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 2c86_1_A DATA FIRST_RESID 27 DATA SEQUENCE HMSSGNASWF QAIKAKKLNT PPPKFEGSGV PDNENIKPSQ QHGYWRRQAR DATA SEQUENCE FKPGKGGRCP VPDAWYFYYT GTGPAADLNW GDTQDGIVWV AAKGADTKSR DATA SEQUENCE SNQGTRDPDK FDQYPLRFSD GGPDGNFRWD FIPL 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 27 H HA 0.000 nan 4.556 nan 0.000 0.296 27 H C 0.000 175.311 175.328 -0.028 0.000 0.993 27 H CA 0.000 56.033 56.048 -0.025 0.000 1.023 27 H CB 0.000 29.748 29.762 -0.024 0.000 1.292 28 M N 1.468 121.123 119.600 0.093 0.000 1.960 28 M HA 0.319 4.790 4.480 -0.015 0.000 0.271 28 M C 0.268 176.557 176.300 -0.018 0.000 0.862 28 M CA 0.170 55.478 55.300 0.013 0.000 0.854 28 M CB 0.568 33.192 32.600 0.041 0.000 1.575 28 M HN 0.448 nan 8.290 nan 0.000 0.375 29 S N 1.240 116.920 115.700 -0.035 0.000 3.672 29 S HA -0.173 4.288 4.470 -0.015 0.000 0.319 29 S C 0.470 175.033 174.600 -0.060 0.000 1.151 29 S CA 1.000 59.167 58.200 -0.054 0.000 0.911 29 S CB -1.023 62.133 63.200 -0.073 0.000 0.939 29 S HN 0.898 nan 8.310 nan 0.000 0.524 30 S N -1.843 113.832 115.700 -0.042 0.000 3.561 30 S HA -0.194 4.267 4.470 -0.015 0.000 0.318 30 S C 0.976 175.539 174.600 -0.062 0.000 1.181 30 S CA 1.121 59.293 58.200 -0.046 0.000 0.916 30 S CB -2.307 60.859 63.200 -0.056 0.000 0.966 30 S HN 2.312 nan 8.310 nan 0.000 0.550 31 G N 1.247 110.013 108.800 -0.056 0.000 2.904 31 G HA2 0.026 3.977 3.960 -0.015 0.000 0.316 31 G HA3 0.026 3.977 3.960 -0.015 0.000 0.316 31 G C 0.645 175.470 174.900 -0.126 0.000 0.294 31 G CA 1.013 46.063 45.100 -0.082 0.000 1.212 31 G HN 0.764 nan 8.290 nan 0.000 0.207 32 N N -1.229 117.384 118.700 -0.144 0.000 2.967 32 N HA -0.190 4.541 4.740 -0.015 0.000 0.212 32 N C 1.063 176.524 175.510 -0.083 0.000 0.884 32 N CA 1.457 54.440 53.050 -0.113 0.000 1.030 32 N CB -1.383 37.035 38.487 -0.115 0.000 1.018 32 N HN 1.373 nan 8.380 nan 0.000 0.596 33 A N 0.583 123.315 122.820 -0.146 0.000 2.546 33 A HA 0.398 4.709 4.320 -0.015 0.000 0.243 33 A C 0.798 178.264 177.584 -0.197 0.000 1.063 33 A CA 0.781 52.719 52.037 -0.165 0.000 0.757 33 A CB 0.326 19.227 19.000 -0.165 0.000 0.991 33 A HN 0.336 nan 8.150 nan 0.000 0.503 34 S N 1.526 117.130 115.700 -0.161 0.000 2.568 34 S HA 0.059 4.520 4.470 -0.015 0.000 0.282 34 S C 0.925 175.416 174.600 -0.181 0.000 1.338 34 S CA -0.075 57.987 58.200 -0.231 0.000 1.045 34 S CB -0.023 63.063 63.200 -0.190 0.000 0.873 34 S HN 0.662 nan 8.310 nan 0.000 0.516 35 W N 3.064 124.208 121.300 -0.261 0.000 2.374 35 W HA 0.092 4.743 4.660 -0.015 0.000 0.288 35 W C 0.287 176.560 176.519 -0.410 0.000 1.218 35 W CA 0.129 57.206 57.345 -0.446 0.000 1.245 35 W CB 0.028 29.000 29.460 -0.813 0.000 1.126 35 W HN 0.524 nan 8.180 nan 0.000 0.545 36 F N 0.945 121.038 119.950 0.238 0.000 2.480 36 F HA 0.194 4.710 4.527 -0.018 0.000 0.329 36 F C 0.638 176.545 175.800 0.177 0.000 1.091 36 F CA -1.709 56.412 58.000 0.202 0.000 0.972 36 F CB 0.776 39.812 39.000 0.060 0.000 1.150 36 F HN -0.215 nan 8.300 nan 0.000 0.467 37 Q N 1.842 121.872 119.800 0.383 0.000 2.380 37 Q HA 0.169 4.500 4.340 -0.015 0.000 0.338 37 Q C -0.088 175.987 176.000 0.125 0.000 1.193 37 Q CA -0.104 55.849 55.803 0.250 0.000 1.023 37 Q CB 0.198 29.075 28.738 0.231 0.000 1.252 37 Q HN 0.726 nan 8.270 nan 0.000 0.422 38 A N 2.962 125.762 122.820 -0.033 0.000 2.366 38 A HA 0.429 4.740 4.320 -0.015 0.000 0.250 38 A C 0.335 177.863 177.584 -0.093 0.000 1.099 38 A CA -0.372 51.446 52.037 -0.365 0.000 0.794 38 A CB 0.030 18.702 19.000 -0.546 0.000 1.056 38 A HN 0.849 nan 8.150 nan 0.000 0.499 39 I N -1.340 119.174 120.570 -0.094 0.000 2.405 39 I HA 0.522 4.683 4.170 -0.015 0.000 0.280 39 I C -0.426 175.766 176.117 0.125 0.000 1.027 39 I CA -0.913 60.388 61.300 0.000 0.000 1.161 39 I CB 0.914 38.752 38.000 -0.271 0.000 1.300 39 I HN 0.329 nan 8.210 nan 0.000 0.463 40 K N 4.417 124.926 120.400 0.180 0.000 2.336 40 K HA 0.523 4.834 4.320 -0.015 0.000 0.262 40 K C 0.193 176.975 176.600 0.302 0.000 0.992 40 K CA 0.137 56.542 56.287 0.197 0.000 0.927 40 K CB 0.789 33.373 32.500 0.141 0.000 0.956 40 K HN 0.811 nan 8.250 nan 0.000 0.495 41 A N 1.970 124.943 122.820 0.256 0.000 2.312 41 A HA 0.294 4.605 4.320 -0.015 0.000 0.328 41 A C 0.444 178.007 177.584 -0.034 0.000 1.158 41 A CA -0.527 51.578 52.037 0.113 0.000 0.821 41 A CB 0.891 19.963 19.000 0.120 0.000 1.170 41 A HN 0.765 nan 8.150 nan 0.000 0.490 42 K N 0.784 121.086 120.400 -0.163 0.000 1.974 42 K HA 0.001 4.312 4.320 -0.015 0.000 0.211 42 K C 0.712 177.256 176.600 -0.094 0.000 1.039 42 K CA 1.025 57.241 56.287 -0.118 0.000 0.947 42 K CB -0.186 32.222 32.500 -0.152 0.000 0.735 42 K HN 0.633 nan 8.250 nan 0.000 0.441 43 K N 1.055 121.383 120.400 -0.121 0.000 2.386 43 K HA 0.153 4.464 4.320 -0.015 0.000 0.249 43 K C 1.091 177.652 176.600 -0.065 0.000 1.055 43 K CA -0.070 56.168 56.287 -0.082 0.000 0.930 43 K CB 0.058 32.507 32.500 -0.086 0.000 1.230 43 K HN 0.043 nan 8.250 nan 0.000 0.507 44 L N 0.697 121.895 121.223 -0.041 0.000 2.598 44 L HA 0.071 4.402 4.340 -0.015 0.000 0.202 44 L C 0.911 177.765 176.870 -0.026 0.000 1.190 44 L CA -0.182 54.644 54.840 -0.025 0.000 0.869 44 L CB -0.214 41.838 42.059 -0.011 0.000 1.529 44 L HN 0.649 nan 8.230 nan 0.000 0.520 45 N N 0.160 118.860 118.700 -0.001 0.000 2.691 45 N HA -0.181 4.550 4.740 -0.015 0.000 0.257 45 N C -0.389 175.121 175.510 -0.001 0.000 0.966 45 N CA 0.410 53.467 53.050 0.012 0.000 0.810 45 N CB -1.039 37.455 38.487 0.010 0.000 0.932 45 N HN 0.681 nan 8.380 nan 0.000 0.546 46 T N -1.277 113.268 114.554 -0.016 0.000 2.919 46 T HA 0.413 4.754 4.350 -0.015 0.000 0.302 46 T C -1.851 172.884 174.700 0.059 0.000 1.031 46 T CA -1.345 60.706 62.100 -0.081 0.000 1.127 46 T CB 1.580 70.271 68.868 -0.294 0.000 0.952 46 T HN -0.055 nan 8.240 nan 0.000 0.540 47 P HA 0.390 nan 4.420 nan 0.000 0.277 47 P C -2.687 174.742 177.300 0.215 0.000 1.271 47 P CA -1.937 61.236 63.100 0.121 0.000 0.795 47 P CB -0.806 30.924 31.700 0.050 0.000 1.101 48 P HA 0.122 nan 4.420 nan 0.000 0.264 48 P C -2.268 174.889 177.300 -0.238 0.000 1.193 48 P CA -0.558 62.483 63.100 -0.098 0.000 0.763 48 P CB -1.205 30.504 31.700 0.015 0.000 0.810 49 P HA -0.028 nan 4.420 nan 0.000 0.264 49 P C -0.309 176.795 177.300 -0.325 0.000 1.173 49 P CA 0.599 63.289 63.100 -0.683 0.000 0.761 49 P CB 0.299 31.179 31.700 -1.367 0.000 0.794 50 K N 3.061 123.302 120.400 -0.265 0.000 2.244 50 K HA 0.536 4.847 4.320 -0.015 0.000 0.260 50 K C -1.419 175.012 176.600 -0.281 0.000 0.951 50 K CA -0.382 55.826 56.287 -0.132 0.000 0.826 50 K CB 0.281 32.738 32.500 -0.073 0.000 1.108 50 K HN 0.156 nan 8.250 nan 0.000 0.433 51 F N 1.770 121.635 119.950 -0.142 0.000 2.480 51 F HA 0.345 4.859 4.527 -0.022 0.000 0.329 51 F C 0.307 176.083 175.800 -0.039 0.000 1.091 51 F CA -0.580 57.336 58.000 -0.140 0.000 0.972 51 F CB 1.929 40.879 39.000 -0.083 0.000 1.150 51 F HN 0.454 nan 8.300 nan 0.000 0.467 52 E N 2.180 122.445 120.200 0.108 0.000 2.044 52 E HA 0.488 4.829 4.350 -0.015 0.000 0.282 52 E C 0.492 177.204 176.600 0.187 0.000 1.031 52 E CA 0.045 56.513 56.400 0.113 0.000 0.824 52 E CB 0.723 30.453 29.700 0.049 0.000 1.076 52 E HN 0.866 nan 8.360 nan 0.000 0.395 53 G N 2.210 111.124 108.800 0.191 0.000 2.475 53 G HA2 -0.357 3.594 3.960 -0.015 0.000 0.223 53 G HA3 -0.357 3.594 3.960 -0.015 0.000 0.223 53 G C 1.017 176.058 174.900 0.235 0.000 1.201 53 G CA -0.008 45.208 45.100 0.193 0.000 0.962 53 G HN 0.608 nan 8.290 nan 0.000 0.586 54 S N 0.069 115.906 115.700 0.229 0.000 2.359 54 S HA 0.205 4.666 4.470 -0.015 0.000 0.223 54 S C 2.842 177.595 174.600 0.256 0.000 1.039 54 S CA 2.991 61.317 58.200 0.210 0.000 1.042 54 S CB -0.843 62.436 63.200 0.132 0.000 0.915 54 S HN 2.970 nan 8.310 nan 0.000 0.439 55 G N -0.303 108.729 108.800 0.387 0.000 2.143 55 G HA2 -0.189 3.762 3.960 -0.015 0.000 0.249 55 G HA3 -0.189 3.762 3.960 -0.015 0.000 0.249 55 G C -0.012 175.030 174.900 0.237 0.000 0.981 55 G CA 0.085 45.269 45.100 0.140 0.000 0.665 55 G HN 1.166 nan 8.290 nan 0.000 0.528 56 V N 2.258 122.191 119.914 0.032 0.000 2.378 56 V HA 0.476 4.587 4.120 -0.015 0.000 0.288 56 V C -1.645 173.918 176.094 -0.885 0.000 1.016 56 V CA -1.865 60.236 62.300 -0.331 0.000 0.840 56 V CB 1.805 33.588 31.823 -0.067 0.000 0.994 56 V HN 0.161 nan 8.190 nan 0.000 0.431 57 P HA 0.029 nan 4.420 nan 0.000 0.264 57 P C -0.513 176.276 177.300 -0.852 0.000 1.179 57 P CA -0.008 62.293 63.100 -1.332 0.000 0.763 57 P CB 0.571 31.244 31.700 -1.711 0.000 0.806 58 D N 1.867 121.872 120.400 -0.659 0.000 2.417 58 D HA 0.142 4.773 4.640 -0.015 0.000 0.250 58 D C 0.484 176.675 176.300 -0.183 0.000 1.166 58 D CA 0.909 54.712 54.000 -0.330 0.000 0.881 58 D CB -0.096 40.574 40.800 -0.217 0.000 1.164 58 D HN 0.202 nan 8.370 nan 0.000 0.467 59 N N 1.624 120.281 118.700 -0.072 0.000 2.371 59 N HA 0.072 4.803 4.740 -0.015 0.000 0.291 59 N C 0.154 175.657 175.510 -0.013 0.000 1.053 59 N CA -0.438 52.632 53.050 0.033 0.000 0.870 59 N CB 1.511 40.061 38.487 0.105 0.000 1.503 59 N HN 0.127 nan 8.380 nan 0.000 0.485 60 E N 1.865 122.067 120.200 0.003 0.000 2.107 60 E HA -0.038 4.303 4.350 -0.015 0.000 0.191 60 E C -0.260 176.313 176.600 -0.044 0.000 0.982 60 E CA 1.111 57.504 56.400 -0.012 0.000 0.809 60 E CB -0.226 29.482 29.700 0.013 0.000 0.756 60 E HN 0.588 nan 8.360 nan 0.000 0.459 61 N N 0.837 119.492 118.700 -0.076 0.000 3.034 61 N HA 0.353 5.084 4.740 -0.015 0.000 0.265 61 N C -0.725 174.692 175.510 -0.156 0.000 1.166 61 N CA -0.043 52.938 53.050 -0.115 0.000 1.081 61 N CB 0.411 38.808 38.487 -0.150 0.000 1.378 61 N HN -0.029 nan 8.380 nan 0.000 0.520 62 I N -0.219 120.278 120.570 -0.122 0.000 2.721 62 I HA 0.109 4.270 4.170 -0.015 0.000 0.292 62 I C -1.591 174.472 176.117 -0.090 0.000 1.674 62 I CA -0.661 60.554 61.300 -0.142 0.000 0.993 62 I CB 1.593 39.489 38.000 -0.175 0.000 1.448 62 I HN 0.085 nan 8.210 nan 0.000 0.500 63 K N 7.354 127.705 120.400 -0.082 0.000 2.205 63 K HA 0.411 4.722 4.320 -0.015 0.000 0.279 63 K C -1.989 174.588 176.600 -0.038 0.000 1.027 63 K CA -1.381 54.874 56.287 -0.053 0.000 0.932 63 K CB 0.619 33.090 32.500 -0.048 0.000 1.032 63 K HN 0.284 nan 8.250 nan 0.000 0.466 64 P HA -0.302 nan 4.420 nan 0.000 0.218 64 P C 1.138 178.420 177.300 -0.030 0.000 1.150 64 P CA 1.562 64.645 63.100 -0.028 0.000 0.841 64 P CB 0.126 31.808 31.700 -0.031 0.000 0.784 65 S N -1.109 114.568 115.700 -0.039 0.000 2.399 65 S HA -0.175 4.286 4.470 -0.015 0.000 0.231 65 S C 1.449 176.029 174.600 -0.032 0.000 1.022 65 S CA 0.936 59.099 58.200 -0.061 0.000 0.983 65 S CB -1.021 62.143 63.200 -0.059 0.000 0.803 65 S HN 0.302 nan 8.310 nan 0.000 0.480 66 Q N 0.720 120.544 119.800 0.039 0.000 2.237 66 Q HA 0.275 4.606 4.340 -0.015 0.000 0.252 66 Q C -0.580 175.544 176.000 0.207 0.000 0.877 66 Q CA -0.130 55.772 55.803 0.165 0.000 1.011 66 Q CB 0.315 29.058 28.738 0.009 0.000 1.118 66 Q HN 0.445 nan 8.270 nan 0.000 0.458 67 Q N 1.501 121.440 119.800 0.232 0.000 2.655 67 Q HA 0.188 4.519 4.340 -0.015 0.000 0.228 67 Q C -0.960 175.247 176.000 0.346 0.000 1.186 67 Q CA 0.035 55.963 55.803 0.209 0.000 1.004 67 Q CB 0.241 29.025 28.738 0.076 0.000 1.242 67 Q HN 0.546 nan 8.270 nan 0.000 0.558 68 H N -2.024 117.194 119.070 0.247 0.000 3.068 68 H HA 0.806 5.353 4.556 -0.015 0.000 0.342 68 H C -0.360 175.322 175.328 0.590 0.000 1.284 68 H CA -0.907 55.338 56.048 0.329 0.000 1.181 68 H CB 1.457 31.183 29.762 -0.061 0.000 1.898 68 H HN 0.444 nan 8.280 nan 0.000 0.540 69 G N 0.197 109.455 108.800 0.765 0.000 2.392 69 G HA2 0.361 4.312 3.960 -0.015 0.000 0.260 69 G HA3 0.361 4.312 3.960 -0.015 0.000 0.260 69 G C -2.051 173.072 174.900 0.373 0.000 1.226 69 G CA -0.470 44.884 45.100 0.423 0.000 0.913 69 G HN 0.981 nan 8.290 nan 0.000 0.483 70 Y N -2.506 117.468 120.300 -0.542 0.000 2.588 70 Y HA 0.783 5.319 4.550 -0.023 0.000 0.343 70 Y C -1.879 173.609 175.900 -0.686 0.000 1.065 70 Y CA -2.308 55.380 58.100 -0.688 0.000 1.038 70 Y CB 1.350 39.066 38.460 -1.241 0.000 1.297 70 Y HN 0.567 nan 8.280 nan 0.000 0.467 71 W N 2.925 124.185 121.300 -0.067 0.000 2.329 71 W HA 0.622 5.265 4.660 -0.028 0.000 0.312 71 W C -0.037 176.732 176.519 0.416 0.000 1.054 71 W CA -0.656 56.781 57.345 0.154 0.000 1.245 71 W CB 1.610 31.183 29.460 0.188 0.000 1.255 71 W HN 0.415 nan 8.180 nan 0.000 0.436 72 R N 3.710 124.551 120.500 0.568 0.000 2.312 72 R HA 0.352 4.683 4.340 -0.015 0.000 0.311 72 R C 0.116 176.477 176.300 0.102 0.000 1.004 72 R CA -0.874 55.453 56.100 0.379 0.000 0.902 72 R CB 0.920 31.467 30.300 0.410 0.000 1.073 72 R HN 0.474 nan 8.270 nan 0.000 0.457 73 R N 3.719 123.889 120.500 -0.550 0.000 2.242 73 R HA 0.034 4.365 4.340 -0.015 0.000 0.334 73 R C -1.040 174.980 176.300 -0.466 0.000 1.071 73 R CA -0.121 55.260 56.100 -1.199 0.000 0.922 73 R CB 0.828 30.070 30.300 -1.763 0.000 1.023 73 R HN 0.561 nan 8.270 nan 0.000 0.458 74 Q N 3.271 122.921 119.800 -0.250 0.000 2.348 74 Q HA 0.398 4.729 4.340 -0.015 0.000 0.265 74 Q C -1.242 174.686 176.000 -0.121 0.000 0.998 74 Q CA -0.355 55.403 55.803 -0.075 0.000 0.831 74 Q CB 1.900 30.712 28.738 0.124 0.000 1.251 74 Q HN 0.724 nan 8.270 nan 0.000 0.456 75 A N 4.196 126.921 122.820 -0.159 0.000 2.409 75 A HA 0.596 4.907 4.320 -0.015 0.000 0.262 75 A C -0.527 176.829 177.584 -0.381 0.000 1.113 75 A CA -0.316 51.559 52.037 -0.270 0.000 0.790 75 A CB 0.365 19.208 19.000 -0.261 0.000 1.046 75 A HN 0.790 nan 8.150 nan 0.000 0.496 76 R N 0.487 120.700 120.500 -0.478 0.000 2.758 76 R HA 0.803 5.134 4.340 -0.015 0.000 0.265 76 R C -1.295 174.542 176.300 -0.772 0.000 1.016 76 R CA -0.198 55.667 56.100 -0.392 0.000 1.040 76 R CB 1.074 31.294 30.300 -0.133 0.000 1.152 76 R HN 0.624 nan 8.270 nan 0.000 0.503 77 F N -0.486 119.483 119.950 