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 2w73_1_A DATA FIRST_RESID 3 DATA SEQUENCE QLTEEQIAEF KEAFSLFDKD GDGTITTKEL GTVMRSLGQN PTEAELQDMI DATA SEQUENCE NEVDADGNGT IDFPEFLTMM ARKMKDTDSE EEIREAFRVF DKDGNGYISA DATA SEQUENCE AELRHVMTNL GEKLTDEEVD EMIREADIDG DGQVNYEEFV QMMTA 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 0.000 176.026 176.000 0.044 0.000 1.003 3 Q CA 0.000 55.824 55.803 0.034 0.000 1.022 3 Q CB 0.000 28.759 28.738 0.036 0.000 1.108 4 L N 2.218 123.476 121.223 0.059 0.000 2.453 4 L HA 0.421 4.765 4.340 0.005 0.000 0.272 4 L C 0.039 176.934 176.870 0.041 0.000 1.182 4 L CA 1.006 55.892 54.840 0.077 0.000 0.858 4 L CB 0.790 42.919 42.059 0.117 0.000 1.120 4 L HN 0.678 nan 8.230 nan 0.000 0.474 5 T N -0.294 114.272 114.554 0.020 0.000 2.944 5 T HA 0.349 4.702 4.350 0.005 0.000 0.284 5 T C 0.841 175.527 174.700 -0.023 0.000 1.010 5 T CA -0.665 61.433 62.100 -0.004 0.000 1.025 5 T CB 0.943 69.803 68.868 -0.014 0.000 1.079 5 T HN 0.671 nan 8.240 nan 0.000 0.516 6 E N 0.449 120.636 120.200 -0.022 0.000 2.110 6 E HA -0.153 4.200 4.350 0.005 0.000 0.193 6 E C 1.845 178.412 176.600 -0.054 0.000 0.988 6 E CA 1.286 57.670 56.400 -0.027 0.000 0.804 6 E CB -0.009 29.680 29.700 -0.019 0.000 0.745 6 E HN 0.746 nan 8.360 nan 0.000 0.458 7 E N 0.998 121.161 120.200 -0.062 0.000 2.072 7 E HA -0.175 4.178 4.350 0.005 0.000 0.191 7 E C 2.022 178.521 176.600 -0.168 0.000 0.985 7 E CA 0.821 57.171 56.400 -0.084 0.000 0.801 7 E CB -0.048 29.616 29.700 -0.060 0.000 0.750 7 E HN 0.191 nan 8.360 nan 0.000 0.452 8 Q N 0.105 119.777 119.800 -0.212 0.000 2.077 8 Q HA -0.194 4.149 4.340 0.005 0.000 0.206 8 Q C 2.190 177.732 176.000 -0.763 0.000 0.989 8 Q CA 1.477 56.993 55.803 -0.479 0.000 0.853 8 Q CB -0.175 28.385 28.738 -0.298 0.000 0.907 8 Q HN 0.330 nan 8.270 nan 0.000 0.418 9 I N 0.182 120.566 120.570 -0.310 0.000 2.286 9 I HA -0.283 3.890 4.170 0.005 0.000 0.248 9 I C 2.377 178.468 176.117 -0.044 0.000 1.115 9 I CA 0.935 62.187 61.300 -0.080 0.000 1.392 9 I CB -0.411 37.621 38.000 0.055 0.000 1.065 9 I HN 0.185 nan 8.210 nan 0.000 0.418 10 A N 0.614 123.384 122.820 -0.083 0.000 1.908 10 A HA -0.248 4.075 4.320 0.005 0.000 0.218 10 A C 2.234 179.819 177.584 0.001 0.000 1.181 10 A CA 1.879 53.903 52.037 -0.021 0.000 0.627 10 A CB -0.627 18.355 19.000 -0.030 0.000 0.818 10 A HN 0.470 nan 8.150 nan 0.000 0.445 11 E N -1.020 119.112 120.200 -0.113 0.000 2.077 11 E HA -0.177 4.177 4.350 0.005 0.000 0.193 11 E C 1.710 178.405 176.600 0.159 0.000 0.989 11 E CA 1.347 57.719 56.400 -0.048 0.000 0.800 11 E CB -0.322 29.290 29.700 -0.146 0.000 0.746 11 E HN 0.679 nan 8.360 nan 0.000 0.452 12 F N 1.440 121.529 119.950 0.232 0.000 2.186 12 F HA -0.073 4.456 4.527 0.003 0.000 0.299 12 F C 2.089 178.160 175.800 0.452 0.000 1.090 12 F CA 0.843 59.044 58.000 0.335 0.000 1.307 12 F CB -0.587 38.612 39.000 0.332 0.000 1.019 12 F HN -0.118 nan 8.300 nan 0.000 0.489 13 K N 0.050 120.803 120.400 0.588 0.000 2.057 13 K HA -0.211 4.112 4.320 0.005 0.000 0.207 13 K C 2.007 178.828 176.600 0.368 0.000 1.049 13 K CA 1.570 58.157 56.287 0.501 0.000 0.931 13 K CB -0.255 32.387 32.500 0.237 0.000 0.714 13 K HN 0.113 nan 8.250 nan 0.000 0.440 14 E N 0.991 121.352 120.200 0.268 0.000 2.110 14 E HA -0.145 4.208 4.350 0.005 0.000 0.193 14 E C 1.747 178.477 176.600 0.216 0.000 0.988 14 E CA 1.365 57.879 56.400 0.191 0.000 0.804 14 E CB -0.071 29.708 29.700 0.132 0.000 0.745 14 E HN 0.298 nan 8.360 nan 0.000 0.458 15 A N -0.164 122.847 122.820 0.318 0.000 1.898 15 A HA -0.118 4.205 4.320 0.005 0.000 0.216 15 A C 2.175 179.939 177.584 0.300 0.000 1.181 15 A CA 1.278 53.545 52.037 0.384 0.000 0.620 15 A CB -0.973 18.386 19.000 0.598 0.000 0.819 15 A HN 0.466 nan 8.150 nan 0.000 0.442 16 F N 1.219 121.135 119.950 -0.056 0.000 2.126 16 F HA -0.177 4.354 4.527 0.007 0.000 0.299 16 F C 2.507 178.259 175.800 -0.081 0.000 1.096 16 F CA 1.952 59.660 58.000 -0.485 0.000 1.255 16 F CB -0.092 38.691 39.000 -0.362 0.000 0.997 16 F HN 0.194 nan 8.300 nan 0.000 0.479 17 S N 0.553 116.343 115.700 0.151 0.000 2.447 17 S HA -0.095 4.378 4.470 0.005 0.000 0.233 17 S C 2.067 176.648 174.600 -0.031 0.000 1.006 17 S CA 0.814 59.060 58.200 0.077 0.000 0.957 17 S CB -0.382 62.901 63.200 0.138 0.000 0.773 17 S HN 0.358 nan 8.310 nan 0.000 0.507 18 L N -0.309 120.885 121.223 -0.049 0.000 2.046 18 L HA -0.115 4.228 4.340 0.005 0.000 0.208 18 L C 1.900 178.585 176.870 -0.308 0.000 1.077 18 L CA 1.469 56.197 54.840 -0.187 0.000 0.747 18 L CB -0.412 41.467 42.059 -0.299 0.000 0.896 18 L HN 0.334 nan 8.230 nan 0.000 0.432 19 F N -0.557 119.257 119.950 -0.228 0.000 2.179 19 F HA -0.105 4.425 4.527 0.005 0.000 0.292 19 F C 1.419 177.042 175.800 -0.296 0.000 1.089 19 F CA 0.502 58.342 58.000 -0.267 0.000 1.295 19 F CB -0.201 38.583 39.000 -0.360 0.000 1.041 19 F HN -0.013 nan 8.300 nan 0.000 0.487 20 D N 0.778 121.038 120.400 -0.233 0.000 2.688 20 D HA 0.025 4.668 4.640 0.005 0.000 0.228 20 D C 1.278 177.524 176.300 -0.090 0.000 1.116 20 D CA 0.208 54.070 54.000 -0.231 0.000 1.023 20 D CB -0.039 40.525 40.800 -0.393 0.000 1.100 20 D HN 0.056 nan 8.370 nan 0.000 0.487 21 K N 0.471 120.830 120.400 -0.067 0.000 2.147 21 K HA -0.150 4.174 4.320 0.005 0.000 0.205 21 K C 1.036 177.624 176.600 -0.020 0.000 1.049 21 K CA 1.446 57.707 56.287 -0.043 0.000 0.936 21 K CB 0.284 32.758 32.500 -0.044 0.000 0.722 21 K HN 0.361 nan 8.250 nan 0.000 0.446 22 D N -1.533 118.859 120.400 -0.014 0.000 2.340 22 D HA 0.021 4.664 4.640 0.005 0.000 0.220 22 D C 0.938 177.248 176.300 0.016 0.000 1.039 22 D CA 0.705 54.706 54.000 0.001 0.000 0.866 22 D CB 0.006 40.808 40.800 0.003 0.000 0.913 22 D HN 0.215 nan 8.370 nan 0.000 0.523 23 G N 1.933 110.748 108.800 0.024 0.000 2.203 23 G HA2 -0.330 3.634 3.960 0.005 0.000 0.263 23 G HA3 -0.330 3.634 3.960 0.005 0.000 0.263 23 G C 0.567 175.509 174.900 0.071 0.000 1.012 23 G CA 0.667 45.800 45.100 0.056 0.000 0.749 23 G HN 0.575 nan 8.290 nan 0.000 0.512 24 D N -0.592 119.848 120.400 0.066 0.000 2.340 24 D HA 0.325 4.968 4.640 0.005 0.000 0.220 24 D C 1.797 178.160 176.300 0.105 0.000 1.039 24 D CA 0.658 54.699 54.000 0.068 0.000 0.866 24 D CB -0.582 40.245 40.800 0.046 0.000 0.913 24 D HN 1.550 nan 8.370 nan 0.000 0.523 25 G N 0.024 108.932 108.800 0.181 0.000 2.157 25 G HA2 -0.216 3.747 3.960 0.005 0.000 0.248 25 G HA3 -0.216 3.747 3.960 0.005 0.000 0.248 25 G C 0.323 175.434 174.900 0.351 0.000 0.979 25 G CA 0.568 45.841 45.100 0.288 0.000 0.650 25 G HN 0.918 nan 8.290 nan 0.000 0.529 26 T N -1.563 113.126 114.554 0.225 0.000 2.900 26 T HA 0.740 5.093 4.350 0.005 0.000 0.295 26 T C -0.356 174.356 174.700 0.020 0.000 1.044 26 T CA -0.903 61.295 62.100 0.164 0.000 0.995 26 T CB 2.344 71.272 68.868 0.099 0.000 1.072 26 T HN 0.605 nan 8.240 nan 0.000 0.473 27 I N 3.665 124.217 120.570 -0.030 0.000 2.312 27 I HA 0.354 4.527 4.170 0.005 0.000 0.290 27 I C 1.108 177.207 176.117 -0.030 0.000 1.008 27 I CA -0.747 60.492 61.300 -0.102 0.000 1.226 27 I CB 1.706 39.576 38.000 -0.216 0.000 1.371 27 I HN 0.923 nan 8.210 nan 0.000 0.468 28 T N 0.148 114.693 114.554 -0.015 0.000 2.874 28 T HA 0.149 4.502 4.350 0.005 0.000 0.281 28 T C 1.468 176.172 174.700 0.007 0.000 0.994 28 T CA -0.086 62.015 62.100 0.001 0.000 1.015 28 T CB 1.378 70.249 68.868 0.005 0.000 1.028 28 T HN 0.752 nan 8.240 nan 0.000 0.523 29 T N -0.464 114.095 114.554 0.009 0.000 2.699 29 T HA -0.159 4.194 4.350 0.005 0.000 0.268 29 T C 1.726 176.438 174.700 0.021 0.000 1.036 29 T CA 0.808 62.916 62.100 0.014 0.000 1.147 29 T CB -0.460 68.414 68.868 0.010 0.000 0.862 29 T HN 0.497 nan 8.240 nan 0.000 0.446 30 K N 1.397 121.806 120.400 0.016 0.000 2.057 30 K HA 0.018 4.341 4.320 0.005 0.000 0.207 30 K C 2.423 179.036 176.600 0.022 0.000 1.049 30 K CA 1.512 57.808 56.287 0.015 0.000 0.931 30 K CB -0.507 31.998 32.500 0.008 0.000 0.714 30 K HN 0.641 nan 8.250 nan 0.000 0.440 31 E N 0.533 120.747 120.200 0.025 0.000 2.072 31 E HA -0.162 4.191 4.350 0.005 0.000 0.191 31 E C 1.968 178.632 176.600 0.106 0.000 0.985 31 E CA 0.662 57.085 56.400 0.038 0.000 0.801 31 E CB -0.157 29.554 29.700 0.019 0.000 0.750 31 E HN 0.016 nan 8.360 nan 0.000 0.452 32 L N 0.782 122.079 121.223 0.124 0.000 2.042 32 L HA -0.105 4.238 4.340 0.005 0.000 0.210 32 L C 2.193 179.152 176.870 0.147 0.000 1.076 32 L CA 2.258 57.216 54.840 0.197 0.000 0.749 32 L CB -0.903 41.210 42.059 0.090 0.000 0.893 32 L HN 0.125 nan 8.230 nan 0.000 0.432 33 G N -2.163 106.683 108.800 0.076 0.000 2.418 33 G HA2 -0.258 3.705 3.960 0.005 0.000 0.217 33 G HA3 -0.258 3.705 3.960 0.005 0.000 0.217 33 G C 1.458 176.378 174.900 0.033 0.000 1.158 33 G CA 1.186 46.316 45.100 0.049 0.000 0.771 33 G HN 0.432 nan 8.290 nan 0.000 0.545 34 T N 0.808 115.375 114.554 0.022 0.000 2.684 34 T HA -0.128 4.226 4.350 0.005 0.000 0.267 34 T C 2.567 177.248 174.700 -0.031 0.000 1.036 34 T CA 1.393 63.487 62.100 -0.008 0.000 1.148 34 T CB -0.283 68.573 68.868 -0.020 0.000 0.863 34 T HN 0.075 nan 8.240 nan 0.000 0.436 35 V N 1.479 121.366 119.914 -0.045 0.000 2.358 35 V HA -0.150 3.974 4.120 0.005 0.000 0.246 35 V C 2.471 178.543 176.094 -0.037 0.000 1.047 35 V CA 1.570 63.793 62.300 -0.129 0.000 1.035 35 V CB -0.627 30.943 31.823 -0.421 0.000 0.658 35 V HN 0.494 nan 8.190 nan 0.000 0.452 36 M N -0.740 118.886 119.600 0.044 0.000 2.159 36 M HA -0.170 4.313 4.480 0.005 0.000 0.263 36 M C 2.441 178.753 176.300 0.020 0.000 1.063 36 M CA 1.747 57.078 55.300 0.053 0.000 1.110 36 M CB -0.476 32.169 32.600 0.074 0.000 1.374 36 M HN 0.224 nan 8.290 nan 0.000 0.411 37 R N -0.481 120.024 120.500 0.008 0.000 2.081 37 R HA -0.069 4.274 4.340 0.005 0.000 0.235 37 R C 2.376 178.670 176.300 -0.011 0.000 1.131 37 R CA 1.516 57.616 56.100 -0.001 0.000 0.960 37 R CB -0.431 29.867 30.300 -0.003 0.000 0.856 37 R HN 0.266 nan 8.270 nan 0.000 0.436 38 S N 1.108 116.793 115.700 -0.025 0.000 2.399 38 S HA -0.030 4.444 4.470 0.005 0.000 0.231 38 S C 1.688 176.274 174.600 -0.024 0.000 1.022 38 S CA 0.901 59.081 58.200 -0.033 0.000 0.983 38 S CB -0.044 63.121 63.200 -0.058 0.000 0.803 38 S