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 1env_1_A DATA FIRST_RESID 1 DATA SEQUENCE QIEDKIEEIL SKIYHIENEI ARIKKLIGEA RQLLSGIVQQ QNNLLRAIEA DATA SEQUENCE QQHLLQLTVW GIKQLQARIL AVERYLKXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXWMEW DREINNYTSL IHSLIEESQN QQEKNEQELL DATA SEQUENCE ELDK 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.997 176.000 -0.005 0.000 1.003 1 Q CA 0.000 55.801 55.803 -0.004 0.000 1.022 1 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 2 I N 2.070 122.637 120.570 -0.005 0.000 2.226 2 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 2 I C 1.961 178.074 176.117 -0.006 0.000 1.100 2 I CA 1.779 63.076 61.300 -0.005 0.000 1.374 2 I CB -0.435 37.562 38.000 -0.005 0.000 1.057 2 I HN 0.306 nan 8.210 nan 0.000 0.413 3 E N 0.656 120.853 120.200 -0.006 0.000 2.033 3 E HA -0.263 4.087 4.350 -0.000 0.000 0.199 3 E C 1.786 178.381 176.600 -0.008 0.000 1.011 3 E CA 1.577 57.973 56.400 -0.006 0.000 0.815 3 E CB -0.480 29.217 29.700 -0.005 0.000 0.755 3 E HN 0.466 nan 8.360 nan 0.000 0.451 4 D N 0.614 121.009 120.400 -0.007 0.000 2.123 4 D HA -0.128 4.512 4.640 -0.000 0.000 0.196 4 D C 1.931 178.225 176.300 -0.011 0.000 0.992 4 D CA 1.081 55.077 54.000 -0.008 0.000 0.833 4 D CB -0.207 40.590 40.800 -0.006 0.000 0.954 4 D HN 0.069 nan 8.370 nan 0.000 0.455 5 K N 0.012 120.406 120.400 -0.010 0.000 2.097 5 K HA -0.093 4.227 4.320 -0.000 0.000 0.206 5 K C 1.784 178.375 176.600 -0.015 0.000 1.049 5 K CA 0.660 56.940 56.287 -0.012 0.000 0.933 5 K CB 0.061 32.556 32.500 -0.009 0.000 0.717 5 K HN 0.036 nan 8.250 nan 0.000 0.442 6 I N 1.278 121.839 120.570 -0.015 0.000 2.493 6 I HA -0.161 4.009 4.170 -0.000 0.000 0.254 6 I C 2.604 178.707 176.117 -0.022 0.000 1.160 6 I CA 1.669 62.959 61.300 -0.017 0.000 1.445 6 I CB -1.627 36.365 38.000 -0.014 0.000 1.086 6 I HN 0.332 nan 8.210 nan 0.000 0.433 7 E N 1.062 121.249 120.200 -0.021 0.000 2.046 7 E HA -0.182 4.168 4.350 -0.000 0.000 0.190 7 E C 1.951 178.528 176.600 -0.038 0.000 0.982 7 E CA 1.114 57.499 56.400 -0.026 0.000 0.800 7 E CB -0.519 29.170 29.700 -0.019 0.000 0.756 7 E HN 0.462 nan 8.360 nan 0.000 0.449 8 E N 0.398 120.578 120.200 -0.033 0.000 2.038 8 E HA -0.121 4.229 4.350 -0.000 0.000 0.195 8 E C 2.307 178.876 176.600 -0.053 0.000 1.000 8 E CA 1.129 57.505 56.400 -0.040 0.000 0.803 8 E CB -0.505 29.180 29.700 -0.025 0.000 0.750 8 E HN 0.629 nan 8.360 nan 0.000 0.448 9 I N 1.063 121.609 120.570 -0.040 0.000 2.113 9 I HA -0.326 3.844 4.170 -0.000 0.000 0.242 9 I C 2.622 178.705 176.117 -0.056 0.000 1.064 9 I CA 1.160 62.436 61.300 -0.040 0.000 1.320 9 I CB -0.344 37.640 38.000 -0.027 0.000 1.028 9 I HN 0.082 nan 8.210 nan 0.000 0.406 10 L N -0.315 120.874 121.223 -0.056 0.000 2.079 10 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 10 L C 2.728 179.530 176.870 -0.113 0.000 1.081 10 L CA 1.403 56.204 54.840 -0.065 0.000 0.752 10 L CB -0.413 41.617 42.059 -0.049 0.000 0.896 10 L HN 0.281 nan 8.230 nan 0.000 0.433 11 S N -0.358 115.252 115.700 -0.150 0.000 2.355 11 S HA -0.170 4.300 4.470 -0.000 0.000 0.222 11 S C 1.972 176.322 174.600 -0.416 0.000 1.031 11 S CA 1.177 59.198 58.200 -0.299 0.000 0.993 11 S CB 0.067 63.120 63.200 -0.244 0.000 0.859 11 S HN 0.319 nan 8.310 nan 0.000 0.453 12 K N 0.599 120.868 120.400 -0.219 0.000 2.026 12 K HA -0.017 4.303 4.320 -0.000 0.000 0.208 12 K C 2.083 178.628 176.600 -0.090 0.000 1.048 12 K CA 1.500 57.707 56.287 -0.134 0.000 0.929 12 K CB -0.412 32.054 32.500 -0.057 0.000 0.713 12 K HN 0.404 nan 8.250 nan 0.000 0.439 13 I N 0.610 121.134 120.570 -0.077 0.000 2.335 13 I HA -0.366 3.804 4.170 -0.000 0.000 0.251 13 I C 2.781 178.879 176.117 -0.032 0.000 