0.031 0.000 2.599 77 F HA 0.474 4.984 4.527 -0.030 0.000 0.311 77 F C 0.039 175.854 175.800 0.026 0.000 1.076 77 F CA -0.990 57.024 58.000 0.024 0.000 0.937 77 F CB 1.811 40.820 39.000 0.015 0.000 1.282 77 F HN -0.002 nan 8.300 nan 0.000 0.460 78 K N 2.314 122.844 120.400 0.216 0.000 2.164 78 K HA 0.536 4.847 4.320 -0.015 0.000 0.258 78 K C -2.918 173.747 176.600 0.108 0.000 0.951 78 K CA -2.056 54.306 56.287 0.125 0.000 0.844 78 K CB 2.054 34.607 32.500 0.088 0.000 1.099 78 K HN 0.181 nan 8.250 nan 0.000 0.435 79 P HA 0.193 nan 4.420 nan 0.000 0.269 79 P C -0.275 177.050 177.300 0.041 0.000 1.215 79 P CA -0.012 63.118 63.100 0.050 0.000 0.780 79 P CB 0.803 32.527 31.700 0.039 0.000 0.898 80 G N 0.952 109.768 108.800 0.027 0.000 2.392 80 G HA2 0.128 4.079 3.960 -0.015 0.000 0.260 80 G HA3 0.128 4.079 3.960 -0.015 0.000 0.260 80 G C 0.049 174.954 174.900 0.010 0.000 1.226 80 G CA -0.620 44.492 45.100 0.021 0.000 0.913 80 G HN 0.321 nan 8.290 nan 0.000 0.483 81 K N 0.323 120.729 120.400 0.009 0.000 1.978 81 K HA 0.096 4.407 4.320 -0.015 0.000 0.221 81 K C 1.540 178.136 176.600 -0.007 0.000 1.036 81 K CA 1.040 57.328 56.287 0.002 0.000 0.996 81 K CB -1.155 31.348 32.500 0.004 0.000 0.755 81 K HN 0.927 nan 8.250 nan 0.000 0.445 82 G N 0.802 109.597 108.800 -0.008 0.000 2.508 82 G HA2 0.376 4.327 3.960 -0.015 0.000 0.301 82 G HA3 0.376 4.327 3.960 -0.015 0.000 0.301 82 G C 0.860 175.735 174.900 -0.041 0.000 0.965 82 G CA 0.242 45.330 45.100 -0.020 0.000 1.339 82 G HN 0.687 nan 8.290 nan 0.000 0.455 83 G N 3.224 111.993 108.800 -0.052 0.000 4.430 83 G HA2 -0.345 3.606 3.960 -0.015 0.000 0.332 83 G HA3 -0.345 3.606 3.960 -0.015 0.000 0.332 83 G C 0.602 175.450 174.900 -0.088 0.000 1.338 83 G CA 1.154 46.202 45.100 -0.087 0.000 1.024 83 G HN 0.946 nan 8.290 nan 0.000 0.750 84 R N -1.865 118.565 120.500 -0.116 0.000 3.132 84 R HA 0.714 5.045 4.340 -0.015 0.000 0.257 84 R C -1.200 175.117 176.300 0.028 0.000 1.203 84 R CA 0.101 56.173 56.100 -0.046 0.000 1.008 84 R CB 0.688 30.958 30.300 -0.051 0.000 1.378 84 R HN 0.769 nan 8.270 nan 0.000 0.448 85 C N 2.059 121.458 119.300 0.166 0.000 2.346 85 C HA 0.474 4.925 4.460 -0.015 0.000 0.326 85 C C -2.466 172.735 174.990 0.351 0.000 1.224 85 C CA -1.680 57.461 59.018 0.204 0.000 1.408 85 C CB 1.602 29.413 27.740 0.119 0.000 2.089 85 C HN 0.525 nan 8.230 nan 0.000 0.456 86 P HA 0.095 nan 4.420 nan 0.000 0.264 86 P C 0.398 177.713 177.300 0.024 0.000 1.537 86 P CA 0.685 63.908 63.100 0.205 0.000 1.189 86 P CB -0.054 31.768 31.700 0.205 0.000 1.687 87 V N 2.651 122.546 119.914 -0.033 0.000 3.376 87 V HA 0.268 4.379 4.120 -0.015 0.000 0.303 87 V C -1.806 174.244 176.094 -0.074 0.000 1.100 87 V CA -1.920 60.358 62.300 -0.036 0.000 1.126 87 V CB -0.988 30.825 31.823 -0.016 0.000 1.085 87 V HN 0.261 nan 8.190 nan 0.000 0.480 88 P HA 0.129 nan 4.420 nan 0.000 0.270 88 P C -0.435 176.851 177.300 -0.023 0.000 1.227 88 P CA -0.065 63.020 63.100 -0.025 0.000 0.788 88 P CB 0.345 32.040 31.700 -0.008 0.000 0.926 89 D N -0.602 119.811 120.400 0.022 0.000 2.312 89 D HA 0.414 5.045 4.640 -0.015 0.000 0.244 89 D C 0.127 176.496 176.300 0.116 0.000 1.328 89 D CA 0.536 54.559 54.000 0.039 0.000 0.965 89 D CB 0.139 41.015 40.800 0.127 0.000 1.140 89 D HN 0.502 nan 8.370 nan 0.000 0.523 90 A N -0.782 122.081 122.820 0.072 0.000 2.605 90 A HA 0.569 4.880 4.320 -0.015 0.000 0.294 90 A C -2.095 175.512 177.584 0.039 0.000 1.062 90 A CA -0.813 51.319 52.037 0.159 0.000 0.682 90 A CB 0.900 19.943 19.000 0.071 0.000 1.278 90 A HN 0.419 nan 8.150 nan 0.000 0.410 91 W N 0.009 121.311 121.300 0.004 0.000 2.883 91 W HA 0.704 5.392 4.660 0.045 0.000 0.335 91 W C -1.087 175.528 176.519 0.161 0.000 1.083 91 W CA -0.298 57.129 57.345 0.137 0.000 1.233 91 W CB 1.228 30.729 29.460 0.067 0.000 1.412 91 W HN 0.638 nan 8.180 nan 0.000 0.490 92 Y N 1.372 121.939 120.300 0.444 0.000 2.534 92 Y HA 0.586 5.120 4.550 -0.026 0.000 0.329 92 Y C -0.472 175.279 175.900 -0.249 0.000 1.154 92 Y CA -1.436 56.753 58.100 0.148 0.000 1.192 92 Y CB 1.430 39.803 38.460 -0.146 0.000 1.275 92 Y HN 0.287 nan 8.280 nan 0.000 0.491 93 F N 2.162 121.673 119.950 -0.731 0.000 2.436 93 F HA 0.601 5.120 4.527 -0.014 0.000 0.340 93 F C -1.752 173.260 175.800 -1.313 0.000 1.113 93 F CA -1.039 56.171 58.000 -1.316 0.000 1.022 93 F CB 0.520 38.630 39.000 -1.483 0.000 1.128 93 F HN 0.339 nan 8.300 nan 0.000 0.466 94 Y N 4.419 123.613 120.300 -1.842 0.000 2.492 94 Y HA 0.406 4.942 4.550 -0.022 0.000 0.346 94 Y C -1.126 173.737 175.900 -1.729 0.000 0.997 94 Y CA -1.339 55.867 