HN 0.242 nan 8.310 nan 0.000 0.480 39 L N 0.494 121.707 121.223 -0.017 0.000 2.599 39 L HA 0.192 4.535 4.340 0.005 0.000 0.230 39 L C 1.626 178.499 176.870 0.004 0.000 1.141 39 L CA 0.432 55.271 54.840 -0.002 0.000 0.877 39 L CB -0.587 41.480 42.059 0.013 0.000 1.009 39 L HN 0.487 nan 8.230 nan 0.000 0.447 40 G N -0.357 108.443 108.800 0.001 0.000 2.141 40 G HA2 -0.230 3.733 3.960 0.005 0.000 0.231 40 G HA3 -0.230 3.733 3.960 0.005 0.000 0.231 40 G C 0.140 175.043 174.900 0.005 0.000 0.984 40 G CA -0.227 44.874 45.100 0.002 0.000 0.660 40 G HN 0.433 nan 8.290 nan 0.000 0.525 41 Q N -0.900 118.905 119.800 0.010 0.000 2.169 41 Q HA 0.653 4.996 4.340 0.005 0.000 0.234 41 Q C 0.074 176.080 176.000 0.011 0.000 0.980 41 Q CA -0.714 55.096 55.803 0.012 0.000 0.941 41 Q CB 0.796 29.545 28.738 0.019 0.000 1.199 41 Q HN 0.111 nan 8.270 nan 0.000 0.496 42 N N 0.868 119.574 118.700 0.010 0.000 2.664 42 N HA 0.207 4.950 4.740 0.005 0.000 0.287 42 N C -2.643 172.873 175.510 0.010 0.000 1.869 42 N CA -1.176 51.879 53.050 0.009 0.000 0.832 42 N CB 0.649 39.139 38.487 0.005 0.000 1.293 42 N HN 0.338 nan 8.380 nan 0.000 0.498 43 P HA 0.130 nan 4.420 nan 0.000 0.268 43 P C 0.136 177.443 177.300 0.011 0.000 1.205 43 P CA 0.009 63.116 63.100 0.013 0.000 0.771 43 P CB 0.716 32.427 31.700 0.019 0.000 0.858 44 T N -1.381 113.178 114.554 0.008 0.000 2.816 44 T HA 0.092 4.445 4.350 0.005 0.000 0.282 44 T C 1.266 175.971 174.700 0.007 0.000 0.993 44 T CA -0.324 61.780 62.100 0.007 0.000 0.994 44 T CB 1.046 69.917 68.868 0.004 0.000 1.025 44 T HN 0.389 nan 8.240 nan 0.000 0.529 45 E N 1.015 121.219 120.200 0.006 0.000 2.097 45 E HA -0.149 4.204 4.350 0.005 0.000 0.196 45 E C 2.223 178.826 176.600 0.005 0.000 1.000 45 E CA 2.015 58.419 56.400 0.006 0.000 0.804 45 E CB -0.960 28.743 29.700 0.005 0.000 0.740 45 E HN 0.801 nan 8.360 nan 0.000 0.454 46 A N 0.392 123.214 122.820 0.003 0.000 1.930 46 A HA -0.170 4.153 4.320 0.005 0.000 0.217 46 A C 2.054 179.639 177.584 0.001 0.000 1.175 46 A CA 1.606 53.644 52.037 0.002 0.000 0.627 46 A CB -0.526 18.475 19.000 0.001 0.000 0.815 46 A HN 0.366 nan 8.150 nan 0.000 0.443 47 E N -0.170 120.031 120.200 0.002 0.000 2.106 47 E HA -0.128 4.225 4.350 0.005 0.000 0.192 47 E C 1.899 178.501 176.600 0.003 0.000 0.984 47 E CA 1.074 57.476 56.400 0.002 0.000 0.806 47 E CB -0.266 29.437 29.700 0.004 0.000 0.750 47 E HN 0.625 nan 8.360 nan 0.000 0.458 48 L N 0.601 121.828 121.223 0.007 0.000 2.056 48 L HA -0.211 4.132 4.340 0.005 0.000 0.207 48 L C 2.677 179.549 176.870 0.002 0.000 1.078 48 L CA 0.952 55.797 54.840 0.009 0.000 0.749 48 L CB -0.236 41.832 42.059 0.015 0.000 0.901 48 L HN 0.103 nan 8.230 nan 0.000 0.433 49 Q N 0.448 120.249 119.800 0.002 0.000 2.124 49 Q HA -0.269 4.074 4.340 0.005 0.000 0.202 49 Q C 1.716 177.713 176.000 -0.005 0.000 0.977 49 Q CA 2.141 57.943 55.803 -0.001 0.000 0.850 49 Q CB -0.202 28.536 28.738 0.000 0.000 0.901 49 Q HN 0.461 nan 8.270 nan 0.000 0.429 50 D N -0.974 119.422 120.400 -0.005 0.000 2.117 50 D HA -0.200 4.444 4.640 0.005 0.000 0.197 50 D C 1.899 178.190 176.300 -0.014 0.000 0.987 50 D CA 1.516 55.511 54.000 -0.009 0.000 0.829 50 D CB -0.125 40.670 40.800 -0.008 0.000 0.961 50 D HN 0.402 nan 8.370 nan 0.000 0.460 51 M N -0.319 119.272 119.600 -0.014 0.000 2.159 51 M HA -0.100 4.383 4.480 0.005 0.000 0.263 51 M C 1.783 178.065 176.300 -0.029 0.000 1.063 51 M CA 1.334 56.621 55.300 -0.022 0.000 1.110 51 M CB -0.041 32.549 32.600 -0.017 0.000 1.374 51 M HN 0.128 nan 8.290 nan 0.000 0.411 52 I N 0.488 121.045 120.570 -0.022 0.000 2.252 52 I HA -0.289 3.884 4.170 0.005 0.000 0.245 52 I C 1.748 177.855 176.117 -0.018 0.000 1.102 52 I CA 0.867 62.155 61.300 -0.020 0.000 1.385 52 I CB -0.747 37.246 38.000 -0.011 0.000 1.064 52 I HN 0.353 nan 8.210 nan 0.000 0.414 53 N N 1.052 119.743 118.700 -0.015 0.000 2.223 53 N HA -0.188 4.555 4.740 0.005 0.000 0.185 53 N C 1.636 177.135 175.510 -0.019 0.000 1.016 53 N CA 1.171 54.213 53.050 -0.014 0.000 0.863 53 N CB -0.296 38.184 38.487 -0.011 0.000 0.983 53 N HN 0.433 nan 8.380 nan 0.000 0.429 54 E N -0.029 120.156 120.200 -0.025 0.000 2.160 54 E HA -0.117 4.236 4.350 0.005 0.000 0.195 54 E C 1.255 177.833 176.600 -0.037 0.000 0.991 54 E CA 1.208 57.589 56.400 -0.032 0.000 0.810 54 E CB 0.175 29.852 29.700 -0.038 0.000 0.742 54 E HN 0.365 nan 8.360 nan 0.000 0.466 55 V N -2.158 117.734 119.914 -0.038 0.000 3.380 55 V HA 0.170 4.293 4.120 0.005 0.000 0.307 55 V C 0.141 176.221 176.094 -0.023 0.000 1.434 55 V CA -0.315 61.961 62.300 -0.041 0.000 1.075 55 V CB 0.548 32.334 31.823 -0.061 0.000 0.954 55 V HN -0.112 nan 8.190 nan 0.000 0.444 56 D N 1.824 122.215 120.400 -0.015 0.000 2.558 56 D HA 0.525 5.169 4.640 0.005 0.000 0.221 56 D C 1.450 177.748 176.300 -0.003 0.000 1.143 56 D CA 0.653 54.651 54.000 -0.004 0.000 1.010 56 D CB 1.093 41.892 40.800 -0.002 0.000 1.068 56 D HN 0.381 nan 8.370 nan 0.000 0.511 57 A N 3.041 125.859 122.820 -0.003 0.000 1.940 57 A HA -0.205 4.118 4.320 0.005 0.000 0.219 57 A C 1.671 179.256 177.584 