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 3fb5_1_B DATA FIRST_RESID 1 DATA SEQUENCE DILLTQSPAI LSVSPGERVS FScRASQSIG TDIHWYQQRT NGSPRLLIKY DATA SEQUENCE ASESISGIPS RFSGSGSGTD FTLSINSVES EDIANYYcQQ SNRWPFTFGS DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RN 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.290 176.300 -0.016 0.000 2.045 1 D CA 0.000 53.995 54.000 -0.009 0.000 0.868 1 D CB 0.000 40.773 40.800 -0.045 0.000 0.688 2 I N 0.821 121.374 120.570 -0.028 0.000 2.618 2 I HA 0.054 4.224 4.170 0.001 0.000 0.284 2 I C 0.190 176.284 176.117 -0.039 0.000 1.146 2 I CA -0.129 61.153 61.300 -0.029 0.000 1.425 2 I CB 0.371 38.347 38.000 -0.040 0.000 1.383 2 I HN 0.157 nan 8.210 nan 0.000 0.562 3 L N 7.862 129.073 121.223 -0.019 0.000 2.282 3 L HA 0.398 4.739 4.340 0.001 0.000 0.288 3 L C -0.935 175.929 176.870 -0.009 0.000 1.033 3 L CA -0.387 54.446 54.840 -0.011 0.000 0.807 3 L CB 0.985 43.047 42.059 0.005 0.000 1.209 3 L HN 0.353 nan 8.230 nan 0.000 0.423 4 L N 4.977 126.192 121.223 -0.015 0.000 2.264 4 L HA 0.431 4.771 4.340 0.001 0.000 0.287 4 L C -0.009 176.874 176.870 0.021 0.000 1.039 4 L CA 0.046 54.876 54.840 -0.016 0.000 0.829 4 L CB 0.927 42.949 42.059 -0.062 0.000 1.211 4 L HN 0.590 nan 8.230 nan 0.000 0.427 5 T N 3.643 118.220 114.554 0.039 0.000 2.729 5 T HA 0.347 4.697 4.350 0.001 0.000 0.296 5 T C 0.186 174.932 174.700 0.077 0.000 0.928 5 T CA -0.361 61.772 62.100 0.055 0.000 1.045 5 T CB 0.415 69.316 68.868 0.056 0.000 0.902 5 T HN 0.373 nan 8.240 nan 0.000 0.500 6 Q N 2.346 122.195 119.800 0.081 0.000 2.425 6 Q HA 0.539 4.880 4.340 0.001 0.000 0.254 6 Q C -0.651 175.416 176.000 0.111 0.000 1.032 6 Q CA -0.445 55.427 55.803 0.115 0.000 0.798 6 Q CB 1.573 30.374 28.738 0.105 0.000 1.210 6 Q HN 0.590 nan 8.270 nan 0.000 0.491 7 S N 2.801 118.573 115.700 0.119 0.000 2.540 7 S HA 0.634 5.105 4.470 0.001 0.000 0.275 7 S C -2.459 172.197 174.600 0.095 0.000 1.123 7 S CA -1.184 57.073 58.200 0.095 0.000 0.907 7 S CB 1.274 64.515 63.200 0.069 0.000 1.081 7 S HN 0.407 nan 8.310 nan 0.000 0.476 8 P HA 0.293 nan 4.420 nan 0.000 0.273 8 P C 0.367 177.721 177.300 0.090 0.000 1.250 8 P CA -0.332 62.808 63.100 0.066 0.000 0.793 8 P CB 0.628 32.355 31.700 0.044 0.000 1.011 9 A N 0.733 123.597 122.820 0.073 0.000 2.016 9 A HA 0.108 4.429 4.320 0.001 0.000 0.217 9 A C 1.017 178.657 177.584 0.093 0.000 1.162 9 A CA 0.994 53.076 52.037 0.076 0.000 0.662 9 A CB -0.459 18.574 19.000 0.055 0.000 0.812 9 A HN 0.485 nan 8.150 nan 0.000 0.450 10 I N -1.111 119.510 120.570 0.084 0.000 2.608 10 I HA 0.533 4.703 4.170 0.001 0.000 0.295 10 I C -1.064 175.096 176.117 0.072 0.000 1.049 10 I CA -0.538 60.819 61.300 0.094 0.000 1.063 10 I CB 2.136 40.182 38.000 0.076 0.000 1.248 10 I HN -0.021 nan 8.210 nan 0.000 0.424 11 L N 3.906 125.172 121.223 0.072 0.000 2.381 11 L HA 0.597 4.937 4.340 0.001 0.000 0.274 11 L C -0.659 176.216 176.870 0.008 0.000 0.988 11 L CA -0.041 54.797 54.840 -0.005 0.000 0.824 11 L CB 1.872 43.861 42.059 -0.117 0.000 1.263 11 L HN 0.532 nan 8.230 nan 0.000 0.410 12 S N 2.958 118.658 115.700 -0.001 0.000 2.498 12 S HA 0.745 5.216 4.470 0.001 0.000 0.324 12 S C -0.701 173.891 174.600 -0.012 0.000 1.071 12 S CA -0.419 57.794 58.200 0.022 0.000 1.113 12 S CB 1.508 64.735 63.200 0.046 0.000 0.976 12 S HN 0.420 nan 8.310 nan 0.000 0.462 13 V N 3.188 123.091 119.914 -0.018 0.000 3.001 13 V HA 0.671 4.792 4.120 0.001 0.000 0.314 13 V C -0.365 175.712 176.094 -0.028 0.000 1.099 13 V CA -0.524 61.749 62.300 -0.045 0.000 0.989 13 V CB 2.542 34.309 31.823 -0.093 0.000 1.040 13 V HN 0.796 nan 8.190 nan 0.000 0.434 14 S N 4.832 120.510 115.700 -0.037 0.000 2.585 14 S HA 0.546 5.016 4.470 0.001 0.000 0.277 14 S C -2.602 171.968 174.600 -0.050 0.000 1.241 14 S CA -0.845 57.334 58.200 -0.034 0.000 1.041 14 S CB 1.338 64.521 63.200 -0.028 0.000 0.987 14 S HN 0.730 nan 8.310 nan 0.000 0.512 15 P HA 0.077 nan 4.420 nan 0.000 0.270 15 P C 1.146 178.412 177.300 -0.057 0.000 1.216 15 P CA 1.015 64.080 63.100 -0.058 0.000 0.788 15 P CB 0.094 31.758 31.700 -0.060 0.000 0.883 16 G N -0.411 108.352 108.800 -0.062 0.000 2.343 16 G HA2 -0.357 3.603 3.960 0.001 0.000 0.264 16 G HA3 -0.357 3.603 3.960 0.001 0.000 0.264 16 G C 0.487 175.345 174.900 -0.071 0.000 0.989 16 G CA 0.669 45.731 45.100 -0.063 0.000 0.627 16 G HN 0.635 nan 8.290 nan 0.000 0.549 17 E N 0.029 120.184 120.200 -0.074 0.000 2.416 17 E HA 0.432 4.782 4.350 0.001 0.000 0.254 17 E C 0.693 177.230 176.600 -0.106 0.000 1.241 17 E CA -0.724 55.627 56.400 -0.081 0.000 0.969 17 E CB 0.323 29.977 29.700 -0.077 0.000 0.999 17 E HN 0.367 nan 8.360 nan 0.000 0.481 18 R N 0.987 121.420 120.500 -0.112 0.000 2.407 18 R HA 0.439 4.780 4.340 0.001 0.000 0.303 18 R C -1.472 174.724 176.300 -0.174 0.000 0.981 18 R CA -0.529 55.488 56.100 -0.138 0.000 0.905 18 R CB 1.492 31.724 30.300 -0.114 0.000 1.099 18 R HN 0.284 nan 8.270 nan 0.000 0.459 19 V N 2.649 122.421 119.914 -0.237 0.000 2.823 19 V HA 0.567 4.688 4.120 0.001 0.000 0.312 19 V C -1.268 174.573 176.094 -0.422 0.000 1.072 19 V CA -0.365 61.724 62.300 -0.351 0.000 0.937 19 V CB 2.607 34.155 31.823 -0.458 0.000 1.013 19 V HN 0.892 nan 8.190 nan 0.000 0.430 20 S N 5.496 120.917 115.700 -0.464 0.000 2.647 20 S HA 0.691 5.161 4.470 0.001 0.000 0.300 20 S C -1.167 173.199 174.600 -0.390 0.000 1.129 20 S CA -0.270 57.718 58.200 -0.353 0.000 1.029 20 S CB 1.087 64.187 63.200 -0.166 0.000 1.007 20 S HN 0.506 nan 8.310 nan 0.000 0.484 21 F N 2.083 121.940 119.950 -0.155 0.000 2.421 21 F HA 0.621 5.149 4.527 0.001 0.000 0.337 21 F C 0.957 176.821 175.800 0.106 0.000 1.105 21 F CA -0.743 57.232 58.000 -0.041 0.000 1.049 21 F CB 1.396 40.352 39.000 -0.074 0.000 1.139 21 F HN 0.480 nan 8.300 nan 0.000 0.479 22 S N 1.883 117.800 115.700 0.361 0.000 2.503 22 S HA 0.689 5.160 4.470 0.001 0.000 0.301 22 S C -1.111 173.723 174.600 0.391 0.000 1.087 22 S CA -0.743 57.672 58.200 0.359 0.000 1.042 22 S CB 1.593 64.913 63.200 0.200 0.000 1.043 22 S HN 0.919 nan 8.310 nan 0.000 0.489 23 c N 4.204 123.047 118.600 0.406 0.000 2.397 23 c HA 0.757 5.328 4.570 0.001 0.000 0.325 23 c C -0.386 173.861 174.090 0.261 0.000 1.201 23 c CA -0.502 55.977 56.329 0.250 0.000 1.377 23 c CB 0.402 42.944 42.510 0.053 0.000 2.038 23 c HN 1.133 nan 8.230 nan 0.000 0.457 24 R N 4.639 125.241 120.500 0.169 0.000 2.387 24 R HA 0.729 5.069 4.340 0.001 0.000 0.314 24 R C -0.271 176.101 176.300 0.119 0.000 0.958 24 R CA -0.155 56.038 56.100 0.155 0.000 0.846 24 R CB 1.466 31.825 30.300 0.100 0.000 1.147 24 R HN 0.914 nan 8.270 nan 0.000 0.447 25 A N 2.222 125.133 122.820 0.152 0.000 2.316 25 A HA 0.226 4.547 4.320 0.001 0.000 0.284 25 A C 0.934 178.556 177.584 0.064 0.000 1.115 25 A CA -0.268 51.827 52.037 0.098 0.000 0.812 25 A CB 0.967 20.054 19.000 0.146 0.000 1.064 25 A HN 0.970 nan 8.150 nan 0.000 0.489 26 S N 0.585 116.308 115.700 0.038 0.000 2.555 26 S HA 0.067 4.537 4.470 0.001 0.000 0.230 26 S C 0.464 175.083 174.600 0.032 0.000 0.978 26 S CA 0.867 59.085 58.200 0.030 0.000 0.934 26 S CB -0.580 62.632 63.200 0.020 0.000 0.766 26 S HN 0.905 nan 8.310 nan 0.000 0.533 27 Q N -0.586 119.238 119.800 0.040 0.000 2.578 27 Q HA 0.527 4.868 4.340 0.001 0.000 0.284 27 Q C -1.087 174.947 176.000 0.057 0.000 0.960 27 Q CA -0.846 54.981 55.803 0.040 