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 3jx9_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXLKILATQF NGKLQTLTKQ EDELFDVVRL LAQALVGQGK VYLDAYGEFE DATA SEQUENCE GLYPXLSDGP DQXKRVTKIK DHKTLHAVDR VLIFTPDTER SDLLASLARY DATA SEQUENCE DAWHTPYSII TLGDVTETLE RSIAPLALKF DKGLLPAEDG SRHGLPSLAL DATA SEQUENCE GAFLLTHILT QLQEXTEEW 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 0 G C 0.000 174.902 174.900 0.004 0.000 0.946 0 G CA 0.000 45.103 45.100 0.005 0.000 0.502 3 K N 0.577 120.983 120.400 0.009 0.000 2.097 3 K HA -0.023 4.298 4.320 0.002 0.000 0.205 3 K C 1.890 178.501 176.600 0.017 0.000 1.050 3 K CA 2.190 58.485 56.287 0.014 0.000 0.938 3 K CB -0.147 32.360 32.500 0.011 0.000 0.718 3 K HN 0.503 nan 8.250 nan 0.000 0.442 4 I N 0.863 121.439 120.570 0.010 0.000 2.202 4 I HA -0.270 3.901 4.170 0.002 0.000 0.242 4 I C 2.175 178.305 176.117 0.021 0.000 1.091 4 I CA 0.528 61.834 61.300 0.009 0.000 1.368 4 I CB -0.248 37.748 38.000 -0.006 0.000 1.058 4 I HN 0.148 nan 8.210 nan 0.000 0.410 5 L N 1.003 122.233 121.223 0.013 0.000 2.042 5 L HA -0.203 4.138 4.340 0.002 0.000 0.210 5 L C 2.657 179.577 176.870 0.084 0.000 1.076 5 L CA 2.220 57.076 54.840 0.027 0.000 0.749 5 L CB -1.286 40.767 42.059 -0.010 0.000 0.893 5 L HN 0.241 nan 8.230 nan 0.000 0.432 6 A N -1.295 121.566 122.820 0.068 0.000 1.877 6 A HA -0.223 4.098 4.320 0.002 0.000 0.216 6 A C 2.344 179.999 177.584 0.117 0.000 1.186 6 A CA 2.430 54.530 52.037 0.105 0.000 0.620 6 A CB -1.102 17.936 19.000 0.062 0.000 0.822 6 A HN 0.556 nan 8.150 nan 0.000 0.443 7 T N -2.997 111.599 114.554 0.070 0.000 2.904 7 T HA -0.133 4.218 4.350 0.002 0.000 0.267 7 T C 1.854 176.587 174.700 0.055 0.000 1.059 7 T CA 1.339 63.467 62.100 0.046 0.000 1.137 7 T CB -0.284 68.599 68.868 0.026 0.000 0.879 7 T HN 0.411 nan 8.240 nan 0.000 0.467 8 Q N -0.101 119.750 119.800 0.085 0.000 2.083 8 Q HA 0.061 4.402 4.340 0.002 0.000 0.198 8 Q C 2.016 178.115 176.000 0.166 0.000 0.969 8 Q CA 0.992 56.856 55.803 0.102 0.000 0.838 8 Q CB -0.575 28.223 28.738 0.100 0.000 0.900 8 Q HN 0.612 nan 8.270 nan 0.000 0.436 9 F N 2.686 122.667 119.950 0.052 0.000 2.102 9 F HA -0.230 4.298 4.527 0.002 0.000 0.298 9 F C 2.047 177.812 175.800 -0.058 0.000 1.105 9 F CA 1.767 59.797 58.000 0.049 0.000 1.239 9 F CB -0.506 38.517 39.000 0.037 0.000 0.991 9 F HN 0.120 nan 8.300 nan 0.000 0.474 10 N N 0.318 118.954 118.700 -0.108 0.000 2.205 10 N HA -0.110 4.631 4.740 0.002 0.000 0.186 10 N C 2.093 177.471 175.510 -0.220 0.000 1.015 10 N CA 1.560 54.469 53.050 -0.234 0.000 0.862 10 N CB -0.867 37.565 38.487 -0.092 0.000 0.986 10 N HN 0.374 nan 8.380 nan 0.000 0.429 11 G N 0.261 108.991 108.800 -0.118 0.000 2.440 11 G HA2 -0.317 3.644 3.960 0.002 0.000 0.218 11 G HA3 -0.317 3.644 3.960 0.002 0.000 0.218 11 G C 1.647 176.463 174.900 -0.140 0.000 1.154 11 G CA 1.242 46.288 45.100 -0.089 0.000 0.767 11 G HN 0.370 nan 8.290 nan 0.000 0.552 12 K N 0.537 120.820 120.400 -0.195 0.000 2.057 12 K HA 0.112 4.433 4.320 0.002 0.000 0.206 12 K C 2.485 178.844 176.600 -0.401 0.000 1.050 12 K CA 0.799 56.917 56.287 -0.283 0.000 0.935 12 K CB -0.596 31.651 32.500 -0.421 0.000 0.715 12 K HN 0.353 nan 8.250 nan 0.000 0.439 13 L N 0.519 121.405 121.223 -0.562 0.000 2.012 13 L HA -0.270 4.071 4.340 0.002 0.000 0.210 13 L C 2.602 179.287 176.870 -0.309 0.000 1.073 13 L CA 1.738 56.250 54.840 -0.547 0.000 0.748 13 L CB -0.614 41.007 42.059 -0.729 0.000 0.891 13 L HN 0.344 nan 8.230 nan 0.000 0.431 14 Q N -0.466 119.193 119.800 -0.235 0.000 2.084 14 Q HA -0.195 4.146 4.340 0.002 0.000 0.202 14 Q C 2.263 178.195 176.000 -0.113 0.000 0.978 14 Q CA 2.166 57.884 55.803 -0.142 0.000 0.844 14 Q CB -0.316 28.358 28.738 -0.106 0.000 0.898 14 Q HN 0.672 nan 8.270 nan 0.000 0.426 15 T N -0.948 113.535 114.554 -0.118 0.000 2.951 15 T HA -0.026 4.325 4.350 0.002 0.000 0.268 15 T C 1.844 176.494 174.700 -0.083 0.000 1.073 15 T CA 0.454 62.504 62.100 -0.083 0.000 1.134 15 T CB -0.272 68.558 68.868 -0.064 0.000 0.884 15 T HN 0.143 nan 8.240 nan 0.000 0.479 16 L N 1.058 122.211 121.223 -0.117 0.000 2.187 16 L HA -0.100 4.241 4.340 0.002 0.000 0.213 16 L C 3.043 179.873 176.870 -0.067 0.000 1.100 16 L CA 1.414 56.197 54.840 -0.094 0.000 0.765 16 L CB -1.274 40.717 42.059 -0.114 0.000 0.904 16 L HN 0.324 nan 8.230 nan 0.000 0.437 17 T N -0.329 114.185 114.554 -0.067 0.000 2.778 17 T HA -0.214 4.137 4.350 0.002 0.000 0.269 17 T C 1.752 176.434 174.700 -0.029 0.000 1.050 17 T CA 1.272 63.346 62.100 -0.044 0.000 1.137 17 T CB -0.135 68.709 68.868 -0.041 0.000 0.860 17 T HN 0.367 nan 8.240 nan 0.000 0.468 18 K N 0.790 121.172 120.400 -0.031 0.000 2.442 18 K HA 0.011 4.332 4.320 0.002 0.000 0.198 18 K C 1.465 178.059 176.600 -0.011 0.000 1.042 18 K CA 0.755 57.030 56.287 -0.019 0.000 0.958 18 K CB 0.078 32.566 32.500 -0.020 0.000 0.766 18 K HN 0.449 nan 8.250 nan 0.000 0.474 19 Q N -0.184 119.608 119.800 -0.013 0.000 2.141 19 Q HA 0.093 4.434 4.340 0.002 0.000 0.248 19 Q C 0.385 176.392 176.000 0.012 0.000 0.834 19 Q CA -0.131 55.671 55.803 -0.002 0.000 1.096 19 Q CB 0.915 29.647 28.738 -0.010 0.000 1.189 19 Q HN 0.246 nan 8.270 nan 0.000 0.471 20 E N 1.073 121.282 120.200 0.015 0.000 2.118 20 E HA -0.224 4.127 4.350 0.002 0.000 0.195 20 E C 0.806 177.467 176.600 0.102 0.000 0.992 20 E CA 1.299 57.725 56.400 0.044 0.000 0.804 20 E CB 0.306 30.026 29.700 0.032 0.000 0.741 20 E HN 0.345 nan 8.360 nan 0.000 0.458 21 D N 0.286 120.734 120.400 