1.129 13 I CA 1.675 62.950 61.300 -0.041 0.000 1.402 13 I CB -0.174 37.806 38.000 -0.034 0.000 1.069 13 I HN 0.285 nan 8.210 nan 0.000 0.424 14 Y N -0.296 119.962 120.300 -0.070 0.000 2.153 14 Y HA -0.283 4.267 4.550 -0.000 0.000 0.289 14 Y C 2.309 178.260 175.900 0.086 0.000 1.127 14 Y CA 1.996 60.086 58.100 -0.016 0.000 1.131 14 Y CB -1.738 36.697 38.460 -0.042 0.000 0.995 14 Y HN 0.367 nan 8.280 nan 0.000 0.505 15 H N -0.052 119.018 119.070 -0.000 0.000 2.387 15 H HA -0.138 4.418 4.556 -0.000 0.000 0.299 15 H C 2.360 177.688 175.328 -0.000 0.000 1.090 15 H CA 1.591 57.639 56.048 -0.000 0.000 1.332 15 H CB -0.141 29.620 29.762 -0.000 0.000 1.386 15 H HN 0.727 nan 8.280 nan 0.000 0.516 16 I N -0.544 120.095 120.570 0.115 0.000 2.500 16 I HA -0.102 4.068 4.170 -0.000 0.000 0.252 16 I C 2.198 178.342 176.117 0.044 0.000 1.142 16 I CA 1.362 62.699 61.300 0.063 0.000 1.451 16 I CB -0.175 37.847 38.000 0.037 0.000 1.093 16 I HN 0.142 nan 8.210 nan 0.000 0.430 17 E N 1.728 121.952 120.200 0.040 0.000 2.209 17 E HA -0.253 4.097 4.350 -0.000 0.000 0.196 17 E C 1.837 178.456 176.600 0.032 0.000 0.993 17 E CA 1.519 57.936 56.400 0.028 0.000 0.819 17 E CB -0.137 29.577 29.700 0.023 0.000 0.745 17 E HN 0.675 nan 8.360 nan 0.000 0.477 18 N N -0.335 118.393 118.700 0.048 0.000 2.106 18 N HA -0.145 4.595 4.740 -0.000 0.000 0.188 18 N C 1.651 177.175 175.510 0.024 0.000 1.029 18 N CA 0.760 53.832 53.050 0.037 0.000 0.848 18 N CB 0.110 38.623 38.487 0.044 0.000 1.007 18 N HN 0.111 nan 8.380 nan 0.000 0.423 19 E N 1.254 121.470 120.200 0.027 0.000 2.065 19 E HA -0.229 4.121 4.350 -0.000 0.000 0.201 19 E C 2.080 178.689 176.600 0.013 0.000 1.016 19 E CA 0.953 57.364 56.400 0.018 0.000 0.818 19 E CB -0.430 29.282 29.700 0.021 0.000 0.749 19 E HN 0.485 nan 8.360 nan 0.000 0.453 20 I N 0.947 121.526 120.570 0.015 0.000 2.127 20 I HA -0.312 3.858 4.170 -0.000 0.000 0.241 20 I C 2.560 178.682 176.117 0.009 0.000 1.075 20 I CA 1.310 62.617 61.300 0.011 0.000 1.334 20 I CB -0.475 37.532 38.000 0.011 0.000 1.040 20 I HN 0.037 nan 8.210 nan 0.000 0.405 21 A N 0.496 123.323 122.820 0.010 0.000 1.908 21 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 21 A C 2.318 179.906 177.584 0.006 0.000 1.181 21 A CA 1.953 53.995 52.037 0.008 0.000 0.627 21 A CB -0.598 18.407 19.000 0.009 0.000 0.818 21 A HN 0.279 nan 8.150 nan 0.000 0.445 22 R N -0.035 120.468 120.500 0.006 0.000 2.097 22 R HA -0.106 4.234 4.340 -0.000 0.000 0.236 22 R C 1.929 178.231 176.300 0.003 0.000 1.135 22 R CA 2.087 58.189 56.100 0.003 0.000 0.934 22 R CB -0.653 29.648 30.300 0.002 0.000 0.846 22 R HN 0.591 nan 8.270 nan 0.000 0.431 23 I N 0.632 121.205 120.570 0.004 0.000 2.194 23 I HA -0.340 3.830 4.170 -0.000 0.000 0.246 23 I C 2.009 178.128 176.117 0.003 0.000 1.093 23 I CA 1.567 62.869 61.300 0.003 0.000 1.355 23 I CB -0.312 37.691 38.000 0.004 0.000 1.046 23 I HN 0.214 nan 8.210 nan 0.000 0.413 24 K N 0.502 120.904 120.400 0.003 0.000 2.211 24 K HA -0.180 4.140 4.320 -0.000 0.000 0.203 24 K C 2.094 178.695 176.600 0.002 0.000 1.050 24 K CA 0.854 57.142 56.287 0.003 0.000 0.945 24 K CB -0.070 32.432 32.500 0.003 0.000 0.732 24 K HN 0.303 nan 8.250 nan 0.000 0.451 25 K N 1.602 122.003 120.400 0.002 0.000 1.991 25 K HA -0.078 4.242 4.320 -0.000 0.000 0.207 25 K C 2.237 178.838 176.600 0.001 0.000 1.045 25 K CA 0.681 56.968 56.287 0.001 0.000 0.937 25 K CB -0.122 32.379 32.500 0.001 0.000 0.720 25 K HN 0.053 nan 8.250 nan 0.000 0.438 26 L N 1.275 122.498 121.223 0.001 0.000 2.043 26 L HA -0.197 4.143 4.340 -0.000 0.000 0.212 26 L C 2.184 179.055 176.870 0.001 0.000 1.075 26 L CA 1.487 56.327 54.840 0.000 0.000 0.752 26 L CB -0.243 41.816 42.059 