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 3oat_1_M DATA FIRST_RESID 1 DATA SEQUENCE MLQPKRTKFR KMHKGRNRGL AQGTDVSFGS FGLKAVGRGR LTARQIEAAR DATA SEQUENCE RAMTRAVKRQ GKIWIRVFPD KPITEKPLAV RMGKGKGNVE YWVALIQPGK DATA SEQUENCE VLYEMDGVPE ELAREAFKLA AAKLPIKTTF VTKTVM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.259 176.300 -0.068 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.020 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.009 0.000 1.302 2 L N 4.229 125.383 121.223 -0.116 0.000 5.623 2 L HA 0.195 4.535 4.340 0.000 0.000 0.282 2 L C -1.725 174.911 176.870 -0.390 0.000 1.154 2 L CA 0.676 55.376 54.840 -0.233 0.000 0.712 2 L CB 0.032 41.923 42.059 -0.281 0.000 1.455 2 L HN 0.897 nan 8.230 nan 0.000 0.410 3 Q N 2.942 122.493 119.800 -0.415 0.000 2.889 3 Q HA 0.566 4.906 4.340 0.000 0.000 0.262 3 Q C -2.921 172.941 176.000 -0.231 0.000 0.966 3 Q CA -1.618 53.843 55.803 -0.570 0.000 0.858 3 Q CB 0.527 28.707 28.738 -0.931 0.000 1.845 3 Q HN 0.275 nan 8.270 nan 0.000 0.464 4 P HA 0.015 nan 4.420 nan 0.000 0.264 4 P C -0.494 176.690 177.300 -0.193 0.000 1.183 4 P CA 0.022 63.029 63.100 -0.155 0.000 0.763 4 P CB 0.497 32.046 31.700 -0.251 0.000 0.807 5 K N 1.785 122.125 120.400 -0.100 0.000 2.525 5 K HA 0.042 4.362 4.320 0.000 0.000 0.192 5 K C 0.897 177.462 176.600 -0.059 0.000 1.029 5 K CA 0.421 56.664 56.287 -0.073 0.000 1.029 5 K CB 0.191 32.660 32.500 -0.053 0.000 0.814 5 K HN 0.376 nan 8.250 nan 0.000 0.503 6 R N 0.221 120.684 120.500 -0.062 0.000 3.112 6 R HA 0.049 4.389 4.340 0.000 0.000 0.271 6 R C -1.973 174.321 176.300 -0.011 0.000 1.008 6 R CA -0.334 55.751 56.100 -0.025 0.000 0.903 6 R CB 1.108 31.389 30.300 -0.032 0.000 1.267 6 R HN 0.081 nan 8.270 nan 0.000 0.514 7 T N 0.275 114.845 114.554 0.028 0.000 2.916 7 T HA 0.354 4.704 4.350 0.000 0.000 0.305 7 T C 0.095 174.786 174.700 -0.014 0.000 1.119 7 T CA -1.069 61.066 62.100 0.058 0.000 1.008 7 T CB 1.832 70.818 68.868 0.197 0.000 1.129 7 T HN 0.446 nan 8.240 nan 0.000 0.480 8 K N 0.236 120.596 120.400 -0.067 0.000 2.283 8 K HA 0.312 4.632 4.320 0.000 0.000 0.202 8 K C -0.406 175.806 176.600 -0.647 0.000 1.048 8 K CA 0.674 56.762 56.287 -0.331 0.000 0.948 8 K CB -0.392 31.903 32.500 -0.342 0.000 0.742 8 K HN 0.646 nan 8.250 nan 0.000 0.458 9 F N -0.923 119.050 119.950 0.038 0.000 2.588 9 F HA 0.378 4.905 4.527 0.000 0.000 0.310 9 F C 1.247 177.075 175.800 0.047 0.000 1.082 9 F CA -1.127 56.888 58.000 0.025 0.000 0.929 9 F CB 1.496 40.492 39.000 -0.006 0.000 1.254 9 F HN -0.414 nan 8.300 nan 0.000 0.455 10 R N 1.070 121.702 120.500 0.220 0.000 2.081 10 R HA 0.042 4.382 4.340 0.000 0.000 0.235 10 R C -0.311 176.029 176.300 0.067 0.000 1.131 10 R CA 1.347 57.525 56.100 0.130 0.000 0.960 10 R CB 0.024 30.375 30.300 0.085 0.000 0.856 10 R HN 0.653 nan 8.270 nan 0.000 0.436 11 K N -0.655 119.779 120.400 0.056 0.000 2.435 11 K HA 0.420 4.740 4.320 0.000 0.000 0.251 11 K C -0.500 176.075 176.600 -0.041 0.000 0.954 11 K CA -0.521 55.745 56.287 -0.035 0.000 0.820 11 K CB 2.673 35.147 32.500 -0.043 0.000 1.292 11 K HN -0.131 nan 8.250 nan 0.000 0.436 12 M N 1.532 121.091 119.600 -0.068 0.000 2.602 12 M HA 0.277 4.757 4.480 0.000 0.000 0.312 12 M C 0.749 177.047 176.300 -0.003 0.000 1.181 12 M CA -0.566 54.694 55.300 -0.066 0.000 0.910 12 M CB 1.664 34.247 32.600 -0.028 0.000 1.723 12 M HN 0.775 nan 8.290 nan 0.000 0.459 13 H N 1.212 120.236 119.070 -0.076 0.000 2.280 13 H HA -0.205 4.351 4.556 0.000 0.000 0.294 13 H C 1.378 176.670 175.328 -0.061 0.000 1.064 13 H CA 2.451 58.456 56.048 -0.070 0.000 1.208 13 H CB 0.463 30.185 29.762 -0.066 0.000 1.365 13 H HN 0.622 nan 8.280 nan 0.000 0.511 14 K N -2.802 117.653 120.400 0.092 0.000 1.302 14 K HA -0.062 4.258 4.320 0.000 0.000 0.165 14 K C 0.799 177.412 176.600 0.022 0.000 2.401 14 K CA 0.919 57.219 56.287 0.022 0.000 1.170 14 K CB -0.834 31.659 32.500 -0.012 0.000 2.673 14 K HN 0.563 nan 8.250 nan 0.000 0.315 15 G N 1.688 110.503 108.800 0.024 0.000 2.549 15 G HA2 -0.282 3.678 3.960 0.000 0.000 0.338 15 G HA3 -0.282 3.678 3.960 0.000 0.000 0.338 15 G C -0.412 174.496 174.900 0.013 0.000 1.342 15 G CA 0.917 46.029 45.100 0.021 0.000 0.935 15 G HN 0.403 nan 8.290 nan 0.000 0.534 16 R N -0.974 119.536 120.500 0.016 0.000 3.076 16 R HA 0.606 4.946 4.340 0.000 0.000 0.239 16 R C -0.061 176.250 176.300 0.018 0.000 1.392 16 R CA -0.872 55.236 56.100 0.013 0.000 1.044 16 R CB 0.365 30.670 30.300 0.008 0.000 1.389 16 R HN 0.584 nan 8.270 nan 0.000 0.498 17 N N 0.137 118.847 118.700 0.016 0.000 2.598 17 N HA 0.159 4.899 4.740 0.000 0.000 0.295 17 N C -1.143 174.377 175.510 0.016 0.000 1.729 17 N CA -0.081 52.981 53.050 