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 3gof_1_B DATA FIRST_RESID 3 DATA SEQUENCE QLTEEQIAEF KEAFSLFDKD GDGTITTKEL GTVMRSLGQN PTEAELQDMI DATA SEQUENCE NEVDADGNGT IDFPEFLTMM ARKMKDTDSE EEIREAFRVF DKDGNGYISA DATA SEQUENCE AELRHVMTNL GEKLTDEEVD EMIREADIDG DGQVNYEEFV QMMT 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.012 176.000 0.020 0.000 1.003 3 Q CA 0.000 55.812 55.803 0.015 0.000 1.022 3 Q CB 0.000 28.747 28.738 0.014 0.000 1.108 4 L N 3.064 124.307 121.223 0.033 0.000 2.380 4 L HA 0.318 4.659 4.340 0.002 0.000 0.273 4 L C 0.575 177.452 176.870 0.012 0.000 1.138 4 L CA -0.004 54.857 54.840 0.035 0.000 0.832 4 L CB 0.941 43.049 42.059 0.082 0.000 1.124 4 L HN 0.324 nan 8.230 nan 0.000 0.454 5 T N -1.790 112.754 114.554 -0.017 0.000 2.816 5 T HA 0.136 4.487 4.350 0.002 0.000 0.282 5 T C 0.978 175.663 174.700 -0.025 0.000 0.993 5 T CA -0.846 61.242 62.100 -0.021 0.000 0.994 5 T CB 1.280 70.128 68.868 -0.033 0.000 1.025 5 T HN 0.503 nan 8.240 nan 0.000 0.529 6 E N 0.224 120.415 120.200 -0.015 0.000 2.153 6 E HA -0.163 4.188 4.350 0.002 0.000 0.194 6 E C 1.898 178.479 176.600 -0.031 0.000 0.988 6 E CA 1.196 57.590 56.400 -0.010 0.000 0.811 6 E CB -0.214 29.484 29.700 -0.004 0.000 0.746 6 E HN 0.924 nan 8.360 nan 0.000 0.466 7 E N 0.988 121.158 120.200 -0.049 0.000 2.051 7 E HA -0.222 4.129 4.350 0.002 0.000 0.192 7 E C 1.995 178.512 176.600 -0.138 0.000 0.991 7 E CA 1.109 57.467 56.400 -0.070 0.000 0.799 7 E CB 0.088 29.749 29.700 -0.064 0.000 0.748 7 E HN 0.280 nan 8.360 nan 0.000 0.449 8 Q N 0.002 119.681 119.800 -0.202 0.000 2.084 8 Q HA -0.147 4.194 4.340 0.002 0.000 0.202 8 Q C 2.330 178.020 176.000 -0.517 0.000 0.978 8 Q CA 1.177 56.700 55.803 -0.466 0.000 0.844 8 Q CB -0.016 28.459 28.738 -0.440 0.000 0.898 8 Q HN 0.389 nan 8.270 nan 0.000 0.426 9 I N 0.755 121.237 120.570 -0.148 0.000 2.208 9 I HA -0.250 3.921 4.170 0.002 0.000 0.245 9 I C 2.313 178.508 176.117 0.130 0.000 1.097 9 I CA 1.352 62.716 61.300 0.106 0.000 1.363 9 I CB -1.340 36.750 38.000 0.149 0.000 1.051 9 I HN 0.157 nan 8.210 nan 0.000 0.413 10 A N 0.508 123.342 122.820 0.023 0.000 1.898 10 A HA -0.187 4.134 4.320 0.002 0.000 0.216 10 A C 2.238 179.862 177.584 0.066 0.000 1.181 10 A CA 1.333 53.389 52.037 0.033 0.000 0.620 10 A CB -0.553 18.448 19.000 0.002 0.000 0.819 10 A HN 0.459 nan 8.150 nan 0.000 0.442 11 E N -0.971 119.229 120.200 0.000 0.000 2.085 11 E HA -0.176 4.176 4.350 0.002 0.000 0.194 11 E C 1.686 178.471 176.600 0.307 0.000 0.994 11 E CA 1.285 57.721 56.400 0.061 0.000 0.801 11 E CB -0.294 29.354 29.700 -0.087 0.000 0.743 11 E HN 0.644 nan 8.360 nan 0.000 0.453 12 F N 1.355 121.495 119.950 0.317 0.000 2.206 12 F HA -0.044 4.484 4.527 0.001 0.000 0.298 12 F C 2.092 178.285 175.800 0.656 0.000 1.090 12 F CA 0.821 59.143 58.000 0.538 0.000 1.323 12 F CB -0.504 38.789 39.000 0.489 0.000 1.028 12 F HN -0.114 nan 8.300 nan 0.000 0.492 13 K N -0.032 120.705 120.400 0.563 0.000 2.057 13 K HA -0.211 4.110 4.320 0.002 0.000 0.207 13 K C 2.003 178.708 176.600 0.175 0.000 1.049 13 K CA 1.561 57.907 56.287 0.099 0.000 0.931 13 K CB -0.216 32.169 32.500 -0.192 0.000 0.714 13 K HN 0.059 nan 8.250 nan 0.000 0.440 14 E N 1.045 121.362 120.200 0.195 0.000 2.077 14 E HA -0.138 4.213 4.350 0.002 0.000 0.193 14 E C 1.767 178.496 176.600 0.215 0.000 0.989 14 E CA 1.476 57.970 56.400 0.157 0.000 0.800 14 E CB -0.157 29.617 29.700 0.125 0.000 0.746 14 E HN 0.282 nan 8.360 nan 0.000 0.452 15 A N -0.103 122.926 122.820 0.349 0.000 1.902 15 A HA -0.162 4.159 4.320 0.002 0.000 0.217 15 A C 2.221 180.021 177.584 0.359 0.000 1.181 15 A CA 1.475 53.762 52.037 0.417 0.000 0.623 15 A CB -1.039 18.350 19.000 0.649 0.000 0.818 15 A HN 0.462 nan 8.150 nan 0.000 0.443 16 F N 1.816 121.803 119.950 0.061 0.000 2.161 16 F HA -0.217 4.311 4.527 0.002 0.000 0.300 16 F C 2.756 178.534 175.800 -0.038 0.000 1.089 16 F CA 2.035 59.861 58.000 -0.290 0.000 1.282 16 F CB -0.191 38.659 39.000 -0.249 0.000 1.010 16 F HN 0.328 nan 8.300 nan 0.000 0.485 17 S N 0.190 115.969 115.700 0.132 0.000 2.447 17 S HA -0.162 4.309 4.470 0.002 0.000 0.233 17 S C 1.950 176.523 174.600 -0.045 0.000 1.006 17 S CA 1.283 59.502 58.200 0.033 0.000 0.957 17 S CB -0.996 62.237 63.200 0.055 0.000 0.773 17 S HN 0.509 nan 8.310 nan 0.000 0.507 18 L N -0.955 120.239 121.223 -0.049 0.000 2.156 18 L HA 0.092 4.434 4.340 0.002 0.000 0.208 18 L C 2.208 178.892 176.870 -0.311 0.000 1.095 18 L CA 1.139 55.871 54.840 -0.179 0.000 0.770 18 L CB -0.555 41.362 42.059 -0.236 0.000 0.914 18 L HN 0.275 nan 8.230 nan 0.000 0.439 19 F N -0.349 119.461 119.950 -0.235 0.000 2.220 19 F HA -0.058 4.470 4.527 0.002 0.000 0.290 19 F C 1.409 177.019 175.800 -0.317 0.000 1.080 19 F CA 0.377 58.211 58.000 -0.277 0.000 1.318 19 F CB -0.162 38.612 39.000 -0.378 0.000 1.063 19 F HN -0.044 nan 8.300 nan 0.000 0.498 20 D N 0.920 121.163 120.400 -0.261 0.000 2.608 20 D HA 0.040 4.681 4.640 0.002 0.000 0.224 20 D C 0.911 177.143 176.300 -0.113 0.000 1.123 20 D