0.000 0.000 0.891 26 L HN 0.283 nan 8.230 nan 0.000 0.432 27 I N -0.099 120.472 120.570 0.001 0.000 2.361 27 I HA -0.228 3.942 4.170 -0.000 0.000 0.251 27 I C 2.447 178.565 176.117 0.001 0.000 1.133 27 I CA 1.191 62.492 61.300 0.001 0.000 1.413 27 I CB -0.783 37.218 38.000 0.002 0.000 1.073 27 I HN 0.485 nan 8.210 nan 0.000 0.424 28 G N 0.554 109.354 108.800 0.001 0.000 2.433 28 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.216 28 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.216 28 G C 1.437 176.338 174.900 0.001 0.000 1.186 28 G CA 0.466 45.567 45.100 0.001 0.000 0.779 28 G HN 0.357 nan 8.290 nan 0.000 0.543 29 E N 1.286 121.486 120.200 0.001 0.000 2.033 29 E HA -0.238 4.112 4.350 -0.000 0.000 0.199 29 E C 2.888 179.488 176.600 0.000 0.000 1.011 29 E CA 1.309 57.709 56.400 0.000 0.000 0.815 29 E CB -0.783 28.917 29.700 0.000 0.000 0.755 29 E HN 0.371 nan 8.360 nan 0.000 0.451 30 A N 1.467 124.287 122.820 0.000 0.000 2.084 30 A HA -0.223 4.097 4.320 -0.000 0.000 0.221 30 A C 2.496 180.081 177.584 0.000 0.000 1.161 30 A CA 2.719 54.757 52.037 0.000 0.000 0.653 30 A CB -0.981 18.019 19.000 0.000 0.000 0.802 30 A HN 0.350 nan 8.150 nan 0.000 0.457 31 R N -0.946 119.555 120.500 0.001 0.000 2.092 31 R HA -0.124 4.216 4.340 -0.000 0.000 0.231 31 R C 2.054 178.355 176.300 0.001 0.000 1.119 31 R CA 1.772 57.872 56.100 0.001 0.000 0.970 31 R CB -1.023 29.278 30.300 0.001 0.000 0.864 31 R HN 0.683 nan 8.270 nan 0.000 0.440 32 Q N 0.295 120.095 119.800 0.001 0.000 2.020 32 Q HA -0.083 4.257 4.340 -0.000 0.000 0.202 32 Q C 2.234 178.234 176.000 0.001 0.000 0.982 32 Q CA 1.495 57.298 55.803 0.001 0.000 0.838 32 Q CB -0.762 27.976 28.738 0.000 0.000 0.899 32 Q HN 0.467 nan 8.270 nan 0.000 0.423 33 L N 0.426 121.649 121.223 0.000 0.000 2.187 33 L HA -0.137 4.203 4.340 -0.000 0.000 0.213 33 L C 2.027 178.897 176.870 0.000 0.000 1.100 33 L CA 1.255 56.095 54.840 0.000 0.000 0.765 33 L CB -0.579 41.480 42.059 0.000 0.000 0.904 33 L HN 0.130 nan 8.230 nan 0.000 0.437 34 L N -0.955 120.269 121.223 0.000 0.000 2.109 34 L HA -0.108 4.232 4.340 -0.000 0.000 0.207 34 L C 2.734 179.604 176.870 0.001 0.000 1.086 34 L CA 1.701 56.541 54.840 0.001 0.000 0.760 34 L CB -0.534 41.525 42.059 0.001 0.000 0.910 34 L HN 0.559 nan 8.230 nan 0.000 0.437 35 S N -1.631 114.069 115.700 0.001 0.000 2.406 35 S HA -0.057 4.413 4.470 -0.000 0.000 0.228 35 S C 2.113 176.714 174.600 0.001 0.000 1.020 35 S CA 0.689 58.889 58.200 0.001 0.000 0.965 35 S CB -1.197 62.004 63.200 0.001 0.000 0.798 35 S HN 0.390 nan 8.310 nan 0.000 0.488 36 G N 1.826 110.626 108.800 0.001 0.000 2.422 36 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.218 36 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.218 36 G C 1.400 176.301 174.900 0.001 0.000 1.146 36 G CA 0.859 45.960 45.100 0.001 0.000 0.769 36 G HN 0.561 nan 8.290 nan 0.000 0.547 37 I N 0.207 120.778 120.570 0.001 0.000 2.353 37 I HA -0.100 4.070 4.170 -0.000 0.000 0.248 37 I C 2.662 178.780 176.117 0.001 0.000 1.119 37 I CA 0.308 61.608 61.300 0.001 0.000 1.417 37 I CB -0.012 37.988 38.000 0.000 0.000 1.078 37 I HN 0.022 nan 8.210 nan 0.000 0.421 38 V N 0.345 120.259 119.914 0.001 0.000 2.453 38 V HA -0.284 3.836 4.120 -0.000 0.000 0.247 38 V C 2.405 178.500 176.094 0.002 0.000 1.048 38 V CA 1.765 64.066 62.300 0.001 0.000 1.049 38 V CB -0.543 31.280 31.823 0.001 0.000 0.672 38 V HN 0.482 nan 8.190 nan 0.000 0.457 39 Q N -0.312 119.489 119.800 0.002 0.000 2.046 39 Q HA -0.298 4.042 4.340 -0.000 0.000 0.200 39 Q C 2.344 178.346 176.000 0.003 0.000 0.975 39 Q CA 2.030 57.834 55.803 0.002 0.000 0.836 39 Q CB -0.103 28.636 28.738 0.002 0.000 0.896 39 Q HN 0.632 nan 8.270 