0.019 0.000 0.877 17 N CB 0.435 38.936 38.487 0.022 0.000 1.405 17 N HN 0.258 nan 8.380 nan 0.000 0.491 18 R N -0.220 120.289 120.500 0.014 0.000 2.560 18 R HA 0.687 5.027 4.340 0.000 0.000 0.270 18 R C 0.568 176.875 176.300 0.011 0.000 1.074 18 R CA 0.178 56.285 56.100 0.011 0.000 1.140 18 R CB 0.657 30.962 30.300 0.009 0.000 1.073 18 R HN 0.225 nan 8.270 nan 0.000 0.527 19 G N 0.527 109.333 108.800 0.010 0.000 2.707 19 G HA2 -0.166 3.794 3.960 0.000 0.000 0.686 19 G HA3 -0.166 3.794 3.960 0.000 0.000 0.686 19 G C -1.088 173.818 174.900 0.009 0.000 1.315 19 G CA -1.122 43.983 45.100 0.009 0.000 0.832 19 G HN 0.250 nan 8.290 nan 0.000 0.573 20 L N 0.935 122.162 121.223 0.007 0.000 2.399 20 L HA 0.692 5.032 4.340 0.000 0.000 0.266 20 L C 1.688 178.561 176.870 0.006 0.000 1.114 20 L CA 0.451 55.294 54.840 0.006 0.000 0.804 20 L CB 0.773 42.834 42.059 0.004 0.000 1.146 20 L HN 1.467 nan 8.230 nan 0.000 0.451 21 A N 1.943 124.766 122.820 0.005 0.000 2.448 21 A HA 0.151 4.471 4.320 0.000 0.000 0.239 21 A C 0.840 178.425 177.584 0.001 0.000 1.080 21 A CA 0.150 52.190 52.037 0.004 0.000 0.779 21 A CB 0.324 19.325 19.000 0.001 0.000 1.026 21 A HN 0.817 nan 8.150 nan 0.000 0.499 22 Q N 0.507 120.309 119.800 0.003 0.000 2.548 22 Q HA 0.116 4.456 4.340 0.000 0.000 0.230 22 Q C 1.163 177.160 176.000 -0.005 0.000 0.899 22 Q CA 1.062 56.865 55.803 0.000 0.000 0.936 22 Q CB -0.107 28.634 28.738 0.005 0.000 1.114 22 Q HN 0.885 nan 8.270 nan 0.000 0.606 23 G N 0.793 109.593 108.800 0.000 0.000 2.444 23 G HA2 0.250 4.210 3.960 0.000 0.000 0.303 23 G HA3 0.250 4.210 3.960 0.000 0.000 0.303 23 G C 0.082 174.973 174.900 -0.015 0.000 1.032 23 G CA 0.236 45.335 45.100 -0.003 0.000 1.137 23 G HN 0.090 nan 8.290 nan 0.000 0.430 24 T N 1.283 115.820 114.554 -0.029 0.000 3.111 24 T HA 0.221 4.571 4.350 0.000 0.000 0.284 24 T C -0.406 174.268 174.700 -0.044 0.000 0.983 24 T CA -0.111 61.970 62.100 -0.030 0.000 0.900 24 T CB -0.022 68.833 68.868 -0.022 0.000 1.132 24 T HN 0.697 nan 8.240 nan 0.000 0.531 25 D N -0.229 120.133 120.400 -0.064 0.000 2.570 25 D HA 0.405 5.045 4.640 0.000 0.000 0.244 25 D C -0.629 175.602 176.300 -0.115 0.000 1.178 25 D CA -0.715 53.237 54.000 -0.080 0.000 0.881 25 D CB 0.913 41.666 40.800 -0.079 0.000 1.453 25 D HN -0.095 nan 8.370 nan 0.000 0.447 26 V N 0.938 120.781 119.914 -0.119 0.000 2.425 26 V HA 0.326 4.446 4.120 0.000 0.000 0.276 26 V C 0.626 176.574 176.094 -0.243 0.000 1.017 26 V CA 0.408 62.617 62.300 -0.151 0.000 1.062 26 V CB 0.118 31.862 31.823 -0.133 0.000 0.997 26 V HN 0.757 nan 8.190 nan 0.000 0.476 27 S N 1.920 117.397 115.700 -0.373 0.000 3.031 27 S HA 0.409 4.879 4.470 0.000 0.000 0.253 27 S C 0.151 174.139 174.600 -1.021 0.000 0.996 27 S CA -0.308 57.533 58.200 -0.598 0.000 1.098 27 S CB -0.045 62.791 63.200 -0.607 0.000 1.042 27 S HN 0.500 nan 8.310 nan 0.000 0.593 28 F N 1.466 121.101 119.950 -0.525 0.000 2.212 28 F HA 0.552 5.079 4.527 0.000 0.000 0.262 28 F C 1.741 176.932 175.800 -1.015 0.000 0.906 28 F CA 0.176 57.626 58.000 -0.918 0.000 1.127 28 F CB -0.537 37.482 39.000 -1.635 0.000 1.178 28 F HN 0.369 nan 8.300 nan 0.000 0.779 29 G N -0.535 107.813 108.800 -0.754 0.000 2.773 29 G HA2 0.399 4.359 3.960 0.000 0.000 0.186 29 G HA3 0.399 4.359 3.960 0.000 0.000 0.186 29 G C 0.549 175.309 174.900 -0.233 0.000 1.411 29 G CA 0.347 45.239 45.100 -0.347 0.000 1.054 29 G HN 0.103 nan 8.290 nan 0.000 0.579 30 S N -1.319 114.232 115.700 -0.249 0.000 2.575 30 S HA 0.392 4.862 4.470 0.000 0.000 0.230 30 S C -0.222 173.959 174.600 -0.699 0.000 1.062 30 S CA -0.092 57.773 58.200 -0.558 0.000 0.913 30 S CB 0.216 62.905 63.200 -0.853 0.000 0.837 30 S HN 0.310 nan 8.310 nan 0.000 0.487 31 F N 0.672 120.663 119.950 0.068 0.000 2.611 31 F HA 0.774 5.301 4.527 0.000 0.000 0.324 31 F C 0.602 176.462 175.800 0.101 0.000 1.061 31 F CA -0.954 57.050 58.000 0.006 0.000 0.954 31 F CB 1.830 40.882 39.000 0.087 0.000 1.301 31 F HN 0.085 nan 8.300 nan 0.000 0.482 32 G N 0.432 109.304 108.800 0.119 0.000 2.684 32 G HA2 0.581 4.541 3.960 0.000 0.000 0.290 32 G HA3 0.581 4.541 3.960 0.000 0.000 0.290 32 G C -2.414 172.272 174.900 -0.358 0.000 1.425 32 G CA -0.730 44.364 45.100 -0.010 0.000 0.822 32 G HN 0.662 nan 8.290 nan 0.000 0.482 33 L N 1.402 122.341 121.223 -0.472 0.000 2.384 33 L HA 0.469 4.809 4.340 0.000 0.000 0.261 33 L C 0.233 177.008 176.870 -0.159 0.000 1.024 33 L CA -0.636 53.944 54.840 -0.433 0.000 0.899 33 L CB 0.945 42.608 42.059 -0.660 0.000 1.243 33 L HN 0.516 nan 8.230 nan 0.000 0.449 34 K N 1.786 122.131 120.400 -0.092 0.000 2.126 34 K HA 0.486 4.806 4.320 0.000 0.000 0.257 34 K C 0.714 177.305 176.600 -0.015 