58.100 -1.489 0.000 1.025 94 Y CB 1.044 38.792 38.460 -1.185 0.000 1.263 94 Y HN 0.446 nan 8.280 nan 0.000 0.454 95 Y N 0.063 120.066 120.300 -0.496 0.000 2.397 95 Y HA 0.209 4.752 4.550 -0.011 0.000 0.335 95 Y C 0.958 176.900 175.900 0.070 0.000 1.213 95 Y CA -0.953 57.029 58.100 -0.196 0.000 1.391 95 Y CB 0.224 38.660 38.460 -0.040 0.000 1.293 95 Y HN 0.537 nan 8.280 nan 0.000 0.557 96 T N 2.018 116.799 114.554 0.377 0.000 2.718 96 T HA 0.180 4.521 4.350 -0.015 0.000 0.265 96 T C 1.220 176.085 174.700 0.275 0.000 1.014 96 T CA 1.175 63.539 62.100 0.441 0.000 1.172 96 T CB -0.449 68.649 68.868 0.384 0.000 1.007 96 T HN 1.196 nan 8.240 nan 0.000 0.500 97 G N 2.575 111.531 108.800 0.260 0.000 2.157 97 G HA2 -0.209 3.742 3.960 -0.015 0.000 0.248 97 G HA3 -0.209 3.742 3.960 -0.015 0.000 0.248 97 G C 0.227 175.213 174.900 0.143 0.000 0.979 97 G CA 0.202 45.397 45.100 0.159 0.000 0.650 97 G HN 1.442 nan 8.290 nan 0.000 0.529 98 T N -2.408 112.263 114.554 0.195 0.000 2.900 98 T HA 0.906 5.247 4.350 -0.015 0.000 0.295 98 T C 0.578 175.334 174.700 0.093 0.000 1.044 98 T CA 0.506 62.694 62.100 0.147 0.000 0.995 98 T CB 2.469 71.475 68.868 0.231 0.000 1.072 98 T HN 2.339 nan 8.240 nan 0.000 0.473 99 G N 2.963 111.724 108.800 -0.065 0.000 2.710 99 G HA2 -0.026 3.925 3.960 -0.015 0.000 0.668 99 G HA3 -0.026 3.925 3.960 -0.015 0.000 0.668 99 G C -2.163 172.540 174.900 -0.328 0.000 1.320 99 G CA -0.362 44.494 45.100 -0.406 0.000 0.860 99 G HN 0.706 nan 8.290 nan 0.000 0.538 100 P HA 0.191 nan 4.420 nan 0.000 0.236 100 P C 0.727 177.908 177.300 -0.197 0.000 1.172 100 P CA 1.908 64.837 63.100 -0.285 0.000 0.759 100 P CB 0.163 31.684 31.700 -0.297 0.000 0.843 101 A N -0.813 121.884 122.820 -0.204 0.000 2.674 101 A HA 0.603 4.914 4.320 -0.015 0.000 0.286 101 A C 1.579 179.033 177.584 -0.217 0.000 0.980 101 A CA 0.171 52.047 52.037 -0.268 0.000 1.028 101 A CB -0.172 18.549 19.000 -0.465 0.000 1.199 101 A HN 0.059 nan 8.150 nan 0.000 0.499 102 A N 0.696 123.466 122.820 -0.083 0.000 2.172 102 A HA -0.058 4.253 4.320 -0.015 0.000 0.216 102 A C 1.452 179.045 177.584 0.014 0.000 1.154 102 A CA 1.510 53.553 52.037 0.011 0.000 0.701 102 A CB -0.283 18.731 19.000 0.024 0.000 0.789 102 A HN 0.613 nan 8.150 nan 0.000 0.465 103 D N -0.552 119.837 120.400 -0.018 0.000 2.340 103 D HA 0.095 4.726 4.640 -0.015 0.000 0.220 103 D C 0.360 176.663 176.300 0.005 0.000 1.039 103 D CA -0.022 53.975 54.000 -0.004 0.000 0.866 103 D CB -0.266 40.523 40.800 -0.017 0.000 0.913 103 D HN 0.406 nan 8.370 nan 0.000 0.523 104 L N 1.061 122.292 121.223 0.013 0.000 2.334 104 L HA 0.250 4.581 4.340 -0.015 0.000 0.277 104 L C 0.486 177.393 176.870 0.062 0.000 1.075 104 L CA -0.955 53.914 54.840 0.049 0.000 0.804 104 L CB 0.857 42.980 42.059 0.107 0.000 1.174 104 L HN -0.224 nan 8.230 nan 0.000 0.438 105 N N 0.521 119.220 118.700 -0.002 0.000 2.444 105 N HA 0.023 4.754 4.740 -0.015 0.000 0.255 105 N C -0.651 174.669 175.510 -0.316 0.000 1.255 105 N CA -0.381 52.636 53.050 -0.057 0.000 0.933 105 N CB 0.416 38.873 38.487 -0.051 0.000 1.143 105 N HN 0.494 nan 8.380 nan 0.000 0.453 106 W N 0.290 121.233 121.300 -0.596 0.000 2.264 106 W HA 0.322 4.980 4.660 -0.003 0.000 0.331 106 W C 1.264 177.118 176.519 -1.108 0.000 1.364 106 W CA 1.520 58.106 57.345 -1.265 0.000 1.253 106 W CB 0.125 29.262 29.460 -0.538 0.000 1.215 106 W HN 0.793 nan 8.180 nan 0.000 0.561 107 G N 3.047 110.573 108.800 -2.123 0.000 2.238 107 G HA2 -0.283 3.668 3.960 -0.015 0.000 0.217 107 G HA3 -0.283 3.668 3.960 -0.015 0.000 0.217 107 G C -0.205 174.363 174.900 -0.554 0.000 0.996 107 G CA -0.143 44.322 45.100 -1.058 0.000 0.632 107 G HN 0.496 nan 8.290 nan 0.000 0.503 108 D N 2.440 122.606 120.400 -0.390 0.000 2.412 108 D HA 0.414 5.045 4.640 -0.015 0.000 0.257 108 D C 0.713 177.178 176.300 0.275 0.000 1.217 108 D CA 0.728 54.760 54.000 0.054 0.000 0.897 108 D CB 0.781 41.649 40.800 0.112 0.000 1.132 108 D HN 0.146 nan 8.370 nan 0.000 0.493 109 T N 3.287 117.926 114.554 0.142 0.000 2.817 109 T HA 0.210 4.551 4.350 -0.015 0.000 0.295 109 T C 0.308 175.070 174.700 0.103 0.000 0.958 109 T CA 0.048 62.231 62.100 0.137 0.000 1.157 109 T CB 0.385 69.303 68.868 0.084 0.000 0.898 109 T HN 0.271 nan 8.240 nan 0.000 0.536 110 Q N 1.834 121.686 119.800 0.086 0.000 2.353 110 Q HA 0.272 4.603 4.340 -0.015 0.000 0.275 110 Q C -1.354 174.668 176.000 0.037 0.000 1.029 110 Q CA -0.769 55.058 55.803 0.040 0.000 0.848 110 Q CB 1.691 30.432 28.738 0.005 0.000 1.390 110 Q HN 0.551 nan 8.270 nan 0.000 0.401 111 D N 1.149 121.570 120.400 0.035 0.000 2.488 