0.002 0.000 1.176 57 A CA 1.738 53.773 52.037 -0.003 0.000 0.631 57 A CB -0.159 18.839 19.000 -0.004 0.000 0.814 57 A HN 0.561 nan 8.150 nan 0.000 0.446 58 D N -2.452 117.952 120.400 0.007 0.000 2.339 58 D HA 0.268 4.911 4.640 0.005 0.000 0.217 58 D C 1.148 177.453 176.300 0.008 0.000 1.050 58 D CA 0.802 54.807 54.000 0.009 0.000 0.856 58 D CB -0.727 40.082 40.800 0.014 0.000 0.922 58 D HN 0.797 nan 8.370 nan 0.000 0.518 59 G N 1.925 110.728 108.800 0.006 0.000 2.168 59 G HA2 -0.386 3.578 3.960 0.005 0.000 0.257 59 G HA3 -0.386 3.578 3.960 0.005 0.000 0.257 59 G C 0.806 175.710 174.900 0.007 0.000 0.997 59 G CA 0.604 45.707 45.100 0.005 0.000 0.708 59 G HN 0.589 nan 8.290 nan 0.000 0.520 60 N N 0.181 118.888 118.700 0.011 0.000 2.398 60 N HA 0.322 5.065 4.740 0.005 0.000 0.188 60 N C 1.725 177.243 175.510 0.014 0.000 1.122 60 N CA 1.077 54.136 53.050 0.014 0.000 0.866 60 N CB -0.247 38.251 38.487 0.019 0.000 0.970 60 N HN 1.601 nan 8.380 nan 0.000 0.462 61 G N -0.571 108.236 108.800 0.012 0.000 2.176 61 G HA2 -0.270 3.693 3.960 0.005 0.000 0.253 61 G HA3 -0.270 3.693 3.960 0.005 0.000 0.253 61 G C 0.124 175.031 174.900 0.012 0.000 0.979 61 G CA 0.771 45.876 45.100 0.009 0.000 0.641 61 G HN 0.890 nan 8.290 nan 0.000 0.530 62 T N -1.745 112.821 114.554 0.019 0.000 2.864 62 T HA 0.760 5.113 4.350 0.005 0.000 0.289 62 T C -0.188 174.533 174.700 0.036 0.000 1.082 62 T CA -0.909 61.205 62.100 0.023 0.000 1.009 62 T CB 2.367 71.252 68.868 0.029 0.000 1.234 62 T HN 0.555 nan 8.240 nan 0.000 0.526 63 I N 2.693 123.289 120.570 0.045 0.000 2.321 63 I HA 0.354 4.527 4.170 0.005 0.000 0.291 63 I C -0.176 176.041 176.117 0.166 0.000 0.998 63 I CA -0.751 60.596 61.300 0.079 0.000 1.227 63 I CB 1.049 39.083 38.000 0.057 0.000 1.368 63 I HN 0.799 nan 8.210 nan 0.000 0.466 64 D N 4.810 125.315 120.400 0.174 0.000 2.478 64 D HA 0.119 4.762 4.640 0.005 0.000 0.263 64 D C 0.800 177.234 176.300 0.223 0.000 1.153 64 D CA -0.527 53.608 54.000 0.226 0.000 1.038 64 D CB 0.665 41.545 40.800 0.134 0.000 1.120 64 D HN 0.374 nan 8.370 nan 0.000 0.564 65 F N 0.325 120.211 119.950 -0.107 0.000 2.102 65 F HA -0.023 4.506 4.527 0.004 0.000 0.298 65 F C -0.843 174.936 175.800 -0.034 0.000 1.105 65 F CA 1.476 59.289 58.000 -0.312 0.000 1.239 65 F CB -0.930 37.747 39.000 -0.538 0.000 0.991 65 F HN 0.290 nan 8.300 nan 0.000 0.474 66 P HA -0.176 nan 4.420 nan 0.000 0.218 66 P C 1.019 178.316 177.300 -0.004 0.000 1.149 66 P CA 1.782 64.923 63.100 0.068 0.000 0.817 66 P CB -0.161 31.578 31.700 0.066 0.000 0.785 67 E N -1.257 118.959 120.200 0.027 0.000 2.106 67 E HA -0.147 4.206 4.350 0.005 0.000 0.192 67 E C 1.853 178.438 176.600 -0.025 0.000 0.984 67 E CA 0.642 57.043 56.400 0.002 0.000 0.806 67 E CB -0.607 29.113 29.700 0.033 0.000 0.750 67 E HN 0.185 nan 8.360 nan 0.000 0.458 68 F N 1.502 121.361 119.950 -0.152 0.000 2.186 68 F HA -0.128 4.402 4.527 0.005 0.000 0.299 68 F C 1.805 177.418 175.800 -0.312 0.000 1.090 68 F CA 1.102 58.968 58.000 -0.222 0.000 1.307 68 F CB -0.045 38.858 39.000 -0.161 0.000 1.019 68 F HN -0.087 nan 8.300 nan 0.000 0.489 69 L N -0.521 120.489 121.223 -0.356 0.000 2.042 69 L HA -0.258 4.085 4.340 0.005 0.000 0.210 69 L C 2.349 178.982 176.870 -0.396 0.000 1.076 69 L CA 1.875 56.430 54.840 -0.474 0.000 0.749 69 L CB -1.307 40.562 42.059 -0.315 0.000 0.893 69 L HN 0.136 nan 8.230 nan 0.000 0.432 70 T N -0.348 114.051 114.554 -0.258 0.000 2.746 70 T HA -0.279 4.075 4.350 0.005 0.000 0.267 70 T C 1.839 176.398 174.700 -0.235 0.000 1.039 70 T CA 1.693 63.674 62.100 -0.198 0.000 1.142 70 T CB -0.200 68.592 68.868 -0.125 0.000 0.866 70 T HN 0.294 nan 8.240 nan 0.000 0.444 71 M N 0.327 119.757 119.600 -0.284 0.000 2.080 71 M HA -0.105 4.378 4.480 0.005 0.000 0.260 71 M C 2.261 178.347 176.300 -0.357 0.000 1.068 71 M CA 1.785 56.907 55.300 -0.297 0.000 1.109 71 M CB -0.248 32.166 32.600 -0.310 0.000 1.342 71 M HN 0.221 nan 8.290 nan 0.000 0.405 72 M N -0.309 118.961 119.600 -0.549 0.000 2.117 72 M HA -0.160 4.324 4.480 0.005 0.000 0.262 72 M C 2.366 178.483 176.300 -0.304 0.000 1.065 72 M CA 1.735 56.740 55.300 -0.492 0.000 1.114 72 M CB -0.631 31.561 32.600 -0.681 0.000 1.361 72 M HN 0.538 nan 8.290 nan 0.000 0.408 73 A N 0.578 123.221 122.820 -0.295 0.000 1.883 73 A HA -0.193 4.130 4.320 0.005 0.000 0.217 73 A C 2.132 179.633 177.584 -0.138 0.000 1.186 73 A CA 1.720 53.641 52.037 -0.194 0.000 0.624 73 A CB -0.655 18.242 19.000 -0.172 0.000 0.822 73 A HN 0.439 nan 8.150 nan 0.000 0.444 74 R N -0.400 120.013 120.500 -0.145 0.000 2.073 74 R HA -0.086 4.257 4.340 0.005 0.000 0.234 74 R C 2.270 178.515 176.300 -0.092 0.000 1.134 74 R CA 1.675 57.712 56.100 -0.106 0.000 0.952 74 R CB -0.288 29.950 30.300 -0.104 0.000 0.850 74 R HN 0.488 nan 8.270 nan 0.000 0.433 75 K N 0.166 120.498 120.400 -0.112 0.000 2.097 75 K HA -0.062 4.261 4.320 0.005 0.000 0.205 75 K C 2.139 178.702 176.600 -0.060 0.000 1.050 75 K CA 1.302 57.539 56.287 -0.084 0.000 0.938 75 K CB -0.032 32.413 32.500 -0.093 0.000 0.718 75 K HN 0.142 nan 8.250 nan 