CA 0.225 54.073 54.000 -0.254 0.000 1.030 20 D CB -0.156 40.388 40.800 -0.428 0.000 1.093 20 D HN 0.142 nan 8.370 nan 0.000 0.497 21 K N 0.487 120.837 120.400 -0.084 0.000 2.365 21 K HA -0.082 4.239 4.320 0.002 0.000 0.199 21 K C 0.870 177.448 176.600 -0.037 0.000 1.045 21 K CA 0.936 57.187 56.287 -0.060 0.000 0.962 21 K CB 0.279 32.741 32.500 -0.062 0.000 0.759 21 K HN 0.375 nan 8.250 nan 0.000 0.469 22 D N -0.674 119.708 120.400 -0.030 0.000 2.339 22 D HA 0.021 4.662 4.640 0.002 0.000 0.217 22 D C 1.009 177.309 176.300 -0.001 0.000 1.050 22 D CA 0.458 54.449 54.000 -0.014 0.000 0.856 22 D CB 0.051 40.845 40.800 -0.010 0.000 0.922 22 D HN 0.146 nan 8.370 nan 0.000 0.518 23 G N 2.062 110.864 108.800 0.003 0.000 2.203 23 G HA2 -0.336 3.625 3.960 0.002 0.000 0.263 23 G HA3 -0.336 3.625 3.960 0.002 0.000 0.263 23 G C 0.602 175.531 174.900 0.048 0.000 1.012 23 G CA 0.653 45.770 45.100 0.029 0.000 0.749 23 G HN 0.573 nan 8.290 nan 0.000 0.512 24 D N -0.478 119.951 120.400 0.048 0.000 2.340 24 D HA 0.320 4.961 4.640 0.002 0.000 0.220 24 D C 1.795 178.151 176.300 0.093 0.000 1.039 24 D CA 0.759 54.792 54.000 0.055 0.000 0.866 24 D CB -0.545 40.277 40.800 0.037 0.000 0.913 24 D HN 1.542 nan 8.370 nan 0.000 0.523 25 G N -0.087 108.812 108.800 0.165 0.000 2.176 25 G HA2 -0.212 3.749 3.960 0.002 0.000 0.232 25 G HA3 -0.212 3.749 3.960 0.002 0.000 0.232 25 G C 0.368 175.483 174.900 0.358 0.000 0.986 25 G CA 0.455 45.703 45.100 0.247 0.000 0.643 25 G HN 0.880 nan 8.290 nan 0.000 0.522 26 T N -1.336 113.363 114.554 0.241 0.000 2.906 26 T HA 0.752 5.103 4.350 0.002 0.000 0.295 26 T C -0.343 174.375 174.700 0.030 0.000 1.061 26 T CA -0.865 61.362 62.100 0.211 0.000 1.000 26 T CB 2.505 71.449 68.868 0.127 0.000 1.103 26 T HN 0.574 nan 8.240 nan 0.000 0.486 27 I N 3.159 123.711 120.570 -0.029 0.000 2.336 27 I HA 0.396 4.567 4.170 0.002 0.000 0.292 27 I C 1.065 177.162 176.117 -0.034 0.000 0.991 27 I CA -0.693 60.531 61.300 -0.127 0.000 1.227 27 I CB 1.783 39.628 38.000 -0.258 0.000 1.366 27 I HN 0.942 nan 8.210 nan 0.000 0.466 28 T N -0.072 114.470 114.554 -0.020 0.000 2.912 28 T HA 0.205 4.556 4.350 0.002 0.000 0.280 28 T C 1.348 176.052 174.700 0.007 0.000 0.989 28 T CA -0.142 61.958 62.100 -0.000 0.000 0.995 28 T CB 1.424 70.294 68.868 0.003 0.000 1.077 28 T HN 0.728 nan 8.240 nan 0.000 0.531 29 T N -1.175 113.386 114.554 0.011 0.000 2.759 29 T HA -0.164 4.187 4.350 0.002 0.000 0.269 29 T C 1.791 176.503 174.700 0.020 0.000 1.042 29 T CA 1.354 63.464 62.100 0.017 0.000 1.140 29 T CB -0.497 68.379 68.868 0.014 0.000 0.864 29 T HN 0.722 nan 8.240 nan 0.000 0.455 30 K N 1.255 121.663 120.400 0.013 0.000 2.032 30 K HA -0.170 4.151 4.320 0.002 0.000 0.209 30 K C 2.443 179.052 176.600 0.014 0.000 1.048 30 K CA 1.738 58.031 56.287 0.010 0.000 0.927 30 K CB -0.173 32.329 32.500 0.004 0.000 0.712 30 K HN 0.523 nan 8.250 nan 0.000 0.441 31 E N 0.342 120.551 120.200 0.015 0.000 2.077 31 E HA -0.211 4.140 4.350 0.002 0.000 0.193 31 E C 1.985 178.634 176.600 0.081 0.000 0.989 31 E CA 1.151 57.566 56.400 0.024 0.000 0.800 31 E CB -0.101 29.603 29.700 0.007 0.000 0.746 31 E HN 0.213 nan 8.360 nan 0.000 0.452 32 L N 0.558 121.847 121.223 0.111 0.000 2.046 32 L HA -0.042 4.299 4.340 0.002 0.000 0.208 32 L C 2.144 179.083 176.870 0.114 0.000 1.077 32 L CA 2.149 57.100 54.840 0.186 0.000 0.747 32 L CB -0.828 41.301 42.059 0.116 0.000 0.896 32 L HN 0.090 nan 8.230 nan 0.000 0.432 33 G N -1.832 107.003 108.800 0.059 0.000 2.418 33 G HA2 -0.249 3.712 3.960 0.002 0.000 0.217 33 G HA3 -0.249 3.712 3.960 0.002 0.000 0.217 33 G C 1.445 176.352 174.900 0.011 0.000 1.158 33 G CA 1.169 46.288 45.100 0.032 0.000 0.771 33 G HN 0.425 nan 8.290 nan 0.000 0.545 34 T N 0.783 115.337 114.554 -0.000 0.000 2.708 34 T HA -0.123 4.229 4.350 0.002 0.000 0.266 34 T C 2.547 177.212 174.700 -0.058 0.000 1.037 34 T CA 1.290 63.373 62.100 -0.029 0.000 1.146 34 T CB -0.305 68.542 68.868 -0.036 0.000 0.865 34 T HN 0.053 nan 8.240 nan 0.000 0.435 35 V N 1.561 121.430 119.914 -0.074 0.000 2.295 35 V HA -0.206 3.915 4.120 0.002 0.000 0.246 35 V C 2.500 178.538 176.094 -0.093 0.000 1.049 35 V CA 1.788 63.992 62.300 -0.159 0.000 1.024 35 V CB -0.577 31.046 31.823 -0.332 0.000 0.648 35 V HN 0.502 nan 8.190 nan 0.000 0.447 36 M N -0.964 118.627 119.600 -0.014 0.000 2.159 36 M HA -0.182 4.299 4.480 0.002 0.000 0.263 36 M C 2.411 178.696 176.300 -0.025 0.000 1.063 36 M CA 1.793 57.093 55.300 0.000 0.000 1.110 36 M CB -0.489 32.135 32.600 0.039 0.000 1.374 36 M HN 0.195 nan 8.290 nan 0.000 0.411 37 R N 0.056 120.541 120.500 -0.026 0.000 2.115 37 R HA -0.095 4.246 4.340 0.002 0.000 0.230 37 R C 2.454 178.726 176.300 -0.046 0.000 1.111 37 R CA 1.730 57.813 56.100 -0.029 0.000 0.976 37 R CB -0.428 29.859 30.300 -0.022 0.000 0.870 37 R HN 0.467 nan 8.270 nan 0.000 0.445 38 S N 0.579 116.237 115.700 -0.070 0.000 2.442 38 S HA -0.059 4.412 4.470 0.002 0.000 0.236 38 S C 1.751 176.285 174.600 -0.110 0.000 1.007 38 S CA 0.833 58.975 58.200 -0.097 0.000 0.965 38 S CB -0.138 62.984 63.200 -0.131 0.000 0.773 38 S HN 0.264 nan 8.310 nan 0.000 0.504 39 L N 0.627 121.789 121.223 -0.103 0.000 2.592 39 L HA 0.359 4.700 4.340 0.002 0.000 0.227 39 L C 1.807 178.626 176.870 -0.084 0.000 1.127 39 L CA 0.363 55.129 54.840 -0.123 0.000 0.884 39 L CB -0.292 41.689 42.059 -0.130 0.000 1.065 39 L HN 0.597 nan 8.230 nan 0.000 0.457 40 G N -0.282 108.489 108.800 -0.048 0.000 2.157 40 G HA2 -0.236 3.725 3.960 0.002 0.000 0.239 40 G HA3 -0.236 3.725 3.960 0.002 0.000 0.239 40 G C 0.144 175.030 174.900 -0.024 0.000 0.982 40 G CA -0.260 44.823 45.100 -0.028 0.000 0.650 40 G HN 0.399 nan 8.290 nan 0.000 0.527 41 Q N -0.274 119.513 119.800 -0.022 0.000 2.199 41 Q HA 0.610 4.951 4.340 0.002 0.000 0.232 41 Q C 0.024 176.022 176.000 -0.004 0.000 0.969 41 Q CA -0.606 55.192 55.803 -0.008 0.000 0.925 41 Q CB 0.668 29.406 28.738 0.000 0.000 1.198 41 Q HN 0.233 nan 8.270 nan 0.000 0.494 42 N N 1.903 120.604 118.700 0.002 0.000 2.733 42 N HA 0.217 4.958 4.740 0.002 0.000 0.271 42 N C -2.582 172.933 175.510 0.008 0.000 1.720 42 N CA -0.752 52.300 53.050 0.003 0.000 0.803 42 N CB 1.136 39.623 38.487 0.001 0.000 1.208 42 N HN 0.474 nan 8.380 nan 0.000 0.498 43 P HA 0.058 nan 4.420 nan 0.000 0.271 43 P C 0.411 177.719 177.300 0.013 0.000 1.218 43 P CA 0.102 63.212 63.100 0.016 0.000 0.780 43 P CB 0.737 32.452 31.700 0.024 0.000 0.901 44 T N -2.044 112.518 114.554 0.013 0.000 2.847 44 T HA 0.081 4.432 4.350 0.002 0.000 0.279 44 T C 1.163 175.870 174.700 0.011 0.000 0.984 44 T CA -0.591 61.515 62.100 0.010 0.000 0.988 44 T CB 1.182 70.055 68.868 0.009 0.000 1.040 44 T HN 0.485 nan 8.240 nan 0.000 0.528 45 E N 0.657 120.862 120.200 0.009 0.000 2.085 45 E HA -0.201 4.150 4.350 0.002 0.000 0.194 45 E C 2.264 178.870 176.600 0.010 0.000 0.994 45 E CA 1.606 58.012 56.400 0.009 0.000 0.801 45 E CB -0.643 29.061 29.700 0.007 0.000 0.743 45 E HN 0.820 nan 8.360 nan 0.000 0.453 46 A N 0.953 123.779 122.820 0.009 0.000 1.933 46 A HA -0.187 4.134 4.320 0.002 0.000 0.218 46 A C 1.986 179.577 177.584 0.010 0.000 1.175 46 A CA 1.586 53.628 52.037 0.009 0.000 0.628 46 A CB -0.419 18.585 19.000 0.007 0.000 0.814 46 A HN 0.308 nan 8.150 nan 0.000 0.444 47 E N -0.154 120.053 120.200 0.012 0.000 2.072 47 E HA -0.107 4.244 4.350 0.002 0.000 0.191 47 E C 1.913 178.524 176.600 0.017 0.000 0.985 47 E CA 1.044 57.453 56.400 0.015 0.000 0.801 47 E CB -0.255 29.456 29.700 0.017 0.000 0.750 47 E HN 0.629 nan 8.360 nan 0.000 0.452 48 L N 0.829 122.063 121.223 0.018 0.000 2.046 48 L HA -0.231 4.110 4.340 0.002 0.000 0.208 48 L C 2.585 179.464 176.870 0.015 0.000 1.077 48 L CA 1.244 56.097 54.840 0.021 0.000 0.747 48 L CB -0.429 41.643 42.059 0.022 0.000 0.896 48 L HN 0.159 nan 8.230 nan 0.000 0.432 49 Q N -0.248 119.559 119.800 0.012 0.000 2.061 49 Q HA -0.279 4.062 4.340 0.002 0.000 0.204 49 Q C 1.871 177.876 176.000 0.008 0.000 0.984 49 Q CA 2.027 57.836 55.803 0.009 0.000 0.846 49 Q CB -0.214 28.529 28.738 0.008 0.000 0.902 49 Q HN 0.433 nan 8.270 nan 0.000 0.421 50 D N 0.218 120.623 120.400 0.008 0.000 2.097 50 D HA -0.151 4.490 4.640 0.002 0.000 0.195 50 D C 1.790 178.093 176.300 0.005 0.000 0.989 50 D CA 1.340 55.344 54.000 0.006 0.000 0.827 50 D CB 0.010 40.815 40.800 0.007 0.000 0.966 50 D HN 0.151 nan 8.370 nan 0.000 0.456 51 M N -0.391 119.214 119.600 0.008 0.000 2.117 51 M HA -0.111 4.371 4.480 0.002 0.000 0.262 51 M C 1.991 178.290 176.300 -0.002 0.000 1.065 51 M CA 0.788 56.091 55.300 0.006 0.000 1.114 51 M CB -0.032 32.577 32.600 0.016 0.000 1.361 51 M HN 0.110 nan 8.290 nan 0.000 0.408 52 I N 0.258 120.829 120.570 0.001 0.000 2.202 52 I HA -0.257 3.914 4.170 0.002 0.000 0.242 52 I C 2.109 178.226 176.117 -0.001 0.000 1.091 52 I CA 1.502 62.801 61.300 -0.001 0.000 1.368 52 I CB -1.608 36.394 38.000 0.004 0.000 1.058 52 I HN 0.366 nan 8.210 nan 0.000 0.410 53 N N 1.298 119.998 118.700 0.001 0.000 2.205 53 N HA -0.216 4.525 4.740 0.002 0.000 0.186 53 N C 1.729 177.236 175.510 -0.006 0.000 1.015 53 N CA 1.346 54.396 53.050 -0.000 0.000 0.862 53 N CB -0.013 38.474 38.487 0.001 0.000 0.986 53 N HN 0.362 nan 8.380 nan 0.000 0.429 54 E N -0.831 119.364 120.200 -0.009 0.000 2.110 54 E HA -0.129 4.222 4.350 0.002 0.000 0.193 54 E C 1.393 177.979 176.600 -0.022 0.000 0.988 54 E CA 1.527 57.918 56.400 -0.015 0.000 0.804 54 E CB 0.103 29.793 29.700 -0.016 0.000 0.745 54 E HN 0.475 nan 8.360 nan 0.000 0.458 55 V N -1.718 118.182 119.914 -0.023 0.000 3.528 55 V HA 0.140 4.261 4.120 0.002 0.000 0.294 55 V C 0.157 176.239 176.094 -0.019 0.000 1.404 55 V CA -0.359 61.921 62.300 -0.033 0.000 1.065 55 V CB 0.303 32.095 31.823 -0.052 0.000 0.904 55 V HN -0.094 nan 8.190 nan 0.000 0.435 56 D N 1.831 122.227 120.400 -0.007 0.000 2.344 56 D HA 0.507 5.148 4.640 0.002 0.000 0.253 56 D C 1.149 177.447 176.300 -0.003 0.000 1.255 56 D CA 0.689 54.691 54.000 0.003 0.000 0.894 56 D CB 1.656 42.461 40.800 0.008 0.000 1.067 56 D HN 0.308 nan 8.370 nan 0.000 0.492 57 A N 3.871 126.688 