nan 0.000 0.428 40 Q N 0.439 120.240 119.800 0.002 0.000 2.152 40 Q HA -0.227 4.113 4.340 -0.000 0.000 0.206 40 Q C 1.773 177.774 176.000 0.002 0.000 0.985 40 Q CA 2.076 57.880 55.803 0.002 0.000 0.863 40 Q CB -0.018 28.721 28.738 0.001 0.000 0.904 40 Q HN 0.469 nan 8.270 nan 0.000 0.422 41 Q N -0.609 119.193 119.800 0.002 0.000 2.230 41 Q HA -0.086 4.254 4.340 -0.000 0.000 0.202 41 Q C 1.837 177.838 176.000 0.003 0.000 0.963 41 Q CA 1.034 56.838 55.803 0.002 0.000 0.866 41 Q CB -0.230 28.509 28.738 0.001 0.000 0.931 41 Q HN 0.581 nan 8.270 nan 0.000 0.452 42 N N 0.799 119.501 118.700 0.004 0.000 2.188 42 N HA -0.143 4.597 4.740 -0.000 0.000 0.184 42 N C 1.324 176.838 175.510 0.006 0.000 1.018 42 N CA 0.746 53.799 53.050 0.005 0.000 0.858 42 N CB 0.207 38.697 38.487 0.005 0.000 0.989 42 N HN 0.173 nan 8.380 nan 0.000 0.426 43 N N 1.015 119.718 118.700 0.006 0.000 2.106 43 N HA -0.084 4.656 4.740 -0.000 0.000 0.188 43 N C 1.699 177.213 175.510 0.006 0.000 1.029 43 N CA 0.530 53.584 53.050 0.006 0.000 0.848 43 N CB -0.544 37.946 38.487 0.005 0.000 1.007 43 N HN 0.169 nan 8.380 nan 0.000 0.423 44 L N 0.754 121.980 121.223 0.004 0.000 2.079 44 L HA -0.085 4.255 4.340 -0.000 0.000 0.210 44 L C 2.089 178.960 176.870 0.002 0.000 1.081 44 L CA 0.969 55.810 54.840 0.002 0.000 0.752 44 L CB -0.912 41.147 42.059 -0.000 0.000 0.896 44 L HN 0.184 nan 8.230 nan 0.000 0.433 45 L N -0.890 120.335 121.223 0.003 0.000 2.109 45 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 45 L C 2.614 179.489 176.870 0.008 0.000 1.086 45 L CA 1.509 56.351 54.840 0.004 0.000 0.760 45 L CB -0.457 41.606 42.059 0.005 0.000 0.910 45 L HN 0.128 nan 8.230 nan 0.000 0.437 46 R N -0.655 119.853 120.500 0.013 0.000 2.115 46 R HA -0.038 4.302 4.340 -0.000 0.000 0.230 46 R C 2.256 178.571 176.300 0.024 0.000 1.111 46 R CA 1.105 57.218 56.100 0.022 0.000 0.976 46 R CB -0.502 29.811 30.300 0.022 0.000 0.870 46 R HN 0.518 nan 8.270 nan 0.000 0.445 47 A N 1.143 123.972 122.820 0.015 0.000 1.873 47 A HA -0.121 4.199 4.320 -0.000 0.000 0.215 47 A C 2.111 179.700 177.584 0.008 0.000 1.186 47 A CA 1.104 53.150 52.037 0.015 0.000 0.616 47 A CB -0.440 18.565 19.000 0.008 0.000 0.823 47 A HN 0.171 nan 8.150 nan 0.000 0.442 48 I N -0.480 120.089 120.570 -0.001 0.000 2.264 48 I HA -0.279 3.891 4.170 -0.000 0.000 0.248 48 I C 2.573 178.673 176.117 -0.029 0.000 1.111 48 I CA 1.586 62.877 61.300 -0.015 0.000 1.382 48 I CB -0.385 37.605 38.000 -0.017 0.000 1.060 48 I HN 0.472 nan 8.210 nan 0.000 0.418 49 E N 0.809 120.998 120.200 -0.018 0.000 2.017 49 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 49 E C 2.372 178.934 176.600 -0.063 0.000 0.997 49 E CA 1.371 57.743 56.400 -0.048 0.000 0.804 49 E CB -0.186 29.522 29.700 0.014 0.000 0.757 49 E HN 0.498 nan 8.360 nan 0.000 0.448 50 A N 1.198 124.052 122.820 0.057 0.000 1.917 50 A HA -0.286 4.034 4.320 -0.000 0.000 0.219 50 A C 2.028 179.654 177.584 0.071 0.000 1.182 50 A CA 1.635 53.753 52.037 0.135 0.000 0.633 50 A CB -0.579 18.479 19.000 0.097 0.000 0.819 50 A HN 0.248 nan 8.150 nan 0.000 0.448 51 Q N -1.550 118.261 119.800 0.017 0.000 2.226 51 Q HA -0.236 4.104 4.340 -0.000 0.000 0.204 51 Q C 2.251 178.240 176.000 -0.019 0.000 0.975 51 Q CA 1.550 57.356 55.803 0.005 0.000 0.866 51 Q CB -0.109 28.625 28.738 -0.007 0.000 0.915 51 Q HN 0.765 nan 8.270 nan 0.000 0.440 52 Q N -0.151 119.603 119.800 -0.077 0.000 2.123 52 Q HA -0.158 4.182 4.340 -0.000 0.000 0.199 52 Q C 1.653 177.593 176.000 -0.100 0.000 0.966 52 Q CA 1.476 57.207 55.803 -0.120 0.000 0.845 52 Q CB -0.009 28.623 28.738 -0.176 0.000 0.907 52 Q HN 0.461 nan 8.270 nan 0.000 0.439 53 H N -0.575 118.518 119.070 0.037 0.000 2.357 