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 2jd7_1_T DATA FIRST_RESID 1 DATA SEQUENCE MLSERMLKAL NDQLNRELYS AYLYFAMAAY FEDLGLEGFA NWMKAQAEEE DATA SEQUENCE IGHALRFYNY IYDRNGRVEL DEIPKPPKEW ESPLKAFEAA YEHEKFISKS DATA SEQUENCE IYELAALAEE EKDYSTRAFL EWFINEQVEE EASVKKILDK LKFAKDSPQI DATA SEQUENCE LFMLDKELSA RAPKLPG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.281 176.300 -0.032 0.000 1.140 1 M CA 0.000 55.284 55.300 -0.026 0.000 0.988 1 M CB 0.000 32.573 32.600 -0.045 0.000 1.302 2 L N 2.111 123.301 121.223 -0.056 0.000 2.307 2 L HA 0.438 4.778 4.340 -0.001 0.000 0.284 2 L C 0.524 177.374 176.870 -0.034 0.000 1.023 2 L CA -0.625 54.188 54.840 -0.045 0.000 0.810 2 L CB 1.843 43.852 42.059 -0.084 0.000 1.231 2 L HN 0.297 nan 8.230 nan 0.000 0.423 3 S N 1.104 116.794 115.700 -0.016 0.000 2.573 3 S HA -0.017 4.453 4.470 -0.001 0.000 0.277 3 S C 1.033 175.619 174.600 -0.023 0.000 1.346 3 S CA -0.113 58.077 58.200 -0.016 0.000 1.034 3 S CB 1.062 64.258 63.200 -0.007 0.000 0.879 3 S HN 0.826 nan 8.310 nan 0.000 0.528 4 E N 1.999 122.184 120.200 -0.025 0.000 2.160 4 E HA -0.256 4.093 4.350 -0.001 0.000 0.195 4 E C 2.138 178.724 176.600 -0.023 0.000 0.991 4 E CA 1.154 57.537 56.400 -0.028 0.000 0.810 4 E CB -0.141 29.544 29.700 -0.026 0.000 0.742 4 E HN 0.814 nan 8.360 nan 0.000 0.466 5 R N -0.304 120.187 120.500 -0.016 0.000 2.092 5 R HA -0.152 4.187 4.340 -0.001 0.000 0.231 5 R C 2.334 178.629 176.300 -0.007 0.000 1.119 5 R CA 1.575 57.668 56.100 -0.011 0.000 0.970 5 R CB -0.145 30.151 30.300 -0.008 0.000 0.864 5 R HN 0.249 nan 8.270 nan 0.000 0.440 6 M N 0.330 119.929 119.600 -0.002 0.000 2.123 6 M HA -0.084 4.396 4.480 -0.001 0.000 0.263 6 M C 1.854 178.160 176.300 0.009 0.000 1.069 6 M CA 1.380 56.688 55.300 0.014 0.000 1.133 6 M CB -0.420 32.196 32.600 0.026 0.000 1.356 6 M HN 0.246 nan 8.290 nan 0.000 0.415 7 L N 0.351 121.563 121.223 -0.018 0.000 2.079 7 L HA -0.197 4.143 4.340 -0.001 0.000 0.210 7 L C 2.236 179.082 176.870 -0.040 0.000 1.081 7 L CA 2.030 56.843 54.840 -0.044 0.000 0.752 7 L CB -0.914 41.099 42.059 -0.076 0.000 0.896 7 L HN 0.444 nan 8.230 nan 0.000 0.433 8 K N -1.015 119.365 120.400 -0.033 0.000 2.097 8 K HA -0.134 4.186 4.320 -0.001 0.000 0.206 8 K C 1.956 178.537 176.600 -0.032 0.000 1.049 8 K CA 1.199 57.466 56.287 -0.033 0.000 0.933 8 K CB -0.149 32.334 32.500 -0.027 0.000 0.717 8 K HN 0.478 nan 8.250 nan 0.000 0.442 9 A N 1.120 123.928 122.820 -0.020 0.000 1.872 9 A HA -0.071 4.249 4.320 -0.001 0.000 0.214 9 A C 2.067 179.632 177.584 -0.031 0.000 1.187 9 A CA 0.953 52.976 52.037 -0.023 0.000 0.614 9 A CB -0.579 18.420 19.000 -0.001 0.000 0.826 9 A HN 0.258 nan 8.150 nan 0.000 0.442 10 L N -0.021 121.218 121.223 0.027 0.000 1.990 10 L HA -0.271 4.068 4.340 -0.001 0.000 0.213 10 L C 2.421 179.260 176.870 -0.052 0.000 1.072 10 L CA 1.564 56.455 54.840 0.086 0.000 0.755 10 L CB -0.780 41.392 42.059 0.188 0.000 0.889 10 L HN 0.421 nan 8.230 nan 0.000 0.432 11 N N -0.027 118.645 118.700 -0.046 0.000 2.137 11 N HA -0.202 4.537 4.740 -0.001 0.000 0.190 11 N C 1.409 176.864 175.510 -0.092 0.000 1.017 11 N CA 1.635 54.647 53.050 -0.062 0.000 0.859 11 N CB -0.308 38.147 38.487 -0.053 0.000 1.002 11 N HN 0.390 nan 8.380 nan 0.000 0.428 12 D N 0.461 120.799 120.400 -0.103 0.000 2.117 12 D HA -0.120 4.519 4.640 -0.001 0.000 0.198 12 D C 1.980 178.171 176.300 -0.182 0.000 0.982 12 D CA 0.794 54.732 54.000 -0.104 0.000 0.828 12 D CB -0.293 40.459 40.800 -0.080 0.000 0.967 12 D HN 0.155 nan 8.370 nan 0.000 0.464 13 Q N 0.848 120.453 119.800 -0.325 0.000 2.084 13 Q HA -0.078 4.261 4.340 -0.001 0.000 0.202 13 Q C 2.202 177.848 176.000 -0.589 0.000 0.978 13 Q CA 0.820 56.287 55.803 -0.560 0.000 0.844 13 Q CB -0.634 27.546 28.738 -0.931 0.000 0.898 13 Q HN 0.353 nan 8.270 nan 0.000 0.426 14 L N 0.161 121.066 121.223 -0.530 0.000 2.043 14 L HA -0.262 4.078 4.340 -0.001 0.000 0.212 14 L C 1.755 178.597 176.870 -0.046 0.000 1.075 14 L CA 1.765 56.490 54.840 -0.191 0.000 0.752 14 L CB -0.339 41.728 42.059 0.013 0.000 0.891 14 L HN 0.355 nan 8.230 nan 0.000 0.432 15 N N -0.516 118.159 118.700 -0.042 0.000 2.270 15 N HA -0.137 4.603 4.740 -0.001 0.000 0.181 15 N C 1.768 177.333 175.510 0.092 0.000 1.016 15 N CA 0.886 53.958 53.050 0.036 0.000 0.870 15 N CB -0.034 38.469 38.487 0.027 0.000 0.979 15 N HN 0.452 nan 8.380 nan 0.000 0.431 16 R N 1.142 121.668 120.500 0.042 0.000 2.096 16 R HA -0.042 4.298 4.340 -0.001 0.000 0.235 16 R C 1.732 178.169 176.300 0.230 0.000 1.127 16 R CA 0.792 56.981 56.100 0.148 0.000 0.968 16 R CB -0.069 30.248 30.300 0.028 0.000 0.861 16 R HN 0.237 nan 8.270 nan 0.000 0.440 17 E N 1.090 121.372 120.200 0.136 0.000 2.077 17 E HA -0.156 4.194 4.350 -0.001 0.000 0.193 17 E C 2.202 178.945 176.600 0.239 0.000 0.989 17 E CA 0.958 57.499 56.400 0.235 0.000 0.800 17 E CB -0.245 29.611 29.700 0.260 0.000 0.746 17 E HN 0.328 nan 8.360 nan 0.000 0.452 18 L N -0.026 121.311 121.223 0.189 0.000 2.017 18 L HA -0.219 4.120 4.340 -0.001 0.000 0.208 18 L C 2.624 179.609 176.870 0.193 0.000 1.073 18 L CA 1.460 56.396 54.840 0.160 0.000 0.745 18 L CB -0.554 41.573 42.059 0.113 0.000 0.894 18 L HN 0.146 nan 8.230 nan 0.000 0.432 19 Y N 0.467 120.853 120.300 0.143 0.000 2.256 19 Y HA -0.275 4.274 4.550 -0.001 0.000 0.288 19 Y C 2.676 178.663 175.900 0.145 0.000 1.155 19 Y CA 1.656 59.861 58.100 0.175 0.000 1.203 19 Y CB -0.157 38.403 38.460 0.167 0.000 0.980 19 Y HN 0.115 nan 8.280 nan 0.000 0.530 20 S N 0.618 116.382 115.700 0.106 0.000 2.370 20 S HA -0.249 4.221 4.470 -0.001 0.000 0.226 20 S C 2.328 176.881 174.600 -0.077 0.000 1.033 20 S CA 1.114 59.293 58.200 -0.036 0.000 1.011 20 S CB -0.940 62.494 63.200 0.389 0.000 0.852 20 S HN 0.660 nan 8.310 nan 0.000 0.457 21 A N 0.878 123.771 122.820 0.122 0.000 1.892 21 A HA -0.174 4.146 4.320 -0.001 0.000 0.218 21 A C 2.043 179.728 177.584 0.167 0.000 1.188 21 A CA 1.770 53.909 52.037 0.170 0.000 0.631 21 A CB -1.011 18.064 19.000 0.126 0.000 0.822 21 A HN 0.519 nan 8.150 nan 0.000 0.447 22 Y N -0.428 119.816 120.300 -0.094 0.000 2.242 22 Y HA -0.069 4.482 4.550 0.001 0.000 0.291 22 Y C 2.081 177.874 175.900 -0.178 0.000 1.137 22 Y CA 1.028 59.099 58.100 -0.048 0.000 1.181 22 Y CB -0.478 37.944 38.460 -0.063 0.000 0.989 22 Y HN 0.272 nan 8.280 nan 0.000 0.527 23 L N -0.747 120.171 121.223 -0.509 0.000 2.017 23 L HA -0.249 4.090 4.340 -0.001 0.000 0.208 23 L C 1.967 178.593 176.870 -0.406 0.000 1.073 23 L CA 1.943 56.409 54.840 -0.623 0.000 0.745 23 L CB -1.236 40.224 42.059 -0.998 0.000 0.894 23 L HN 0.161 nan 8.230 nan 0.000 0.432 24 Y N -1.615 118.651 120.300 -0.056 0.000 2.274 24 Y HA -0.240 4.310 4.550 -0.001 0.000 0.290 24 Y C 2.368 178.371 175.900 0.173 0.000 1.145 24 Y CA 1.439 59.566 58.100 0.046 0.000 1.203 24 Y CB -1.022 37.473 38.460 0.059 0.000 0.984 24 Y HN 0.250 nan 8.280 nan 0.000 0.533 25 F N 0.371 120.383 119.950 0.103 0.000 2.186 25 F HA -0.087 4.440 4.527 -0.001 0.000 0.299 25 F C 2.279 178.112 175.800 0.055 0.000 1.090 25 F CA 0.788 58.844 58.000 0.093 0.000 1.307 25 F CB -0.849 38.211 39.000 0.101 0.000 1.019 25 F HN -0.019 nan 8.300 nan 0.000 0.489 26 A N 0.123 122.905 122.820 -0.064 0.000 1.930 26 A HA -0.183 4.137 4.320 -0.001 0.000 0.217 26 A C 2.333 180.007 177.584 0.149 0.000 1.175 26 A CA 1.720 53.696 52.037 -0.102 0.000 0.627 26 A CB -0.731 18.199 19.000 -0.117 0.000 0.815 26 A HN 0.448 nan 8.150 nan 0.000 0.443 27 M N -0.623 119.084 119.600 0.179 0.000 2.175 27 M HA -0.126 4.354 4.480 -0.001 0.000 0.264 27 M C 2.532 179.070 176.300 0.398 0.000 1.063 27 M CA 1.243 56.649 55.300 0.177 0.000 1.119 27 M CB -0.407 32.197 32.600 0.006 0.000 1.377 27 M HN 0.486 nan 8.290 nan 0.000 0.415 28 A N 0.547 123.590 122.820 0.373 0.000 1.917 28 A HA -0.162 4.158 4.320 -0.001 0.000 0.219 28 A C 2.333 180.066 177.584 0.248 0.000 1.182 28 A CA 2.169 54.431 52.037 0.375 0.000 0.633 28 A CB -0.920 18.297 19.000 0.361 0.000 0.819 28 A HN 0.526 nan 8.150 nan 0.000 0.448 29 A N -1.765 121.112 122.820 0.095 0.000 1.929 29 A HA 0.017 4.337 4.320 -0.001 0.000 0.216 29 A C 2.104 179.745 177.584 0.095 0.000 1.176 29 A CA 1.527 53.571 52.037 0.012 0.000 0.628 29 A CB -0.744 18.167 19.000 -0.148 0.000 0.816 29 A HN 0.724 nan 8.150 nan 0.000 0.444 30 Y N -0.111 120.196 120.300 0.012 0.000 2.070 30 Y HA -0.245 4.304 4.550 -0.001 0.000 0.280 30 Y C 1.933 177.785 175.900 -0.080 0.000 1.148 30 Y CA 1.962 60.033 58.100 -0.048 0.000 1.125 30 Y CB -0.810 37.632 38.460 -0.029 0.000 0.975 30 Y HN 0.259 nan 8.280 nan 0.000 0.492 31 F N 0.784 120.708 119.950 -0.042 0.000 2.126 31 F HA -0.183 4.344 4.527 -0.001 0.000 0.299 31 F C 2.559 178.303 175.800 -0.094 0.000 1.096 31 F CA 1.963 59.868 58.000 -0.158 0.000 1.255 31 F CB -0.967 38.072 39.000 0.065 0.000 0.997 31 F HN 0.147 nan 8.300 nan 0.000 0.479 32 E N 0.289 120.587 120.200 0.163 0.000 2.085 32 E HA -0.271 4.079 4.350 -0.001 0.000 0.194 32 E C 1.802 178.417 176.600 0.025 0.000 0.994 32 E CA 1.703 58.162 56.400 0.099 0.000 0.801 32 E CB -0.254 29.503 29.700 0.095 0.000 0.743 32 E HN 0.409 nan 8.360 nan 0.000 0.453 33 D N -1.000 119.388 120.400 -0.020 0.000 2.144 33 D HA -0.144 4.495 4.640 -0.001 0.000 0.200 33 D C 1.493 177.747 176.300 -0.077 0.000 0.978 33 D CA 0.639 54.613 54.000 -0.044 0.000 0.833 33 D CB -0.005 40.767 40.800 -0.046 0.000 0.961 33 D HN 0.162 nan 8.370 nan 0.000 0.470 34 L N -0.205 120.925 121.223 -0.156 0.000 2.551 34 L HA 0.248 4.588 4.340 -0.001 0.000 0.228 34 L C 1.950 178.787 176.870 -0.055 0.000 1.153 34 L CA 1.401 56.148 54.840 -0.155 0.000 0.851 34 L CB -0.554 41.326 42.059 -0.299 0.000 0.959 34 L HN 0.390 nan 8.230 nan 0.000 0.451 35 G N -0.817 107.976 108.800 -0.012 0.000 2.159 35 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.256 35 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.256 35 G C 0.468 175.392 174.900 0.041 0.000 0.977 35 G CA 0.182 45.295 45.100 0.022 0.000 0.652 35 G HN 0.281 nan 8.290 nan 0.000 0.531 36 L N 0.975 122.231 121.223 0.056 0.000 2.387 36 L HA 0.305 4.645 4.340 -0.001 0.000 0.267 36 L C 1.540 178.499 176.870 0.149 0.000 1.197 36 L CA -0.293 54.602 54.840 0.092 0.000 1.070 36 L CB 0.345 42.435 42.059 0.051 0.000 1.349 36 L HN 0.253 nan 8.230 nan 0.000 0.422 37 E N 1.557 121.816 120.200 0.099 0.000 2.418 37 E HA -0.109 4.240 4.350 -0.001 0.000 0.197 37 E C 1.916 178.578 176.600 0.103 0.000 1.026 37 E CA 0.756 57.215 56.400 0.099 0.000 0.862 37 E CB 0.297 30.032 29.700 0.058 0.000 0.799 37 E HN 0.868 nan 8.360 nan 0.000 0.518 38 G N 0.697 109.558 108.800 0.103 0.000 2.424 38 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.214 38 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.214 38 G C 1.115 176.043 174.900 0.047 0.000 1.202 38 G CA 0.183 45.304 45.100 0.036 0.000 0.793 38 G HN 0.134 nan 8.290 nan 0.000 0.534 39 F N 2.000 121.848 119.950 -0.170 0.000 2.171 39 F HA 0.075 4.601 4.527 -0.001 0.000 0.300 39 F C 3.038 178.804 175.800 -0.058 0.000 1.090 39 F CA 0.692 58.503 58.000 -0.315 0.000 1.293 39 F CB -0.565 37.761 39.000 -1.123 0.000 1.013 39 F HN 0.239 nan 8.300 nan 0.000 0.486 40 A N 0.315 123.293 122.820 0.263 0.000 1.908 40 A HA -0.237 4.083 4.320 -0.001 0.000 0.218 40 A C 2.180 179.916 177.584 0.252 0.000 1.181 40 A CA 2.141 54.362 52.037 0.307 0.000 0.627 40 A CB -0.838 18.314 19.000 0.252 0.000 0.818 40 A HN 0.340 nan 8.150 nan 0.000 0.445 41 N N -1.530 117.282 118.700 0.186 0.000 2.106 41 N HA -0.173 4.567 4.740 -0.001 0.000 0.188 41 N C 1.375 176.964 175.510 0.132 0.000 1.029 41 N CA 1.377 54.508 53.050 0.135 0.000 0.848 41 N CB -0.622 37.916 38.487 0.085 0.000 1.007 41 N HN 0.722 nan 