0.000 0.809 27 Q CB 0.898 29.655 28.738 0.033 0.000 1.462 27 Q HN -0.029 nan 8.270 nan 0.000 0.392 28 S N 0.920 116.650 115.700 0.051 0.000 2.544 28 S HA 0.168 4.639 4.470 0.001 0.000 0.290 28 S C 0.537 175.185 174.600 0.081 0.000 1.276 28 S CA -0.087 58.152 58.200 0.064 0.000 1.075 28 S CB -0.271 62.954 63.200 0.043 0.000 0.849 28 S HN 0.590 nan 8.310 nan 0.000 0.494 29 I N 2.637 123.285 120.570 0.129 0.000 3.966 29 I HA 0.494 4.664 4.170 0.001 0.000 0.324 29 I C 1.090 177.290 176.117 0.138 0.000 1.517 29 I CA -0.314 61.048 61.300 0.103 0.000 1.117 29 I CB -0.383 37.643 38.000 0.043 0.000 1.190 29 I HN 0.828 nan 8.210 nan 0.000 0.466 30 G N 3.106 112.001 108.800 0.160 0.000 2.620 30 G HA2 -0.409 3.551 3.960 0.001 0.000 0.315 30 G HA3 -0.409 3.551 3.960 0.001 0.000 0.315 30 G C 0.700 175.764 174.900 0.273 0.000 1.179 30 G CA 1.248 46.444 45.100 0.159 0.000 0.971 30 G HN 0.732 nan 8.290 nan 0.000 0.544 31 T N -2.694 111.998 114.554 0.230 0.000 3.275 31 T HA 0.422 4.773 4.350 0.001 0.000 0.298 31 T C 0.103 174.844 174.700 0.068 0.000 0.988 31 T CA 0.860 63.131 62.100 0.285 0.000 0.936 31 T CB 0.642 69.671 68.868 0.268 0.000 1.159 31 T HN 0.322 nan 8.240 nan 0.000 0.519 32 D N 1.878 122.239 120.400 -0.065 0.000 2.977 32 D HA 0.298 4.938 4.640 0.001 0.000 0.241 32 D C -0.210 175.595 176.300 -0.825 0.000 1.206 32 D CA 0.008 53.810 54.000 -0.330 0.000 0.902 32 D CB -0.066 40.629 40.800 -0.176 0.000 1.131 32 D HN 0.512 nan 8.370 nan 0.000 0.447 33 I N 0.603 120.600 120.570 -0.955 0.000 2.530 33 I HA 0.196 4.367 4.170 0.001 0.000 0.297 33 I C -0.737 174.745 176.117 -1.058 0.000 1.011 33 I CA -0.639 59.971 61.300 -1.149 0.000 1.107 33 I CB 1.375 38.439 38.000 -1.560 0.000 1.285 33 I HN 0.018 nan 8.210 nan 0.000 0.436 34 H N 4.498 123.225 119.070 -0.571 0.000 2.717 34 H HA 0.300 4.856 4.556 0.001 0.000 0.366 34 H C -1.759 173.286 175.328 -0.471 0.000 1.132 34 H CA -0.657 55.124 56.048 -0.446 0.000 1.180 34 H CB 1.172 30.675 29.762 -0.431 0.000 1.678 34 H HN 0.540 nan 8.280 nan 0.000 0.537 35 W N 1.676 122.839 121.300 -0.228 0.000 2.520 35 W HA 0.455 5.116 4.660 0.001 0.000 0.323 35 W C -0.789 175.470 176.519 -0.433 0.000 1.062 35 W CA -0.468 56.773 57.345 -0.173 0.000 1.215 35 W CB 0.987 30.405 29.460 -0.070 0.000 1.340 35 W HN 0.397 nan 8.180 nan 0.000 0.516 36 Y N 1.110 121.588 120.300 0.296 0.000 2.462 36 Y HA 0.355 4.906 4.550 0.001 0.000 0.346 36 Y C -0.016 175.915 175.900 0.052 0.000 0.976 36 Y CA -1.416 56.762 58.100 0.130 0.000 1.044 36 Y CB 1.979 40.492 38.460 0.089 0.000 1.230 36 Y HN 0.303 nan 8.280 nan 0.000 0.455 37 Q N 2.526 122.346 119.800 0.032 0.000 2.309 37 Q HA 0.450 4.791 4.340 0.001 0.000 0.264 37 Q C -1.519 174.402 176.000 -0.132 0.000 1.008 37 Q CA -0.899 54.752 55.803 -0.254 0.000 0.853 37 Q CB 2.042 30.568 28.738 -0.353 0.000 1.314 37 Q HN 0.831 nan 8.270 nan 0.000 0.448 38 Q N 3.721 123.416 119.800 -0.175 0.000 2.350 38 Q HA 0.336 4.676 4.340 0.001 0.000 0.255 38 Q C -1.389 174.558 176.000 -0.087 0.000 0.951 38 Q CA -0.420 55.337 55.803 -0.077 0.000 0.751 38 Q CB 1.327 30.070 28.738 0.008 0.000 1.296 38 Q HN 0.626 nan 8.270 nan 0.000 0.453 39 R N 1.193 121.648 120.500 -0.074 0.000 2.528 39 R HA 0.323 4.664 4.340 0.001 0.000 0.271 39 R C -0.213 176.071 176.300 -0.027 0.000 1.056 39 R CA -0.524 55.547 56.100 -0.049 0.000 1.117 39 R CB 0.787 31.064 30.300 -0.038 0.000 1.085 39 R HN 0.517 nan 8.270 nan 0.000 0.530 40 T N 4.011 118.557 114.554 -0.013 0.000 2.709 40 T HA -0.090 4.261 4.350 0.001 0.000 0.269 40 T C 0.447 175.140 174.700 -0.012 0.000 1.008 40 T CA 0.701 62.799 62.100 -0.004 0.000 1.194 40 T CB -0.344 68.525 68.868 0.002 0.000 0.986 40 T HN 0.673 nan 8.240 nan 0.000 0.508 41 N N -0.042 118.650 118.700 -0.013 0.000 2.878 41 N HA -0.134 4.607 4.740 0.001 0.000 0.247 41 N C 0.459 175.951 175.510 -0.029 0.000 1.021 41 N CA 1.358 54.396 53.050 -0.020 0.000 0.873 41 N CB -1.476 37.002 38.487 -0.015 0.000 1.128 41 N HN 0.785 nan 8.380 nan 0.000 0.571 42 G N -0.598 108.181 108.800 -0.034 0.000 2.613 42 G HA2 0.675 4.635 3.960 0.001 0.000 0.303 42 G HA3 0.675 4.635 3.960 0.001 0.000 0.303 42 G C 0.022 174.889 174.900 -0.055 0.000 1.312 42 G CA 0.267 45.343 45.100 -0.041 0.000 1.036 42 G HN 0.260 nan 8.290 nan 0.000 0.513 43 S N -0.416 115.249 115.700 -0.058 0.000 2.690 43 S HA 0.686 5.156 4.470 0.001 0.000 0.291 43 S C -2.802 171.751 174.600 -0.079 0.000 1.138 43 S CA -1.230 56.923 58.200 -0.079 0.000 1.013 43 S CB 1.714 64.874 63.200 -0.067 0.000 1.053 43 S HN 0.341 nan 8.310 nan 0.000 0.539 44 P HA 0.340 nan 4.420 nan 0.000 0.270 44 P C -0.770 176.549 177.300 0.031 0.000 1.223 44 P CA -0.298 62.759 63.100 -0.071 0.000 0.785 44 P CB 0.355 31.923 31.700 -0.221 0.000 0.923 45 R N 2.167 122.728 120.500 0.102 0.000 2.502 45 R HA 0.371 4.712 4.340 0.001 0.000 0.298 45 R C -1.150 175.187 176.300 0.061 0.000 1.018 45 R CA -0.947 55.194 56.100 0.069 0.000 0.899 45 R CB 0.444 30.728 30.300 -0.026 0.000 1.181 45 R HN 0.296 nan 8.270 nan 0.000 0.444 46 L N 5.392 126.633 121.223 0.029 0.000 2.628 46 L HA -0.000 4.340 4.340 0.001 0.000 0.274 46 L C -0.100 176.644 176.870 -0.210 0.000 1.209 46 L CA 0.928 55.623 54.840 -0.241 0.000 0.930 46 L CB 0.465 42.410 42.059 -0.190 0.000 1.183 46 L HN 0.881 nan 8.230 nan 0.000 0.492 47 L N 5.244 126.321 121.223 -0.245 0.000 2.349 47 L HA 0.291 4.631 4.340 0.001 0.000 0.200 47 L C -0.059 176.734 176.870 -0.129 0.000 1.064 47 L CA 0.071 54.770 54.840 -0.235 0.000 0.821 47 L CB 0.220 42.116 42.059 -0.272 0.000 1.027 47 L HN 0.452 nan 8.230 nan 0.000 0.476 48 I N 0.430 120.972 120.570 -0.046 0.000 2.722 48 I HA 0.258 4.428 4.170 0.001 0.000 0.295 48 I C -0.739 175.412 176.117 0.058 0.000 1.161 48 I CA -0.531 60.801 61.300 0.053 0.000 1.032 48 I CB 2.015 40.098 38.000 0.138 0.000 1.244 48 I HN 0.127 nan 8.210 nan 0.000 0.421 49 K N 3.905 124.356 120.400 0.084 0.000 2.328 49 K HA 0.554 4.874 4.320 0.001 0.000 0.246 49 K C -0.945 175.819 176.600 0.272 0.000 0.955 49 K CA -0.563 55.778 56.287 0.091 0.000 0.817 49 K CB 1.683 34.156 32.500 -0.044 0.000 1.208 49 K HN 0.447 nan 8.250 nan 0.000 0.432 50 Y N 0.996 121.524 120.300 0.381 0.000 3.491 50 Y HA -0.372 4.178 4.550 0.001 0.000 0.215 50 Y C 1.026 176.994 175.900 0.114 0.000 1.219 50 Y CA 1.117 59.309 58.100 0.154 0.000 1.485 50 Y CB -2.192 36.347 38.460 0.131 0.000 1.450 50 Y HN 1.077 nan 8.280 nan 0.000 0.603 51 A N -1.986 120.942 122.820 0.180 0.000 2.624 51 A HA -0.420 3.901 4.320 0.001 0.000 0.235 51 A C 1.781 179.541 177.584 0.294 0.000 0.588 51 A CA 2.936 55.146 52.037 0.289 0.000 1.172 51 A CB -2.191 17.033 19.000 0.373 0.000 1.370 51 A HN 1.429 nan 8.150 nan 0.000 0.695 52 S N -1.112 114.730 115.700 0.237 0.000 2.727 52 S HA 0.297 4.768 4.470 0.001 0.000 0.249 52 S C 0.269 174.956 174.600 0.145 0.000 1.079 52 S CA 0.657 58.961 58.200 0.174 0.000 0.912 52 S CB -0.134 63.152 63.200 0.143 0.000 0.861 52 S HN 0.660 nan 8.310 nan 0.000 0.484 53 E N 3.084 123.383 120.200 0.164 0.000 2.652 53 E HA 0.151 4.501 4.350 0.001 0.000 0.255 53 E C -0.207 176.458 176.600 0.108 0.000 0.952 53 E CA 0.080 56.560 56.400 0.132 0.000 0.947 53 E CB 0.406 30.206 29.700 0.167 0.000 0.912 53 E HN 0.428 nan 8.360 nan 0.000 0.489 54 S N 2.813 118.560 115.700 0.078 0.000 2.633 54 S HA 0.345 4.816 4.470 0.001 0.000 0.257 54 S C 0.344 174.970 