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 1yup_1_C DATA FIRST_RESID 3 DATA SEQUENCE VTQTMKDLDV QKVAGTWYSL AMAASDISLL DAQSAPLRVY VEELKPTPGG DATA SEQUENCE DLEILLQKWE NGKcAQKKII AEKTEIPAVF KIDALNENKV LVLDTDYKKY DATA SEQUENCE LLFcMENSAE PEQSLAcQCL VRTPEVDDEA MEKFDKALKA LPMHIRLSFN DATA SEQUENCE PTQLEEQcRV 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.092 176.094 -0.003 0.000 1.182 3 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 3 V CB 0.000 31.823 31.823 -0.001 0.000 1.184 4 T N -2.644 111.911 114.554 0.000 0.000 13.038 4 T HA 0.121 4.471 4.350 0.000 0.000 0.495 4 T C 0.846 175.548 174.700 0.003 0.000 1.377 4 T CA 3.114 65.215 62.100 0.001 0.000 2.690 4 T CB -1.455 67.412 68.868 -0.001 0.000 2.686 4 T HN 2.724 nan 8.240 nan 0.000 0.232 5 Q N -1.493 118.309 119.800 0.003 0.000 4.136 5 Q HA -0.266 4.074 4.340 0.000 0.000 0.235 5 Q C 0.974 176.981 176.000 0.011 0.000 2.608 5 Q CA 3.506 59.313 55.803 0.006 0.000 0.346 5 Q CB -2.391 26.350 28.738 0.006 0.000 0.400 5 Q HN 2.796 nan 8.270 nan 0.000 0.535 6 T N -0.848 113.717 114.554 0.017 0.000 0.541 6 T HA -0.235 4.115 4.350 0.000 0.000 0.774 6 T C 0.087 174.803 174.700 0.026 0.000 0.992 6 T CA 1.114 63.228 62.100 0.023 0.000 4.077 6 T CB -0.622 68.252 68.868 0.011 0.000 2.303 6 T HN 0.601 nan 8.240 nan 0.000 0.398 7 M N 1.400 121.017 119.600 0.029 0.000 2.188 7 M HA 0.498 4.978 4.480 0.000 0.000 0.357 7 M C 0.605 176.922 176.300 0.028 0.000 1.204 7 M CA -0.482 54.836 55.300 0.030 0.000 1.095 7 M CB 0.768 33.384 32.600 0.027 0.000 1.604 7 M HN 0.993 nan 8.290 nan 0.000 0.464 8 K N 3.889 124.309 120.400 0.033 0.000 2.336 8 K HA 0.159 4.479 4.320 0.000 0.000 0.290 8 K C -0.195 176.434 176.600 0.047 0.000 1.067 8 K CA 0.010 56.317 56.287 0.033 0.000 0.962 8 K CB -0.708 31.812 32.500 0.033 0.000 1.008 8 K HN 0.873 nan 8.250 nan 0.000 0.467 9 D N 0.456 120.882 120.400 0.042 0.000 2.872 9 D HA -0.143 4.497 4.640 0.000 0.000 0.248 9 D C -0.167 176.190 176.300 0.095 0.000 1.104 9 D CA 0.443 54.475 54.000 0.054 0.000 0.784 9 D CB -1.191 39.639 40.800 0.049 0.000 1.036 9 D HN 0.558 nan 8.370 nan 0.000 0.426 10 L N 1.199 122.481 121.223 0.098 0.000 2.416 10 L HA 0.285 4.625 4.340 0.000 0.000 0.272 10 L C 0.216 177.193 176.870 0.178 0.000 1.161 10 L CA 0.419 55.360 54.840 0.168 0.000 0.845 10 L CB 0.940 43.082 42.059 0.139 0.000 1.119 10 L HN 0.025 nan 8.230 nan 0.000 0.464 11 D N 3.849 124.401 120.400 0.253 0.000 2.473 11 D HA 0.058 4.698 4.640 0.000 0.000 0.226 11 D C 0.778 177.178 176.300 0.166 0.000 1.089 11 D CA -0.115 53.952 54.000 0.112 0.000 0.883 11 D CB 1.390 42.141 40.800 -0.081 0.000 1.029 11 D HN 0.460 nan 8.370 nan 0.000 0.517 12 V N 4.184 124.197 119.914 0.165 0.000 2.720 12 V HA -0.182 3.938 4.120 0.000 0.000 0.256 12 V C 1.791 177.953 176.094 0.114 0.000 1.082 12 V CA 1.653 64.060 62.300 0.179 0.000 1.101 12 V CB -0.032 31.920 31.823 0.214 0.000 0.693 12 V HN 0.522 nan 8.190 nan 0.000 0.479 13 Q N -0.350 119.486 119.800 0.061 0.000 2.311 13 Q HA -0.085 4.255 4.340 0.000 0.000 0.203 13 Q C 2.040 178.054 176.000 0.023 0.000 0.954 13 Q CA 0.953 56.772 55.803 0.028 0.000 0.885 13 Q CB -0.164 28.573 28.738 -0.001 0.000 0.963 13 Q HN 0.609 nan 8.270 nan 0.000 0.471 14 K N 0.882 121.279 120.400 -0.006 0.000 2.418 14 K HA 0.002 4.323 4.320 0.000 0.000 0.195 14 K C 1.738 178.497 176.600 0.266 0.000 1.035 14 K CA 0.577 56.843 56.287 -0.035 0.000 1.003 14 K CB 0.272 32.440 32.500 -0.553 0.000 0.793 14 K HN 0.096 nan 8.250 nan 0.000 0.494 15 V N -1.784 118.338 119.914 0.346 0.000 3.646 15 V HA 0.273 4.393 4.120 0.000 0.000 0.277 15 V C 0.656 176.989 176.094 0.399 0.000 1.274 15 V CA -0.386 62.192 62.300 0.464 0.000 1.164 15 V CB -0.717 31.289 31.823 0.304 0.000 0.926 15 V HN 0.044 nan 8.190 nan 0.000 0.442 16 A N 0.475 123.416 122.820 0.202 0.000 2.445 16 A HA 0.677 4.997 4.320 0.000 0.000 0.242 16 A C 1.040 178.663 177.584 0.065 0.000 1.075 16 A CA 0.886 52.995 52.037 0.119 0.000 0.777 16 A CB -0.436 18.592 19.000 0.047 0.000 1.013 16 A HN 2.040 nan 8.150 nan 0.000 0.493 17 G N 0.134 108.955 108.800 0.035 0.000 2.341 17 G HA2 0.170 4.130 3.960 0.000 0.000 0.196 17 G HA3 0.170 4.130 3.960 0.000 0.000 0.196 17 G C -0.189 174.645 174.900 -0.110 0.000 1.231 17 G CA -0.169 44.886 45.100 -0.075 0.000 1.155 17 G HN 1.197 nan 8.290 nan 0.000 0.529 18 T N 0.682 115.070 114.554 -0.277 0.000 2.875 18 T HA 0.637 4.987 4.350 0.000 0.000 0.284 18 T C -0.879 173.529 174.700 -0.487 0.000 0.995 18 T CA 0.475 62.410 62.100 -0.276 0.000 1.060 18 T CB 0.832 69.551 68.868 -0.248 0.000 0.967 18 T HN 0.520 nan 8.240 nan 0.000 0.476 19 W N 0.995 122.150 121.300 -0.243 0.000 3.047 19 W HA 0.615 5.276 4.660 0.000 0.000 0.341 19 W C -1.550 174.721 176.519 -0.414 0.000 1.225 19 W CA -0.992 56.242 57.345 -0.185 0.000 1.150 19 W CB 1.208 30.639 29.460 -0.048 0.000 1.470 19 W HN 0.515 nan 8.180 nan 0.000 0.578 20 Y N 0.379 120.876 120.300 0.328 0.000 2.425 20 Y HA 0.449 4.999 4.550 0.000 0.000 0.344 20 Y C 0.181 176.204 175.900 0.206 0.000 0.969 20 Y CA -1.337 56.886 58.100 0.206 0.000 1.052 20 Y CB 2.031 40.574 38.460 0.139 0.000 1.215 20 Y HN 0.110 nan 8.280 nan 0.000 0.451 21 S N 3.910 119.789 115.700 0.299 0.000 2.443 21 S HA 0.111 4.581 4.470 0.000 0.000 0.284 21 S C 0.997 175.756 174.600 0.265 0.000 1.206 21 S CA -0.476 57.853 58.200 0.214 0.000 1.074 21 S CB 0.369 63.652 63.200 0.138 0.000 0.963 21 S HN 0.745 nan 8.310 nan 0.000 0.501 22 L N 2.234 123.578 121.223 0.201 0.000 2.162 22 L HA 0.264 4.604 4.340 