8.380 nan 0.000 0.423 42 W N 1.363 122.643 121.300 -0.033 0.000 2.305 42 W HA -0.168 4.492 4.660 -0.000 0.000 0.308 42 W C 2.084 178.588 176.519 -0.025 0.000 1.226 42 W CA 1.508 58.815 57.345 -0.063 0.000 1.253 42 W CB -0.059 29.319 29.460 -0.136 0.000 1.146 42 W HN 0.019 nan 8.180 nan 0.000 0.507 43 M N -0.040 119.781 119.600 0.369 0.000 2.200 43 M HA -0.138 4.341 4.480 -0.001 0.000 0.265 43 M C 1.843 178.236 176.300 0.155 0.000 1.066 43 M CA 1.692 57.171 55.300 0.299 0.000 1.127 43 M CB -1.299 31.568 32.600 0.444 0.000 1.379 43 M HN 0.005 nan 8.290 nan 0.000 0.420 44 K N 0.313 120.810 120.400 0.162 0.000 2.026 44 K HA -0.064 4.255 4.320 -0.001 0.000 0.208 44 K C 2.112 178.699 176.600 -0.021 0.000 1.048 44 K CA 1.561 57.923 56.287 0.125 0.000 0.929 44 K CB -0.311 32.268 32.500 0.132 0.000 0.713 44 K HN 0.283 nan 8.250 nan 0.000 0.439 45 A N 1.043 123.798 122.820 -0.109 0.000 1.908 45 A HA -0.268 4.052 4.320 -0.001 0.000 0.218 45 A C 2.167 179.567 177.584 -0.307 0.000 1.181 45 A CA 1.788 53.693 52.037 -0.220 0.000 0.627 45 A CB -0.525 18.292 19.000 -0.306 0.000 0.818 45 A HN 0.249 nan 8.150 nan 0.000 0.445 46 Q N -0.264 119.280 119.800 -0.427 0.000 2.119 46 Q HA 0.036 4.376 4.340 -0.001 0.000 0.201 46 Q C 2.025 177.896 176.000 -0.215 0.000 0.972 46 Q CA 1.895 57.407 55.803 -0.485 0.000 0.847 46 Q CB -0.618 27.649 28.738 -0.785 0.000 0.903 46 Q HN 0.558 nan 8.270 nan 0.000 0.433 47 A N 0.304 123.102 122.820 -0.036 0.000 1.902 47 A HA -0.227 4.093 4.320 -0.001 0.000 0.217 47 A C 1.970 179.544 177.584 -0.017 0.000 1.181 47 A CA 1.656 53.747 52.037 0.090 0.000 0.623 47 A CB -0.625 18.455 19.000 0.134 0.000 0.818 47 A HN 0.537 nan 8.150 nan 0.000 0.443 48 E N -0.711 119.441 120.200 -0.081 0.000 2.049 48 E HA -0.260 4.089 4.350 -0.001 0.000 0.198 48 E C 2.097 178.629 176.600 -0.113 0.000 1.007 48 E CA 1.450 57.792 56.400 -0.097 0.000 0.809 48 E CB -0.178 29.458 29.700 -0.107 0.000 0.749 48 E HN 0.786 nan 8.360 nan 0.000 0.450 49 E N 0.424 120.523 120.200 -0.168 0.000 2.097 49 E HA -0.258 4.092 4.350 -0.001 0.000 0.196 49 E C 1.922 178.295 176.600 -0.378 0.000 1.000 49 E CA 1.201 57.454 56.400 -0.246 0.000 0.804 49 E CB 0.143 29.677 29.700 -0.275 0.000 0.740 49 E HN 0.169 nan 8.360 nan 0.000 0.454 50 E N 0.440 120.502 120.200 -0.230 0.000 2.085 50 E HA -0.199 4.150 4.350 -0.001 0.000 0.194 50 E C 2.251 178.871 176.600 0.034 0.000 0.994 50 E CA 0.944 57.294 56.400 -0.082 0.000 0.801 50 E CB -0.328 29.472 29.700 0.167 0.000 0.743 50 E HN 0.481 nan 8.360 nan 0.000 0.453 51 I N 0.928 121.508 120.570 0.016 0.000 2.264 51 I HA -0.211 3.959 4.170 -0.001 0.000 0.248 51 I C 2.506 178.661 176.117 0.063 0.000 1.111 51 I CA 1.295 62.621 61.300 0.043 0.000 1.382 51 I CB -0.631 37.365 38.000 -0.006 0.000 1.060 51 I HN 0.122 nan 8.210 nan 0.000 0.418 52 G N -0.019 108.787 108.800 0.009 0.000 2.446 52 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.217 52 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.217 52 G C 1.386 176.419 174.900 0.221 0.000 1.168 52 G CA 1.020 46.150 45.100 0.051 0.000 0.771 52 G HN 0.475 nan 8.290 nan 0.000 0.551 53 H N 0.543 119.769 119.070 0.260 0.000 2.319 53 H HA 0.001 4.556 4.556 -0.001 0.000 0.299 53 H C 3.029 178.696 175.328 0.565 0.000 1.092 53 H CA 0.589 56.934 56.048 0.495 0.000 1.302 53 H CB 0.038 30.184 29.762 0.640 0.000 1.373 53 H HN 0.440 nan 8.280 nan 0.000 0.497 54 A N 1.334 124.455 122.820 0.502 0.000 1.892 54 A HA -0.186 4.134 4.320 -0.001 0.000 0.218 54 A C 2.389 180.221 177.584 0.413 0.000 1.188 54 A CA 1.481 53.765 52.037 0.412 0.000 0.631 54 A CB -0.940 18.209 19.000 0.248 0.000 0.822 54 A HN 0.307 nan 8.150 nan 0.000 0.447 55 L N -1.222 120.162 121.223 0.267 0.000 2.187 55 L HA -0.215 4.124 4.340 -0.001 0.000 0.213 55 L C 2.833 179.869 176.870 0.278 0.000 1.100 55 L CA 1.387 56.336 54.840 0.182 0.000 0.765 55 L CB -0.410 41.669 42.059 0.032 0.000 0.904 55 L HN 0.381 nan 8.230 nan 0.000 0.437 56 R N -1.069 119.628 120.500 0.328 0.000 2.092 56 R HA -0.115 4.224 4.340 -0.001 0.000 0.231 56 R C 2.216 178.763 176.300 0.410 0.000 1.119 56 R CA 1.285 57.571 56.100 0.311 0.000 0.970 56 R CB -0.262 30.166 30.300 0.213 0.000 0.864 56 R HN 0.203 nan 8.270 nan 0.000 0.440 57 F N -0.839 119.392 119.950 0.469 0.000 2.163 57 F HA -0.186 4.340 4.527 -0.002 0.000 0.297 57 F C 2.259 178.188 175.800 0.215 0.000 1.094 57 F CA 1.162 59.347 58.000 0.309 0.000 1.290 57 F CB -0.550 38.580 39.000 0.217 0.000 1.017 57 F HN -0.000 nan 8.300 nan 0.000 0.483 58 Y N 1.612 122.101 120.300 0.315 0.000 2.070 58 Y HA -0.309 4.240 4.550 -0.000 0.000 0.280 58 Y C 2.295 178.333 175.900 0.229 0.000 1.148 58 Y CA 1.919 60.163 58.100 0.240 0.000 1.125 58 Y CB -0.910 37.692 38.460 0.235 0.000 0.975 58 Y HN -0.053 nan 8.280 nan 0.000 0.492 59 N N -0.589 118.445 118.700 0.557 0.000 2.094 59 N HA -0.257 4.482 4.740 -0.001 0.000 0.191 59 N C 1.763 177.365 175.510 0.154 0.000 1.023 59 N CA 1.829 55.092 53.050 0.355 0.000 0.857 59 N CB -1.099 37.538 38.487 0.250 0.000 1.013 59 N HN 0.572 nan 8.380 nan 0.000 0.426 60 Y N 1.455 121.696 120.300 -0.098 0.000 2.163 60 Y HA -0.007 4.543 4.550 0.001 0.000 0.288 60 Y C 2.221 177.950 175.900 -0.284 0.000 1.136 60 Y CA 1.058 58.948 58.100 -0.349 0.000 1.147 60 Y CB -0.533 37.251 38.460 -1.127 0.000 0.987 60 Y HN -0.034 nan 8.280 nan 0.000 0.509 61 I N -0.799 119.555 120.570 -0.361 0.000 2.118 61 I HA -0.421 3.749 4.170 -0.001 0.000 0.241 61 I C 1.907 177.704 176.117 -0.532 0.000 1.070 61 I CA 1.901 62.917 61.300 -0.474 0.000 1.327 61 I CB -0.616 37.148 38.000 -0.393 0.000 1.034 61 I HN 0.205 nan 8.210 nan 0.000 0.405 62 Y N 0.568 120.694 120.300 -0.291 0.000 2.352 62 Y HA -0.225 4.323 4.550 -0.004 0.000 0.292 62 Y C 2.221 177.992 175.900 -0.215 0.000 1.136 62 Y CA 1.203 59.159 58.100 -0.240 0.000 1.227 62 Y