0.081 0.000 2.097 21 D HA -0.145 4.496 4.640 0.002 0.000 0.195 21 D C 1.754 178.129 176.300 0.124 0.000 0.989 21 D CA 1.085 55.152 54.000 0.112 0.000 0.827 21 D CB -0.143 40.696 40.800 0.066 0.000 0.966 21 D HN 0.163 nan 8.370 nan 0.000 0.456 22 E N 0.073 120.315 120.200 0.070 0.000 2.106 22 E HA -0.054 4.297 4.350 0.002 0.000 0.192 22 E C 2.224 178.848 176.600 0.041 0.000 0.984 22 E CA 0.306 56.733 56.400 0.044 0.000 0.806 22 E CB -0.123 29.587 29.700 0.017 0.000 0.750 22 E HN 0.232 nan 8.360 nan 0.000 0.458 23 L N -0.448 120.812 121.223 0.061 0.000 2.056 23 L HA -0.117 4.224 4.340 0.002 0.000 0.207 23 L C 2.121 179.049 176.870 0.096 0.000 1.078 23 L CA 0.809 55.691 54.840 0.070 0.000 0.749 23 L CB -0.203 41.904 42.059 0.080 0.000 0.901 23 L HN 0.167 nan 8.230 nan 0.000 0.433 24 F N 0.994 120.978 119.950 0.057 0.000 2.234 24 F HA -0.225 4.303 4.527 0.002 0.000 0.299 24 F C 2.097 177.916 175.800 0.032 0.000 1.087 24 F CA 1.399 59.432 58.000 0.054 0.000 1.340 24 F CB -0.168 38.861 39.000 0.048 0.000 1.031 24 F HN 0.137 nan 8.300 nan 0.000 0.500 25 D N -0.074 120.325 120.400 -0.001 0.000 2.144 25 D HA -0.159 4.482 4.640 0.002 0.000 0.199 25 D C 2.557 178.759 176.300 -0.163 0.000 0.984 25 D CA 1.472 55.429 54.000 -0.072 0.000 0.834 25 D CB -0.542 40.260 40.800 0.002 0.000 0.955 25 D HN 0.219 nan 8.370 nan 0.000 0.465 26 V N 0.685 120.517 119.914 -0.136 0.000 2.255 26 V HA -0.230 3.891 4.120 0.002 0.000 0.247 26 V C 2.705 178.680 176.094 -0.197 0.000 1.051 26 V CA 1.171 63.392 62.300 -0.132 0.000 1.018 26 V CB -0.632 31.135 31.823 -0.093 0.000 0.641 26 V HN 0.058 nan 8.190 nan 0.000 0.445 27 V N -0.033 119.705 119.914 -0.294 0.000 2.287 27 V HA -0.313 3.808 4.120 0.002 0.000 0.248 27 V C 2.588 178.425 176.094 -0.429 0.000 1.053 27 V CA 2.539 64.621 62.300 -0.365 0.000 1.027 27 V CB -0.828 30.737 31.823 -0.430 0.000 0.646 27 V HN 0.488 nan 8.190 nan 0.000 0.447 28 R N -0.433 119.664 120.500 -0.671 0.000 2.091 28 R HA -0.196 4.145 4.340 0.002 0.000 0.238 28 R C 2.318 178.524 176.300 -0.158 0.000 1.136 28 R CA 1.944 57.803 56.100 -0.401 0.000 0.959 28 R CB -0.399 29.694 30.300 -0.345 0.000 0.856 28 R HN 0.453 nan 8.270 nan 0.000 0.437 29 L N 1.191 122.325 121.223 -0.147 0.000 2.012 29 L HA -0.175 4.166 4.340 0.002 0.000 0.210 29 L C 2.037 178.879 176.870 -0.047 0.000 1.073 29 L CA 1.723 56.517 54.840 -0.076 0.000 0.748 29 L CB -0.385 41.628 42.059 -0.076 0.000 0.891 29 L HN 0.226 nan 8.230 nan 0.000 0.431 30 L N -0.724 120.460 121.223 -0.065 0.000 2.056 30 L HA -0.133 4.208 4.340 0.002 0.000 0.207 30 L C 2.680 179.549 176.870 -0.003 0.000 1.078 30 L CA 1.079 55.899 54.840 -0.033 0.000 0.749 30 L CB -1.102 40.928 42.059 -0.048 0.000 0.901 30 L HN 0.367 nan 8.230 nan 0.000 0.433 31 A N -0.278 122.541 122.820 -0.002 0.000 2.024 31 A HA -0.253 4.068 4.320 0.002 0.000 0.220 31 A C 2.217 179.905 177.584 0.173 0.000 1.164 31 A CA 1.497 53.598 52.037 0.107 0.000 0.643 31 A CB -0.450 18.631 19.000 0.135 0.000 0.806 31 A HN 0.491 nan 8.150 nan 0.000 0.451 32 Q N -0.602 119.247 119.800 0.082 0.000 2.135 32 Q HA -0.150 4.191 4.340 0.002 0.000 0.204 32 Q C 2.407 178.440 176.000 0.054 0.000 0.981 32 Q CA 1.517 57.353 55.803 0.055 0.000 0.856 32 Q CB -0.439 28.313 28.738 0.024 0.000 0.902 32 Q HN 0.718 nan 8.270 nan 0.000 0.425 33 A N 0.740 123.594 122.820 0.058 0.000 1.908 33 A HA -0.168 4.153 4.320 0.002 0.000 0.218 33 A C 1.978 179.604 177.584 0.071 0.000 1.181 33 A CA 1.243 53.312 52.037 0.054 0.000 0.627 33 A CB -0.606 18.417 19.000 0.038 0.000 0.818 33 A HN 0.325 nan 8.150 nan 0.000 0.445 34 L N 0.086 121.386 121.223 0.128 0.000 2.313 34 L HA -0.066 4.275 4.340 0.002 0.000 0.214 34 L C 2.504 179.532 176.870 0.263 0.000 1.119 34 L CA 0.929 55.893 54.840 0.207 0.000 0.809 34 L CB -0.538 41.664 42.059 0.238 0.000 0.933 34 L HN 0.433 nan 8.230 nan 0.000 0.449 35 V N -1.904 118.074 119.914 0.107 0.000 2.626 35 V HA 0.047 4.168 4.120 0.002 0.000 0.252 35 V C 1.407 177.433 176.094 -0.115 0.000 1.067 35 V CA 1.357 63.528 62.300 -0.215 0.000 1.081 35 V CB -0.918 30.703 31.823 -0.336 0.000 0.686 35 V HN 0.272 nan 8.190 nan 0.000 0.468 36 G N -0.137 108.643 108.800 -0.032 0.000 3.227 36 G HA2 0.458 4.419 3.960 0.002 0.000 0.171 36 G HA3 0.458 4.419 3.960 0.002 0.000 0.171 36 G C 0.053 174.956 174.900 0.007 0.000 1.463 36 G CA 0.162 45.249 45.100 -0.022 0.000 1.016 36 G HN 0.452 nan 8.290 nan 0.000 0.594 37 Q N -0.218 119.589 119.800 0.010 0.000 2.135 37 Q HA 0.366 4.707 4.340 0.002 0.000 0.231 37 Q C 0.716 176.734 176.000 0.030 0.000 0.817 37 Q CA -0.130 55.683 55.803 0.018 0.000 1.073 37 Q CB 0.903 29.646 28.738 0.008 0.000 1.176 37 Q HN 0.530 nan 8.270 nan 0.000 0.478 38 G N 0.631 109.454 108.800 0.038 0.000 2.634 38 G HA2 0.403 4.364 3.960 0.002 0.000 0.255 38 G HA3 0.403 4.364 3.960 0.002 0.000 0.255 38 G C -0.362 174.551 174.900 0.021 0.000 1.205 38 G CA -0.486 44.648 45.100 0.057 0.000 0.884 38 G HN 0.027 nan 8.290 nan 0.000 0.549 39 K N -0.908 119.493 120.400 0.002 0.000 2.328 39 K HA 0.501 4.822 4.320 0.002 0.000 0.246 39 K C -1.049 175.413 176.600 -0.230 0.000 0.955 39 K CA -0.791 55.379 56.287 -0.194 0.000 0.817 39 K CB 2.736 34.973 32.500 -0.439 0.000 1.208 39 K HN 0.206 nan 8.250 nan 0.000 0.432 40 V N 2.842 122.584 119.914 -0.287 0.000 2.407 40 V HA 0.256 4.377 4.120 0.002 0.000 0.278 40 V C -1.074 174.812 176.094 -0.346 0.000 1.037 40 V CA -0.548 61.640 62.300 -0.186 0.000 0.900 40 V CB 0.161 31.931 31.823 -0.089 0.000 