122.820 -0.004 0.000 2.123 57 A HA -0.042 4.279 4.320 0.002 0.000 0.214 57 A C 1.151 178.734 177.584 -0.003 0.000 1.152 57 A CA 0.849 52.881 52.037 -0.009 0.000 0.728 57 A CB 0.086 19.077 19.000 -0.015 0.000 0.814 57 A HN 0.611 nan 8.150 nan 0.000 0.464 58 D N -3.308 117.093 120.400 0.003 0.000 2.503 58 D HA 0.276 4.917 4.640 0.002 0.000 0.218 58 D C 0.967 177.271 176.300 0.007 0.000 1.183 58 D CA 0.529 54.532 54.000 0.005 0.000 0.827 58 D CB -0.632 40.172 40.800 0.007 0.000 1.034 58 D HN 0.623 nan 8.370 nan 0.000 0.510 59 G N 2.181 110.985 108.800 0.007 0.000 2.160 59 G HA2 -0.374 3.587 3.960 0.002 0.000 0.251 59 G HA3 -0.374 3.587 3.960 0.002 0.000 0.251 59 G C 0.715 175.620 174.900 0.010 0.000 1.008 59 G CA 0.515 45.619 45.100 0.007 0.000 0.724 59 G HN 0.553 nan 8.290 nan 0.000 0.514 60 N N 0.270 118.978 118.700 0.013 0.000 2.398 60 N HA 0.340 5.081 4.740 0.002 0.000 0.188 60 N C 1.687 177.207 175.510 0.017 0.000 1.122 60 N CA 0.813 53.872 53.050 0.016 0.000 0.866 60 N CB -0.305 38.194 38.487 0.020 0.000 0.970 60 N HN 1.611 nan 8.380 nan 0.000 0.462 61 G N -0.515 108.295 108.800 0.016 0.000 2.155 61 G HA2 -0.277 3.684 3.960 0.002 0.000 0.257 61 G HA3 -0.277 3.684 3.960 0.002 0.000 0.257 61 G C 0.048 174.960 174.900 0.019 0.000 0.983 61 G CA 0.911 46.020 45.100 0.015 0.000 0.676 61 G HN 0.918 nan 8.290 nan 0.000 0.528 62 T N -2.234 112.337 114.554 0.027 0.000 2.883 62 T HA 0.757 5.108 4.350 0.002 0.000 0.296 62 T C -0.492 174.241 174.700 0.055 0.000 1.117 62 T CA -0.917 61.205 62.100 0.036 0.000 1.006 62 T CB 2.537 71.431 68.868 0.043 0.000 1.191 62 T HN 0.613 nan 8.240 nan 0.000 0.508 63 I N 2.503 123.121 120.570 0.079 0.000 2.389 63 I HA 0.401 4.572 4.170 0.002 0.000 0.288 63 I C -0.500 175.766 176.117 0.249 0.000 0.999 63 I CA -0.808 60.572 61.300 0.132 0.000 1.129 63 I CB 1.540 39.620 38.000 0.132 0.000 1.288 63 I HN 0.817 nan 8.210 nan 0.000 0.444 64 D N 4.476 125.002 120.400 0.210 0.000 2.478 64 D HA 0.137 4.778 4.640 0.002 0.000 0.263 64 D C 0.795 177.166 176.300 0.119 0.000 1.153 64 D CA -0.579 53.558 54.000 0.228 0.000 1.038 64 D CB 0.699 41.569 40.800 0.118 0.000 1.120 64 D HN 0.378 nan 8.370 nan 0.000 0.564 65 F N 0.462 120.177 119.950 -0.392 0.000 2.095 65 F HA 0.031 4.559 4.527 0.002 0.000 0.298 65 F C -1.083 174.616 175.800 -0.169 0.000 1.104 65 F CA 0.751 58.360 58.000 -0.652 0.000 1.232 65 F CB -1.310 37.203 39.000 -0.812 0.000 0.987 65 F HN 0.281 nan 8.300 nan 0.000 0.475 66 P HA -0.184 nan 4.420 nan 0.000 0.216 66 P C 1.287 178.482 177.300 -0.175 0.000 1.150 66 P CA 2.064 65.046 63.100 -0.197 0.000 0.837 66 P CB -0.097 31.563 31.700 -0.066 0.000 0.786 67 E N -1.771 118.381 120.200 -0.079 0.000 2.110 67 E HA -0.180 4.171 4.350 0.002 0.000 0.193 67 E C 1.766 178.327 176.600 -0.064 0.000 0.988 67 E CA 0.765 57.137 56.400 -0.048 0.000 0.804 67 E CB -0.598 29.113 29.700 0.018 0.000 0.745 67 E HN 0.206 nan 8.360 nan 0.000 0.458 68 F N 1.270 121.101 119.950 -0.200 0.000 2.134 68 F HA -0.153 4.375 4.527 0.002 0.000 0.299 68 F C 1.856 177.408 175.800 -0.414 0.000 1.097 68 F CA 1.157 59.028 58.000 -0.216 0.000 1.264 68 F CB -0.018 38.991 39.000 0.015 0.000 1.001 68 F HN -0.064 nan 8.300 nan 0.000 0.479 69 L N -0.686 120.230 121.223 -0.512 0.000 2.017 69 L HA -0.247 4.094 4.340 0.002 0.000 0.208 69 L C 2.366 178.978 176.870 -0.431 0.000 1.073 69 L CA 1.889 56.382 54.840 -0.580 0.000 0.745 69 L CB -1.205 40.540 42.059 -0.523 0.000 0.894 69 L HN 0.131 nan 8.230 nan 0.000 0.432 70 T N -0.110 114.262 114.554 -0.303 0.000 2.635 70 T HA -0.305 4.046 4.350 0.002 0.000 0.267 70 T C 1.883 176.429 174.700 -0.256 0.000 1.040 70 T CA 1.788 63.757 62.100 -0.219 0.000 1.156 70 T CB -0.255 68.523 68.868 -0.150 0.000 0.863 70 T HN 0.260 nan 8.240 nan 0.000 0.430 71 M N 0.436 119.850 119.600 -0.311 0.000 2.065 71 M HA -0.106 4.375 4.480 0.002 0.000 0.259 71 M C 2.054 178.091 176.300 -0.440 0.000 1.069 71 M CA 1.891 56.990 55.300 -0.336 0.000 1.110 71 M CB -0.563 31.831 32.600 -0.344 0.000 1.328 71 M HN 0.175 nan 8.290 nan 0.000 0.405 72 M N 0.248 119.420 119.600 -0.714 0.000 2.132 72 M HA -0.062 4.419 4.480 0.002 0.000 0.263 72 M C 2.454 178.454 176.300 -0.500 0.000 1.065 72 M CA 1.717 56.517 55.300 -0.834 0.000 1.122 72 M CB -1.863 29.731 32.600 -1.677 0.000 1.365 72 M HN 0.444 nan 8.290 nan 0.000 0.411 73 A N 0.021 122.615 122.820 -0.375 0.000 1.908 73 A HA -0.214 4.107 4.320 0.002 0.000 0.218 73 A C 2.372 179.906 177.584 -0.084 0.000 1.181 73 A CA 2.029 54.006 52.037 -0.100 0.000 0.627 73 A CB -0.742 18.229 19.000 -0.049 0.000 0.818 73 A HN 0.494 nan 8.150 nan 0.000 0.445 74 R N -0.152 120.271 120.500 -0.128 0.000 2.073 74 R HA -0.153 4.188 4.340 0.002 0.000 0.234 74 R C 2.112 178.363 176.300 -0.082 0.000 1.134 74 R CA 1.947 57.991 56.100 -0.094 0.000 0.952 74 R CB -0.286 29.952 30.300 -0.104 0.000 0.850 74 R HN 0.487 nan 8.270 nan 0.000 0.433 75 K N -0.383 119.947 120.400 -0.117 0.000 2.103 75 K HA -0.120 4.202 4.320 0.002 0.000 0.207 75 K C 2.097 178.672 176.600 -0.041 0.000 1.048 75 K CA 1.582 57.818 56.287 -0.084 0.000 0.930 75 K CB -0.033 32.397 32.500 -0.118 0.000 0.716 75 K HN 0.174 nan 8.250 nan 0.000 0.444 76 M N 1.197 120.784 119.600 -0.022 0.000 2.229 76 M HA -0.141 4.340 4.480 0.002 0.000 0.264 76 M C 1.663 177.971 176.300 0.013 0.000 1.063 76 M CA 1.682 57.001 55.300 0.032 0.000 1.114 76 M CB -0.486 32.182 32.600 0.113 0.000 1.387 76 M HN 0.135 nan 8.290 nan 0.000 0.420 77 K N -0.568 119.831 120.400 -0.001 0.000 2.358 77 K HA 0.091 4.412 4.320 0.002 0.000 0.197 77 K C 0.558 177.149 176.600 -0.014 0.000 1.025 77 K CA -0.155 56.128 56.287 -0.006 0.000 1.104 77 K CB 0.268 32.764 32.500 -0.005 0.000 0.855 77 K HN 0.158 nan 8.250 nan 0.000 0.531 78 D N 1.424 121.812 120.400 -0.019 0.000 2.362 78 D HA -0.033 4.608 4.640 0.002 0.000 0.238 78 D C 0.124 176.415 176.300 -0.014 0.000 1.212 78 D CA 0.477 54.466 54.000 -0.019 0.000 0.902 78 D CB 1.507 42.293 40.800 -0.024 0.000 1.180 78 D HN -0.002 nan 8.370 nan 0.000 0.445 79 T N 0.722 115.269 114.554 -0.011 0.000 2.684 79 T HA 0.004 4.355 4.350 0.002 0.000 0.253 79 T C -0.407 174.288 174.700 -0.008 0.000 1.057 79 T CA 0.624 62.718 62.100 -0.010 0.000 1.162 79 T CB -0.159 68.706 68.868 -0.006 0.000 0.868 79 T HN 0.602 nan 8.240 nan 0.000 0.409 80 D N 0.363 120.764 120.400 0.002 0.000 8.382 80 D HA -0.041 4.600 4.640 0.002 0.000 0.250 80 D C -0.514 175.802 176.300 0.027 0.000 2.324 80 D CA -0.280 53.729 54.000 0.016 0.000 2.251 80 D CB -0.602 40.201 40.800 0.005 0.000 0.841 80 D HN 0.490 nan 8.370 nan 0.000 0.513 81 S N 1.245 116.971 115.700 0.042 0.000 2.601 81 S HA 0.349 4.820 4.470 0.002 0.000 0.271 81 S C 1.322 175.965 174.600 0.071 0.000 1.305 81 S CA -0.292 57.936 58.200 0.047 0.000 1.022 81 S CB 1.815 65.042 63.200 0.045 0.000 0.940 81 S HN 0.385 nan 8.310 nan 0.000 0.525 82 E N 0.954 121.196 120.200 0.070 0.000 2.118 82 E HA -0.235 4.116 4.350 0.002 0.000 0.195 82 E C 1.833 178.511 176.600 0.130 0.000 0.992 82 E CA 1.556 58.019 56.400 0.104 0.000 0.804 82 E CB -0.145 29.608 29.700 0.088 0.000 0.741 82 E HN 0.915 nan 8.360 nan 0.000 0.458 83 E N 1.048 121.304 120.200 0.094 0.000 2.077 83 E HA -0.243 4.108 4.350 0.002 0.000 0.193 83 E C 1.823 178.495 176.600 0.121 0.000 0.989 83 E CA 1.171 57.626 56.400 0.092 0.000 0.800 83 E CB 0.106 29.843 29.700 0.062 0.000 0.746 83 E HN 0.231 nan 8.360 nan 0.000 0.452 84 E N 0.275 120.546 120.200 0.119 0.000 2.077 84 E HA -0.178 4.173 4.350 0.002 0.000 0.193 84 E C 2.134 178.864 176.600 0.216 0.000 0.989 84 E CA 1.416 57.900 56.400 0.141 0.000 0.800 84 E CB -0.050 29.716 29.700 0.110 0.000 0.746 84 E HN 0.363 nan 8.360 nan 0.000 0.452 85 I N 0.385 121.097 120.570 0.236 0.000 2.179 85 I HA -0.277 3.894 4.170 0.002 0.000 0.242 85 I C 2.663 179.088 176.117 0.513 0.000 1.088 85 I CA 1.031 62.553 61.300 0.370 0.000 1.357 85 I CB -0.259 37.894 38.000 0.255 0.000 1.051 85 I HN 0.032 nan 8.210 nan 0.000 0.409 86 R N 1.082 121.821 120.500 0.397 0.000 2.083 86 R HA -0.213 4.129 4.340 0.002 0.000 0.237 86 R C 2.224 178.678 176.300 0.257 0.000 1.137 86 R CA 1.879 58.158 56.100 0.299 0.000 0.951 86 R CB -0.133 30.229 30.300 0.103 0.000 0.851 86 R HN 0.398 nan 8.270 nan 0.000 0.434 87 E N -0.407 119.918 120.200 0.209 0.000 2.085 87 E HA -0.206 4.145 4.350 0.002 0.000 0.194 87 E C 1.930 178.658 176.600 0.213 0.000 0.994 87 E CA 1.253 57.754 56.400 0.168 0.000 0.801 87 E CB -0.126 29.653 29.700 0.132 0.000 0.743 87 E HN 0.456 nan 8.360 nan 0.000 0.453 88 A N 0.850 123.860 122.820 0.317 0.000 1.933 88 A HA -0.181 4.140 4.320 0.002 0.000 0.218 88 A C 1.961 179.780 177.584 0.391 0.000 1.175 88 A CA 0.978 53.263 52.037 0.414 0.000 0.628 88 A CB -0.702 18.649 19.000 0.585 0.000 0.814 88 A HN 0.318 nan 8.150 nan 0.000 0.444 89 F N 0.584 120.562 119.950 0.046 0.000 2.126 89 F HA -0.177 4.353 4.527 0.004 0.000 0.299 89 F C 2.356 178.110 175.800 -0.077 0.000 1.096 89 F CA 2.038 59.804 58.000 -0.390 0.000 1.255 89 F CB -0.199 38.618 39.000 -0.304 0.000 0.997 89 F HN 0.204 nan 8.300 nan 0.000 0.479 90 R N -0.122 120.443 120.500 0.109 0.000 2.120 90 R HA -0.126 4.215 4.340 0.002 0.000 0.234 90 R C 2.072 178.334 176.300 -0.063 0.000 1.123 90 R CA 1.511 57.618 56.100 0.011 0.000 0.975 90 R CB -0.485 29.850 30.300 0.057 0.000 0.866 90 R HN 0.292 nan 8.270 nan 0.000 0.446 91 V N 0.556 120.442 119.914 -0.046 0.000 2.392 91 V HA -0.243 3.878 4.120 0.002 0.000 0.249 91 V C 1.780 177.678 176.094 -0.327 0.000 1.059 91 V CA 1.833 64.023 62.300 -0.184 0.000 1.051 91 V CB -0.454 31.230 31.823 -0.230 0.000 0.658 91 V HN 0.261 nan 8.190 nan 0.000 0.455 92 F N -0.379 119.465 119.950 -0.177 0.000 2.262 92 F HA 0.097 4.626 4.527 0.002 0.000 0.292 92 F C 1.419 177.060 175.800 -0.265 0.000 1.081 92 F CA 0.828 58.711 58.000 -0.195 0.000 1.355 92 F CB -0.104 38.757 39.000 -0.231 0.000 1.069 92 F HN 0.095 nan 8.300 nan 0.000 0.506 93 D N 0.942 121.174 120.400 -0.279 0.000 2.600 93 D HA 0.019 4.660 4.640 0.002 0.000 0.226 93 D C 1.207 177.419 176.300 -0.146 0.000 1.119 93 D