174.600 0.043 0.000 1.265 54 S CA -0.430 57.806 58.200 0.061 0.000 0.980 54 S CB 0.613 63.846 63.200 0.055 0.000 1.017 54 S HN 0.326 nan 8.310 nan 0.000 0.577 55 I N 0.972 121.558 120.570 0.026 0.000 2.722 55 I HA 0.251 4.422 4.170 0.001 0.000 0.295 55 I C 0.081 176.204 176.117 0.010 0.000 1.161 55 I CA -0.561 60.743 61.300 0.007 0.000 1.032 55 I CB 1.835 39.819 38.000 -0.026 0.000 1.244 55 I HN 0.756 nan 8.210 nan 0.000 0.421 56 S N 2.489 118.194 115.700 0.009 0.000 2.549 56 S HA 0.555 5.026 4.470 0.001 0.000 0.279 56 S C 0.945 175.550 174.600 0.007 0.000 1.321 56 S CA 0.544 58.752 58.200 0.012 0.000 1.054 56 S CB 1.225 64.432 63.200 0.011 0.000 0.899 56 S HN 1.524 nan 8.310 nan 0.000 0.497 57 G N 1.891 110.701 108.800 0.015 0.000 2.176 57 G HA2 -0.160 3.800 3.960 0.001 0.000 0.232 57 G HA3 -0.160 3.800 3.960 0.001 0.000 0.232 57 G C -0.154 174.758 174.900 0.020 0.000 0.986 57 G CA 0.004 45.112 45.100 0.014 0.000 0.643 57 G HN 0.702 nan 8.290 nan 0.000 0.522 58 I N 1.424 122.012 120.570 0.030 0.000 2.406 58 I HA 0.372 4.543 4.170 0.001 0.000 0.290 58 I C -1.867 174.337 176.117 0.145 0.000 0.999 58 I CA -2.948 58.384 61.300 0.054 0.000 1.124 58 I CB 0.913 38.902 38.000 -0.017 0.000 1.289 58 I HN -0.170 nan 8.210 nan 0.000 0.441 59 P HA -0.027 nan 4.420 nan 0.000 0.264 59 P C 0.825 178.246 177.300 0.202 0.000 1.173 59 P CA 0.268 63.498 63.100 0.216 0.000 0.761 59 P CB 0.449 32.302 31.700 0.256 0.000 0.794 60 S N 1.983 117.740 115.700 0.095 0.000 2.660 60 S HA -0.051 4.420 4.470 0.001 0.000 0.223 60 S C 1.603 176.214 174.600 0.018 0.000 0.963 60 S CA 0.060 58.298 58.200 0.063 0.000 0.932 60 S CB -0.449 62.770 63.200 0.033 0.000 0.775 60 S HN 0.420 nan 8.310 nan 0.000 0.531 61 R N -0.042 120.441 120.500 -0.028 0.000 2.148 61 R HA 0.155 4.496 4.340 0.001 0.000 0.223 61 R C -0.591 175.544 176.300 -0.276 0.000 1.088 61 R CA 0.515 56.496 56.100 -0.198 0.000 0.985 61 R CB -0.013 30.086 30.300 -0.334 0.000 0.880 61 R HN 0.427 nan 8.270 nan 0.000 0.451 62 F N 0.774 120.716 119.950 -0.013 0.000 2.410 62 F HA 0.210 4.737 4.527 0.001 0.000 0.348 62 F C 0.383 176.158 175.800 -0.041 0.000 1.106 62 F CA -0.108 57.873 58.000 -0.031 0.000 1.163 62 F CB 1.665 40.657 39.000 -0.013 0.000 1.129 62 F HN -0.035 nan 8.300 nan 0.000 0.516 63 S N 1.332 117.098 115.700 0.110 0.000 2.579 63 S HA 0.927 5.398 4.470 0.001 0.000 0.272 63 S C -0.720 173.877 174.600 -0.005 0.000 1.141 63 S CA -0.763 57.467 58.200 0.050 0.000 0.843 63 S CB 1.700 64.912 63.200 0.020 0.000 1.122 63 S HN 0.908 nan 8.310 nan 0.000 0.468 64 G N 0.071 108.890 108.800 0.032 0.000 2.569 64 G HA2 0.760 4.720 3.960 0.001 0.000 0.300 64 G HA3 0.760 4.720 3.960 0.001 0.000 0.300 64 G C -1.189 173.780 174.900 0.114 0.000 1.269 64 G CA -0.873 44.261 45.100 0.057 0.000 0.959 64 G HN 1.049 nan 8.290 nan 0.000 0.478 65 S N -1.732 114.073 115.700 0.175 0.000 2.588 65 S HA 0.921 5.391 4.470 0.001 0.000 0.269 65 S C -0.070 174.641 174.600 0.184 0.000 1.157 65 S CA 0.061 58.347 58.200 0.144 0.000 0.824 65 S CB 1.679 64.923 63.200 0.073 0.000 1.126 65 S HN 2.398 nan 8.310 nan 0.000 0.464 66 G N 0.795 109.636 108.800 0.068 0.000 2.570 66 G HA2 0.391 4.351 3.960 0.001 0.000 0.686 66 G HA3 0.391 4.351 3.960 0.001 0.000 0.686 66 G C -0.826 173.954 174.900 -0.201 0.000 1.257 66 G CA -0.306 44.715 45.100 -0.130 0.000 0.846 66 G HN 1.894 nan 8.290 nan 0.000 0.627 67 S N -0.749 114.661 115.700 -0.483 0.000 2.543 67 S HA 0.957 5.427 4.470 0.001 0.000 0.274 67 S C 0.835 175.217 174.600 -0.363 0.000 1.149 67 S CA 0.717 58.740 58.200 -0.295 0.000 0.866 67 S CB 1.427 64.601 63.200 -0.044 0.000 1.111 67 S HN 3.099 nan 8.310 nan 0.000 0.457 68 G N 1.841 110.572 108.800 -0.115 0.000 4.315 68 G HA2 -0.269 3.692 3.960 0.001 0.000 0.280 68 G HA3 -0.269 3.692 3.960 0.001 0.000 0.280 68 G C 0.766 175.681 174.900 0.025 0.000 1.649 68 G CA 1.036 46.114 45.100 -0.036 0.000 1.108 68 G HN 2.234 nan 8.290 nan 0.000 0.667 69 T N -2.616 111.868 114.554 -0.117 0.000 3.041 69 T HA 0.416 4.767 4.350 0.001 0.000 0.276 69 T C -0.128 174.540 174.700 -0.053 0.000 0.948 69 T CA 0.938 63.054 62.100 0.027 0.000 0.885 69 T CB 0.927 69.812 68.868 0.028 0.000 1.175 69 T HN 0.455 nan 8.240 nan 0.000 0.529 70 D N 0.994 121.162 120.400 -0.388 0.000 2.481 70 D HA 0.516 5.157 4.640 0.001 0.000 0.246 70 D C -1.522 174.474 176.300 -0.508 0.000 1.109 70 D CA -0.241 53.605 54.000 -0.257 0.000 0.845 70 D CB 1.500 42.214 40.800 -0.143 0.000 1.160 70 D HN 0.210 nan 8.370 nan 0.000 0.534 71 F N 0.360 120.388 119.950 0.130 0.000 2.551 71 F HA 0.395 4.923 4.527 0.001 0.000 0.316 71 F C 0.522 176.520 175.800 0.330 0.000 1.089 71 F CA -0.599 57.534 58.000 0.221 0.000 0.915 71 F CB 2.314 41.458 39.000 0.240 0.000 1.186 71 F HN -0.101 nan 8.300 nan 0.000 0.456 72 T N 3.539 118.364 114.554 0.452 0.000 2.881 72 T HA 0.514 4.865 4.350 0.001 0.000 0.290 72 T C -1.459 173.265 174.700 0.041 0.000 1.000 72 T CA -0.464 61.797 62.100 0.267 0.000 0.978 72 T CB 1.612 70.547 68.868 0.111 0.000 0.997 72 T HN 0.429 nan 8.240 nan 0.000 0.443 73 L N 2.845 123.860 121.223 -0.347 0.000 2.295 73 L HA 0.783 5.124 4.340 0.001 0.000 0.285 73 L C -0.265 176.472 176.870 -0.222 0.000 1.035 73 L CA 0.239 54.635 54.840 -0.740 0.000 0.806 73 L CB 1.419 42.365 42.059 -1.855 0.000 1.214 73 L HN 0.579 nan 8.230 nan 0.000 0.426 74 S N 4.751 120.367 115.700 -0.140 0.000 2.607 74 S HA 0.781 5.252 4.470 0.001 0.000 0.303 74 S C -0.787 173.745 174.600 -0.114 0.000 1.086 74 S CA -0.498 57.641 58.200 -0.102 0.000 0.995 74 S CB 1.379 64.521 63.200 -0.096 0.000 1.084 74 S HN 0.532 nan 8.310 nan 0.000 0.507 75 I N 2.579 123.031 120.570 -0.197 0.000 2.512 75 I HA 0.335 4.506 4.170 0.001 0.000 0.287 75 I C -1.069 174.894 176.117 -0.257 0.000 1.069 75 I CA -0.647 60.450 61.300 -0.339 0.000 1.056 75 I CB 2.053 39.826 38.000 -0.378 0.000 1.229 75 I HN 0.400 nan 8.210 nan 0.000 0.429 76 N N 3.754 122.311 118.700 -0.240 0.000 2.439 76 N HA 0.325 5.065 4.740 0.001 0.000 0.249 76 N C -0.315 175.099 175.510 -0.160 0.000 1.003 76 N CA 0.409 53.360 53.050 -0.165 0.000 0.942 76 N CB 1.012 39.426 38.487 -0.122 0.000 1.115 76 N HN 0.611 nan 8.380 nan 0.000 0.505 77 S N 1.310 116.929 115.700 -0.136 0.000 3.823 77 S HA -0.133 4.338 4.470 0.001 0.000 0.560 77 S C -0.039 174.484 174.600 -0.129 0.000 0.724 77 S CA -0.270 57.862 58.200 -0.113 0.000 1.394 77 S CB -1.469 61.675 63.200 -0.092 0.000 0.856 77 S HN 0.260 nan 8.310 nan 0.000 0.768 78 V N 3.785 123.624 119.914 -0.125 0.000 3.566 78 V HA 0.533 4.653 4.120 0.001 0.000 0.301 78 V C 0.735 176.787 176.094 -0.071 0.000 1.105 78 V CA 1.082 63.317 62.300 -0.108 0.000 1.142 78 V CB 0.842 32.613 31.823 -0.087 0.000 1.107 78 V HN 0.985 nan 8.190 nan 0.000 0.481 79 E N -0.860 119.318 120.200 -0.038 0.000 2.389 79 E HA 0.266 4.617 4.350 0.001 0.000 0.281 79 E C 0.156 176.755 176.600 -0.002 0.000 1.072 79 E CA -0.176 56.208 56.400 -0.028 0.000 0.845 79 E CB 0.837 30.519 29.700 -0.030 0.000 1.239 79 E HN 0.222 nan 8.360 nan 0.000 0.434 80 S N 0.937 116.625 115.700 -0.020 0.000 2.429 80 S HA -0.392 4.079 4.470 0.001 0.000 0.251 80 S C 1.525 176.131 174.600 0.009 0.000 1.104 80 S CA 2.457 60.644 58.200 -0.022 0.000 1.130 80 S CB -0.695 62.478 63.200 -0.045 0.000 1.000 80 S HN 0.777 nan 8.310 nan 0.000 0.449 81 E N 0.975 121.189 120.200 0.024 0.000 2.333 