CB -0.452 37.881 38.460 -0.211 0.000 0.991 62 Y HN 0.206 nan 8.280 nan 0.000 0.545 63 D N -0.622 119.698 120.400 -0.134 0.000 2.183 63 D HA -0.064 4.575 4.640 -0.001 0.000 0.203 63 D C 1.547 177.707 176.300 -0.233 0.000 0.969 63 D CA 0.847 54.761 54.000 -0.143 0.000 0.842 63 D CB 0.020 40.745 40.800 -0.126 0.000 0.957 63 D HN 0.085 nan 8.370 nan 0.000 0.484 64 R N 0.693 120.931 120.500 -0.438 0.000 2.363 64 R HA 0.098 4.438 4.340 -0.001 0.000 0.236 64 R C 0.202 176.357 176.300 -0.243 0.000 0.966 64 R CA -0.163 55.712 56.100 -0.374 0.000 1.100 64 R CB -1.135 28.829 30.300 -0.560 0.000 1.125 64 R HN 0.115 nan 8.270 nan 0.000 0.514 65 N N -0.740 117.850 118.700 -0.184 0.000 2.776 65 N HA -0.153 4.586 4.740 -0.001 0.000 0.250 65 N C 0.112 175.527 175.510 -0.158 0.000 1.112 65 N CA 1.021 54.001 53.050 -0.117 0.000 0.733 65 N CB -0.706 37.734 38.487 -0.078 0.000 1.097 65 N HN 0.491 nan 8.380 nan 0.000 0.558 66 G N -0.433 108.202 108.800 -0.276 0.000 2.671 66 G HA2 0.693 4.653 3.960 -0.001 0.000 0.275 66 G HA3 0.693 4.653 3.960 -0.001 0.000 0.275 66 G C -0.737 173.856 174.900 -0.512 0.000 1.368 66 G CA -0.436 44.471 45.100 -0.322 0.000 1.044 66 G HN 0.328 nan 8.290 nan 0.000 0.543 67 R N -1.016 119.191 120.500 -0.489 0.000 2.538 67 R HA 0.495 4.835 4.340 -0.001 0.000 0.292 67 R C -1.080 174.954 176.300 -0.442 0.000 1.008 67 R CA -0.518 55.303 56.100 -0.464 0.000 0.896 67 R CB 1.499 31.689 30.300 -0.183 0.000 1.187 67 R HN 0.333 nan 8.270 nan 0.000 0.440 68 V N 3.825 123.448 119.914 -0.485 0.000 2.614 68 V HA 0.269 4.389 4.120 -0.001 0.000 0.291 68 V C 0.143 176.192 176.094 -0.076 0.000 1.049 68 V CA -0.106 62.049 62.300 -0.241 0.000 1.038 68 V CB 1.279 33.010 31.823 -0.153 0.000 0.980 68 V HN 0.789 nan 8.190 nan 0.000 0.481 69 E N 4.592 124.763 120.200 -0.047 0.000 2.185 69 E HA 0.507 4.856 4.350 -0.001 0.000 0.261 69 E C -1.257 175.352 176.600 0.015 0.000 0.879 69 E CA -0.643 55.751 56.400 -0.009 0.000 0.756 69 E CB 1.210 30.897 29.700 -0.023 0.000 1.152 69 E HN 0.622 nan 8.360 nan 0.000 0.416 70 L N 4.298 125.543 121.223 0.037 0.000 2.305 70 L HA 0.404 4.744 4.340 -0.001 0.000 0.281 70 L C 0.064 176.949 176.870 0.025 0.000 1.085 70 L CA -0.533 54.332 54.840 0.042 0.000 0.813 70 L CB 0.736 42.830 42.059 0.059 0.000 1.157 70 L HN 0.547 nan 8.230 nan 0.000 0.436 71 D N 0.907 121.321 120.400 0.023 0.000 2.449 71 D HA 0.261 4.901 4.640 -0.001 0.000 0.250 71 D C -0.353 175.959 176.300 0.019 0.000 1.050 71 D CA -0.562 53.447 54.000 0.016 0.000 1.024 71 D CB 1.385 42.191 40.800 0.009 0.000 1.218 71 D HN 0.535 nan 8.370 nan 0.000 0.566 72 E N -0.208 120.002 120.200 0.016 0.000 2.398 72 E HA 0.249 4.599 4.350 -0.001 0.000 0.263 72 E C -0.495 176.127 176.600 0.037 0.000 1.046 72 E CA 0.013 56.425 56.400 0.021 0.000 0.908 72 E CB 0.505 30.216 29.700 0.020 0.000 0.963 72 E HN 0.271 nan 8.360 nan 0.000 0.431 73 I N 3.773 124.370 120.570 0.045 0.000 2.307 73 I HA 0.250 4.419 4.170 -0.001 0.000 0.289 73 I C -1.996 174.242 176.117 0.201 0.000 1.021 73 I CA -2.384 58.986 61.300 0.115 0.000 1.224 73 I CB 1.076 39.089 38.000 0.021 0.000 1.376 73 I HN 0.504 nan 8.210 nan 0.000 0.470 74 P HA -0.001 nan 4.420 nan 0.000 0.269 74 P C -0.502 177.019 177.300 0.367 0.000 1.215 74 P CA -0.539 62.664 63.100 0.172 0.000 0.780 74 P CB 0.476 32.156 31.700 -0.035 0.000 0.898 75 K N 3.640 124.184 120.400 0.241 0.000 2.453 75 K HA 0.065 4.385 4.320 -0.001 0.000 0.280 75 K C -1.933 174.773 176.600 0.176 0.000 1.045 75 K CA -1.027 55.378 56.287 0.196 0.000 1.059 75 K CB -0.351 32.199 32.500 0.084 0.000 0.901 75 K HN 0.317 nan 8.250 nan 0.000 0.475 76 P HA 0.292 nan 4.420 nan 0.000 0.276 76 P C -2.657 174.589 177.300 -0.090 0.000 1.252 76 P CA -1.603 61.535 63.100 0.065 0.000 0.802 76 P CB -0.113 31.487 31.700 -0.167 0.000 1.035 77 P HA 0.171 nan 4.420 nan 0.000 0.269 77 P C 0.730 177.696 177.300 -0.558 0.000 1.215 77 P CA -0.110 62.742 63.100 -0.412 0.000 0.780 77 P CB 0.655 31.967 31.700 -0.647 0.000 0.898 78 K N 0.628 120.706 120.400 -0.537 0.000 2.243 78 K HA 0.024 4.344 4.320 -0.001 0.000 0.201 78 K C 0.373 176.615 176.600 -0.597 0.000 1.051 78 K CA 0.905 56.939 56.287 -0.423 0.000 0.970 78 K CB 0.382 32.721 32.500 -0.269 0.000 0.755 78 K HN 0.482 nan 8.250 nan 0.000 0.465 79 E N -0.765 118.822 120.200 -1.020 0.000 2.356 79 E HA 0.210 4.559 4.350 -0.001 0.000 0.275 79 E C -1.706 174.152 176.600 -1.238 0.000 0.904 79 E CA -0.841 55.045 56.400 -0.858 0.000 0.757 79 E CB 1.290 30.750 29.700 -0.401 0.000 1.232 79 E HN 0.052 nan 8.360 nan 0.000 0.442 80 W N 2.036 122.865 121.300 -0.784 0.000 2.864 80 W HA 0.195 4.854 4.660 -0.001 0.000 0.343 80 W C 1.017 177.385 176.519 -0.251 0.000 1.109 80 W CA -0.439 56.580 57.345 -0.544 0.000 1.192 80 W CB 1.695 30.761 29.460 -0.656 0.000 1.426 80 W HN 0.823 nan 8.180 nan 0.000 0.529 81 E N 1.344 121.589 120.200 0.075 0.000 2.160 81 E HA -0.164 4.186 4.350 -0.001 0.000 0.195 81 E C 0.511 177.207 176.600 0.159 0.000 0.991 81 E CA 1.757 58.210 56.400 0.088 0.000 0.810 81 E CB 0.323 30.063 29.700 0.067 0.000 0.742 81 E HN 0.353 nan 8.360 nan 0.000 0.466 82 S N -2.917 112.915 115.700 0.221 0.000 2.643 82 S HA 0.214 4.683 4.470 -0.001 0.000 0.266 82 S C -2.570 172.208 174.600 0.297 0.000 1.130 82 S CA -0.927 57.429 58.200 0.259 0.000 0.817 82 S CB 1.312 64.604 63.200 0.152 0.000 1.107 82 S HN -0.217 nan 8.310 nan 0.000 0.471 83 P HA -0.106 nan 4.420 nan 0.000 0.215 83 P C 1.817 179.350 177.300 0.388 0.000 1.163 83 P CA 1.151 64.479 63.100 0.381 0.000 0.894 83 P CB -0.095 31.729 31.700 0.207 0.000 0.791 84 L N -0.337 121.029 121.223 0.238 0.000 2.012 84 L HA -0.190 4.150 4.340 -0.001 0.000 0.210 84 L C 1.992 178.991 176.870 0.214 0.000 1.073 84 L CA 2.122 57.087 54.840 0.209 0.000 0.748 84 L CB -1.156 40.982 42.059 0.132 0.000 0.891 84 L HN -0.189 nan 