0.000 0.442 76 M N 0.772 120.330 119.600 -0.071 0.000 2.086 76 M HA -0.191 4.292 4.480 0.005 0.000 0.261 76 M C 2.343 178.627 176.300 -0.027 0.000 1.067 76 M CA 1.597 56.874 55.300 -0.039 0.000 1.116 76 M CB -0.183 32.395 32.600 -0.036 0.000 1.348 76 M HN 0.018 nan 8.290 nan 0.000 0.407 77 K N 0.350 120.727 120.400 -0.039 0.000 2.026 77 K HA -0.198 4.125 4.320 0.005 0.000 0.208 77 K C 1.360 177.944 176.600 -0.026 0.000 1.048 77 K CA 1.796 58.065 56.287 -0.030 0.000 0.929 77 K CB -0.012 32.466 32.500 -0.038 0.000 0.713 77 K HN 0.223 nan 8.250 nan 0.000 0.439 78 D N -0.180 120.200 120.400 -0.032 0.000 2.117 78 D HA -0.135 4.508 4.640 0.005 0.000 0.198 78 D C 1.986 178.278 176.300 -0.015 0.000 0.982 78 D CA 1.892 55.876 54.000 -0.028 0.000 0.828 78 D CB -0.486 40.294 40.800 -0.033 0.000 0.967 78 D HN 0.476 nan 8.370 nan 0.000 0.464 79 T N -1.062 113.486 114.554 -0.011 0.000 2.777 79 T HA -0.138 4.215 4.350 0.005 0.000 0.266 79 T C 1.555 176.261 174.700 0.010 0.000 1.040 79 T CA 1.132 63.233 62.100 0.003 0.000 1.141 79 T CB -0.256 68.615 68.868 0.004 0.000 0.868 79 T HN -0.153 nan 8.240 nan 0.000 0.444 80 D N 1.175 121.579 120.400 0.007 0.000 2.104 80 D HA -0.079 4.564 4.640 0.005 0.000 0.194 80 D C 2.418 178.726 176.300 0.014 0.000 0.994 80 D CA 1.557 55.564 54.000 0.013 0.000 0.830 80 D CB -0.678 40.128 40.800 0.010 0.000 0.959 80 D HN 0.486 nan 8.370 nan 0.000 0.452 81 S N -0.021 115.681 115.700 0.003 0.000 2.368 81 S HA -0.197 4.276 4.470 0.005 0.000 0.224 81 S C 1.858 176.462 174.600 0.007 0.000 1.029 81 S CA 1.642 59.840 58.200 -0.003 0.000 0.988 81 S CB -0.140 63.047 63.200 -0.020 0.000 0.838 81 S HN 0.307 nan 8.310 nan 0.000 0.462 82 E N 0.233 120.440 120.200 0.012 0.000 2.077 82 E HA -0.173 4.180 4.350 0.005 0.000 0.193 82 E C 1.919 178.561 176.600 0.071 0.000 0.989 82 E CA 1.346 57.768 56.400 0.036 0.000 0.800 82 E CB -0.158 29.562 29.700 0.035 0.000 0.746 82 E HN 0.545 nan 8.360 nan 0.000 0.452 83 E N 0.650 120.883 120.200 0.054 0.000 2.106 83 E HA -0.192 4.162 4.350 0.005 0.000 0.192 83 E C 2.012 178.656 176.600 0.074 0.000 0.984 83 E CA 1.013 57.449 56.400 0.060 0.000 0.806 83 E CB -0.146 29.579 29.700 0.042 0.000 0.750 83 E HN 0.460 nan 8.360 nan 0.000 0.458 84 E N 0.575 120.812 120.200 0.063 0.000 2.077 84 E HA -0.141 4.212 4.350 0.005 0.000 0.193 84 E C 2.230 178.894 176.600 0.107 0.000 0.989 84 E CA 0.806 57.248 56.400 0.069 0.000 0.800 84 E CB -0.110 29.617 29.700 0.046 0.000 0.746 84 E HN 0.231 nan 8.360 nan 0.000 0.452 85 I N 0.447 121.084 120.570 0.112 0.000 2.286 85 I HA -0.222 3.951 4.170 0.005 0.000 0.245 85 I C 2.694 179.036 176.117 0.376 0.000 1.104 85 I CA 0.777 62.191 61.300 0.190 0.000 1.397 85 I CB -0.160 37.867 38.000 0.044 0.000 1.072 85 I HN 0.014 nan 8.210 nan 0.000 0.417 86 R N 0.879 121.553 120.500 0.290 0.000 2.081 86 R HA -0.171 4.173 4.340 0.005 0.000 0.235 86 R C 2.164 178.584 176.300 0.200 0.000 1.131 86 R CA 1.377 57.648 56.100 0.286 0.000 0.960 86 R CB 0.005 30.391 30.300 0.143 0.000 0.856 86 R HN 0.270 nan 8.270 nan 0.000 0.436 87 E N 0.238 120.522 120.200 0.139 0.000 2.106 87 E HA -0.141 4.212 4.350 0.005 0.000 0.192 87 E C 1.861 178.511 176.600 0.083 0.000 0.984 87 E CA 1.171 57.627 56.400 0.094 0.000 0.806 87 E CB -0.196 29.549 29.700 0.075 0.000 0.750 87 E HN 0.437 nan 8.360 nan 0.000 0.458 88 A N 0.970 123.851 122.820 0.101 0.000 1.902 88 A HA -0.180 4.143 4.320 0.005 0.000 0.217 88 A C 2.075 179.461 177.584 -0.329 0.000 1.181 88 A CA 1.220 53.252 52.037 -0.009 0.000 0.623 88 A CB -0.841 18.201 19.000 0.071 0.000 0.818 88 A HN 0.277 nan 8.150 nan 0.000 0.443 89 F N 0.918 120.610 119.950 -0.431 0.000 2.126 89 F HA -0.203 4.327 4.527 0.005 0.000 0.299 89 F C 2.376 177.986 175.800 -0.317 0.000 1.096 89 F CA 2.000 59.557 58.000 -0.738 0.000 1.255 89 F CB -0.217 38.558 39.000 -0.375 0.000 0.997 89 F HN 0.136 nan 8.300 nan 0.000 0.479 90 R N -0.387 120.036 120.500 -0.128 0.000 2.120 90 R HA -0.114 4.229 4.340 0.005 0.000 0.234 90 R C 2.158 178.389 176.300 -0.115 0.000 1.123 90 R CA 1.402 57.422 56.100 -0.134 0.000 0.975 90 R CB -0.784 29.513 30.300 -0.006 0.000 0.866 90 R HN 0.264 nan 8.270 nan 0.000 0.446 91 V N 0.634 120.542 119.914 -0.011 0.000 2.343 91 V HA -0.231 3.892 4.120 0.005 0.000 0.247 91 V C 1.918 178.123 176.094 0.186 0.000 1.051 91 V CA 1.713 64.093 62.300 0.133 0.000 1.036 91 V CB -0.453 31.535 31.823 0.275 0.000 0.654 91 V HN 0.135 nan 8.190 nan 0.000 0.451 92 F N 0.051 119.835 119.950 -0.276 0.000 2.187 92 F HA 0.061 4.591 4.527 0.005 0.000 0.295 92 F C 1.468 177.059 175.800 -0.350 0.000 1.091 92 F CA 0.500 58.325 58.000 -0.291 0.000 1.308 92 F CB -0.613 38.169 39.000 -0.364 0.000 1.030 92 F HN 0.198 nan 8.300 nan 0.000 0.487 93 D N 1.053 121.244 120.400 -0.349 0.000 2.608 93 D HA 0.026 4.669 4.640 0.005 0.000 0.224 93 D C 1.248 177.427 176.300 -0.202 0.000 1.123 93 D CA 0.138 53.906 54.000 -0.387 0.000 1.030 93 D CB -0.008 40.351 40.800 -0.736 0.000 1.093 93 D HN 0.073 nan 8.370 nan 0.000 0.497 94 K N 1.060 121.379 120.400 -0.135 0.000 2.113 