81 E HA -0.160 4.191 4.350 0.001 0.000 0.198 81 E C 0.708 177.372 176.600 0.107 0.000 1.007 81 E CA 1.274 57.703 56.400 0.050 0.000 0.845 81 E CB -0.175 29.557 29.700 0.052 0.000 0.766 81 E HN 0.386 nan 8.360 nan 0.000 0.507 82 D N 0.783 121.266 120.400 0.138 0.000 2.340 82 D HA 0.096 4.736 4.640 0.001 0.000 0.220 82 D C 0.288 176.761 176.300 0.289 0.000 1.039 82 D CA 0.168 54.326 54.000 0.264 0.000 0.866 82 D CB 0.110 41.049 40.800 0.230 0.000 0.913 82 D HN 0.306 nan 8.370 nan 0.000 0.523 83 I N 1.490 122.159 120.570 0.165 0.000 2.578 83 I HA 0.184 4.354 4.170 0.001 0.000 0.286 83 I C 0.695 176.884 176.117 0.120 0.000 1.126 83 I CA 0.082 61.474 61.300 0.152 0.000 1.380 83 I CB 0.317 38.353 38.000 0.061 0.000 1.408 83 I HN -0.105 nan 8.210 nan 0.000 0.532 84 A N 5.924 128.840 122.820 0.160 0.000 2.809 84 A HA 0.511 4.832 4.320 0.001 0.000 0.310 84 A C -1.343 176.229 177.584 -0.020 0.000 1.138 84 A CA -0.835 51.193 52.037 -0.014 0.000 0.610 84 A CB 1.021 19.894 19.000 -0.212 0.000 1.432 84 A HN 0.628 nan 8.150 nan 0.000 0.597 85 N N -0.327 118.264 118.700 -0.182 0.000 2.392 85 N HA 0.596 5.336 4.740 0.001 0.000 0.283 85 N C -2.016 173.271 175.510 -0.373 0.000 1.003 85 N CA -0.104 52.853 53.050 -0.154 0.000 0.892 85 N CB 1.285 39.731 38.487 -0.068 0.000 1.193 85 N HN 0.476 nan 8.380 nan 0.000 0.487 86 Y N 1.830 121.970 120.300 -0.266 0.000 2.360 86 Y HA 0.398 4.948 4.550 0.001 0.000 0.337 86 Y C -0.659 175.101 175.900 -0.234 0.000 1.039 86 Y CA -0.450 57.524 58.100 -0.210 0.000 1.109 86 Y CB 0.824 38.953 38.460 -0.552 0.000 1.201 86 Y HN 0.423 nan 8.280 nan 0.000 0.458 87 Y N 1.147 121.604 120.300 0.262 0.000 2.536 87 Y HA 0.612 5.163 4.550 0.001 0.000 0.347 87 Y C -0.160 175.797 175.900 0.094 0.000 1.000 87 Y CA -1.412 56.791 58.100 0.173 0.000 1.051 87 Y CB 1.637 40.151 38.460 0.090 0.000 1.259 87 Y HN 0.726 nan 8.280 nan 0.000 0.468 88 c N 1.328 119.901 118.600 -0.046 0.000 2.493 88 c HA 0.836 5.406 4.570 0.001 0.000 0.326 88 c C -0.886 173.108 174.090 -0.161 0.000 1.200 88 c CA -0.700 55.300 56.329 -0.547 0.000 1.739 88 c CB 1.482 43.316 42.510 -1.127 0.000 2.300 88 c HN 0.847 nan 8.230 nan 0.000 0.500 89 Q N 1.924 121.565 119.800 -0.264 0.000 2.315 89 Q HA 0.519 4.860 4.340 0.001 0.000 0.273 89 Q C -1.612 174.080 176.000 -0.513 0.000 1.053 89 Q CA 0.006 55.597 55.803 -0.353 0.000 0.817 89 Q CB 2.453 31.052 28.738 -0.230 0.000 1.326 89 Q HN 1.009 nan 8.270 nan 0.000 0.423 90 Q N 0.750 120.224 119.800 -0.543 0.000 2.306 90 Q HA 0.614 4.954 4.340 0.001 0.000 0.265 90 Q C -0.622 175.025 176.000 -0.589 0.000 1.022 90 Q CA -0.538 54.920 55.803 -0.574 0.000 0.853 90 Q CB 1.910 30.392 28.738 -0.428 0.000 1.327 90 Q HN 0.515 nan 8.270 nan 0.000 0.449 91 S N 0.341 115.677 115.700 -0.606 0.000 2.809 91 S HA 0.199 4.670 4.470 0.001 0.000 0.248 91 S C 0.232 174.762 174.600 -0.117 0.000 1.071 91 S CA -0.183 57.646 58.200 -0.617 0.000 1.059 91 S CB -0.310 62.378 63.200 -0.853 0.000 0.923 91 S HN 0.688 nan 8.310 nan 0.000 0.516 92 N N 2.094 120.744 118.700 -0.084 0.000 2.132 92 N HA 0.102 4.843 4.740 0.001 0.000 0.187 92 N C 0.436 176.009 175.510 0.105 0.000 1.038 92 N CA 0.938 53.999 53.050 0.018 0.000 0.846 92 N CB 0.213 38.696 38.487 -0.007 0.000 1.012 92 N HN 0.393 nan 8.380 nan 0.000 0.429 93 R N -1.346 119.222 120.500 0.112 0.000 2.803 93 R HA 0.252 4.593 4.340 0.001 0.000 0.276 93 R C -1.525 174.905 176.300 0.216 0.000 0.978 93 R CA -0.891 55.305 56.100 0.160 0.000 0.939 93 R CB 1.292 31.655 30.300 0.106 0.000 1.179 93 R HN 0.174 nan 8.270 nan 0.000 0.472 94 W N 4.922 126.258 121.300 0.061 0.000 2.202 94 W HA 0.303 4.963 4.660 0.001 0.000 0.332 94 W C -1.848 174.663 176.519 -0.014 0.000 1.263 94 W CA -1.005 56.337 57.345 -0.005 0.000 1.223 94 W CB 0.735 30.153 29.460 -0.070 0.000 1.128 94 W HN 0.359 nan 8.180 nan 0.000 0.573 95 P HA 0.271 nan 4.420 nan 0.000 0.290 95 P C -0.782 176.139 177.300 -0.631 0.000 1.275 95 P CA -0.385 61.704 63.100 -1.685 0.000 0.841 95 P CB 0.856 31.220 31.700 -2.226 0.000 1.042 96 F N 0.914 120.494 119.950 -0.617 0.000 2.650 96 F HA 0.045 4.572 4.527 0.001 0.000 0.355 96 F C 1.540 177.041 175.800 -0.498 0.000 1.163 96 F CA 0.313 58.038 58.000 -0.459 0.000 1.374 96 F CB 0.296 39.047 39.000 -0.415 0.000 1.065 96 F HN 0.363 nan 8.300 nan 0.000 0.616 97 T N -0.595 113.764 114.554 -0.326 0.000 2.883 97 T HA 0.667 5.017 4.350 0.001 0.000 0.296 97 T C -1.079 173.308 174.700 -0.522 0.000 1.117 97 T CA -0.917 60.977 62.100 -0.344 0.000 1.006 97 T CB 2.021 70.777 68.868 -0.187 0.000 1.191 97 T HN 0.254 nan 8.240 nan 0.000 0.508 98 F N -0.099 119.795 119.950 -0.093 0.000 2.556 98 F HA 0.738 5.265 4.527 0.001 0.000 0.327 98 F C 1.063 176.849 175.800 -0.023 0.000 1.059 98 F CA -0.579 57.375 58.000 -0.077 0.000 0.953 98 F CB 1.889 40.827 39.000 -0.104 0.000 1.227 98 F HN 1.029 nan 8.300 nan 0.000 0.478 99 G N -0.077 108.886 108.800 0.273 0.000 2.507 99 G HA2 0.374 4.335 3.960 0.001 0.000 0.271 99 G HA3 0.374 4.335 3.960 0.001 0.000 0.271 99 G C 0.483 175.523 174.900 0.234 0.000 1.189 99 G CA -0.277 44.920 45.100 0.162 0.000 0.859 99 G HN 0.708 nan 8.290 nan 0.000 0.542 100 S N -0.237 115.543 115.700 0.133 0.000 2.419 100 S HA 0.294 4.765 4.470 0.001 0.000 0.233 100 S C 1.316 175.958 174.600 0.069 0.000 1.016 100 S CA 0.597 58.870 58.200 0.121 0.000 0.974 100 S CB -0.494 62.750 63.200 0.074 0.000 0.786 100 S HN 2.224 nan 8.310 nan 0.000 0.492 101 G N -0.600 108.151 108.800 -0.082 0.000 2.576 101 G HA2 0.225 4.186 3.960 0.001 0.000 0.686 101 G HA3 0.225 4.186 3.960 0.001 0.000 0.686 101 G C -0.874 173.927 174.900 -0.165 0.000 1.242 101 G CA -0.644 44.187 45.100 -0.449 0.000 0.819 101 G HN 0.319 nan 8.290 nan 0.000 0.655 102 T N 1.323 115.797 114.554 -0.134 0.000 3.050 102 T HA 0.486 4.836 4.350 0.001 0.000 0.310 102 T C -0.222 174.594 174.700 0.193 0.000 0.978 102 T CA -0.627 61.541 62.100 0.113 0.000 1.013 102 T CB 1.567 70.624 68.868 0.315 0.000 1.000 102 T HN 0.728 nan 8.240 nan 0.000 0.447 103 K N 3.455 123.957 120.400 0.170 0.000 2.312 103 K HA 0.492 4.813 4.320 0.001 0.000 0.287 103 K C -0.426 176.348 176.600 0.291 0.000 1.062 103 K CA -0.940 55.469 56.287 0.203 0.000 0.934 103 K CB 0.201 32.777 32.500 0.127 0.000 1.027 103 K HN 0.415 nan 8.250 nan 0.000 0.478 104 L N 3.015 124.479 121.223 0.401 0.000 2.418 104 L HA 0.444 4.784 4.340 0.001 0.000 0.265 104 L C -0.653 176.348 176.870 0.218 0.000 1.143 104 L CA 0.470 55.525 54.840 0.359 0.000 0.809 104 L CB 0.788 43.141 42.059 0.491 0.000 1.124 104 L HN 0.844 nan 8.230 nan 0.000 0.456 105 E N 4.014 124.303 120.200 0.149 0.000 2.313 105 E HA 0.325 4.675 4.350 0.001 0.000 0.280 105 E C -1.628 175.034 176.600 0.103 0.000 0.898 105 E CA -0.703 55.780 56.400 0.139 0.000 0.803 105 E CB 0.948 30.741 29.700 0.155 0.000 1.286 105 E HN 0.476 nan 8.360 nan 0.000 0.401 106 I N 3.347 123.967 120.570 0.082 0.000 2.472 106 I HA 0.284 4.454 4.170 0.001 0.000 0.290 106 I C 0.146 176.289 176.117 0.044 0.000 1.016 106 I CA -0.496 60.823 61.300 0.030 0.000 1.348 106 I CB 0.980 38.966 38.000 -0.023 0.000 1.417 106 I HN 0.479 nan 8.210 nan 0.000 0.521 107 K N 6.513 126.925 120.400 0.022 0.000 2.367 107 K HA 0.464 4.784 4.320 0.001 0.000 0.263 107 K C 0.006 176.528 176.600 -0.130 0.000 1.000 107 K CA -0.635 55.681 56.287 0.049 0.000 0.891 107 K CB 1.824 34.408 32.500 