CA 0.189 54.007 54.000 -0.303 0.000 1.051 93 D CB 0.096 40.551 40.800 -0.574 0.000 1.106 93 D HN -0.109 nan 8.370 nan 0.000 0.491 94 K N 1.214 121.554 120.400 -0.101 0.000 2.097 94 K HA -0.119 4.203 4.320 0.002 0.000 0.206 94 K C 1.129 177.691 176.600 -0.064 0.000 1.049 94 K CA 1.026 57.262 56.287 -0.085 0.000 0.933 94 K CB -0.152 32.285 32.500 -0.106 0.000 0.717 94 K HN 0.506 nan 8.250 nan 0.000 0.442 95 D N -0.678 119.692 120.400 -0.049 0.000 2.328 95 D HA 0.036 4.677 4.640 0.002 0.000 0.226 95 D C 0.962 177.258 176.300 -0.006 0.000 1.066 95 D CA 0.643 54.628 54.000 -0.025 0.000 0.861 95 D CB -0.230 40.562 40.800 -0.014 0.000 0.912 95 D HN 0.223 nan 8.370 nan 0.000 0.521 96 G N 1.872 110.666 108.800 -0.010 0.000 2.179 96 G HA2 -0.393 3.568 3.960 0.002 0.000 0.257 96 G HA3 -0.393 3.568 3.960 0.002 0.000 0.257 96 G C 0.804 175.725 174.900 0.035 0.000 1.010 96 G CA 0.575 45.682 45.100 0.010 0.000 0.736 96 G HN 0.600 nan 8.290 nan 0.000 0.513 97 N N 0.228 118.963 118.700 0.059 0.000 2.336 97 N HA 0.327 5.069 4.740 0.002 0.000 0.189 97 N C 1.656 177.205 175.510 0.065 0.000 1.113 97 N CA 0.980 54.089 53.050 0.098 0.000 0.858 97 N CB -0.231 38.353 38.487 0.161 0.000 0.970 97 N HN 1.600 nan 8.380 nan 0.000 0.471 98 G N -1.010 107.833 108.800 0.072 0.000 2.176 98 G HA2 -0.249 3.712 3.960 0.002 0.000 0.253 98 G HA3 -0.249 3.712 3.960 0.002 0.000 0.253 98 G C -0.684 174.180 174.900 -0.060 0.000 0.979 98 G CA 0.388 45.498 45.100 0.016 0.000 0.641 98 G HN 0.426 nan 8.290 nan 0.000 0.530 99 Y N -0.599 119.842 120.300 0.236 0.000 2.477 99 Y HA 0.690 5.241 4.550 0.002 0.000 0.347 99 Y C 0.523 176.422 175.900 -0.002 0.000 0.981 99 Y CA -1.310 56.903 58.100 0.189 0.000 1.033 99 Y CB 1.450 39.973 38.460 0.106 0.000 1.245 99 Y HN 0.072 nan 8.280 nan 0.000 0.455 100 I N 3.046 123.687 120.570 0.118 0.000 2.304 100 I HA 0.265 4.436 4.170 0.002 0.000 0.291 100 I C 0.149 176.318 176.117 0.087 0.000 1.018 100 I CA -0.375 60.920 61.300 -0.007 0.000 1.260 100 I CB 0.811 38.752 38.000 -0.098 0.000 1.390 100 I HN 0.665 nan 8.210 nan 0.000 0.475 101 S N 4.789 120.529 115.700 0.068 0.000 2.652 101 S HA 0.480 4.951 4.470 0.002 0.000 0.270 101 S C 1.274 175.906 174.600 0.053 0.000 1.243 101 S CA -0.213 58.018 58.200 0.051 0.000 0.999 101 S CB 1.801 65.018 63.200 0.028 0.000 0.973 101 S HN 0.694 nan 8.310 nan 0.000 0.544 102 A N 1.694 124.539 122.820 0.041 0.000 1.917 102 A HA 0.036 4.357 4.320 0.002 0.000 0.219 102 A C 2.382 180.000 177.584 0.057 0.000 1.182 102 A CA 2.100 54.164 52.037 0.046 0.000 0.633 102 A CB -1.730 17.289 19.000 0.031 0.000 0.819 102 A HN 1.386 nan 8.150 nan 0.000 0.448 103 A N -0.501 122.346 122.820 0.045 0.000 1.902 103 A HA -0.165 4.156 4.320 0.002 0.000 0.217 103 A C 1.937 179.568 177.584 0.078 0.000 1.181 103 A CA 1.676 53.742 52.037 0.049 0.000 0.623 103 A CB -0.501 18.512 19.000 0.023 0.000 0.818 103 A HN 0.646 nan 8.150 nan 0.000 0.443 104 E N -0.851 119.391 120.200 0.071 0.000 2.051 104 E HA -0.175 4.176 4.350 0.002 0.000 0.192 104 E C 1.956 178.666 176.600 0.183 0.000 0.991 104 E CA 1.229 57.688 56.400 0.098 0.000 0.799 104 E CB -0.226 29.510 29.700 0.060 0.000 0.748 104 E HN 0.502 nan 8.360 nan 0.000 0.449 105 L N 1.322 122.655 121.223 0.182 0.000 2.056 105 L HA -0.143 4.199 4.340 0.002 0.000 0.207 105 L C 2.322 179.299 176.870 0.177 0.000 1.078 105 L CA 1.694 56.677 54.840 0.239 0.000 0.749 105 L CB -0.319 41.835 42.059 0.158 0.000 0.901 105 L HN -0.074 nan 8.230 nan 0.000 0.433 106 R N -1.605 118.970 120.500 0.126 0.000 2.091 106 R HA -0.274 4.067 4.340 0.002 0.000 0.238 106 R C 2.446 178.798 176.300 0.088 0.000 1.136 106 R CA 1.856 58.011 56.100 0.092 0.000 0.959 106 R CB -0.475 29.869 30.300 0.073 0.000 0.856 106 R HN 0.647 nan 8.270 nan 0.000 0.437 107 H N -0.167 118.919 119.070 0.027 0.000 2.321 107 H HA -0.080 4.477 4.556 0.002 0.000 0.300 107 H C 1.888 177.208 175.328 -0.013 0.000 1.087 107 H CA 2.198 58.246 56.048 0.001 0.000 1.319 107 H CB -0.197 29.558 29.762 -0.011 0.000 1.379 107 H HN 0.022 nan 8.280 nan 0.000 0.501 108 V N 0.463 120.373 119.914 -0.007 0.000 2.287 108 V HA -0.314 3.807 4.120 0.002 0.000 0.248 108 V C 2.478 178.508 176.094 -0.107 0.000 1.053 108 V CA 1.972 64.203 62.300 -0.116 0.000 1.027 108 V CB -0.504 31.264 31.823 -0.091 0.000 0.646 108 V HN 0.488 nan 8.190 nan 0.000 0.447 109 M N -0.534 119.062 119.600 -0.006 0.000 2.117 109 M HA -0.145 4.336 4.480 0.002 0.000 0.262 109 M C 2.291 178.553 176.300 -0.063 0.000 1.065 109 M CA 1.981 57.278 55.300 -0.005 0.000 1.114 109 M CB -1.868 30.758 32.600 0.043 0.000 1.361 109 M HN 0.372 nan 8.290 nan 0.000 0.408 110 T N 1.012 115.515 114.554 -0.085 0.000 2.746 110 T HA -0.125 4.226 4.350 0.002 0.000 0.267 110 T C 1.676 176.281 174.700 -0.158 0.000 1.039 110 T CA 1.570 63.608 62.100 -0.104 0.000 1.142 110 T CB -0.292 68.521 68.868 -0.091 0.000 0.866 110 T HN 0.297 nan 8.240 nan 0.000 0.444 111 N N 0.960 119.504 118.700 -0.261 0.000 2.223 111 N HA 0.047 4.788 4.740 0.002 0.000 0.185 111 N C 