0.000 0.000 0.205 22 L C 0.744 177.739 176.870 0.209 0.000 1.086 22 L CA 0.760 55.728 54.840 0.213 0.000 0.778 22 L CB -0.112 42.007 42.059 0.099 0.000 0.928 22 L HN 0.741 nan 8.230 nan 0.000 0.446 23 A N -0.056 122.762 122.820 -0.003 0.000 2.587 23 A HA 0.699 5.019 4.320 0.000 0.000 0.293 23 A C -0.958 176.531 177.584 -0.159 0.000 1.087 23 A CA -0.593 51.379 52.037 -0.108 0.000 0.692 23 A CB 1.732 20.605 19.000 -0.211 0.000 1.291 23 A HN 0.183 nan 8.150 nan 0.000 0.407 24 M N -0.033 119.585 119.600 0.031 0.000 2.465 24 M HA 0.856 5.336 4.480 0.000 0.000 0.284 24 M C -0.815 175.580 176.300 0.159 0.000 1.212 24 M CA -0.653 54.693 55.300 0.077 0.000 0.910 24 M CB 2.123 34.733 32.600 0.017 0.000 1.725 24 M HN 1.656 nan 8.290 nan 0.000 0.477 25 A N 1.426 124.338 122.820 0.153 0.000 2.520 25 A HA 1.024 5.344 4.320 0.000 0.000 0.298 25 A C -1.465 176.126 177.584 0.010 0.000 1.051 25 A CA -0.279 51.797 52.037 0.064 0.000 0.690 25 A CB 1.833 20.836 19.000 0.006 0.000 1.281 25 A HN 1.448 nan 8.150 nan 0.000 0.402 26 A N 0.268 123.089 122.820 0.001 0.000 2.479 26 A HA 0.743 5.063 4.320 0.000 0.000 0.296 26 A C 1.008 178.599 177.584 0.012 0.000 1.121 26 A CA 0.206 52.246 52.037 0.004 0.000 0.743 26 A CB 0.845 19.857 19.000 0.021 0.000 1.323 26 A HN 1.912 nan 8.150 nan 0.000 0.415 27 S N -0.364 115.354 115.700 0.030 0.000 2.428 27 S HA -0.008 4.462 4.470 0.000 0.000 0.230 27 S C 0.254 174.978 174.600 0.207 0.000 1.014 27 S CA 1.386 59.645 58.200 0.097 0.000 0.957 27 S CB -0.135 63.111 63.200 0.076 0.000 0.784 27 S HN 0.721 nan 8.310 nan 0.000 0.499 28 D N -0.170 120.292 120.400 0.104 0.000 2.492 28 D HA 0.461 5.101 4.640 0.000 0.000 0.248 28 D C 0.643 176.975 176.300 0.052 0.000 1.101 28 D CA -0.712 53.329 54.000 0.068 0.000 0.840 28 D CB 1.146 41.971 40.800 0.040 0.000 1.209 28 D HN 0.066 nan 8.370 nan 0.000 0.524 29 I N 2.066 122.660 120.570 0.040 0.000 2.226 29 I HA -0.234 3.936 4.170 0.000 0.000 0.245 29 I C 2.303 178.439 176.117 0.031 0.000 1.100 29 I CA 1.133 62.455 61.300 0.037 0.000 1.374 29 I CB -0.043 37.970 38.000 0.023 0.000 1.057 29 I HN 0.454 nan 8.210 nan 0.000 0.413 30 S N 1.070 116.784 115.700 0.024 0.000 2.440 30 S HA -0.141 4.329 4.470 0.000 0.000 0.238 30 S C 1.924 176.546 174.600 0.036 0.000 1.010 30 S CA 1.067 59.283 58.200 0.028 0.000 0.972 30 S CB -0.537 62.676 63.200 0.021 0.000 0.774 30 S HN 0.462 nan 8.310 nan 0.000 0.501 31 L N -0.526 120.718 121.223 0.035 0.000 2.395 31 L HA 0.192 4.532 4.340 0.000 0.000 0.218 31 L C 1.479 178.372 176.870 0.039 0.000 1.130 31 L CA 0.406 55.268 54.840 0.036 0.000 0.826 31 L CB -0.100 41.978 42.059 0.032 0.000 0.941 31 L HN 0.335 nan 8.230 nan 0.000 0.451 32 L N -1.418 119.829 121.223 0.041 0.000 3.360 32 L HA 0.205 4.545 4.340 0.000 0.000 0.303 32 L C -0.112 176.791 176.870 0.054 0.000 1.218 32 L CA 0.173 55.040 54.840 0.045 0.000 1.059 32 L CB 0.461 42.540 42.059 0.034 0.000 1.468 32 L HN -0.006 nan 8.230 nan 0.000 0.614 33 D N 1.721 122.151 120.400 0.050 0.000 2.428 33 D HA 0.589 5.229 4.640 0.000 0.000 0.221 33 D C 0.007 176.342 176.300 0.058 0.000 1.123 33 D CA 0.578 54.606 54.000 0.046 0.000 0.869 33 D CB 0.535 41.356 40.800 0.034 0.000 1.032 33 D HN 0.324 nan 8.370 nan 0.000 0.506 34 A N 3.348 126.209 122.820 0.068 0.000 2.432 34 A HA -0.069 4.251 4.320 0.000 0.000 0.685 34 A C 0.731 178.385 177.584 0.117 0.000 0.140 34 A CA -0.552 51.535 52.037 0.083 0.000 0.037 34 A CB -0.580 18.478 19.000 0.097 0.000 3.966 34 A HN 0.362 nan 8.150 nan 0.000 0.547 35 Q N 0.590 120.453 119.800 0.104 0.000 2.226 35 Q HA -0.139 4.201 4.340 0.000 0.000 0.204 35 Q C 2.126 178.344 176.000 0.364 0.000 0.975 35 Q CA 2.141 58.044 55.803 0.168 0.000 0.866 35 Q CB -0.208 28.426 28.738 -0.173 0.000 0.915 35 Q HN 1.421 nan 8.270 nan 0.000 0.440 36 S N -1.199 114.701 115.700 0.334 0.000 2.556 36 S HA 0.385 4.855 4.470 0.000 0.000 0.216 36 S C 0.770 175.471 174.600 0.167 0.000 0.970 36 S CA -0.037 58.331 58.200 0.281 0.000 0.912 36 S CB 0.208 63.557 63.200 0.248 0.000 0.790 36 S HN 0.248 nan 8.310 nan 0.000 0.504 37 A N 2.988 125.895 122.820 0.144 0.000 2.483 37 A HA 0.527 4.847 4.320 0.000 0.000 0.238 37 A C -2.544 175.091 177.584 0.084 0.000 1.070 37 A CA -1.292 50.803 52.037 0.097 0.000 0.770 37 A CB -0.421 18.628 19.000 0.081 0.000 1.008 37 A HN 0.310 nan 8.150 nan 0.000 0.497 38 P HA 0.313 nan 4.420 nan 0.000 0.271 38 P C 0.431 177.758 177.300 0.044 0.000 1.216 38 P CA 0.169 63.300 63.100 0.053 0.000 0.771 38 P CB 0.343 32.068 31.700 0.043 0.000 0.864 39 L N -1.480 119.766 121.223 0.039 0.000 4.892 39 L HA -0.231 4.109 4.340 0.000 0.000 0.403 39 L C 0.739 177.604 176.870 -0.009 0.000 0.913 39 L CA 0.385 55.238 54.840 0.023 0.000 1.653 39 L CB -1.248 40.823 42.059 0.021 0.000 1.780 39 L HN 0.405 nan 8.230 nan 0.000 0.597 40 R N 2.305 122.808 120.500 0.005 0.000 2.612 40 R HA 0.436 4.776 4.340 0.000 0.000 0.273 40 R C -0.393 175.840 176.300 -0.112 0.000 1.376 40 R CA 0.212 56.280 56.100 -0.054 0.000 1.171 40 R CB 0.227 30.564 30.300 0.062 0.000 1.151 40 R HN 0.211 nan 8.270 nan 0.000 0.560 41 V N 0.843 120.607 119.914 -0.250 0.000 2.841 41 V HA 0.568 4.688 4.120 0.000 0.000 0.310 41 V C -1.282 174.636 176.094 -0.295 0.000 1.090 41 V CA -1.143 61.075 62.300 -0.138 0.000 0.930 41 V CB 1.751 33.580 31.823 0.010 0.000 1.014 41 V HN 0.417 nan 8.190 nan 0.000 0.425 42 Y N 2.550 122.874 120.300 0.040 0.000 2.388 42 Y HA 0.622 5.172 4.550 0.000 0.000 0.328 42 Y C 0.396 176.312 175.900 0.027 0.000 0.963 42 Y CA -1.006 57.101 