0.141 0.000 1.117 107 K HN 0.598 nan 8.250 nan 0.000 0.443 108 R N 0.979 121.196 120.500 -0.472 0.000 2.893 108 R HA 0.711 5.051 4.340 0.001 0.000 0.223 108 R C -0.474 175.691 176.300 -0.225 0.000 1.433 108 R CA -0.966 54.898 56.100 -0.393 0.000 1.063 108 R CB 0.341 30.337 30.300 -0.508 0.000 1.758 108 R HN 0.386 nan 8.270 nan 0.000 0.524 109 A N 0.883 123.637 122.820 -0.109 0.000 2.327 109 A HA 0.215 4.536 4.320 0.001 0.000 0.283 109 A C -0.661 177.021 177.584 0.163 0.000 1.127 109 A CA -0.711 51.353 52.037 0.044 0.000 0.810 109 A CB 0.144 19.161 19.000 0.028 0.000 1.066 109 A HN 0.688 nan 8.150 nan 0.000 0.492 110 D N 1.101 121.665 120.400 0.273 0.000 2.533 110 D HA 0.318 4.959 4.640 0.001 0.000 0.236 110 D C 0.235 176.691 176.300 0.260 0.000 1.137 110 D CA 1.398 55.615 54.000 0.363 0.000 0.867 110 D CB 0.757 41.718 40.800 0.269 0.000 1.170 110 D HN 0.675 nan 8.370 nan 0.000 0.474 111 A N 1.486 124.486 122.820 0.300 0.000 2.386 111 A HA 0.676 4.997 4.320 0.001 0.000 0.311 111 A C -0.368 177.253 177.584 0.062 0.000 1.068 111 A CA -0.698 51.441 52.037 0.169 0.000 0.743 111 A CB 1.663 20.760 19.000 0.162 0.000 1.258 111 A HN 0.549 nan 8.150 nan 0.000 0.429 112 A N 3.214 126.033 122.820 -0.002 0.000 2.316 112 A HA 0.763 5.083 4.320 0.001 0.000 0.284 112 A C -2.314 175.231 177.584 -0.065 0.000 1.115 112 A CA -1.567 50.395 52.037 -0.126 0.000 0.812 112 A CB -0.152 18.828 19.000 -0.034 0.000 1.064 112 A HN 0.630 nan 8.150 nan 0.000 0.489 113 P HA 0.156 nan 4.420 nan 0.000 0.271 113 P C -0.461 176.885 177.300 0.075 0.000 1.218 113 P CA 0.145 63.292 63.100 0.078 0.000 0.780 113 P CB 0.673 32.345 31.700 -0.047 0.000 0.901 114 T N 2.259 116.892 114.554 0.131 0.000 3.029 114 T HA 0.270 4.621 4.350 0.001 0.000 0.346 114 T C 0.224 175.003 174.700 0.132 0.000 1.211 114 T CA -0.336 61.825 62.100 0.101 0.000 1.009 114 T CB -0.153 68.771 68.868 0.093 0.000 1.084 114 T HN 0.079 nan 8.240 nan 0.000 0.536 115 V N 3.142 123.110 119.914 0.091 0.000 2.775 115 V HA 0.534 4.655 4.120 0.001 0.000 0.299 115 V C 0.375 176.524 176.094 0.090 0.000 1.062 115 V CA -0.427 61.929 62.300 0.092 0.000 1.063 115 V CB 1.359 33.193 31.823 0.018 0.000 0.994 115 V HN 0.864 nan 8.190 nan 0.000 0.483 116 S N 4.120 119.897 115.700 0.128 0.000 2.652 116 S HA 0.474 4.944 4.470 0.001 0.000 0.273 116 S C -0.683 173.919 174.600 0.003 0.000 1.172 116 S CA -0.389 57.841 58.200 0.049 0.000 1.009 116 S CB 1.339 64.683 63.200 0.240 0.000 1.094 116 S HN 0.715 nan 8.310 nan 0.000 0.471 117 I N 2.956 123.409 120.570 -0.196 0.000 2.488 117 I HA 0.717 4.888 4.170 0.001 0.000 0.299 117 I C -1.687 174.161 176.117 -0.447 0.000 0.984 117 I CA -0.770 60.452 61.300 -0.129 0.000 1.250 117 I CB 0.657 38.633 38.000 -0.041 0.000 1.389 117 I HN 0.527 nan 8.210 nan 0.000 0.488 118 F N 5.848 125.635 119.950 -0.272 0.000 2.547 118 F HA 0.545 5.072 4.527 0.001 0.000 0.316 118 F C -2.378 173.109 175.800 -0.522 0.000 1.121 118 F CA -2.307 55.477 58.000 -0.361 0.000 0.911 118 F CB 1.417 40.232 39.000 -0.308 0.000 1.179 118 F HN 0.261 nan 8.300 nan 0.000 0.443 119 P HA 0.245 nan 4.420 nan 0.000 0.277 119 P C -2.483 174.648 177.300 -0.281 0.000 1.240 119 P CA -1.162 61.555 63.100 -0.638 0.000 0.798 119 P CB 0.154 31.533 31.700 -0.534 0.000 0.979 120 P HA 0.016 nan 4.420 nan 0.000 0.270 120 P C -0.301 176.910 177.300 -0.148 0.000 1.223 120 P CA 0.041 62.979 63.100 -0.270 0.000 0.785 120 P CB 0.302 31.725 31.700 -0.461 0.000 0.923 121 S N -0.355 115.278 115.700 -0.111 0.000 2.610 121 S HA 0.159 4.630 4.470 0.001 0.000 0.273 121 S C 1.504 176.083 174.600 -0.034 0.000 1.274 121 S CA 0.065 58.231 58.200 -0.056 0.000 1.023 121 S CB 0.597 63.767 63.200 -0.050 0.000 0.962 121 S HN 0.527 nan 8.310 nan 0.000 0.523 122 S N 1.723 117.421 115.700 -0.004 0.000 2.368 122 S HA -0.178 4.292 4.470 0.001 0.000 0.224 122 S C 1.391 175.992 174.600 0.001 0.000 1.029 122 S CA 1.207 59.415 58.200 0.013 0.000 0.988 122 S CB -1.020 62.194 63.200 0.024 0.000 0.838 122 S HN 0.804 nan 8.310 nan 0.000 0.462 123 E N 1.545 121.741 120.200 -0.007 0.000 2.136 123 E HA -0.250 4.101 4.350 0.001 0.000 0.202 123 E C 2.211 178.801 176.600 -0.017 0.000 1.019 123 E CA 1.877 58.271 56.400 -0.010 0.000 0.819 123 E CB -0.375 29.316 29.700 -0.014 0.000 0.739 123 E HN 0.851 nan 8.360 nan 0.000 0.458 124 Q N 0.155 119.937 119.800 -0.030 0.000 2.033 124 Q HA -0.079 4.262 4.340 0.001 0.000 0.196 124 Q C 2.162 178.143 176.000 -0.031 0.000 0.970 124 Q CA 0.829 56.607 55.803 -0.041 0.000 0.828 124 Q CB -0.093 28.602 28.738 -0.071 0.000 0.895 124 Q HN 0.280 nan 8.270 nan 0.000 0.440 125 L N 0.600 121.808 121.223 -0.025 0.000 2.051 125 L HA -0.235 4.106 4.340 0.001 0.000 0.214 125 L C 2.327 179.207 176.870 0.017 0.000 1.076 125 L CA 1.706 56.550 54.840 0.007 0.000 0.758 125 L CB -0.738 41.350 42.059 0.048 0.000 0.890 125 L HN 0.289 nan 8.230 nan 0.000 0.433 126 T N -1.103 113.458 114.554 0.012 0.000 3.052 126 T HA -0.098 4.253 4.350 0.001 0.000 0.270 126 T C 1.382 176.085 174.700 0.006 0.000 1.147 126 T CA 1.305 63.412 62.100 0.012 0.000 1.089 126 T CB -0.281 68.592 68.868 0.008 0.000 0.875 126 T HN 0.535 nan 8.240 nan 0.000 0.541 127 S N -0.512 115.188 115.700 0.000 0.000 2.754 127 S HA 0.510 4.980 4.470 0.001 0.000 0.247 127 S C 1.373 175.972 174.600 -0.003 0.000 1.031 127 S CA -0.074 58.124 58.200 -0.003 0.000 1.014 127 S CB 0.382 63.575 63.200 -0.011 0.000 0.918 127 S HN 0.523 nan 8.310 nan 0.000 0.519 128 G N 0.294 109.098 108.800 0.006 0.000 2.179 128 G HA2 -0.077 3.883 3.960 0.001 0.000 0.257 128 G HA3 -0.077 3.883 3.960 0.001 0.000 0.257 128 G C 0.318 175.219 174.900 0.001 0.000 1.010 128 G CA -0.122 44.985 45.100 0.012 0.000 0.736 128 G HN 1.198 nan 8.290 nan 0.000 0.513 129 G N -1.245 107.543 108.800 -0.019 0.000 2.448 129 G HA2 0.868 4.828 3.960 0.001 0.000 0.324 129 G HA3 0.868 4.828 3.960 0.001 0.000 0.324 129 G C -0.410 174.430 174.900 -0.100 0.000 1.203 129 G CA -0.039 45.031 45.100 -0.050 0.000 0.954 129 G HN 1.631 nan 8.290 nan 0.000 0.480 130 A N 1.109 123.837 122.820 -0.152 0.000 2.569 130 A HA 0.685 5.005 4.320 0.001 0.000 0.282 130 A C -0.284 177.103 177.584 -0.328 0.000 1.165 130 A CA -0.504 51.336 52.037 -0.329 0.000 0.747 130 A CB 1.094 19.851 19.000 -0.405 0.000 1.215 130 A HN 0.655 nan 8.150 nan 0.000 0.431 131 S N 1.504 117.017 115.700 -0.312 0.000 2.520 131 S HA 0.430 4.901 4.470 0.001 0.000 0.324 131 S C -0.178 174.253 174.600 -0.282 0.000 1.069 131 S CA -0.421 57.619 58.200 -0.266 0.000 1.121 131 S CB 1.058 64.142 63.200 -0.193 0.000 0.971 131 S HN 0.567 nan 8.310 nan 0.000 0.463 132 V N 4.608 124.344 119.914 -0.296 0.000 2.385 132 V HA 0.335 4.455 4.120 0.001 0.000 0.269 132 V C 0.240 176.326 176.094 -0.015 0.000 1.043 132 V CA -0.513 61.692 62.300 -0.158 0.000 0.906 132 V CB 0.886 32.673 31.823 -0.059 0.000 0.995 132 V HN 0.598 nan 8.190 nan 0.000 0.467 133 V N 4.061 123.982 119.914 0.012 0.000 2.713 133 V HA 0.538 4.659 4.120 0.001 0.000 0.307 133 V C -0.009 176.153 176.094 0.113 0.000 1.052 133 V CA -0.451 61.845 62.300 -0.007 0.000 0.967 133 V CB 1.930 33.556 31.823 -0.327 0.000 1.019 133 V HN 0.980 nan 8.190 nan 0.000 0.459 134 c N 3.963 122.601 118.600 0.064 0.000 2.686 134 c HA 0.736 5.306 4.570 0.001 0.000 0.318 134 c C -1.413 172.707 174.090 0.051 0.000 1.160 134 c CA -0.623 55.739 56.329 0.056 