53 H HA -0.100 4.456 4.556 -0.000 0.000 0.301 53 H C 1.898 177.242 175.328 0.027 0.000 1.082 53 H CA 1.413 57.481 56.048 0.033 0.000 1.342 53 H CB -0.217 29.554 29.762 0.016 0.000 1.389 53 H HN 0.226 nan 8.280 nan 0.000 0.511 54 L N 0.789 122.093 121.223 0.134 0.000 2.012 54 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 54 L C 2.557 179.474 176.870 0.078 0.000 1.073 54 L CA 1.210 56.104 54.840 0.090 0.000 0.748 54 L CB -0.841 41.257 42.059 0.065 0.000 0.891 54 L HN 0.139 nan 8.230 nan 0.000 0.431 55 L N -1.261 119.992 121.223 0.050 0.000 2.083 55 L HA -0.237 4.103 4.340 -0.000 0.000 0.209 55 L C 2.622 179.533 176.870 0.069 0.000 1.083 55 L CA 0.856 55.720 54.840 0.041 0.000 0.752 55 L CB -0.475 41.579 42.059 -0.008 0.000 0.899 55 L HN 0.364 nan 8.230 nan 0.000 0.433 56 Q N -0.316 119.531 119.800 0.078 0.000 2.119 56 Q HA -0.128 4.212 4.340 -0.000 0.000 0.201 56 Q C 2.340 178.437 176.000 0.162 0.000 0.972 56 Q CA 1.339 57.211 55.803 0.114 0.000 0.847 56 Q CB -0.291 28.523 28.738 0.126 0.000 0.903 56 Q HN 0.527 nan 8.270 nan 0.000 0.433 57 L N 0.603 121.908 121.223 0.137 0.000 2.093 57 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 57 L C 2.490 179.501 176.870 0.235 0.000 1.085 57 L CA 1.758 56.687 54.840 0.147 0.000 0.755 57 L CB -0.796 41.314 42.059 0.086 0.000 0.904 57 L HN 0.336 nan 8.230 nan 0.000 0.435 58 T N -4.004 110.663 114.554 0.189 0.000 2.951 58 T HA -0.069 4.281 4.350 -0.000 0.000 0.268 58 T C 1.783 176.632 174.700 0.248 0.000 1.073 58 T CA 0.729 62.948 62.100 0.200 0.000 1.134 58 T CB -0.438 68.517 68.868 0.145 0.000 0.884 58 T HN 0.062 nan 8.240 nan 0.000 0.479 59 V N -0.150 119.913 119.914 0.248 0.000 2.427 59 V HA -0.015 4.105 4.120 -0.000 0.000 0.248 59 V C 2.146 178.451 176.094 0.351 0.000 1.051 59 V CA 1.458 63.930 62.300 0.287 0.000 1.048 59 V CB -0.711 31.210 31.823 0.163 0.000 0.666 59 V HN 0.711 nan 8.190 nan 0.000 0.456 60 W N 1.142 122.530 121.300 0.147 0.000 2.381 60 W HA -0.023 4.637 4.660 -0.000 0.000 0.301 60 W C 2.305 178.903 176.519 0.130 0.000 1.205 60 W CA 1.667 59.093 57.345 0.135 0.000 1.285 60 W CB -0.577 28.942 29.460 0.098 0.000 1.133 60 W HN 0.240 nan 8.180 nan 0.000 0.521 61 G N 0.963 110.014 108.800 0.420 0.000 2.446 61 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.217 61 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.217 61 G C 1.491 176.429 174.900 0.063 0.000 1.168 61 G CA 1.533 46.773 45.100 0.234 0.000 0.771 61 G HN 0.346 nan 8.290 nan 0.000 0.551 62 I N 0.212 120.867 120.570 0.142 0.000 2.179 62 I HA -0.159 4.011 4.170 -0.000 0.000 0.242 62 I C 2.843 178.991 176.117 0.052 0.000 1.088 62 I CA 1.266 62.642 61.300 0.126 0.000 1.357 62 I CB -0.232 37.939 38.000 0.285 0.000 1.051 62 I HN 0.137 nan 8.210 nan 0.000 0.409 63 K N 0.250 120.705 120.400 0.091 0.000 2.103 63 K HA -0.218 4.102 4.320 -0.000 0.000 0.207 63 K C 2.229 178.724 176.600 -0.176 0.000 1.048 63 K CA 1.228 57.529 56.287 0.023 0.000 0.930 63 K CB -0.048 32.479 32.500 0.045 0.000 0.716 63 K HN 0.295 nan 8.250 nan 0.000 0.444 64 Q N 0.594 120.188 119.800 -0.343 0.000 2.046 64 Q HA -0.090 4.250 4.340 -0.000 0.000 0.200 64 Q C 2.185 178.053 176.000 -0.219 0.000 0.975 64 Q CA 1.183 56.760 55.803 -0.377 0.000 0.836 64 Q CB -0.299 28.108 28.738 -0.553 0.000 0.896 64 Q HN 0.371 nan 8.270 nan 0.000 0.428 65 L N 0.587 121.709 121.223 -0.168 0.000 2.191 65 L HA -0.208 4.132 4.340 -0.000 0.000 0.212 65 L C 2.389 179.148 176.870 -0.185 0.000 1.103 65 L CA 1.062 55.818 54.840 -0.140 0.000 0.769 65 L CB -0.401 41.597 42.059 -0.101 0.000 0.908 65 L HN 0.313 nan 8.230 nan 0.000 0.438 66 Q N -0.210 119.456 119.800 -0.224 0.000 2.079 66 Q HA -0.139 4.201 4.340 -0.000 