94 K HA -0.173 4.150 4.320 0.005 0.000 0.208 94 K C 1.033 177.582 176.600 -0.085 0.000 1.047 94 K CA 1.380 57.604 56.287 -0.105 0.000 0.928 94 K CB -0.022 32.400 32.500 -0.129 0.000 0.716 94 K HN 0.457 nan 8.250 nan 0.000 0.446 95 D N -0.796 119.560 120.400 -0.073 0.000 2.350 95 D HA 0.025 4.669 4.640 0.005 0.000 0.213 95 D C 1.113 177.397 176.300 -0.027 0.000 1.031 95 D CA 0.742 54.716 54.000 -0.044 0.000 0.861 95 D CB 0.022 40.804 40.800 -0.030 0.000 0.926 95 D HN 0.276 nan 8.370 nan 0.000 0.520 96 G N 1.808 110.583 108.800 -0.041 0.000 2.153 96 G HA2 -0.382 3.582 3.960 0.005 0.000 0.252 96 G HA3 -0.382 3.582 3.960 0.005 0.000 0.252 96 G C 0.856 175.769 174.900 0.022 0.000 0.994 96 G CA 0.554 45.641 45.100 -0.022 0.000 0.698 96 G HN 0.582 nan 8.290 nan 0.000 0.521 97 N N 0.510 119.240 118.700 0.050 0.000 2.467 97 N HA 0.293 5.036 4.740 0.005 0.000 0.184 97 N C 1.716 177.346 175.510 0.200 0.000 1.106 97 N CA 1.281 54.406 53.050 0.125 0.000 0.892 97 N CB -0.377 38.194 38.487 0.138 0.000 0.969 97 N HN 1.684 nan 8.380 nan 0.000 0.454 98 G N -1.190 107.695 108.800 0.141 0.000 2.157 98 G HA2 -0.242 3.721 3.960 0.005 0.000 0.239 98 G HA3 -0.242 3.721 3.960 0.005 0.000 0.239 98 G C -0.669 174.197 174.900 -0.057 0.000 0.982 98 G CA 0.315 45.468 45.100 0.088 0.000 0.650 98 G HN 0.436 nan 8.290 nan 0.000 0.527 99 Y N -0.662 119.771 120.300 0.220 0.000 2.457 99 Y HA 0.634 5.188 4.550 0.006 0.000 0.343 99 Y C 0.490 176.437 175.900 0.080 0.000 0.994 99 Y CA -1.187 57.036 58.100 0.205 0.000 1.031 99 Y CB 1.500 40.032 38.460 0.121 0.000 1.246 99 Y HN 0.081 nan 8.280 nan 0.000 0.449 100 I N 3.412 124.128 120.570 0.243 0.000 2.301 100 I HA 0.226 4.400 4.170 0.005 0.000 0.292 100 I C 0.228 176.436 176.117 0.152 0.000 1.046 100 I CA -0.339 61.031 61.300 0.117 0.000 1.282 100 I CB 0.646 38.716 38.000 0.117 0.000 1.409 100 I HN 0.623 nan 8.210 nan 0.000 0.484 101 S N 4.780 120.537 115.700 0.095 0.000 2.617 101 S HA 0.440 4.913 4.470 0.005 0.000 0.269 101 S C 1.287 175.924 174.600 0.061 0.000 1.292 101 S CA -0.229 58.015 58.200 0.072 0.000 1.010 101 S CB 1.796 65.018 63.200 0.038 0.000 0.944 101 S HN 0.696 nan 8.310 nan 0.000 0.536 102 A N 1.923 124.775 122.820 0.054 0.000 1.940 102 A HA 0.073 4.396 4.320 0.005 0.000 0.219 102 A C 2.386 179.988 177.584 0.031 0.000 1.176 102 A CA 1.955 54.020 52.037 0.046 0.000 0.631 102 A CB -1.699 17.324 19.000 0.039 0.000 0.814 102 A HN 1.373 nan 8.150 nan 0.000 0.446 103 A N -0.362 122.471 122.820 0.022 0.000 1.902 103 A HA -0.192 4.131 4.320 0.005 0.000 0.217 103 A C 1.950 179.545 177.584 0.017 0.000 1.181 103 A CA 1.737 53.783 52.037 0.016 0.000 0.623 103 A CB -0.527 18.475 19.000 0.002 0.000 0.818 103 A HN 0.643 nan 8.150 nan 0.000 0.443 104 E N -0.904 119.297 120.200 0.001 0.000 2.047 104 E HA -0.168 4.185 4.350 0.005 0.000 0.191 104 E C 1.965 178.548 176.600 -0.028 0.000 0.987 104 E CA 1.169 57.556 56.400 -0.021 0.000 0.799 104 E CB -0.233 29.445 29.700 -0.036 0.000 0.752 104 E HN 0.484 nan 8.360 nan 0.000 0.449 105 L N 1.245 122.462 121.223 -0.010 0.000 2.046 105 L HA -0.167 4.176 4.340 0.005 0.000 0.208 105 L C 2.337 179.172 176.870 -0.058 0.000 1.077 105 L CA 1.746 56.564 54.840 -0.036 0.000 0.747 105 L CB -0.334 41.758 42.059 0.055 0.000 0.896 105 L HN -0.102 nan 8.230 nan 0.000 0.432 106 R N -1.462 119.032 120.500 -0.010 0.000 2.081 106 R HA -0.240 4.104 4.340 0.005 0.000 0.235 106 R C 2.453 178.735 176.300 -0.030 0.000 1.131 106 R CA 1.945 58.037 56.100 -0.013 0.000 0.960 106 R CB -0.642 29.663 30.300 0.008 0.000 0.856 106 R HN 0.648 nan 8.270 nan 0.000 0.436 107 H N -0.796 118.220 119.070 -0.091 0.000 2.319 107 H HA -0.066 4.493 4.556 0.005 0.000 0.299 107 H C 1.670 176.914 175.328 -0.140 0.000 1.092 107 H CA 2.318 58.307 56.048 -0.098 0.000 1.302 107 H CB 0.023 29.732 29.762 -0.087 0.000 1.373 107 H HN 0.081 nan 8.280 nan 0.000 0.497 108 V N 0.350 120.195 119.914 -0.115 0.000 2.427 108 V HA -0.236 3.888 4.120 0.005 0.000 0.248 108 V C 2.382 178.305 176.094 -0.285 0.000 1.051 108 V CA 1.504 63.639 62.300 -0.275 0.000 1.048 108 V CB -0.420 31.061 31.823 -0.569 0.000 0.666 108 V HN 0.484 nan 8.190 nan 0.000 0.456 109 M N -0.104 119.358 119.600 -0.231 0.000 2.229 109 M HA -0.114 4.370 4.480 0.005 0.000 0.264 109 M C 2.235 178.457 176.300 -0.130 0.000 1.063 109 M CA 1.704 56.916 55.300 -0.148 0.000 1.114 109 M CB -1.585 30.962 32.600 -0.089 0.000 1.387 109 M HN 0.393 nan 8.290 nan 0.000 0.420 110 T N 0.548 115.002 114.554 -0.166 0.000 2.777 110 T HA -0.089 4.264 4.350 0.005 0.000 0.266 110 T C 1.685 176.273 174.700 -0.186 0.000 1.040 110 T CA 1.327 63.325 62.100 -0.171 0.000 1.141 110 T CB -0.393 68.354 68.868 -0.200 0.000 0.868 110 T HN 0.487 nan 8.240 nan 0.000 0.444 111 N N 0.780 119.332 118.700 -0.247 0.000 2.137 111 N HA -0.052 4.692 4.740 0.005 0.000 0.190 111 N C 1.441 176.889 175.510 -0.102 0.000 1.017 111 N CA 0.931 53.873 53.050 -0.180 0.000 0.859 111 N CB -0.208 38.184 38.487 -0.158 0.000 1.002 111 N HN 0.316 nan 8.380 nan 0.000 0.428 112 L N -0.295 120.870 121.223 -0.097 0.000 2.591 112 L HA 0.158 4.501 4.340 0.005 0.000 0.228 112 L C 1.084 177.933 176.870 -0.036 0.000 1.133 112 L CA -0.065 54.746 54.840 -0.049 0.000 0.880 112 L CB 0.073 42.110 42.059 -0.036 0.000 1.033 112 L HN 0.208 nan 8.230 nan 0.000 0.450 113 G N 0.517 109.285 108.800 -0.052 0.000 2.198 113 G HA2 -0.220 3.744 3.960 0.005 0.000 0.257 113 G HA3 -0.220 3.744 3.960 0.005 0.000 0.257 113 G C -0.052 174.831 174.900 -0.027 0.000 1.042 113 G CA -0.204 44.873 45.100 -0.039 0.000 0.791 113 G HN 0.307 nan 8.290 nan 0.000 0.502 114 E N 0.424 120.606 120.200 -0.031 0.000 2.081 114 E HA 0.235 4.589 4.350 0.005 0.000 0.281 114 E C 0.358 176.944 176.600 -0.023 0.000 0.986 114 E CA -0.545 55.845 56.400 -0.018 0.000 0.796 114 E CB 1.260 30.956 29.700 -0.007 0.000 1.085 114 E HN 0.395 nan 8.360 nan 0.000 0.398 115 K N 4.691 125.081 120.400 -0.017 0.000 2.378 115 K HA 0.204 4.527 4.320 0.005 0.000 0.288 115 K C -0.626 175.968 176.600 -0.010 0.000 1.057 115 K CA -0.005 56.272 56.287 -0.017 0.000 0.971 115 K CB 0.217 32.709 32.500 -0.013 0.000 0.975 115 K HN 0.439 nan 8.250 nan 0.000 0.475 116 L N 3.450 124.666 121.223 -0.013 0.000 2.381 116 L HA 0.328 4.671 4.340 0.005 0.000 0.268 116 L C 0.496 177.363 176.870 -0.005 0.000 0.997 116 L CA -1.016 53.821 54.840 -0.005 0.000 0.818 116 L CB 2.131 44.188 42.059 -0.003 0.000 1.310 116 L HN 0.705 nan 8.230 nan 0.000 0.416 117 T N -3.489 111.066 114.554 0.000 0.000 2.816 117 T HA 0.126 4.479 4.350 0.005 0.000 0.282 117 T C 0.649 175.352 174.700 0.004 0.000 0.993 117 T CA -0.696 61.405 62.100 0.001 0.000 0.994 117 T CB 1.284 70.154 68.868 0.003 0.000 1.025 117 T HN 0.486 nan 8.240 nan 0.000 0.529 118 D N 0.128 120.530 120.400 0.005 0.000 2.178 118 D HA -0.090 4.553 4.640 0.005 0.000 0.201 118 D C 1.943 178.250 176.300 0.011 0.000 0.980 118 D CA 0.958 54.962 54.000 0.007 0.000 0.842 118 D CB 0.093 40.897 40.800 0.007 0.000 0.948 118 D HN 0.557 nan 8.370 nan 0.000 0.472 119 E N 0.735 120.942 120.200 0.011 0.000 2.152 119 E HA -0.093 4.260 4.350 0.005 0.000 0.192 119 E C 1.975 178.585 176.600 0.016 0.000 0.983 119 E CA 0.466 56.873 56.400 0.013 0.000 0.818 119 E CB -0.062 29.644 29.700 0.010 0.000 0.758 119 E HN 0.478 nan 8.360 nan 0.000 0.467 120 E N 0.275 120.485 120.200 0.015 0.000 2.072 120 E HA -0.125 4.228 4.350 0.005 0.000 0.190 120 E C 2.267 178.883 176.600 0.026 0.000 0.982 120 E CA 1.375 57.786 56.400 0.019 0.000 0.803 120 E CB 0.011 29.720 29.700 0.015 0.000 0.755 120 E HN 0.196 nan 8.360 nan 0.000 0.453 121 V N 0.004 119.932 119.914 0.024 0.000 2.343 121 V HA -0.225 3.898 4.120 0.005 0.000 0.247 121 V C 1.583 177.702 176.094 0.040 0.000 1.051 121 V CA 2.002 64.322 62.300 0.032 0.000 1.036 121 V CB -0.463 31.374 31.823 0.024 0.000 0.654 121 V HN 0.012 nan 8.190 nan 0.000 0.451 122 D N 0.426 120.845 120.400 0.033 0.000 2.117 122 D HA -0.171 4.472 4.640 0.005 0.000 0.197 122 D C 2.147 178.470 176.300 0.038 0.000 0.987 122 D CA 1.947 55.968 54.000 0.034 0.000 0.829 122 D CB -0.242 40.574 40.800 0.026 0.000 0.961 122 D HN 0.712 nan 8.370 nan 0.000 0.460 123 E N 0.611 120.831 120.200 0.033 0.000 2.085 123 E HA -0.179 4.175 4.350 0.005 0.000 0.194 123 E C 2.077 178.703 176.600 0.043 0.000 0.994 123 E CA 0.961 57.380 56.400 0.033 0.000 0.801 123 E CB -0.342 29.373 29.700 0.026 0.000 0.743 123 E HN 0.288 nan 8.360 nan 0.000 0.453 124 M N -0.327 119.303 119.600 0.051 0.000 2.132 124 M HA -0.123 4.360 4.480 0.005 0.000 0.263 124 M C 1.653 178.003 176.300 0.083 0.000 1.065 124 M CA 1.434 56.775 55.300 0.068 0.000 1.122 124 M CB -0.055 32.593 32.600 0.080 0.000 1.365 124 M HN 0.173 nan 8.290 nan 0.000 0.411 125 I N 0.135 120.755 120.570 0.083 0.000 2.179 125 I HA -0.275 3.899 4.170 0.005 0.000 0.242 125 I C 2.532 178.696 176.117 0.078 0.000 1.088 125 I CA 1.509 62.866 61.300 0.094 0.000 1.357 125 I CB -1.212 36.839 38.000 0.086 0.000 1.051 125 I HN 0.454 nan 8.210 nan 0.000 0.409 126 R N 0.738 121.273 120.500 0.059 0.000 2.127 126 R HA -0.233 4.111 4.340 0.005 0.000 0.238 126 R C 2.132 178.459 176.300 0.045 0.000 1.134 126 R CA 1.609 57.738 56.100 0.047 0.000 0.975 126 R CB -0.013 30.309 30.300 0.036 0.000 0.865 126 R HN 0.181 nan 8.270 nan 0.000 0.447 127 E N -0.296 119.931 120.200 0.045 0.000 2.158 127 E HA -0.010 4.343 4.350 0.005 0.000 0.191 127 E C 1.413 178.036 176.600 0.038 0.000 0.982 127 E CA 1.298 57.719 56.400 0.036 0.000 0.823 127 E CB 0.086 29.804 29.700 0.030 0.000 0.766 127 E HN 0.426 nan 8.360 nan 0.000 0.468 128 A N 0.123 122.978 122.820 0.057 0.000 2.132 128 A HA 0.000 4.324 4.320 0.005 0.000 0.213 128 A C 0.838 178.463 177.584 0.068 0.000 1.154 128 A CA 0.567 52.642 52.037 0.063 0.000 0.753 128 A CB -0.109 18.951 19.000 0.101 0.000 0.826 128 A HN 0.144 nan 8.150 nan 0.000 0.469 129 D N 1.249 121.692 120.400 0.072 0.000 2.508 129 D HA 0.147 4.790 4.640 0.005 0.000 0.224 129 D C 1.403 177.736 176.300 0.055 0.000 1.171 129 D CA -0.243 53.802 54.000 0.075 0.000 1.006 129 D CB -0.277 40.568 40.800 0.076 0.000 1.073 129 D HN 0.490 nan 8.370 nan 0.000 0.513 130 