8.230 nan 0.000 0.431 85 K N -0.054 120.451 120.400 0.174 0.000 2.026 85 K HA -0.073 4.247 4.320 -0.001 0.000 0.208 85 K C 2.130 178.755 176.600 0.043 0.000 1.048 85 K CA 1.440 57.815 56.287 0.146 0.000 0.929 85 K CB -0.821 31.779 32.500 0.167 0.000 0.713 85 K HN 0.501 nan 8.250 nan 0.000 0.439 86 A N 0.686 123.450 122.820 -0.095 0.000 1.908 86 A HA -0.156 4.163 4.320 -0.001 0.000 0.218 86 A C 2.126 179.502 177.584 -0.347 0.000 1.181 86 A CA 1.379 53.021 52.037 -0.659 0.000 0.627 86 A CB -0.738 17.853 19.000 -0.682 0.000 0.818 86 A HN 0.206 nan 8.150 nan 0.000 0.445 87 F N -0.102 119.847 119.950 -0.001 0.000 2.206 87 F HA -0.075 4.451 4.527 -0.000 0.000 0.298 87 F C 2.403 178.252 175.800 0.082 0.000 1.090 87 F CA 1.722 59.760 58.000 0.064 0.000 1.323 87 F CB -0.224 38.824 39.000 0.081 0.000 1.028 87 F HN 0.292 nan 8.300 nan 0.000 0.492 88 E N -0.045 120.293 120.200 0.230 0.000 2.085 88 E HA -0.250 4.099 4.350 -0.001 0.000 0.194 88 E C 2.343 179.067 176.600 0.207 0.000 0.994 88 E CA 1.155 57.692 56.400 0.229 0.000 0.801 88 E CB -0.302 29.511 29.700 0.188 0.000 0.743 88 E HN 0.397 nan 8.360 nan 0.000 0.453 89 A N 1.138 124.012 122.820 0.090 0.000 1.930 89 A HA -0.080 4.240 4.320 -0.001 0.000 0.217 89 A C 2.361 180.003 177.584 0.098 0.000 1.175 89 A CA 1.540 53.624 52.037 0.078 0.000 0.627 89 A CB -0.612 18.391 19.000 0.005 0.000 0.815 89 A HN 0.303 nan 8.150 nan 0.000 0.443 90 A N -1.457 121.378 122.820 0.025 0.000 1.902 90 A HA -0.135 4.185 4.320 -0.001 0.000 0.217 90 A C 2.166 179.965 177.584 0.357 0.000 1.181 90 A CA 1.768 53.906 52.037 0.168 0.000 0.623 90 A CB -0.780 18.265 19.000 0.074 0.000 0.818 90 A HN 0.664 nan 8.150 nan 0.000 0.443 91 Y N 0.366 120.775 120.300 0.181 0.000 2.200 91 Y HA -0.118 4.432 4.550 -0.001 0.000 0.290 91 Y C 2.326 178.336 175.900 0.185 0.000 1.137 91 Y CA 1.731 59.946 58.100 0.191 0.000 1.163 91 Y CB -0.426 38.135 38.460 0.168 0.000 0.988 91 Y HN 0.493 nan 8.280 nan 0.000 0.518 92 E N -1.223 119.100 120.200 0.205 0.000 2.118 92 E HA -0.326 4.023 4.350 -0.001 0.000 0.195 92 E C 1.953 178.644 176.600 0.152 0.000 0.992 92 E CA 1.575 58.035 56.400 0.100 0.000 0.804 92 E CB -0.284 29.494 29.700 0.129 0.000 0.741 92 E HN 0.665 nan 8.360 nan 0.000 0.458 93 H N 0.235 119.396 119.070 0.153 0.000 2.372 93 H HA -0.010 4.545 4.556 -0.001 0.000 0.301 93 H C 1.948 177.440 175.328 0.273 0.000 1.065 93 H CA 1.473 57.654 56.048 0.222 0.000 1.364 93 H CB 0.273 30.145 29.762 0.184 0.000 1.406 93 H HN 0.043 nan 8.280 nan 0.000 0.521 94 E N 0.928 121.285 120.200 0.260 0.000 2.110 94 E HA -0.144 4.205 4.350 -0.001 0.000 0.193 94 E C 2.051 178.660 176.600 0.014 0.000 0.988 94 E CA 0.775 57.279 56.400 0.173 0.000 0.804 94 E CB -0.045 29.820 29.700 0.276 0.000 0.745 94 E HN 0.529 nan 8.360 nan 0.000 0.458 95 K N -0.026 120.353 120.400 -0.036 0.000 2.063 95 K HA -0.155 4.164 4.320 -0.001 0.000 0.208 95 K C 2.108 178.680 176.600 -0.048 0.000 1.048 95 K CA 1.151 57.384 56.287 -0.089 0.000 0.928 95 K CB -0.340 32.066 32.500 -0.157 0.000 0.713 95 K HN 0.095 nan 8.250 nan 0.000 0.442 96 F N 1.999 121.850 119.950 -0.165 0.000 2.134 96 F HA -0.193 4.333 4.527 -0.001 0.000 0.299 96 F C 1.886 177.559 175.800 -0.211 0.000 1.097 96 F CA 1.133 59.029 58.000 -0.173 0.000 1.264 96 F CB -0.132 38.766 39.000 -0.171 0.000 1.001 96 F HN -0.129 nan 8.300 nan 0.000 0.479 97 I N 0.318 120.630 120.570 -0.431 0.000 2.179 97 I HA -0.277 3.893 4.170 -0.001 0.000 0.242 97 I C 2.458 178.334 176.117 -0.402 0.000 1.088 97 I CA 1.617 62.643 61.300 -0.457 0.000 1.357 97 I CB -1.625 36.269 38.000 -0.178 0.000 1.051 97 I HN 0.185 nan 8.210 nan 0.000 0.409 98 S N 0.569 116.062 115.700 -0.346 0.000 2.370 98 S HA -0.233 4.237 4.470 -0.001 0.000 0.226 98 S C 1.984 176.036 174.600 -0.912 0.000 1.033 98 S CA 1.357 59.228 58.200 -0.548 0.000 1.011 98 S CB -0.300 62.653 63.200 -0.412 0.000 0.852 98 S HN 0.402 nan 8.310 nan 0.000 0.457 99 K N 1.431 121.502 120.400 -0.548 0.000 2.032 99 K HA -0.129 4.191 4.320 -0.001 0.000 0.209 99 K C 2.208 178.617 176.600 -0.318 0.000 1.048 99 K CA 1.712 57.800 56.287 -0.331 0.000 0.927 99 K CB -0.282 32.138 32.500 -0.133 0.000 0.712 99 K HN 0.287 nan 8.250 nan 0.000 0.441 100 S N 1.096 116.538 115.700 -0.430 0.000 2.383 100 S HA -0.138 4.332 4.470 -0.001 0.000 0.229 100 S C 1.888 176.341 174.600 -0.244 0.000 1.030 100 S CA 1.165 59.147 58.200 -0.363 0.000 1.002 100 S CB -0.222 62.667 63.200 -0.518 0.000 0.829 100 S HN 0.252 nan 8.310 nan 0.000 0.467 101 I N 0.848 121.243 120.570 -0.292 0.000 2.202 101 I HA -0.123 4.047 4.170 -0.001 0.000 0.242 101 I C 2.152 178.246 176.117 -0.038 0.000 1.091 101 I CA 1.346 62.546 61.300 -0.168 0.000 1.368 101 I CB -1.555 36.342 38.000 -0.172 0.000 1.058 101 I HN 0.243 nan 8.210 nan 0.000 0.410 102 Y N 1.564 121.838 120.300 -0.043 0.000 2.081 102 Y HA -0.239 4.311 4.550 -0.001 0.000 0.280 102 Y C 2.679 178.562 175.900 -0.030 0.000 1.163 102 Y CA 1.046 59.128 58.100 -0.031 0.000 1.135 102 Y CB -1.389 37.052 38.460 -0.031 0.000 0.970 102 Y HN 0.292 nan 8.280 nan 0.000 0.498 103 E N 0.017 120.279 120.200 0.104 0.000 2.070 103 E HA -0.234 4.116 4.350 -0.001 0.000 0.197 103 E C 2.319 178.936 176.600 0.029 0.000 1.004 103 E CA 1.442 57.867 56.400 0.042 0.000 0.805 103 E CB -0.516 29.181 29.700 -0.005 0.000 0.744 103 E HN 0.374 nan 8.360 nan 0.000 0.451 104 L N 0.167 121.400 121.223 0.017 0.000 2.012 104 L HA -0.242 4.097 4.340 -0.001 0.000 0.210 104 L C 2.480 179.385 176.870 0.057 0.000 1.073 104 L CA 1.184 56.047 54.840 0.038 0.000 0.748 104 L CB -0.348 41.743 42.059 0.053 0.000 0.891 104 L HN 0.189 nan 8.230 nan 0.000 0.431 105 A N -0.464 122.399 122.820 0.071 0.000 1.902 105 A HA -0.183 4.137 4.320 -0.001 0.000 0.217 105 A C 2.486 180.090 177.584 0.034 0.000 1.181 105 A CA 1.616 53.690 52.037 0.062 0.000 0.623 