0.983 40 V HN 0.547 nan 8.190 nan 0.000 0.459 41 Y N 4.376 124.687 120.300 0.020 0.000 2.335 41 Y HA 0.566 5.117 4.550 0.001 0.000 0.338 41 Y C -0.113 175.833 175.900 0.077 0.000 0.977 41 Y CA -0.864 57.258 58.100 0.037 0.000 1.114 41 Y CB 1.798 40.266 38.460 0.015 0.000 1.182 41 Y HN 0.530 nan 8.280 nan 0.000 0.463 42 L N 4.201 125.583 121.223 0.265 0.000 2.281 42 L HA 0.397 4.738 4.340 0.002 0.000 0.285 42 L C -0.784 176.316 176.870 0.383 0.000 1.074 42 L CA -0.042 54.980 54.840 0.304 0.000 0.817 42 L CB 0.581 42.826 42.059 0.311 0.000 1.168 42 L HN 0.614 nan 8.230 nan 0.000 0.434 43 D N 4.760 125.352 120.400 0.320 0.000 2.454 43 D HA 0.634 5.276 4.640 0.002 0.000 0.247 43 D C -1.087 175.323 176.300 0.183 0.000 1.129 43 D CA -0.104 54.060 54.000 0.273 0.000 0.877 43 D CB 1.320 42.312 40.800 0.321 0.000 1.082 43 D HN 0.753 nan 8.370 nan 0.000 0.537 44 A N 3.347 126.174 122.820 0.011 0.000 2.355 44 A HA 0.704 5.025 4.320 0.002 0.000 0.324 44 A C -1.456 175.976 177.584 -0.254 0.000 1.117 44 A CA -0.602 51.398 52.037 -0.061 0.000 0.785 44 A CB 0.758 19.529 19.000 -0.381 0.000 1.254 44 A HN 0.516 nan 8.150 nan 0.000 0.453 45 Y N 0.798 121.215 120.300 0.194 0.000 2.425 45 Y HA 0.557 5.109 4.550 0.003 0.000 0.344 45 Y C 1.110 177.126 175.900 0.193 0.000 0.969 45 Y CA 0.486 58.695 58.100 0.180 0.000 1.052 45 Y CB 2.118 40.675 38.460 0.162 0.000 1.215 45 Y HN 1.508 nan 8.280 nan 0.000 0.451 46 G N 1.739 110.673 108.800 0.222 0.000 2.556 46 G HA2 -0.375 3.586 3.960 0.002 0.000 0.283 46 G HA3 -0.375 3.586 3.960 0.002 0.000 0.283 46 G C 1.183 176.088 174.900 0.009 0.000 1.177 46 G CA 0.619 45.790 45.100 0.118 0.000 0.978 46 G HN 0.722 nan 8.290 nan 0.000 0.554 47 E N -0.119 120.013 120.200 -0.114 0.000 2.160 47 E HA -0.098 4.253 4.350 0.002 0.000 0.195 47 E C 2.328 178.722 176.600 -0.342 0.000 0.991 47 E CA 1.643 57.880 56.400 -0.272 0.000 0.810 47 E CB -0.200 29.240 29.700 -0.434 0.000 0.742 47 E HN 0.456 nan 8.360 nan 0.000 0.466 48 F N 1.281 121.216 119.950 -0.025 0.000 2.699 48 F HA -0.009 4.519 4.527 0.001 0.000 0.298 48 F C 1.935 177.562 175.800 -0.288 0.000 1.154 48 F CA 0.613 58.545 58.000 -0.114 0.000 1.457 48 F CB -0.130 38.867 39.000 -0.005 0.000 1.106 48 F HN 0.025 nan 8.300 nan 0.000 0.585 49 E N 0.113 120.225 120.200 -0.147 0.000 2.267 49 E HA -0.178 4.173 4.350 0.002 0.000 0.197 49 E C 2.499 178.957 176.600 -0.237 0.000 0.998 49 E CA 0.828 57.038 56.400 -0.317 0.000 0.830 49 E CB -0.440 29.240 29.700 -0.033 0.000 0.751 49 E HN 0.516 nan 8.360 nan 0.000 0.491 50 G N 0.874 109.585 108.800 -0.148 0.000 2.559 50 G HA2 -0.170 3.791 3.960 0.002 0.000 0.216 50 G HA3 -0.170 3.791 3.960 0.002 0.000 0.216 50 G C 1.466 176.306 174.900 -0.099 0.000 1.126 50 G CA 0.067 45.111 45.100 -0.092 0.000 0.778 50 G HN 0.137 nan 8.290 nan 0.000 0.543 51 L N -0.860 120.251 121.223 -0.187 0.000 2.217 51 L HA -0.001 4.340 4.340 0.002 0.000 0.211 51 L C 2.416 179.239 176.870 -0.078 0.000 1.107 51 L CA 0.345 55.077 54.840 -0.181 0.000 0.783 51 L CB -0.396 41.477 42.059 -0.310 0.000 0.919 51 L HN 0.120 nan 8.230 nan 0.000 0.442 52 Y N -0.123 120.172 120.300 -0.008 0.000 2.165 52 Y HA -0.099 4.453 4.550 0.002 0.000 0.286 52 Y C -0.772 175.125 175.900 -0.006 0.000 1.155 52 Y CA -0.444 57.655 58.100 -0.001 0.000 1.164 52 Y CB -2.267 36.195 38.460 0.004 0.000 0.978 52 Y HN 0.216 nan 8.280 nan 0.000 0.513 56 S N -1.722 113.996 115.700 0.030 0.000 2.475 56 S HA 0.112 4.583 4.470 0.002 0.000 0.224 56 S C 0.816 175.423 174.600 0.011 0.000 1.042 56 S CA 0.960 59.170 58.200 0.016 0.000 0.935 56 S CB 0.374 63.585 63.200 0.018 0.000 0.801 56 S HN 0.310 nan 8.310 nan 0.000 0.509 57 D N 0.807 121.216 120.400 0.014 0.000 2.520 57 D HA 0.339 4.980 4.640 0.002 0.000 0.223 57 D C 0.706 177.010 176.300 0.006 0.000 1.186 57 D CA 0.165 54.171 54.000 0.010 0.000 0.821 57 D CB 0.819 41.627 40.800 0.013 0.000 1.072 57 D HN 0.492 nan 8.370 nan 0.000 0.518 58 G N 1.037 109.840 108.800 0.005 0.000 2.504 58 G HA2 0.313 4.274 3.960 0.002 0.000 0.288 58 G HA3 0.313 4.274 3.960 0.002 0.000 0.288 58 G C -1.425 173.472 174.900 -0.005 0.000 1.182 58 G CA -0.976 44.125 45.100 0.001 0.000 0.894 58 G HN -0.132 nan 8.290 nan 0.000 0.521 59 P HA 0.023 nan 4.420 nan 0.000 0.225 59 P C 0.206 177.495 177.300 -0.019 0.000 1.156 59 P CA 0.925 64.019 63.100 -0.010 0.000 0.787 59 P CB 0.583 32.279 31.700 -0.006 0.000 0.802 60 D N -0.169 120.216 120.400 -0.024 0.000 2.501 60 D HA 0.047 4.688 4.640 0.002 0.000 0.226 60 D C 1.070 177.347 176.300 -0.037 0.000 1.198 60 D CA -0.005 53.973 54.000 -0.037 0.000 0.830 60 D CB 0.383 41.155 40.800 -0.048 0.000 1.014 60 D HN 0.466 nan 8.370 nan 0.000 0.496 64 R N -1.586 118.869 120.500 -0.075 0.000 3.840 64 R HA -0.153 4.188 4.340 0.002 0.000 0.464 64 R C -0.414 175.789 176.300 -0.161 0.000 0.986 64 R CA 1.053 57.085 56.100 -0.113 0.000 1.305 64 R CB -1.996 28.263 30.300 -0.068 0.000 1.950 64 R HN 0.341 nan 8.270 nan 0.000 0.526 65 V N 0.902 120.741 119.914 -0.125 0.000 2.334 65 V HA 0.573 4.694 4.120 0.002 0.000 0.281 65 V C 0.258 176.297 176.094 -0.092 0.000 1.016 65 V CA -0.187 62.041 62.300 -0.120 0.000 0.832 65 V CB 1.728 33.512 31.823 -0.065 0.000 0.999 65 V HN 0.203 nan 8.190 nan 0.000 0.439 66 T N 3.624 118.106 114.554 -0.120 0.000 2.843 66 T HA 0.402 4.753 4.350 0.002 0.000 0.302 66 T C -0.682 174.055 174.700 0.061 0.000 1.232 66 T CA -0.741 61.331 62.100 -0.047 0.000 1.009 66 T CB 1.860 70.674 68.868 -0.090 0.000 1.254 66 T HN 