1.590 176.988 175.510 -0.187 0.000 1.016 111 N CA 0.664 53.558 53.050 -0.261 0.000 0.863 111 N CB -0.415 37.846 38.487 -0.377 0.000 0.983 111 N HN 0.349 nan 8.380 nan 0.000 0.429 112 L N -1.242 119.877 121.223 -0.172 0.000 2.465 112 L HA 0.103 4.444 4.340 0.002 0.000 0.224 112 L C 1.112 177.896 176.870 -0.142 0.000 1.145 112 L CA 0.577 55.315 54.840 -0.170 0.000 0.834 112 L CB -0.253 41.715 42.059 -0.152 0.000 0.944 112 L HN 0.302 nan 8.230 nan 0.000 0.451 113 G N 0.598 109.333 108.800 -0.109 0.000 2.134 113 G HA2 -0.256 3.705 3.960 0.002 0.000 0.209 113 G HA3 -0.256 3.705 3.960 0.002 0.000 0.209 113 G C -0.013 174.854 174.900 -0.056 0.000 0.993 113 G CA -0.030 45.021 45.100 -0.081 0.000 0.669 113 G HN 0.327 nan 8.290 nan 0.000 0.519 114 E N 1.041 121.213 120.200 -0.047 0.000 2.256 114 E HA 0.504 4.855 4.350 0.002 0.000 0.243 114 E C 0.272 176.864 176.600 -0.014 0.000 0.925 114 E CA -0.595 55.793 56.400 -0.020 0.000 0.748 114 E CB 0.205 29.903 29.700 -0.004 0.000 1.206 114 E HN 0.285 nan 8.360 nan 0.000 0.428 115 K N 4.479 124.872 120.400 -0.013 0.000 2.310 115 K HA 0.295 4.616 4.320 0.002 0.000 0.290 115 K C -0.333 176.269 176.600 0.003 0.000 1.077 115 K CA -0.232 56.050 56.287 -0.007 0.000 0.922 115 K CB 0.705 33.199 32.500 -0.010 0.000 1.057 115 K HN 0.482 nan 8.250 nan 0.000 0.479 116 L N 2.021 123.250 121.223 0.010 0.000 2.334 116 L HA 0.333 4.674 4.340 0.002 0.000 0.270 116 L C 1.011 177.890 176.870 0.015 0.000 1.018 116 L CA -0.889 53.960 54.840 0.016 0.000 0.811 116 L CB 1.682 43.757 42.059 0.026 0.000 1.271 116 L HN 0.673 nan 8.230 nan 0.000 0.443 117 T N -3.477 111.086 114.554 0.015 0.000 2.828 117 T HA 0.059 4.410 4.350 0.002 0.000 0.290 117 T C 0.619 175.329 174.700 0.017 0.000 1.019 117 T CA -0.532 61.576 62.100 0.014 0.000 1.031 117 T CB 1.021 69.895 68.868 0.011 0.000 1.001 117 T HN 0.530 nan 8.240 nan 0.000 0.531 118 D N 0.416 120.825 120.400 0.015 0.000 2.149 118 D HA -0.051 4.590 4.640 0.002 0.000 0.198 118 D C 2.043 178.353 176.300 0.017 0.000 0.990 118 D CA 1.285 55.295 54.000 0.017 0.000 0.839 118 D CB -0.114 40.694 40.800 0.013 0.000 0.948 118 D HN 0.759 nan 8.370 nan 0.000 0.460 119 E N 0.297 120.505 120.200 0.014 0.000 2.106 119 E HA -0.119 4.232 4.350 0.002 0.000 0.192 119 E C 1.963 178.572 176.600 0.016 0.000 0.984 119 E CA 0.816 57.224 56.400 0.013 0.000 0.806 119 E CB -0.033 29.673 29.700 0.010 0.000 0.750 119 E HN 0.381 nan 8.360 nan 0.000 0.458 120 E N -0.110 120.100 120.200 0.017 0.000 2.072 120 E HA -0.137 4.214 4.350 0.002 0.000 0.191 120 E C 2.043 178.659 176.600 0.026 0.000 0.985 120 E CA 1.073 57.486 56.400 0.021 0.000 0.801 120 E CB 0.088 29.801 29.700 0.021 0.000 0.750 120 E HN 0.065 nan 8.360 nan 0.000 0.452 121 V N 1.859 121.791 119.914 0.029 0.000 2.343 121 V HA -0.244 3.877 4.120 0.002 0.000 0.247 121 V C 1.634 177.747 176.094 0.032 0.000 1.051 121 V CA 1.893 64.215 62.300 0.036 0.000 1.036 121 V CB -0.439 31.408 31.823 0.041 0.000 0.654 121 V HN 0.201 nan 8.190 nan 0.000 0.451 122 D N -0.250 120.165 120.400 0.025 0.000 2.149 122 D HA -0.184 4.457 4.640 0.002 0.000 0.198 122 D C 2.198 178.509 176.300 0.020 0.000 0.990 122 D CA 1.421 55.434 54.000 0.021 0.000 0.839 122 D CB -0.155 40.654 40.800 0.016 0.000 0.948 122 D HN 0.461 nan 8.370 nan 0.000 0.460 123 E N 0.313 120.524 120.200 0.018 0.000 2.072 123 E HA -0.090 4.261 4.350 0.002 0.000 0.191 123 E C 2.125 178.734 176.600 0.016 0.000 0.985 123 E CA 0.801 57.210 56.400 0.015 0.000 0.801 123 E CB -0.208 29.500 29.700 0.013 0.000 0.750 123 E HN 0.248 nan 8.360 nan 0.000 0.452 124 M N -0.238 119.375 119.600 0.021 0.000 2.108 124 M HA -0.177 4.304 4.480 0.002 0.000 0.261 124 M C 1.896 178.206 176.300 0.017 0.000 1.066 124 M CA 1.142 56.454 55.300 0.019 0.000 1.107 124 M CB -0.288 32.330 32.600 0.029 0.000 1.356 124 M HN 0.175 nan 8.290 nan 0.000 0.406 125 I N 0.016 120.601 120.570 0.024 0.000 2.226 125 I HA -0.251 3.920 4.170 0.002 0.000 0.245 125 I C 2.332 178.466 176.117 0.029 0.000 1.100 125 I CA 1.581 62.900 61.300 0.032 0.000 1.374 125 I CB -1.100 36.922 38.000 0.037 0.000 1.057 125 I HN 0.351 nan 8.210 nan 0.000 0.413 126 R N 0.677 121.190 120.500 0.021 0.000 2.200 126 R HA -0.172 4.169 4.340 0.002 0.000 0.234 126 R C 1.875 178.182 176.300 0.012 0.000 1.127 126 R CA 0.951 57.061 56.100 0.017 0.000 0.989 126 R CB -0.172 30.135 30.300 0.013 0.000 0.869 126 R HN 0.513 nan 8.270 nan 0.000 0.459 127 E N -0.420 119.784 120.200 0.007 0.000 2.338 127 E HA -0.106 4.245 4.350 0.002 0.000 0.197 127 E C 1.379 177.973 176.600 -0.009 0.000 1.007 127 E CA 0.963 57.361 56.400 -0.004 0.000 0.849 127 E CB 0.232 29.926 29.700 -0.010 0.000 0.774 127 E HN 0.357 nan 8.360 nan 0.000 0.506 128 A N 0.597 123.420 122.820 0.006 0.000 2.066 128 A HA 0.024 4.345 4.320 0.002 0.000 0.198 128 A C 0.602 178.209 177.584 0.038 0.000 1.405 128 A CA -0.342 51.703 52.037 0.012 0.000 0.973 128 A CB 0.445 19.463 19.000 0.030 0.000 1.026 128 A HN 0.081 nan 8.150 nan 0.000 0.474 129 D N 0.104 120.533 120.400 