111 D HA 0.272 4.903 4.640 -0.015 0.000 0.238 111 D C 0.865 177.189 176.300 0.039 0.000 1.138 111 D CA 2.316 56.345 54.000 0.049 0.000 0.873 111 D CB 0.630 41.448 40.800 0.030 0.000 1.183 111 D HN 0.764 nan 8.370 nan 0.000 0.458 112 G N 2.912 111.770 108.800 0.098 0.000 2.159 112 G HA2 -0.185 3.766 3.960 -0.015 0.000 0.256 112 G HA3 -0.185 3.766 3.960 -0.015 0.000 0.256 112 G C 0.253 175.254 174.900 0.169 0.000 0.977 112 G CA 0.402 45.513 45.100 0.018 0.000 0.652 112 G HN 0.501 nan 8.290 nan 0.000 0.531 113 I N 0.320 121.013 120.570 0.205 0.000 2.498 113 I HA 0.588 4.749 4.170 -0.015 0.000 0.290 113 I C -0.114 176.028 176.117 0.040 0.000 1.032 113 I CA -1.250 60.111 61.300 0.102 0.000 1.073 113 I CB 1.746 39.560 38.000 -0.309 0.000 1.251 113 I HN -0.145 nan 8.210 nan 0.000 0.426 114 V N 5.170 125.140 119.914 0.093 0.000 2.357 114 V HA 0.313 4.424 4.120 -0.015 0.000 0.284 114 V C -0.836 175.234 176.094 -0.039 0.000 1.018 114 V CA -0.499 61.827 62.300 0.045 0.000 0.841 114 V CB 1.504 33.369 31.823 0.071 0.000 0.991 114 V HN 0.638 nan 8.190 nan 0.000 0.437 115 W N 5.267 126.551 121.300 -0.026 0.000 2.335 115 W HA 0.610 5.271 4.660 0.001 0.000 0.306 115 W C -0.010 176.503 176.519 -0.009 0.000 1.216 115 W CA -0.608 56.567 57.345 -0.283 0.000 1.237 115 W CB 1.645 30.557 29.460 -0.914 0.000 1.243 115 W HN 0.527 nan 8.180 nan 0.000 0.493 116 V N 1.118 121.408 119.914 0.627 0.000 2.962 116 V HA 1.003 5.114 4.120 -0.015 0.000 0.313 116 V C -0.531 176.189 176.094 1.044 0.000 1.099 116 V CA -1.367 61.349 62.300 0.693 0.000 0.971 116 V CB 1.477 33.530 31.823 0.383 0.000 1.028 116 V HN 0.698 nan 8.190 nan 0.000 0.430 117 A N 1.730 124.937 122.820 0.645 0.000 2.577 117 A HA 0.937 5.248 4.320 -0.015 0.000 0.297 117 A C -0.212 177.461 177.584 0.148 0.000 1.060 117 A CA -0.261 51.949 52.037 0.288 0.000 0.697 117 A CB 1.126 19.974 19.000 -0.252 0.000 1.281 117 A HN 2.483 nan 8.150 nan 0.000 0.402 118 A N 2.062 124.938 122.820 0.093 0.000 2.483 118 A HA 0.507 4.818 4.320 -0.015 0.000 0.238 118 A C 0.690 178.273 177.584 -0.003 0.000 1.070 118 A CA 0.274 52.341 52.037 0.050 0.000 0.770 118 A CB -0.030 18.987 19.000 0.028 0.000 1.008 118 A HN 1.153 nan 8.150 nan 0.000 0.497 119 K N 1.598 122.006 120.400 0.012 0.000 2.489 119 K HA 0.339 4.650 4.320 -0.015 0.000 0.278 119 K C 0.518 177.093 176.600 -0.042 0.000 1.000 119 K CA 0.437 56.718 56.287 -0.011 0.000 1.012 119 K CB -0.122 32.385 32.500 0.012 0.000 0.903 119 K HN 1.986 nan 8.250 nan 0.000 0.485 120 G N 1.277 110.036 108.800 -0.069 0.000 2.415 120 G HA2 -0.012 3.939 3.960 -0.015 0.000 0.283 120 G HA3 -0.012 3.939 3.960 -0.015 0.000 0.283 120 G C -0.252 174.581 174.900 -0.112 0.000 1.014 120 G CA -0.007 45.042 45.100 -0.084 0.000 1.323 120 G HN 1.037 nan 8.290 nan 0.000 0.502 121 A N 1.169 123.880 122.820 -0.181 0.000 2.398 121 A HA 0.663 4.974 4.320 -0.015 0.000 0.301 121 A C -0.175 177.187 177.584 -0.370 0.000 1.041 121 A CA -0.467 51.425 52.037 -0.242 0.000 0.711 121 A CB 1.424 20.281 19.000 -0.238 0.000 1.240 121 A HN 0.384 nan 8.150 nan 0.000 0.420 122 D N 3.029 123.222 120.400 -0.344 0.000 2.357 122 D HA 0.095 4.726 4.640 -0.015 0.000 0.265 122 D C 1.615 177.552 176.300 -0.605 0.000 1.334 122 D CA 0.953 54.747 54.000 -0.343 0.000 0.984 122 D CB 0.639 41.316 40.800 -0.205 0.000 1.077 122 D HN 0.617 nan 8.370 nan 0.000 0.514 123 T N 0.785 114.965 114.554 -0.625 0.000 3.051 123 T HA -0.123 4.218 4.350 -0.015 0.000 0.269 123 T C 1.599 176.128 174.700 -0.285 0.000 1.127 123 T CA 0.551 62.224 62.100 -0.711 0.000 1.107 123 T CB 0.217 68.675 68.868 -0.685 0.000 0.898 123 T HN 0.045 nan 8.240 nan 0.000 0.517 124 K N 2.134 122.413 120.400 -0.202 0.000 2.400 124 K HA 0.199 4.510 4.320 -0.015 0.000 0.194 124 K C 1.158 177.748 176.600 -0.017 0.000 1.033 124 K CA -0.032 56.211 56.287 -0.074 0.000 1.021 124 K CB -0.036 32.421 32.500 -0.072 0.000 0.808 124 K HN 0.611 nan 8.250 nan 0.000 0.505 125 S N 0.095 115.778 115.700 -0.029 0.000 2.634 125 S HA 0.422 4.883 4.470 -0.015 0.000 0.261 125 S C -0.209 174.502 174.600 0.184 0.000 1.271 125 S CA -0.690 57.545 58.200 0.059 0.000 0.985 125 S CB 1.067 64.292 63.200 0.042 0.000 0.968 125 S HN 0.029 nan 8.310 nan 0.000 0.568 126 R N 0.653 121.222 120.500 0.114 0.000 2.584 126 R HA 0.431 4.762 4.340 -0.015 0.000 0.276 126 R C -0.347 175.962 176.300 0.015 0.000 1.046 126 R CA -0.479 55.669 56.100 0.080 0.000 0.906 126 R CB 1.728 32.068 30.300 0.067 0.000 1.215 126 R HN 0.959 nan 8.270 nan 0.000 0.449 127 S N 0.729 116.401 115.700 -0.046 0.000 2.652 127 S HA 0.253 4.714 4.470 -0.015 