0.757 nan 8.240 nan 0.000 0.504 67 K N 2.548 122.985 120.400 0.060 0.000 2.448 67 K HA 0.233 4.554 4.320 0.002 0.000 0.278 67 K C 0.262 176.929 176.600 0.112 0.000 1.009 67 K CA -0.461 55.830 56.287 0.006 0.000 0.995 67 K CB 0.251 32.572 32.500 -0.299 0.000 0.917 67 K HN 0.511 nan 8.250 nan 0.000 0.481 68 I N 3.478 124.134 120.570 0.143 0.000 2.845 68 I HA -0.030 4.141 4.170 0.002 0.000 0.296 68 I C -0.220 175.882 176.117 -0.024 0.000 1.216 68 I CA 1.374 62.743 61.300 0.115 0.000 1.438 68 I CB 0.210 38.289 38.000 0.131 0.000 1.342 68 I HN 0.688 nan 8.210 nan 0.000 0.577 69 K N 6.063 126.429 120.400 -0.057 0.000 2.307 69 K HA 0.392 4.713 4.320 0.002 0.000 0.263 69 K C -0.554 175.992 176.600 -0.091 0.000 0.973 69 K CA -0.738 55.505 56.287 -0.072 0.000 0.846 69 K CB 0.274 32.748 32.500 -0.043 0.000 1.100 69 K HN 0.697 nan 8.250 nan 0.000 0.438 70 D N 2.136 122.451 120.400 -0.141 0.000 2.525 70 D HA 0.110 4.751 4.640 0.002 0.000 0.235 70 D C 0.348 176.492 176.300 -0.259 0.000 1.137 70 D CA 1.301 55.110 54.000 -0.318 0.000 0.868 70 D CB 0.077 40.575 40.800 -0.503 0.000 1.180 70 D HN 0.895 nan 8.370 nan 0.000 0.465 71 H N -1.525 117.582 119.070 0.061 0.000 3.211 71 H HA -0.206 4.350 4.556 0.000 0.000 0.240 71 H C 0.232 175.566 175.328 0.010 0.000 1.148 71 H CA 1.103 57.187 56.048 0.060 0.000 1.160 71 H CB -1.029 28.753 29.762 0.032 0.000 1.232 71 H HN 0.264 nan 8.280 nan 0.000 0.321 72 K N 1.998 122.409 120.400 0.017 0.000 2.248 72 K HA 0.264 4.585 4.320 0.002 0.000 0.281 72 K C -0.388 175.966 176.600 -0.409 0.000 1.054 72 K CA -0.287 55.915 56.287 -0.141 0.000 0.903 72 K CB 0.912 33.308 32.500 -0.173 0.000 1.077 72 K HN 0.091 nan 8.250 nan 0.000 0.474 73 T N 5.452 119.677 114.554 -0.548 0.000 2.799 73 T HA 0.155 4.506 4.350 0.002 0.000 0.296 73 T C 0.338 174.227 174.700 -1.351 0.000 0.947 73 T CA -0.198 61.172 62.100 -1.217 0.000 1.141 73 T CB 0.130 68.532 68.868 -0.776 0.000 0.891 73 T HN 0.414 nan 8.240 nan 0.000 0.533 74 L N 3.262 123.414 121.223 -1.786 0.000 2.416 74 L HA 0.596 4.937 4.340 0.002 0.000 0.263 74 L C 0.572 176.883 176.870 -0.933 0.000 1.065 74 L CA -1.170 53.107 54.840 -0.939 0.000 0.798 74 L CB 0.772 42.590 42.059 -0.402 0.000 1.267 74 L HN 0.595 nan 8.230 nan 0.000 0.467 75 H N -1.017 117.997 119.070 -0.095 0.000 2.908 75 H HA 0.304 4.861 4.556 0.002 0.000 0.350 75 H C 0.336 175.726 175.328 0.104 0.000 1.217 75 H CA -0.350 55.703 56.048 0.007 0.000 1.168 75 H CB 2.042 31.793 29.762 -0.019 0.000 1.891 75 H HN 0.628 nan 8.280 nan 0.000 0.566 76 A N 0.698 123.679 122.820 0.269 0.000 2.070 76 A HA -0.108 4.213 4.320 0.002 0.000 0.220 76 A C 1.927 179.598 177.584 0.144 0.000 1.159 76 A CA 1.875 54.036 52.037 0.207 0.000 0.656 76 A CB -0.823 18.283 19.000 0.176 0.000 0.800 76 A HN 0.427 nan 8.150 nan 0.000 0.453 77 V N -2.942 117.053 119.914 0.135 0.000 3.306 77 V HA 0.077 4.198 4.120 0.002 0.000 0.264 77 V C -0.011 176.147 176.094 0.107 0.000 1.149 77 V CA 0.122 62.479 62.300 0.096 0.000 1.143 77 V CB -0.670 31.195 31.823 0.069 0.000 0.767 77 V HN 0.272 nan 8.190 nan 0.000 0.476 78 D N 1.430 121.918 120.400 0.147 0.000 2.348 78 D HA 0.524 5.165 4.640 0.002 0.000 0.249 78 D C -0.084 176.299 176.300 0.137 0.000 1.110 78 D CA -0.201 53.903 54.000 0.174 0.000 0.967 78 D CB 1.115 42.075 40.800 0.268 0.000 1.139 78 D HN 0.191 nan 8.370 nan 0.000 0.466 79 R N 0.147 120.727 120.500 0.134 0.000 2.673 79 R HA 0.521 4.862 4.340 0.002 0.000 0.281 79 R C -1.127 175.232 176.300 0.099 0.000 0.991 79 R CA -0.883 55.268 56.100 0.085 0.000 0.896 79 R CB 1.799 32.126 30.300 0.045 0.000 1.201 79 R HN 0.157 nan 8.270 nan 0.000 0.457 80 V N 3.382 123.320 119.914 0.040 0.000 2.459 80 V HA 0.406 4.527 4.120 0.002 0.000 0.295 80 V C -0.490 175.642 176.094 0.064 0.000 1.029 80 V CA -0.953 61.354 62.300 0.012 0.000 0.874 80 V CB 1.883 33.536 31.823 -0.284 0.000 0.985 80 V HN 0.485 nan 8.190 nan 0.000 0.438 81 L N 6.719 127.999 121.223 0.094 0.000 2.280 81 L HA 0.651 4.992 4.340 0.002 0.000 0.287 81 L C -0.609 176.341 176.870 0.132 0.000 1.023 81 L CA 0.199 55.086 54.840 0.079 0.000 0.819 81 L CB 0.925 43.045 42.059 0.102 0.000 1.212 81 L HN 0.539 nan 8.230 nan 0.000 0.420 82 I N 5.261 125.868 120.570 0.061 0.000 2.404 82 I HA 0.382 4.553 4.170 0.002 0.000 0.293 82 I C -1.042 175.037 176.117 -0.064 0.000 0.992 82 I CA -0.302 61.082 61.300 0.141 0.000 1.149 82 I CB 1.404 39.509 38.000 0.174 0.000 1.315 82 I HN 0.445 nan 8.210 nan 0.000 0.446 83 F N 3.689 123.655 119.950 0.027 0.000 2.449 83 F HA 0.530 5.058 4.527 0.002 0.000 0.342 83 F C 0.298 176.058 175.800 -0.066 0.000 1.127 83 F CA -0.452 57.419 58.000 -0.215 0.000 0.975 83 F CB 2.132 40.873 39.000 -0.431 0.000 1.146 83 F HN 0.231 nan 8.300 nan 0.000 0.444 84 T N 4.564 119.124 114.554 0.010 0.000 2.933 84 T HA 0.375 4.726 4.350 0.002 0.000 0.305 84 T C -2.163 172.696 174.700 0.267 0.000 1.092 84 T CA -2.093 60.138 62.100 0.218 0.000 1.008 84 T CB 1.929 70.822 68.868 0.041 0.000 1.102 84 T HN 0.221 nan 8.240 nan 0.000 0.469 85 P HA 0.100 nan 4.420 nan 0.000 0.221 85 P C -0.225 177.191 177.300 0.193 0.000 1.150 85 P CA 1.040 64.373 63.100 0.388 0.000 0.800 85 P CB -0.074 31.791 31.700 0.276 0.000 0.787 86 D N -4.311 116.157 120.400 0.112 0.000 2.653 86 D HA 0.195 4.836 4.640 0.002 0.000 0.258 86 D C -0.054 176.239 176.300 -0.011 0.000 1.252 86 D CA -0.664 53.366 54.000 0.049 0.000 0.777 86 D CB -0.074 40.752 40.800 0.043 0.000 1.339 86 D HN -0.226 nan 8.370 nan 0.000 0.422 