58.100 0.012 0.000 1.240 42 Y CB 1.804 40.235 38.460 -0.049 0.000 1.118 42 Y HN 0.601 nan 8.280 nan 0.000 0.484 43 V N 3.876 123.880 119.914 0.149 0.000 2.694 43 V HA -0.075 4.045 4.120 0.000 0.000 0.306 43 V C 0.783 176.913 176.094 0.060 0.000 1.054 43 V CA 0.660 63.015 62.300 0.092 0.000 1.161 43 V CB 0.960 32.830 31.823 0.078 0.000 0.916 43 V HN 0.914 nan 8.190 nan 0.000 0.490 44 E N 2.226 122.436 120.200 0.017 0.000 2.228 44 E HA 0.217 4.567 4.350 0.000 0.000 0.197 44 E C 0.389 176.968 176.600 -0.035 0.000 0.909 44 E CA 0.201 56.573 56.400 -0.046 0.000 0.911 44 E CB 0.863 30.545 29.700 -0.031 0.000 0.887 44 E HN 0.793 nan 8.360 nan 0.000 0.481 45 E N 0.327 120.542 120.200 0.026 0.000 2.363 45 E HA 0.271 4.621 4.350 0.000 0.000 0.281 45 E C -1.939 174.702 176.600 0.069 0.000 0.953 45 E CA -0.508 55.929 56.400 0.061 0.000 0.778 45 E CB 1.581 31.279 29.700 -0.002 0.000 1.220 45 E HN -0.134 nan 8.360 nan 0.000 0.431 46 L N 3.325 124.639 121.223 0.151 0.000 2.322 46 L HA 0.471 4.811 4.340 0.000 0.000 0.281 46 L C -0.652 176.237 176.870 0.031 0.000 1.014 46 L CA -0.404 54.463 54.840 0.045 0.000 0.815 46 L CB 1.335 43.433 42.059 0.066 0.000 1.247 46 L HN 0.404 nan 8.230 nan 0.000 0.421 47 K N 5.166 125.548 120.400 -0.030 0.000 2.646 47 K HA 0.385 4.705 4.320 0.000 0.000 0.210 47 K C -2.547 174.028 176.600 -0.042 0.000 1.020 47 K CA -1.521 54.751 56.287 -0.024 0.000 1.040 47 K CB 1.874 34.358 32.500 -0.027 0.000 1.253 47 K HN 0.290 nan 8.250 nan 0.000 0.532 48 P HA 0.016 nan 4.420 nan 0.000 0.273 48 P C -0.065 177.227 177.300 -0.014 0.000 1.250 48 P CA -0.029 63.053 63.100 -0.029 0.000 0.793 48 P CB 0.578 32.279 31.700 0.002 0.000 1.011 49 T N -4.117 110.436 114.554 -0.001 0.000 2.912 49 T HA 0.465 4.815 4.350 0.000 0.000 0.288 49 T C -2.145 172.567 174.700 0.019 0.000 1.030 49 T CA -2.185 59.919 62.100 0.007 0.000 1.020 49 T CB 1.145 70.018 68.868 0.007 0.000 1.056 49 T HN 0.073 nan 8.240 nan 0.000 0.480 50 P HA 0.081 nan 4.420 nan 0.000 0.219 50 P C 1.499 178.812 177.300 0.023 0.000 1.146 50 P CA 0.855 63.964 63.100 0.015 0.000 0.808 50 P CB -0.273 31.433 31.700 0.009 0.000 0.779 51 G N -1.417 107.399 108.800 0.026 0.000 3.026 51 G HA2 0.251 4.211 3.960 0.000 0.000 0.208 51 G HA3 0.251 4.211 3.960 0.000 0.000 0.208 51 G C 1.104 176.035 174.900 0.052 0.000 1.169 51 G CA 0.371 45.490 45.100 0.032 0.000 0.788 51 G HN 0.413 nan 8.290 nan 0.000 0.533 52 G N -0.171 108.671 108.800 0.070 0.000 2.157 52 G HA2 -0.239 3.721 3.960 0.000 0.000 0.248 52 G HA3 -0.239 3.721 3.960 0.000 0.000 0.248 52 G C 0.032 175.056 174.900 0.206 0.000 0.979 52 G CA 0.133 45.308 45.100 0.125 0.000 0.650 52 G HN 0.453 nan 8.290 nan 0.000 0.529 53 D N -0.508 119.968 120.400 0.127 0.000 2.377 53 D HA 0.613 5.253 4.640 0.000 0.000 0.245 53 D C 0.174 176.463 176.300 -0.019 0.000 1.196 53 D CA -0.021 54.043 54.000 0.106 0.000 0.962 53 D CB 1.701 42.533 40.800 0.054 0.000 1.127 53 D HN 0.288 nan 8.370 nan 0.000 0.471 54 L N 0.714 121.838 121.223 -0.164 0.000 2.491 54 L HA 0.214 4.554 4.340 0.000 0.000 0.267 54 L C -0.692 176.039 176.870 -0.230 0.000 0.971 54 L CA -0.549 54.117 54.840 -0.290 0.000 0.857 54 L CB 1.677 43.337 42.059 -0.666 0.000 1.226 54 L HN 0.308 nan 8.230 nan 0.000 0.408 55 E N 4.382 124.494 120.200 -0.147 0.000 2.259 55 E HA 0.413 4.763 4.350 0.000 0.000 0.281 55 E C -0.908 175.610 176.600 -0.137 0.000 1.037 55 E CA -0.439 55.892 56.400 -0.115 0.000 0.854 55 E CB 1.048 30.707 29.700 -0.069 0.000 1.051 55 E HN 0.589 nan 8.360 nan 0.000 0.409 56 I N 4.997 125.481 120.570 -0.144 0.000 2.378 56 I HA 0.319 4.489 4.170 0.000 0.000 0.291 56 I C -1.716 174.348 176.117 -0.088 0.000 0.992 56 I CA -0.580 60.629 61.300 -0.152 0.000 1.154 56 I CB 0.972 38.824 38.000 -0.246 0.000 1.315 56 I HN 0.553 nan 8.210 nan 0.000 0.448 57 L N 8.227 129.413 121.223 -0.062 0.000 2.280 57 L HA 0.553 4.893 4.340 0.000 0.000 0.287 57 L C -0.906 175.956 176.870 -0.013 0.000 1.023 57 L CA -0.845 53.977 54.840 -0.031 0.000 0.819 57 L CB 1.243 43.288 42.059 -0.023 0.000 1.212 57 L HN 0.651 nan 8.230 nan 0.000 0.420 58 L N 2.149 123.375 121.223 0.006 0.000 2.303 58 L HA 0.722 5.062 4.340 0.000 0.000 0.256 58 L C -0.942 175.966 176.870 0.063 0.000 1.034 58 L CA -0.794 54.071 54.840 0.042 0.000 0.832 58 L CB 1.719 43.807 42.059 0.049 0.000 1.403 58 L HN 0.447 nan 8.230 nan 0.000 0.419 59 Q N -0.215 119.654 119.800 0.114 0.000 2.377 59 Q HA 0.694 5.034 4.340 0.000 0.000 0.271 59 Q C -1.269 174.858 176.000 0.212 0.000 1.077 59 Q CA -0.792 55.089 55.803 0.130 0.000 0.820 59 Q CB 2.875 31.679 28.738 0.110 0.000 1.347 59 Q HN 0.548 nan 8.270 nan 0.000 0.444 60 K N 1.158 121.664 120.400 0.176 0.000 2.345 60 K HA 0.311 4.631 4.320 0.000 0.000 0.255 60 K C -1.628 175.108 176.600 0.227 0.000 0.934 60 K CA -0.757 55.662 56.287 0.220 0.000 0.801 60 K CB 1.306 33.887 32.500 0.135 0.000 1.137 60 K HN 0.647 nan 8.250 nan 0.000 0.424 61 W N 5.219 126.587 121.300 0.115 0.000 2.303 61 W HA 0.083 4.743 4.660 -0.000 0.000 0.318 61 W C -0.572 175.978 176.519 0.052 0.000 1.362 61 W CA 0.477 57.859 57.345 0.063 0.000 1.234 61 W CB 0.407 29.905 29.460 0.064 0.000 1.248 61 W HN 0.529 nan 8.180 nan 0.000 0.546 62 E N 2.640 122.475 120.200 -0.608 0.000 2.407 62 E HA 0.356 4.706 4.350 0.000 0.000 0.279 62 E C 0.305 176.448 176.600 -0.761 0.000 1.012 62 E CA -0.327 55.659 56.400 -0.690 0.000 0.800 62 E CB 0.644 30.181 29.700 -0.272 0.000 1.276 62 E HN 0.574 nan 8.360 nan 0.000 0.452 63 N N -0.147 118.174 118.700 -0.631 0.000 