0.000 1.007 34 K CA 0.358 56.619 56.287 -0.043 0.000 0.928 34 K CB 1.751 34.235 32.500 -0.027 0.000 1.013 34 K HN 0.639 nan 8.250 nan 0.000 0.473 35 A N 2.042 124.858 122.820 -0.007 0.000 2.010 35 A HA 0.030 4.350 4.320 0.000 0.000 0.204 35 A C 1.229 178.822 177.584 0.015 0.000 1.364 35 A CA 1.450 53.491 52.037 0.007 0.000 0.622 35 A CB -0.546 18.457 19.000 0.006 0.000 0.983 35 A HN 0.781 nan 8.150 nan 0.000 0.491 36 V N -3.296 116.627 119.914 0.014 0.000 0.352 36 V HA -0.142 3.978 4.120 0.000 0.000 0.092 36 V C 1.000 177.104 176.094 0.018 0.000 2.834 36 V CA 1.221 63.532 62.300 0.018 0.000 3.862 36 V CB -1.599 30.238 31.823 0.024 0.000 1.106 36 V HN 1.431 nan 8.190 nan 0.000 1.166 37 G N -0.499 108.312 108.800 0.019 0.000 2.552 37 G HA2 0.700 4.660 3.960 0.000 0.000 0.324 37 G HA3 0.700 4.660 3.960 0.000 0.000 0.324 37 G C -0.788 174.123 174.900 0.018 0.000 1.217 37 G CA -0.362 44.749 45.100 0.018 0.000 0.989 37 G HN 0.382 nan 8.290 nan 0.000 0.490 38 R N -1.195 119.316 120.500 0.018 0.000 2.643 38 R HA 0.673 5.013 4.340 0.000 0.000 0.272 38 R C 0.310 176.624 176.300 0.022 0.000 0.995 38 R CA 0.624 56.736 56.100 0.019 0.000 1.032 38 R CB 1.612 31.922 30.300 0.017 0.000 1.126 38 R HN 0.999 nan 8.270 nan 0.000 0.505 39 G N 1.155 109.971 108.800 0.026 0.000 2.368 39 G HA2 0.160 4.120 3.960 0.000 0.000 0.269 39 G HA3 0.160 4.120 3.960 0.000 0.000 0.269 39 G C -1.911 173.012 174.900 0.038 0.000 1.291 39 G CA -0.926 44.192 45.100 0.031 0.000 0.903 39 G HN 0.657 nan 8.290 nan 0.000 0.483 40 R N -0.549 119.978 120.500 0.045 0.000 2.535 40 R HA 0.677 5.017 4.340 0.000 0.000 0.274 40 R C -1.098 175.238 176.300 0.060 0.000 1.090 40 R CA -0.969 55.166 56.100 0.058 0.000 0.930 40 R CB 1.248 31.593 30.300 0.075 0.000 1.223 40 R HN 0.533 nan 8.270 nan 0.000 0.441 41 L N 1.667 122.925 121.223 0.057 0.000 2.352 41 L HA 0.616 4.956 4.340 0.000 0.000 0.269 41 L C 0.485 177.395 176.870 0.068 0.000 1.034 41 L CA -1.037 53.834 54.840 0.052 0.000 0.806 41 L CB 2.069 44.153 42.059 0.042 0.000 1.244 41 L HN 0.959 nan 8.230 nan 0.000 0.447 42 T N -2.491 112.095 114.554 0.053 0.000 3.487 42 T HA 0.522 4.872 4.350 0.000 0.000 0.287 42 T C 0.630 175.367 174.700 0.061 0.000 1.004 42 T CA 0.144 62.292 62.100 0.080 0.000 0.977 42 T CB 0.932 69.808 68.868 0.013 0.000 1.180 42 T HN 0.935 nan 8.240 nan 0.000 0.490 43 A N 2.350 125.187 122.820 0.027 0.000 1.467 43 A HA -0.370 3.950 4.320 0.000 0.000 0.224 43 A C 1.967 179.557 177.584 0.010 0.000 0.419 43 A CA 1.892 53.926 52.037 -0.005 0.000 1.100 43 A CB -1.914 17.092 19.000 0.009 0.000 1.463 43 A HN 0.515 nan 8.150 nan 0.000 0.719 44 R N -0.439 120.071 120.500 0.016 0.000 2.120 44 R HA -0.151 4.189 4.340 0.000 0.000 0.234 44 R C 2.428 178.733 176.300 0.008 0.000 1.123 44 R CA 1.876 57.978 56.100 0.003 0.000 0.975 44 R CB -0.254 30.032 30.300 -0.023 0.000 0.866 44 R HN 0.881 nan 8.270 nan 0.000 0.446 45 Q N 0.160 119.969 119.800 0.015 0.000 2.061 45 Q HA -0.088 4.252 4.340 0.000 0.000 0.195 45 Q C 2.191 178.236 176.000 0.077 0.000 0.967 45 Q CA 1.148 56.972 55.803 0.034 0.000 0.829 45 Q CB -0.163 28.594 28.738 0.032 0.000 0.900 45 Q HN 0.320 nan 8.270 nan 0.000 0.450 46 I N -0.234 120.386 120.570 0.083 0.000 2.248 46 I HA -0.248 3.922 4.170 0.000 0.000 0.248 46 I C 1.868 178.083 176.117 0.163 0.000 1.107 46 I CA 1.583 62.976 61.300 0.155 0.000 1.373 46 I CB -0.408 37.622 38.000 0.049 0.000 1.055 46 I HN -0.001 nan 8.210 nan 0.000 0.418 47 E N 1.552 121.798 120.200 0.076 0.000 1.999 47 E HA -0.114 4.236 4.350 0.000 0.000 0.194 47 E C 2.421 179.047 176.600 0.043 0.000 0.995 47 E CA 1.615 58.048 56.400 0.055 0.000 0.825 47 E CB -1.022 28.692 29.700 0.024 0.000 0.777 47 E HN 0.519 nan 8.360 nan 0.000 0.459 48 A N 1.569 124.407 122.820 0.028 0.000 1.935 48 A HA -0.351 3.969 4.320 0.000 0.000 0.224 48 A C 2.395 179.982 177.584 0.005 0.000 1.324 48 A CA 3.612 55.657 52.037 0.014 0.000 0.686 48 A CB -1.110 17.898 19.000 0.013 0.000 0.837 48 A HN 0.362 nan 8.150 nan 0.000 0.481 49 A N -1.368 121.458 122.820 0.011 0.000 1.840 49 A HA -0.084 4.236 4.320 0.000 0.000 0.214 49 A C 2.187 179.697 177.584 -0.123 0.000 1.198 49 A CA 1.762 53.764 52.037 -0.058 0.000 0.608 49 A CB -0.659 18.300 19.000 -0.067 0.000 0.839 49 A HN 0.581 nan 8.150 nan 0.000 0.443 50 R N -0.470 119.980 120.500 -0.084 0.000 2.196 50 R HA -0.274 4.066 4.340 0.000 0.000 0.244 50 R C 2.467 178.751 176.300 -0.028 0.000 1.121 50 R CA 2.307 58.384 56.100 -0.038 0.000 0.930 50 R CB -0.420 29.943 30.300 0.105 0.000 0.890 50 R HN 0.491 nan 8.270 nan 0.000 0.435 51 R N -0.239 120.258 120.500 -0.005 0.000 2.179 51 R HA -0.250 4.090 4.340 0.000 0.000 0.238 51 R C 2.298 