87 T N -3.079 111.459 114.554 -0.027 0.000 3.186 87 T HA 0.222 4.573 4.350 0.002 0.000 0.257 87 T C 0.408 175.067 174.700 -0.069 0.000 1.029 87 T CA -0.141 61.919 62.100 -0.066 0.000 0.916 87 T CB -0.228 68.611 68.868 -0.048 0.000 1.041 87 T HN 0.481 nan 8.240 nan 0.000 0.562 88 E N 0.906 121.076 120.200 -0.049 0.000 2.474 88 E HA 0.136 4.487 4.350 0.002 0.000 0.194 88 E C 0.506 177.072 176.600 -0.056 0.000 1.041 88 E CA -0.226 56.147 56.400 -0.044 0.000 0.874 88 E CB 0.275 29.962 29.700 -0.021 0.000 0.914 88 E HN 0.484 nan 8.360 nan 0.000 0.498 89 R N 1.414 121.867 120.500 -0.078 0.000 2.522 89 R HA 0.005 4.346 4.340 0.002 0.000 0.284 89 R C 1.541 177.787 176.300 -0.089 0.000 1.032 89 R CA 0.241 56.297 56.100 -0.073 0.000 1.049 89 R CB 0.596 30.836 30.300 -0.100 0.000 0.956 89 R HN 0.130 nan 8.270 nan 0.000 0.422 90 S N 1.961 117.632 115.700 -0.048 0.000 2.382 90 S HA -0.207 4.264 4.470 0.002 0.000 0.228 90 S C 1.363 175.930 174.600 -0.054 0.000 1.027 90 S CA 1.519 59.689 58.200 -0.050 0.000 0.991 90 S CB -0.189 62.996 63.200 -0.026 0.000 0.823 90 S HN 0.780 nan 8.310 nan 0.000 0.469 91 D N 2.108 122.502 120.400 -0.010 0.000 2.117 91 D HA -0.088 4.553 4.640 0.002 0.000 0.198 91 D C 1.930 178.236 176.300 0.009 0.000 0.982 91 D CA 0.905 54.938 54.000 0.054 0.000 0.828 91 D CB -0.863 40.050 40.800 0.188 0.000 0.967 91 D HN 0.454 nan 8.370 nan 0.000 0.464 92 L N 0.280 121.367 121.223 -0.227 0.000 2.012 92 L HA -0.095 4.246 4.340 0.002 0.000 0.210 92 L C 2.375 179.068 176.870 -0.296 0.000 1.073 92 L CA 1.509 56.047 54.840 -0.502 0.000 0.748 92 L CB -0.708 40.925 42.059 -0.710 0.000 0.891 92 L HN 0.053 nan 8.230 nan 0.000 0.431 93 L N -0.533 120.556 121.223 -0.223 0.000 2.042 93 L HA -0.224 4.117 4.340 0.002 0.000 0.210 93 L C 2.685 179.428 176.870 -0.213 0.000 1.076 93 L CA 1.313 56.038 54.840 -0.192 0.000 0.749 93 L CB -1.016 40.962 42.059 -0.134 0.000 0.893 93 L HN 0.418 nan 8.230 nan 0.000 0.432 94 A N -0.797 121.912 122.820 -0.184 0.000 1.933 94 A HA -0.178 4.143 4.320 0.002 0.000 0.218 94 A C 2.505 179.889 177.584 -0.333 0.000 1.175 94 A CA 2.039 53.952 52.037 -0.206 0.000 0.628 94 A CB -0.510 18.410 19.000 -0.133 0.000 0.814 94 A HN 0.386 nan 8.150 nan 0.000 0.444 95 S N -0.021 115.464 115.700 -0.357 0.000 2.368 95 S HA -0.049 4.422 4.470 0.002 0.000 0.224 95 S C 1.820 175.793 174.600 -1.045 0.000 1.029 95 S CA 1.318 59.127 58.200 -0.651 0.000 0.988 95 S CB -0.443 62.559 63.200 -0.331 0.000 0.838 95 S HN 0.525 nan 8.310 nan 0.000 0.462 96 L N 1.295 122.120 121.223 -0.662 0.000 2.046 96 L HA -0.150 4.191 4.340 0.002 0.000 0.208 96 L C 2.832 179.448 176.870 -0.423 0.000 1.077 96 L CA 1.244 55.724 54.840 -0.600 0.000 0.747 96 L CB -0.870 40.920 42.059 -0.448 0.000 0.896 96 L HN 0.324 nan 8.230 nan 0.000 0.432 97 A N 0.201 122.796 122.820 -0.375 0.000 1.908 97 A HA -0.215 4.106 4.320 0.002 0.000 0.218 97 A C 2.419 179.733 177.584 -0.451 0.000 1.181 97 A CA 1.528 53.378 52.037 -0.311 0.000 0.627 97 A CB -0.468 18.381 19.000 -0.252 0.000 0.818 97 A HN 0.330 nan 8.150 nan 0.000 0.445 98 R N -1.676 118.412 120.500 -0.687 0.000 2.073 98 R HA -0.143 4.198 4.340 0.002 0.000 0.234 98 R C 2.063 177.728 176.300 -1.058 0.000 1.134 98 R CA 1.780 57.223 56.100 -1.094 0.000 0.952 98 R CB -0.553 28.952 30.300 -1.325 0.000 0.850 98 R HN 0.654 nan 8.270 nan 0.000 0.433 99 Y N 1.297 121.303 120.300 -0.490 0.000 2.181 99 Y HA -0.172 4.378 4.550 0.001 0.000 0.288 99 Y C 2.045 177.944 175.900 -0.002 0.000 1.146 99 Y CA 0.611 58.663 58.100 -0.081 0.000 1.164 99 Y CB -0.758 37.781 38.460 0.132 0.000 0.982 99 Y HN 0.037 nan 8.280 nan 0.000 0.515 100 D N -0.147 120.303 120.400 0.084 0.000 2.123 100 D HA -0.161 4.480 4.640 0.002 0.000 0.196 100 D C 2.314 178.498 176.300 -0.192 0.000 0.992 100 D CA 1.595 55.616 54.000 0.035 0.000 0.833 100 D CB -0.536 40.274 40.800 0.017 0.000 0.954 100 D HN 0.304 nan 8.370 nan 0.000 0.455 101 A N 0.392 123.033 122.820 -0.298 0.000 1.933 101 A HA -0.152 4.169 4.320 0.002 0.000 0.218 101 A C 1.689 179.105 177.584 -0.280 0.000 1.175 101 A CA 0.852 52.686 52.037 -0.339 0.000 0.628 101 A CB -0.840 17.954 19.000 -0.344 0.000 0.814 101 A HN 0.261 nan 8.150 nan 0.000 0.444 102 W N -0.786 120.414 121.300 -0.166 0.000 3.047 102 W HA 0.146 4.806 4.660 0.001 0.000 0.250 102 W C 0.348 176.868 176.519 0.001 0.000 1.314 102 W CA 0.672 57.974 57.345 -0.072 0.000 1.540 102 W CB -0.811 28.650 29.460 0.003 0.000 1.127 102 W HN 0.641 nan 8.180 nan 0.000 0.679 103 H N -0.864 118.384 119.070 0.297 0.000 2.791 103 H HA -0.139 4.418 4.556 0.002 0.000 0.302 103 H C -0.196 175.259 175.328 0.212 0.000 1.198 103 H CA 1.372 57.544 56.048 0.207 0.000 1.145 103 H CB -2.338 27.517 29.762 0.157 0.000 1.385 103 H HN -0.087 nan 8.280 nan 0.000 0.409 104 T N 2.936 117.693 114.554 0.338 0.000 2.738 104 T HA 0.323 4.674 4.350 0.002 0.000 0.298 104 T C -2.001 172.833 174.700 0.223 0.000 0.962 104 T CA -1.122 61.145 62.100 0.279 0.000 0.972 104 T CB 1.897 70.955 68.868 0.318 0.000 0.928 104 T HN 0.067 nan 8.240 nan 0.000 0.474 105 P HA 0.269 nan 4.420 nan 0.000 0.272 105 P C -1.202 176.107 177.300 0.014 0.000 1.223 105 P CA -0.374 62.699 63.100 -0.044 0.000 0.784 105 P CB 0.207 31.874 31.700 -0.055 0.000 0.923 106 Y N -2.012 118.296 120.300 0.014 0.000 2.470 106 Y HA 0.656 5.207 4.550 0.002 0.000 0.341 106 Y C -0.336 175.558 175.900 -0.010 0.000 1.021 106 Y CA -1.418 56.676 58.100 -0.011 0.000 1.025 106 Y CB 0.963 39.441 38.460 0.030 0.000 