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 3ell_1_B DATA FIRST_RESID 2 DATA SEQUENCE SISISYSTTY SGWTVADYLA DWSAYFGDVN HRPGQVVDGS NTGGFNPGPF DATA SEQUENCE DGSQYALKST ASDAAFIAGG DLHYTLFSNP SHTLWGKLDS IALGDTLTGG DATA SEQUENCE ASSGGYALDS QEVSFSNLGL DSPIAQGRDG TVHKVVYGLM SGDSSALQGQ DATA SEQUENCE IDALLKAVDP SLSINSTFDQ LAAAGVAHAT PAA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.635 174.600 0.058 0.000 1.055 2 S CA 0.000 58.226 58.200 0.044 0.000 1.107 2 S CB 0.000 63.225 63.200 0.041 0.000 0.593 3 I N 1.644 122.252 120.570 0.062 0.000 2.752 3 I HA 0.429 4.643 4.170 0.073 0.000 0.287 3 I C 0.010 176.190 176.117 0.105 0.000 1.188 3 I CA 0.534 61.886 61.300 0.087 0.000 1.427 3 I CB 1.002 39.057 38.000 0.092 0.000 1.365 3 I HN 0.807 nan 8.210 nan 0.000 0.585 4 S N 7.404 123.181 115.700 0.128 0.000 2.502 4 S HA 0.636 5.150 4.470 0.073 0.000 0.304 4 S C -0.737 173.951 174.600 0.146 0.000 1.097 4 S CA -0.739 57.554 58.200 0.155 0.000 1.045 4 S CB 0.824 64.121 63.200 0.161 0.000 1.019 4 S HN 0.490 nan 8.310 nan 0.000 0.481 5 I N 3.050 123.701 120.570 0.134 0.000 2.474 5 I HA 0.446 4.660 4.170 0.073 0.000 0.294 5 I C -0.103 176.065 176.117 0.086 0.000 1.005 5 I CA -0.587 60.748 61.300 0.058 0.000 1.113 5 I CB 2.215 40.282 38.000 0.112 0.000 1.289 5 I HN 0.511 nan 8.210 nan 0.000 0.436 6 S N 5.413 121.077 115.700 -0.059 0.000 2.473 6 S HA 0.738 5.252 4.470 0.073 0.000 0.307 6 S C -1.334 173.148 174.600 -0.196 0.000 1.094 6 S CA -0.419 57.738 58.200 -0.072 0.000 1.070 6 S CB 0.803 63.936 63.200 -0.112 0.000 1.019 6 S HN 0.453 nan 8.310 nan 0.000 0.480 7 Y N 1.119 121.209 120.300 -0.351 0.000 2.513 7 Y HA 0.701 5.294 4.550 0.072 0.000 0.340 7 Y C -0.319 175.359 175.900 -0.369 0.000 1.055 7 Y CA -1.169 56.593 58.100 -0.564 0.000 1.020 7 Y CB 0.733 38.560 38.460 -1.055 0.000 1.301 7 Y HN 0.443 nan 8.280 nan 0.000 0.453 8 S N 1.274 116.794 115.700 -0.300 0.000 2.549 8 S HA 0.036 4.550 4.470 0.073 0.000 0.283 8 S C 1.262 175.721 174.600 -0.235 0.000 1.320 8 S CA 0.439 58.483 58.200 -0.260 0.000 1.058 8 S CB 0.902 64.011 63.200 -0.151 0.000 0.882 8 S HN 1.001 nan 8.310 nan 0.000 0.498 9 T N 3.917 118.311 114.554 -0.267 0.000 2.996 9 T HA -0.087 4.307 4.350 0.073 0.000 0.271 9 T C 1.647 176.261 174.700 -0.143 0.000 1.126 9 T CA 2.018 64.033 62.100 -0.143 0.000 1.103 9 T CB -0.645 68.144 68.868 -0.131 0.000 0.870 9 T HN 0.805 nan 8.240 nan 0.000 0.528 10 T N 0.475 114.835 114.554 -0.323 0.000 2.803 10 T HA -0.098 4.296 4.350 0.073 0.000 0.269 10 T C 0.716 174.984 174.700 -0.720 0.000 1.052 10 T CA 1.258 63.034 62.100 -0.540 0.000 1.136 10 T CB -0.312 68.082 68.868 -0.790 0.000 0.864 10 T HN 0.643 nan 8.240 nan 0.000 0.467 11 Y N 0.326 120.481 120.300 -0.242 0.000 2.607 11 Y HA 0.381 4.977 4.550 0.077 0.000 0.266 11 Y C 2.296 178.241 175.900 0.076 0.000 1.178 11 Y CA -0.584 57.277 58.100 -0.398 0.000 1.226 11 Y CB -0.048 37.991 38.460 -0.701 0.000 1.144 11 Y HN 0.034 nan 8.280 nan 0.000 0.528 12 S N 0.380 116.243 115.700 0.272 0.000 2.392 12 S HA -0.232 4.282 4.470 0.073 0.000 0.232 12 S C 2.179 176.966 174.600 0.312 0.000 1.041 12 S CA 1.816 60.221 58.200 0.342 0.000 1.026 12 S CB -0.496 62.871 63.200 0.278 0.000 0.845 12 S HN 0.746 nan 8.310 nan 0.000 0.465 13 G N -1.310 107.717 108.800 0.379 0.000 3.189 13 G HA2 0.216 4.220 3.960 0.073 0.000 0.225 13 G HA3 0.216 4.220 3.960 0.073 0.000 0.225 13 G C -0.309 174.820 174.900 0.383 0.000 1.159 13 G CA -0.512 44.773 45.100 0.308 0.000 0.763 13 G HN 0.264 nan 8.290 nan 0.000 0.549 14 W N 1.583 123.024 121.300 0.234 0.000 2.303 14 W HA 0.506 5.208 4.660 0.071 0.000 0.334 14 W C 0.999 177.564 176.519 0.075 0.000 1.197 14 W CA -0.725 56.766 57.345 0.243 0.000 1.262 14 W CB 0.769 30.507 29.460 0.464 0.000 1.153 14 W HN -0.016 nan 8.180 nan 0.000 0.596 15 T N -1.999 112.681 114.554 0.210 0.000 2.902 15 T HA 0.286 4.680 4.350 0.073 0.000 0.280 15 T C 0.784 175.378 174.700 -0.176 0.000 0.992 15 T CA -0.779 61.275 62.100 -0.077 0.000 1.015 15 T CB 1.088 69.927 68.868 -0.049 0.000 1.044 15 T HN 0.206 nan 8.240 nan 0.000 0.520 16 V N 1.662 121.302 119.914 -0.456 0.000 2.343 16 V HA -0.124 4.039 4.120 0.073 0.000 0.247 16 V C 3.114 179.243 176.094 0.057 0.000 1.051 16 V CA 2.315 64.425 62.300 -0.316 0.000 1.036 16 V CB -1.659 30.018 31.823 -0.243 0.000 0.654 16 V HN 1.081 nan 8.190 nan 0.000 0.451 17 A N -0.114 122.709 122.820 0.005 0.000 1.902 17 A HA -0.257 4.107 4.320 0.073 0.000 0.217 17 A C 2.006 179.659 177.584 0.114 0.000 1.181 17 A CA 2.073 54.136 52.037 0.042 0.000 0.623 17 A CB -0.622 18.376 19.000 -0.003 0.000 0.818 17 A HN 0.536 nan 8.150 nan 0.000 0.443 18 D N -1.938 118.553 120.400 0.152 0.000 2.178 18 D HA -0.121 4.563 4.640 0.073 0.000 0.202 18 D C 1.636 178.189 176.300 0.422 0.000 0.974 18 D CA 1.365 55.487 54.000 0.204 0.000 0.841 18 D CB -0.362 40.503 40.800 0.109 0.000 0.953 18 D HN 0.635 nan 8.370 nan 0.000 0.478 19 Y N 1.341 121.938 120.300 0.495 0.000 2.200 19 Y HA -0.090 4.502 4.550 0.069 0.000 0.290 19 Y C 2.129 178.225 175.900 0.326 0.000 1.137 19 Y CA 1.192 59.579 58.100 0.479 0.000 1.163 19 Y CB -0.359 38.303 38.460 0.336 0.000 0.988 19 Y HN -0.119 nan 8.280 nan 0.000 0.518 20 L N -0.223 121.112 121.223 0.186 0.000 2.083 20 L HA -0.205 4.179 4.340 0.073 0.000 0.209 20 L C 2.772 179.705 176.870 0.106 0.000 1.083 20 L CA 1.148 56.050 54.840 0.104 0.000 0.752 20 L CB -0.961 41.163 42.059 0.108 0.000 0.899 20 L HN 0.359 nan 8.230 nan 0.000 0.433 21 A N -0.193 122.689 122.820 0.103 0.000 1.902 21 A HA -0.277 4.087 4.320 0.073 0.000 0.217 21 A C 1.946 179.594 177.584 0.107 0.000 1.181 21 A CA 2.118 54.209 52.037 0.091 0.000 0.623 21 A CB -0.577 18.465 19.000 0.070 0.000 0.818 21 A HN 0.417 nan 8.150 nan 0.000 0.443 22 D N -1.821 118.664 120.400 0.140 0.000 2.097 22 D HA -0.184 4.500 4.640 0.073 0.000 0.197 22 D C 1.652 178.074 176.300 0.204 0.000 0.984 22 D CA 1.479 55.606 54.000 0.212 0.000 0.826 22 D CB -0.291 40.745 40.800 0.394 0.000 0.973 22 D HN 0.618 nan 8.370 nan 0.000 0.460 23 W N 0.591 121.776 121.300 -0.191 0.000 2.358 23 W HA -0.134 4.574 4.660 0.079 0.000 0.303 23 W C 2.555 179.107 176.519 0.056 0.000 1.208 23 W CA 1.793 59.045 57.345 -0.155 0.000 1.274 23 W CB -0.623 28.577 29.460 -0.434 0.000 1.138 23 W HN -0.092 nan 8.180 nan 0.000 0.515 24 S N 0.078 115.901 115.700 0.205 0.000 2.399 24 