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 1a3r_1_H DATA FIRST_RESID 2 DATA SEQUENCE VQLQQSGAEL VRPGASVKLS cTTSGFNIKD IYIHWVKQRP EQGLEWIGRL DATA SEQUENCE PANGYTKYDP KFQGKATITV DTSSNTAYLH LTSEDTAVYY cDGYYSYYMD DATA SEQUENCE YWGPGTSVTV SSAKTTAPSV YPLAPVCXXX XXXXSSVTLG cLVKGYFPEP DATA SEQUENCE VTLXTWXXXX NSGSLSSGXV HTFPAVLQSX XDLYTLSSSV TVTSSXTWPX DATA SEQUENCE SQSITXcNVA HPASSTKVDK KIXXEPR 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.187 176.094 0.156 0.000 1.182 2 V CA 0.000 62.358 62.300 0.096 0.000 1.235 2 V CB 0.000 31.885 31.823 0.103 0.000 1.184 3 Q N 0.665 120.521 119.800 0.092 0.000 2.331 3 Q HA 0.763 5.103 4.340 0.000 0.000 0.272 3 Q C -1.163 174.880 176.000 0.071 0.000 1.062 3 Q CA -0.711 55.166 55.803 0.122 0.000 0.806 3 Q CB 2.290 31.104 28.738 0.127 0.000 1.312 3 Q HN 0.395 nan 8.270 nan 0.000 0.431 4 L N 1.528 122.795 121.223 0.073 0.000 2.464 4 L HA 0.239 4.579 4.340 0.000 0.000 0.264 4 L C 0.182 177.071 176.870 0.031 0.000 1.199 4 L CA -0.536 54.321 54.840 0.028 0.000 0.818 4 L CB 0.407 42.457 42.059 -0.015 0.000 1.102 4 L HN 0.660 nan 8.230 nan 0.000 0.473 5 Q N 1.630 121.437 119.800 0.011 0.000 2.256 5 Q HA 0.426 4.766 4.340 0.000 0.000 0.257 5 Q C -1.123 174.890 176.000 0.021 0.000 0.936 5 Q CA -0.500 55.314 55.803 0.019 0.000 0.903 5 Q CB 2.027 30.770 28.738 0.008 0.000 1.263 5 Q HN 0.493 nan 8.270 nan 0.000 0.440 6 Q N 0.637 120.464 119.800 0.045 0.000 2.413 6 Q HA 0.406 4.747 4.340 0.000 0.000 0.276 6 Q C -0.720 175.322 176.000 0.070 0.000 1.099 6 Q CA -0.747 55.099 55.803 0.072 0.000 0.814 6 Q CB 2.328 31.125 28.738 0.100 0.000 1.379 6 Q HN 0.778 nan 8.270 nan 0.000 0.436 7 S N -0.063 115.690 115.700 0.088 0.000 2.584 7 S HA 0.378 4.848 4.470 0.000 0.000 0.270 7 S C 0.614 175.247 174.600 0.056 0.000 1.346 7 S CA -0.452 57.789 58.200 0.068 0.000 1.018 7 S CB 0.548 63.795 63.200 0.078 0.000 0.899 7 S HN 0.718 nan 8.310 nan 0.000 0.542 8 G N 0.076 108.897 108.800 0.036 0.000 2.684 8 G HA2 0.474 4.434 3.960 0.000 0.000 0.255 8 G HA3 0.474 4.434 3.960 0.000 0.000 0.255 8 G C 0.279 175.190 174.900 0.018 0.000 1.219 8 G CA -0.484 44.628 45.100 0.020 0.000 0.901 8 G HN 1.279 nan 8.290 nan 0.000 0.548 9 A N -0.054 122.768 122.820 0.004 0.000 2.531 9 A HA 0.414 4.734 4.320 0.000 0.000 0.236 9 A C 0.368 177.951 177.584 -0.002 0.000 1.062 9 A CA 0.331 52.368 52.037 -0.000 0.000 0.760 9 A CB 0.157 19.144 19.000 -0.023 0.000 0.995 9 A HN 0.542 nan 8.150 nan 0.000 0.501 10 E N 0.850 121.055 120.200 0.008 0.000 2.210 10 E HA 0.424 4.774 4.350 0.000 0.000 0.266 10 E C -1.539 175.069 176.600 0.013 0.000 0.883 10 E CA -0.744 55.660 56.400 0.006 0.000 0.761 10 E CB 2.056 31.757 29.700 0.001 0.000 1.156 10 E HN 0.485 nan 8.360 nan 0.000 0.412 11 L N 3.586 124.819 121.223 0.018 0.000 2.298 11 L HA 0.473 4.813 4.340 0.000 0.000 0.284 11 L C -1.247 175.656 176.870 0.054 0.000 1.013 11 L CA -0.772 54.096 54.840 0.046 0.000 0.824 11 L CB 1.484 43.577 42.059 0.056 0.000 1.221 11 L HN 0.296 nan 8.230 nan 0.000 0.418 12 V N 6.266 126.215 119.914 0.059 0.000 2.709 12 V HA 0.654 4.774 4.120 0.000 0.000 0.308 12 V C -0.416 175.709 176.094 0.053 0.000 1.062 12 V CA -0.758 61.565 62.300 0.040 0.000 0.901 12 V CB 2.016 33.843 31.823 0.005 0.000 1.003 12 V HN 0.974 nan 8.190 nan 0.000 0.425 13 R N 5.509 126.034 120.500 0.042 0.000 2.582 13 R HA 0.547 4.887 4.340 0.000 0.000 0.271 13 R C -2.613 173.702 176.300 0.024 0.000 1.078 13 R CA -1.423 54.700 56.100 0.039 0.000 1.127 13 R CB 0.103 30.421 30.300 0.031 0.000 1.038 13 R HN 0.462 nan 8.270 nan 0.000 0.500 14 P HA -0.008 nan 4.420 nan 0.000 0.264 14 P C 0.475 177.779 177.300 0.006 0.000 1.183 14 P CA 1.477 64.587 63.100 0.016 0.000 0.763 14 P CB 0.774 32.483 31.700 0.015 0.000 0.807 15 G N 1.369 110.169 108.800 0.001 0.000 2.268 15 G HA2 -0.203 3.757 3.960 0.000 0.000 0.240 15 G HA3 -0.203 3.757 3.960 0.000 0.000 0.240 15 G C 0.525 175.418 174.900 -0.011 0.000 1.010 15 G CA 0.111 45.208 45.100 -0.004 0.000 0.618 15 G HN 0.852 nan 8.290 nan 0.000 0.516 16 A N 0.017 122.829 122.820 -0.013 0.000 2.249 16 A HA 0.877 5.197 4.320 0.000 0.000 0.281 16 A C 0.848 178.400 177.584 -0.052 0.000 1.127 16 A CA 1.067 53.091 52.037 -0.022 0.000 0.833 16 A CB 0.695 19.686 19.000 -0.015 0.000 1.140 16 A HN 2.008 nan 8.150 nan 0.000 0.502 17 S N -1.780 113.876 115.700 -0.072 0.000 2.677 17 S HA 0.788 5.258 4.470 0.000 0.000 0.304 17 S C -0.766 173.721 174.600 -0.187 0.000 1.108 17 S CA -0.380 57.719 58.200 -0.168 0.000 0.944 17 S CB 1.370 64.467 63.200 -0.172 0.000 1.127 17 S HN 1.859 nan 8.310 nan 0.000 0.511 18 V N 0.119 119.839 119.914 -0.323 0.000 3.120 18 V HA 0.718 4.838 4.120 0.000 0.000 0.303 18 V C -1.801 174.115 176.094 -0.298 0.000 1.238 18 V CA -0.745 61.414 62.300 -0.235 0.000 1.008 18 V CB 2.274 33.988 31.823 -0.180 0.000 1.064 18 V HN 1.128 nan 8.190 nan 0.000 0.434 19 K N 5.477 125.795 120.400 -0.136 0.000 2.502 19 K HA 0.655 4.975 4.320 0.000 0.000 0.254 19 K C -1.574 175.012 176.600 -0.024 0.000 0.947 19 K CA -0.606 55.641 56.287 -0.066 0.000 0.834 19 K CB 1.339 33.863 32.500 0.041 0.000 1.112 19 K HN 0.693 nan 8.250 nan 0.000 0.427 20 L N 2.616 123.781 121.223 -0.096 0.000 2.360 20 L HA 0.488 4.828 4.340 0.000 0.000 0.271 20 L C 0.197 177.139 176.870 0.121 0.000 1.057 20 L CA -0.808 54.016 54.840 -0.026 0.000 0.803 20 L CB 1.720 43.689 42.059 -0.151 0.000 1.207 20 L HN 0.712 nan 8.230 nan 0.000 0.445 21 S N 0.293 116.106 115.700 0.189 0.000 2.600 21 S HA 0.649 5.119 4.470 0.000 0.000 0.300 21 S C -0.928 173.772 174.600 0.167 0.000 1.087 21 S CA -0.801 57.459 58.200 0.101 0.000 0.965 21 S CB 2.014 65.199 63.200 -0.024 0.000 1.089 21 S HN 0.732 nan 8.310 nan 0.000 0.496 22 c N 2.636 121.264 118.600 0.048 0.000 2.522 22 c HA 0.714 5.284 4.570 0.000 0.000 0.344 22 c C -0.469 173.567 174.090 -0.090 0.000 1.104 22 c CA -0.040 56.280 56.329 -0.014 0.000 1.317 22 c CB -0.023 42.413 42.510 -0.124 0.000 1.896 22 c HN 0.967 nan 8.230 nan 0.000 0.443 23 T N 4.241 118.755 114.554 -0.066 0.000 2.749 23 T HA 0.361 4.711 4.350 0.000 0.000 0.287 23 T C 0.640 175.318 174.700 -0.038 0.000 0.970 23 T CA -0.029 62.035 62.100 -0.060 0.000 0.980 23 T CB 0.987 69.830 68.868 -0.041 0.000 0.924 23 T HN 0.811 nan 8.240 nan 0.000 0.456 24 T N 0.683 115.220 114.554 -0.029 0.000 4.098 24 T HA 0.247 4.597 4.350 0.000 0.000 0.291 24 T C 0.647 175.379 174.700 0.053 0.000 1.440 24 T CA -0.701 61.409 62.100 0.017 0.000 1.164 24 T CB -0.244 68.630 68.868 0.011 0.000 