1.266 106 Y HN 0.227 nan 8.280 nan 0.000 0.448 107 S N 3.807 119.576 115.700 0.116 0.000 2.457 107 S HA 0.657 5.128 4.470 0.002 0.000 0.289 107 S C -0.810 173.820 174.600 0.050 0.000 1.163 107 S CA -0.505 57.718 58.200 0.039 0.000 1.078 107 S CB -0.175 62.998 63.200 -0.044 0.000 0.987 107 S HN 0.622 nan 8.310 nan 0.000 0.482 108 I N 5.807 126.402 120.570 0.042 0.000 2.339 108 I HA 0.413 4.584 4.170 0.002 0.000 0.290 108 I C -0.416 175.614 176.117 -0.144 0.000 0.994 108 I CA -0.525 60.759 61.300 -0.027 0.000 1.191 108 I CB 1.422 39.441 38.000 0.032 0.000 1.343 108 I HN 0.533 nan 8.210 nan 0.000 0.458 109 I N 5.411 125.798 120.570 -0.305 0.000 2.330 109 I HA 0.245 4.416 4.170 0.002 0.000 0.289 109 I C 0.219 176.176 176.117 -0.267 0.000 1.001 109 I CA -0.156 60.916 61.300 -0.380 0.000 1.193 109 I CB 1.649 39.172 38.000 -0.795 0.000 1.345 109 I HN 0.504 nan 8.210 nan 0.000 0.461 110 T N 5.417 119.895 114.554 -0.127 0.000 2.855 110 T HA 0.294 4.645 4.350 0.002 0.000 0.281 110 T C 0.617 175.335 174.700 0.029 0.000 1.007 110 T CA -0.502 61.572 62.100 -0.043 0.000 1.009 110 T CB 1.312 70.174 68.868 -0.010 0.000 0.983 110 T HN 0.465 nan 8.240 nan 0.000 0.455 111 L N 4.703 125.998 121.223 0.120 0.000 2.275 111 L HA 0.297 4.638 4.340 0.002 0.000 0.215 111 L C 1.592 178.568 176.870 0.178 0.000 1.119 111 L CA 1.573 56.554 54.840 0.235 0.000 0.790 111 L CB -0.782 41.509 42.059 0.386 0.000 0.919 111 L HN 0.808 nan 8.230 nan 0.000 0.443 112 G N -1.900 106.971 108.800 0.117 0.000 2.582 112 G HA2 0.113 4.074 3.960 0.002 0.000 0.232 112 G HA3 0.113 4.074 3.960 0.002 0.000 0.232 112 G C -0.817 174.123 174.900 0.067 0.000 1.458 112 G CA -0.341 44.811 45.100 0.086 0.000 1.062 112 G HN 0.117 nan 8.290 nan 0.000 0.566 113 D N -1.789 118.640 120.400 0.047 0.000 2.478 113 D HA 0.379 5.020 4.640 0.002 0.000 0.263 113 D C 0.348 176.662 176.300 0.023 0.000 1.153 113 D CA -0.484 53.537 54.000 0.036 0.000 1.038 113 D CB 1.647 42.465 40.800 0.031 0.000 1.120 113 D HN 0.039 nan 8.370 nan 0.000 0.564 114 V N 0.898 120.822 119.914 0.018 0.000 2.585 114 V HA 0.310 4.431 4.120 0.002 0.000 0.296 114 V C 0.752 176.852 176.094 0.010 0.000 1.035 114 V CA 0.382 62.689 62.300 0.012 0.000 1.084 114 V CB 0.618 32.447 31.823 0.010 0.000 0.953 114 V HN 0.741 nan 8.190 nan 0.000 0.483 115 T N 0.183 114.741 114.554 0.008 0.000 2.865 115 T HA 0.443 4.794 4.350 0.002 0.000 0.294 115 T C 0.630 175.333 174.700 0.006 0.000 1.119 115 T CA -0.748 61.355 62.100 0.005 0.000 1.007 115 T CB 1.827 70.695 68.868 0.001 0.000 1.225 115 T HN 0.506 nan 8.240 nan 0.000 0.515 116 E N 0.334 120.537 120.200 0.004 0.000 2.085 116 E HA -0.118 4.233 4.350 0.002 0.000 0.194 116 E C 1.892 178.498 176.600 0.011 0.000 0.994 116 E CA 1.835 58.239 56.400 0.007 0.000 0.801 116 E CB -0.341 29.360 29.700 0.003 0.000 0.743 116 E HN 0.707 nan 8.360 nan 0.000 0.453 117 T N 1.439 115.995 114.554 0.003 0.000 2.746 117 T HA -0.141 4.210 4.350 0.002 0.000 0.267 117 T C 1.830 176.546 174.700 0.026 0.000 1.039 117 T CA 0.764 62.866 62.100 0.003 0.000 1.142 117 T CB -0.225 68.627 68.868 -0.028 0.000 0.866 117 T HN 0.034 nan 8.240 nan 0.000 0.444 118 L N 1.564 122.797 121.223 0.017 0.000 2.042 118 L HA -0.071 4.270 4.340 0.002 0.000 0.210 118 L C 2.197 179.093 176.870 0.044 0.000 1.076 118 L CA 1.789 56.645 54.840 0.027 0.000 0.749 118 L CB -0.565 41.500 42.059 0.009 0.000 0.893 118 L HN 0.272 nan 8.230 nan 0.000 0.432 119 E N -0.883 119.337 120.200 0.032 0.000 2.401 119 E HA -0.205 4.146 4.350 0.002 0.000 0.199 119 E C 2.060 178.684 176.600 0.039 0.000 1.023 119 E CA 0.446 56.862 56.400 0.027 0.000 0.859 119 E CB -0.070 29.640 29.700 0.017 0.000 0.780 119 E HN 0.519 nan 8.360 nan 0.000 0.523 120 R N 0.602 121.149 120.500 0.079 0.000 2.189 120 R HA 0.014 4.355 4.340 0.002 0.000 0.218 120 R C 1.265 177.618 176.300 0.088 0.000 1.074 120 R CA 0.210 56.380 56.100 0.117 0.000 0.991 120 R CB 0.025 30.448 30.300 0.205 0.000 0.883 120 R HN -0.111 nan 8.270 nan 0.000 0.457 121 S N 0.484 116.256 115.700 0.120 0.000 2.531 121 S HA 0.041 4.512 4.470 0.002 0.000 0.279 121 S C 1.136 175.676 174.600 -0.100 0.000 1.305 121 S CA -0.487 57.705 58.200 -0.014 0.000 1.058 121 S CB 0.761 64.037 63.200 0.127 0.000 0.899 121 S HN 0.201 nan 8.310 nan 0.000 0.493 122 I N 4.651 125.102 120.570 -0.198 0.000 2.614 122 I HA 0.132 4.303 4.170 0.002 0.000 0.258 122 I C 0.952 177.023 176.117 -0.075 0.000 1.189 122 I CA 1.214 62.438 61.300 -0.127 0.000 1.462 122 I CB -0.098 37.812 38.000 -0.150 0.000 1.092 122 I HN 0.729 nan 8.210 nan 0.000 0.442 123 A N 1.824 124.603 122.820 -0.067 0.000 3.082 123 A HA 0.533 4.854 4.320 0.002 0.000 0.328 123 A C -2.706 174.854 177.584 -0.041 0.000 1.089 123 A CA -1.043 50.964 52.037 -0.049 0.000 0.802 123 A CB -0.148 18.814 19.000 -0.063 0.000 1.138 123 A HN 0.024 nan 8.150 nan 0.000 0.474 124 P HA 0.620 nan 4.420 nan 0.000 0.282 124 P C -0.937 176.338 177.300 -0.042 0.000 1.259 124 P CA -0.526 62.558 63.100 -0.027 0.000 0.826 124 P CB 1.923 33.619 31.700 -0.007 0.000 1.064 125 L N 1.126 122.313 121.223 -0.060 0.000 2.516 125 L HA 0.652 4.993 4.340 0.002 0.000 0.267 125 L C -1.210 175.632 176.870 -0.047 0.000 0.957 125 L CA -0.812 53.995 54.840 -0.055 0.000 0.860 125 L CB 1.512 43.524 42.059 -0.078 0.000 1.265 125 L HN 0.459 nan 8.230 nan 0.000 0.403 126 A N 5.530 128.339 122.820 -0.018 0.000 2.260 126 A HA 0.541 4.862 4.320 0.002 0.000 0.312 126 A C 0.603 178.199 177.584 0.021 0.000 1.321 126 A