2.863 63 N HA -0.223 4.517 4.740 0.000 0.000 0.245 63 N C 1.155 176.419 175.510 -0.411 0.000 1.001 63 N CA 1.737 54.544 53.050 -0.405 0.000 0.901 63 N CB -1.996 36.342 38.487 -0.248 0.000 1.124 63 N HN 1.956 nan 8.380 nan 0.000 0.582 64 G N -4.629 103.723 108.800 -0.747 0.000 2.165 64 G HA2 0.499 4.459 3.960 0.000 0.000 0.226 64 G HA3 0.499 4.459 3.960 0.000 0.000 0.226 64 G C 0.113 174.960 174.900 -0.088 0.000 1.035 64 G CA 1.661 46.622 45.100 -0.232 0.000 0.744 64 G HN 2.496 nan 8.290 nan 0.000 0.501 65 K N -1.855 118.311 120.400 -0.391 0.000 2.607 65 K HA 0.748 5.068 4.320 0.000 0.000 0.287 65 K C -0.244 176.301 176.600 -0.091 0.000 0.996 65 K CA 0.048 56.272 56.287 -0.106 0.000 0.876 65 K CB 0.937 nan 32.500 nan 0.000 1.496 65 K HN 1.118 nan 8.250 nan 0.000 0.415 66 c N 1.763 120.388 118.600 0.041 0.000 2.307 66 c HA 0.865 5.435 4.570 0.000 0.000 0.340 66 c C 0.710 174.809 174.090 0.016 0.000 1.275 66 c CA -0.262 56.107 56.329 0.067 0.000 1.811 66 c CB -0.009 42.547 42.510 0.076 0.000 2.372 66 c HN 0.975 nan 8.230 nan 0.000 0.531 67 A N 3.716 126.547 122.820 0.018 0.000 2.318 67 A HA 0.557 4.877 4.320 0.000 0.000 0.317 67 A C -0.471 177.127 177.584 0.023 0.000 1.159 67 A CA -0.340 51.698 52.037 0.003 0.000 0.799 67 A CB 0.587 19.575 19.000 -0.020 0.000 1.194 67 A HN 0.873 nan 8.150 nan 0.000 0.479 68 Q N 1.427 121.235 119.800 0.013 0.000 2.288 68 Q HA 0.274 4.614 4.340 0.000 0.000 0.254 68 Q C -0.855 175.153 176.000 0.012 0.000 0.932 68 Q CA 0.181 55.993 55.803 0.016 0.000 0.902 68 Q CB 0.725 29.466 28.738 0.006 0.000 1.203 68 Q HN 0.587 nan 8.270 nan 0.000 0.415 69 K N 3.671 124.080 120.400 0.015 0.000 2.463 69 K HA 0.332 4.652 4.320 0.000 0.000 0.255 69 K C -1.155 175.445 176.600 -0.001 0.000 0.942 69 K CA -0.560 55.732 56.287 0.009 0.000 0.814 69 K CB 1.562 34.073 32.500 0.019 0.000 1.122 69 K HN 0.440 nan 8.250 nan 0.000 0.425 70 K N 3.760 124.155 120.400 -0.008 0.000 2.201 70 K HA 0.467 4.787 4.320 0.000 0.000 0.278 70 K C -0.149 176.438 176.600 -0.022 0.000 1.027 70 K CA -0.440 55.836 56.287 -0.018 0.000 0.909 70 K CB 1.191 33.681 32.500 -0.017 0.000 1.062 70 K HN 0.440 nan 8.250 nan 0.000 0.465 71 I N 4.650 125.198 120.570 -0.036 0.000 2.468 71 I HA 0.281 4.451 4.170 0.000 0.000 0.285 71 I C -0.529 175.553 176.117 -0.059 0.000 1.039 71 I CA -0.766 60.510 61.300 -0.041 0.000 1.074 71 I CB 1.474 39.446 38.000 -0.047 0.000 1.228 71 I HN 0.409 nan 8.210 nan 0.000 0.436 72 I N 5.864 126.410 120.570 -0.041 0.000 2.325 72 I HA 0.489 4.659 4.170 0.000 0.000 0.291 72 I C 0.453 176.547 176.117 -0.039 0.000 1.019 72 I CA -0.160 61.113 61.300 -0.044 0.000 1.302 72 I CB 1.339 39.327 38.000 -0.022 0.000 1.401 72 I HN 0.570 nan 8.210 nan 0.000 0.485 73 A N 6.690 129.467 122.820 -0.072 0.000 2.267 73 A HA 0.540 4.860 4.320 0.000 0.000 0.315 73 A C -0.264 177.360 177.584 0.067 0.000 1.297 73 A CA -0.665 51.352 52.037 -0.033 0.000 0.865 73 A CB 0.303 19.200 19.000 -0.171 0.000 1.165 73 A HN 0.757 nan 8.150 nan 0.000 0.513 74 E N 1.893 122.179 120.200 0.143 0.000 2.266 74 E HA 0.310 4.660 4.350 0.000 0.000 0.277 74 E C -0.282 176.466 176.600 0.247 0.000 1.018 74 E CA -1.015 55.483 56.400 0.163 0.000 0.840 74 E CB 1.089 30.839 29.700 0.083 0.000 1.082 74 E HN 0.306 nan 8.360 nan 0.000 0.395 75 K N 1.439 121.973 120.400 0.224 0.000 2.600 75 K HA -0.023 4.297 4.320 0.000 0.000 0.280 75 K C 0.197 176.779 176.600 -0.030 0.000 0.971 75 K CA 0.907 57.232 56.287 0.063 0.000 1.053 75 K CB 0.029 32.559 32.500 0.051 0.000 0.856 75 K HN 0.782 nan 8.250 nan 0.000 0.495 76 T N -1.202 113.269 114.554 -0.139 0.000 2.724 76 T HA 0.574 4.924 4.350 0.000 0.000 0.274 76 T C 1.579 176.215 174.700 -0.106 0.000 0.984 76 T CA 0.118 62.157 62.100 -0.100 0.000 1.024 76 T CB 1.077 69.887 68.868 -0.098 0.000 1.320 76 T HN 0.567 nan 8.240 nan 0.000 0.555 77 E N 0.078 120.232 120.200 -0.076 0.000 2.097 77 E HA 0.014 4.364 4.350 0.000 0.000 0.196 77 E C 1.035 177.587 176.600 -0.081 0.000 1.000 77 E CA 1.372 57.734 56.400 -0.063 0.000 0.804 77 E CB -0.732 28.941 29.700 -0.045 0.000 0.740 77 E HN 0.616 nan 8.360 nan 0.000 0.454 78 I N 0.522 121.025 120.570 -0.112 0.000 2.331 78 I HA 0.243 4.413 4.170 0.000 0.000 0.292 78 I C -1.904 174.094 176.117 -0.198 0.000 0.998 78 I CA -3.041 58.188 61.300 -0.119 0.000 1.267 78 I CB 1.090 39.031 38.000 -0.098 0.000 1.386 78 I HN -0.114 nan 8.210 nan 0.000 0.476 79 P HA -0.096 nan 4.420 nan 0.000 0.219 79 P C 1.068 178.185 177.300 -0.305 0.000 1.146 79 P CA 1.165 64.158 63.100 -0.178 0.000 0.808 79 P CB 0.476 32.143 31.700 -0.054 0.000 0.779 80 A N -1.572 121.114 122.820 -0.224 0.000 2.308 80 A HA 0.220 4.540 4.320 0.000 0.000 0.217 80 A C 0.605 178.073 177.584 -0.193 0.000 1.216 80 A CA 0.254 52.218 52.037 -0.121 0.000 0.864 80 A CB 0.011 19.002 19.000 -0.015 0.000 0.902 80 A HN 0.028 nan 8.150 nan 0.000 0.499 81 V N 0.631 120.300 119.914 -0.407 0.000 2.448 81 V HA 0.566 4.686 4.120 0.000 0.000 0.295 81 V C -1.089 174.707 176.094 -0.497 0.000 1.025 81 V CA -0.459 61.683 62.300 -0.263 0.000 0.859 81 V CB 0.914 32.659 31.823 -0.131 0.000 0.988 81 V HN 0.319 nan 8.190 nan 0.000 0.431 82 F N 1.930 121.878 119.950 -0.004 0.000 2.563 82 F HA 0.607 5.134 4.527 0.000 0.000 0.316 82 F C 0.117 175.914 175.800 -0.006 0.000 1.076 82 F CA -0.928 57.065 58.000 -0.012 0.000 0.921 82 F CB 2.227 41.209 39.000 -0.031 0.000 1.209 82 F HN 0.287 nan 8.300 nan 0.000 0.462 83 K N 4.081 124.583 120.400 0.171 0.000 2.213 83 K HA 0.827 5.147 4.320 0.000 0.000 0.270 83 K