178.589 176.300 -0.015 0.000 1.119 51 R CA 1.925 58.022 56.100 -0.006 0.000 0.915 51 R CB -1.337 28.961 30.300 -0.002 0.000 0.870 51 R HN 0.481 nan 8.270 nan 0.000 0.432 52 A N 1.421 124.229 122.820 -0.021 0.000 1.884 52 A HA -0.284 4.037 4.320 0.000 0.000 0.219 52 A C 2.385 179.958 177.584 -0.018 0.000 1.197 52 A CA 2.224 54.250 52.037 -0.019 0.000 0.637 52 A CB -0.675 18.314 19.000 -0.018 0.000 0.827 52 A HN 0.441 nan 8.150 nan 0.000 0.450 53 M N -0.778 118.803 119.600 -0.032 0.000 2.151 53 M HA -0.230 4.250 4.480 0.000 0.000 0.256 53 M C 2.175 178.474 176.300 -0.003 0.000 1.072 53 M CA 2.622 57.919 55.300 -0.005 0.000 1.090 53 M CB -0.559 32.019 32.600 -0.037 0.000 1.294 53 M HN 0.533 nan 8.290 nan 0.000 0.415 54 T N -0.202 114.349 114.554 -0.005 0.000 2.496 54 T HA -0.176 4.174 4.350 0.000 0.000 0.254 54 T C 0.758 175.450 174.700 -0.013 0.000 1.161 54 T CA 1.280 63.376 62.100 -0.006 0.000 1.231 54 T CB -0.501 68.363 68.868 -0.006 0.000 0.866 54 T HN 0.326 nan 8.240 nan 0.000 0.396 55 R N 2.187 122.680 120.500 -0.013 0.000 2.903 55 R HA 0.248 4.588 4.340 0.000 0.000 0.315 55 R C 0.142 176.431 176.300 -0.018 0.000 1.219 55 R CA 0.630 56.722 56.100 -0.014 0.000 0.977 55 R CB -1.227 29.066 30.300 -0.012 0.000 1.042 55 R HN 0.493 nan 8.270 nan 0.000 0.466 56 A N 2.010 124.817 122.820 -0.022 0.000 3.091 56 A HA -0.088 4.232 4.320 0.000 0.000 0.187 56 A C 0.865 178.428 177.584 -0.036 0.000 1.645 56 A CA 0.125 52.144 52.037 -0.030 0.000 1.370 56 A CB -0.840 18.141 19.000 -0.032 0.000 1.098 56 A HN 0.749 nan 8.150 nan 0.000 0.374 57 V N -1.584 118.310 119.914 -0.034 0.000 3.590 57 V HA 0.421 4.541 4.120 0.000 0.000 0.265 57 V C 0.852 176.935 176.094 -0.019 0.000 1.239 57 V CA 1.412 63.693 62.300 -0.031 0.000 1.117 57 V CB -0.344 31.462 31.823 -0.029 0.000 0.818 57 V HN 0.708 nan 8.190 nan 0.000 0.451 58 K N 0.331 120.720 120.400 -0.018 0.000 2.546 58 K HA -0.356 3.964 4.320 0.000 0.000 0.155 58 K C 1.507 178.099 176.600 -0.013 0.000 1.219 58 K CA 2.126 58.404 56.287 -0.015 0.000 0.377 58 K CB -1.441 31.051 32.500 -0.014 0.000 0.691 58 K HN 0.428 nan 8.250 nan 0.000 0.744 59 R N 2.376 122.869 120.500 -0.011 0.000 2.107 59 R HA -0.090 4.250 4.340 0.000 0.000 0.223 59 R C 0.410 176.704 176.300 -0.010 0.000 1.138 59 R CA 1.796 57.889 56.100 -0.011 0.000 0.900 59 R CB -0.423 29.872 30.300 -0.009 0.000 0.814 59 R HN 0.512 nan 8.270 nan 0.000 0.437 60 Q N 0.203 120.000 119.800 -0.004 0.000 2.593 60 Q HA 0.238 4.578 4.340 0.000 0.000 0.285 60 Q C 0.318 176.322 176.000 0.008 0.000 1.185 60 Q CA 0.281 56.086 55.803 0.004 0.000 1.012 60 Q CB -0.034 28.710 28.738 0.011 0.000 1.322 60 Q HN 0.659 nan 8.270 nan 0.000 0.500 61 G N -0.084 108.730 108.800 0.023 0.000 2.707 61 G HA2 -0.189 3.771 3.960 0.000 0.000 0.686 61 G HA3 -0.189 3.771 3.960 0.000 0.000 0.686 61 G C -1.383 173.518 174.900 0.002 0.000 1.315 61 G CA -0.174 44.952 45.100 0.043 0.000 0.832 61 G HN 0.787 nan 8.290 nan 0.000 0.573 62 K N -0.811 119.595 120.400 0.011 0.000 2.385 62 K HA 0.824 5.144 4.320 0.000 0.000 0.248 62 K C -0.521 175.967 176.600 -0.187 0.000 0.955 62 K CA -1.057 55.111 56.287 -0.199 0.000 0.816 62 K CB 1.386 33.658 32.500 -0.380 0.000 1.250 62 K HN 0.558 nan 8.250 nan 0.000 0.434 63 I N 2.791 123.131 120.570 -0.384 0.000 2.533 63 I HA 0.419 4.589 4.170 0.000 0.000 0.290 63 I C -0.866 175.108 176.117 -0.238 0.000 1.056 63 I CA -0.779 60.482 61.300 -0.066 0.000 1.057 63 I CB 1.494 39.529 38.000 0.059 0.000 1.240 63 I HN 0.518 nan 8.210 nan 0.000 0.423 64 W N 6.201 127.578 121.300 0.129 0.000 2.706 64 W HA 0.578 5.238 4.660 0.000 0.000 0.346 64 W C -0.636 175.933 176.519 0.082 0.000 1.071 64 W CA -0.747 56.618 57.345 0.034 0.000 1.206 64 W CB 2.150 31.561 29.460 -0.083 0.000 1.413 64 W HN 0.166 nan 8.180 nan 0.000 0.542 65 I N 3.355 124.052 120.570 0.212 0.000 2.428 65 I HA 0.193 4.363 4.170 0.000 0.000 0.279 65 I C 1.308 177.420 176.117 -0.008 0.000 1.040 65 I CA -0.611 60.708 61.300 0.032 0.000 1.171 65 I CB 1.140 39.153 38.000 0.022 0.000 1.312 65 I HN 0.334 nan 8.210 nan 0.000 0.470 66 R N 3.456 123.932 120.500 -0.041 0.000 2.280 66 R HA 0.032 4.372 4.340 0.000 0.000 0.207 66 R C 0.448 176.746 176.300 -0.004 0.000 1.043 66 R CA 0.572 56.678 56.100 0.011 0.000 1.006 66 R CB -0.260 30.066 30.300 0.042 0.000 0.885 66 R HN 0.515 nan 8.270 nan 0.000 0.467 67 V N -2.492 117.380 119.914 -0.069 0.000 2.850 67 V HA 0.649 4.769 4.120 0.000 0.000 0.315 67 V C -0.668 175.474 176.094 0.079 0.000 1.064 67 V CA -1.086 61.208 62.300 -0.011 0.000 0.979 67 V CB 1.821 33.596 31.823 -0.081 0.000 1.039 67 V HN 0.006 nan 8.190 nan 0.000 0.452 68 F N 3.709 123.640 119.950 -0.031 0.000 2.630 