0.000 0.200 66 Q C 2.496 178.345 176.000 -0.251 0.000 0.974 66 Q CA 1.612 57.219 55.803 -0.326 0.000 0.840 66 Q CB -0.177 28.316 28.738 -0.409 0.000 0.898 66 Q HN 0.543 nan 8.270 nan 0.000 0.430 67 A N 1.344 124.052 122.820 -0.187 0.000 1.858 67 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 67 A C 2.001 179.509 177.584 -0.128 0.000 1.190 67 A CA 1.343 53.295 52.037 -0.143 0.000 0.617 67 A CB -0.456 18.471 19.000 -0.123 0.000 0.827 67 A HN 0.198 nan 8.150 nan 0.000 0.443 68 R N -0.805 119.620 120.500 -0.125 0.000 2.091 68 R HA -0.084 4.256 4.340 -0.000 0.000 0.238 68 R C 1.973 178.211 176.300 -0.102 0.000 1.136 68 R CA 1.418 57.459 56.100 -0.099 0.000 0.959 68 R CB -0.517 29.731 30.300 -0.087 0.000 0.856 68 R HN 0.505 nan 8.270 nan 0.000 0.437 69 I N 1.254 121.746 120.570 -0.130 0.000 2.500 69 I HA -0.161 4.008 4.170 -0.000 0.000 0.252 69 I C 2.083 178.119 176.117 -0.134 0.000 1.142 69 I CA 0.733 61.955 61.300 -0.130 0.000 1.451 69 I CB -0.300 37.606 38.000 -0.156 0.000 1.093 69 I HN 0.113 nan 8.210 nan 0.000 0.430 70 L N 1.536 122.667 121.223 -0.153 0.000 2.017 70 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 70 L C 2.594 179.406 176.870 -0.097 0.000 1.073 70 L CA 2.357 57.113 54.840 -0.139 0.000 0.745 70 L CB -0.848 41.121 42.059 -0.150 0.000 0.894 70 L HN 0.182 nan 8.230 nan 0.000 0.432 71 A N -0.841 121.928 122.820 -0.085 0.000 1.865 71 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 71 A C 2.294 179.844 177.584 -0.057 0.000 1.191 71 A CA 2.205 54.204 52.037 -0.063 0.000 0.623 71 A CB -1.328 17.639 19.000 -0.055 0.000 0.826 71 A HN 0.319 nan 8.150 nan 0.000 0.444 72 V N 1.444 121.321 119.914 -0.062 0.000 2.324 72 V HA -0.339 3.781 4.120 -0.000 0.000 0.250 72 V C 2.631 178.693 176.094 -0.053 0.000 1.060 72 V CA 2.535 64.803 62.300 -0.053 0.000 1.042 72 V CB -1.013 30.777 31.823 -0.055 0.000 0.650 72 V HN 0.912 nan 8.190 nan 0.000 0.450 73 E N -0.014 120.148 120.200 -0.064 0.000 2.150 73 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 73 E C 2.282 178.852 176.600 -0.049 0.000 0.985 73 E CA 1.045 57.409 56.400 -0.060 0.000 0.814 73 E CB -0.341 29.316 29.700 -0.072 0.000 0.752 73 E HN 0.530 nan 8.360 nan 0.000 0.466 74 R N 0.013 120.483 120.500 -0.049 0.000 2.066 74 R HA -0.190 4.150 4.340 -0.000 0.000 0.232 74 R C 2.828 179.109 176.300 -0.032 0.000 1.131 74 R CA 2.103 58.180 56.100 -0.039 0.000 0.955 74 R CB -1.120 29.158 30.300 -0.038 0.000 0.851 74 R HN 0.459 nan 8.270 nan 0.000 0.432 75 Y N 1.206 121.487 120.300 -0.032 0.000 2.139 75 Y HA -0.164 4.386 4.550 -0.000 0.000 0.282 75 Y C 2.235 178.120 175.900 -0.025 0.000 1.179 75 Y CA 1.898 59.982 58.100 -0.027 0.000 1.161 75 Y CB -0.882 37.562 38.460 -0.027 0.000 0.970 75 Y HN 0.067 nan 8.280 nan 0.000 0.511 76 L N 0.210 121.416 121.223 -0.028 0.000 2.291 76 L HA 0.003 4.343 4.340 -0.000 0.000 0.214 76 L C 1.770 178.626 176.870 -0.024 0.000 1.120 76 L CA 1.183 56.008 54.840 -0.026 0.000 0.799 76 L CB -0.993 41.048 42.059 -0.030 0.000 0.925 76 L HN 0.663 nan 8.230 nan 0.000 0.446 118 M N 0.999 120.669 119.600 0.116 0.000 2.146 118 M HA -0.246 4.234 4.480 -0.000 0.000 0.256 118 M C 1.403 177.689 176.300 -0.024 0.000 1.075 118 M CA 2.674 57.995 55.300 0.035 0.000 1.082 118 M CB -0.953 31.684 32.600 0.062 0.000 1.355 118 M HN -0.015 nan 8.290 nan 0.000 0.402 119 E N 0.374 120.569 120.200 -0.008 0.000 2.058 119 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 119 E C 1.614 178.191 176.600 -0.038 0.000 0.997 119 E CA 2.297 58.688 56.400 -0.014 0.000 0.801 119 E CB -0.743 28.967 29.700 0.016 0.000 0.746 119 E HN 0.744 nan 8.360 nan 0.000 0.450 120 W N 1.544 122.644 121.300 -0.333 0.000 2.325 120 W HA -0.196 4.464 