C -0.844 175.807 176.600 0.086 0.000 1.002 83 K CA -0.360 55.985 56.287 0.097 0.000 0.868 83 K CB 0.411 32.946 32.500 0.059 0.000 1.093 83 K HN 0.666 nan 8.250 nan 0.000 0.454 84 I N -0.797 119.811 120.570 0.064 0.000 3.170 84 I HA 0.690 4.860 4.170 0.000 0.000 0.312 84 I C -0.521 175.616 176.117 0.033 0.000 1.085 84 I CA -0.799 60.525 61.300 0.040 0.000 0.999 84 I CB 2.534 40.553 38.000 0.030 0.000 1.233 84 I HN 0.562 nan 8.210 nan 0.000 0.467 85 D N 1.985 122.399 120.400 0.023 0.000 2.846 85 D HA 0.687 5.327 4.640 0.000 0.000 0.279 85 D C -1.180 175.130 176.300 0.017 0.000 1.222 85 D CA 0.055 54.068 54.000 0.021 0.000 0.769 85 D CB 1.017 41.828 40.800 0.018 0.000 1.299 85 D HN 1.005 nan 8.370 nan 0.000 0.537 86 A N 0.891 123.724 122.820 0.021 0.000 2.606 86 A HA 0.621 4.941 4.320 0.000 0.000 0.293 86 A C 0.052 177.652 177.584 0.027 0.000 1.082 86 A CA -0.625 51.423 52.037 0.019 0.000 0.685 86 A CB 0.662 19.670 19.000 0.013 0.000 1.284 86 A HN 0.401 nan 8.150 nan 0.000 0.408 87 L N 0.281 121.521 121.223 0.028 0.000 3.737 87 L HA -0.316 4.024 4.340 0.000 0.000 0.418 87 L C 0.514 177.404 176.870 0.033 0.000 1.216 87 L CA 0.805 55.664 54.840 0.033 0.000 0.915 87 L CB -2.100 39.984 42.059 0.042 0.000 1.834 87 L HN 1.011 nan 8.230 nan 0.000 0.943 88 N N -1.585 117.131 118.700 0.028 0.000 2.661 88 N HA -0.207 4.533 4.740 0.000 0.000 0.249 88 N C 0.202 175.730 175.510 0.030 0.000 1.142 88 N CA 1.245 54.311 53.050 0.026 0.000 0.727 88 N CB -0.315 38.187 38.487 0.024 0.000 1.099 88 N HN 0.601 nan 8.380 nan 0.000 0.558 89 E N -0.034 120.187 120.200 0.035 0.000 2.232 89 E HA 0.318 4.668 4.350 0.000 0.000 0.264 89 E C 0.746 177.371 176.600 0.040 0.000 0.973 89 E CA -0.464 55.961 56.400 0.042 0.000 0.849 89 E CB 1.072 30.805 29.700 0.055 0.000 1.198 89 E HN 0.438 nan 8.360 nan 0.000 0.407 90 N N -1.739 116.988 118.700 0.044 0.000 2.118 90 N HA 0.081 4.821 4.740 0.000 0.000 0.226 90 N C -0.366 175.177 175.510 0.054 0.000 1.305 90 N CA -0.162 52.914 53.050 0.043 0.000 0.890 90 N CB 0.502 39.009 38.487 0.033 0.000 1.118 90 N HN 0.297 nan 8.380 nan 0.000 0.511 91 K N 0.459 120.899 120.400 0.066 0.000 2.482 91 K HA 0.746 5.066 4.320 0.000 0.000 0.251 91 K C -1.411 175.260 176.600 0.118 0.000 0.936 91 K CA -0.701 55.636 56.287 0.084 0.000 0.791 91 K CB 1.738 34.276 32.500 0.064 0.000 1.213 91 K HN 0.034 nan 8.250 nan 0.000 0.428 92 V N 3.426 123.433 119.914 0.155 0.000 2.370 92 V HA 0.528 4.648 4.120 0.000 0.000 0.283 92 V C -0.911 175.326 176.094 0.239 0.000 1.023 92 V CA -0.979 61.441 62.300 0.200 0.000 0.857 92 V CB 1.329 33.221 31.823 0.115 0.000 0.985 92 V HN 0.729 nan 8.190 nan 0.000 0.443 93 L N 6.217 127.578 121.223 0.231 0.000 2.324 93 L HA 0.443 4.784 4.340 0.000 0.000 0.274 93 L C 0.012 177.013 176.870 0.218 0.000 1.012 93 L CA -0.581 54.368 54.840 0.182 0.000 0.859 93 L CB 1.126 43.254 42.059 0.115 0.000 1.224 93 L HN 0.328 nan 8.230 nan 0.000 0.429 94 V N 4.750 124.793 119.914 0.215 0.000 2.450 94 V HA -0.044 4.076 4.120 0.000 0.000 0.281 94 V C 1.522 177.685 176.094 0.115 0.000 1.019 94 V CA -0.006 62.397 62.300 0.172 0.000 1.062 94 V CB 1.238 33.146 31.823 0.141 0.000 0.979 94 V HN 0.550 nan 8.190 nan 0.000 0.477 95 L N 3.294 124.586 121.223 0.115 0.000 2.162 95 L HA 0.306 4.646 4.340 0.000 0.000 0.205 95 L C 0.662 177.576 176.870 0.074 0.000 1.086 95 L CA 1.274 56.168 54.840 0.090 0.000 0.778 95 L CB -0.378 41.744 42.059 0.105 0.000 0.928 95 L HN 0.855 nan 8.230 nan 0.000 0.446 96 D N -2.867 117.568 120.400 0.057 0.000 2.751 96 D HA 0.359 4.999 4.640 0.000 0.000 0.236 96 D C -1.091 175.114 176.300 -0.159 0.000 1.196 96 D CA -0.134 53.880 54.000 0.024 0.000 0.741 96 D CB 1.266 42.181 40.800 0.191 0.000 1.474 96 D HN -0.152 nan 8.370 nan 0.000 0.452 97 T N 0.428 114.721 114.554 -0.435 0.000 2.830 97 T HA 0.471 4.821 4.350 0.000 0.000 0.322 97 T C -1.389 172.743 174.700 -0.945 0.000 1.501 97 T CA -0.410 61.165 62.100 -0.875 0.000 1.036 97 T CB 1.161 69.618 68.868 -0.683 0.000 1.379 97 T HN 0.381 nan 8.240 nan 0.000 0.493 98 D N 1.106 120.931 120.400 -0.959 0.000 2.501 98 D HA 0.181 4.821 4.640 0.000 0.000 0.224 98 D C 0.674 176.904 176.300 -0.116 0.000 1.202 98 D CA -0.239 53.518 54.000 -0.405 0.000 0.829 98 D CB -0.492 40.261 40.800 -0.078 0.000 1.023 98 D HN 0.670 nan 8.370 nan 0.000 0.499 99 Y N -0.032 120.273 120.300 0.009 0.000 3.062 99 Y HA -0.397 4.153 4.550 -0.000 0.000 0.481 99 Y C 1.570 177.525 175.900 0.092 0.000 1.129 99 Y CA 1.845 60.022 58.100 0.129 0.000 2.748 99 Y CB -1.441 37.059 38.460 0.068 0.000 0.834 99 Y HN 0.156 nan 8.280 nan 0.000 0.534 100 K N -0.216 120.288 120.400 0.174 0.000 2.354 100 K HA 0.318 4.638 4.320 0.000 0.000 0.194 100 K C 1.935 178.561 176.600 0.043 0.000 1.038 100 K CA 0.983 57.309 56.287 0.065 0.000 1.052 100 K CB 0.338 32.884 32.500 0.077 0.000 0.861 100 K HN 0.473 nan 8.250 nan 0.000 0.535 101 K N 0.017 120.500 120.400 0.138 0.000 2.625 101 K HA 0.166 4.486 4.320 0.000 0.000 0.202 101 K C 0.057 176.900 176.600 0.405 0.000 1.412 101 K CA 0.553 56.967 56.287 0.212 0.000 0.989 101 K CB -0.012 32.634 32.500 0.244 0.000 1.682 101 K HN 0.236 nan 8.250 nan 0.000 0.496 102 Y N -1.135 119.348 120.300 0.304 0.000 2.536 102 Y HA 0.794 5.344 4.550 -0.000 0.000 0.347 102 Y C -0.787 175.231 175.900 0.196 0.000 1.000 102 Y CA -2.116 56.163 58.100 0.298 0.000 1.051 102 Y CB 1.706 40.248 38.460 0.138 0.000 1.259 102 Y HN 0.135 nan 8.280 nan 0.000 0.468 103 L N 4.704 125.921 121.223 -0.010 0.000 2.476 103 L HA 0.545 4.885 