1.313 24 T HN 0.410 nan 8.240 nan 0.000 0.951 25 S N 1.559 117.264 115.700 0.009 0.000 2.525 25 S HA 0.442 4.912 4.470 0.000 0.000 0.285 25 S C 1.680 176.215 174.600 -0.108 0.000 1.283 25 S CA 0.809 58.984 58.200 -0.041 0.000 1.072 25 S CB -0.604 62.569 63.200 -0.045 0.000 0.867 25 S HN 1.536 nan 8.310 nan 0.000 0.492 26 G N 3.467 112.133 108.800 -0.223 0.000 2.195 26 G HA2 -0.176 3.784 3.960 0.000 0.000 0.224 26 G HA3 -0.176 3.784 3.960 0.000 0.000 0.224 26 G C -0.133 174.240 174.900 -0.879 0.000 0.990 26 G CA 0.024 44.805 45.100 -0.531 0.000 0.639 26 G HN 0.673 nan 8.290 nan 0.000 0.514 27 F N 0.264 120.078 119.950 -0.227 0.000 2.588 27 F HA 0.567 5.094 4.527 0.000 0.000 0.310 27 F C -0.091 175.623 175.800 -0.144 0.000 1.082 27 F CA -1.325 56.522 58.000 -0.254 0.000 0.929 27 F CB 1.527 40.325 39.000 -0.337 0.000 1.254 27 F HN -0.041 nan 8.300 nan 0.000 0.455 28 N N 2.777 121.537 118.700 0.099 0.000 2.430 28 N HA 0.107 4.847 4.740 0.000 0.000 0.265 28 N C 0.938 176.494 175.510 0.075 0.000 1.100 28 N CA 0.185 53.272 53.050 0.062 0.000 0.961 28 N CB 1.004 39.525 38.487 0.056 0.000 1.075 28 N HN 0.899 nan 8.380 nan 0.000 0.478 29 I N 3.949 124.542 120.570 0.037 0.000 2.657 29 I HA -0.222 3.948 4.170 0.000 0.000 0.261 29 I C 1.500 177.612 176.117 -0.009 0.000 1.212 29 I CA 1.174 62.478 61.300 0.008 0.000 1.453 29 I CB 0.206 38.201 38.000 -0.008 0.000 1.092 29 I HN 0.521 nan 8.210 nan 0.000 0.452 30 K N -0.064 120.342 120.400 0.010 0.000 2.486 30 K HA -0.046 4.274 4.320 0.000 0.000 0.194 30 K C 0.485 177.076 176.600 -0.015 0.000 1.033 30 K CA 0.570 56.853 56.287 -0.006 0.000 1.004 30 K CB 0.082 32.591 32.500 0.015 0.000 0.798 30 K HN 0.339 nan 8.250 nan 0.000 0.495 31 D N 0.169 120.594 120.400 0.042 0.000 2.431 31 D HA 0.128 4.768 4.640 0.000 0.000 0.213 31 D C -0.090 176.239 176.300 0.048 0.000 1.130 31 D CA 0.164 54.232 54.000 0.113 0.000 0.834 31 D CB 0.784 41.806 40.800 0.369 0.000 0.985 31 D HN 0.009 nan 8.370 nan 0.000 0.504 32 I N 0.893 121.415 120.570 -0.080 0.000 2.530 32 I HA 0.212 4.382 4.170 0.000 0.000 0.297 32 I C -0.616 175.357 176.117 -0.239 0.000 1.011 32 I CA -0.751 60.495 61.300 -0.091 0.000 1.107 32 I CB 1.428 39.379 38.000 -0.081 0.000 1.285 32 I HN -0.172 nan 8.210 nan 0.000 0.436 33 Y N 5.352 125.691 120.300 0.065 0.000 2.454 33 Y HA 0.333 4.883 4.550 0.000 0.000 0.345 33 Y C 0.467 176.401 175.900 0.057 0.000 0.970 33 Y CA -0.527 57.607 58.100 0.057 0.000 1.204 33 Y CB 0.671 39.204 38.460 0.121 0.000 1.122 33 Y HN 0.212 nan 8.280 nan 0.000 0.514 34 I N 4.674 125.269 120.570 0.042 0.000 2.395 34 I HA 0.186 4.356 4.170 0.000 0.000 0.289 34 I C 0.198 176.243 176.117 -0.120 0.000 1.023 34 I CA -0.349 60.920 61.300 -0.051 0.000 1.350 34 I CB 0.455 38.397 38.000 -0.098 0.000 1.409 34 I HN 0.595 nan 8.210 nan 0.000 0.507 35 H N 4.350 123.304 119.070 -0.192 0.000 2.690 35 H HA 0.295 4.851 4.556 0.000 0.000 0.368 35 H C -1.453 173.693 175.328 -0.303 0.000 1.150 35 H CA -0.538 55.442 56.048 -0.112 0.000 1.174 35 H CB 2.123 31.901 29.762 0.026 0.000 1.684 35 H HN 0.507 nan 8.280 nan 0.000 0.538 36 W N 1.883 123.146 121.300 -0.062 0.000 2.587 36 W HA 0.471 5.131 4.660 0.000 0.000 0.324 36 W C -0.746 175.748 176.519 -0.042 0.000 1.040 36 W CA -0.493 56.824 57.345 -0.046 0.000 1.222 36 W CB 1.701 31.108 29.460 -0.088 0.000 1.381 36 W HN 0.155 nan 8.180 nan 0.000 0.483 37 V N 3.877 123.997 119.914 0.343 0.000 2.588 37 V HA 0.393 4.513 4.120 0.000 0.000 0.304 37 V C -0.252 176.044 176.094 0.337 0.000 1.042 37 V CA -1.488 61.014 62.300 0.336 0.000 0.877 37 V CB 1.618 33.724 31.823 0.472 0.000 0.996 37 V HN 0.422 nan 8.190 nan 0.000 0.425 38 K N 3.710 124.206 120.400 0.159 0.000 2.123 38 K HA 0.667 4.987 4.320 0.000 0.000 0.259 38 K C -0.819 175.802 176.600 0.035 0.000 0.960 38 K CA -0.585 55.669 56.287 -0.054 0.000 0.872 38 K CB 1.595 34.026 32.500 -0.115 0.000 1.079 38 K HN 0.760 nan 8.250 nan 0.000 0.440 39 Q N 3.864 123.620 119.800 -0.074 0.000 2.374 39 Q HA 0.220 4.560 4.340 0.000 0.000 0.250 39 Q C -1.320 174.663 176.000 -0.029 0.000 0.918 39 Q CA -0.619 55.207 55.803 0.037 0.000 0.778 39 Q CB 1.205 30.052 28.738 0.181 0.000 1.328 39 Q HN 0.608 nan 8.270 nan 0.000 0.445 40 R N 2.852 123.355 120.500 0.005 0.000 2.679 40 R HA 0.300 4.640 4.340 0.000 0.000 0.269 40 R C -2.286 174.034 176.300 0.034 0.000 1.076 40 R CA -1.545 54.563 56.100 0.013 0.000 1.160 40 R CB 0.038 30.364 30.300 0.043 0.000 1.054 40 R HN 0.403 nan 8.270 nan 0.000 0.507 41 P HA -0.098 nan 4.420 nan 0.000 0.261 41 P C -0.662 176.669 177.300 0.051 0.000 1.183 41 P CA 0.819 63.950 63.100 0.051 0.000 0.761 41 P CB 0.298 32.035 31.700 0.062 0.000 0.785 42 E N -0.873 119.357 120.200 0.051 0.000 3.370 42 E HA -0.267 4.084 4.350 0.000 0.000 0.291 42 E C 0.202 176.829 176.600 0.045 0.000 0.916 42 E CA 0.728 57.156 56.400 0.047 0.000 0.981 42 E CB -0.716 29.011 29.700 0.046 0.000 1.498 42 E HN 0.532 nan 8.360 nan 0.000 0.452 43 Q N -0.560 119.270 119.800 0.050 0.000 2.286 43 Q HA 0.611 4.951 4.340 0.000 0.000 0.250 43 Q C 0.674 176.709 176.000 0.058 0.000 1.021 43 Q CA 0.096 55.931 55.803 0.053 0.000 0.930 43 Q CB 0.848 29.622 28.738 0.059 0.000 1.266 43 Q HN 0.139 nan 8.270 nan 0.000 0.491 44 G N -0.271 108.567 108.800 0.064 0.000 2.588 44 G HA2 0.501 4.461 3.960 0.000 0.000 0.281 44 G HA3 0.501 4.461 3.960 0.000 0.000 0.281 44 G C -0.444 174.513 174.900 0.095 0.000 1.236 44 G CA -0.660 44.480 45.100 0.067 0.000 0.969 44 G HN 0.343 nan 8.290 nan 0.000 0.504 45 L N 0.117 121.398 121.223 0.098 0.000 2.397 45 L HA 0.309 4.649 4.340 0.000 0.000 0.271 45 L C 0.224 177.210 176.870 0.192 0.000 1.148 45 L CA 0.191 55.117 54.840 0.144 0.000 0.825 45 L CB 0.727 42.858 42.059 0.120 0.000 1.117 45 L HN 0.486 nan 8.230 nan 0.000 0.456 46 E N 2.158 122.500 120.200 0.237 0.000 2.241 46 E HA 0.122 4.472 4.350 0.000 0.000 0.263 46 E C -1.542 175.253 176.600 0.325 0.000 0.882 46 E CA -0.688 55.893 56.400 0.303 0.000 0.769 46 E CB 1.952 31.860 29.700 0.346 0.000 1.185 46 E HN 0.417 nan 8.360 nan 0.000 0.415 47 W N 5.326 126.740 121.300 0.189 0.000 2.304 47 W HA 0.218 4.878 4.660 0.000 0.000 0.313 47 W C -0.032 176.554 176.519 0.111 0.000 1.323 47 W CA 0.024 57.465 57.345 0.161 0.000 1.223 47 W CB 0.370 29.929 29.460 0.166 0.000 1.237 47 W HN 0.646 nan 8.180 nan 0.000 0.535 48 I N 4.425 124.656 120.570 -0.565 0.000 2.499 48 I HA 0.361 4.531 4.170 0.000 0.000 0.243 48 I C 1.421 177.001 176.117 -0.895 0.000 1.085 48 I CA 0.757 61.611 61.300 -0.743 0.000 1.422 48 I CB -0.434 37.184 38.000 -0.637 0.000 1.165 48 I HN 0.522 nan 8.210 nan 0.000 0.440 49 G N 0.279 108.343 108.800 -1.227 0.000 2.495 49 G HA2 0.506 4.466 3.960 0.000 0.000 0.294 49 G HA3 0.506 4.466 3.960 0.000 0.000 0.294 49 G C -1.729 172.742 174.900 -0.715 0.000 1.397 49 G CA -0.638 43.727 45.100 -1.224 0.000 0.790 49 G HN 0.034 nan 8.290 nan 0.000 0.486 50 R N -0.436 119.804 120.500 -0.433 0.000 2.673 50 R HA 0.694 5.034 4.340 0.000 0.000 0.281 50 R C -1.136 175.039 176.300 -0.207 0.000 0.991 50 R CA -0.632 55.300 56.100 -0.279 0.000 0.896 50 R CB 2.149 32.356 30.300 -0.155 0.000 1.201 50 R HN 0.600 nan 8.270 nan 0.000 0.457 51 L N 4.631 125.774 121.223 -0.134 0.000 2.849 51 L HA 0.739 5.079 4.340 0.000 0.000 0.230 51 L C -2.161 174.709 176.870 -0.000 0.000 1.589 51 L CA -0.735 54.080 54.840 -0.042 0.000 1.664 51 L CB 1.561 43.624 42.059 0.007 0.000 2.392 51 L HN 0.672 nan 8.230 nan 0.000 0.586 52 P HA 0.257 nan 4.420 nan 0.000 0.474 52 P C 0.283 177.553 177.300 -0.049 0.000 1.161 52 P CA 0.770 63.796 63.100 -0.123 0.000 1.921 52 P CB 1.107 32.620 31.700 -0.311 0.000 1.367 53 A N 1.767 124.575 122.820 -0.020 0.000 2.016 53 A HA -0.070 4.250 4.320 0.000 0.000 0.217 53 A C 1.533 179.151 177.584 0.057 0.000 1.162 53 A CA 1.978 54.026 52.037 0.019 0.000 0.662 53 A CB -0.857 18.161 19.000 0.030 0.000 0.812 53 A HN 0.405 nan 8.150 nan 0.000 0.450 54 N N -4.470 114.293 118.700 0.105 0.000 2.011 54 N HA 0.264 5.004 4.740 0.000 0.000 0.228 54 N C 0.831 176.509 175.510 0.279 0.000 1.378 54 N CA 0.992 54.164 53.050 0.203 0.000 0.852 54 N CB -0.059 38.552 38.487 0.206 0.000 1.111 54 N HN 0.685 nan 8.380 nan 0.000 0.497 55 G N -0.692 108.219 108.800 0.186 0.000 2.176 55 G HA2 -0.306 3.654 3.960 0.000 0.000 0.253 55 G HA3 -0.306 3.654 3.960 0.000 0.000 0.253 55 G C -0.650 174.300 174.900 0.083 0.000 0.979 55 G CA 0.198 45.359 45.100 0.102 0.000 0.641 55 G HN 0.326 nan 8.290 nan 0.000 0.530 56 Y N 1.806 122.119 120.300 0.022 0.000 2.346 56 Y HA 0.504 5.054 4.550 0.000 0.000 0.330 56 Y C 1.307 177.210 175.900 0.005 0.000 1.178 56 Y CA 0.402 58.519 58.100 0.028 0.000 1.331 56 Y CB 1.193 39.673 38.460 0.033 0.000 1.253 56 Y HN 0.311 nan 8.280 nan 0.000 0.529 57 T N 0.275 114.898 114.554 0.116 0.000 2.863 57 T HA 0.660 5.010 4.350 0.000 0.000 0.285 57 T C -0.940 173.701 174.700 -0.098 0.000 1.009 57 T CA -1.198 60.866 62.100 -0.060 0.000 0.989 57 T CB 2.089 70.863 68.868 -0.157 0.000 1.004 57 T HN 0.409 nan 8.240 nan 0.000 0.455 58 K N 1.371 121.614 120.400 -0.261 0.000 2.259 58 K HA 0.671 4.991 4.320 0.000 0.000 0.252 58 K C -1.966 174.403 176.600 -0.385 0.000 0.936 58 K CA -0.754 55.480 56.287 -0.089 0.000 0.810 58 K CB 1.118 33.688 32.500 0.117 0.000 1.143 58 K HN 0.720 nan 8.250 nan 0.000 0.427 59 Y N 0.211 120.575 120.300 0.107 0.000 2.605 59 Y HA 0.280 4.830 4.550 0.000 0.000 0.343 59 Y C -0.269 175.749 175.900 0.198 0.000 1.036 59 Y CA -1.033 57.076 58.100 0.015 0.000 1.065 59 Y CB 1.499 39.982 38.460 0.038 0.000 1.288 59 Y HN 0.564 nan 8.280 nan 0.000 0.481 60 D N 2.225 122.859 120.400 0.390 0.000 2.351 60 D HA 0.122 4.762 4.640 0.000 0.000 0.251 60 D C -1.885 174.630 176.300 0.357 0.000 1.137 60 D CA -1.590 52.705 54.000 0.491 0.000 0.879 60 D CB 1.751 42.921 40.800 0.617 0.000 1.181 60 D HN 0.249 nan 8.370 nan 0.000 0.448 61 P HA -0.208 nan 4.420 nan 0.000 0.217 61 P C 1.007 178.350 177.300 0.071 0.000 1.151 61 P CA 1.972 65.160 63.100 0.146 0.000 0.849 61 P CB 0.065 31.833 31.700 0.113 0.000 0.787 62 K N -2.213 118.199 120.400 0.019 0.000 2.439 62 K HA -0.007 4.313 4.320 0.000 0.000 0.197 62 K C 0.891 177.292 176.600 -0.331 0.000 1.041 62 K CA 1.153 57.333 56.287 -0.178 0.000 0.970 62 K CB -0.579 31.750 32.500 -0.284 0.000 0.773 62 K HN 0.123 nan 8.250 nan 0.000 0.479 63 F N 1.321 121.308 119.950 0.061 0.000 2.682 63 F HA 0.232 4.759 4.527 0.000 0.000 0.308 63 F C 2.191 177.950 175.800 -0.069 0.000 1.093 63 F CA -0.447 57.569 58.000 0.027 0.000 1.244 63 F CB 0.215 39.259 39.000 0.072 0.000 1.052 63 F HN -0.039 nan 8.300 nan 0.000 0.573 64 Q N 0.363 120.197 119.800 0.057 0.000 2.112 64 Q HA -0.169 4.171 4.340 0.000 0.000 0.206 64 Q C 2.239 178.145 176.000 -0.157 0.000 0.987 64 Q CA 1.856 57.587 55.803 -0.120 0.000 0.858 64 Q CB -0.561 28.156 28.738 -0.035 0.000 0.905 64 Q HN 0.503 nan 8.270 nan 0.000 0.420 65 G N -0.314 108.442 108.800 -0.073 0.000 2.985 65 G HA2 -0.088 3.872 3.960 0.000 0.000 0.209 65 G HA3 -0.088 3.872 3.960 0.000 0.000 0.209 65 G C 1.330 176.204 174.900 -0.044 0.000 1.165 65 G CA 0.473 45.535 45.100 -0.064 0.000 0.776 65 G HN 0.166 nan 8.290 nan 0.000 0.541 66 K N 0.002 120.391 120.400 -0.019 0.000 2.367 66 K HA 0.526 4.846 4.320 0.000 0.000 0.198 66 K C 0.936 177.531 176.600 -0.008 0.000 1.132 66 K CA 0.635 56.930 56.287 0.014 0.000 0.941 66 K CB 0.396 32.950 32.500 0.090 0.000 1.052 66 K HN 0.097 nan 8.250 nan 0.000 0.507 67 A N 0.040 122.846 122.820 -0.024 0.000 2.320 67 A HA 0.705 5.025 4.320 0.000 0.000 0.334 67 A C -1.037 176.455 177.584 -0.152 0.000 1.147 67 A CA -0.494 51.503 52.037 -0.067 0.000 0.820 67 A CB 1.388 20.380 19.000 -0.012 0.000 1.218 67 A HN 0.171 nan 8.150 nan 0.000 0.482 68 T N 1.954 116.488 114.554 -0.034 0.000 3.109 68 T HA 0.454 4.804 4.350 0.000 0.000 0.311 68 T C -0.769 173.981 174.700 0.083 0.000 1.011 68 T CA -0.015 62.099 62.100 0.024 0.000 1.026 68 T CB 0.571 69.424 68.868 -0.025 0.000 1.047 68 T HN 0.469 nan 8.240 nan 0.000 0.448 69 I N 3.749 124.444 120.570 0.209 0.000 2.354 69 I HA 0.563 4.733 4.170 0.000 0.000 0.292 69 I C 0.746 176.934 176.117 0.120 0.000 0.989 69 I CA -0.489 60.873 61.300 0.103 0.000 1.188 69 I CB 1.696 39.746 38.000 0.084 0.000 1.342 69 I HN 0.712 nan 8.210 nan 0.000 0.457 70 T N 2.745 117.383 114.554 0.141 0.000 2.864 70 T HA 0.795 5.145 4.350 0.000 0.000 0.289 70 T C -0.843 173.992 174.700 0.225 0.000 1.082 70 T CA -0.885 61.300 62.100 0.141 0.000 1.009 70 T CB 2.217 71.136 68.868 0.084 0.000 1.234 70 T HN 0.359 nan 8.240 nan 0.000 0.526 71 V N -0.005 120.023 119.914 0.190 0.000 3.087 71 V HA 0.679 4.799 4.120 0.000 0.000 0.306 71 V C -2.003 174.196 176.094 0.175 0.000 1.187 71 V CA -0.710 61.699 62.300 0.181 0.000 0.999 71 V CB 2.321 34.199 31.823 0.092 0.000 1.049 71 V HN 1.152 nan 8.190 nan 0.000 0.431 72 D N 2.691 123.196 120.400 0.175 0.000 2.408 72 D HA 0.293 4.933 4.640 0.000 0.000 0.261 72 D C 1.167 177.514 176.300 0.077 0.000 1.190 72 D CA 0.440 54.528 54.000 0.147 0.000 0.910 72 D