105 A CB -0.767 18.283 19.000 0.082 0.000 0.818 105 A HN 0.452 nan 8.150 nan 0.000 0.443 106 A N -0.328 122.516 122.820 0.039 0.000 1.892 106 A HA -0.141 4.178 4.320 -0.001 0.000 0.218 106 A C 2.149 179.735 177.584 0.003 0.000 1.188 106 A CA 1.943 53.990 52.037 0.016 0.000 0.631 106 A CB -0.696 18.318 19.000 0.024 0.000 0.822 106 A HN 0.776 nan 8.150 nan 0.000 0.447 107 L N -0.463 120.767 121.223 0.011 0.000 2.083 107 L HA -0.014 4.325 4.340 -0.001 0.000 0.209 107 L C 2.595 179.463 176.870 -0.004 0.000 1.083 107 L CA 2.193 57.035 54.840 0.004 0.000 0.752 107 L CB -0.742 41.324 42.059 0.012 0.000 0.899 107 L HN 0.334 nan 8.230 nan 0.000 0.433 108 A N -1.174 121.647 122.820 0.002 0.000 1.968 108 A HA -0.157 4.163 4.320 -0.001 0.000 0.217 108 A C 2.161 179.698 177.584 -0.079 0.000 1.169 108 A CA 1.401 53.428 52.037 -0.015 0.000 0.638 108 A CB -0.468 18.542 19.000 0.016 0.000 0.812 108 A HN 0.556 nan 8.150 nan 0.000 0.446 109 E N -0.395 119.761 120.200 -0.074 0.000 2.017 109 E HA -0.199 4.151 4.350 -0.001 0.000 0.193 109 E C 2.064 178.604 176.600 -0.100 0.000 0.997 109 E CA 1.155 57.488 56.400 -0.111 0.000 0.804 109 E CB -0.177 29.482 29.700 -0.067 0.000 0.757 109 E HN 0.675 nan 8.360 nan 0.000 0.448 110 E N 0.701 120.867 120.200 -0.056 0.000 2.108 110 E HA -0.286 4.063 4.350 -0.001 0.000 0.203 110 E C 1.374 177.945 176.600 -0.048 0.000 1.022 110 E CA 1.521 57.896 56.400 -0.042 0.000 0.823 110 E CB 0.001 29.687 29.700 -0.023 0.000 0.744 110 E HN 0.339 nan 8.360 nan 0.000 0.456 111 E N -0.191 119.978 120.200 -0.052 0.000 2.489 111 E HA -0.013 4.337 4.350 -0.001 0.000 0.193 111 E C -0.072 176.485 176.600 -0.071 0.000 1.057 111 E CA 0.006 56.380 56.400 -0.044 0.000 0.866 111 E CB 0.146 29.831 29.700 -0.024 0.000 0.916 111 E HN 0.180 nan 8.360 nan 0.000 0.500 112 K N 1.369 121.681 120.400 -0.146 0.000 3.117 112 K HA -0.160 4.159 4.320 -0.001 0.000 0.269 112 K C -0.465 175.988 176.600 -0.246 0.000 1.098 112 K CA 0.573 56.701 56.287 -0.264 0.000 0.785 112 K CB -1.052 31.386 32.500 -0.103 0.000 1.242 112 K HN 0.074 nan 8.250 nan 0.000 0.491 113 D N 0.182 120.471 120.400 -0.186 0.000 2.564 113 D HA 0.127 4.766 4.640 -0.001 0.000 0.226 113 D C 0.724 176.992 176.300 -0.054 0.000 1.149 113 D CA -0.294 53.677 54.000 -0.049 0.000 0.994 113 D CB -0.021 40.787 40.800 0.013 0.000 1.029 113 D HN 0.170 nan 8.370 nan 0.000 0.517 114 Y N 0.991 121.328 120.300 0.062 0.000 2.114 114 Y HA -0.273 4.276 4.550 -0.001 0.000 0.282 114 Y C 2.649 178.598 175.900 0.082 0.000 1.165 114 Y CA 1.329 59.466 58.100 0.061 0.000 1.148 114 Y CB -0.097 38.393 38.460 0.050 0.000 0.972 114 Y HN 0.282 nan 8.280 nan 0.000 0.504 115 S N -0.781 115.074 115.700 0.259 0.000 2.353 115 S HA -0.200 4.269 4.470 -0.001 0.000 0.222 115 S C 2.064 176.789 174.600 0.209 0.000 1.035 115 S CA 1.908 60.255 58.200 0.246 0.000 1.025 115 S CB -0.618 62.741 63.200 0.265 0.000 0.902 115 S HN 0.486 nan 8.310 nan 0.000 0.440 116 T N 1.553 116.229 114.554 0.204 0.000 2.857 116 T HA -0.033 4.317 4.350 -0.001 0.000 0.266 116 T C 1.904 176.657 174.700 0.088 0.000 1.048 116 T CA 1.213 63.380 62.100 0.112 0.000 1.139 116 T CB -0.213 68.771 68.868 0.193 0.000 0.874 116 T HN 0.180 nan 8.240 nan 0.000 0.455 117 R N 2.141 122.685 120.500 0.073 0.000 2.091 117 R HA 0.016 4.355 4.340 -0.001 0.000 0.238 117 R C 2.314 178.651 176.300 0.061 0.000 1.136 117 R CA 1.916 58.047 56.100 0.052 0.000 0.959 117 R CB -1.054 29.254 30.300 0.013 0.000 0.856 117 R HN 0.347 nan 8.270 nan 0.000 0.437 118 A N -0.205 122.669 122.820 0.090 0.000 1.898 118 A HA -0.117 4.202 4.320 -0.001 0.000 0.216 118 A C 2.169 179.778 177.584 0.042 0.000 1.181 118 A CA 1.372 53.459 52.037 0.083 0.000 0.620 118 A CB -0.945 18.125 19.000 0.117 0.000 0.819 118 A HN 0.523 nan 8.150 nan 0.000 0.442 119 F N 1.068 120.922 119.950 -0.160 0.000 2.091 119 F HA -0.208 4.320 4.527 0.001 0.000 0.299 119 F C 1.685 177.436 175.800 -0.083 0.000 1.103 119 F CA 2.014 59.843 58.000 -0.286 0.000 1.228 119 F CB -0.425 38.019 39.000 -0.928 0.000 0.984 119 F HN 0.135 nan 8.300 nan 0.000 0.477 120 L N 0.324 121.381 121.223 -0.276 0.000 2.353 120 L HA -0.146 4.193 4.340 -0.001 0.000 0.220 120 L C 2.369 179.219 176.870 -0.033 0.000 1.133 120 L CA 0.754 55.478 54.840 -0.194 0.000 0.798 120 L CB -0.859 41.194 42.059 -0.011 0.000 0.922 120 L HN 0.170 nan 8.230 nan 0.000 0.445 121 E N -0.257 119.927 120.200 -0.026 0.000 2.118 121 E HA -0.276 4.074 4.350 -0.001 0.000 0.195 121 E C 1.840 178.419 176.600 -0.036 0.000 0.992 121 E CA 1.455 57.852 56.400 -0.005 0.000 0.804 121 E CB -0.244 29.457 29.700 0.002 0.000 0.741 121 E HN 0.632 nan 8.360 nan 0.000 0.458 122 W N 0.375 121.534 121.300 -0.236 0.000 2.338 122 W HA -0.212 4.448 4.660 0.000 0.000 0.304 122 W C 1.862 178.147 176.519 -0.390 0.000 1.212 122 W CA 1.576 58.716 57.345 -0.341 0.000 1.264 122 W CB -0.449 28.717 29.460 -0.491 0.000 1.142 122 W HN -0.019 nan 8.180 nan 0.000 0.512 123 F N -0.374 119.513 119.950 -0.105 0.000 2.293 123 F HA -0.044 4.482 4.527 -0.001 0.000 0.297 123 F C 2.143 177.819 175.800 -0.206 0.000 1.089 123 F CA 1.034 58.935 58.000 -0.166 0.000 1.377 123 F CB -0.706 38.257 39.000 -0.061 0.000 1.051 123 F HN -0.227 nan 8.300 nan 0.000 0.511 124 I N 0.290 120.883 120.570 0.038 0.000 2.208 124 I HA -0.350 3.820 4.170 -0.001 0.000 0.245 124 I C 2.084 178.158 176.117 -0.071 0.000 1.097 124 I CA 1.260 62.581 61.300 0.035 0.000 1.363 124 I CB -0.472 37.580 38.000 0.086 0.000 1.051 124 I HN 0.162 nan 8.210 nan 0.000 0.413 125 N N 0.378 118.958 118.700 -0.201 0.000 2.142 125 N HA -0.208 4.531 4.740 -0.001 0.000 0.186 125 N C 1.860 177.161 175.510 -0.348 0.000 1.023 125 N CA 1.209 54.100 53.050 -0.264 0.000 0.852 125 N CB -0.319 37.972 38.487 -0.327 0.000 0.998 125 N HN 0.329 nan 8.380 nan 0.000 0.424 126 E N 1.386 121.231 