0.048 0.000 2.458 129 D HA 0.265 4.907 4.640 0.002 0.000 0.243 129 D C 0.741 177.066 176.300 0.042 0.000 1.146 129 D CA 0.439 54.474 54.000 0.060 0.000 0.877 129 D CB 0.431 41.264 40.800 0.054 0.000 1.176 129 D HN 0.323 nan 8.370 nan 0.000 0.461 130 I N 1.701 122.299 120.570 0.046 0.000 3.565 130 I HA 0.006 4.177 4.170 0.002 0.000 0.287 130 I C 1.468 177.605 176.117 0.035 0.000 1.193 130 I CA -0.017 61.303 61.300 0.032 0.000 1.402 130 I CB 0.116 38.131 38.000 0.026 0.000 1.284 130 I HN 0.391 nan 8.210 nan 0.000 0.454 131 D N 0.924 121.354 120.400 0.049 0.000 2.340 131 D HA 0.051 4.692 4.640 0.002 0.000 0.220 131 D C 1.536 177.858 176.300 0.038 0.000 1.039 131 D CA 0.826 54.854 54.000 0.046 0.000 0.866 131 D CB 0.124 40.960 40.800 0.061 0.000 0.913 131 D HN 0.341 nan 8.370 nan 0.000 0.523 132 G N 1.745 110.567 108.800 0.036 0.000 2.143 132 G HA2 -0.304 3.657 3.960 0.002 0.000 0.249 132 G HA3 -0.304 3.657 3.960 0.002 0.000 0.249 132 G C 0.548 175.459 174.900 0.017 0.000 0.981 132 G CA 0.479 45.594 45.100 0.025 0.000 0.665 132 G HN 0.534 nan 8.290 nan 0.000 0.528 133 D N 0.114 120.526 120.400 0.020 0.000 2.363 133 D HA 0.319 4.960 4.640 0.002 0.000 0.226 133 D C 1.827 178.118 176.300 -0.015 0.000 1.020 133 D CA 0.714 54.710 54.000 -0.008 0.000 0.892 133 D CB -0.729 40.052 40.800 -0.032 0.000 0.900 133 D HN 1.630 nan 8.370 nan 0.000 0.531 134 G N -0.214 108.591 108.800 0.009 0.000 2.143 134 G HA2 -0.273 3.688 3.960 0.002 0.000 0.248 134 G HA3 -0.273 3.688 3.960 0.002 0.000 0.248 134 G C -0.060 174.852 174.900 0.019 0.000 0.991 134 G CA 0.340 45.447 45.100 0.011 0.000 0.689 134 G HN 0.520 nan 8.290 nan 0.000 0.522 135 Q N -1.487 118.337 119.800 0.041 0.000 2.495 135 Q HA 0.650 4.991 4.340 0.002 0.000 0.287 135 Q C -1.021 175.086 176.000 0.180 0.000 1.078 135 Q CA -1.040 54.817 55.803 0.090 0.000 0.793 135 Q CB 2.908 31.668 28.738 0.036 0.000 1.459 135 Q HN 0.242 nan 8.270 nan 0.000 0.422 136 V N 2.832 122.891 119.914 0.241 0.000 2.326 136 V HA 0.186 4.307 4.120 0.002 0.000 0.281 136 V C -0.149 176.192 176.094 0.412 0.000 1.015 136 V CA -0.823 61.647 62.300 0.283 0.000 0.823 136 V CB 0.675 32.652 31.823 0.257 0.000 1.009 136 V HN 0.757 nan 8.190 nan 0.000 0.436 137 N N 3.368 122.283 118.700 0.358 0.000 2.322 137 N HA 0.053 4.794 4.740 0.002 0.000 0.270 137 N C 0.882 176.482 175.510 0.150 0.000 1.286 137 N CA -0.288 52.906 53.050 0.241 0.000 0.948 137 N CB 0.429 38.967 38.487 0.085 0.000 1.164 137 N HN 0.437 nan 8.380 nan 0.000 0.551 138 Y N -1.036 119.095 120.300 -0.283 0.000 2.263 138 Y HA -0.033 4.517 4.550 0.000 0.000 0.292 138 Y C 2.288 178.066 175.900 -0.204 0.000 1.130 138 Y CA 1.810 59.536 58.100 -0.623 0.000 1.179 138 Y CB -0.138 37.836 38.460 -0.809 0.000 0.998 138 Y HN 0.806 nan 8.280 nan 0.000 0.532 139 E N 0.070 120.183 120.200 -0.146 0.000 2.072 139 E HA -0.227 4.124 4.350 0.002 0.000 0.191 139 E C 1.869 178.399 176.600 -0.116 0.000 0.985 139 E CA 1.458 57.773 56.400 -0.141 0.000 0.801 139 E CB -0.076 29.601 29.700 -0.039 0.000 0.750 139 E HN 0.643 nan 8.360 nan 0.000 0.452 140 E N -0.209 119.976 120.200 -0.025 0.000 2.051 140 E HA -0.195 4.157 4.350 0.002 0.000 0.192 140 E C 1.845 178.462 176.600 0.029 0.000 0.991 140 E CA 1.243 57.658 56.400 0.025 0.000 0.799 140 E CB -0.242 29.517 29.700 0.098 0.000 0.748 140 E HN 0.271 nan 8.360 nan 0.000 0.449 141 F N 1.061 120.939 119.950 -0.120 0.000 2.102 141 F HA -0.236 4.292 4.527 0.001 0.000 0.298 141 F C 2.159 177.825 175.800 -0.222 0.000 1.105 141 F CA 1.089 59.024 58.000 -0.109 0.000 1.239 141 F CB -0.242 38.781 39.000 0.039 0.000 0.991 141 F HN -0.189 nan 8.300 nan 0.000 0.474 142 V N 0.446 120.196 119.914 -0.274 0.000 2.282 142 V HA -0.398 3.724 4.120 0.002 0.000 0.249 142 V C 2.405 178.370 176.094 -0.215 0.000 1.057 142 V CA 2.422 64.535 62.300 -0.312 0.000 1.032 142 V CB -0.972 30.619 31.823 -0.387 0.000 0.645 142 V HN 0.488 nan 8.190 nan 0.000 0.447 143 Q N -0.670 119.032 119.800 -0.164 0.000 2.084 143 Q HA -0.258 4.084 4.340 0.002 0.000 0.202 143 Q C 2.277 178.199 176.000 -0.131 0.000 0.978 143 Q CA 2.289 58.022 55.803 -0.116 0.000 0.844 143 Q CB -0.181 28.511 28.738 -0.076 0.000 0.898 143 Q HN 0.691 nan 8.270 nan 0.000 0.426 144 M N -0.507 118.992 119.600 -0.169 0.000 2.086 144 M HA -0.176 4.305 4.480 0.002 0.000 0.261 144 M C 1.381 177.545 176.300 -0.227 0.000 1.067 144 M CA 1.373 56.557 55.300 -0.192 0.000 1.116 144 M CB 0.113 32.569 32.600 -0.238 0.000 1.348 144 M HN 0.279 nan 8.290 nan 0.000 0.407 145 M N 0.180 119.589 119.600 -0.318 0.000 2.492 145 M HA 0.077 4.558 4.480 0.002 0.000 0.262 145 M C 0.798 177.007 176.300 -0.152 0.000 1.090 145 M CA 0.620 55.757 55.300 -0.273 0.000 1.110 145 M CB -1.326 31.059 32.600 -0.358 0.000 1.407 145 M HN 0.146 nan 8.290 nan 0.000 0.470 146 T N 0.000 114.475 114.554 -0.132 0.000 3.816 146 T HA 0.000 4.351 4.350 0.002 0.000 0.228 146 T CA 0.000 62.050 62.100 -0.084 0.000 1.349 146 T CB 0.000 68.823 68.868 -0.074 0.000 0.612 146 T HN 0.000 nan 8.240 nan 0.000 0.658