S HA -0.169 4.345 4.470 0.073 0.000 0.231 24 S C 1.984 176.557 174.600 -0.045 0.000 1.022 24 S CA 1.601 59.829 58.200 0.047 0.000 0.983 24 S CB -0.753 62.546 63.200 0.164 0.000 0.803 24 S HN 0.357 nan 8.310 nan 0.000 0.480 25 A N -0.252 122.565 122.820 -0.004 0.000 1.902 25 A HA -0.013 4.351 4.320 0.073 0.000 0.217 25 A C 1.895 179.406 177.584 -0.121 0.000 1.181 25 A CA 1.406 53.409 52.037 -0.056 0.000 0.623 25 A CB -0.938 18.026 19.000 -0.060 0.000 0.818 25 A HN 0.673 nan 8.150 nan 0.000 0.443 26 Y N -2.181 118.015 120.300 -0.174 0.000 2.263 26 Y HA -0.071 4.522 4.550 0.072 0.000 0.292 26 Y C 2.088 177.827 175.900 -0.269 0.000 1.130 26 Y CA 1.585 59.566 58.100 -0.199 0.000 1.179 26 Y CB -0.339 37.997 38.460 -0.208 0.000 0.998 26 Y HN 0.429 nan 8.280 nan 0.000 0.532 27 F N -0.097 119.578 119.950 -0.457 0.000 2.163 27 F HA 0.175 4.751 4.527 0.081 0.000 0.297 27 F C 1.781 177.423 175.800 -0.263 0.000 1.094 27 F CA 1.270 58.965 58.000 -0.510 0.000 1.290 27 F CB -0.475 37.888 39.000 -1.061 0.000 1.017 27 F HN 0.138 nan 8.300 nan 0.000 0.483 28 G N 0.267 109.065 108.800 -0.003 0.000 2.512 28 G HA2 -0.299 3.705 3.960 0.073 0.000 0.254 28 G HA3 -0.299 3.705 3.960 0.073 0.000 0.254 28 G C -1.184 173.778 174.900 0.104 0.000 1.199 28 G CA 0.078 45.168 45.100 -0.016 0.000 0.941 28 G HN 0.545 nan 8.290 nan 0.000 0.569 29 D N -0.224 120.186 120.400 0.018 0.000 2.593 29 D HA 0.502 5.186 4.640 0.073 0.000 0.251 29 D C 1.354 177.661 176.300 0.013 0.000 1.140 29 D CA 0.185 54.219 54.000 0.057 0.000 0.855 29 D CB 1.530 42.345 40.800 0.024 0.000 1.267 29 D HN 1.174 nan 8.370 nan 0.000 0.532 30 V N 1.850 121.805 119.914 0.067 0.000 3.573 30 V HA 0.176 4.340 4.120 0.073 0.000 0.270 30 V C 0.789 176.930 176.094 0.079 0.000 1.221 30 V CA 0.456 62.776 62.300 0.033 0.000 1.163 30 V CB -1.362 30.512 31.823 0.085 0.000 0.847 30 V HN 0.762 nan 8.190 nan 0.000 0.468 31 N N 1.299 120.053 118.700 0.090 0.000 2.756 31 N HA -0.296 4.488 4.740 0.073 0.000 0.248 31 N C -0.123 175.476 175.510 0.149 0.000 1.062 31 N CA 1.139 54.247 53.050 0.097 0.000 0.696 31 N CB -2.574 35.943 38.487 0.051 0.000 0.946 31 N HN 0.998 nan 8.380 nan 0.000 0.548 32 H N 0.658 119.798 119.070 0.118 0.000 2.820 32 H HA 0.414 5.017 4.556 0.078 0.000 0.248 32 H C 0.275 175.742 175.328 0.232 0.000 1.714 32 H CA -0.169 55.984 56.048 0.175 0.000 1.334 32 H CB 0.166 30.066 29.762 0.230 0.000 1.693 32 H HN 0.233 nan 8.280 nan 0.000 0.548 33 R N 2.950 123.536 120.500 0.143 0.000 2.855 33 R HA 0.335 4.719 4.340 0.073 0.000 0.266 33 R C -2.794 173.523 176.300 0.028 0.000 1.034 33 R CA -2.390 53.794 56.100 0.140 0.000 0.944 33 R CB 1.001 31.387 30.300 0.145 0.000 1.219 33 R HN 0.392 nan 8.270 nan 0.000 0.474 34 P HA -0.042 nan 4.420 nan 0.000 0.262 34 P C 0.456 177.769 177.300 0.021 0.000 1.182 34 P CA 1.276 64.383 63.100 0.012 0.000 0.761 34 P CB 0.380 32.100 31.700 0.033 0.000 0.795 35 G N 2.574 111.387 108.800 0.021 0.000 2.189 35 G HA2 -0.273 3.731 3.960 0.073 0.000 0.267 35 G HA3 -0.273 3.731 3.960 0.073 0.000 0.267 35 G C 0.662 175.572 174.900 0.018 0.000 0.975 35 G CA -0.025 45.090 45.100 0.025 0.000 0.644 35 G HN 0.568 nan 8.290 nan 0.000 0.537 36 Q N -0.747 119.056 119.800 0.004 0.000 2.139 36 Q HA 0.369 4.752 4.340 0.073 0.000 0.219 36 Q C 0.162 176.148 176.000 -0.024 0.000 0.805 36 Q CA 0.225 56.029 55.803 0.002 0.000 1.024 36 Q CB 1.666 30.413 28.738 0.016 0.000 1.163 36 Q HN 0.465 nan 8.270 nan 0.000 0.485 37 V N 1.441 121.326 119.914 -0.048 0.000 2.304 37 V HA 0.242 4.406 4.120 0.073 0.000 0.278 37 V C 0.652 176.755 176.094 0.016 0.000 1.018 37 V CA -0.179 62.076 62.300 -0.074 0.000 0.814 37 V CB 1.625 33.303 31.823 -0.241 0.000 1.021 37 V HN -0.075 nan 8.190 nan 0.000 0.440 38 V N 2.510 122.446 119.914 0.037 0.000 3.451 38 V HA 0.271 4.435 4.120 0.073 0.000 0.288 38 V C 0.120 176.259 176.094 0.075 0.000 1.502 38 V CA 0.267 62.605 62.300 0.063 0.000 1.026 38 V CB 0.379 32.231 31.823 0.048 0.000 0.840 38 V HN 0.946 nan 8.190 nan 0.000 0.437 39 D N -1.210 119.232 120.400 0.070 0.000 2.759 39 D HA 0.334 5.018 4.640 0.073 0.000 0.321 39 D C 1.015 177.365 176.300 0.083 0.000 1.267 39 D CA 0.203 54.249 54.000 0.077 0.000 0.933 39 D CB 0.829 41.663 40.800 0.056 0.000 1.431 39 D HN -0.092 nan 8.370 nan 0.000 0.504 40 G N -1.042 107.805 108.800 0.078 0.000 3.061 40 G HA2 0.038 4.042 3.960 0.073 0.000 0.208 40 G HA3 0.038 4.042 3.960 0.073 0.000 0.208 40 G C 1.012 175.944 174.900 0.054 0.000 1.175 40 G CA 0.740 45.886 45.100 0.077 0.000 0.812 40 G HN 0.523 nan 8.290 nan 0.000 0.523 41 S N 1.079 116.806 115.700 0.045 0.000 2.453 41 S HA -0.087 4.426 4.470 0.073 0.000 0.231 41 S C 1.518 176.135 174.600 0.030 0.000 1.005 41 S CA 1.056 59.270 58.200 0.024 0.000 0.949 41 S CB -0.083 63.126 63.200 0.014 0.000 0.774 41 S HN 0.461 nan 8.310 nan 0.000 0.510 42 N N 0.387 119.131 118.700 0.074 0.000 2.387 42 N HA 0.065 4.849 4.740 0.073 0.000 0.259 42 N C 0.583 176.261 175.510 0.281 0.000 1.369 42 N CA 0.467 53.594 53.050 0.129 0.000 0.867 42 N CB -0.269 38.288 38.487 0.118 0.000 1.341 42 N HN 0.449 nan 8.380 nan 0.000 0.495 43 T N -3.892 110.799 114.554 0.229 0.000 3.044 43 T HA 0.425 4.819 4.350 0.073 0.000 0.255 43 T C 1.121 175.958 174.700 0.229 0.000 1.073 43 T CA 0.615 62.916 62.100 0.334 0.000 1.125 43 T CB -0.101 68.931 68.868 0.273 0.000 0.908 43 T HN 0.539 nan 8.240 nan 0.000 0.480 44 G N 0.150 108.974 108.800 0.040 0.000 2.741 44 G HA2 0.335 4.339 3.960 0.073 0.000 0.222 44 G HA3 0.335 4.339 3.960 0.073 0.000 0.222 44 G C -0.087 174.698 174.900 -0.193 0.000 1.364 44 G CA -0.418 44.530 45.100 -0.254 0.000 0.866 44 G HN 1.437 nan 8.290 nan 0.000 0.555 45 G N -2.028 106.484 108.800 -0.480 0.000 2.720 45 G HA2 0.746 4.750 3.960 0.073 0.000 0.295 45 G HA3 0.746 4.750 3.960 0.073 0.000 0.295 45 G C -1.193 173.591 174.900 -0.194 0.000 1.437 45 G CA -0.596 44.421 45.100 -0.138 0.000 0.886 45 G HN 0.818 nan 8.290 nan 0.000 0.509 46 F N 0.356 120.394 119.950 0.148 0.000 2.440 46 F HA 0.580 5.144 4.527 0.062 0.000 0.328 46 F C 0.363 176.269 175.800 0.177 0.000 1.070 46 F CA -0.790 57.321 58.000 0.184 0.000 1.011 46 F CB 2.486 41.563 39.000 0.128 0.000 1.226 46 F HN 0.411 nan 8.300 nan 0.000 0.491 47 N N 2.789 121.706 118.700 0.362 0.000 2.442 47 N HA 0.366 5.149 4.740 0.073 0.000 0.274 47 N C -2.256 173.327 175.510 0.122 0.000 