CA -0.411 51.628 52.037 0.004 0.000 0.928 126 A CB 0.246 19.254 19.000 0.014 0.000 1.158 126 A HN 0.915 nan 8.150 nan 0.000 0.542 127 L N 1.531 122.780 121.223 0.044 0.000 2.341 127 L HA 0.029 4.370 4.340 0.002 0.000 0.214 127 L C 0.622 177.572 176.870 0.134 0.000 1.115 127 L CA 0.320 55.203 54.840 0.072 0.000 0.820 127 L CB -0.324 41.800 42.059 0.108 0.000 0.944 127 L HN 0.830 nan 8.230 nan 0.000 0.452 128 K N 0.248 120.731 120.400 0.139 0.000 3.278 128 K HA -0.252 4.069 4.320 0.002 0.000 0.270 128 K C -0.248 176.503 176.600 0.250 0.000 0.955 128 K CA 0.396 56.772 56.287 0.148 0.000 0.723 128 K CB -1.560 31.000 32.500 0.100 0.000 1.382 128 K HN 0.162 nan 8.250 nan 0.000 0.461 129 F N 1.319 121.313 119.950 0.074 0.000 2.541 129 F HA 0.167 4.695 4.527 0.001 0.000 0.368 129 F C -0.072 175.792 175.800 0.105 0.000 1.530 129 F CA -1.010 57.044 58.000 0.091 0.000 1.102 129 F CB 0.508 39.578 39.000 0.117 0.000 1.382 129 F HN 0.153 nan 8.300 nan 0.000 0.541 130 D N -0.205 120.210 120.400 0.024 0.000 2.479 130 D HA 0.180 4.821 4.640 0.002 0.000 0.218 130 D C -0.170 176.094 176.300 -0.062 0.000 1.177 130 D CA 0.024 54.028 54.000 0.006 0.000 0.830 130 D CB 0.154 40.997 40.800 0.072 0.000 1.014 130 D HN 0.258 nan 8.370 nan 0.000 0.503 131 K N -0.124 120.194 120.400 -0.136 0.000 2.385 131 K HA 0.633 4.954 4.320 0.002 0.000 0.248 131 K C 0.354 176.830 176.600 -0.207 0.000 0.955 131 K CA -1.123 55.091 56.287 -0.123 0.000 0.816 131 K CB 2.398 34.856 32.500 -0.069 0.000 1.250 131 K HN 0.039 nan 8.250 nan 0.000 0.434 132 G N 0.903 109.617 108.800 -0.143 0.000 2.614 132 G HA2 0.100 4.061 3.960 0.002 0.000 0.239 132 G HA3 0.100 4.061 3.960 0.002 0.000 0.239 132 G C 0.575 175.372 174.900 -0.170 0.000 1.240 132 G CA -0.353 44.650 45.100 -0.161 0.000 0.842 132 G HN 0.538 nan 8.290 nan 0.000 0.584 133 L N 0.036 121.156 121.223 -0.172 0.000 2.567 133 L HA 0.259 4.600 4.340 0.002 0.000 0.225 133 L C 0.357 177.147 176.870 -0.132 0.000 1.119 133 L CA 0.264 55.036 54.840 -0.115 0.000 0.871 133 L CB -0.241 41.791 42.059 -0.045 0.000 1.036 133 L HN 0.209 nan 8.230 nan 0.000 0.459 134 L N 2.238 123.316 121.223 -0.241 0.000 2.324 134 L HA 0.420 4.761 4.340 0.002 0.000 0.274 134 L C -2.370 174.346 176.870 -0.256 0.000 1.012 134 L CA -1.830 52.832 54.840 -0.296 0.000 0.859 134 L CB 1.155 42.909 42.059 -0.507 0.000 1.224 134 L HN -0.213 nan 8.230 nan 0.000 0.429 135 P HA 0.314 nan 4.420 nan 0.000 0.275 135 P C -0.791 176.524 177.300 0.024 0.000 1.228 135 P CA -0.234 62.848 63.100 -0.029 0.000 0.786 135 P CB 1.769 33.458 31.700 -0.018 0.000 0.927 136 A N 2.158 125.017 122.820 0.066 0.000 2.386 136 A HA 0.458 4.779 4.320 0.002 0.000 0.308 136 A C 1.352 178.962 177.584 0.043 0.000 1.128 136 A CA -0.541 51.546 52.037 0.083 0.000 0.789 136 A CB 0.585 19.658 19.000 0.122 0.000 1.325 136 A HN 0.529 nan 8.150 nan 0.000 0.437 137 E N 1.445 121.666 120.200 0.035 0.000 2.240 137 E HA -0.348 4.003 4.350 0.002 0.000 0.236 137 E C 0.697 177.307 176.600 0.015 0.000 1.085 137 E CA 2.236 58.648 56.400 0.020 0.000 0.979 137 E CB -1.024 28.684 29.700 0.014 0.000 0.845 137 E HN 0.817 nan 8.360 nan 0.000 0.483 138 D N -0.265 120.144 120.400 0.015 0.000 2.363 138 D HA 0.126 4.767 4.640 0.002 0.000 0.226 138 D C 1.349 177.655 176.300 0.011 0.000 1.020 138 D CA 0.966 54.972 54.000 0.010 0.000 0.892 138 D CB 0.028 40.831 40.800 0.005 0.000 0.900 138 D HN 0.513 nan 8.370 nan 0.000 0.531 139 G N -0.051 108.759 108.800 0.016 0.000 2.176 139 G HA2 -0.263 3.698 3.960 0.002 0.000 0.232 139 G HA3 -0.263 3.698 3.960 0.002 0.000 0.232 139 G C 0.374 175.285 174.900 0.018 0.000 0.986 139 G CA 0.299 45.407 45.100 0.014 0.000 0.643 139 G HN 0.810 nan 8.290 nan 0.000 0.522 140 S N -0.226 115.491 115.700 0.028 0.000 2.617 140 S HA 0.833 5.304 4.470 0.002 0.000 0.269 140 S C 0.155 174.796 174.600 0.068 0.000 1.292 140 S CA -0.346 57.879 58.200 0.040 0.000 1.010 140 S CB 1.871 65.094 63.200 0.039 0.000 0.944 140 S HN 0.579 nan 8.310 nan 0.000 0.536 141 R N 0.672 121.214 120.500 0.069 0.000 2.725 141 R HA 0.549 4.890 4.340 0.002 0.000 0.277 141 R C -1.077 175.285 176.300 0.104 0.000 0.987 141 R CA -0.742 55.390 56.100 0.052 0.000 0.901 141 R CB 1.918 32.205 30.300 -0.023 0.000 1.207 141 R HN 1.047 nan 8.270 nan 0.000 0.463 142 H N -2.382 116.663 119.070 -0.042 0.000 2.960 142 H HA 0.650 5.207 4.556 0.002 0.000 0.338 142 H C -0.109 175.187 175.328 -0.053 0.000 1.261 142 H CA -0.723 55.296 56.048 -0.047 0.000 1.136 142 H CB 1.737 31.477 29.762 -0.036 0.000 1.875 142 H HN 0.765 nan 8.280 nan 0.000 0.550 143 G N 0.438 109.221 108.800 -0.030 0.000 2.689 143 G HA2 -0.057 3.904 3.960 0.002 0.000 0.273 143 G HA3 -0.057 3.904 3.960 0.002 0.000 0.273 143 G C -1.364 173.469 174.900 -0.112 0.000 1.062 143 G CA -0.089 44.959 45.100 -0.085 0.000 1.279 143 G HN 0.701 nan 8.290 nan 0.000 0.547 144 L N 4.543 125.707 121.223 -0.098 0.000 2.353 144 L HA 0.704 5.045 4.340 0.002 0.000 0.270 144 L C -1.948 174.880 176.870 -0.071 0.000 1.003 144 L CA -2.709 52.041 54.840 -0.150 0.000 0.862 144 L CB 1.336 43.294 42.059 -0.169 0.000 1.221 144 L HN 0.094 nan 8.230 nan 0.000 0.430 145 P HA 0.184 nan 4.420 nan 0.000 0.218 145 P C 0.621 178.072 177.300 0.252 0.000 1.793 145 P CA 0.006 63.104 63.100 -0.003 0.000 0.941 145 P CB -0.100 31.427 31.700 -0.288 0.000 1.919 146 S N 0.367 116.197 115.700 0.217 0.000 2.355 146 S HA -0.167 4.304 4.470 0.002 0.000 0.222 146 S C 1.718 176.484 174.600 0.276 0.000 1.031 146 S CA 