CB 1.631 42.577 40.800 0.243 0.000 1.097 72 D HN 0.774 nan 8.370 nan 0.000 0.522 73 T N -0.382 114.204 114.554 0.053 0.000 2.849 73 T HA -0.222 4.128 4.350 0.000 0.000 0.270 73 T C 1.856 176.573 174.700 0.027 0.000 1.066 73 T CA 1.601 63.720 62.100 0.033 0.000 1.130 73 T CB -0.275 68.610 68.868 0.027 0.000 0.864 73 T HN 0.258 nan 8.240 nan 0.000 0.481 74 S N 2.198 117.918 115.700 0.033 0.000 2.399 74 S HA -0.084 4.386 4.470 0.000 0.000 0.231 74 S C 2.077 176.691 174.600 0.024 0.000 1.022 74 S CA 1.059 59.275 58.200 0.026 0.000 0.983 74 S CB -0.719 62.497 63.200 0.027 0.000 0.803 74 S HN 0.782 nan 8.310 nan 0.000 0.480 75 S N 0.347 116.066 115.700 0.032 0.000 2.578 75 S HA 0.312 4.782 4.470 0.000 0.000 0.231 75 S C 0.243 174.846 174.600 0.004 0.000 0.994 75 S CA -0.261 57.953 58.200 0.024 0.000 0.956 75 S CB -0.422 62.806 63.200 0.045 0.000 0.870 75 S HN 0.346 nan 8.310 nan 0.000 0.494 76 N N 1.287 119.988 118.700 0.002 0.000 2.735 76 N HA -0.116 4.624 4.740 0.000 0.000 0.248 76 N C -1.102 174.381 175.510 -0.046 0.000 1.083 76 N CA 1.371 54.413 53.050 -0.013 0.000 0.703 76 N CB -1.872 36.609 38.487 -0.010 0.000 1.005 76 N HN 0.602 nan 8.380 nan 0.000 0.550 77 T N -0.407 114.104 114.554 -0.072 0.000 2.824 77 T HA 0.780 5.130 4.350 0.000 0.000 0.282 77 T C 0.104 174.636 174.700 -0.280 0.000 0.993 77 T CA -0.235 61.740 62.100 -0.209 0.000 0.967 77 T CB 2.117 70.801 68.868 -0.307 0.000 0.960 77 T HN 0.328 nan 8.240 nan 0.000 0.441 78 A N 2.855 125.522 122.820 -0.255 0.000 2.325 78 A HA 0.872 5.192 4.320 0.000 0.000 0.333 78 A C -1.529 175.974 177.584 -0.134 0.000 1.155 78 A CA -0.655 51.341 52.037 -0.068 0.000 0.814 78 A CB 0.726 19.788 19.000 0.104 0.000 1.206 78 A HN 0.808 nan 8.150 nan 0.000 0.482 79 Y N -0.097 120.331 120.300 0.213 0.000 2.536 79 Y HA 0.624 5.174 4.550 0.000 0.000 0.347 79 Y C -0.452 175.331 175.900 -0.196 0.000 1.000 79 Y CA -0.879 57.264 58.100 0.071 0.000 1.051 79 Y CB 2.199 40.664 38.460 0.008 0.000 1.259 79 Y HN 0.592 nan 8.280 nan 0.000 0.468 80 L N 3.208 124.194 121.223 -0.396 0.000 2.372 80 L HA 0.449 4.789 4.340 0.000 0.000 0.274 80 L C -1.186 175.453 176.870 -0.385 0.000 0.988 80 L CA -0.326 54.051 54.840 -0.772 0.000 0.833 80 L CB 0.801 41.816 42.059 -1.739 0.000 1.236 80 L HN 0.732 nan 8.230 nan 0.000 0.410 81 H N 6.091 124.975 119.070 -0.310 0.000 2.499 81 H HA 0.771 5.327 4.556 0.000 0.000 0.340 81 H C -1.690 173.505 175.328 -0.223 0.000 1.148 81 H CA -0.597 55.314 56.048 -0.227 0.000 1.215 81 H CB 1.662 31.329 29.762 -0.158 0.000 1.529 81 H HN 0.719 nan 8.280 nan 0.000 0.510 82 L N 2.756 123.964 121.223 -0.025 0.000 2.643 82 L HA 0.202 4.542 4.340 0.000 0.000 0.256 82 L C -0.491 176.389 176.870 0.015 0.000 0.931 82 L CA -0.624 54.213 54.840 -0.004 0.000 0.895 82 L CB 2.363 44.414 42.059 -0.013 0.000 1.430 82 L HN 0.771 nan 8.230 nan 0.000 0.419 83 T N -3.346 111.228 114.554 0.033 0.000 2.864 83 T HA 0.328 4.678 4.350 0.000 0.000 0.289 83 T C 0.901 175.632 174.700 0.053 0.000 1.082 83 T CA 0.024 62.145 62.100 0.035 0.000 1.009 83 T CB 1.650 70.535 68.868 0.029 0.000 1.234 83 T HN 0.612 nan 8.240 nan 0.000 0.526 84 S N -0.468 115.261 115.700 0.049 0.000 2.500 84 S HA -0.089 4.381 4.470 0.000 0.000 0.239 84 S C 1.213 175.854 174.600 0.069 0.000 0.989 84 S CA 0.950 59.185 58.200 0.059 0.000 0.951 84 S CB -0.733 62.494 63.200 0.046 0.000 0.759 84 S HN 0.769 nan 8.310 nan 0.000 0.523 85 E N 1.406 121.646 120.200 0.067 0.000 2.427 85 E HA 0.035 4.385 4.350 0.000 0.000 0.196 85 E C 0.907 177.578 176.600 0.117 0.000 1.028 85 E CA 0.687 57.134 56.400 0.078 0.000 0.864 85 E CB -0.082 29.655 29.700 0.061 0.000 0.813 85 E HN 0.554 nan 8.360 nan 0.000 0.514 86 D N -0.101 120.379 120.400 0.133 0.000 2.339 86 D HA 0.003 4.643 4.640 0.000 0.000 0.217 86 D C -0.131 176.305 176.300 0.226 0.000 1.050 86 D CA 0.336 54.461 54.000 0.208 0.000 0.856 86 D CB 0.247 41.149 40.800 0.170 0.000 0.922 86 D HN -0.014 nan 8.370 nan 0.000 0.518 87 T N 1.586 116.228 114.554 0.148 0.000 2.769 87 T HA 0.483 4.833 4.350 0.000 0.000 0.293 87 T C 0.206 174.956 174.700 0.083 0.000 0.931 87 T CA -0.014 62.165 62.100 0.132 0.000 1.139 87 T CB 0.829 69.762 68.868 0.109 0.000 0.881 87 T HN 0.151 nan 8.240 nan 0.000 0.532 88 A N 3.352 126.205 122.820 0.056 0.000 2.410 88 A HA 0.648 4.968 4.320 0.000 0.000 0.300 88 A C -1.454 176.028 177.584 -0.170 0.000 1.077 88 A CA -0.729 51.238 52.037 -0.117 0.000 0.610 88 A CB 0.761 19.571 19.000 -0.316 0.000 1.371 88 A HN 0.524 nan 8.150 nan 0.000 0.510 89 V N 0.776 120.525 119.914 -0.276 0.000 2.398 89 V HA 0.510 4.630 4.120 0.000 0.000 0.286 89 V C -1.385 174.433 176.094 -0.459 0.000 1.026 89 V CA -0.162 61.971 62.300 -0.279 0.000 0.868 89 V CB 0.926 32.560 31.823 -0.315 0.000 0.982 89 V HN 0.647 nan 8.190 nan 0.000 0.443 90 Y N 4.238 124.465 120.300 -0.122 0.000 2.331 90 Y HA 0.572 5.122 4.550 0.000 0.000 0.338 90 Y C -0.327 175.606 175.900 0.055 0.000 0.976 90 Y CA -0.578 57.559 58.100 0.061 0.000 1.137 90 Y CB 1.111 39.670 38.460 0.165 0.000 1.172 90 Y HN 0.522 nan 8.280 nan 0.000 0.478 91 Y N 1.574 122.103 120.300 0.382 0.000 2.361 91 Y HA 0.430 4.980 4.550 0.000 0.000 0.332 91 Y C 0.061 175.954 175.900 -0.012 0.000 1.101 91 Y CA -0.991 57.278 58.100 0.282 0.000 1.137 91 Y CB 1.342 40.088 38.460 0.477 0.000 1.207 91 Y HN 0.589 nan 8.280 nan 0.000 0.463 92 c N 3.538 122.070 118.600 -0.114 0.000 2.273 92 c HA 0.476 5.046 4.570 0.000 0.000 0.328 92 c C -0.618 173.170 174.090 -0.503 0.000 1.275 92 c CA -0.386 55.528 56.329 -0.692 0.000 1.704 92 c CB -0.767 41.291 42.510 -0.754 0.000 2.326 92 c HN 0.866 nan 8.230 nan 0.000 0.517 93 D N 3.250 123.241 120.400 -0.681 0.000 2.408 93 D HA 0.582 5.222 4.640 0.000 0.000 0.243 93 D C -0.108 175.924 176.300 -0.447 0.000 1.075 93 D CA 0.096 53.560 54.000 -0.892 0.000 0.832 93 D CB 1.520 41.533 40.800 -1.312 0.000 1.162 93 D HN 0.834 nan 8.370 nan 0.000 0.515 94 G N 2.968 111.571 108.800 -0.329 0.000 2.605 94 G HA2 0.359 4.319 3.960 0.000 0.000 0.304 94 G HA3 0.359 4.319 3.960 0.000 0.000 0.304 94 G C -1.460 173.432 174.900 -0.014 0.000 1.333 94 G CA -0.601 44.426 45.100 -0.121 0.000 0.973 94 G HN 0.417 nan 8.290 nan 0.000 0.507 95 Y N 3.069 123.371 120.300 0.004 0.000 2.341 95 Y HA 0.469 5.019 4.550 0.000 0.000 0.340 95 Y C -0.937 175.061 175.900 0.164 0.000 0.997 95 Y CA -0.918 57.207 58.100 0.042 0.000 1.149 95 Y CB 1.234 39.709 38.460 0.024 0.000 1.171 95 Y HN 0.500 nan 8.280 nan 0.000 0.494 96 Y N 5.498 125.605 120.300 -0.322 0.000 2.593 96 Y HA 0.196 4.746 4.550 0.000 0.000 0.331 96 Y C 1.192 177.002 175.900 -0.149 0.000 0.986 96 Y CA -0.882 57.125 58.100 -0.155 0.000 1.262 96 Y CB 0.731 39.095 38.460 -0.159 0.000 1.098 96 Y HN 0.732 nan 8.280 nan 0.000 0.506 97 S N 3.069 118.687 115.700 -0.137 0.000 2.442 97 S HA -0.213 4.257 4.470 0.000 0.000 0.236 97 S C 1.346 175.746 174.600 -0.333 0.000 1.007 97 S CA 0.988 59.124 58.200 -0.107 0.000 0.965 97 S CB -0.609 62.558 63.200 -0.055 0.000 0.773 97 S HN 0.717 nan 8.310 nan 0.000 0.504 98 Y N 0.279 120.250 120.300 -0.548 0.000 2.352 98 Y HA 0.042 4.592 4.550 0.000 0.000 0.292 98 Y C 1.986 177.875 175.900 -0.018 0.000 1.136 98 Y CA 0.744 58.600 58.100 -0.407 0.000 1.227 98 Y CB -0.399 37.641 38.460 -0.700 0.000 0.991 98 Y HN 0.267 nan 8.280 nan 0.000 0.545 99 Y N -1.902 118.425 120.300 0.045 0.000 2.543 99 Y HA 0.488 5.038 4.550 0.000 0.000 0.249 99 Y C 0.407 176.327 175.900 0.034 0.000 1.081 99 Y CA -0.500 57.700 58.100 0.166 0.000 1.336 99 Y CB -0.200 38.493 38.460 0.389 0.000 1.208 99 Y HN -0.008 nan 8.280 nan 0.000 0.502 100 M N -0.385 118.952 119.600 -0.438 0.000 2.876 100 M HA 0.074 4.554 4.480 0.000 0.000 0.154 100 M C -2.596 173.061 176.300 -1.071 0.000 0.591 100 M CA -0.327 54.628 55.300 -0.575 0.000 0.981 100 M CB 0.459 32.844 32.600 -0.359 0.000 1.364 100 M HN 0.181 nan 8.290 nan 0.000 0.616 101 D N 2.223 122.167 120.400 -0.760 0.000 2.308 101 D HA 0.635 5.275 4.640 0.000 0.000 0.242 101 D C -1.903 174.107 176.300 -0.482 0.000 1.059 101 D CA 0.338 54.057 54.000 -0.468 0.000 0.830 101 D CB 0.841 41.668 40.800 0.044 0.000 1.161 101 D HN 0.395 nan 8.370 nan 0.000 0.494 102 Y N 1.927 122.180 120.300 -0.079 0.000 2.393 102 Y HA 0.571 5.121 4.550 0.000 0.000 0.341 102 Y C -0.545 175.314 175.900 -0.069 0.000 0.988 102 Y CA -0.851 57.248 58.100 -0.001 0.000 1.078 102 Y CB 1.234 39.644 38.460 -0.083 0.000 1.203 102 Y HN 0.323 nan 8.280 nan 0.000 0.453 103 W N 0.734 122.104 121.300 0.117 0.000 2.781 103 W HA 0.705 5.365 4.660 0.000 0.000 0.345 103 W C 0.273 176.838 176.519 0.077 0.000 1.085 103 W CA -1.035 56.344 57.345 0.056 0.000 1.198 103 W CB 1.790 31.249 29.460 -0.002 0.000 1.423 103 W HN 0.700 nan 8.180 nan 0.000 0.532 104 G N 1.686 110.670 108.800 0.306 0.000 2.502 104 G HA2 0.409 4.369 3.960 0.000 0.000 0.305 104 G HA3 0.409 4.369 3.960 0.000 0.000 0.305 104 G C -1.708 173.384 174.900 0.320 0.000 1.190 104 G CA -1.143 44.090 45.100 0.221 0.000 0.933 104 G HN 0.321 nan 8.290 nan 0.000 0.503 105 P HA 0.114 nan 4.420 nan 0.000 0.237 105 P C 0.852 178.282 177.300 0.217 0.000 1.178 105 P CA 1.154 64.387 63.100 0.220 0.000 0.766 105 P CB 0.122 31.898 31.700 0.126 0.000 0.876 106 G N -0.724 108.174 108.800 0.162 0.000 2.721 106 G HA2 -0.095 3.865 3.960 0.000 0.000 0.686 106 G HA3 -0.095 3.865 3.960 0.000 0.000 0.686 106 G C -0.867 174.006 174.900 -0.045 0.000 1.236 106 G CA -0.746 44.273 45.100 -0.135 0.000 0.786 106 G HN 0.136 nan 8.290 nan 0.000 0.616 107 T N 1.293 115.846 114.554 -0.001 0.000 2.791 107 T HA 0.595 4.945 4.350 0.000 0.000 0.288 107 T C 0.389 175.136 174.700 0.077 0.000 0.999 107 T CA 0.289 62.431 62.100 0.071 0.000 0.952 107 T CB 1.527 70.483 68.868 0.145 0.000 0.938 107 T HN 1.127 nan 8.240 nan 0.000 0.444 108 S N 3.151 118.873 115.700 0.036 0.000 2.474 108 S HA 0.462 4.932 4.470 0.000 0.000 0.276 108 S C -0.176 174.471 174.600 0.079 0.000 1.227 108 S CA -0.546 57.678 58.200 0.040 0.000 1.050 108 S CB 0.041 63.242 63.200 0.001 0.000 0.939 108 S HN 0.482 nan 8.310 nan 0.000 0.490 109 V N 5.768 125.767 119.914 0.141 0.000 2.384 109 V HA 0.431 4.551 4.120 0.000 0.000 0.287 109 V C 0.012 176.178 176.094 0.120 0.000 1.020 109 V CA -0.621 61.761 62.300 0.137 0.000 0.850 109 V CB 1.860 33.809 31.823 0.210 0.000 0.987 109 V HN 0.912 nan 8.190 nan 0.000 0.436 110 T N 4.542 119.148 114.554 0.087 0.000 2.772 110 T HA 0.435 4.785 4.350 0.000 0.000 0.288 110 T C -0.258 174.513 174.700 0.120 0.000 0.994 110 T CA -0.340 61.824 62.100 0.105 0.000 0.951 110 T CB 1.409 70.324 68.868 0.078 0.000 0.933 110 T HN 0.312 nan 8.240 nan 0.000 0.447 111 V N 3.745 123.734 119.914 0.124 0.000 2.334 111 V HA 0.666 4.786 4.120 0.000 0.000 0.267 111 V C 0.231 176.399 176.094 0.124 0.000 1.040 111 V CA -0.211 62.152 62.300 0.105 0.000 0.866 111 V CB 0.654 32.526 31.823 0.082 0.000 1.019 111 V HN 0.924 nan 8.190 nan 0.000 0.468 112 S N 2.908 118.694 115.700 0.143 0.000 2.565 112 S HA 0.412 4.882 4.470 0.000 0.000 0.269 112 S C 0.620 175.276 174.600 0.094 0.000 1.153 112 S CA 0.121 58.401 58.200 0.134 0.000 0.835 112 S CB 2.208 65.563 63.200 0.259 0.000 1.122 112 S HN 0.806 nan 8.310 nan 0.000 0.462 113 S N 1.644 117.356 115.700 0.021 0.000 2.556 113 S HA 0.500 4.971 4.470 0.000 0.000 0.216 113 S C 0.767 175.339 174.600 -0.045 0.000 0.970 113 S CA 0.166 58.367 58.200 0.001 0.000 0.912 113 S CB -0.100 63.091 63.200 -0.015 0.000 0.790 113 S HN 1.107 nan 8.310 nan 0.000 0.504 114 A N 2.436 125.174 122.820 -0.138 0.000 2.407 114 A HA 0.514 4.834 4.320 0.000 0.000 0.248 114 A C 0.298 177.810 177.584 -0.119 0.000 1.082 114 A CA -0.350 51.490 52.037 -0.328 0.000 0.785 114 A CB 0.314 18.737 19.000 -0.961 0.000 1.020 114 A HN 0.248 nan 8.150 nan 0.000 0.489 115 K N 1.096 121.450 120.400 -0.076 0.000 2.118 115 K HA 0.349 4.669 4.320 0.000 0.000 0.264 115 K C 0.011 176.754 176.600 0.239 0.000 1.000 115 K CA -0.241 56.098 56.287 0.087 0.000 0.929 115 K CB 0.618 33.147 32.500 0.047 0.000 1.021 115 K HN 0.650 nan 8.250 nan 0.000 0.463 116 T N 2.438 117.153 114.554 0.269 0.000 2.817 116 T HA 0.154 4.505 4.350 0.000 0.000 0.295 116 T C -0.171 174.688 174.700 0.265 0.000 0.958 116 T CA 0.311 62.602 62.100 0.319 0.000 1.157 116 T CB 0.042 69.035 68.868 0.208 0.000 0.898 116 T HN 0.358 nan 8.240 nan 0.000 0.536 117 T N 2.683 117.435 114.554 0.330 0.000 2.861 117 T HA 0.647 4.997 4.350 0.000 0.000 0.287 117 T C 0.056 174.894 174.700 0.229 0.000 1.003 117 T CA -0.774 61.464 62.100 0.230 0.000 0.977 117 T CB 1.655 70.630 68.868 0.177 0.000 0.996 117 T HN 0.690 nan 8.240 nan 0.000 0.448 118 A N 4.512 127.427 122.820 0.160 0.000 2.371 118 A HA 0.709 5.029 4.320 0.000 0.000 0.257 118 A C -2.141 175.444 177.584 0.001 0.000 1.089 118 A CA -1.348 50.747 52.037 0.097 0.000 0.794 118 A CB -0.198 18.860 19.000 0.097 0.000 1.029 118 A HN 0.582 nan 8.150 nan 0.000 0.488 119 P HA 0.290 nan 4.420 nan 0.000 0.278 119 P C -0.668 176.565 177.300 -0.112 0.000 1.258 119 P CA -0.316 62.736 63.100 -0.079 0.000 