4.660 -0.000 0.000 0.299 120 W C 1.563 177.846 176.519 -0.394 0.000 1.215 120 W CA 2.087 59.167 57.345 -0.442 0.000 1.244 120 W CB -0.146 28.786 29.460 -0.881 0.000 1.140 120 W HN 0.105 nan 8.180 nan 0.000 0.523 121 D N -0.440 119.883 120.400 -0.127 0.000 2.178 121 D HA -0.135 4.505 4.640 -0.000 0.000 0.202 121 D C 2.098 178.291 176.300 -0.178 0.000 0.974 121 D CA 1.302 55.215 54.000 -0.146 0.000 0.841 121 D CB -0.209 40.581 40.800 -0.016 0.000 0.953 121 D HN 0.332 nan 8.370 nan 0.000 0.478 122 R N 0.887 121.304 120.500 -0.138 0.000 2.061 122 R HA -0.043 4.297 4.340 -0.000 0.000 0.230 122 R C 2.301 178.494 176.300 -0.178 0.000 1.140 122 R CA 0.847 56.871 56.100 -0.127 0.000 0.940 122 R CB -0.225 30.020 30.300 -0.091 0.000 0.839 122 R HN 0.178 nan 8.270 nan 0.000 0.429 123 E N 0.592 120.680 120.200 -0.187 0.000 2.130 123 E HA -0.207 4.143 4.350 -0.000 0.000 0.196 123 E C 2.003 178.498 176.600 -0.176 0.000 0.998 123 E CA 1.068 57.359 56.400 -0.183 0.000 0.806 123 E CB -0.078 29.572 29.700 -0.084 0.000 0.738 123 E HN 0.337 nan 8.360 nan 0.000 0.459 124 I N 1.128 121.496 120.570 -0.335 0.000 2.315 124 I HA -0.237 3.933 4.170 -0.000 0.000 0.248 124 I C 1.847 177.837 176.117 -0.212 0.000 1.117 124 I CA 0.744 61.823 61.300 -0.368 0.000 1.404 124 I CB -0.189 37.364 38.000 -0.744 0.000 1.071 124 I HN 0.120 nan 8.210 nan 0.000 0.419 125 N N 1.111 119.697 118.700 -0.189 0.000 2.142 125 N HA -0.141 4.599 4.740 -0.000 0.000 0.186 125 N C 1.532 176.972 175.510 -0.117 0.000 1.023 125 N CA 1.119 54.099 53.050 -0.117 0.000 0.852 125 N CB -0.442 37.992 38.487 -0.090 0.000 0.998 125 N HN 0.277 nan 8.380 nan 0.000 0.424 126 N N 0.226 118.821 118.700 -0.174 0.000 2.028 126 N HA -0.121 4.619 4.740 -0.000 0.000 0.194 126 N C 1.625 177.003 175.510 -0.221 0.000 1.050 126 N CA 1.053 53.964 53.050 -0.233 0.000 0.848 126 N CB -0.839 37.427 38.487 -0.368 0.000 1.038 126 N HN 0.281 nan 8.380 nan 0.000 0.423 127 Y N 1.480 121.697 120.300 -0.139 0.000 2.241 127 Y HA -0.137 4.413 4.550 -0.000 0.000 0.286 127 Y C 2.596 178.387 175.900 -0.181 0.000 1.166 127 Y CA 1.080 59.092 58.100 -0.147 0.000 1.203 127 Y CB -1.005 37.360 38.460 -0.157 0.000 0.977 127 Y HN 0.097 nan 8.280 nan 0.000 0.529 128 T N -1.155 113.364 114.554 -0.057 0.000 2.777 128 T HA -0.169 4.181 4.350 -0.000 0.000 0.266 128 T C 2.252 176.811 174.700 -0.235 0.000 1.040 128 T CA 1.570 63.556 62.100 -0.190 0.000 1.141 128 T CB -0.358 68.433 68.868 -0.128 0.000 0.868 128 T HN 0.288 nan 8.240 nan 0.000 0.444 129 S N 1.217 116.868 115.700 -0.080 0.000 2.353 129 S HA -0.076 4.394 4.470 -0.000 0.000 0.222 129 S C 1.927 176.517 174.600 -0.016 0.000 1.035 129 S CA 0.906 59.105 58.200 -0.003 0.000 1.025 129 S CB -0.552 62.639 63.200 -0.016 0.000 0.902 129 S HN 0.262 nan 8.310 nan 0.000 0.440 130 L N 2.037 123.235 121.223 -0.043 0.000 1.971 130 L HA -0.083 4.257 4.340 -0.000 0.000 0.215 130 L C 1.975 178.829 176.870 -0.026 0.000 1.072 130 L CA 1.739 56.567 54.840 -0.019 0.000 0.758 130 L CB -0.663 41.401 42.059 0.008 0.000 0.889 130 L HN 0.320 nan 8.230 nan 0.000 0.433 131 I N -1.249 119.272 120.570 -0.082 0.000 2.399 131 I HA -0.367 3.803 4.170 -0.000 0.000 0.254 131 I C 2.129 178.196 176.117 -0.083 0.000 1.146 131 I CA 1.528 62.758 61.300 -0.117 0.000 1.412 131 I CB -0.555 37.320 38.000 -0.208 0.000 1.076 131 I HN 0.446 nan 8.210 nan 0.000 0.432 132 H N -0.752 118.305 119.070 -0.021 0.000 2.436 132 H HA -0.031 4.525 4.556 -0.000 0.000 0.294 132 H C 2.501 177.818 175.328 -0.019 0.000 1.048 132 H CA 0.859 56.891 56.048 -0.026 0.000 1.353 132 H CB 0.284 30.032 29.762 -0.023 0.000 1.414 132 H HN 0.196 nan 8.280 nan 0.000 0.536 133 S N 0.599 116.358 115.700 0.098 0.000 