4.340 0.000 0.000 0.269 103 L C -1.858 174.982 176.870 -0.049 0.000 0.965 103 L CA -0.586 54.069 54.840 -0.309 0.000 0.845 103 L CB 1.564 43.099 42.059 -0.874 0.000 1.259 103 L HN 0.818 nan 8.230 nan 0.000 0.403 104 L N 5.166 126.438 121.223 0.081 0.000 2.343 104 L HA 0.661 5.002 4.340 0.000 0.000 0.275 104 L C -0.504 176.477 176.870 0.185 0.000 1.056 104 L CA -0.578 54.348 54.840 0.144 0.000 0.804 104 L CB 1.406 43.607 42.059 0.237 0.000 1.203 104 L HN 0.669 nan 8.230 nan 0.000 0.440 105 F N 0.429 120.387 119.950 0.013 0.000 2.877 105 F HA 0.771 5.298 4.527 -0.000 0.000 0.319 105 F C -1.377 174.453 175.800 0.050 0.000 1.174 105 F CA -1.166 56.838 58.000 0.007 0.000 0.903 105 F CB 1.236 40.200 39.000 -0.061 0.000 1.357 105 F HN 0.424 nan 8.300 nan 0.000 0.472 106 c N 1.567 120.249 118.600 0.137 0.000 3.239 106 c HA 0.865 5.435 4.570 0.000 0.000 0.317 106 c C -0.877 173.350 174.090 0.229 0.000 1.310 106 c CA -0.882 55.452 56.329 0.009 0.000 1.371 106 c CB 1.826 44.357 42.510 0.034 0.000 1.714 106 c HN 1.021 nan 8.230 nan 0.000 0.473 107 M N 1.528 121.206 119.600 0.130 0.000 2.484 107 M HA 0.895 5.375 4.480 0.000 0.000 0.289 107 M C -1.242 175.110 176.300 0.087 0.000 1.206 107 M CA -0.248 55.150 55.300 0.163 0.000 0.892 107 M CB 2.385 35.113 32.600 0.213 0.000 1.712 107 M HN 0.861 nan 8.290 nan 0.000 0.462 108 E N 0.862 121.109 120.200 0.078 0.000 2.409 108 E HA 0.347 4.697 4.350 0.000 0.000 0.280 108 E C -2.005 174.624 176.600 0.047 0.000 1.079 108 E CA -1.030 55.402 56.400 0.052 0.000 0.840 108 E CB 1.463 31.189 29.700 0.043 0.000 1.309 108 E HN 0.742 nan 8.360 nan 0.000 0.447 109 N N 1.051 119.773 118.700 0.037 0.000 2.426 109 N HA 0.068 4.808 4.740 0.000 0.000 0.257 109 N C 0.599 176.125 175.510 0.026 0.000 1.002 109 N CA 0.322 53.390 53.050 0.031 0.000 0.942 109 N CB 1.565 40.068 38.487 0.027 0.000 1.112 109 N HN 0.611 nan 8.380 nan 0.000 0.499 110 S N 2.525 118.240 115.700 0.025 0.000 2.440 110 S HA -0.158 4.312 4.470 0.000 0.000 0.238 110 S C 1.793 176.402 174.600 0.016 0.000 1.010 110 S CA 0.926 59.138 58.200 0.020 0.000 0.972 110 S CB -0.091 63.120 63.200 0.018 0.000 0.774 110 S HN 0.577 nan 8.310 nan 0.000 0.501 111 A N 2.057 124.887 122.820 0.016 0.000 2.015 111 A HA -0.002 4.318 4.320 0.000 0.000 0.219 111 A C 1.426 179.018 177.584 0.013 0.000 1.163 111 A CA 1.192 53.237 52.037 0.014 0.000 0.646 111 A CB -0.243 18.765 19.000 0.014 0.000 0.806 111 A HN 0.780 nan 8.150 nan 0.000 0.448 112 E N -1.270 118.940 120.200 0.015 0.000 3.428 112 E HA 0.194 4.544 4.350 0.000 0.000 0.286 112 E C -2.626 173.985 176.600 0.017 0.000 1.204 112 E CA -1.275 55.134 56.400 0.015 0.000 1.015 112 E CB 0.490 30.199 29.700 0.015 0.000 1.370 112 E HN 0.143 nan 8.360 nan 0.000 0.391 113 P HA -0.157 nan 4.420 nan 0.000 0.216 113 P C 1.075 178.385 177.300 0.017 0.000 1.150 113 P CA 1.249 64.359 63.100 0.018 0.000 0.843 113 P CB 0.402 32.111 31.700 0.015 0.000 0.787 114 E N -0.597 119.613 120.200 0.016 0.000 2.015 114 E HA -0.157 4.193 4.350 0.000 0.000 0.191 114 E C 2.009 178.625 176.600 0.027 0.000 0.991 114 E CA 0.811 57.222 56.400 0.018 0.000 0.802 114 E CB -0.385 29.327 29.700 0.021 0.000 0.759 114 E HN 0.207 nan 8.360 nan 0.000 0.447 115 Q N -0.176 119.641 119.800 0.028 0.000 2.515 115 Q HA 0.026 4.366 4.340 0.000 0.000 0.212 115 Q C 1.278 177.295 176.000 0.029 0.000 0.970 115 Q CA 0.496 56.319 55.803 0.032 0.000 0.941 115 Q CB 0.585 29.337 28.738 0.024 0.000 0.998 115 Q HN 0.022 nan 8.270 nan 0.000 0.518 116 S N -0.398 115.318 115.700 0.027 0.000 2.578 116 S HA 0.147 4.617 4.470 0.000 0.000 0.228 116 S C 0.173 174.789 174.600 0.026 0.000 1.022 116 S CA -0.407 57.809 58.200 0.027 0.000 0.967 116 S CB 0.399 63.616 63.200 0.027 0.000 0.914 116 S HN 0.193 nan 8.310 nan 0.000 0.515 117 L N 2.859 124.094 121.223 0.020 0.000 2.367 117 L HA 0.670 5.010 4.340 0.000 0.000 0.275 117 L C -0.377 176.494 176.870 0.001 0.000 1.129 117 L CA 0.166 55.012 54.840 0.011 0.000 0.839 117 L CB 0.864 42.923 42.059 -0.000 0.000 1.133 117 L HN 0.109 nan 8.230 nan 0.000 0.453 118 A N 4.561 127.375 122.820 -0.010 0.000 2.427 118 A HA 0.708 5.028 4.320 0.000 0.000 0.298 118 A C -1.114 176.410 177.584 -0.099 0.000 1.036 118 A CA -0.581 51.434 52.037 -0.036 0.000 0.701 118 A CB 0.934 19.919 19.000 -0.025 0.000 1.250 118 A HN 0.739 nan 8.150 nan 0.000 0.412 119 c N 1.016 119.564 118.600 -0.088 0.000 2.614 119 c HA 0.868 5.438 4.570 0.000 0.000 0.320 119 c C -0.202 173.839 174.090 -0.082 0.000 1.200 119 c CA -0.512 55.742 56.329 -0.126 0.000 1.700 119 c CB 1.591 44.121 42.510 0.032 0.000 2.275 119 c HN 0.900 nan 8.230 nan 0.000 0.492 120 Q N 0.070 119.642 119.800 -0.380 0.000 2.379 120 Q HA 0.400 4.740 4.340 0.000 0.000 0.278 120 Q C -1.384 174.231 176.000 -0.642 0.000 1.068 120 Q CA -0.390 55.091 55.803 -0.537 0.000 0.816 120 Q CB 2.423 30.788 28.738 -0.622 0.000 1.387 120 Q HN 0.828 nan 8.270 nan 0.000 0.413 121 C N 3.796 122.471 119.300 -1.041 0.000 2.285 121 C HA 0.604 5.064 4.460 0.000 0.000 0.335 121 C C -0.414 174.457 174.990 -0.199 0.000 1.267 121 C CA -0.290 58.354 59.018 -0.624 0.000 1.762 121 C CB -1.052 26.178 27.740 -0.849 0.000 2.365 121 C HN 0.627 nan 8.230 nan 0.000 0.527 122 L N 6.937 128.144 121.223 -0.026 0.000 2.334 122 L HA 0.876 5.216 4.340 0.000 0.000 0.272 122 L C 0.017 177.104 176.870 0.361 0.000 1.020 122 L CA -0.541 54.380 54.840 0.135 0.000 0.812 122 L CB 1.551 43.580 42.059 -0.049 0.000 1.264 122 L HN 0.580 nan 8.230 nan 0.000 0.439 123 V N -1.259 118.990 119.914 