1.002 47 N CA -2.422 50.718 53.050 0.150 0.000 0.910 47 N CB 2.015 40.532 38.487 0.050 0.000 1.244 47 N HN 0.108 nan 8.380 nan 0.000 0.492 48 P HA 0.155 nan 4.420 nan 0.000 0.231 48 P C 0.566 177.892 177.300 0.044 0.000 1.168 48 P CA 0.725 63.843 63.100 0.030 0.000 0.779 48 P CB 0.074 31.778 31.700 0.008 0.000 0.844 49 G N 1.644 110.489 108.800 0.075 0.000 2.741 49 G HA2 -0.185 3.819 3.960 0.073 0.000 0.222 49 G HA3 -0.185 3.819 3.960 0.073 0.000 0.222 49 G C -1.645 173.196 174.900 -0.099 0.000 1.364 49 G CA 0.040 45.147 45.100 0.012 0.000 0.866 49 G HN 0.104 nan 8.290 nan 0.000 0.555 50 P HA 0.130 nan 4.420 nan 0.000 0.225 50 P C 0.945 177.766 177.300 -0.799 0.000 1.156 50 P CA 1.515 64.261 63.100 -0.591 0.000 0.787 50 P CB -0.023 31.084 31.700 -0.989 0.000 0.802 51 F N -0.668 119.228 119.950 -0.089 0.000 2.772 51 F HA 0.337 4.905 4.527 0.069 0.000 0.316 51 F C 0.298 175.587 175.800 -0.852 0.000 1.114 51 F CA -0.535 57.244 58.000 -0.368 0.000 1.191 51 F CB 0.784 39.741 39.000 -0.071 0.000 1.065 51 F HN -0.249 nan 8.300 nan 0.000 0.534 52 D N -0.135 119.908 120.400 -0.596 0.000 2.859 52 D HA 0.615 5.299 4.640 0.073 0.000 0.223 52 D C -0.390 175.778 176.300 -0.219 0.000 1.218 52 D CA -0.256 53.470 54.000 -0.457 0.000 0.850 52 D CB 2.628 43.407 40.800 -0.035 0.000 1.656 52 D HN 0.193 nan 8.370 nan 0.000 0.484 53 G N -0.709 108.017 108.800 -0.124 0.000 2.451 53 G HA2 0.266 4.270 3.960 0.073 0.000 0.292 53 G HA3 0.266 4.270 3.960 0.073 0.000 0.292 53 G C 0.274 175.207 174.900 0.055 0.000 1.427 53 G CA -0.183 44.965 45.100 0.080 0.000 0.792 53 G HN 0.304 nan 8.290 nan 0.000 0.498 54 S N -1.405 114.340 115.700 0.074 0.000 2.496 54 S HA 0.231 4.745 4.470 0.073 0.000 0.224 54 S C 0.678 175.334 174.600 0.093 0.000 0.996 54 S CA 0.670 58.903 58.200 0.055 0.000 0.927 54 S CB 0.049 63.275 63.200 0.043 0.000 0.774 54 S HN 0.584 nan 8.310 nan 0.000 0.524 55 Q N -0.444 119.449 119.800 0.156 0.000 2.379 55 Q HA 0.533 4.916 4.340 0.073 0.000 0.278 55 Q C -2.112 173.975 176.000 0.145 0.000 1.068 55 Q CA -0.816 55.075 55.803 0.148 0.000 0.816 55 Q CB 2.301 31.143 28.738 0.174 0.000 1.387 55 Q HN 0.437 nan 8.270 nan 0.000 0.413 56 Y N 0.675 120.871 120.300 -0.173 0.000 2.391 56 Y HA 0.760 5.356 4.550 0.077 0.000 0.341 56 Y C -1.746 173.821 175.900 -0.556 0.000 0.965 56 Y CA -0.633 57.136 58.100 -0.552 0.000 1.067 56 Y CB 1.517 39.554 38.460 -0.705 0.000 1.199 56 Y HN 0.733 nan 8.280 nan 0.000 0.450 57 A N 5.726 127.589 122.820 -1.595 0.000 2.435 57 A HA 0.843 5.207 4.320 0.073 0.000 0.304 57 A C -2.461 174.222 177.584 -1.502 0.000 1.064 57 A CA -0.704 50.459 52.037 -1.455 0.000 0.727 57 A CB 1.731 19.843 19.000 -1.480 0.000 1.284 57 A HN 0.890 nan 8.150 nan 0.000 0.415 58 L N 0.752 121.258 121.223 -1.195 0.000 2.526 58 L HA 0.596 4.980 4.340 0.073 0.000 0.263 58 L C -0.737 175.975 176.870 -0.262 0.000 0.943 58 L CA -0.247 54.164 54.840 -0.715 0.000 0.859 58 L CB 1.925 43.621 42.059 -0.604 0.000 1.313 58 L HN 0.781 nan 8.230 nan 0.000 0.406 59 K N 2.488 122.811 120.400 -0.130 0.000 2.118 59 K HA 0.607 4.970 4.320 0.073 0.000 0.254 59 K C -0.288 176.211 176.600 -0.168 0.000 0.961 59 K CA -0.489 55.783 56.287 -0.025 0.000 0.876 59 K CB 1.733 34.185 32.500 -0.079 0.000 1.077 59 K HN 0.742 nan 8.250 nan 0.000 0.440 60 S N 0.444 115.872 115.700 -0.453 0.000 2.576 60 S HA -0.006 4.508 4.470 0.073 0.000 0.272 60 S C 0.924 175.263 174.600 -0.436 0.000 1.352 60 S CA 0.197 57.818 58.200 -0.964 0.000 1.021 60 S CB 0.518 63.160 63.200 -0.930 0.000 0.887 60 S HN 0.727 nan 8.310 nan 0.000 0.542 61 T N 0.584 114.910 114.554 -0.379 0.000 3.069 61 T HA 0.444 4.838 4.350 0.073 0.000 0.252 61 T C 1.109 175.703 174.700 -0.177 0.000 1.053 61 T CA 0.218 62.197 62.100 -0.202 0.000 0.964 61 T CB 0.189 68.977 68.868 -0.134 0.000 1.005 61 T HN 0.604 nan 8.240 nan 0.000 0.532 62 A N 1.339 124.021 122.820 -0.231 0.000 2.167 62 A HA 0.657 5.021 4.320 0.073 0.000 0.208 62 A C 1.365 178.873 177.584 -0.127 0.000 1.198 62 A CA 0.496 52.435 52.037 -0.163 0.000 0.863 62 A CB 0.200 19.096 19.000 -0.173 0.000 0.904 62 A HN 0.657 nan 8.150 nan 0.000 0.484 63 S N -1.915 113.694 115.700 -0.151 0.000 2.843 63 S HA 0.430 4.943 4.470 0.073 0.000 0.301 63 S C -1.030 173.518 174.600 -0.086 0.000 1.206 63 S CA -0.243 57.914 58.200 -0.072 0.000 0.875 63 S CB 0.461 63.663 63.200 0.004 0.000 1.248 63 S HN -0.068 nan 8.310 nan 0.000 0.555 64 D N 1.042 121.423 120.400 -0.033 0.000 2.368 64 D HA 0.446 5.130 4.640 0.073 0.000 0.218 64 D C 0.727 177.039 176.300 0.020 0.000 1.112 64 D CA 0.195 54.183 54.000 -0.021 0.000 0.834 64 D CB 0.368 41.166 40.800 -0.004 0.000 0.953 64 D HN 0.769 nan 8.370 nan 0.000 0.505 65 A N 0.735 123.563 122.820 0.014 0.000 2.520 65 A HA 0.511 4.875 4.320 0.073 0.000 0.235 65 A C 0.377 178.176 177.584 0.357 0.000 1.065 65 A CA 0.298 52.413 52.037 0.130 0.000 0.764 65 A CB 0.404 19.351 19.000 -0.090 0.000 1.002 65 A HN 0.199 nan 8.150 nan 0.000 0.502 66 A N 0.772 123.939 122.820 0.578 0.000 2.610 66 A HA 0.832 5.196 4.320 0.073 0.000 0.291 66 A C -0.802 177.135 177.584 0.588 0.000 1.086 66 A CA -0.242 52.118 52.037 0.538 0.000 0.677 66 A CB 0.839 19.944 19.000 0.175 0.000 1.278 66 A HN 2.032 nan 8.150 nan 0.000 0.414 67 F N -1.113 118.957 119.950 0.200 0.000 2.626 67 F HA 0.907 5.478 4.527 0.073 0.000 0.311 67 F C -1.363 174.361 175.800 -0.127 0.000 1.088 67 F CA -1.234 56.749 58.000 -0.029 0.000 0.949 67 F CB 1.338 40.217 39.000 -0.202 0.000 1.322 67 F HN 0.401 nan 8.300 nan 0.000 0.461 68 I N 2.321 122.920 120.570 0.049 0.000 2.478 68 I HA 0.645 4.859 4.170 0.073 0.000 0.287 68 I C -0.673 175.515 176.117 0.120 0.000 1.042 68 I CA -1.101 60.153 61.300 -0.076 0.000 1.067 68 I CB 1.921 39.876 38.000 -0.076 0.000 1.233 68 I HN 0.976 nan 8.210 nan 0.000 0.431 69 A N 4.471 127.381 122.820 0.149 0.000 2.301 69 A HA 0.882 5.245 4.320 0.073 0.000 0.312 69 A C 0.039 177.685 177.584 0.102 0.000 1.182 69 A CA -0.410 51.732 52.037 0.175 0.000 0.826 69 A CB 1.061 20.220 19.000 0.265 0.000 1.134 69 A HN 0.833 nan 8.150 nan 0.000 0.501 70 G N -0.300 108.549 108.800 0.081 0.000 2.524 70 G HA2 0.758 4.762 3.960 0.073 0.000 0.310 70 G HA3 0.758 4.762 3.960 0.073 0.000 0.310 70 G C 0.009 174.940 174.900 0.053 0.000 1.279 70 G CA 0.031 45.169 45.100 0.064 0.000 0.974 70 G HN 1.865 nan 8.290 nan 0.000 0.484 71 G N 0.277 