68 F HA 0.649 5.176 4.527 0.000 0.000 0.325 68 F C -2.255 173.555 175.800 0.017 0.000 1.184 68 F CA -1.485 56.504 58.000 -0.018 0.000 1.011 68 F CB 2.215 41.198 39.000 -0.028 0.000 1.268 68 F HN 0.466 nan 8.300 nan 0.000 0.480 69 P HA -0.257 nan 4.420 nan 0.000 0.224 69 P C 0.371 177.835 177.300 0.273 0.000 0.880 69 P CA 3.026 66.105 63.100 -0.036 0.000 1.070 69 P CB 0.138 31.706 31.700 -0.220 0.000 0.652 70 D N -3.812 116.813 120.400 0.374 0.000 2.705 70 D HA -0.234 4.406 4.640 0.000 0.000 0.187 70 D C -0.005 176.620 176.300 0.543 0.000 1.015 70 D CA 2.068 56.351 54.000 0.472 0.000 1.030 70 D CB -1.989 39.044 40.800 0.387 0.000 1.100 70 D HN 0.443 nan 8.370 nan 0.000 0.439 71 K N 0.499 121.168 120.400 0.448 0.000 2.281 71 K HA 0.465 4.785 4.320 0.000 0.000 0.272 71 K C -2.046 174.587 176.600 0.054 0.000 1.048 71 K CA -1.864 54.567 56.287 0.240 0.000 0.898 71 K CB 1.705 34.284 32.500 0.131 0.000 1.128 71 K HN -0.193 nan 8.250 nan 0.000 0.460 72 P HA -0.137 nan 4.420 nan 0.000 0.214 72 P C -0.545 176.280 177.300 -0.793 0.000 1.163 72 P CA 0.598 63.145 63.100 -0.921 0.000 0.883 72 P CB 0.028 31.371 31.700 -0.595 0.000 0.788 73 I N -0.684 119.583 120.570 -0.505 0.000 8.192 73 I HA -0.145 4.025 4.170 0.000 0.000 0.126 73 I C 0.202 175.973 176.117 -0.577 0.000 1.847 73 I CA 0.579 61.536 61.300 -0.572 0.000 2.049 73 I CB -2.435 35.023 38.000 -0.902 0.000 3.776 73 I HN 0.139 nan 8.210 nan 0.000 0.173 74 T N 2.771 117.114 114.554 -0.351 0.000 2.897 74 T HA 0.829 5.179 4.350 0.000 0.000 0.278 74 T C -0.228 174.370 174.700 -0.170 0.000 0.981 74 T CA -0.743 61.212 62.100 -0.243 0.000 0.973 74 T CB 3.059 71.834 68.868 -0.155 0.000 1.092 74 T HN 0.500 nan 8.240 nan 0.000 0.543 75 E N -0.404 119.738 120.200 -0.096 0.000 2.311 75 E HA 0.405 4.755 4.350 0.000 0.000 0.281 75 E C -1.455 175.130 176.600 -0.024 0.000 0.905 75 E CA -0.541 55.837 56.400 -0.036 0.000 0.778 75 E CB 1.870 31.575 29.700 0.008 0.000 1.240 75 E HN 0.601 nan 8.360 nan 0.000 0.410 76 K N 4.242 124.633 120.400 -0.016 0.000 2.322 76 K HA 0.323 4.643 4.320 0.000 0.000 0.283 76 K C -2.036 174.563 176.600 -0.002 0.000 1.042 76 K CA -1.503 54.777 56.287 -0.011 0.000 0.958 76 K CB 0.616 33.109 32.500 -0.011 0.000 0.984 76 K HN 0.274 nan 8.250 nan 0.000 0.473 77 P HA -0.140 nan 4.420 nan 0.000 0.314 77 P C 0.376 177.679 177.300 0.005 0.000 1.376 77 P CA -0.163 62.940 63.100 0.004 0.000 0.821 77 P CB 0.313 32.015 31.700 0.003 0.000 1.691 78 L N -1.154 120.072 121.223 0.005 0.000 2.496 78 L HA 0.237 4.577 4.340 0.000 0.000 0.189 78 L C 2.012 178.884 176.870 0.003 0.000 1.308 78 L CA 1.122 55.965 54.840 0.005 0.000 0.912 78 L CB -0.969 41.094 42.059 0.006 0.000 1.148 78 L HN 0.184 nan 8.230 nan 0.000 0.537 79 A N -0.296 122.526 122.820 0.003 0.000 2.209 79 A HA 0.055 4.375 4.320 0.000 0.000 0.212 79 A C 1.028 178.612 177.584 0.001 0.000 1.158 79 A CA 0.377 52.415 52.037 0.002 0.000 0.742 79 A CB -0.906 18.095 19.000 0.002 0.000 0.790 79 A HN 0.264 nan 8.150 nan 0.000 0.472 80 V N 0.543 120.458 119.914 0.001 0.000 2.814 80 V HA 0.109 4.229 4.120 0.000 0.000 0.307 80 V C 0.962 177.055 176.094 -0.002 0.000 1.089 80 V CA -0.086 62.214 62.300 -0.001 0.000 1.212 80 V CB 0.082 31.904 31.823 -0.002 0.000 0.912 80 V HN 0.680 nan 8.190 nan 0.000 0.497 81 R N 4.923 125.421 120.500 -0.003 0.000 2.896 81 R HA 0.304 4.644 4.340 0.000 0.000 0.283 81 R C 0.165 176.462 176.300 -0.005 0.000 1.201 81 R CA -0.089 56.009 56.100 -0.004 0.000 1.178 81 R CB 0.094 30.392 30.300 -0.003 0.000 1.152 81 R HN 0.781 nan 8.270 nan 0.000 0.590 82 M N 0.658 120.254 119.600 -0.006 0.000 2.216 82 M HA 0.201 4.681 4.480 0.000 0.000 0.356 82 M C 0.916 177.211 176.300 -0.009 0.000 1.205 82 M CA 0.958 56.253 55.300 -0.008 0.000 1.122 82 M CB 0.717 33.311 32.600 -0.009 0.000 1.571 82 M HN 0.852 nan 8.290 nan 0.000 0.464 83 G N 3.406 112.199 108.800 -0.011 0.000 2.217 83 G HA2 -0.241 3.719 3.960 0.000 0.000 0.246 83 G HA3 -0.241 3.719 3.960 0.000 0.000 0.246 83 G C 0.367 175.261 174.900 -0.010 0.000 0.990 83 G CA -0.197 44.895 45.100 -0.012 0.000 0.627 83 G HN 0.607 nan 8.290 nan 0.000 0.522 84 K N 1.416 121.811 120.400 -0.008 0.000 2.518 84 K HA 0.509 4.829 4.320 0.000 0.000 0.244 84 K C 0.771 177.368 176.600 -0.006 0.000 1.232 84 K CA 0.562 56.846 56.287 -0.006 0.000 1.189 84 K CB 0.021 32.518 32.500 -0.004 0.000 1.737 84 K HN 1.419 nan 8.250 nan 0.000 0.333 85 G N 1.416 110.212 108.800 -0.007 0.000 2.650 85 G HA2 -0.202 3.758 3.960 0.000 0.000 0.686 85 G HA3 -0.202 3.758 3.960 0.000 0.000 0.686 85 G C -1.042 173.852 174.900 -0.010 0.000 1.205 85 G CA -1.030 44.066 45.100 -0.006 0.000 0.781 85 G HN 0.389 nan 8.290 nan 0.000 