0.000 1.396 134 c CB 0.905 43.426 42.510 0.019 0.000 1.924 134 c HN 0.659 nan 8.230 nan 0.000 0.471 135 F N 5.747 125.803 119.950 0.178 0.000 2.467 135 F HA 0.610 5.138 4.527 0.001 0.000 0.336 135 F C -0.111 175.762 175.800 0.123 0.000 1.123 135 F CA -1.266 56.812 58.000 0.129 0.000 0.964 135 F CB 1.569 40.660 39.000 0.151 0.000 1.136 135 F HN 0.209 nan 8.300 nan 0.000 0.447 136 L N 4.447 125.881 121.223 0.352 0.000 2.335 136 L HA 0.360 4.700 4.340 0.001 0.000 0.268 136 L C -0.394 176.745 176.870 0.449 0.000 1.037 136 L CA -0.111 54.922 54.840 0.321 0.000 0.895 136 L CB 0.320 42.521 42.059 0.237 0.000 1.266 136 L HN 0.619 nan 8.230 nan 0.000 0.439 137 N N 3.507 122.392 118.700 0.308 0.000 2.405 137 N HA 0.308 5.049 4.740 0.001 0.000 0.299 137 N C 0.007 175.596 175.510 0.133 0.000 1.075 137 N CA -0.703 52.444 53.050 0.160 0.000 0.884 137 N CB 1.124 39.640 38.487 0.049 0.000 1.194 137 N HN 0.413 nan 8.380 nan 0.000 0.491 138 N N 1.135 119.811 118.700 -0.041 0.000 2.725 138 N HA -0.183 4.558 4.740 0.001 0.000 0.251 138 N C -1.049 174.482 175.510 0.034 0.000 1.031 138 N CA 0.764 53.778 53.050 -0.060 0.000 0.720 138 N CB -1.071 37.407 38.487 -0.015 0.000 0.930 138 N HN 0.383 nan 8.380 nan 0.000 0.543 139 F N -0.765 119.255 119.950 0.116 0.000 2.461 139 F HA 0.807 5.335 4.527 0.001 0.000 0.332 139 F C -0.138 175.865 175.800 0.339 0.000 1.073 139 F CA -1.197 56.853 58.000 0.082 0.000 1.017 139 F CB 0.774 39.712 39.000 -0.103 0.000 1.301 139 F HN 0.036 nan 8.300 nan 0.000 0.492 140 Y N 0.778 121.397 120.300 0.532 0.000 2.380 140 Y HA 0.306 4.857 4.550 0.001 0.000 0.320 140 Y C -2.956 173.232 175.900 0.479 0.000 1.272 140 Y CA -2.062 56.333 58.100 0.491 0.000 1.165 140 Y CB 1.468 40.111 38.460 0.305 0.000 1.319 140 Y HN 0.566 nan 8.280 nan 0.000 0.443 141 P HA -0.021 nan 4.420 nan 0.000 0.272 141 P C -0.324 176.891 177.300 -0.142 0.000 1.243 141 P CA 0.267 62.918 63.100 -0.749 0.000 0.803 141 P CB 0.811 32.208 31.700 -0.504 0.000 0.974 142 K N -0.764 119.371 120.400 -0.440 0.000 2.486 142 K HA 0.045 4.365 4.320 0.001 0.000 0.194 142 K C 0.012 176.659 176.600 0.077 0.000 1.033 142 K CA 0.384 56.523 56.287 -0.245 0.000 1.004 142 K CB -0.247 31.517 32.500 -1.226 0.000 0.798 142 K HN 0.237 nan 8.250 nan 0.000 0.495 143 D N 1.858 122.192 120.400 -0.110 0.000 2.371 143 D HA 0.209 4.850 4.640 0.001 0.000 0.256 143 D C -0.380 175.835 176.300 -0.142 0.000 1.193 143 D CA 0.417 54.342 54.000 -0.124 0.000 0.881 143 D CB 1.137 41.822 40.800 -0.191 0.000 1.143 143 D HN 0.258 nan 8.370 nan 0.000 0.473 144 I N 1.609 122.140 120.570 -0.064 0.000 2.882 144 I HA 0.163 4.333 4.170 0.001 0.000 0.298 144 I C -1.774 174.348 176.117 0.009 0.000 1.462 144 I CA -0.749 60.478 61.300 -0.121 0.000 1.000 144 I CB 2.137 39.906 38.000 -0.384 0.000 1.340 144 I HN 0.161 nan 8.210 nan 0.000 0.462 145 N N 5.111 123.802 118.700 -0.015 0.000 2.296 145 N HA 0.503 5.243 4.740 0.001 0.000 0.294 145 N C -1.561 173.958 175.510 0.015 0.000 1.033 145 N CA -0.410 52.664 53.050 0.041 0.000 0.839 145 N CB 3.074 41.574 38.487 0.020 0.000 1.395 145 N HN 0.273 nan 8.380 nan 0.000 0.479 146 V N 1.342 121.285 119.914 0.048 0.000 2.555 146 V HA 0.481 4.601 4.120 0.001 0.000 0.302 146 V C -0.650 175.451 176.094 0.013 0.000 1.038 146 V CA -0.601 61.694 62.300 -0.009 0.000 0.887 146 V CB 1.905 33.720 31.823 -0.013 0.000 0.991 146 V HN 0.659 nan 8.190 nan 0.000 0.434 147 K N 5.292 125.647 120.400 -0.076 0.000 2.316 147 K HA 0.480 4.801 4.320 0.001 0.000 0.251 147 K C -1.992 174.531 176.600 -0.129 0.000 0.934 147 K CA -0.672 55.603 56.287 -0.019 0.000 0.802 147 K CB 1.660 34.156 32.500 -0.006 0.000 1.171 147 K HN 0.684 nan 8.250 nan 0.000 0.426 148 W N 3.458 124.778 121.300 0.034 0.000 2.475 148 W HA 0.418 5.078 4.660 0.001 0.000 0.317 148 W C -0.414 176.117 176.519 0.021 0.000 1.046 148 W CA -0.547 56.825 57.345 0.044 0.000 1.215 148 W CB 1.647 31.142 29.460 0.058 0.000 1.335 148 W HN 0.292 nan 8.180 nan 0.000 0.471 149 K N 3.672 124.204 120.400 0.220 0.000 2.345 149 K HA 0.578 4.898 4.320 0.001 0.000 0.255 149 K C -1.247 175.393 176.600 0.067 0.000 0.934 149 K CA -1.120 55.226 56.287 0.099 0.000 0.801 149 K CB 2.134 34.646 32.500 0.020 0.000 1.137 149 K HN 0.187 nan 8.250 nan 0.000 0.424 150 I N 2.990 123.524 120.570 -0.061 0.000 2.382 150 I HA 0.108 4.278 4.170 0.001 0.000 0.286 150 I C -0.187 175.770 176.117 -0.268 0.000 1.002 150 I CA -0.142 60.987 61.300 -0.285 0.000 1.135 150 I CB 1.322 39.059 38.000 -0.438 0.000 1.288 150 I HN 0.635 nan 8.210 nan 0.000 0.448 151 D N 5.482 125.712 120.400 -0.284 0.000 2.811 151 D HA -0.218 4.423 4.640 0.001 0.000 0.231 151 D C 1.221 177.460 176.300 -0.102 0.000 1.157 151 D CA 1.497 55.396 54.000 -0.168 0.000 0.716 151 D CB -0.836 39.903 40.800 -0.101 0.000 1.077 151 D HN 1.144 nan 8.370 nan 0.000 0.428 152 G N -1.460 107.286 108.800 -0.091 0.000 2.195 152 G HA2 -0.284 3.677 3.960 0.001 0.000 0.246 152 G HA3 -0.284 3.677 3.960 0.001 0.000 0.246 152 G C 0.324 175.200 174.900 -0.039 0.000 0.984 152 G CA 0.429 45.497 45.100 -0.053 0.000 0.633 152 G HN 0.511 nan 8.290 nan 0.000 0.525 153 S N 0.454 116.123 115.700 -0.052 0.000 2.451 153 S HA 0.498 4.968 4.470 0.001 0.000 0.301 153 S C 0.056 174.649 174.600 -0.011 0.000 1.116 153 S CA -0.494 57.687 58.200 -0.033 0.000 1.093 153 S CB 1.952 65.127 63.200 -0.042 0.000 1.017 153 S HN 0.473 nan 8.310 nan 0.000 0.482 154 E N 1.959 122.168 120.200 0.014 0.000 2.480 154 E HA 0.031 4.381 4.350 0.001 0.000 0.258 154 E C -0.107 176.526 176.600 0.056 0.000 0.984 154 E CA -0.029 56.401 56.400 0.049 0.000 0.930 154 E CB 0.443 30.169 29.700 0.044 0.000 0.936 154 E HN 0.255 nan 8.360 nan 0.000 0.466 155 R N 3.030 123.595 120.500 0.109 0.000 2.514 155 R HA 0.183 4.523 4.340 0.001 0.000 0.301 155 R C -0.231 176.129 176.300 0.099 0.000 0.962 155 R CA -0.038 56.112 56.100 0.083 0.000 0.882 155 R CB 1.112 31.460 30.300 0.081 0.000 1.143 155 R HN 0.657 nan 8.270 nan 0.000 0.452 156 Q N 1.316 121.145 119.800 0.049 0.000 2.210 156 Q HA 0.292 4.633 4.340 0.001 0.000 0.252 156 Q C -0.559 175.448 176.000 0.011 0.000 0.811 156 Q CA -0.191 55.641 55.803 0.049 0.000 0.953 156 Q CB 0.790 29.559 28.738 0.052 0.000 1.136 156 Q HN 0.506 nan 8.270 nan 0.000 0.491 157 N N 0.147 118.842 118.700 -0.008 0.000 2.479 157 N HA 0.395 5.135 4.740 0.001 0.000 0.285 157 N C 0.448 175.920 175.510 -0.063 0.000 1.075 157 N CA 0.918 53.955 53.050 -0.022 0.000 0.967 157 N CB 1.382 39.864 38.487 -0.009 0.000 1.137 157 N HN 0.250 nan 8.380 nan 0.000 0.472 158 G N -0.189 108.572 108.800 -0.065 0.000 2.159 158 G HA2 -0.241 3.719 3.960 0.001 0.000 0.256 158 G HA3 -0.241 3.719 3.960 0.001 0.000 0.256 158 G C -0.382 174.419 174.900 -0.165 0.000 0.977 158 G CA 0.074 45.113 45.100 -0.102 0.000 0.652 158 G HN 0.460 nan 8.290 nan 0.000 0.531 159 V N 1.670 121.494 119.914 -0.150 0.000 2.350 159 V HA 0.611 4.732 4.120 0.001 0.000 0.276 159 V C 0.518 176.574 176.094 -0.065 0.000 1.028 159 V CA -0.449 61.741 62.300 -0.184 0.000 0.860 159 V CB 1.505 33.222 31.823 -0.178 0.000 0.990 159 V HN 0.295 nan 8.190 nan 0.000 0.453 160 L N 5.805 126.986 121.223 -0.069 0.000 2.319 160 L HA 0.571 4.911 4.340 0.001 0.000 0.281 160 L C -0.146 176.697 176.870 -0.045 0.000 1.005 160 L CA -0.450 54.377 54.840 -0.023 0.000 0.828 160 L CB 1.550 43.593 42.059 -0.026 0.000 