I N -0.126 120.473 120.570 0.048 0.000 2.394 130 I HA -0.091 4.083 4.170 0.005 0.000 0.251 130 I C 0.914 177.052 176.117 0.035 0.000 1.136 130 I CA 0.815 62.135 61.300 0.033 0.000 1.425 130 I CB -0.376 37.636 38.000 0.020 0.000 1.079 130 I HN 0.127 nan 8.210 nan 0.000 0.425 131 D N 1.187 121.615 120.400 0.048 0.000 2.339 131 D HA 0.111 4.754 4.640 0.005 0.000 0.217 131 D C 1.650 177.976 176.300 0.042 0.000 1.050 131 D CA 0.594 54.622 54.000 0.047 0.000 0.856 131 D CB -0.194 40.642 40.800 0.061 0.000 0.922 131 D HN 0.502 nan 8.370 nan 0.000 0.518 132 G N 1.801 110.627 108.800 0.043 0.000 2.153 132 G HA2 -0.325 3.638 3.960 0.005 0.000 0.252 132 G HA3 -0.325 3.638 3.960 0.005 0.000 0.252 132 G C 0.591 175.511 174.900 0.032 0.000 0.994 132 G CA 0.576 45.697 45.100 0.035 0.000 0.698 132 G HN 0.565 nan 8.290 nan 0.000 0.521 133 D N -0.163 120.262 120.400 0.041 0.000 2.340 133 D HA 0.313 4.957 4.640 0.005 0.000 0.220 133 D C 1.826 178.139 176.300 0.020 0.000 1.039 133 D CA 0.640 54.653 54.000 0.022 0.000 0.866 133 D CB -0.709 40.098 40.800 0.011 0.000 0.913 133 D HN 1.546 nan 8.370 nan 0.000 0.523 134 G N -0.057 108.768 108.800 0.041 0.000 2.155 134 G HA2 -0.298 3.666 3.960 0.005 0.000 0.257 134 G HA3 -0.298 3.666 3.960 0.005 0.000 0.257 134 G C 0.021 174.960 174.900 0.066 0.000 0.983 134 G CA 0.499 45.626 45.100 0.046 0.000 0.676 134 G HN 0.520 nan 8.290 nan 0.000 0.528 135 Q N -1.434 118.424 119.800 0.097 0.000 2.484 135 Q HA 0.657 5.000 4.340 0.005 0.000 0.285 135 Q C -0.929 175.212 176.000 0.235 0.000 1.097 135 Q CA -0.997 54.904 55.803 0.163 0.000 0.802 135 Q CB 3.019 31.850 28.738 0.155 0.000 1.444 135 Q HN 0.199 nan 8.270 nan 0.000 0.429 136 V N 3.006 123.090 119.914 0.283 0.000 2.350 136 V HA 0.222 4.345 4.120 0.005 0.000 0.285 136 V C -0.143 176.155 176.094 0.339 0.000 1.014 136 V CA -0.859 61.613 62.300 0.288 0.000 0.831 136 V CB 0.953 32.949 31.823 0.289 0.000 1.000 136 V HN 0.752 nan 8.190 nan 0.000 0.433 137 N N 3.575 122.414 118.700 0.232 0.000 2.366 137 N HA 0.085 4.829 4.740 0.005 0.000 0.277 137 N C 0.923 176.404 175.510 -0.048 0.000 1.275 137 N CA -0.510 52.547 53.050 0.012 0.000 0.964 137 N CB 0.511 38.904 38.487 -0.156 0.000 1.167 137 N HN 0.461 nan 8.380 nan 0.000 0.568 138 Y N -0.130 119.868 120.300 -0.503 0.000 2.163 138 Y HA -0.075 4.478 4.550 0.005 0.000 0.288 138 Y C 1.868 177.599 175.900 -0.282 0.000 1.136 138 Y CA 1.802 59.437 58.100 -0.775 0.000 1.147 138 Y CB -0.134 37.792 38.460 -0.891 0.000 0.987 138 Y HN 0.493 nan 8.280 nan 0.000 0.509 139 E N 0.661 120.701 120.200 -0.267 0.000 2.077 139 E HA -0.211 4.142 4.350 0.005 0.000 0.193 139 E C 2.037 178.518 176.600 -0.199 0.000 0.989 139 E CA 1.704 57.943 56.400 -0.268 0.000 0.800 139 E CB -0.310 29.319 29.700 -0.119 0.000 0.746 139 E HN 0.695 nan 8.360 nan 0.000 0.452 140 E N -0.068 120.082 120.200 -0.084 0.000 2.077 140 E HA -0.168 4.185 4.350 0.005 0.000 0.193 140 E C 1.902 178.503 176.600 0.002 0.000 0.989 140 E CA 0.865 57.257 56.400 -0.012 0.000 0.800 140 E CB -0.270 29.471 29.700 0.069 0.000 0.746 140 E HN 0.170 nan 8.360 nan 0.000 0.452 141 F N 1.175 121.044 119.950 -0.136 0.000 2.113 141 F HA -0.188 4.342 4.527 0.005 0.000 0.297 141 F C 2.067 177.752 175.800 -0.191 0.000 1.103 141 F CA 0.965 58.907 58.000 -0.096 0.000 1.248 141 F CB -0.297 38.711 39.000 0.013 0.000 0.999 141 F HN -0.213 nan 8.300 nan 0.000 0.475 142 V N 0.612 120.287 119.914 -0.398 0.000 2.332 142 V HA -0.323 3.801 4.120 0.005 0.000 0.248 142 V C 2.491 178.380 176.094 -0.342 0.000 1.055 142 V CA 2.028 64.043 62.300 -0.475 0.000 1.038 142 V CB -0.785 30.727 31.823 -0.517 0.000 0.651 142 V HN 0.347 nan 8.190 nan 0.000 0.450 143 Q N -0.875 118.776 119.800 -0.248 0.000 2.124 143 Q HA -0.180 4.163 4.340 0.005 0.000 0.202 143 Q C 2.130 178.032 176.000 -0.162 0.000 0.977 143 Q CA 1.904 57.606 55.803 -0.168 0.000 0.850 143 Q CB -0.598 28.073 28.738 -0.112 0.000 0.901 143 Q HN 0.697 nan 8.270 nan 0.000 0.429 144 M N -1.080 118.410 119.600 -0.182 0.000 2.229 144 M HA -0.110 4.373 4.480 0.005 0.000 0.264 144 M C 1.244 177.419 176.300 -0.207 0.000 1.063 144 M CA 1.194 56.404 55.300 -0.150 0.000 1.114 144 M CB 0.164 32.705 32.600 -0.098 0.000 1.387 144 M HN 0.079 nan 8.290 nan 0.000 0.420 145 M N -0.365 119.033 119.600 -0.337 0.000 2.501 145 M HA 0.058 4.541 4.480 0.005 0.000 0.261 145 M C 1.765 177.934 176.300 -0.219 0.000 1.129 145 M CA 1.201 56.295 55.300 -0.343 0.000 1.126 145 M CB -0.718 31.543 32.600 -0.564 0.000 1.359 145 M HN 0.400 nan 8.290 nan 0.000 0.471 146 T N -2.670 111.769 114.554 -0.192 0.000 3.054 146 T HA 0.520 4.873 4.350 0.005 0.000 0.255 146 T C 0.871 175.511 174.700 -0.101 0.000 1.035 146 T CA 0.039 62.058 62.100 -0.135 0.000 0.941 146 T CB 0.061 68.850 68.868 -0.130 0.000 1.026 146 T HN 0.145 nan 8.240 nan 0.000 0.533 147 A N 0.000 122.759 122.820 -0.101 0.000 2.254 147 A HA 0.000 4.323 4.320 0.005 0.000 0.244 147 A CA 0.000 51.993 52.037 -0.073 0.000 0.836 147 A CB 0.000 18.960 19.000 -0.067 0.000 0.831 147 A HN 0.000 nan 8.150 nan 0.000 0.486