.042 0.000 2.409 208 V HA 0.000 4.122 4.120 0.003 0.000 0.244 208 V CA 0.000 nan 62.300 nan 0.000 1.235 208 V CB 0.000 nan 31.823 nan 0.000 1.184 208 V HN 0.000 nan 8.190 nan 0.000 0.556