109.101 108.800 0.041 0.000 2.530 71 G HA2 0.339 4.343 3.960 0.073 0.000 0.081 71 G HA3 0.339 4.343 3.960 0.073 0.000 0.081 71 G C -1.721 173.179 174.900 0.001 0.000 1.062 71 G CA 0.293 45.408 45.100 0.024 0.000 1.108 71 G HN 0.921 nan 8.290 nan 0.000 0.466 72 D N 0.790 121.168 120.400 -0.037 0.000 2.364 72 D HA 0.538 5.222 4.640 0.073 0.000 0.251 72 D C -0.424 175.693 176.300 -0.305 0.000 1.282 72 D CA -0.246 53.697 54.000 -0.096 0.000 0.927 72 D CB 0.093 40.900 40.800 0.011 0.000 1.267 72 D HN 0.422 nan 8.370 nan 0.000 0.531 73 L N 2.864 123.820 121.223 -0.445 0.000 2.322 73 L HA 0.584 4.968 4.340 0.073 0.000 0.279 73 L C -0.112 176.106 176.870 -1.085 0.000 1.036 73 L CA -0.842 53.691 54.840 -0.512 0.000 0.807 73 L CB 1.733 43.790 42.059 -0.004 0.000 1.226 73 L HN 0.308 nan 8.230 nan 0.000 0.433 74 H N 1.775 120.576 119.070 -0.448 0.000 2.856 74 H HA 0.281 4.876 4.556 0.066 0.000 0.355 74 H C -1.662 173.533 175.328 -0.222 0.000 1.079 74 H CA -0.573 55.149 56.048 -0.543 0.000 1.240 74 H CB 2.374 31.500 29.762 -1.061 0.000 1.701 74 H HN 0.427 nan 8.280 nan 0.000 0.527 75 Y N 2.158 122.372 120.300 -0.142 0.000 2.352 75 Y HA 0.150 4.739 4.550 0.065 0.000 0.339 75 Y C 1.274 177.230 175.900 0.093 0.000 0.992 75 Y CA -0.769 57.373 58.100 0.071 0.000 1.100 75 Y CB 1.469 40.004 38.460 0.124 0.000 1.192 75 Y HN 0.691 nan 8.280 nan 0.000 0.458 76 T N 3.652 118.022 114.554 -0.307 0.000 3.067 76 T HA 0.012 4.406 4.350 0.073 0.000 0.261 76 T C 1.421 175.669 174.700 -0.752 0.000 1.110 76 T CA 0.814 62.694 62.100 -0.368 0.000 1.113 76 T CB -0.136 68.591 68.868 -0.234 0.000 0.917 76 T HN 0.757 nan 8.240 nan 0.000 0.499 77 L N 0.290 120.647 121.223 -1.443 0.000 4.990 77 L HA -0.315 4.068 4.340 0.073 0.000 0.053 77 L C 0.885 177.024 176.870 -1.219 0.000 3.174 77 L CA 2.435 56.452 54.840 -1.372 0.000 1.483 77 L CB -1.455 39.908 42.059 -1.159 0.000 2.968 77 L HN 0.324 nan 8.230 nan 0.000 0.908 78 F N 0.736 120.367 119.950 -0.532 0.000 2.693 78 F HA 0.342 4.916 4.527 0.077 0.000 0.303 78 F C 1.423 177.047 175.800 -0.293 0.000 1.097 78 F CA 0.317 58.085 58.000 -0.387 0.000 1.330 78 F CB -0.706 38.169 39.000 -0.208 0.000 1.067 78 F HN 0.396 nan 8.300 nan 0.000 0.565 79 S N -0.623 114.964 115.700 -0.189 0.000 2.672 79 S HA 0.213 4.727 4.470 0.073 0.000 0.276 79 S C -0.044 174.459 174.600 -0.161 0.000 1.207 79 S CA -0.961 57.157 58.200 -0.136 0.000 1.002 79 S CB 1.292 64.413 63.200 -0.130 0.000 0.998 79 S HN 0.264 nan 8.310 nan 0.000 0.542 80 N N 1.414 120.039 118.700 -0.126 0.000 2.488 80 N HA 0.289 5.073 4.740 0.073 0.000 0.274 80 N C -2.731 172.679 175.510 -0.166 0.000 1.111 80 N CA -1.225 51.746 53.050 -0.131 0.000 0.974 80 N CB 0.398 38.824 38.487 -0.102 0.000 1.089 80 N HN 0.398 nan 8.380 nan 0.000 0.465 81 P HA 0.096 nan 4.420 nan 0.000 0.282 81 P C -0.438 176.759 177.300 -0.172 0.000 1.262 81 P CA -0.449 62.559 63.100 -0.152 0.000 0.773 81 P CB 0.740 32.346 31.700 -0.158 0.000 0.879 82 S N 2.596 118.201 115.700 -0.159 0.000 2.573 82 S HA -0.001 4.513 4.470 0.073 0.000 0.277 82 S C 0.421 174.895 174.600 -0.210 0.000 1.346 82 S CA -0.197 57.847 58.200 -0.260 0.000 1.034 82 S CB -0.434 62.667 63.200 -0.166 0.000 0.879 82 S HN 0.589 nan 8.310 nan 0.000 0.528 83 H N -0.619 118.326 119.070 -0.208 0.000 2.527 83 H HA -0.118 4.480 4.556 0.070 0.000 0.321 83 H C -0.438 174.958 175.328 0.113 0.000 1.092 83 H CA 1.235 57.244 56.048 -0.065 0.000 1.118 83 H CB -2.456 27.369 29.762 0.104 0.000 1.536 83 H HN 0.733 nan 8.280 nan 0.000 0.407 84 T N 1.565 116.167 114.554 0.080 0.000 2.792 84 T HA 0.450 4.844 4.350 0.073 0.000 0.280 84 T C 0.433 175.472 174.700 0.565 0.000 0.990 84 T CA -0.743 61.493 62.100 0.227 0.000 0.960 84 T CB 2.039 70.920 68.868 0.021 0.000 0.939 84 T HN 0.207 nan 8.240 nan 0.000 0.439 85 L N 6.301 127.970 121.223 0.743 0.000 2.275 85 L HA 0.760 5.144 4.340 0.073 0.000 0.288 85 L C -0.906 176.258 176.870 0.490 0.000 1.046 85 L CA -0.213 54.946 54.840 0.531 0.000 0.805 85 L CB 0.256 42.482 42.059 0.278 0.000 1.193 85 L HN 0.736 nan 8.230 nan 0.000 0.426 86 W N 4.452 125.883 121.300 0.219 0.000 3.039 86 W HA 0.862 5.543 4.660 0.034 0.000 0.354 86 W C -0.205 176.429 176.519 0.192 0.000 1.206 86 W CA -0.605 56.845 57.345 0.174 0.000 1.134 86 W CB 0.382 29.921 29.460 0.132 0.000 1.493 86 W HN 0.948 nan 8.180 nan 0.000 0.591 87 G N 1.263 110.208 108.800 0.241 0.000 2.341 87 G HA2 -0.036 3.968 3.960 0.073 0.000 0.196 87 G HA3 -0.036 3.968 3.960 0.073 0.000 0.196 87 G C -1.630 173.329 174.900 0.098 0.000 1.231 87 G CA -1.010 44.108 45.100 0.031 0.000 1.155 87 G HN 0.551 nan 8.290 nan 0.000 0.529 88 K N 0.029 120.452 120.400 0.039 0.000 2.235 88 K HA 0.612 4.976 4.320 0.073 0.000 0.266 88 K C -1.057 175.564 176.600 0.034 0.000 0.980 88 K CA -0.662 55.657 56.287 0.053 0.000 0.849 88 K CB 2.269 34.800 32.500 0.052 0.000 1.098 88 K HN 0.450 nan 8.250 nan 0.000 0.445 89 L N 3.054 124.305 121.223 0.047 0.000 2.294 89 L HA 0.213 4.597 4.340 0.073 0.000 0.283 89 L C 0.207 177.103 176.870 0.042 0.000 1.015 89 L CA 0.174 55.039 54.840 0.042 0.000 0.831 89 L CB 1.225 43.309 42.059 0.041 0.000 1.217 89 L HN 0.670 nan 8.230 nan 0.000 0.420 90 D N 1.545 121.971 120.400 0.044 0.000 2.324 90 D HA 0.132 4.816 4.640 0.073 0.000 0.212 90 D C 0.004 176.337 176.300 0.055 0.000 0.984 90 D CA 0.944 54.972 54.000 0.046 0.000 0.885 90 D CB 0.612 41.436 40.800 0.041 0.000 0.996 90 D HN 0.536 nan 8.370 nan 0.000 0.505 91 S N -0.668 115.067 115.700 0.058 0.000 2.579 91 S HA 0.601 5.115 4.470 0.073 0.000 0.272 91 S C -1.210 173.437 174.600 0.078 0.000 1.141 91 S CA -1.033 57.211 58.200 0.073 0.000 0.843 91 S CB 1.815 65.048 63.200 0.056 0.000 1.122 91 S HN 0.012 nan 8.310 nan 0.000 0.468 92 I N 1.391 122.025 120.570 0.107 0.000 2.478 92 I HA 0.652 4.866 4.170 0.073 0.000 0.287 92 I C -0.318 175.848 176.117 0.081 0.000 1.042 92 I CA -0.623 60.731 61.300 0.089 0.000 1.067 92 I CB 1.349 39.372 38.000 0.038 0.000 1.233 92 I HN 1.053 nan 8.210 nan 0.000 0.431 93 A N 7.922 130.759 122.820 0.028 0.000 2.318 93 A HA 0.886 5.249 4.320 0.073 0.000 0.317 93 A C -0.966 176.581 177.584 -0.062 0.000 1.159 93 A CA -0.466 51.547 52.037 -0.039 0.000 0.799 93 A CB 1.178 20.161 19.000 -0.027 0.000 1.194 93 A HN 0.645 nan 8.150 nan 0.000 0.479 94 L N 2.357 123.490 121.223 -0.150 0.000 2.346 94 L HA 0.862 5.246 4.340 