1.227 160 L HN 0.568 nan 8.230 nan 0.000 0.415 161 N N 1.445 120.102 118.700 -0.072 0.000 2.482 161 N HA 0.482 5.222 4.740 0.001 0.000 0.279 161 N C -0.747 174.520 175.510 -0.405 0.000 1.182 161 N CA -0.368 52.469 53.050 -0.354 0.000 0.969 161 N CB 2.127 40.209 38.487 -0.676 0.000 1.201 161 N HN 0.422 nan 8.380 nan 0.000 0.523 162 S N 0.267 115.606 115.700 -0.601 0.000 2.603 162 S HA 0.486 4.956 4.470 0.001 0.000 0.274 162 S C -1.732 172.725 174.600 -0.238 0.000 1.168 162 S CA -0.783 57.297 58.200 -0.199 0.000 0.963 162 S CB 0.492 63.673 63.200 -0.032 0.000 1.078 162 S HN 0.424 nan 8.310 nan 0.000 0.477 163 W N 2.682 124.057 121.300 0.124 0.000 2.639 163 W HA 0.483 5.143 4.660 0.001 0.000 0.347 163 W C 0.349 176.937 176.519 0.115 0.000 1.067 163 W CA -0.831 56.603 57.345 0.148 0.000 1.218 163 W CB 1.832 31.388 29.460 0.160 0.000 1.393 163 W HN 0.730 nan 8.180 nan 0.000 0.557 164 T N -1.419 113.331 114.554 0.326 0.000 2.925 164 T HA 0.323 4.673 4.350 0.001 0.000 0.285 164 T C -0.496 174.340 174.700 0.227 0.000 1.021 164 T CA -0.588 61.627 62.100 0.190 0.000 1.042 164 T CB 2.106 71.016 68.868 0.069 0.000 1.037 164 T HN 0.189 nan 8.240 nan 0.000 0.481 165 D N 0.832 121.319 120.400 0.146 0.000 2.371 165 D HA 0.182 4.822 4.640 0.001 0.000 0.242 165 D C 0.428 176.711 176.300 -0.027 0.000 1.218 165 D CA -0.021 54.066 54.000 0.145 0.000 0.945 165 D CB 0.489 41.344 40.800 0.093 0.000 1.137 165 D HN 0.689 nan 8.370 nan 0.000 0.464 166 Q N 0.784 120.481 119.800 -0.172 0.000 2.326 166 Q HA -0.088 4.253 4.340 0.001 0.000 0.314 166 Q C -0.851 174.945 176.000 -0.341 0.000 1.091 166 Q CA 0.335 55.731 55.803 -0.678 0.000 0.974 166 Q CB 0.513 28.967 28.738 -0.474 0.000 1.220 166 Q HN 0.379 nan 8.270 nan 0.000 0.398 167 D N 0.495 120.672 120.400 -0.372 0.000 2.304 167 D HA 0.071 4.712 4.640 0.001 0.000 0.250 167 D C 0.175 176.388 176.300 -0.146 0.000 1.107 167 D CA 0.018 53.895 54.000 -0.206 0.000 0.885 167 D CB 0.909 41.591 40.800 -0.196 0.000 1.192 167 D HN 0.498 nan 8.370 nan 0.000 0.436 168 S N 2.930 118.577 115.700 -0.089 0.000 2.679 168 S HA 0.115 4.586 4.470 0.001 0.000 0.233 168 S C 0.792 175.364 174.600 -0.046 0.000 0.951 168 S CA -0.231 57.938 58.200 -0.052 0.000 0.973 168 S CB 0.060 63.247 63.200 -0.022 0.000 0.778 168 S HN 0.343 nan 8.310 nan 0.000 0.477 169 K N 1.646 122.007 120.400 -0.066 0.000 2.329 169 K HA 0.145 4.466 4.320 0.001 0.000 0.198 169 K C 0.455 177.018 176.600 -0.062 0.000 1.085 169 K CA 0.999 57.253 56.287 -0.054 0.000 0.961 169 K CB 0.031 32.497 32.500 -0.056 0.000 0.971 169 K HN 0.654 nan 8.250 nan 0.000 0.502 170 D N -0.834 119.515 120.400 -0.085 0.000 2.602 170 D HA 0.070 4.710 4.640 0.001 0.000 0.265 170 D C -0.589 175.635 176.300 -0.127 0.000 1.454 170 D CA -0.117 53.829 54.000 -0.090 0.000 0.795 170 D CB 0.281 41.036 40.800 -0.075 0.000 1.140 170 D HN -0.136 nan 8.370 nan 0.000 0.486 171 S N -0.314 115.298 115.700 -0.147 0.000 3.587 171 S HA -0.185 4.285 4.470 0.001 0.000 0.337 171 S C 0.728 175.189 174.600 -0.233 0.000 1.119 171 S CA 1.379 59.464 58.200 -0.191 0.000 0.976 171 S CB -2.387 60.703 63.200 -0.185 0.000 0.922 171 S HN 0.867 nan 8.310 nan 0.000 0.503 172 T N -2.064 112.352 114.554 -0.229 0.000 2.855 172 T HA 0.820 5.171 4.350 0.001 0.000 0.275 172 T C -0.391 174.057 174.700 -0.419 0.000 1.022 172 T CA -0.673 61.350 62.100 -0.127 0.000 0.977 172 T CB 0.936 69.763 68.868 -0.068 0.000 1.559 172 T HN 0.174 nan 8.240 nan 0.000 0.600 173 Y N -1.226 118.915 120.300 -0.264 0.000 2.615 173 Y HA 0.685 5.236 4.550 0.001 0.000 0.341 173 Y C -0.200 175.167 175.900 -0.888 0.000 1.089 173 Y CA -0.908 56.925 58.100 -0.444 0.000 1.049 173 Y CB 2.683 40.938 38.460 -0.343 0.000 1.296 173 Y HN 0.838 nan 8.280 nan 0.000 0.470 174 S N 2.341 117.836 115.700 -0.341 0.000 2.537 174 S HA 0.679 5.150 4.470 0.001 0.000 0.270 174 S C -1.437 173.242 174.600 0.131 0.000 1.142 174 S CA -0.885 57.200 58.200 -0.191 0.000 0.870 174 S CB 2.113 65.230 63.200 -0.138 0.000 1.112 174 S HN 0.653 nan 8.310 nan 0.000 0.466 175 M N 2.303 122.066 119.600 0.272 0.000 2.572 175 M HA 0.652 5.132 4.480 0.001 0.000 0.299 175 M C -1.523 174.811 176.300 0.057 0.000 1.205 175 M CA -0.499 54.838 55.300 0.062 0.000 0.876 175 M CB 2.138 34.720 32.600 -0.031 0.000 1.728 175 M HN 0.726 nan 8.290 nan 0.000 0.458 176 S N 2.027 117.688 115.700 -0.066 0.000 2.745 176 S HA 0.411 4.882 4.470 0.001 0.000 0.283 176 S C -0.903 173.689 174.600 -0.013 0.000 1.170 176 S CA -0.586 57.677 58.200 0.106 0.000 1.119 176 S CB 1.258 64.581 63.200 0.205 0.000 1.035 176 S HN 0.662 nan 8.310 nan 0.000 0.483 177 S N 2.688 118.429 115.700 0.068 0.000 2.489 177 S HA 0.598 5.068 4.470 0.001 0.000 0.277 177 S C -0.409 174.312 174.600 0.203 0.000 1.230 177 S CA -0.169 58.123 58.200 0.153 0.000 1.053 177 S CB 0.442 63.861 63.200 0.364 0.000 0.955 177 S HN 0.770 nan 8.310 nan 0.000 0.488 178 T N 5.992 120.567 114.554 0.035 0.000 2.934 178 T HA 0.292 4.643 4.350 0.001 0.000 0.328 178 T C -0.893 173.632 174.700 -0.293 0.000 1.068 178 T CA -0.451 61.591 62.100 -0.097 0.000 1.018 178 T CB 0.675 69.489 68.868 -0.091 0.000 1.009 178 T HN 0.517 nan 8.240 nan 0.000 0.471 179 L N 4.219 125.083 121.223 -0.599 0.000 2.281 179 L HA 0.605 4.945 4.340 0.001 0.000 0.285 179 L C -0.284 176.336 176.870 -0.417 0.000 1.074 179 L CA 0.461 54.873 54.840 -0.713 0.000 0.817 179 L CB 0.578 41.831 42.059 -1.344 0.000 1.168 179 L HN 0.468 nan 8.230 nan 0.000 0.434 180 T N 7.002 121.391 114.554 -0.275 0.000 2.833 180 T HA 0.598 4.948 4.350 0.001 0.000 0.297 180 T C -0.094 174.529 174.700 -0.128 0.000 1.015 180 T CA -0.323 61.661 62.100 -0.193 0.000 0.963 180 T CB 0.576 69.357 68.868 -0.146 0.000 0.955 180 T HN 0.504 nan 8.240 nan 0.000 0.449 181 L N 1.879 123.040 121.223 -0.104 0.000 2.341 181 L HA 0.713 5.053 4.340 0.001 0.000 0.267 181 L C 1.065 177.933 176.870 -0.004 0.000 1.022 181 L CA -1.333 53.498 54.840 -0.016 0.000 0.844 181 L CB 1.272 43.377 42.059 0.077 0.000 1.436 181 L HN 0.558 nan 8.230 nan 0.000 0.483 182 T N -3.576 111.006 114.554 0.046 0.000 2.874 182 T HA 0.189 4.539 4.350 0.001 0.000 0.281 182 T C 0.752 175.511 174.700 0.099 0.000 0.994 182 T CA -0.669 61.458 62.100 0.046 0.000 1.015 182 T CB 1.636 70.532 68.868 0.047 0.000 1.028 182 T HN 0.641 nan 8.240 nan 0.000 0.523 183 K N 0.418 120.872 120.400 0.091 0.000 2.074 183 K HA -0.210 4.111 4.320 0.001 0.000 0.209 183 K C 1.363 178.073 176.600 0.184 0.000 1.048 183 K CA 2.068 58.451 56.287 0.160 0.000 0.926 183 K CB -0.415 32.150 32.500 0.108 0.000 0.713 183 K HN 0.651 nan 8.250 nan 0.000 0.444 184 D N 0.590 121.057 120.400 0.111 0.000 2.182 184 D HA -0.228 4.413 4.640 0.001 0.000 0.193 184 D C 1.745 178.107 176.300 0.104 0.000 0.999 184 D CA 1.727 55.775 54.000 0.081 0.000 0.850 184 D CB -0.462 40.370 40.800 0.054 0.000 0.994 184 D HN 0.298 nan 8.370 nan 0.000 0.450 185 E N -0.932 119.347 120.200 0.132 0.000 2.233 185 E HA -0.240 4.111 4.350 0.001 0.000 0.199 185 E C 1.843 178.639 176.600 0.326 0.000 1.004 185 E CA 0.946 57.460 56.400 0.190 0.000 0.819 185 E CB -0.305 29.504 29.700 0.181 0.000 0.738 185 E HN 0.476 nan 8.360 nan 0.000 0.478 186 Y N 0.645 121.045 120.300 0.166 0.000 2.347 186 Y HA 0.095 4.646 4.550 0.001 0.000 0.294 186 Y C 1.474 177.493 175.900 0.198 0.000 1.117 186 Y CA 1.123 59.358 58.100 0.225 0.000 1.184 