120.200 -0.591 0.000 2.118 126 E HA -0.153 4.196 4.350 -0.001 0.000 0.195 126 E C 1.701 178.155 176.600 -0.242 0.000 0.992 126 E CA 1.277 57.319 56.400 -0.595 0.000 0.804 126 E CB -0.053 29.008 29.700 -1.064 0.000 0.741 126 E HN 0.198 nan 8.360 nan 0.000 0.458 127 Q N -0.223 119.490 119.800 -0.145 0.000 2.172 127 Q HA -0.044 4.296 4.340 -0.001 0.000 0.200 127 Q C 2.335 178.337 176.000 0.003 0.000 0.964 127 Q CA 1.010 56.795 55.803 -0.031 0.000 0.855 127 Q CB -0.255 28.464 28.738 -0.031 0.000 0.918 127 Q HN 0.281 nan 8.270 nan 0.000 0.444 128 V N 1.734 121.637 119.914 -0.018 0.000 2.287 128 V HA -0.243 3.876 4.120 -0.001 0.000 0.248 128 V C 2.451 178.556 176.094 0.018 0.000 1.053 128 V CA 2.082 64.390 62.300 0.013 0.000 1.027 128 V CB -0.469 31.347 31.823 -0.010 0.000 0.646 128 V HN 0.409 nan 8.190 nan 0.000 0.447 129 E N -0.195 119.988 120.200 -0.028 0.000 2.072 129 E HA -0.212 4.137 4.350 -0.001 0.000 0.191 129 E C 2.211 178.841 176.600 0.049 0.000 0.985 129 E CA 1.177 57.570 56.400 -0.012 0.000 0.801 129 E CB -0.024 29.632 29.700 -0.073 0.000 0.750 129 E HN 0.595 nan 8.360 nan 0.000 0.452 130 E N 0.929 121.167 120.200 0.064 0.000 2.031 130 E HA -0.188 4.162 4.350 -0.001 0.000 0.193 130 E C 2.088 178.807 176.600 0.199 0.000 0.994 130 E CA 1.016 57.498 56.400 0.137 0.000 0.800 130 E CB -0.273 29.524 29.700 0.162 0.000 0.752 130 E HN 0.419 nan 8.360 nan 0.000 0.447 131 E N 0.629 120.947 120.200 0.198 0.000 2.070 131 E HA -0.197 4.152 4.350 -0.001 0.000 0.197 131 E C 2.034 178.805 176.600 0.285 0.000 1.004 131 E CA 1.139 57.720 56.400 0.301 0.000 0.805 131 E CB -0.132 29.717 29.700 0.249 0.000 0.744 131 E HN 0.210 nan 8.360 nan 0.000 0.451 132 A N 1.261 124.184 122.820 0.172 0.000 1.877 132 A HA -0.223 4.097 4.320 -0.001 0.000 0.216 132 A C 2.331 179.965 177.584 0.083 0.000 1.186 132 A CA 2.121 54.222 52.037 0.106 0.000 0.620 132 A CB -0.681 18.357 19.000 0.064 0.000 0.822 132 A HN 0.357 nan 8.150 nan 0.000 0.443 133 S N -0.672 115.102 115.700 0.122 0.000 2.423 133 S HA -0.071 4.399 4.470 -0.001 0.000 0.231 133 S C 1.720 176.418 174.600 0.164 0.000 1.014 133 S CA 1.265 59.553 58.200 0.146 0.000 0.965 133 S CB -0.672 62.662 63.200 0.224 0.000 0.785 133 S HN 0.221 nan 8.310 nan 0.000 0.495 134 V N 1.961 122.009 119.914 0.223 0.000 2.323 134 V HA -0.086 4.034 4.120 -0.001 0.000 0.244 134 V C 2.764 178.868 176.094 0.017 0.000 1.041 134 V CA 2.089 64.530 62.300 0.235 0.000 1.025 134 V CB -0.766 31.275 31.823 0.364 0.000 0.656 134 V HN 0.454 nan 8.190 nan 0.000 0.451 135 K N 0.834 121.153 120.400 -0.134 0.000 2.020 135 K HA -0.225 4.095 4.320 -0.001 0.000 0.212 135 K C 2.080 178.554 176.600 -0.211 0.000 1.050 135 K CA 1.787 57.862 56.287 -0.352 0.000 0.929 135 K CB -0.370 31.934 32.500 -0.326 0.000 0.714 135 K HN 0.358 nan 8.250 nan 0.000 0.443 136 K N -0.120 120.197 120.400 -0.139 0.000 2.089 136 K HA -0.186 4.133 4.320 -0.001 0.000 0.210 136 K C 2.085 178.543 176.600 -0.237 0.000 1.048 136 K CA 2.136 58.327 56.287 -0.159 0.000 0.926 136 K CB -0.310 32.113 32.500 -0.128 0.000 0.714 136 K HN 0.209 nan 8.250 nan 0.000 0.448 137 I N 0.716 121.096 120.570 -0.316 0.000 2.333 137 I HA -0.214 3.956 4.170 -0.001 0.000 0.246 137 I C 2.329 178.169 176.117 -0.462 0.000 1.106 137 I CA 0.616 61.600 61.300 -0.526 0.000 1.411 137 I CB -0.146 37.297 38.000 -0.928 0.000 1.082 137 I HN 0.159 nan 8.210 nan 0.000 0.420 138 L N 0.663 121.699 121.223 -0.312 0.000 2.079 138 L HA -0.258 4.081 4.340 -0.001 0.000 0.210 138 L C 1.929 178.724 176.870 -0.126 0.000 1.081 138 L CA 1.810 56.557 54.840 -0.156 0.000 0.752 138 L CB -0.343 41.656 42.059 -0.100 0.000 0.896 138 L HN 0.243 nan 8.230 nan 0.000 0.433 139 D N 0.040 120.351 120.400 -0.148 0.000 2.149 139 D HA -0.147 4.492 4.640 -0.001 0.000 0.201 139 D C 2.153 178.428 176.300 -0.042 0.000 0.972 139 D CA 1.087 55.037 54.000 -0.083 0.000 0.835 139 D CB 0.071 40.814 40.800 -0.094 0.000 0.966 139 D HN 0.400 nan 8.370 nan 0.000 0.476 140 K N 0.106 120.439 120.400 -0.112 0.000 2.155 140 K HA 0.032 4.352 4.320 -0.001 0.000 0.203 140 K C 2.154 178.783 176.600 0.047 0.000 1.052 140 K CA 0.306 56.550 56.287 -0.071 0.000 0.948 140 K CB 0.068 32.453 32.500 -0.191 0.000 0.728 140 K HN 0.141 nan 8.250 nan 0.000 0.448 141 L N 0.927 122.131 121.223 -0.030 0.000 2.201 141 L HA -0.155 4.184 4.340 -0.001 0.000 0.212 141 L C 2.214 179.120 176.870 0.060 0.000 1.105 141 L CA 1.147 55.997 54.840 0.016 0.000 0.775 141 L CB -0.132 41.911 42.059 -0.026 0.000 0.913 141 L HN 0.105 nan 8.230 nan 0.000 0.440 142 K N -0.394 120.045 120.400 0.064 0.000 1.991 142 K HA -0.174 4.146 4.320 -0.001 0.000 0.207 142 K C 1.970 178.629 176.600 0.099 0.000 1.045 142 K CA 1.396 57.727 56.287 0.073 0.000 0.937 142 K CB -0.316 32.223 32.500 0.065 0.000 0.720 142 K HN 0.031 nan 8.250 nan 0.000 0.438 143 F N 1.287 121.222 119.950 -0.024 0.000 2.167 143 F HA -0.302 4.224 4.527 -0.001 0.000 0.301 143 F C 1.346 177.138 175.800 -0.013 0.000 1.066 143 F CA 1.602 59.589 58.000 -0.022 0.000 1.285 143 F CB -0.002 38.978 39.000 -0.034 0.000 1.032 143 F HN -0.002 nan 8.300 nan 0.000 0.495 144 A N -0.273 122.614 122.820 0.111 0.000 2.545 144 A HA 0.150 4.469 4.320 -0.001 0.000 0.277 144 A C 1.826 179.411 177.584 0.001 0.000 1.301 144 A CA 0.089 52.149 52.037 0.038 0.000 0.935 144 A CB -0.619 18.461 19.000 0.133 0.000 1.093 144 A HN 0.428 nan 8.150 nan 0.000 0.519 145 K N 0.759 121.148 120.400 -0.019 0.000 2.031 145 K HA -0.237 4.082 4.320 -0.001 0.000 0.228 145 K C -0.185 176.412 176.600 -0.005 0.000 1.050 145 K CA 2.265 58.548 56.287 -0.006 0.000 0.980 145 K CB -0.137 32.350 32.500 -0.022 0.000 0.738 145 K HN 0.430 nan 8.250 nan 0.000 0.451 146 D N 0.319 120.703 120.400 -0.027 0.000 3.163 146 D HA 0.085 4.725 4.640 -0.001 0.000 0.284 146 D C -0.988 175.300 176.300 -0.020 0.000 1.368 