0.648 86 K N 0.185 120.578 120.400 -0.011 0.000 2.138 86 K HA 0.608 4.928 4.320 0.000 0.000 0.251 86 K C 1.491 178.076 176.600 -0.025 0.000 1.015 86 K CA 0.421 56.696 56.287 -0.019 0.000 0.917 86 K CB 0.334 32.824 32.500 -0.016 0.000 1.021 86 K HN 1.128 nan 8.250 nan 0.000 0.485 87 G N 1.169 109.946 108.800 -0.038 0.000 2.525 87 G HA2 0.048 4.008 3.960 0.000 0.000 0.276 87 G HA3 0.048 4.008 3.960 0.000 0.000 0.276 87 G C -0.834 174.037 174.900 -0.048 0.000 1.388 87 G CA -0.613 44.462 45.100 -0.042 0.000 1.050 87 G HN 0.781 nan 8.290 nan 0.000 0.520 88 N N -1.706 116.963 118.700 -0.052 0.000 2.362 88 N HA 0.410 5.150 4.740 0.000 0.000 0.298 88 N C -0.526 174.926 175.510 -0.097 0.000 1.048 88 N CA -0.704 52.313 53.050 -0.054 0.000 0.858 88 N CB 2.542 41.013 38.487 -0.026 0.000 1.218 88 N HN 0.205 nan 8.380 nan 0.000 0.488 89 V N 2.143 121.980 119.914 -0.128 0.000 2.529 89 V HA -0.016 4.104 4.120 0.000 0.000 0.292 89 V C 0.872 176.862 176.094 -0.173 0.000 1.028 89 V CA 0.850 63.008 62.300 -0.237 0.000 1.074 89 V CB 0.962 32.599 31.823 -0.310 0.000 0.958 89 V HN 0.827 nan 8.190 nan 0.000 0.481 90 E N 3.166 123.237 120.200 -0.215 0.000 2.391 90 E HA 0.240 4.590 4.350 0.000 0.000 0.206 90 E C -0.492 176.167 176.600 0.098 0.000 0.851 90 E CA 0.240 56.627 56.400 -0.023 0.000 1.059 90 E CB 0.773 30.514 29.700 0.068 0.000 1.065 90 E HN 0.823 nan 8.360 nan 0.000 0.512 91 Y N -4.014 116.186 120.300 -0.167 0.000 2.677 91 Y HA 0.586 5.136 4.550 0.000 0.000 0.334 91 Y C -1.862 173.902 175.900 -0.226 0.000 1.196 91 Y CA -1.972 56.084 58.100 -0.074 0.000 1.059 91 Y CB 0.327 38.790 38.460 0.005 0.000 1.315 91 Y HN -0.248 nan 8.280 nan 0.000 0.455 92 W N 1.803 123.214 121.300 0.185 0.000 2.573 92 W HA 0.750 5.410 4.660 0.000 0.000 0.326 92 W C -1.038 175.569 176.519 0.146 0.000 1.049 92 W CA -1.083 56.308 57.345 0.076 0.000 1.220 92 W CB 1.988 31.463 29.460 0.025 0.000 1.373 92 W HN 0.549 nan 8.180 nan 0.000 0.507 93 V N 2.631 122.719 119.914 0.290 0.000 2.864 93 V HA 0.885 5.005 4.120 0.000 0.000 0.314 93 V C -0.867 175.332 176.094 0.174 0.000 1.073 93 V CA -1.151 61.285 62.300 0.226 0.000 0.956 93 V CB 1.875 33.824 31.823 0.210 0.000 1.023 93 V HN 0.607 nan 8.190 nan 0.000 0.435 94 A N 5.656 128.548 122.820 0.120 0.000 2.287 94 A HA 0.746 5.066 4.320 0.000 0.000 0.317 94 A C -1.069 176.563 177.584 0.079 0.000 1.220 94 A CA -0.571 51.528 52.037 0.103 0.000 0.835 94 A CB 0.728 19.773 19.000 0.075 0.000 1.180 94 A HN 0.694 nan 8.150 nan 0.000 0.500 95 L N 3.100 124.370 121.223 0.078 0.000 2.462 95 L HA 0.324 4.664 4.340 0.000 0.000 0.272 95 L C 0.098 176.995 176.870 0.046 0.000 1.166 95 L CA 0.369 55.244 54.840 0.059 0.000 0.880 95 L CB 0.176 42.268 42.059 0.054 0.000 1.142 95 L HN 0.658 nan 8.230 nan 0.000 0.473 96 I N 2.873 123.465 120.570 0.036 0.000 2.509 96 I HA 0.620 4.790 4.170 0.000 0.000 0.293 96 I C -0.616 175.514 176.117 0.022 0.000 1.020 96 I CA -0.389 60.926 61.300 0.025 0.000 1.088 96 I CB 1.822 39.833 38.000 0.017 0.000 1.267 96 I HN 0.641 nan 8.210 nan 0.000 0.430 97 Q N 4.946 124.756 119.800 0.017 0.000 2.359 97 Q HA 0.679 5.019 4.340 0.000 0.000 0.275 97 Q C -2.960 173.046 176.000 0.011 0.000 1.082 97 Q CA -2.388 53.424 55.803 0.015 0.000 0.849 97 Q CB 0.744 29.491 28.738 0.015 0.000 1.377 97 Q HN 0.419 nan 8.270 nan 0.000 0.452 98 P HA 0.092 nan 4.420 nan 0.000 0.264 98 P C 0.588 177.891 177.300 0.006 0.000 1.193 98 P CA 1.824 64.930 63.100 0.010 0.000 0.763 98 P CB 0.159 31.865 31.700 0.010 0.000 0.810 99 G N 1.502 110.304 108.800 0.004 0.000 2.213 99 G HA2 -0.203 3.757 3.960 0.000 0.000 0.236 99 G HA3 -0.203 3.757 3.960 0.000 0.000 0.236 99 G C 0.339 175.235 174.900 -0.008 0.000 0.991 99 G CA -0.407 44.693 45.100 -0.001 0.000 0.629 99 G HN 0.517 nan 8.290 nan 0.000 0.517 100 K N 0.938 121.335 120.400 -0.006 0.000 2.524 100 K HA 0.327 4.647 4.320 0.000 0.000 0.279 100 K C 0.295 176.882 176.600 -0.022 0.000 0.993 100 K CA 0.114 56.395 56.287 -0.011 0.000 1.030 100 K CB 1.125 33.620 32.500 -0.008 0.000 0.891 100 K HN 0.581 nan 8.250 nan 0.000 0.488 101 V N 6.448 126.346 119.914 -0.027 0.000 2.370 101 V HA 0.065 4.185 4.120 0.000 0.000 0.279 101 V C 0.822 176.882 176.094 -0.058 0.000 1.029 101 V CA -0.414 61.862 62.300 -0.039 0.000 0.870 101 V CB 1.057 32.860 31.823 -0.033 0.000 0.984 101 V HN 0.625 nan 8.190 nan 0.000 0.451 102 L N 7.118 128.288 121.223 -0.087 0.000 2.116 102 L HA 0.358 4.698 4.340 0.000 0.000 0.200 102 L C 0.047 176.691 176.870 -0.377 0.000 1.084 102 L CA 1.379 56.089 54.840 -0.215 0.000 0.766 102 L CB -0.729 41.258 42.059 -0.119 0.000 0.930 102 L HN 0.663 nan 8.230 nan 0.000 0.453 103 Y N -1.312 118.941 120.300 -0.078 0.000 2.536 103 Y HA 0.581 5.131 4.550 0.000 0.000 0.347 103 Y C -0.078 175.860 175.900 0.063 0.000 1.000 103 Y CA -1.168 56.945 58.100 0.021 0.000 1.051 103 Y CB 1.392 39.859 38.460 0.012 0.000 1.259 103 Y HN -0.021 nan 8.280 nan 0.000 0.468 104 E N 2.399 122.867 120.200 0.447 0.000 2.277 104 E HA 0.637 4.987 4.350 0.000 0.000 0.266 104 E C -1.261 175.791 176.600 0.754 0.000 0.901 104 E CA -1.052 55.635 56.400 0.479 0.000 0.782 104 E CB 2.976 32.817 29.700 0.235 0.000 1.228 104 E HN 0.627 nan 8.360 nan 0.000 0.424 105 M N 1.635 121.657 119.600 0.702 0.000 2.593 105 M HA 0.343 4.823 4.480 0.000 0.000 0.290 105 M C -1.299 175.334 176.300 0.554 0.000 1.244 105 M CA -0.245 55.442 55.300 0.644 0.000 0.857 105 M CB 2.183 35.040 32.600 0.429 0.000 1.738 105 M HN 0.562 nan 8.290 nan 0.000 0.461 106 D N 1.144 121.837 120.400 0.489 0.000 3.074 106 D HA 0.319 4.959 4.640 0.000 0.000 0.227 106 D C 0.773 177.221 176.300 0.247 0.000 1.553 106 D CA 0.777 55.012 54.000 0.391 0.000 1.347 106 D CB 0.377 41.496 40.800 0.533 0.000 1.021 106 D HN 0.786 nan 8.370 nan 0.000 0.260 107 G N 1.015 109.930 108.800 0.191 0.000 3.401 107 G HA2 0.469 4.429 3.960 0.000 0.000 0.251 107 G HA3 0.469 4.429 3.960 0.000 0.000 0.251 107 G C -0.594 174.381 174.900 0.126 0.000 0.960 107 G CA 0.059 45.240 45.100 0.136 0.000 1.900 107 G HN 0.139 nan 8.290 nan 0.000 0.645 108 V N 0.432 120.455 119.914 0.181 0.000 3.120 108 V HA 0.376 4.496 4.120 0.000 0.000 0.303 108 V C -2.393 173.824 176.094 0.204 0.000 1.238 108 V CA -1.520 60.869 62.300 0.149 0.000 1.008 108 V CB 3.305 35.191 31.823 0.104 0.000 1.064 108 V HN 0.183 nan 8.190 nan 0.000 0.434 109 P HA 0.220 nan 4.420 nan 0.000 0.271 109 P C 0.869 178.131 177.300 -0.063 0.000 1.226 109 P CA 0.075 63.214 63.100 0.064 0.000 0.765 109 P CB 0.658 32.363 31.700 0.007 0.000 0.835 110 E N 2.050 122.216 120.200 -0.056 0.000 2.164 110 E HA -0.365 3.985 4.350 0.000 0.000 0.233 110 E C 1.525 177.841 176.600 -0.473 0.000 1.073 110 E CA 2.106 58.243 56.400 -0.439 0.000 0.941 110 E CB -0.184 29.455 29.700 -0.103 0.000 0.820 110 E HN 0.525 nan 8.360 nan 0.000 0.486 111 E N 0.518 120.556 120.200 -0.270 0.000 2.114 111 E HA -0.208 4.142 4.350 0.000 0.000 0.199 111 E C 2.012 178.452 176.600 -0.267 0.000 1.008 111 E CA 1.073 57.322 56.400 -0.252 0.000 0.810 111 E CB -0.477 29.135 29.700 -0.147 0.000 0.739 111 E HN 0.181 nan 8.360 nan 0.000 0.456 112 L N -0.045 121.046 121.223 -0.220 0.000 2.005 112 L HA 0.012 4.352 4.340 0.000 0.000 0.207 112 L C 2.195 178.902 176.870 -0.271 0.000 1.072 112 L CA 2.206 56.932 54.840 -0.189 0.000 0.744 112 L CB -1.304 40.683 42.059 -0.119 0.000 0.895 112 L HN 0.165 nan 8.230 nan 0.000 0.433 113 A N -0.265 122.338 122.820 -0.363 0.000 1.859 113 A HA -0.304 4.016 4.320 0.000 0.000 0.218 113 A C 2.411 179.688 177.584 -0.512 0.000 1.209 113 A CA 2.263 53.995 52.037 -0.509 0.000 0.639 113 A CB -0.769 17.882 19.000 -0.581 0.000 0.835 113 A HN 0.484 nan 8.150 nan 0.000 0.450 114 R N -1.098 119.031 120.500 -0.617 0.000 2.162 114 R HA -0.219 4.121 4.340 0.000 0.000 0.245 114 R C 2.273 178.419 176.300 -0.258 0.000 1.129 114 R CA 1.805 57.492 56.100 -0.687 0.000 0.940 114 R CB -0.525 29.261 30.300 -0.858 0.000 0.875 114 R HN 0.582 nan 8.270 nan 0.000 0.437 115 E N 0.128 120.183 120.200 -0.241 0.000 2.070 115 E HA -0.189 4.161 4.350 0.000 0.000 0.197 115 E C 1.918 178.474 176.600 -0.073 0.000 1.004 115 E CA 1.613 57.934 56.400 -0.132 0.000 0.805 115 E CB -0.238 29.387 29.700 -0.126 0.000 0.744 115 E HN 0.386 nan 8.360 nan 0.000 0.451 116 A N 0.459 123.210 122.820 -0.116 0.000 1.902 116 A HA -0.170 4.150 4.320 0.000 0.000 0.217 116 A C 2.085 179.721 177.584 0.087 0.000 1.181 116 A CA 1.249 53.247 52.037 -0.064 0.000 0.623 116 A CB -0.702 18.211 19.000 -0.145 0.000 0.818 116 A HN 0.171 nan 8.150 nan 0.000 0.443 117 F N 0.319 120.290 119.950 0.035 0.000 2.084 117 F HA -0.105 4.422 4.527 0.000 0.000 0.296 117 F C 2.225 178.044 175.800 0.031 0.000 1.111 117 F CA 1.314 59.354 58.000 0.067 0.000 1.224 117 F CB -0.959 38.186 39.000 0.242 0.000 0.991 117 F HN 0.342 nan 8.300 nan 0.000 0.471 118 K N 0.455 120.983 120.400 0.214 0.000 2.293 118 K HA -0.202 4.118 4.320 0.000 0.000 0.204 118 K C 1.921 178.562 176.600 0.068 0.000 1.045 118 K CA 1.302 57.652 56.287 0.105 0.000 0.933 118 K CB -0.313 32.205 32.500 0.031 0.000 0.736 118 K HN 0.331 nan 8.250 nan 0.000 0.463 119 L N -0.162 121.100 121.223 0.064 0.000 2.127 119 L HA 0.024 4.364 4.340 0.000 0.000 0.203 119 L C 2.565 179.450 176.870 0.025 0.000 1.080 119 L CA 0.831 55.689 54.840 0.031 0.000 0.768 119 L CB -0.359 41.708 42.059 0.013 0.000 0.924 119 L HN 0.301 nan 8.230 nan 