0.558 0.000 3.130 123 V HA 0.568 4.688 4.120 0.000 0.000 0.310 123 V C 0.301 176.717 176.094 0.536 0.000 1.158 123 V CA -0.931 61.705 62.300 0.561 0.000 1.029 123 V CB 2.290 34.300 31.823 0.312 0.000 1.057 123 V HN 0.667 nan 8.190 nan 0.000 0.436 124 R N 0.569 121.178 120.500 0.182 0.000 2.173 124 R HA 0.180 4.520 4.340 0.000 0.000 0.208 124 R C 0.891 177.276 176.300 0.141 0.000 1.035 124 R CA 1.234 57.268 56.100 -0.110 0.000 1.004 124 R CB -0.071 30.048 30.300 -0.302 0.000 0.917 124 R HN 0.997 nan 8.270 nan 0.000 0.462 125 T N -0.733 113.905 114.554 0.140 0.000 2.912 125 T HA 0.426 4.776 4.350 0.000 0.000 0.288 125 T C -2.728 171.871 174.700 -0.168 0.000 1.030 125 T CA -2.309 59.810 62.100 0.033 0.000 1.020 125 T CB 2.831 71.694 68.868 -0.010 0.000 1.056 125 T HN -0.164 nan 8.240 nan 0.000 0.480 126 P HA 0.361 nan 4.420 nan 0.000 0.230 126 P C -0.696 176.465 177.300 -0.231 0.000 1.791 126 P CA 0.099 62.838 63.100 -0.602 0.000 1.020 126 P CB -0.305 30.922 31.700 -0.787 0.000 1.977 127 E N 0.233 120.367 120.200 -0.110 0.000 2.321 127 E HA 0.205 4.555 4.350 0.000 0.000 0.278 127 E C -0.385 176.217 176.600 0.003 0.000 0.902 127 E CA -1.249 55.126 56.400 -0.042 0.000 0.758 127 E CB 3.104 32.788 29.700 -0.027 0.000 1.213 127 E HN -0.011 nan 8.360 nan 0.000 0.426 128 V N 0.614 120.535 119.914 0.011 0.000 2.441 128 V HA 0.035 4.155 4.120 0.000 0.000 0.279 128 V C 0.228 176.338 176.094 0.026 0.000 0.990 128 V CA 0.051 62.365 62.300 0.024 0.000 1.116 128 V CB 0.173 32.007 31.823 0.017 0.000 0.977 128 V HN 0.610 nan 8.190 nan 0.000 0.470 129 D N 4.357 124.781 120.400 0.040 0.000 2.365 129 D HA 0.265 4.905 4.640 0.000 0.000 0.237 129 D C 1.213 177.523 176.300 0.017 0.000 1.190 129 D CA 0.764 54.788 54.000 0.039 0.000 0.867 129 D CB 1.501 42.345 40.800 0.074 0.000 1.050 129 D HN 0.770 nan 8.370 nan 0.000 0.491 130 D N 3.531 123.936 120.400 0.008 0.000 2.116 130 D HA -0.224 4.416 4.640 0.000 0.000 0.193 130 D C 1.514 177.801 176.300 -0.022 0.000 0.998 130 D CA 1.405 55.404 54.000 -0.002 0.000 0.836 130 D CB -0.398 nan 40.800 nan 0.000 0.951 130 D HN 0.641 nan 8.370 nan 0.000 0.449 131 E N -0.127 120.052 120.200 -0.035 0.000 2.110 131 E HA -0.012 4.338 4.350 0.000 0.000 0.193 131 E C 2.717 179.218 176.600 -0.165 0.000 0.988 131 E CA 0.784 57.137 56.400 -0.079 0.000 0.804 131 E CB -0.168 29.491 29.700 -0.067 0.000 0.745 131 E HN 0.553 nan 8.360 nan 0.000 0.458 132 A N 1.280 124.004 122.820 -0.161 0.000 1.902 132 A HA -0.190 4.130 4.320 0.000 0.000 0.217 132 A C 2.155 179.687 177.584 -0.087 0.000 1.181 132 A CA 1.282 53.181 52.037 -0.230 0.000 0.623 132 A CB -0.297 18.679 19.000 -0.041 0.000 0.818 132 A HN 0.121 nan 8.150 nan 0.000 0.443 133 M N -0.764 118.831 119.600 -0.008 0.000 2.175 133 M HA -0.119 4.361 4.480 0.000 0.000 0.264 133 M C 2.017 178.356 176.300 0.066 0.000 1.063 133 M CA 1.691 57.038 55.300 0.079 0.000 1.119 133 M CB -1.200 31.435 32.600 0.058 0.000 1.377 133 M HN 0.699 nan 8.290 nan 0.000 0.415 134 E N 0.805 121.000 120.200 -0.007 0.000 2.077 134 E HA -0.200 4.151 4.350 0.000 0.000 0.193 134 E C 2.229 178.807 176.600 -0.036 0.000 0.989 134 E CA 2.038 58.422 56.400 -0.026 0.000 0.800 134 E CB 0.175 29.850 29.700 -0.042 0.000 0.746 134 E HN 0.486 nan 8.360 nan 0.000 0.452 135 K N 0.557 120.917 120.400 -0.065 0.000 2.025 135 K HA -0.147 4.173 4.320 0.000 0.000 0.207 135 K C 1.787 178.403 176.600 0.028 0.000 1.049 135 K CA 1.343 57.593 56.287 -0.060 0.000 0.933 135 K CB -1.316 31.073 32.500 -0.185 0.000 0.714 135 K HN 0.246 nan 8.250 nan 0.000 0.438 136 F N 2.510 122.405 119.950 -0.092 0.000 2.120 136 F HA -0.208 4.319 4.527 0.000 0.000 0.300 136 F C 2.046 177.810 175.800 -0.060 0.000 1.095 136 F CA 2.138 60.103 58.000 -0.059 0.000 1.249 136 F CB -0.255 38.715 39.000 -0.049 0.000 0.995 136 F HN 0.402 nan 8.300 nan 0.000 0.480 137 D N -0.036 120.308 120.400 -0.093 0.000 2.117 137 D HA -0.159 4.481 4.640 0.000 0.000 0.198 137 D C 2.157 178.352 176.300 -0.175 0.000 0.982 137 D CA 1.072 54.963 54.000 -0.181 0.000 0.828 137 D CB -0.029 40.721 40.800 -0.083 0.000 0.967 137 D HN 0.178 nan 8.370 nan 0.000 0.464 138 K N 0.340 120.674 120.400 -0.110 0.000 2.097 138 K HA 0.021 4.341 4.320 0.000 0.000 0.205 138 K C 1.973 178.511 176.600 -0.104 0.000 1.050 138 K CA 1.092 57.326 56.287 -0.088 0.000 0.938 138 K CB -0.343 32.125 32.500 -0.053 0.000 0.718 138 K HN 0.080 nan 8.250 nan 0.000 0.442 139 A N 0.238 122.989 122.820 -0.115 0.000 1.902 139 A HA -0.149 4.171 4.320 0.000 0.000 0.217 139 A C 1.851 179.326 177.584 -0.181 0.000 1.181 139 A CA 1.349 53.318 52.037 -0.113 0.000 0.623 139 A CB -0.516 18.443 19.000 -0.068 0.000 0.818 139 A HN 0.166 nan 8.150 nan 0.000 0.443 140 L N -0.603 120.439 121.223 -0.302 0.000 2.201 140 L HA -0.027 4.313 4.340 0.000 0.000 0.212 140 L C 2.166 178.907 176.870 -0.214 0.000 1.105 140 L CA 1.784 56.429 54.840 -0.325 0.000 0.775 140 L CB -0.803 40.966 42.059 -0.484 0.000 0.913 140 L HN 0.302 nan 8.230 nan 0.000 0.440 141 K N -0.634 119.662 120.400 -0.173 0.000 2.286 141 K HA -0.146 4.174 4.320 0.000 0.000 0.203 141 K C 1.981 178.516 176.600 -0.108 0.000 1.045 141 K CA 1.291 57.501 56.287 -0.128 0.000 0.935 141 K CB -0.126 32.314 32.500 -0.099 0.000 0.737 141 K HN 0.358 nan 8.250 nan 0.000 0.460 142 A N -0.178 122.580 122.820 -0.103 0.000 2.030 142 A HA 0.163 4.483 4.320 0.000 0.000 0.215 142 A C 0.535 178.069 177.584 -0.084 0.000 1.164 142 A CA 0.184 52.174 52.037 -0.079 0.000 0.697 142 A CB 0.050 19.012 19.000 -0.062 0.000 