186 Y CB 0.157 38.673 38.460 0.094 0.000 1.047 186 Y HN -0.028 nan 8.280 nan 0.000 0.546 187 E N 1.323 121.531 120.200 0.012 0.000 2.515 187 E HA -0.123 4.228 4.350 0.001 0.000 0.201 187 E C 0.503 177.027 176.600 -0.128 0.000 1.071 187 E CA 0.659 56.996 56.400 -0.104 0.000 0.880 187 E CB -0.305 29.387 29.700 -0.012 0.000 0.828 187 E HN 0.679 nan 8.360 nan 0.000 0.540 188 R N -0.027 120.387 120.500 -0.143 0.000 2.776 188 R HA 0.277 4.618 4.340 0.001 0.000 0.391 188 R C -0.434 175.513 176.300 -0.589 0.000 1.116 188 R CA -0.375 55.549 56.100 -0.293 0.000 1.056 188 R CB 0.220 30.345 30.300 -0.293 0.000 1.369 188 R HN -0.110 nan 8.270 nan 0.000 0.590 189 H N 0.001 119.009 119.070 -0.104 0.000 3.087 189 H HA 0.148 4.705 4.556 0.001 0.000 0.348 189 H C -0.571 174.610 175.328 -0.245 0.000 1.092 189 H CA -0.908 55.025 56.048 -0.192 0.000 1.285 189 H CB 1.888 31.495 29.762 -0.258 0.000 1.875 189 H HN 0.209 nan 8.280 nan 0.000 0.512 190 N N 1.547 120.167 118.700 -0.133 0.000 2.063 190 N HA -0.094 4.646 4.740 0.001 0.000 0.192 190 N C 0.275 175.641 175.510 -0.240 0.000 1.071 190 N CA 1.034 53.992 53.050 -0.154 0.000 0.858 190 N CB 0.320 38.735 38.487 -0.120 0.000 1.050 190 N HN 0.538 nan 8.380 nan 0.000 0.434 191 S N -1.029 114.489 115.700 -0.303 0.000 2.608 191 S HA 0.420 4.891 4.470 0.001 0.000 0.291 191 S C -1.327 172.977 174.600 -0.494 0.000 1.146 191 S CA -0.738 57.251 58.200 -0.352 0.000 1.043 191 S CB 1.208 64.288 63.200 -0.201 0.000 1.037 191 S HN 0.277 nan 8.310 nan 0.000 0.520 192 Y N 0.784 120.879 120.300 -0.342 0.000 2.331 192 Y HA 0.555 5.105 4.550 0.001 0.000 0.334 192 Y C 0.840 176.788 175.900 0.080 0.000 0.960 192 Y CA -0.640 57.449 58.100 -0.018 0.000 1.130 192 Y CB 2.051 40.632 38.460 0.202 0.000 1.164 192 Y HN 0.967 nan 8.280 nan 0.000 0.458 193 T N -0.935 113.724 114.554 0.175 0.000 2.949 193 T HA 0.652 5.002 4.350 0.001 0.000 0.287 193 T C -0.872 173.706 174.700 -0.203 0.000 1.034 193 T CA -0.848 61.267 62.100 0.025 0.000 1.018 193 T CB 1.785 70.638 68.868 -0.025 0.000 1.135 193 T HN 0.822 nan 8.240 nan 0.000 0.532 194 c N 2.296 120.691 118.600 -0.341 0.000 2.781 194 c HA 0.522 5.092 4.570 0.001 0.000 0.348 194 c C -0.763 173.112 174.090 -0.358 0.000 1.051 194 c CA -0.396 55.532 56.329 -0.668 0.000 1.347 194 c CB -0.545 41.434 42.510 -0.884 0.000 1.846 194 c HN 0.999 nan 8.230 nan 0.000 0.473 195 E N 3.531 123.559 120.200 -0.286 0.000 2.216 195 E HA 0.622 4.973 4.350 0.001 0.000 0.279 195 E C -0.218 176.302 176.600 -0.134 0.000 0.997 195 E CA -0.285 56.020 56.400 -0.158 0.000 0.817 195 E CB 1.922 31.562 29.700 -0.101 0.000 1.096 195 E HN 0.830 nan 8.360 nan 0.000 0.393 196 A N 2.619 125.383 122.820 -0.093 0.000 2.304 196 A HA 0.429 4.750 4.320 0.001 0.000 0.314 196 A C -0.461 177.097 177.584 -0.044 0.000 1.187 196 A CA -0.703 51.289 52.037 -0.075 0.000 0.810 196 A CB 0.975 19.928 19.000 -0.077 0.000 1.183 196 A HN 0.496 nan 8.150 nan 0.000 0.487 197 T N 3.558 118.091 114.554 -0.036 0.000 2.770 197 T HA 0.453 4.803 4.350 0.001 0.000 0.297 197 T C -0.616 174.082 174.700 -0.003 0.000 0.997 197 T CA 0.003 62.093 62.100 -0.017 0.000 0.949 197 T CB -0.022 68.831 68.868 -0.025 0.000 0.941 197 T HN 0.667 nan 8.240 nan 0.000 0.457 198 H N 2.468 121.483 119.070 -0.092 0.000 2.771 198 H HA 0.282 4.839 4.556 0.001 0.000 0.361 198 H C 0.799 176.096 175.328 -0.052 0.000 1.108 198 H CA -0.749 55.237 56.048 -0.104 0.000 1.201 198 H CB 1.703 31.376 29.762 -0.148 0.000 1.681 198 H HN 0.599 nan 8.280 nan 0.000 0.534 199 K N 2.135 122.312 120.400 -0.372 0.000 2.385 199 K HA -0.188 4.132 4.320 0.001 0.000 0.202 199 K C 0.781 177.423 176.600 0.070 0.000 1.044 199 K CA 2.219 58.401 56.287 -0.174 0.000 0.933 199 K CB 0.096 32.417 32.500 -0.299 0.000 0.744 199 K HN 0.651 nan 8.250 nan 0.000 0.479 200 T N -2.843 111.921 114.554 0.350 0.000 3.067 200 T HA 0.026 4.376 4.350 0.001 0.000 0.261 200 T C 0.808 175.585 174.700 0.129 0.000 1.110 200 T CA 0.273 62.523 62.100 0.251 0.000 1.113 200 T CB 0.250 69.269 68.868 0.252 0.000 0.917 200 T HN 0.097 nan 8.240 nan 0.000 0.499 201 S N 0.703 116.469 115.700 0.110 0.000 2.603 201 S HA 0.414 4.885 4.470 0.001 0.000 0.274 201 S C 1.070 175.691 174.600 0.036 0.000 1.168 201 S CA -0.096 58.139 58.200 0.058 0.000 0.963 201 S CB 1.519 64.747 63.200 0.046 0.000 1.078 201 S HN 0.374 nan 8.310 nan 0.000 0.477 202 T N 2.018 116.584 114.554 0.021 0.000 2.684 202 T HA -0.017 4.334 4.350 0.001 0.000 0.267 202 T C 0.913 175.616 174.700 0.004 0.000 1.036 202 T CA 1.158 63.263 62.100 0.008 0.000 1.148 202 T CB -0.471 68.400 68.868 0.005 0.000 0.863 202 T HN 0.488 nan 8.240 nan 0.000 0.436 203 S N 3.738 119.442 115.700 0.006 0.000 2.537 203 S HA 0.427 4.898 4.470 0.001 0.000 0.275 203 S C -2.217 172.383 174.600 0.000 0.000 1.272 203 S CA -1.256 56.944 58.200 0.001 0.000 1.050 203 S CB 1.049 64.249 63.200 0.000 0.000 0.961 203 S HN 0.432 nan 8.310 nan 0.000 0.496 204 P HA 0.197 nan 4.420 nan 0.000 0.269 204 P C -0.975 176.314 177.300 -0.019 0.000 1.215 204 P CA -0.367 62.724 63.100 -0.015 0.000 0.780 204 P CB 0.355 32.041 31.700 -0.025 0.000 0.898 205 I N 2.693 123.248 120.570 -0.024 0.000 2.325 205 I HA 0.197 4.367 4.170 0.001 0.000 0.291 205 I C 0.690 176.780 176.117 -0.046 0.000 1.019 205 I CA -0.378 60.906 61.300 -0.027 0.000 1.302 205 I CB 1.095 39.082 38.000 -0.022 0.000 1.401 205 I HN 0.178 nan 8.210 nan 0.000 0.485 206 V N 3.896 123.784 119.914 -0.043 0.000 2.864 206 V HA 0.789 4.909 4.120 0.001 0.000 0.314 206 V C -0.770 175.295 176.094 -0.049 0.000 1.073 206 V CA -0.702 61.562 62.300 -0.060 0.000 0.956 206 V CB 2.319 34.111 31.823 -0.052 0.000 1.023 206 V HN 0.597 nan 8.190 nan 0.000 0.435 207 K N 2.496 122.859 120.400 -0.063 0.000 2.581 207 K HA 0.664 4.985 4.320 0.001 0.000 0.249 207 K C -1.105 175.499 176.600 0.007 0.000 0.966 207 K CA -0.277 55.989 56.287 -0.034 0.000 0.811 207 K CB 2.117 34.584 32.500 -0.054 0.000 1.223 207 K HN 0.929 nan 8.250 nan 0.000 0.438 208 S N 1.466 117.205 115.700 0.066 0.000 2.810 208 S HA 0.862 5.332 4.470 0.001 0.000 0.315 208 S C -1.052 173.720 174.600 0.286 0.000 1.138 208 S CA -0.867 57.421 58.200 0.146 0.000 0.889 208 S CB 1.305 64.536 63.200 0.051 0.000 1.236 208 S HN 0.568 nan 8.310 nan 0.000 0.548 209 F N -0.575 119.430 119.950 0.092 0.000 2.686 209 F HA 0.586 5.114 4.527 0.001 0.000 0.315 209 F C -2.035 173.862 175.800 0.162 0.000 1.088 209 F CA -0.945 57.114 58.000 0.098 0.000 1.034 209 F CB 0.319 39.372 39.000 0.088 0.000 1.280 209 F HN 0.369 nan 8.300 nan 0.000 0.463 210 N N 2.599 121.262 118.700 -0.063 0.000 2.473 210 N HA 0.413 5.153 4.740 0.001 0.000 0.291 210 N C 0.656 176.172 175.510 0.010 0.000 1.083 210 N CA -0.903 52.065 53.050 -0.136 0.000 0.951 210 N CB 1.884 40.345 38.487 -0.043 0.000 1.164 210 N HN 0.823 nan 8.380 nan 0.000 0.480 211 R N 1.312 121.797 120.500 -0.025 0.000 2.189 211 R HA -0.050 4.290 4.340 0.001 0.000 0.223 211 R C 0.040 176.396 176.300 0.093 0.000 1.092 211 R CA 0.831 56.992 56.100 0.102 0.000 0.989 211 R CB -0.157 30.095 30.300 -0.081 0.000 0.876 211 R HN 0.821 nan 8.270 nan 0.000 0.457 212 N N 0.000 118.728 118.700 0.047 0.000 1.763 212 N HA 0.000 4.741 4.740 0.001 0.000 0.220 212 N CA 0.000 53.074 53.050 0.040 0.000 0.885 212 N CB 0.000 38.492 38.487 0.008 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667