0.073 0.000 0.274 94 L C 0.745 177.612 176.870 -0.005 0.000 1.007 94 L CA -0.204 54.495 54.840 -0.235 0.000 0.818 94 L CB 2.238 43.936 42.059 -0.602 0.000 1.284 94 L HN 0.992 nan 8.230 nan 0.000 0.424 95 G N 1.095 110.040 108.800 0.241 0.000 2.512 95 G HA2 0.145 4.148 3.960 0.073 0.000 0.186 95 G HA3 0.145 4.148 3.960 0.073 0.000 0.186 95 G C -2.243 172.846 174.900 0.315 0.000 1.189 95 G CA -0.282 44.971 45.100 0.254 0.000 0.994 95 G HN 0.475 nan 8.290 nan 0.000 0.506 96 D N 0.381 120.883 120.400 0.169 0.000 2.863 96 D HA 0.530 5.213 4.640 0.073 0.000 0.245 96 D C -0.857 175.488 176.300 0.075 0.000 1.211 96 D CA 0.422 54.495 54.000 0.121 0.000 0.888 96 D CB 1.639 42.479 40.800 0.065 0.000 1.483 96 D HN 0.717 nan 8.370 nan 0.000 0.533 97 T N 1.810 116.402 114.554 0.064 0.000 0.600 97 T HA -0.153 4.241 4.350 0.073 0.000 0.767 97 T C -0.034 174.681 174.700 0.025 0.000 0.991 97 T CA 0.071 62.190 62.100 0.032 0.000 4.044 97 T CB -0.826 68.054 68.868 0.019 0.000 2.284 97 T HN 0.369 nan 8.240 nan 0.000 0.395 98 L N 2.477 123.705 121.223 0.007 0.000 2.375 98 L HA 0.748 5.132 4.340 0.073 0.000 0.271 98 L C 0.974 177.864 176.870 0.033 0.000 1.107 98 L CA -0.286 54.556 54.840 0.003 0.000 0.806 98 L CB 1.758 43.783 42.059 -0.056 0.000 1.146 98 L HN 0.777 nan 8.230 nan 0.000 0.447 99 T N 0.714 115.306 114.554 0.064 0.000 2.883 99 T HA 0.753 5.147 4.350 0.073 0.000 0.296 99 T C -0.280 174.472 174.700 0.086 0.000 1.117 99 T CA 0.401 62.535 62.100 0.057 0.000 1.006 99 T CB 1.664 70.545 68.868 0.023 0.000 1.191 99 T HN 1.044 nan 8.240 nan 0.000 0.508 100 G N 0.176 108.985 108.800 0.014 0.000 2.660 100 G HA2 0.414 4.418 3.960 0.073 0.000 0.247 100 G HA3 0.414 4.418 3.960 0.073 0.000 0.247 100 G C 0.002 174.767 174.900 -0.225 0.000 1.328 100 G CA -0.217 44.831 45.100 -0.086 0.000 0.884 100 G HN 1.914 nan 8.290 nan 0.000 0.531 101 G N -3.228 105.275 108.800 -0.495 0.000 2.441 101 G HA2 0.730 4.733 3.960 0.073 0.000 0.294 101 G HA3 0.730 4.733 3.960 0.073 0.000 0.294 101 G C 0.671 175.217 174.900 -0.589 0.000 1.393 101 G CA 1.046 45.730 45.100 -0.693 0.000 0.796 101 G HN 2.147 nan 8.290 nan 0.000 0.494 102 A N -0.543 122.017 122.820 -0.432 0.000 2.067 102 A HA 0.281 4.645 4.320 0.073 0.000 0.219 102 A C 1.912 179.406 177.584 -0.150 0.000 1.158 102 A CA 2.451 54.350 52.037 -0.230 0.000 0.661 102 A CB -0.371 18.567 19.000 -0.104 0.000 0.801 102 A HN 1.879 nan 8.150 nan 0.000 0.452 103 S N -1.949 113.665 115.700 -0.143 0.000 2.525 103 S HA 0.452 4.965 4.470 0.073 0.000 0.242 103 S C 0.317 174.859 174.600 -0.098 0.000 1.164 103 S CA 0.376 58.519 58.200 -0.094 0.000 1.154 103 S CB 0.192 63.352 63.200 -0.065 0.000 0.875 103 S HN 0.405 nan 8.310 nan 0.000 0.482 104 S N -0.526 115.097 115.700 -0.127 0.000 2.800 104 S HA 0.534 5.048 4.470 0.073 0.000 0.266 104 S C 1.195 175.732 174.600 -0.105 0.000 1.029 104 S CA 0.718 58.852 58.200 -0.110 0.000 1.302 104 S CB 0.076 63.199 63.200 -0.130 0.000 1.212 104 S HN 1.452 nan 8.310 nan 0.000 0.683 105 G N 0.385 109.117 108.800 -0.113 0.000 2.604 105 G HA2 0.177 4.181 3.960 0.073 0.000 0.205 105 G HA3 0.177 4.181 3.960 0.073 0.000 0.205 105 G C 0.684 175.517 174.900 -0.111 0.000 1.186 105 G CA -0.019 45.028 45.100 -0.090 0.000 0.753 105 G HN 1.650 nan 8.290 nan 0.000 0.526 106 G N -1.475 107.230 108.800 -0.158 0.000 2.349 106 G HA2 0.588 4.592 3.960 0.073 0.000 0.294 106 G HA3 0.588 4.592 3.960 0.073 0.000 0.294 106 G C -1.504 173.270 174.900 -0.211 0.000 1.380 106 G CA -0.331 44.663 45.100 -0.177 0.000 0.811 106 G HN 0.704 nan 8.290 nan 0.000 0.519 107 Y N 0.049 120.315 120.300 -0.056 0.000 2.335 107 Y HA 0.714 5.308 4.550 0.073 0.000 0.323 107 Y C 0.877 176.739 175.900 -0.062 0.000 1.224 107 Y CA 0.659 58.714 58.100 -0.074 0.000 1.241 107 Y CB 1.920 40.312 38.460 -0.114 0.000 1.235 107 Y HN 0.912 nan 8.280 nan 0.000 0.492 108 A N 2.096 124.997 122.820 0.135 0.000 2.602 108 A HA 0.796 5.160 4.320 0.073 0.000 0.290 108 A C -1.930 175.677 177.584 0.038 0.000 1.114 108 A CA -0.855 51.215 52.037 0.054 0.000 0.683 108 A CB 1.172 20.185 19.000 0.022 0.000 1.281 108 A HN 0.666 nan 8.150 nan 0.000 0.416 109 L N 0.792 122.024 121.223 0.017 0.000 2.317 109 L HA 0.364 4.748 4.340 0.073 0.000 0.281 109 L C 0.213 177.090 176.870 0.011 0.000 1.024 109 L CA -0.793 54.058 54.840 0.018 0.000 0.810 109 L CB 1.586 43.658 42.059 0.022 0.000 1.240 109 L HN 0.803 nan 8.230 nan 0.000 0.427 110 D N 0.121 120.530 120.400 0.015 0.000 2.144 110 D HA -0.093 4.591 4.640 0.073 0.000 0.200 110 D C 0.728 177.029 176.300 0.002 0.000 0.978 110 D CA 1.170 55.174 54.000 0.006 0.000 0.833 110 D CB 0.370 41.174 40.800 0.008 0.000 0.961 110 D HN 0.330 nan 8.370 nan 0.000 0.470 111 S N -0.057 115.651 115.700 0.014 0.000 2.733 111 S HA 0.235 4.749 4.470 0.073 0.000 0.307 111 S C -0.946 173.664 174.600 0.017 0.000 1.127 111 S CA -0.731 57.475 58.200 0.010 0.000 1.097 111 S CB 0.949 64.162 63.200 0.022 0.000 1.003 111 S HN 0.005 nan 8.310 nan 0.000 0.477 112 Q N 3.768 123.559 119.800 -0.015 0.000 2.368 112 Q HA 0.359 4.743 4.340 0.073 0.000 0.256 112 Q C 0.390 176.348 176.000 -0.070 0.000 0.980 112 Q CA -0.304 55.478 55.803 -0.036 0.000 0.887 112 Q CB 0.822 29.524 28.738 -0.060 0.000 1.221 112 Q HN 0.788 nan 8.270 nan 0.000 0.458 113 E N 2.075 122.234 120.200 -0.069 0.000 2.102 113 E HA 0.066 4.460 4.350 0.073 0.000 0.190 113 E C -0.344 176.027 176.600 -0.382 0.000 0.971 113 E CA 0.502 56.831 56.400 -0.119 0.000 0.821 113 E CB 0.804 30.488 29.700 -0.026 0.000 0.777 113 E HN 0.340 nan 8.360 nan 0.000 0.460 114 V N 0.499 120.128 119.914 -0.475 0.000 2.969 114 V HA 0.317 4.481 4.120 0.073 0.000 0.304 114 V C -1.062 174.712 176.094 -0.533 0.000 1.192 114 V CA -0.857 61.049 62.300 -0.657 0.000 0.962 114 V CB 2.147 33.343 31.823 -1.045 0.000 1.045 114 V HN 0.209 nan 8.190 nan 0.000 0.428 115 S N 2.515 117.865 115.700 -0.583 0.000 2.546 115 S HA 0.875 5.389 4.470 0.073 0.000 0.274 115 S C -1.463 172.781 174.600 -0.592 0.000 1.121 115 S CA -0.617 57.314 58.200 -0.447 0.000 0.887 115 S CB 1.869 64.945 63.200 -0.206 0.000 1.094 115 S HN 0.375 nan 8.310 nan 0.000 0.474 116 F N 1.347 121.278 119.950 -0.031 0.000 2.449 116 F HA 0.709 5.285 4.527 0.081 0.000 0.342 116 F C 0.612 176.411 175.800 -0.001 0.000 1.127 116 F CA -0.268 57.730 58.000 -0.003 0.000 0.975 116 F CB 2.200 41.187 39.000 -0.021 