0.000 0.267 127 S C 0.462 175.028 174.600 -0.056 0.000 1.201 127 S CA -0.441 57.696 58.200 -0.105 0.000 0.996 127 S CB 0.637 63.671 63.200 -0.277 0.000 1.054 127 S HN 0.662 nan 8.310 nan 0.000 0.561 128 N N -0.570 118.088 118.700 -0.070 0.000 2.497 128 N HA 0.201 4.932 4.740 -0.015 0.000 0.284 128 N C 0.356 175.852 175.510 -0.023 0.000 1.459 128 N CA -0.538 52.496 53.050 -0.026 0.000 0.899 128 N CB 0.434 38.908 38.487 -0.020 0.000 1.316 128 N HN 0.464 nan 8.380 nan 0.000 0.500 129 Q N 0.357 120.131 119.800 -0.043 0.000 2.212 129 Q HA 0.164 4.495 4.340 -0.015 0.000 0.199 129 Q C 1.146 177.338 176.000 0.321 0.000 0.950 129 Q CA 1.098 56.895 55.803 -0.009 0.000 0.863 129 Q CB -0.116 28.482 28.738 -0.232 0.000 0.944 129 Q HN 0.562 nan 8.270 nan 0.000 0.465 130 G N 1.238 110.226 108.800 0.313 0.000 2.550 130 G HA2 -0.313 3.638 3.960 -0.015 0.000 0.277 130 G HA3 -0.313 3.638 3.960 -0.015 0.000 0.277 130 G C 0.040 175.181 174.900 0.402 0.000 1.190 130 G CA 0.573 45.849 45.100 0.293 0.000 0.971 130 G HN 0.492 nan 8.290 nan 0.000 0.559 131 T N -2.128 112.456 114.554 0.049 0.000 2.907 131 T HA 0.696 5.037 4.350 -0.015 0.000 0.292 131 T C 0.063 174.147 174.700 -1.026 0.000 1.043 131 T CA -0.221 61.667 62.100 -0.352 0.000 1.003 131 T CB 2.256 71.020 68.868 -0.174 0.000 1.084 131 T HN 0.813 nan 8.240 nan 0.000 0.483 132 R N 1.398 120.946 120.500 -1.585 0.000 2.449 132 R HA 0.064 4.395 4.340 -0.015 0.000 0.296 132 R C -0.608 175.217 176.300 -0.792 0.000 1.047 132 R CA -0.202 54.882 56.100 -1.693 0.000 1.018 132 R CB 0.132 29.785 30.300 -1.078 0.000 0.962 132 R HN 0.772 nan 8.270 nan 0.000 0.428 133 D N 6.592 126.580 120.400 -0.687 0.000 2.374 133 D HA 0.081 4.712 4.640 -0.015 0.000 0.240 133 D C -1.721 174.492 176.300 -0.145 0.000 1.229 133 D CA -2.146 51.658 54.000 -0.327 0.000 0.895 133 D CB 1.152 41.791 40.800 -0.269 0.000 1.046 133 D HN 0.316 nan 8.370 nan 0.000 0.498 134 P HA 0.061 nan 4.420 nan 0.000 0.279 134 P C -0.404 176.915 177.300 0.032 0.000 1.451 134 P CA 0.221 63.314 63.100 -0.012 0.000 0.783 134 P CB 0.216 31.906 31.700 -0.017 0.000 1.490 135 D N 0.736 121.163 120.400 0.046 0.000 2.945 135 D HA 0.108 4.739 4.640 -0.015 0.000 0.369 135 D C -0.284 176.067 176.300 0.084 0.000 1.294 135 D CA -0.109 53.913 54.000 0.038 0.000 0.778 135 D CB 0.281 41.067 40.800 -0.024 0.000 1.188 135 D HN 0.197 nan 8.370 nan 0.000 0.479 136 K N 0.350 120.829 120.400 0.132 0.000 2.578 136 K HA 0.346 4.657 4.320 -0.015 0.000 0.250 136 K C -1.160 175.579 176.600 0.232 0.000 0.955 136 K CA -0.736 55.642 56.287 0.152 0.000 0.825 136 K CB 0.952 33.499 32.500 0.079 0.000 1.151 136 K HN -0.250 nan 8.250 nan 0.000 0.432 137 F N 2.335 122.312 119.950 0.045 0.000 2.371 137 F HA 0.226 4.744 4.527 -0.015 0.000 0.363 137 F C 0.272 176.153 175.800 0.135 0.000 1.122 137 F CA -0.303 57.782 58.000 0.141 0.000 1.129 137 F CB 0.956 40.063 39.000 0.179 0.000 1.173 137 F HN 0.565 nan 8.300 nan 0.000 0.489 138 D N 1.653 122.189 120.400 0.225 0.000 2.362 138 D HA 0.016 4.647 4.640 -0.015 0.000 0.238 138 D C 0.086 176.541 176.300 0.257 0.000 1.212 138 D CA -0.015 54.088 54.000 0.172 0.000 0.902 138 D CB 0.401 41.250 40.800 0.081 0.000 1.180 138 D HN 0.472 nan 8.370 nan 0.000 0.445 139 Q N -0.040 119.882 119.800 0.204 0.000 2.342 139 Q HA -0.060 4.271 4.340 -0.015 0.000 0.330 139 Q C -1.065 175.111 176.000 0.293 0.000 1.117 139 Q CA 0.814 56.767 55.803 0.250 0.000 1.010 139 Q CB 0.254 29.113 28.738 0.201 0.000 1.204 139 Q HN 0.443 nan 8.270 nan 0.000 0.400 140 Y N 4.998 125.431 120.300 0.221 0.000 2.328 140 Y HA 0.279 4.819 4.550 -0.016 0.000 0.337 140 Y C -1.778 174.351 175.900 0.382 0.000 1.008 140 Y CA -2.377 55.889 58.100 0.277 0.000 1.129 140 Y CB 1.213 39.772 38.460 0.166 0.000 1.185 140 Y HN 0.591 nan 8.280 nan 0.000 0.476 141 P HA -0.111 nan 4.420 nan 0.000 0.264 141 P C -0.687 176.723 177.300 0.183 0.000 1.183 141 P CA 0.384 63.577 63.100 0.155 0.000 0.763 141 P CB 0.923 32.628 31.700 0.009 0.000 0.807 142 L N 4.894 126.192 121.223 0.125 0.000 2.255 142 L HA 0.275 4.606 4.340 -0.015 0.000 0.289 142 L C 1.023 177.967 176.870 0.125 0.000 1.046 142 L CA -0.417 54.402 54.840 -0.034 0.000 0.816 142 L CB 0.340 42.237 42.059 -0.271 0.000 1.197 142 L HN 0.493 nan 8.230 nan 0.000 0.427 143 R N 3.157 123.647 120.500 -0.017 0.000 2.828 143 R HA 0.592 4.923 4.340 -0.015 0.000 0.264 143 R C -1.087 175.224 176.300 0.019 0.000 1.022 143 R CA -0.700 55.448 56.100 0.081 0.000 1.021 143 R CB 1.571 31.878 30.300 0.011 0.000 1.163 143 R HN 0.388 nan 8.270 nan 0.000 0.494 144 F N 0.415 120.392 