0.000 0.444 120 A N -0.008 122.830 122.820 0.030 0.000 1.969 120 A HA -0.117 4.203 4.320 0.000 0.000 0.218 120 A C 2.406 179.991 177.584 0.001 0.000 1.169 120 A CA 1.374 53.399 52.037 -0.021 0.000 0.635 120 A CB -0.563 18.364 19.000 -0.121 0.000 0.810 120 A HN 0.391 nan 8.150 nan 0.000 0.445 121 A N -0.407 122.432 122.820 0.032 0.000 2.131 121 A HA 0.178 4.498 4.320 0.000 0.000 0.220 121 A C 2.184 179.787 177.584 0.033 0.000 1.158 121 A CA 1.778 53.840 52.037 0.041 0.000 0.665 121 A CB -0.578 18.460 19.000 0.063 0.000 0.795 121 A HN 1.016 nan 8.150 nan 0.000 0.460 122 A N -0.760 122.075 122.820 0.025 0.000 2.195 122 A HA 0.107 4.427 4.320 0.000 0.000 0.210 122 A C 1.824 179.416 177.584 0.014 0.000 1.165 122 A CA 0.720 52.768 52.037 0.018 0.000 0.806 122 A CB -0.021 18.987 19.000 0.013 0.000 0.847 122 A HN 0.376 nan 8.150 nan 0.000 0.482 123 K N -0.185 120.224 120.400 0.014 0.000 2.379 123 K HA 0.255 4.575 4.320 0.000 0.000 0.194 123 K C 0.023 176.637 176.600 0.023 0.000 1.031 123 K CA 0.087 56.382 56.287 0.013 0.000 1.037 123 K CB 0.016 32.521 32.500 0.009 0.000 0.824 123 K HN 0.407 nan 8.250 nan 0.000 0.516 124 L N 3.159 124.401 121.223 0.033 0.000 2.375 124 L HA 0.178 4.518 4.340 0.000 0.000 0.271 124 L C -1.383 175.507 176.870 0.032 0.000 1.107 124 L CA -1.522 53.344 54.840 0.044 0.000 0.806 124 L CB 0.778 42.877 42.059 0.066 0.000 1.146 124 L HN -0.122 nan 8.230 nan 0.000 0.447 125 P HA 0.186 nan 4.420 nan 0.000 0.261 125 P C -0.619 176.696 177.300 0.025 0.000 1.352 125 P CA 0.200 63.313 63.100 0.022 0.000 0.891 125 P CB 0.034 31.745 31.700 0.018 0.000 1.383 126 I N -4.013 116.576 120.570 0.030 0.000 2.730 126 I HA 0.490 4.660 4.170 0.000 0.000 0.298 126 I C -0.193 175.942 176.117 0.031 0.000 1.089 126 I CA -1.633 59.684 61.300 0.029 0.000 1.041 126 I CB 1.811 39.828 38.000 0.029 0.000 1.235 126 I HN -0.385 nan 8.210 nan 0.000 0.423 127 K N 2.538 122.955 120.400 0.028 0.000 2.382 127 K HA 0.511 4.831 4.320 0.000 0.000 0.275 127 K C -0.178 176.442 176.600 0.033 0.000 1.009 127 K CA 0.010 56.316 56.287 0.030 0.000 0.970 127 K CB 0.655 33.171 32.500 0.028 0.000 0.934 127 K HN 0.944 nan 8.250 nan 0.000 0.479 128 T N -1.717 112.861 114.554 0.040 0.000 2.883 128 T HA 0.481 4.831 4.350 0.000 0.000 0.296 128 T C -0.475 174.260 174.700 0.058 0.000 1.117 128 T CA -0.867 61.258 62.100 0.041 0.000 1.006 128 T CB 2.078 70.969 68.868 0.039 0.000 1.191 128 T HN 0.461 nan 8.240 nan 0.000 0.508 129 T N 0.049 114.640 114.554 0.062 0.000 2.843 129 T HA 0.612 4.962 4.350 0.000 0.000 0.302 129 T C -1.950 172.839 174.700 0.148 0.000 1.232 129 T CA -0.716 61.451 62.100 0.111 0.000 1.009 129 T CB 1.360 70.282 68.868 0.092 0.000 1.254 129 T HN 0.595 nan 8.240 nan 0.000 0.504 130 F N 3.986 123.983 119.950 0.079 0.000 2.394 130 F HA 0.651 5.178 4.527 0.000 0.000 0.340 130 F C -0.244 175.639 175.800 0.137 0.000 1.105 130 F CA -0.119 57.966 58.000 0.141 0.000 1.124 130 F CB 0.860 39.961 39.000 0.168 0.000 1.145 130 F HN 0.414 nan 8.300 nan 0.000 0.505 131 V N 1.918 121.645 119.914 -0.312 0.000 2.876 131 V HA 0.705 4.825 4.120 0.000 0.000 0.312 131 V C -0.412 175.598 176.094 -0.141 0.000 1.085 131 V CA -0.614 61.620 62.300 -0.110 0.000 0.945 131 V CB 1.240 33.014 31.823 -0.082 0.000 1.017 131 V HN 0.771 nan 8.190 nan 0.000 0.428 132 T N 1.242 115.831 114.554 0.059 0.000 2.922 132 T HA 0.396 4.746 4.350 0.000 0.000 0.281 132 T C 0.838 175.535 174.700 -0.006 0.000 1.005 132 T CA -0.270 61.903 62.100 0.122 0.000 0.982 132 T CB 2.086 71.100 68.868 0.244 0.000 1.158 132 T HN 0.907 nan 8.240 nan 0.000 0.566 133 K N 0.439 120.799 120.400 -0.066 0.000 1.969 133 K HA -0.064 4.256 4.320 0.000 0.000 0.216 133 K C -0.235 176.318 176.600 -0.078 0.000 1.048 133 K CA 1.509 57.728 56.287 -0.114 0.000 0.948 133 K CB -0.217 32.193 32.500 -0.151 0.000 0.726 133 K HN 0.733 nan 8.250 nan 0.000 0.442 134 T N -1.365 113.160 114.554 -0.050 0.000 0.552 134 T HA -0.091 4.259 4.350 0.000 0.000 0.773 134 T C 0.373 175.043 174.700 -0.051 0.000 0.992 134 T CA 0.144 62.221 62.100 -0.039 0.000 4.070 134 T CB -0.383 68.462 68.868 -0.037 0.000 2.299 134 T HN 0.043 nan 8.240 nan 0.000 0.397 135 V N 3.680 123.572 119.914 -0.037 0.000 2.548 135 V HA 0.138 4.258 4.120 0.000 0.000 0.249 135 V C 1.151 177.219 176.094 -0.043 0.000 1.055 135 V CA 2.006 64.282 62.300 -0.040 0.000 1.065 135 V CB -0.125 31.682 31.823 -0.027 0.000 0.681 135 V HN 0.792 nan 8.190 nan 0.000 0.462 136 M N 0.000 119.577 119.600 -0.038 0.000 2.572 136 M HA 0.000 4.480 4.480 0.000 0.000 0.227 136 M CA 0.000 55.277 55.300 -0.039 0.000 0.988 136 M CB 0.000 32.582 32.600 -0.029 0.000 1.302 136 M HN 0.000 nan 8.290 nan 0.000 0.411