0.000 1.146 116 F HN 0.682 nan 8.300 nan 0.000 0.444 117 S N 1.181 116.970 115.700 0.150 0.000 2.709 117 S HA 0.388 4.902 4.470 0.073 0.000 0.302 117 S C -0.155 174.501 174.600 0.093 0.000 1.127 117 S CA -0.982 57.276 58.200 0.098 0.000 0.905 117 S CB 1.445 64.677 63.200 0.054 0.000 1.151 117 S HN 0.672 nan 8.310 nan 0.000 0.510 118 N N 0.430 119.170 118.700 0.067 0.000 2.727 118 N HA -0.131 4.653 4.740 0.073 0.000 0.249 118 N C 0.443 175.989 175.510 0.061 0.000 1.048 118 N CA 0.232 53.318 53.050 0.058 0.000 0.714 118 N CB -1.279 37.242 38.487 0.058 0.000 0.959 118 N HN 0.573 nan 8.380 nan 0.000 0.544 119 L N -0.777 120.482 121.223 0.061 0.000 2.201 119 L HA -0.045 4.339 4.340 0.073 0.000 0.212 119 L C 1.940 178.832 176.870 0.037 0.000 1.105 119 L CA 1.169 56.038 54.840 0.048 0.000 0.775 119 L CB -0.399 41.683 42.059 0.038 0.000 0.913 119 L HN 0.488 nan 8.230 nan 0.000 0.440 120 G N 0.739 109.564 108.800 0.040 0.000 2.179 120 G HA2 -0.286 3.717 3.960 0.073 0.000 0.257 120 G HA3 -0.286 3.717 3.960 0.073 0.000 0.257 120 G C 0.159 175.083 174.900 0.040 0.000 1.010 120 G CA -0.000 45.123 45.100 0.039 0.000 0.736 120 G HN 0.247 nan 8.290 nan 0.000 0.513 121 L N 0.201 121.448 121.223 0.041 0.000 2.312 121 L HA 0.625 5.009 4.340 0.073 0.000 0.281 121 L C -0.234 176.675 176.870 0.065 0.000 1.070 121 L CA -0.675 54.194 54.840 0.047 0.000 0.805 121 L CB 1.478 43.560 42.059 0.039 0.000 1.174 121 L HN 0.126 nan 8.230 nan 0.000 0.434 122 D N 1.519 121.967 120.400 0.079 0.000 2.602 122 D HA 0.287 4.971 4.640 0.073 0.000 0.245 122 D C -1.401 174.977 176.300 0.131 0.000 1.325 122 D CA -0.226 53.839 54.000 0.108 0.000 0.952 122 D CB 1.877 42.736 40.800 0.098 0.000 1.317 122 D HN 0.314 nan 8.370 nan 0.000 0.577 123 S N 4.858 120.668 115.700 0.184 0.000 2.498 123 S HA 0.566 5.080 4.470 0.073 0.000 0.317 123 S C -2.426 172.354 174.600 0.301 0.000 1.090 123 S CA -1.046 57.277 58.200 0.204 0.000 1.089 123 S CB 1.989 65.316 63.200 0.211 0.000 0.997 123 S HN 0.389 nan 8.310 nan 0.000 0.470 124 P HA 0.215 nan 4.420 nan 0.000 0.274 124 P C 0.883 178.135 177.300 -0.081 0.000 1.231 124 P CA -0.528 62.638 63.100 0.110 0.000 0.790 124 P CB 0.892 32.603 31.700 0.018 0.000 0.951 125 I N 1.944 122.177 120.570 -0.562 0.000 2.361 125 I HA -0.269 3.945 4.170 0.073 0.000 0.251 125 I C 2.064 177.910 176.117 -0.452 0.000 1.133 125 I CA 1.530 62.261 61.300 -0.947 0.000 1.413 125 I CB -0.303 36.681 38.000 -1.693 0.000 1.073 125 I HN 0.383 nan 8.210 nan 0.000 0.424 126 A N -0.178 122.458 122.820 -0.307 0.000 2.076 126 A HA -0.272 4.092 4.320 0.073 0.000 0.220 126 A C 2.137 179.643 177.584 -0.129 0.000 1.160 126 A CA 1.627 53.549 52.037 -0.191 0.000 0.653 126 A CB -0.553 18.365 19.000 -0.137 0.000 0.801 126 A HN 0.639 nan 8.150 nan 0.000 0.455 127 Q N -1.167 118.574 119.800 -0.098 0.000 2.435 127 Q HA 0.258 4.642 4.340 0.073 0.000 0.207 127 Q C 1.414 177.374 176.000 -0.067 0.000 0.956 127 Q CA 0.210 55.982 55.803 -0.052 0.000 0.917 127 Q CB -0.193 28.543 28.738 -0.003 0.000 0.997 127 Q HN 0.800 nan 8.270 nan 0.000 0.497 128 G N 1.517 110.252 108.800 -0.108 0.000 2.574 128 G HA2 -0.405 3.599 3.960 0.073 0.000 0.282 128 G HA3 -0.405 3.599 3.960 0.073 0.000 0.282 128 G C 0.222 175.028 174.900 -0.156 0.000 1.257 128 G CA 0.310 45.329 45.100 -0.135 0.000 0.956 128 G HN 0.400 nan 8.290 nan 0.000 0.560 129 R N 0.734 121.073 120.500 -0.269 0.000 2.339 129 R HA 0.047 4.431 4.340 0.073 0.000 0.199 129 R C 1.171 177.398 176.300 -0.122 0.000 1.018 129 R CA 0.927 56.728 56.100 -0.499 0.000 1.036 129 R CB -0.054 29.905 30.300 -0.568 0.000 0.899 129 R HN 0.471 nan 8.270 nan 0.000 0.473 130 D N 0.460 120.833 120.400 -0.045 0.000 2.340 130 D HA 0.015 4.699 4.640 0.073 0.000 0.220 130 D C 0.864 177.199 176.300 0.059 0.000 1.039 130 D CA 0.323 54.336 54.000 0.023 0.000 0.866 130 D CB 0.256 41.058 40.800 0.003 0.000 0.913 130 D HN 0.202 nan 8.370 nan 0.000 0.523 131 G N 0.315 109.162 108.800 0.078 0.000 2.491 131 G HA2 0.106 4.110 3.960 0.073 0.000 0.242 131 G HA3 0.106 4.110 3.960 0.073 0.000 0.242 131 G C 1.128 176.113 174.900 0.141 0.000 1.266 131 G CA -0.217 44.951 45.100 0.113 0.000 0.844 131 G HN -0.081 nan 8.290 nan 0.000 0.571 132 T N 1.570 116.188 114.554 0.107 0.000 2.746 132 T HA -0.170 4.224 4.350 0.073 0.000 0.267 132 T C 2.669 177.426 174.700 0.095 0.000 1.039 132 T CA 1.327 63.478 62.100 0.085 0.000 1.142 132 T CB -0.164 68.737 68.868 0.055 0.000 0.866 132 T HN 0.203 nan 8.240 nan 0.000 0.444 133 V N 1.329 121.317 119.914 0.122 0.000 2.287 133 V HA -0.242 3.922 4.120 0.073 0.000 0.248 133 V C 2.402 178.570 176.094 0.124 0.000 1.053 133 V CA 1.857 64.226 62.300 0.114 0.000 1.027 133 V CB -0.725 31.186 31.823 0.147 0.000 0.646 133 V HN 0.634 nan 8.190 nan 0.000 0.447 134 H N 0.845 119.984 119.070 0.116 0.000 2.321 134 H HA -0.155 4.435 4.556 0.056 0.000 0.300 134 H C 2.398 177.800 175.328 0.123 0.000 1.087 134 H CA 2.144 58.267 56.048 0.126 0.000 1.319 134 H CB 0.087 29.927 29.762 0.130 0.000 1.379 134 H HN 0.401 nan 8.280 nan 0.000 0.501 135 K N -0.034 120.476 120.400 0.184 0.000 2.057 135 K HA -0.083 4.280 4.320 0.073 0.000 0.207 135 K C 2.393 179.001 176.600 0.013 0.000 1.049 135 K CA 1.237 57.602 56.287 0.129 0.000 0.931 135 K CB 0.057 32.634 32.500 0.128 0.000 0.714 135 K HN 0.073 nan 8.250 nan 0.000 0.440 136 V N 0.970 120.873 119.914 -0.018 0.000 2.261 136 V HA -0.232 3.932 4.120 0.073 0.000 0.246 136 V C 2.260 178.260 176.094 -0.156 0.000 1.047 136 V CA 1.638 63.884 62.300 -0.089 0.000 1.015 136 V CB -0.265 31.507 31.823 -0.085 0.000 0.642 136 V HN 0.086 nan 8.190 nan 0.000 0.446 137 V N -1.401 118.435 119.914 -0.130 0.000 2.379 137 V HA -0.224 3.940 4.120 0.073 0.000 0.245 137 V C 2.197 178.209 176.094 -0.136 0.000 1.044 137 V CA 1.997 64.206 62.300 -0.152 0.000 1.036 137 V CB -0.779 31.010 31.823 -0.056 0.000 0.664 137 V HN 0.613 nan 8.190 nan 0.000 0.453 138 Y N 2.113 122.234 120.300 -0.298 0.000 2.274 138 Y HA -0.078 4.510 4.550 0.064 0.000 0.290 138 Y C 2.291 178.118 175.900 -0.122 0.000 1.145 138 Y CA 1.274 59.221 58.100 -0.255 0.000 1.203 138 Y CB -0.737 37.464 38.460 -0.431 0.000 0.984 138 Y HN 0.200 nan 8.280 nan 0.000 0.533 139 G N 0.121 108.829 108.800 -0.152 0.000 2.418 139 G HA2 -0.238 3.765 3.960 0.073 0.000 0.217 139 G HA3 -0.238 3.765 3.960 0.073 0.000 0.217 139 G C 1.698 