0.811 119 P CB 1.175 32.744 31.700 -0.218 0.000 1.063 120 S N 0.191 115.801 115.700 -0.150 0.000 2.437 120 S HA 0.395 4.865 4.470 0.000 0.000 0.305 120 S C -0.139 174.113 174.600 -0.581 0.000 1.109 120 S CA -0.592 57.408 58.200 -0.334 0.000 1.099 120 S CB 0.788 63.818 63.200 -0.283 0.000 1.004 120 S HN 0.188 nan 8.310 nan 0.000 0.475 121 V N 4.506 124.069 119.914 -0.585 0.000 2.417 121 V HA 0.477 4.597 4.120 0.000 0.000 0.291 121 V C -1.389 174.390 176.094 -0.524 0.000 1.024 121 V CA -0.645 61.371 62.300 -0.473 0.000 0.861 121 V CB 0.755 32.424 31.823 -0.256 0.000 0.985 121 V HN 0.787 nan 8.190 nan 0.000 0.436 122 Y N 5.674 125.976 120.300 0.005 0.000 2.350 122 Y HA 0.540 5.091 4.550 0.000 0.000 0.338 122 Y C -2.281 173.636 175.900 0.029 0.000 0.961 122 Y CA -3.249 54.863 58.100 0.020 0.000 1.100 122 Y CB 1.996 40.473 38.460 0.029 0.000 1.179 122 Y HN 0.426 nan 8.280 nan 0.000 0.454 123 P HA 0.282 nan 4.420 nan 0.000 0.280 123 P C -0.964 176.426 177.300 0.150 0.000 1.244 123 P CA -0.194 62.998 63.100 0.153 0.000 0.784 123 P CB 1.527 33.311 31.700 0.141 0.000 0.913 124 L N 2.571 123.877 121.223 0.139 0.000 2.324 124 L HA 0.578 4.918 4.340 0.000 0.000 0.274 124 L C 0.588 177.483 176.870 0.041 0.000 1.012 124 L CA -0.788 54.109 54.840 0.094 0.000 0.859 124 L CB 1.315 43.432 42.059 0.097 0.000 1.224 124 L HN 0.349 nan 8.230 nan 0.000 0.429 125 A N 4.568 127.419 122.820 0.051 0.000 2.293 125 A HA 0.822 5.142 4.320 0.000 0.000 0.302 125 A C -2.331 175.269 177.584 0.027 0.000 1.119 125 A CA -1.476 50.579 52.037 0.030 0.000 0.823 125 A CB 0.303 19.405 19.000 0.169 0.000 1.097 125 A HN 0.417 nan 8.150 nan 0.000 0.491 126 P HA 0.120 nan 4.420 nan 0.000 0.269 126 P C -0.335 177.005 177.300 0.068 0.000 1.211 126 P CA -0.195 62.924 63.100 0.032 0.000 0.781 126 P CB 0.254 31.995 31.700 0.069 0.000 0.877 127 V N 1.930 121.873 119.914 0.048 0.000 2.694 127 V HA -0.103 4.017 4.120 0.000 0.000 0.306 127 V C 1.361 177.490 176.094 0.059 0.000 1.054 127 V CA -0.008 62.320 62.300 0.046 0.000 1.161 127 V CB 0.146 31.987 31.823 0.031 0.000 0.916 127 V HN 0.823 nan 8.190 nan 0.000 0.490 137 S N 0.316 116.029 115.700 0.022 0.000 2.599 137 S HA 0.840 5.311 4.470 0.000 0.000 0.287 137 S C -1.548 173.062 174.600 0.017 0.000 1.105 137 S CA -0.218 57.990 58.200 0.014 0.000 0.899 137 S CB 1.936 65.136 63.200 -0.000 0.000 1.100 137 S HN 0.811 nan 8.310 nan 0.000 0.482 138 V N 2.072 121.986 119.914 -0.000 0.000 2.686 138 V HA 0.645 4.765 4.120 0.000 0.000 0.306 138 V C -1.053 174.973 176.094 -0.113 0.000 1.065 138 V CA -0.146 62.141 62.300 -0.023 0.000 0.894 138 V CB 2.113 33.967 31.823 0.052 0.000 1.004 138 V HN 0.909 nan 8.190 nan 0.000 0.424 139 T N 8.195 122.674 114.554 -0.124 0.000 2.771 139 T HA 0.646 4.996 4.350 0.000 0.000 0.281 139 T C -0.347 174.215 174.700 -0.230 0.000 0.982 139 T CA -0.158 61.846 62.100 -0.160 0.000 0.978 139 T CB 0.864 69.687 68.868 -0.075 0.000 0.930 139 T HN 0.537 nan 8.240 nan 0.000 0.447 140 L N 1.903 122.929 121.223 -0.327 0.000 2.313 140 L HA 0.941 5.281 4.340 0.000 0.000 0.268 140 L C 0.732 177.515 176.870 -0.146 0.000 1.010 140 L CA -0.968 53.673 54.840 -0.332 0.000 0.814 140 L CB 1.827 43.563 42.059 -0.538 0.000 1.304 140 L HN 0.759 nan 8.230 nan 0.000 0.441 141 G N -0.909 107.930 108.800 0.066 0.000 2.708 141 G HA2 0.566 4.526 3.960 0.000 0.000 0.289 141 G HA3 0.566 4.526 3.960 0.000 0.000 0.289 141 G C -2.230 172.921 174.900 0.418 0.000 1.416 141 G CA -0.374 44.893 45.100 0.278 0.000 0.829 141 G HN 0.632 nan 8.290 nan 0.000 0.480 142 c N 0.404 119.221 118.600 0.362 0.000 2.642 142 c HA 0.694 5.264 4.570 0.000 0.000 0.344 142 c C -1.219 172.951 174.090 0.134 0.000 1.110 142 c CA -0.699 55.729 56.329 0.164 0.000 1.298 142 c CB 0.349 42.798 42.510 -0.100 0.000 1.827 142 c HN 0.815 nan 8.230 nan 0.000 0.467 143 L N 6.997 128.295 121.223 0.126 0.000 2.305 143 L HA 0.756 5.096 4.340 0.000 0.000 0.284 143 L C -0.723 176.193 176.870 0.077 0.000 1.013 143 L CA 0.043 54.968 54.840 0.142 0.000 0.819 143 L CB 1.591 43.777 42.059 0.212 0.000 1.227 143 L HN 0.508 nan 8.230 nan 0.000 0.417 144 V N 5.644 125.600 119.914 0.069 0.000 2.311 144 V HA 0.488 4.608 4.120 0.000 0.000 0.275 144 V C -0.035 176.152 176.094 0.154 0.000 1.022 144 V CA -0.641 61.672 62.300 0.023 0.000 0.830 144 V CB 1.009 32.812 31.823 -0.033 0.000 1.012 144 V HN 0.757 nan 8.190 nan 0.000 0.452 145 K N 3.054 123.522 120.400 0.112 0.000 2.318 145 K HA 0.667 4.987 4.320 0.000 0.000 0.249 145 K C 0.607 177.301 176.600 0.158 0.000 0.942 145 K CA 0.050 56.440 56.287 0.171 0.000 0.808 145 K CB 1.809 34.430 32.500 0.202 0.000 1.189 145 K HN 0.916 nan 8.250 nan 0.000 0.428 146 G N 3.062 111.940 108.800 0.130 0.000 2.324 146 G HA2 -0.264 3.696 3.960 0.000 0.000 0.292 146 G HA3 -0.264 3.696 3.960 0.000 0.000 0.292 146 G C -0.878 174.103 174.900 0.136 0.000 1.079 146 G CA 0.955 46.108 45.100 0.088 0.000 1.026 146 G HN 0.611 nan 8.290 nan 0.000 0.506 147 Y N -1.995 118.345 120.300 0.066 0.000 2.598 147 Y HA 0.890 5.440 4.550 0.000 0.000 0.340 147 Y C -0.621 175.449 175.900 0.284 0.000 1.038 147 Y CA -3.161 54.946 58.100 0.012 0.000 1.100 147 Y CB 1.639 39.920 38.460 -0.299 0.000 1.281 147 Y HN 0.485 nan 8.280 nan 0.000 0.488 148 F N 3.414 123.514 119.950 0.250 0.000 2.639 148 F HA 0.594 5.121 4.527 0.000 0.000 0.320 148 F C -3.033 173.010 175.800 0.405 0.000 1.128 148 F CA -1.798 56.386 58.000 0.307 0.000 1.037 148 F CB 2.310 41.401 39.000 0.151 0.000 1.288 148 F HN 0.472 nan 8.300 nan 0.000 0.463 149 P HA 0.279 nan 4.420 nan 0.000 0.325 149 P C -1.011 176.264 177.300 -0.042 0.000 1.298 149 P CA -0.292 62.433 63.100 -0.625 0.000 0.771 149 P CB 1.343 32.598 31.700 -0.742 0.000 1.389 150 E N 0.152 120.201 120.200 -0.253 0.000 2.374 150 E HA 0.285 4.635 4.350 0.000 0.000 0.260 150 E C -1.712 174.845 176.600 -0.071 0.000 1.101 150 E CA -0.909 55.394 56.400 -0.163 0.000 0.907 150 E CB 0.036 29.515 29.700 -0.368 0.000 1.014 150 E HN 0.440 nan 8.360 nan 0.000 0.427 151 P HA 0.402 nan 4.420 nan 0.000 0.295 151 P C -1.123 176.170 177.300 -0.011 0.000 1.303 151 P CA -0.627 62.457 63.100 -0.026 0.000 0.907 151 P CB 1.464 33.132 31.700 -0.053 0.000 1.322 152 V N -3.397 116.447 119.914 -0.117 0.000 2.876 152 V HA 0.822 4.942 4.120 0.000 0.000 0.312 152 V C -0.278 175.732 176.094 -0.141 0.000 1.085 152 V CA -0.681 61.504 62.300 -0.192 0.000 0.945 152 V CB 1.149 32.669 31.823 -0.506 0.000 1.017 152 V HN 0.810 nan 8.190 nan 0.000 0.428 153 T N 2.578 