146 D CA 0.151 54.139 54.000 -0.020 0.000 0.895 146 D CB 0.884 41.667 40.800 -0.029 0.000 1.061 146 D HN 0.021 nan 8.370 nan 0.000 0.496 147 S N 0.869 116.567 115.700 -0.003 0.000 2.385 147 S HA 0.292 4.761 4.470 -0.001 0.000 0.191 147 S C -2.097 172.524 174.600 0.035 0.000 1.196 147 S CA -1.067 57.136 58.200 0.004 0.000 1.178 147 S CB 1.270 64.465 63.200 -0.010 0.000 1.258 147 S HN -0.141 nan 8.310 nan 0.000 0.430 148 P HA -0.128 nan 4.420 nan 0.000 0.215 148 P C 1.403 178.751 177.300 0.081 0.000 1.153 148 P CA 1.118 64.251 63.100 0.055 0.000 0.853 148 P CB 0.192 31.908 31.700 0.026 0.000 0.788 149 Q N -0.531 119.287 119.800 0.030 0.000 2.065 149 Q HA -0.214 4.126 4.340 -0.001 0.000 0.213 149 Q C 2.146 178.219 176.000 0.122 0.000 1.012 149 Q CA 1.843 57.661 55.803 0.025 0.000 0.876 149 Q CB -1.231 27.508 28.738 0.001 0.000 0.954 149 Q HN 0.275 nan 8.270 nan 0.000 0.413 150 I N -0.789 119.849 120.570 0.114 0.000 2.163 150 I HA -0.233 3.936 4.170 -0.001 0.000 0.240 150 I C 2.026 178.244 176.117 0.170 0.000 1.081 150 I CA 0.490 61.878 61.300 0.147 0.000 1.353 150 I CB -0.303 37.787 38.000 0.151 0.000 1.054 150 I HN 0.212 nan 8.210 nan 0.000 0.407 151 L N 0.816 122.134 121.223 0.157 0.000 2.021 151 L HA -0.303 4.037 4.340 -0.001 0.000 0.215 151 L C 2.369 179.366 176.870 0.212 0.000 1.074 151 L CA 1.997 56.937 54.840 0.166 0.000 0.760 151 L CB -1.011 41.117 42.059 0.113 0.000 0.889 151 L HN 0.254 nan 8.230 nan 0.000 0.433 152 F N -0.763 119.225 119.950 0.063 0.000 2.120 152 F HA -0.300 4.227 4.527 -0.001 0.000 0.300 152 F C 2.243 178.076 175.800 0.055 0.000 1.095 152 F CA 2.039 60.074 58.000 0.059 0.000 1.249 152 F CB -0.114 38.908 39.000 0.036 0.000 0.995 152 F HN 0.107 nan 8.300 nan 0.000 0.480 153 M N -0.322 119.443 119.600 0.275 0.000 2.123 153 M HA -0.166 4.313 4.480 -0.001 0.000 0.263 153 M C 2.358 178.651 176.300 -0.012 0.000 1.069 153 M CA 1.313 56.694 55.300 0.136 0.000 1.133 153 M CB -0.630 32.069 32.600 0.166 0.000 1.356 153 M HN 0.290 nan 8.290 nan 0.000 0.415 154 L N 0.439 121.670 121.223 0.012 0.000 2.013 154 L HA -0.311 4.029 4.340 -0.001 0.000 0.212 154 L C 2.333 179.093 176.870 -0.183 0.000 1.073 154 L CA 1.779 56.569 54.840 -0.083 0.000 0.753 154 L CB -0.627 41.431 42.059 -0.002 0.000 0.890 154 L HN 0.456 nan 8.230 nan 0.000 0.432 155 D N 0.066 120.465 120.400 -0.002 0.000 2.106 155 D HA -0.319 4.320 4.640 -0.001 0.000 0.191 155 D C 2.067 178.260 176.300 -0.178 0.000 0.997 155 D CA 1.858 55.846 54.000 -0.021 0.000 0.834 155 D CB 0.005 40.862 40.800 0.096 0.000 0.956 155 D HN 0.272 nan 8.370 nan 0.000 0.448 156 K N 0.459 120.724 120.400 -0.227 0.000 2.103 156 K HA -0.179 4.141 4.320 -0.001 0.000 0.207 156 K C 2.158 178.673 176.600 -0.142 0.000 1.048 156 K CA 1.251 57.421 56.287 -0.196 0.000 0.930 156 K CB 0.023 32.393 32.500 -0.217 0.000 0.716 156 K HN 0.236 nan 8.250 nan 0.000 0.444 157 E N 0.451 120.560 120.200 -0.152 0.000 2.051 157 E HA -0.189 4.161 4.350 -0.001 0.000 0.192 157 E C 2.086 178.596 176.600 -0.150 0.000 0.991 157 E CA 1.295 57.610 56.400 -0.141 0.000 0.799 157 E CB -0.088 29.512 29.700 -0.168 0.000 0.748 157 E HN 0.320 nan 8.360 nan 0.000 0.449 158 L N 1.126 122.202 121.223 -0.246 0.000 2.141 158 L HA -0.147 4.192 4.340 -0.001 0.000 0.209 158 L C 2.571 179.412 176.870 -0.048 0.000 1.094 158 L CA 1.057 55.769 54.840 -0.213 0.000 0.763 158 L CB -0.531 41.182 42.059 -0.576 0.000 0.908 158 L HN 0.143 nan 8.230 nan 0.000 0.437 159 S N 0.199 115.855 115.700 -0.074 0.000 2.493 159 S HA -0.184 4.286 4.470 -0.001 0.000 0.243 159 S C 2.099 176.691 174.600 -0.012 0.000 0.991 159 S CA 0.814 58.999 58.200 -0.025 0.000 0.957 159 S CB -0.447 62.729 63.200 -0.040 0.000 0.756 159 S HN 0.394 nan 8.310 nan 0.000 0.521 160 A N 1.939 124.749 122.820 -0.016 0.000 1.902 160 A HA 0.008 4.327 4.320 -0.001 0.000 0.217 160 A C 1.574 179.154 177.584 -0.006 0.000 1.181 160 A CA 0.675 52.705 52.037 -0.012 0.000 0.623 160 A CB -0.450 18.541 19.000 -0.016 0.000 0.818 160 A HN 0.483 nan 8.150 nan 0.000 0.443 161 R N 0.511 121.023 120.500 0.019 0.000 2.370 161 R HA 0.432 4.772 4.340 -0.001 0.000 0.309 161 R C -0.857 175.414 176.300 -0.047 0.000 1.059 161 R CA 0.539 56.619 56.100 -0.034 0.000 0.981 161 R CB 0.199 30.456 30.300 -0.072 0.000 0.972 161 R HN 0.373 nan 8.270 nan 0.000 0.437 162 A N 6.755 129.535 122.820 -0.067 0.000 2.422 162 A HA 0.525 4.845 4.320 -0.001 0.000 0.302 162 A C -2.473 175.071 177.584 -0.067 0.000 1.041 162 A CA -1.652 50.357 52.037 -0.047 0.000 0.708 162 A CB 1.505 20.490 19.000 -0.025 0.000 1.257 162 A HN 0.538 nan 8.150 nan 0.000 0.414 163 P HA 0.110 nan 4.420 nan 0.000 0.266 163 P C -0.003 177.267 177.300 -0.050 0.000 1.195 163 P CA -0.028 63.034 63.100 -0.063 0.000 0.768 163 P CB 0.835 32.513 31.700 -0.037 0.000 0.838 164 K N 1.499 121.864 120.400 -0.058 0.000 2.314 164 K HA 0.018 4.338 4.320 -0.001 0.000 0.198 164 K C 1.679 178.256 176.600 -0.039 0.000 1.045 164 K CA 0.334 56.594 56.287 -0.046 0.000 0.988 164 K CB -0.470 32.000 32.500 -0.050 0.000 0.783 164 K HN 0.295 nan 8.250 nan 0.000 0.484 165 L N 2.051 123.249 121.223 -0.043 0.000 2.007 165 L HA -0.040 4.299 4.340 -0.001 0.000 0.205 165 L C -0.954 175.901 176.870 -0.026 0.000 1.073 165 L CA 1.555 56.371 54.840 -0.039 0.000 0.744 165 L CB -1.392 40.635 42.059 -0.052 0.000 0.898 165 L HN 0.005 nan 8.230 nan 0.000 0.435 166 P HA -0.188 nan 4.420 nan 0.000 0.222 166 P C 0.754 178.050 177.300 -0.007 0.000 1.159 166 P CA 1.677 64.773 63.100 -0.006 0.000 0.920 166 P CB -0.630 31.072 31.700 0.004 0.000 0.793 167 G N 0.000 108.794 108.800 -0.010 0.000 5.446 167 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 167 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 167 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 167 G HN 0.000 nan 8.290 nan 0.000 0.925