176.467 174.900 -0.218 0.000 1.158 139 G CA 1.131 46.131 45.100 -0.166 0.000 0.771 139 G HN 0.445 nan 8.290 nan 0.000 0.545 140 L N -0.254 120.791 121.223 -0.296 0.000 2.083 140 L HA -0.033 4.350 4.340 0.073 0.000 0.209 140 L C 3.043 179.754 176.870 -0.264 0.000 1.083 140 L CA 0.939 55.544 54.840 -0.390 0.000 0.752 140 L CB -0.317 41.178 42.059 -0.939 0.000 0.899 140 L HN 0.242 nan 8.230 nan 0.000 0.433 141 M N -1.235 118.283 119.600 -0.137 0.000 2.296 141 M HA -0.128 4.396 4.480 0.073 0.000 0.265 141 M C 1.596 177.935 176.300 0.065 0.000 1.064 141 M CA 1.324 56.697 55.300 0.121 0.000 1.109 141 M CB -0.077 32.519 32.600 -0.007 0.000 1.396 141 M HN 0.071 nan 8.290 nan 0.000 0.430 142 S N -0.562 115.023 115.700 -0.192 0.000 2.568 142 S HA 0.337 4.851 4.470 0.073 0.000 0.232 142 S C 0.981 175.555 174.600 -0.043 0.000 0.975 142 S CA 0.317 58.417 58.200 -0.167 0.000 0.949 142 S CB 0.464 63.424 63.200 -0.399 0.000 0.829 142 S HN 0.690 nan 8.310 nan 0.000 0.479 143 G N 2.523 111.336 108.800 0.022 0.000 2.182 143 G HA2 -0.215 3.789 3.960 0.073 0.000 0.248 143 G HA3 -0.215 3.789 3.960 0.073 0.000 0.248 143 G C -0.450 174.452 174.900 0.004 0.000 1.042 143 G CA 0.161 45.285 45.100 0.040 0.000 0.775 143 G HN 0.499 nan 8.290 nan 0.000 0.501 144 D N -0.094 120.290 120.400 -0.027 0.000 2.330 144 D HA 0.459 5.143 4.640 0.073 0.000 0.249 144 D C 1.150 177.423 176.300 -0.045 0.000 1.306 144 D CA 0.140 54.126 54.000 -0.025 0.000 0.956 144 D CB 0.406 41.192 40.800 -0.023 0.000 1.261 144 D HN 0.256 nan 8.370 nan 0.000 0.544 145 S N 0.902 116.585 115.700 -0.029 0.000 2.754 145 S HA 0.023 4.537 4.470 0.073 0.000 0.223 145 S C 1.520 176.076 174.600 -0.073 0.000 0.951 145 S CA -0.200 57.959 58.200 -0.067 0.000 0.954 145 S CB 0.101 63.278 63.200 -0.038 0.000 0.780 145 S HN 0.207 nan 8.310 nan 0.000 0.509 146 S N 2.388 118.059 115.700 -0.048 0.000 2.370 146 S HA -0.090 4.424 4.470 0.073 0.000 0.226 146 S C 2.317 176.883 174.600 -0.057 0.000 1.033 146 S CA 1.338 59.513 58.200 -0.043 0.000 1.011 146 S CB -0.712 62.475 63.200 -0.021 0.000 0.852 146 S HN 0.843 nan 8.310 nan 0.000 0.457 147 A N 1.214 124.000 122.820 -0.055 0.000 1.877 147 A HA -0.039 4.325 4.320 0.073 0.000 0.216 147 A C 2.129 179.656 177.584 -0.096 0.000 1.186 147 A CA 1.441 53.446 52.037 -0.054 0.000 0.620 147 A CB -0.736 18.245 19.000 -0.031 0.000 0.822 147 A HN 0.423 nan 8.150 nan 0.000 0.443 148 L N -0.023 121.115 121.223 -0.142 0.000 2.017 148 L HA -0.214 4.170 4.340 0.073 0.000 0.208 148 L C 2.460 179.192 176.870 -0.230 0.000 1.073 148 L CA 2.402 57.114 54.840 -0.213 0.000 0.745 148 L CB -0.850 41.039 42.059 -0.284 0.000 0.894 148 L HN 0.516 nan 8.230 nan 0.000 0.432 149 Q N -0.599 119.091 119.800 -0.184 0.000 2.096 149 Q HA -0.172 4.212 4.340 0.073 0.000 0.204 149 Q C 2.087 178.009 176.000 -0.131 0.000 0.982 149 Q CA 1.508 57.213 55.803 -0.163 0.000 0.850 149 Q CB -0.627 28.051 28.738 -0.101 0.000 0.901 149 Q HN 0.725 nan 8.270 nan 0.000 0.422 150 G N 0.471 109.213 108.800 -0.098 0.000 2.402 150 G HA2 -0.248 3.756 3.960 0.073 0.000 0.216 150 G HA3 -0.248 3.756 3.960 0.073 0.000 0.216 150 G C 1.399 176.253 174.900 -0.076 0.000 1.162 150 G CA 0.405 45.462 45.100 -0.071 0.000 0.777 150 G HN 0.169 nan 8.290 nan 0.000 0.539 151 Q N 0.078 119.822 119.800 -0.092 0.000 2.079 151 Q HA -0.004 4.380 4.340 0.073 0.000 0.200 151 Q C 2.727 178.664 176.000 -0.104 0.000 0.974 151 Q CA 0.570 56.322 55.803 -0.084 0.000 0.840 151 Q CB -0.303 28.383 28.738 -0.087 0.000 0.898 151 Q HN 0.401 nan 8.270 nan 0.000 0.430 152 I N 1.080 121.548 120.570 -0.170 0.000 2.252 152 I HA -0.224 3.990 4.170 0.073 0.000 0.245 152 I C 2.002 178.056 176.117 -0.104 0.000 1.102 152 I CA 1.294 62.484 61.300 -0.183 0.000 1.385 152 I CB -1.165 36.621 38.000 -0.356 0.000 1.064 152 I HN 0.198 nan 8.210 nan 0.000 0.414 153 D N 0.890 121.230 120.400 -0.100 0.000 2.104 153 D HA -0.162 4.522 4.640 0.073 0.000 0.194 153 D C 2.220 178.492 176.300 -0.046 0.000 0.994 153 D CA 1.680 55.640 54.000 -0.067 0.000 0.830 153 D CB 0.169 40.932 40.800 -0.062 0.000 0.959 153 D HN 0.276 nan 8.370 nan 0.000 0.452 154 A N -0.126 122.668 122.820 -0.043 0.000 1.902 154 A HA -0.093 4.271 4.320 0.073 0.000 0.217 154 A C 2.365 179.938 177.584 -0.018 0.000 1.181 154 A CA 1.025 53.046 52.037 -0.027 0.000 0.623 154 A CB -0.803 18.183 19.000 -0.023 0.000 0.818 154 A HN 0.363 nan 8.150 nan 0.000 0.443 155 L N -0.728 120.482 121.223 -0.021 0.000 2.093 155 L HA -0.142 4.242 4.340 0.073 0.000 0.208 155 L C 2.487 179.357 176.870 0.001 0.000 1.085 155 L CA 0.824 55.661 54.840 -0.005 0.000 0.755 155 L CB -0.407 41.651 42.059 -0.001 0.000 0.904 155 L HN 0.376 nan 8.230 nan 0.000 0.435 156 L N -0.576 120.642 121.223 -0.008 0.000 2.072 156 L HA -0.181 4.202 4.340 0.073 0.000 0.205 156 L C 2.471 179.336 176.870 -0.007 0.000 1.079 156 L CA 1.241 56.078 54.840 -0.004 0.000 0.752 156 L CB -0.389 41.661 42.059 -0.015 0.000 0.906 156 L HN 0.161 nan 8.230 nan 0.000 0.436 157 K N 0.118 120.510 120.400 -0.012 0.000 2.283 157 K HA -0.080 4.284 4.320 0.073 0.000 0.202 157 K C 2.123 178.721 176.600 -0.004 0.000 1.048 157 K CA 0.997 57.278 56.287 -0.010 0.000 0.948 157 K CB -0.139 32.353 32.500 -0.013 0.000 0.742 157 K HN 0.271 nan 8.250 nan 0.000 0.458 158 A N 0.715 123.534 122.820 -0.001 0.000 2.015 158 A HA -0.080 4.284 4.320 0.073 0.000 0.219 158 A C 2.211 179.799 177.584 0.007 0.000 1.163 158 A CA 1.085 53.124 52.037 0.004 0.000 0.646 158 A CB -0.244 18.760 19.000 0.007 0.000 0.806 158 A HN 0.054 nan 8.150 nan 0.000 0.448 159 V N -0.338 119.581 119.914 0.007 0.000 2.302 159 V HA 0.015 4.179 4.120 0.073 0.000 0.243 159 V C 0.719 176.816 176.094 0.006 0.000 1.036 159 V CA 1.645 63.951 62.300 0.010 0.000 1.020 159 V CB -0.181 31.649 31.823 0.012 0.000 0.657 159 V HN 0.651 nan 8.190 nan 0.000 0.453 160 D N -1.341 119.060 120.400 0.002 0.000 2.937 160 D HA 0.179 4.863 4.640 0.073 0.000 0.215 160 D C -2.378 173.919 176.300 -0.004 0.000 1.274 160 D CA -1.176 52.824 54.000 -0.000 0.000 0.869 160 D CB 2.568 43.368 40.800 -0.001 0.000 1.675 160 D HN -0.021 nan 8.370 nan 0.000 0.538 161 P HA -0.112 nan 4.420 nan 0.000 0.226 161 P C 1.014 178.308 177.300 -0.010 0.000 1.146 161 P CA 0.749 63.845 63.100 -0.007 0.000 0.773 161 P CB 0.181 31.878 31.700 -0.005 0.000 0.772 162 S N -1.688 114.006 115.700 -0.009 0.000 2.558 