117.060 114.554 -0.121 0.000 2.823 153 T HA 0.803 5.154 4.350 0.000 0.000 0.279 153 T C -0.693 173.931 174.700 -0.127 0.000 0.998 153 T CA -0.507 61.534 62.100 -0.099 0.000 0.994 153 T CB 1.657 70.481 68.868 -0.073 0.000 0.960 153 T HN 1.120 nan 8.240 nan 0.000 0.448 163 S N -0.653 115.075 115.700 0.047 0.000 3.380 163 S HA -0.184 4.286 4.470 0.000 0.000 0.300 163 S C 1.259 175.875 174.600 0.026 0.000 1.255 163 S CA 1.995 60.207 58.200 0.020 0.000 0.963 163 S CB -1.289 61.921 63.200 0.017 0.000 1.106 163 S HN 1.145 nan 8.310 nan 0.000 0.629 164 G N -0.970 107.862 108.800 0.052 0.000 2.195 164 G HA2 -0.293 3.667 3.960 0.000 0.000 0.224 164 G HA3 -0.293 3.667 3.960 0.000 0.000 0.224 164 G C 0.805 175.736 174.900 0.052 0.000 0.990 164 G CA 0.670 45.800 45.100 0.050 0.000 0.639 164 G HN 0.800 nan 8.290 nan 0.000 0.514 165 S N -0.585 115.149 115.700 0.057 0.000 2.368 165 S HA 0.084 4.554 4.470 0.000 0.000 0.225 165 S C 0.983 175.610 174.600 0.046 0.000 1.030 165 S CA 1.131 59.359 58.200 0.046 0.000 0.999 165 S CB 0.007 63.236 63.200 0.048 0.000 0.844 165 S HN 0.617 nan 8.310 nan 0.000 0.459 166 L N 2.644 123.911 121.223 0.074 0.000 2.295 166 L HA 0.315 4.655 4.340 0.000 0.000 0.288 166 L C 0.739 177.640 176.870 0.052 0.000 1.079 166 L CA 0.043 54.913 54.840 0.051 0.000 0.830 166 L CB 0.570 42.670 42.059 0.068 0.000 1.200 166 L HN 0.160 nan 8.230 nan 0.000 0.438 167 S N 0.177 115.880 115.700 0.005 0.000 2.628 167 S HA 0.286 4.756 4.470 0.000 0.000 0.246 167 S C 0.648 175.213 174.600 -0.058 0.000 1.062 167 S CA -0.301 57.895 58.200 -0.006 0.000 1.028 167 S CB 0.108 63.309 63.200 0.001 0.000 0.985 167 S HN 0.468 nan 8.310 nan 0.000 0.551 168 S N 1.707 117.362 115.700 -0.074 0.000 2.562 168 S HA 0.709 5.179 4.470 0.000 0.000 0.275 168 S C 0.708 175.219 174.600 -0.149 0.000 1.281 168 S CA 0.221 58.361 58.200 -0.100 0.000 1.045 168 S CB 0.732 63.889 63.200 -0.072 0.000 0.962 168 S HN 1.232 nan 8.310 nan 0.000 0.503 172 H N 1.207 120.207 119.070 -0.116 0.000 2.906 172 H HA 0.635 5.191 4.556 0.000 0.000 0.324 172 H C -0.531 174.579 175.328 -0.364 0.000 0.973 172 H CA -0.330 55.537 56.048 -0.301 0.000 1.321 172 H CB 1.919 31.436 29.762 -0.409 0.000 1.535 172 H HN 0.605 nan 8.280 nan 0.000 0.518 173 T N 4.621 119.047 114.554 -0.214 0.000 2.758 173 T HA 0.279 4.629 4.350 0.000 0.000 0.285 173 T C -0.335 174.230 174.700 -0.226 0.000 0.981 173 T CA -0.608 61.429 62.100 -0.106 0.000 0.965 173 T CB 0.138 69.011 68.868 0.008 0.000 0.927 173 T HN 0.220 nan 8.240 nan 0.000 0.448 174 F N 3.442 123.461 119.950 0.114 0.000 2.375 174 F HA 0.417 4.944 4.527 0.000 0.000 0.333 174 F C -1.769 174.082 175.800 0.084 0.000 1.104 174 F CA -2.598 55.456 58.000 0.091 0.000 1.149 174 F CB 0.039 39.087 39.000 0.081 0.000 1.190 174 F HN 0.320 nan 8.300 nan 0.000 0.533 175 P HA 0.128 nan 4.420 nan 0.000 0.265 175 P C -0.827 176.587 177.300 0.191 0.000 1.193 175 P CA -0.178 63.023 63.100 0.168 0.000 0.765 175 P CB 0.487 32.273 31.700 0.142 0.000 0.823 176 A N 3.139 126.060 122.820 0.168 0.000 2.462 176 A HA 0.331 4.651 4.320 0.000 0.000 0.243 176 A C -0.167 177.572 177.584 0.259 0.000 1.076 176 A CA 0.010 52.176 52.037 0.215 0.000 0.773 176 A CB 0.047 19.141 19.000 0.156 0.000 1.010 176 A HN 0.390 nan 8.150 nan 0.000 0.493 177 V N 3.521 123.590 119.914 0.258 0.000 2.487 177 V HA 0.332 4.452 4.120 0.000 0.000 0.298 177 V C -0.290 175.867 176.094 0.105 0.000 1.028 177 V CA -0.524 61.884 62.300 0.180 0.000 0.860 177 V CB 1.311 33.191 31.823 0.095 0.000 0.991 177 V HN 0.836 nan 8.190 nan 0.000 0.427 178 L N 4.618 125.823 121.223 -0.031 0.000 2.305 178 L HA 0.603 4.943 4.340 0.000 0.000 0.281 178 L C -0.236 176.516 176.870 -0.197 0.000 1.085 178 L CA 0.674 55.295 54.840 -0.366 0.000 0.813 178 L CB 1.123 42.862 42.059 -0.533 0.000 1.157 178 L HN 0.844 nan 8.230 nan 0.000 0.436 179 Q N 3.848 123.523 119.800 -0.208 0.000 2.334 179 Q HA 0.502 4.842 4.340 0.000 0.000 0.249 179 Q C -0.774 175.143 176.000 -0.139 0.000 0.909 179 Q CA -0.245 55.480 55.803 -0.129 0.000 0.823 179 Q CB 1.216 29.908 28.738 -0.077 0.000 1.353 179 Q HN 0.974 nan 8.270 nan 0.000 0.433 184 L N 0.886 121.948 121.223 -0.268 0.000 2.455 184 L HA 0.447 4.787 4.340 0.000 0.000 0.264 184 L C -1.062 175.647 176.870 -0.269 0.000 0.968 184 L CA -0.868 53.871 54.840 -0.169 0.000 0.827 184 L CB 1.958 43.960 42.059 -0.096 0.000 1.317 184 L HN -0.188 nan 8.230 nan 0.000 0.407 185 Y N 0.563 120.678 120.300 -0.309 0.000 2.335 185 Y HA 0.553 5.103 4.550 0.000 0.000 0.323 185 Y C 0.463 176.159 175.900 -0.339 0.000 1.224 185 Y CA -0.241 57.589 58.100 -0.450 0.000 1.241 185 Y CB 2.039 39.936 38.460 -0.939 0.000 1.235 185 Y HN 0.366 nan 8.280 nan 0.000 0.492 186 T N 3.913 118.520 114.554 0.088 0.000 2.881 186 T HA 0.590 4.940 4.350 0.000 0.000 0.290 186 T C -1.515 173.328 174.700 0.238 0.000 1.000 186 T CA -0.648 61.552 62.100 0.167 0.000 0.978 186 T CB 1.087 70.019 68.868 0.106 0.000 0.997 186 T HN 0.532 nan 8.240 nan 0.000 0.443 187 L N 2.649 124.042 121.223 0.284 0.000 2.393 187 L HA 0.899 5.239 4.340 0.000 0.000 0.260 187 L C -0.818 176.174 176.870 0.203 0.000 1.002 187 L CA -0.371 54.620 54.840 0.253 0.000 0.818 187 L CB 2.044 44.266 42.059 0.272 0.000 1.369 187 L HN 0.820 nan 8.230 nan 0.000 0.412 188 S N 1.424 117.270 115.700 0.242 0.000 2.618 188 S HA 0.845 5.315 4.470 0.000 0.000 0.277 188 S C -1.045 173.800 174.600 0.409 0.000 1.138 188 S CA -0.643 57.712 58.200 0.259 0.000 0.844 188 S CB 1.818 65.127 63.200 0.183 0.000 1.127 188 S HN 0.748 nan 8.310 nan 0.000 0.474 189 S N 0.443 116.382 115.700 0.398 0.000 2.533 189 S HA 0.782 5.252 4.470 0.000 0.000 0.271 189 S C -1.195 173.717 174.600 0.520 0.000 1.143 189 S CA -0.314 58.165 58.200 0.465 0.000 0.891 189 S CB 1.382 64.821 63.200 0.399 0.000 1.105 189 S HN 1.611 nan 8.310 nan 0.000 0.468 190 S N 2.090 118.039 115.700 0.416 0.000 2.536 190 S HA 0.857 5.327 4.470 0.000 0.000 0.298 190 S C -1.076 173.477 174.600 -0.078 0.000 1.083 190 S CA -0.760 57.566 58.200 0.209 0.000 0.995 190 S CB 1.593 64.947 63.200 0.257 0.000 1.058 190 S HN 1.076 nan 8.310 nan 0.000 0.488 191 V N 1.936 121.609 119.914 -0.402 0.000 2.686 191 V HA 0.688 4.808 4.120 0.000 0.000 0.306 191 V C -1.039 174.811 176.094 -0.408 0.000 1.065 191 V CA -0.108 61.827 62.300 -0.608 0.000 0.894 191 V CB 2.162 33.192 31.823 -1.321 0.000 1.004 191 V HN 1.126 nan 8.190 nan 0.000 0.424 192 T N 6.546 120.937 114.554 -0.270 0.000 2.770 192 T HA 0.671 5.021 4.350 0.000 0.000 