0.827 142 A HN 0.112 nan 8.150 nan 0.000 0.457 143 L N 0.650 121.808 121.223 -0.109 0.000 2.357 143 L HA 0.329 4.669 4.340 0.000 0.000 0.273 143 L C -2.113 174.672 176.870 -0.141 0.000 1.080 143 L CA -2.067 52.709 54.840 -0.108 0.000 0.803 143 L CB 0.765 42.755 42.059 -0.116 0.000 1.174 143 L HN 0.027 nan 8.230 nan 0.000 0.443 144 P HA 0.127 nan 4.420 nan 0.000 0.237 144 P C -0.828 176.270 177.300 -0.338 0.000 1.788 144 P CA -0.228 62.747 63.100 -0.208 0.000 1.061 144 P CB 0.178 31.835 31.700 -0.072 0.000 1.967 145 M N 1.771 121.158 119.600 -0.356 0.000 2.180 145 M HA 0.193 4.673 4.480 0.000 0.000 0.358 145 M C 0.753 176.780 176.300 -0.455 0.000 1.233 145 M CA -0.337 54.781 55.300 -0.304 0.000 1.114 145 M CB 0.025 32.502 32.600 -0.205 0.000 1.594 145 M HN 0.262 nan 8.290 nan 0.000 0.467 146 H N 1.936 120.983 119.070 -0.037 0.000 2.784 146 H HA 0.549 5.105 4.556 -0.000 0.000 0.273 146 H C -0.441 174.870 175.328 -0.027 0.000 1.112 146 H CA -0.061 55.968 56.048 -0.030 0.000 1.162 146 H CB 1.100 30.849 29.762 -0.022 0.000 1.586 146 H HN 0.571 nan 8.280 nan 0.000 0.548 147 I N 0.523 121.119 120.570 0.043 0.000 2.680 147 I HA 0.362 4.532 4.170 0.000 0.000 0.291 147 I C -1.589 174.523 176.117 -0.008 0.000 1.244 147 I CA -0.897 60.415 61.300 0.020 0.000 1.042 147 I CB 1.692 39.712 38.000 0.033 0.000 1.277 147 I HN -0.015 nan 8.210 nan 0.000 0.423 148 R N 7.449 127.937 120.500 -0.019 0.000 2.561 148 R HA 0.781 5.121 4.340 0.000 0.000 0.297 148 R C -2.036 174.238 176.300 -0.044 0.000 0.969 148 R CA -0.605 55.485 56.100 -0.016 0.000 0.879 148 R CB 1.733 32.012 30.300 -0.035 0.000 1.178 148 R HN 0.632 nan 8.270 nan 0.000 0.445 149 L N 2.528 123.710 121.223 -0.070 0.000 2.381 149 L HA 0.592 4.932 4.340 0.000 0.000 0.268 149 L C -0.522 176.127 176.870 -0.369 0.000 0.997 149 L CA -0.849 53.847 54.840 -0.240 0.000 0.818 149 L CB 2.253 44.145 42.059 -0.278 0.000 1.310 149 L HN 0.742 nan 8.230 nan 0.000 0.416 150 S N 0.559 115.958 115.700 -0.502 0.000 2.599 150 S HA 0.836 5.306 4.470 0.000 0.000 0.287 150 S C -1.079 173.118 174.600 -0.672 0.000 1.105 150 S CA -0.718 57.194 58.200 -0.480 0.000 0.899 150 S CB 1.829 64.934 63.200 -0.158 0.000 1.100 150 S HN 0.281 nan 8.310 nan 0.000 0.482 151 F N 1.543 121.517 119.950 0.041 0.000 2.546 151 F HA 0.532 5.059 4.527 -0.000 0.000 0.320 151 F C 0.473 176.283 175.800 0.016 0.000 1.076 151 F CA -0.879 57.146 58.000 0.041 0.000 0.928 151 F CB 1.488 40.535 39.000 0.078 0.000 1.189 151 F HN 0.822 nan 8.300 nan 0.000 0.465 152 N N 1.497 120.305 118.700 0.181 0.000 2.408 152 N HA 0.388 5.129 4.740 0.000 0.000 0.260 152 N C -2.467 173.082 175.510 0.066 0.000 1.242 152 N CA -1.648 51.454 53.050 0.086 0.000 0.959 152 N CB 0.274 38.791 38.487 0.051 0.000 1.201 152 N HN 0.148 nan 8.380 nan 0.000 0.511 153 P HA -0.116 nan 4.420 nan 0.000 0.216 153 P C 0.757 178.030 177.300 -0.045 0.000 1.150 153 P CA 1.649 64.731 63.100 -0.031 0.000 0.837 153 P CB -0.003 31.674 31.700 -0.038 0.000 0.786 154 T N -1.007 113.535 114.554 -0.021 0.000 2.821 154 T HA -0.170 4.180 4.350 0.000 0.000 0.267 154 T C 1.870 176.553 174.700 -0.028 0.000 1.046 154 T CA 1.223 63.308 62.100 -0.026 0.000 1.139 154 T CB -0.598 68.261 68.868 -0.014 0.000 0.871 154 T HN 0.255 nan 8.240 nan 0.000 0.454 155 Q N 0.271 120.071 119.800 -0.001 0.000 2.079 155 Q HA 0.029 4.369 4.340 0.000 0.000 0.200 155 Q C 2.364 178.320 176.000 -0.074 0.000 0.974 155 Q CA 1.043 56.834 55.803 -0.020 0.000 0.840 155 Q CB -0.346 28.448 28.738 0.093 0.000 0.898 155 Q HN 0.473 nan 8.270 nan 0.000 0.430 156 L N 0.426 121.631 121.223 -0.031 0.000 2.042 156 L HA -0.243 4.097 4.340 0.000 0.000 0.210 156 L C 2.035 178.882 176.870 -0.039 0.000 1.076 156 L CA 1.421 56.238 54.840 -0.039 0.000 0.749 156 L CB -0.491 41.495 42.059 -0.123 0.000 0.893 156 L HN 0.284 nan 8.230 nan 0.000 0.432 157 E N -0.306 119.839 120.200 -0.091 0.000 2.268 157 E HA -0.196 4.154 4.350 0.000 0.000 0.195 157 E C 1.113 177.721 176.600 0.014 0.000 0.995 157 E CA 0.640 57.016 56.400 -0.040 0.000 0.836 157 E CB 0.134 29.798 29.700 -0.060 0.000 0.763 157 E HN 0.268 nan 8.360 nan 0.000 0.491 158 E N 0.022 120.204 120.200 -0.030 0.000 2.496 158 E HA 0.050 4.400 4.350 0.000 0.000 0.200 158 E C -0.379 176.156 176.600 -0.108 0.000 1.016 158 E CA -0.070 56.296 56.400 -0.056 0.000 0.962 158 E CB -0.041 29.614 29.700 -0.075 0.000 1.071 158 E HN 0.157 nan 8.360 nan 0.000 0.457 159 Q N -1.770 117.980 119.800 -0.083 0.000 1.555 159 Q HA -0.354 3.986 4.340 0.000 0.000 0.344 159 Q C 1.507 177.233 176.000 -0.457 0.000 0.887 159 Q CA 1.675 57.397 55.803 -0.136 0.000 0.829 159 Q CB -1.982 26.714 28.738 -0.070 0.000 3.625 159 Q HN 0.562 nan 8.270 nan 0.000 0.622 160 c N 1.148 119.456 118.600 -0.488 0.000 2.481 160 c HA 0.249 4.819 4.570 0.000 0.000 0.275 160 c C 0.913 174.556 174.090 -0.745 0.000 1.419 160 c CA -0.032 55.725 56.329 -0.953 0.000 1.773 160 c CB -0.925 41.456 42.510 -0.215 0.000 1.862 160 c HN 0.287 nan 8.230 nan 0.000 0.530 161 R N 1.120 121.376 120.500 -0.408 0.000 2.438 161 R HA 0.569 4.909 4.340 0.000 0.000 0.287 161 R C -0.237 175.881 176.300 -0.304 0.000 1.077 161 R CA -0.033 55.879 56.100 -0.313 0.000 1.034 161 R CB 0.933 31.142 30.300 -0.153 0.000 0.993 161 R HN 0.295 nan 8.270 nan 0.000 0.459 162 V N 0.000 119.763 119.914 -0.252 0.000 2.409 162 V HA 0.000 4.120 4.120 0.000 0.000 0.244 162 V CA 0.000 62.238 62.300 -0.104 0.000 1.235 162 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 162 V HN 0.000 nan 8.190 nan 0.000 0.556