162 S HA 0.100 4.614 4.470 0.073 0.000 0.217 162 S C 0.915 175.505 174.600 -0.017 0.000 0.975 162 S CA -0.305 57.887 58.200 -0.012 0.000 0.912 162 S CB -0.791 62.404 63.200 -0.009 0.000 0.776 162 S HN 0.033 nan 8.310 nan 0.000 0.526 163 L N 1.700 122.912 121.223 -0.018 0.000 2.399 163 L HA 0.687 5.071 4.340 0.073 0.000 0.266 163 L C 0.357 177.208 176.870 -0.032 0.000 1.114 163 L CA -0.413 54.411 54.840 -0.026 0.000 0.804 163 L CB 1.463 43.510 42.059 -0.020 0.000 1.146 163 L HN 0.285 nan 8.230 nan 0.000 0.451 164 S N 0.145 115.817 115.700 -0.046 0.000 2.611 164 S HA 0.349 4.863 4.470 0.073 0.000 0.268 164 S C 0.348 174.903 174.600 -0.076 0.000 1.156 164 S CA -0.759 57.410 58.200 -0.053 0.000 0.817 164 S CB 1.154 64.326 63.200 -0.046 0.000 1.122 164 S HN 0.582 nan 8.310 nan 0.000 0.466 165 I N 0.496 121.020 120.570 -0.077 0.000 3.176 165 I HA 0.218 4.432 4.170 0.073 0.000 0.275 165 I C 0.990 177.048 176.117 -0.098 0.000 1.298 165 I CA 0.715 61.957 61.300 -0.097 0.000 1.445 165 I CB -0.416 37.531 38.000 -0.087 0.000 1.075 165 I HN 0.317 nan 8.210 nan 0.000 0.482 166 N N 1.258 119.912 118.700 -0.076 0.000 2.336 166 N HA 0.116 4.900 4.740 0.073 0.000 0.189 166 N C 0.137 175.601 175.510 -0.077 0.000 1.113 166 N CA 0.153 53.163 53.050 -0.065 0.000 0.858 166 N CB 0.296 38.756 38.487 -0.045 0.000 0.970 166 N HN 0.310 nan 8.380 nan 0.000 0.471 167 S N 0.137 115.777 115.700 -0.101 0.000 2.584 167 S HA 0.204 4.717 4.470 0.073 0.000 0.273 167 S C 0.738 175.241 174.600 -0.163 0.000 1.311 167 S CA -0.642 57.496 58.200 -0.104 0.000 1.034 167 S CB 1.163 64.305 63.200 -0.098 0.000 0.939 167 S HN 0.339 nan 8.310 nan 0.000 0.513 168 T N 0.131 114.617 114.554 -0.112 0.000 2.860 168 T HA 0.289 4.683 4.350 0.073 0.000 0.299 168 T C 0.848 175.424 174.700 -0.207 0.000 1.045 168 T CA -0.399 61.633 62.100 -0.112 0.000 1.071 168 T CB -0.001 68.870 68.868 0.006 0.000 0.985 168 T HN 0.345 nan 8.240 nan 0.000 0.537 169 F N 0.552 120.370 119.950 -0.220 0.000 2.161 169 F HA -0.049 4.520 4.527 0.070 0.000 0.300 169 F C 2.371 177.897 175.800 -0.456 0.000 1.089 169 F CA 1.379 59.036 58.000 -0.571 0.000 1.282 169 F CB -0.557 37.653 39.000 -1.317 0.000 1.010 169 F HN 0.573 nan 8.300 nan 0.000 0.485 170 D N -0.310 120.062 120.400 -0.047 0.000 2.149 170 D HA -0.207 4.477 4.640 0.073 0.000 0.198 170 D C 2.185 178.511 176.300 0.043 0.000 0.990 170 D CA 1.248 55.292 54.000 0.073 0.000 0.839 170 D CB -0.377 40.490 40.800 0.112 0.000 0.948 170 D HN 0.271 nan 8.370 nan 0.000 0.460 171 Q N 0.563 120.364 119.800 0.002 0.000 2.119 171 Q HA -0.031 4.353 4.340 0.073 0.000 0.201 171 Q C 2.129 178.121 176.000 -0.013 0.000 0.972 171 Q CA 0.949 56.749 55.803 -0.005 0.000 0.847 171 Q CB -0.374 28.352 28.738 -0.021 0.000 0.903 171 Q HN 0.294 nan 8.270 nan 0.000 0.433 172 L N -0.270 120.932 121.223 -0.035 0.000 2.201 172 L HA -0.031 4.353 4.340 0.073 0.000 0.212 172 L C 2.315 179.180 176.870 -0.007 0.000 1.105 172 L CA 0.826 55.650 54.840 -0.027 0.000 0.775 172 L CB -0.682 41.354 42.059 -0.038 0.000 0.913 172 L HN 0.307 nan 8.230 nan 0.000 0.440 173 A N 0.215 123.055 122.820 0.033 0.000 1.897 173 A HA -0.043 4.321 4.320 0.073 0.000 0.215 173 A C 2.547 180.142 177.584 0.018 0.000 1.181 173 A CA 1.331 53.395 52.037 0.044 0.000 0.620 173 A CB -0.540 18.565 19.000 0.175 0.000 0.821 173 A HN 0.344 nan 8.150 nan 0.000 0.443 174 A N -0.193 122.645 122.820 0.031 0.000 2.019 174 A HA 0.188 4.552 4.320 0.073 0.000 0.219 174 A C 2.269 179.859 177.584 0.011 0.000 1.164 174 A CA 1.815 53.866 52.037 0.023 0.000 0.644 174 A CB -0.693 18.322 19.000 0.025 0.000 0.805 174 A HN 1.034 nan 8.150 nan 0.000 0.449 175 A N -2.004 120.817 122.820 0.002 0.000 2.208 175 A HA 0.401 4.765 4.320 0.073 0.000 0.209 175 A C 1.828 179.410 177.584 -0.004 0.000 1.161 175 A CA 1.249 53.286 52.037 -0.001 0.000 0.782 175 A CB -0.768 18.229 19.000 -0.006 0.000 0.816 175 A HN 1.860 nan 8.150 nan 0.000 0.477 176 G N -2.246 106.544 108.800 -0.018 0.000 2.141 176 G HA2 -0.230 3.774 3.960 0.073 0.000 0.242 176 G HA3 -0.230 3.774 3.960 0.073 0.000 0.242 176 G C 0.713 175.579 174.900 -0.057 0.000 0.982 176 G CA 0.443 45.530 45.100 -0.021 0.000 0.662 176 G HN 0.694 nan 8.290 nan 0.000 0.527 177 V N -0.387 119.477 119.914 -0.083 0.000 3.431 177 V HA 0.629 4.793 4.120 0.073 0.000 0.253 177 V C 1.507 177.496 176.094 -0.176 0.000 1.184 177 V CA 1.680 63.939 62.300 -0.068 0.000 1.104 177 V CB 0.501 32.321 31.823 -0.005 0.000 0.799 177 V HN 1.194 nan 8.190 nan 0.000 0.462 178 A N -0.665 121.999 122.820 -0.260 0.000 2.384 178 A HA 0.795 5.159 4.320 0.073 0.000 0.312 178 A C -0.954 176.339 177.584 -0.485 0.000 1.113 178 A CA -0.454 51.461 52.037 -0.205 0.000 0.779 178 A CB 1.007 20.091 19.000 0.139 0.000 1.307 178 A HN 0.440 nan 8.150 nan 0.000 0.436 179 H N 0.231 119.387 119.070 0.143 0.000 2.782 179 H HA 0.568 5.166 4.556 0.071 0.000 0.347 179 H C -0.212 174.922 175.328 -0.323 0.000 1.038 179 H CA -0.207 55.825 56.048 -0.028 0.000 1.255 179 H CB 1.775 31.501 29.762 -0.060 0.000 1.623 179 H HN 0.883 nan 8.280 nan 0.000 0.525 180 A N 2.692 125.274 122.820 -0.396 0.000 2.354 180 A HA 0.507 4.871 4.320 0.073 0.000 0.269 180 A C 0.659 177.964 177.584 -0.465 0.000 1.109 180 A CA -0.279 51.232 52.037 -0.877 0.000 0.800 180 A CB 0.264 18.897 19.000 -0.612 0.000 1.045 180 A HN 0.753 nan 8.150 nan 0.000 0.489 181 T N -0.048 114.212 114.554 -0.489 0.000 2.940 181 T HA 0.738 5.132 4.350 0.073 0.000 0.288 181 T C -2.988 171.567 174.700 -0.242 0.000 1.045 181 T CA -2.192 59.736 62.100 -0.286 0.000 1.018 181 T CB 1.202 69.922 68.868 -0.246 0.000 1.151 181 T HN 0.341 nan 8.240 nan 0.000 0.529 182 P HA 0.222 nan 4.420 nan 0.000 0.267 182 P C 0.726 177.938 177.300 -0.147 0.000 1.201 182 P CA -0.106 62.911 63.100 -0.138 0.000 0.775 182 P CB 0.158 31.796 31.700 -0.104 0.000 0.854 183 A N 1.993 124.733 122.820 -0.132 0.000 1.978 183 A HA 0.226 4.590 4.320 0.073 0.000 0.220 183 A C 0.948 178.458 177.584 -0.124 0.000 1.170 183 A CA 2.132 54.083 52.037 -0.144 0.000 0.636 183 A CB -0.869 18.062 19.000 -0.116 0.000 0.810 183 A HN 0.774 nan 8.150 nan 0.000 0.448 184 A N 0.000 122.762 122.820 -0.097 0.000 2.254 184 A HA 0.000 4.364 4.320 0.073 0.000 0.244 184 A CA 0.000 51.991 52.037 -0.076 0.000 0.836 184 A CB 0.000 18.961 19.000 -0.066 0.000 0.831 184 A HN 0.000 nan 8.150 nan 0.000 0.486