119.950 0.046 0.000 2.526 144 F HA 0.166 4.684 4.527 -0.016 0.000 0.379 144 F C 0.579 176.415 175.800 0.061 0.000 1.506 144 F CA -0.310 57.715 58.000 0.041 0.000 1.076 144 F CB 1.182 40.239 39.000 0.095 0.000 1.746 144 F HN 0.669 nan 8.300 nan 0.000 0.520 145 S N -0.084 115.697 115.700 0.136 0.000 2.413 145 S HA -0.269 4.192 4.470 -0.015 0.000 0.237 145 S C 1.716 176.402 174.600 0.143 0.000 1.044 145 S CA 1.971 60.242 58.200 0.118 0.000 1.024 145 S CB -0.242 62.989 63.200 0.053 0.000 0.829 145 S HN 0.735 nan 8.310 nan 0.000 0.475 146 D N 0.059 120.567 120.400 0.181 0.000 2.324 146 D HA 0.247 4.878 4.640 -0.015 0.000 0.235 146 D C 1.117 177.540 176.300 0.205 0.000 1.095 146 D CA 0.785 54.889 54.000 0.175 0.000 0.871 146 D CB 0.133 41.028 40.800 0.160 0.000 0.906 146 D HN 0.468 nan 8.370 nan 0.000 0.522 147 G N -0.252 108.686 108.800 0.230 0.000 1.844 147 G HA2 0.278 4.229 3.960 -0.015 0.000 0.177 147 G HA3 0.278 4.229 3.960 -0.015 0.000 0.177 147 G C 0.290 175.263 174.900 0.122 0.000 1.010 147 G CA 0.045 45.238 45.100 0.155 0.000 1.257 147 G HN 1.120 nan 8.290 nan 0.000 0.428 148 G N -0.302 108.468 108.800 -0.051 0.000 0.000 148 G HA2 0.583 4.534 3.960 -0.015 0.000 0.000 148 G HA3 0.583 4.534 3.960 -0.015 0.000 0.000 148 G C -3.293 171.225 174.900 -0.637 0.000 0.000 148 G CA 0.395 45.179 45.100 -0.526 0.000 0.000 148 G HN 1.002 nan 8.290 nan 0.000 0.000 149 P HA 0.203 nan 4.420 nan 0.000 0.271 149 P C -0.069 176.914 177.300 -0.528 0.000 1.244 149 P CA -0.020 62.303 63.100 -1.294 0.000 0.793 149 P CB 0.492 31.344 31.700 -1.413 0.000 0.984 150 D N -0.256 119.907 120.400 -0.396 0.000 2.356 150 D HA -0.026 4.605 4.640 -0.015 0.000 0.258 150 D C 1.636 177.888 176.300 -0.081 0.000 1.279 150 D CA -0.190 53.712 54.000 -0.164 0.000 1.016 150 D CB -0.478 40.254 40.800 -0.113 0.000 1.107 150 D HN 0.435 nan 8.370 nan 0.000 0.544 151 G N -1.063 107.680 108.800 -0.095 0.000 2.498 151 G HA2 -0.239 3.712 3.960 -0.015 0.000 0.219 151 G HA3 -0.239 3.712 3.960 -0.015 0.000 0.219 151 G C 1.017 175.818 174.900 -0.164 0.000 1.119 151 G CA 0.282 45.317 45.100 -0.108 0.000 0.766 151 G HN 0.674 nan 8.290 nan 0.000 0.552 152 N N -0.943 117.592 118.700 -0.274 0.000 2.270 152 N HA 0.278 5.009 4.740 -0.015 0.000 0.198 152 N C -0.848 174.159 175.510 -0.839 0.000 1.117 152 N CA -0.267 52.452 53.050 -0.552 0.000 0.845 152 N CB 0.337 38.402 38.487 -0.704 0.000 0.980 152 N HN 0.240 nan 8.380 nan 0.000 0.486 153 F N 0.495 120.367 119.950 -0.130 0.000 2.599 153 F HA 0.534 5.044 4.527 -0.028 0.000 0.311 153 F C -0.011 175.777 175.800 -0.019 0.000 1.076 153 F CA -1.238 56.706 58.000 -0.094 0.000 0.937 153 F CB 1.741 40.615 39.000 -0.210 0.000 1.282 153 F HN -0.175 nan 8.300 nan 0.000 0.460 154 R N 0.526 121.186 120.500 0.267 0.000 2.781 154 R HA 0.820 5.151 4.340 -0.015 0.000 0.269 154 R C -2.350 174.184 176.300 0.390 0.000 1.025 154 R CA -1.233 54.977 56.100 0.183 0.000 0.914 154 R CB 2.266 32.568 30.300 0.002 0.000 1.236 154 R HN 0.778 nan 8.270 nan 0.000 0.465 155 W N -0.233 121.073 121.300 0.011 0.000 3.573 155 W HA 0.438 5.089 4.660 -0.015 0.000 0.306 155 W C -1.709 174.840 176.519 0.050 0.000 1.227 155 W CA -0.924 56.437 57.345 0.028 0.000 1.212 155 W CB 0.652 30.126 29.460 0.023 0.000 1.331 155 W HN 0.458 nan 8.180 nan 0.000 0.524 156 D N 2.254 122.742 120.400 0.145 0.000 2.515 156 D HA -0.068 4.563 4.640 -0.015 0.000 0.230 156 D C -0.526 175.842 176.300 0.113 0.000 1.181 156 D CA 0.592 54.656 54.000 0.106 0.000 0.875 156 D CB 0.385 41.274 40.800 0.148 0.000 1.213 156 D HN 0.405 nan 8.370 nan 0.000 0.478 157 F N 1.294 121.232 119.950 -0.019 0.000 2.495 157 F HA 0.298 4.816 4.527 -0.015 0.000 0.365 157 F C 0.102 175.944 175.800 0.070 0.000 1.090 157 F CA -0.049 57.957 58.000 0.010 0.000 1.235 157 F CB 0.281 39.267 39.000 -0.023 0.000 1.119 157 F HN 0.145 nan 8.300 nan 0.000 0.562 158 I N 7.241 127.633 120.570 -0.298 0.000 2.545 158 I HA 0.283 4.444 4.170 -0.015 0.000 0.292 158 I C -2.217 173.745 176.117 -0.258 0.000 1.040 158 I CA -2.392 58.845 61.300 -0.105 0.000 1.068 158 I CB 2.053 40.050 38.000 -0.006 0.000 1.251 158 I HN 0.439 nan 8.210 nan 0.000 0.424 159 P HA 0.163 nan 4.420 nan 0.000 0.258 159 P C -0.697 176.595 177.300 -0.013 0.000 1.172 159 P CA 0.644 63.814 63.100 0.117 0.000 0.762 159 P CB 0.190 31.959 31.700 0.115 0.000 0.764 160 L N 0.000 121.220 121.223 -0.005 0.000 2.949 160 L HA 0.000 4.331 4.340 -0.015 0.000 0.249 160 L CA 0.000 54.836 54.840 -0.006 0.000 0.813 160 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 160 L HN 0.000 nan 8.230 nan 0.000 0.502