0.615 59.028 58.200 0.354 0.000 0.993 146 S CB -1.200 62.108 63.200 0.179 0.000 0.859 146 S HN 0.209 nan 8.310 nan 0.000 0.453 147 L N 2.353 123.586 121.223 0.016 0.000 2.083 147 L HA 0.149 4.490 4.340 0.002 0.000 0.209 147 L C 2.655 179.603 176.870 0.130 0.000 1.083 147 L CA 1.530 56.369 54.840 -0.003 0.000 0.752 147 L CB -1.295 40.684 42.059 -0.133 0.000 0.899 147 L HN 0.358 nan 8.230 nan 0.000 0.433 148 A N -0.656 122.216 122.820 0.087 0.000 1.908 148 A HA -0.234 4.087 4.320 0.002 0.000 0.218 148 A C 2.237 180.026 177.584 0.341 0.000 1.181 148 A CA 2.019 54.111 52.037 0.092 0.000 0.627 148 A CB -1.028 17.839 19.000 -0.221 0.000 0.818 148 A HN 0.467 nan 8.150 nan 0.000 0.445 149 L N 0.080 121.579 121.223 0.460 0.000 2.046 149 L HA -0.032 4.310 4.340 0.002 0.000 0.208 149 L C 2.401 179.499 176.870 0.380 0.000 1.077 149 L CA 2.380 57.484 54.840 0.440 0.000 0.747 149 L CB -1.178 41.037 42.059 0.260 0.000 0.896 149 L HN 0.304 nan 8.230 nan 0.000 0.432 150 G N -1.264 107.774 108.800 0.397 0.000 2.402 150 G HA2 -0.209 3.752 3.960 0.002 0.000 0.216 150 G HA3 -0.209 3.752 3.960 0.002 0.000 0.216 150 G C 1.599 176.516 174.900 0.029 0.000 1.162 150 G CA 0.777 46.024 45.100 0.245 0.000 0.777 150 G HN 0.630 nan 8.290 nan 0.000 0.539 151 A N 0.474 123.351 122.820 0.094 0.000 1.902 151 A HA 0.052 4.373 4.320 0.002 0.000 0.217 151 A C 2.164 179.819 177.584 0.118 0.000 1.181 151 A CA 1.579 53.642 52.037 0.043 0.000 0.623 151 A CB -0.584 18.453 19.000 0.062 0.000 0.818 151 A HN 0.426 nan 8.150 nan 0.000 0.443 152 F N 0.628 120.639 119.950 0.102 0.000 2.095 152 F HA -0.177 4.351 4.527 0.002 0.000 0.298 152 F C 1.883 177.752 175.800 0.115 0.000 1.104 152 F CA 1.911 59.978 58.000 0.112 0.000 1.232 152 F CB -0.251 38.830 39.000 0.134 0.000 0.987 152 F HN 0.148 nan 8.300 nan 0.000 0.475 153 L N -0.496 120.867 121.223 0.234 0.000 2.056 153 L HA -0.195 4.146 4.340 0.002 0.000 0.207 153 L C 2.395 179.360 176.870 0.158 0.000 1.078 153 L CA 0.803 55.760 54.840 0.194 0.000 0.749 153 L CB -0.810 41.458 42.059 0.349 0.000 0.901 153 L HN 0.266 nan 8.230 nan 0.000 0.433 154 L N -0.512 120.785 121.223 0.124 0.000 2.083 154 L HA -0.175 4.166 4.340 0.002 0.000 0.209 154 L C 2.429 179.290 176.870 -0.015 0.000 1.083 154 L CA 1.968 56.847 54.840 0.066 0.000 0.752 154 L CB -0.752 41.256 42.059 -0.086 0.000 0.899 154 L HN 0.150 nan 8.230 nan 0.000 0.433 155 T N -1.743 112.767 114.554 -0.074 0.000 2.746 155 T HA -0.254 4.097 4.350 0.002 0.000 0.267 155 T C 1.746 176.357 174.700 -0.147 0.000 1.039 155 T CA 1.711 63.741 62.100 -0.117 0.000 1.142 155 T CB -0.417 68.363 68.868 -0.148 0.000 0.866 155 T HN 0.608 nan 8.240 nan 0.000 0.444 156 H N 1.043 119.932 119.070 -0.302 0.000 2.290 156 H HA 0.005 4.562 4.556 0.002 0.000 0.298 156 H C 2.035 177.294 175.328 -0.114 0.000 1.087 156 H CA 1.639 57.539 56.048 -0.246 0.000 1.291 156 H CB -0.568 29.017 29.762 -0.294 0.000 1.369 156 H HN 0.325 nan 8.280 nan 0.000 0.492 157 I N -0.038 120.461 120.570 -0.117 0.000 2.127 157 I HA -0.302 3.869 4.170 0.002 0.000 0.241 157 I C 2.438 178.461 176.117 -0.156 0.000 1.075 157 I CA 1.375 62.598 61.300 -0.129 0.000 1.334 157 I CB -0.359 37.656 38.000 0.025 0.000 1.040 157 I HN 0.273 nan 8.210 nan 0.000 0.405 158 L N -0.068 121.091 121.223 -0.106 0.000 2.042 158 L HA -0.234 4.107 4.340 0.002 0.000 0.210 158 L C 2.640 179.426 176.870 -0.140 0.000 1.076 158 L CA 1.736 56.514 54.840 -0.103 0.000 0.749 158 L CB -0.963 41.054 42.059 -0.070 0.000 0.893 158 L HN 0.287 nan 8.230 nan 0.000 0.432 159 T N -1.569 112.885 114.554 -0.166 0.000 2.777 159 T HA -0.255 4.096 4.350 0.002 0.000 0.266 159 T C 1.846 176.430 174.700 -0.194 0.000 1.040 159 T CA 1.343 63.344 62.100 -0.164 0.000 1.141 159 T CB -0.122 68.655 68.868 -0.152 0.000 0.868 159 T HN 0.218 nan 8.240 nan 0.000 0.444 160 Q N 0.519 120.153 119.800 -0.277 0.000 2.079 160 Q HA 0.078 4.419 4.340 0.002 0.000 0.200 160 Q C 2.144 178.035 176.000 -0.183 0.000 0.974 160 Q CA 1.159 56.819 55.803 -0.237 0.000 0.840 160 Q CB -0.453 28.084 28.738 -0.335 0.000 0.898 160 Q HN 0.469 nan 8.270 nan 0.000 0.430 161 L N -0.027 121.081 121.223 -0.192 0.000 2.046 161 L HA -0.226 4.115 4.340 0.002 0.000 0.208 161 L C 2.502 179.222 176.870 -0.250 0.000 1.077 161 L CA 1.484 56.203 54.840 -0.200 0.000 0.747 161 L CB -0.395 41.569 42.059 -0.158 0.000 0.896 161 L HN 0.332 nan 8.230 nan 0.000 0.432 162 Q N 0.619 120.297 119.800 -0.203 0.000 2.119 162 Q HA -0.135 4.206 4.340 0.002 0.000 0.201 162 Q C 1.079 176.947 176.000 -0.221 0.000 0.972 162 Q CA 1.011 56.695 55.803 -0.198 0.000 0.847 162 Q CB 0.002 28.657 28.738 -0.138 0.000 0.903 162 Q HN 0.432 nan 8.270 nan 0.000 0.433 166 E N 1.446 121.460 120.200 -0.311 0.000 2.110 166 E HA -0.133 4.218 4.350 0.002 0.000 0.193 166 E C 1.682 178.222 176.600 -0.100 0.000 0.988 166 E CA 1.221 57.531 56.400 -0.150 0.000 0.804 166 E CB -0.017 29.612 29.700 -0.118 0.000 0.745 166 E HN 0.442 nan 8.360 nan 0.000 0.458 167 E N -0.401 119.700 120.200 -0.165 0.000 2.265 167 E HA -0.135 4.216 4.350 0.002 0.000 0.196 167 E C 0.092 176.799 176.600 0.179 0.000 0.996 167 E CA 0.603 56.987 56.400 -0.025 0.000 0.832 167 E CB 0.082 29.765 29.700 -0.029 0.000 0.756 167 E HN 0.174 nan 8.360 nan 0.000 0.491 168 W N 0.000 121.300 121.300 -0.000 0.000 2.388 168 W HA 0.000 4.661 4.660 0.002 0.000 0.303 168 W CA 0.000 57.344 57.345 -0.001 0.000 1.226 168 W CB 0.000 29.459 29.460 -0.002 0.000 1.126 168 W HN 0.000 nan 8.180 nan 0.000 0.535