0.283 192 T C -0.400 174.203 174.700 -0.162 0.000 0.988 192 T CA -0.286 61.706 62.100 -0.180 0.000 0.957 192 T CB 1.237 70.052 68.868 -0.089 0.000 0.930 192 T HN 1.011 nan 8.240 nan 0.000 0.443 193 V N 0.677 120.509 119.914 -0.138 0.000 3.074 193 V HA 0.864 4.984 4.120 0.000 0.000 0.314 193 V C 0.368 176.448 176.094 -0.023 0.000 1.117 193 V CA -1.316 60.936 62.300 -0.080 0.000 1.014 193 V CB 1.385 33.166 31.823 -0.070 0.000 1.057 193 V HN 0.874 nan 8.190 nan 0.000 0.438 194 T N -0.420 114.136 114.554 0.003 0.000 2.918 194 T HA 0.208 4.558 4.350 0.000 0.000 0.302 194 T C 1.310 176.045 174.700 0.059 0.000 1.045 194 T CA 0.314 62.427 62.100 0.023 0.000 1.114 194 T CB 0.893 69.772 68.868 0.019 0.000 0.965 194 T HN 1.596 nan 8.240 nan 0.000 0.540 195 S N 1.205 116.943 115.700 0.062 0.000 2.537 195 S HA -0.016 4.454 4.470 0.000 0.000 0.240 195 S C 0.969 175.618 174.600 0.081 0.000 0.981 195 S CA -0.016 58.239 58.200 0.092 0.000 0.948 195 S CB -0.544 62.698 63.200 0.070 0.000 0.759 195 S HN 0.658 nan 8.310 nan 0.000 0.531 199 W N 4.561 125.855 121.300 -0.010 0.000 2.819 199 W HA 0.672 5.332 4.660 0.000 0.000 0.337 199 W C -2.865 173.655 176.519 0.001 0.000 1.077 199 W CA -1.844 55.499 57.345 -0.003 0.000 1.226 199 W CB 1.601 31.055 29.460 -0.010 0.000 1.419 199 W HN -0.130 nan 8.180 nan 0.000 0.502 203 Q N 2.549 122.344 119.800 -0.008 0.000 2.312 203 Q HA 0.669 5.009 4.340 0.000 0.000 0.263 203 Q C -0.739 175.334 176.000 0.121 0.000 0.995 203 Q CA -0.359 55.474 55.803 0.050 0.000 0.853 203 Q CB 2.071 30.851 28.738 0.070 0.000 1.300 203 Q HN 0.594 nan 8.270 nan 0.000 0.448 204 S N 2.349 118.120 115.700 0.117 0.000 2.564 204 S HA 0.442 4.912 4.470 0.000 0.000 0.278 204 S C -0.055 174.684 174.600 0.232 0.000 1.333 204 S CA -0.382 57.928 58.200 0.184 0.000 1.048 204 S CB 0.380 63.655 63.200 0.126 0.000 0.900 204 S HN 0.509 nan 8.310 nan 0.000 0.505 205 I N 2.591 123.348 120.570 0.311 0.000 2.466 205 I HA 0.367 4.537 4.170 0.000 0.000 0.289 205 I C -0.021 176.276 176.117 0.301 0.000 1.026 205 I CA -0.423 61.046 61.300 0.281 0.000 1.078 205 I CB 2.259 40.380 38.000 0.201 0.000 1.249 205 I HN 0.702 nan 8.210 nan 0.000 0.429 209 N N 3.751 122.246 118.700 -0.342 0.000 2.424 209 N HA 0.720 5.460 4.740 0.000 0.000 0.271 209 N C -0.950 174.425 175.510 -0.225 0.000 0.985 209 N CA -0.593 52.331 53.050 -0.210 0.000 0.921 209 N CB 1.977 40.383 38.487 -0.136 0.000 1.149 209 N HN 0.474 nan 8.380 nan 0.000 0.492 210 V N 0.784 120.587 119.914 -0.184 0.000 2.656 210 V HA 0.877 4.997 4.120 0.000 0.000 0.307 210 V C -0.526 175.490 176.094 -0.130 0.000 1.051 210 V CA -0.817 61.376 62.300 -0.180 0.000 0.893 210 V CB 1.590 33.289 31.823 -0.207 0.000 0.999 210 V HN 0.813 nan 8.190 nan 0.000 0.426 211 A N 2.493 125.243 122.820 -0.117 0.000 2.393 211 A HA 0.722 5.042 4.320 0.000 0.000 0.306 211 A C -0.973 176.586 177.584 -0.040 0.000 1.050 211 A CA -0.495 51.499 52.037 -0.072 0.000 0.724 211 A CB 1.166 20.126 19.000 -0.066 0.000 1.248 211 A HN 0.991 nan 8.150 nan 0.000 0.424 212 H N 4.207 123.194 119.070 -0.138 0.000 2.786 212 H HA 0.288 4.844 4.556 0.000 0.000 0.284 212 H C -2.249 173.030 175.328 -0.081 0.000 1.104 212 H CA -1.960 54.004 56.048 -0.141 0.000 1.339 212 H CB 1.700 31.377 29.762 -0.141 0.000 1.427 212 H HN 0.372 nan 8.280 nan 0.000 0.497 213 P HA -0.177 nan 4.420 nan 0.000 0.215 213 P C 1.400 178.528 177.300 -0.287 0.000 1.157 213 P CA 1.942 64.915 63.100 -0.212 0.000 0.874 213 P CB 0.208 31.814 31.700 -0.158 0.000 0.790 214 A N -0.219 122.301 122.820 -0.499 0.000 1.978 214 A HA -0.184 4.136 4.320 0.000 0.000 0.220 214 A C 2.137 179.576 177.584 -0.242 0.000 1.170 214 A CA 2.353 54.165 52.037 -0.375 0.000 0.636 214 A CB -1.345 17.422 19.000 -0.388 0.000 0.810 214 A HN 0.377 nan 8.150 nan 0.000 0.448 215 S N -2.698 112.843 115.700 -0.265 0.000 2.539 215 S HA 0.290 4.760 4.470 0.000 0.000 0.221 215 S C 0.541 175.138 174.600 -0.005 0.000 0.987 215 S CA 0.743 58.940 58.200 -0.006 0.000 0.929 215 S CB -0.196 63.130 63.200 0.211 0.000 0.832 215 S HN 0.737 nan 8.310 nan 0.000 0.492 216 S N 1.585 117.251 115.700 -0.056 0.000 3.682 216 S HA -0.126 4.344 4.470 0.000 0.000 0.354 216 S C 0.278 174.874 174.600 -0.007 0.000 1.034 216 S CA 0.957 59.138 58.200 -0.033 0.000 1.084 216 S CB -2.441 60.745 63.200 -0.023 0.000 0.903 216 S HN 1.162 nan 8.310 nan 0.000 0.470 217 T N -1.590 112.970 114.554 0.011 0.000 2.908 217 T HA 0.801 5.151 4.350 0.000 0.000 0.290 217 T C -0.744 173.954 174.700 -0.003 0.000 1.034 217 T CA -0.941 61.168 62.100 0.015 0.000 1.010 217 T CB 2.394 71.284 68.868 0.037 0.000 1.068 217 T HN 0.244 nan 8.240 nan 0.000 0.481 218 K N 0.318 120.706 120.400 -0.020 0.000 2.512 218 K HA 0.819 5.139 4.320 0.000 0.000 0.263 218 K C -1.855 174.717 176.600 -0.048 0.000 0.966 218 K CA -1.082 55.181 56.287 -0.040 0.000 0.851 218 K CB 2.893 35.370 32.500 -0.038 0.000 1.395 218 K HN 0.533 nan 8.250 nan 0.000 0.440 219 V N 1.228 121.102 119.914 -0.067 0.000 3.023 219 V HA 0.297 4.417 4.120 0.000 0.000 0.294 219 V C -2.113 173.932 176.094 -0.081 0.000 1.324 219 V CA -0.678 61.581 62.300 -0.067 0.000 0.979 219 V CB 2.298 34.074 31.823 -0.078 0.000 1.093 219 V HN 0.740 nan 8.190 nan 0.000 0.434 220 D N 4.771 125.136 120.400 -0.058 0.000 2.278 220 D HA 0.613 5.253 4.640 0.000 0.000 0.245 220 D C -0.812 175.465 176.300 -0.039 0.000 1.052 220 D CA -0.332 53.634 54.000 -0.057 0.000 0.834 220 D CB 1.763 42.545 40.800 -0.030 0.000 1.194 220 D HN 0.320 nan 8.370 nan 0.000 0.481 221 K N 1.880 122.252 120.400 -0.047 0.000 2.502 221 K HA 0.263 4.583 4.320 0.000 0.000 0.254 221 K C -0.316 176.308 176.600 0.041 0.000 0.947 221 K CA -0.623 55.662 56.287 -0.004 0.000 0.834 221 K CB 2.337 34.827 32.500 -0.017 0.000 1.112 221 K HN 0.282 nan 8.250 nan 0.000 0.427 222 K N 4.575 125.023 120.400 0.080 0.000 2.276 222 K HA 0.238 4.559 4.320 0.000 0.000 0.283 222 K C 0.225 176.933 176.600 0.180 0.000 1.044 222 K CA -0.503 55.864 56.287 0.134 0.000 0.944 222 K CB 0.595 33.168 32.500 0.121 0.000 1.012 222 K HN 0.354 nan 8.250 nan 0.000 0.472 227 P HA 0.067 nan 4.420 nan 0.000 0.268 227 P C -0.494 176.895 177.300 0.148 0.000 1.205 227 P CA 0.085 63.329 63.100 0.240 0.000 0.771 227 P CB 0.806 32.503 31.700 -0.004 0.000 0.858 228 R N 0.000 120.588 120.500 0.146 0.000 2.786 228 R HA 0.000 4.340 4.340 0.000 0.000 0.208 228 R CA 0.000 56.156 56.100 0.094 0.000 0.921 228 R CB 0.000 30.351 30.300 0.085 0.000 0.687 228 R HN 0.000 nan 8.270 nan 0.000 0.535