2.329 133 S HA -0.111 4.359 4.470 -0.000 0.000 0.215 133 S C 1.978 176.598 174.600 0.034 0.000 1.031 133 S CA 0.647 58.877 58.200 0.051 0.000 0.985 133 S CB -0.166 63.050 63.200 0.028 0.000 0.917 133 S HN 0.132 nan 8.310 nan 0.000 0.441 134 L N 1.731 122.967 121.223 0.021 0.000 2.089 134 L HA -0.117 4.223 4.340 -0.000 0.000 0.213 134 L C 2.012 178.890 176.870 0.014 0.000 1.079 134 L CA 1.464 56.310 54.840 0.011 0.000 0.758 134 L CB -1.170 40.889 42.059 0.001 0.000 0.891 134 L HN 0.348 nan 8.230 nan 0.000 0.433 135 I N -1.324 119.262 120.570 0.026 0.000 2.286 135 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 135 I C 2.504 178.636 176.117 0.026 0.000 1.104 135 I CA 0.880 62.197 61.300 0.027 0.000 1.397 135 I CB -0.198 37.829 38.000 0.046 0.000 1.072 135 I HN 0.354 nan 8.210 nan 0.000 0.417 136 E N 1.253 121.472 120.200 0.031 0.000 2.031 136 E HA -0.262 4.088 4.350 -0.000 0.000 0.193 136 E C 2.023 178.631 176.600 0.013 0.000 0.994 136 E CA 1.558 57.969 56.400 0.019 0.000 0.800 136 E CB 0.069 29.780 29.700 0.018 0.000 0.752 136 E HN 0.469 nan 8.360 nan 0.000 0.447 137 E N -0.017 120.191 120.200 0.013 0.000 2.085 137 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 137 E C 2.210 178.814 176.600 0.007 0.000 0.994 137 E CA 1.341 57.746 56.400 0.008 0.000 0.801 137 E CB -0.032 29.672 29.700 0.007 0.000 0.743 137 E HN 0.092 nan 8.360 nan 0.000 0.453 138 S N 0.846 116.550 115.700 0.007 0.000 2.419 138 S HA -0.182 4.288 4.470 -0.000 0.000 0.233 138 S C 1.861 176.465 174.600 0.006 0.000 1.016 138 S CA 0.969 59.172 58.200 0.005 0.000 0.974 138 S CB -0.115 63.087 63.200 0.005 0.000 0.786 138 S HN 0.277 nan 8.310 nan 0.000 0.492 139 Q N 0.817 120.622 119.800 0.008 0.000 2.083 139 Q HA -0.014 4.326 4.340 -0.000 0.000 0.198 139 Q C 1.812 177.815 176.000 0.005 0.000 0.969 139 Q CA 0.862 56.669 55.803 0.007 0.000 0.838 139 Q CB -0.163 28.580 28.738 0.009 0.000 0.900 139 Q HN 0.417 nan 8.270 nan 0.000 0.436 140 N N 0.635 119.338 118.700 0.005 0.000 2.039 140 N HA -0.163 4.577 4.740 -0.000 0.000 0.193 140 N C 1.748 177.259 175.510 0.003 0.000 1.044 140 N CA 1.013 54.065 53.050 0.003 0.000 0.847 140 N CB -0.330 38.159 38.487 0.003 0.000 1.030 140 N HN 0.160 nan 8.380 nan 0.000 0.422 141 Q N 0.612 120.413 119.800 0.003 0.000 2.217 141 Q HA -0.206 4.134 4.340 -0.000 0.000 0.209 141 Q C 1.879 177.881 176.000 0.002 0.000 0.988 141 Q CA 1.374 57.179 55.803 0.002 0.000 0.878 141 Q CB -0.228 28.512 28.738 0.002 0.000 0.909 141 Q HN 0.413 nan 8.270 nan 0.000 0.424 142 Q N 0.518 120.320 119.800 0.003 0.000 2.172 142 Q HA -0.101 4.239 4.340 -0.000 0.000 0.200 142 Q C 1.518 177.520 176.000 0.003 0.000 0.964 142 Q CA 1.350 57.155 55.803 0.003 0.000 0.855 142 Q CB 0.131 28.871 28.738 0.004 0.000 0.918 142 Q HN 0.395 nan 8.270 nan 0.000 0.444 143 E N -0.215 119.987 120.200 0.003 0.000 2.047 143 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 143 E C 1.868 178.469 176.600 0.002 0.000 0.987 143 E CA 1.021 57.422 56.400 0.002 0.000 0.799 143 E CB 0.055 29.757 29.700 0.002 0.000 0.752 143 E HN 0.289 nan 8.360 nan 0.000 0.449 144 K N 0.770 121.171 120.400 0.002 0.000 1.978 144 K HA -0.151 4.169 4.320 -0.000 0.000 0.214 144 K C 1.958 178.559 176.600 0.001 0.000 1.049 144 K CA 1.498 57.786 56.287 0.001 0.000 0.939 144 K CB -0.242 32.258 32.500 0.001 0.000 0.721 144 K HN 0.000 nan 8.250 nan 0.000 0.441 145 N N 1.252 119.953 118.700 0.001 0.000 2.132 145 N HA -0.194 4.546 4.740 -0.000 0.000 0.191 145 N C 1.545 177.056 175.510 0.001 0.000 1.015 145 N CA 1.406 54.457 53.050 0.001 0.000 0.864 145 N CB -0.206 38.282 38.487 0.001 0.000 1.006 145 N HN 0.360 nan 8.380 nan 0.000 0.430 146 E N -0.138 120.063 120.200 0.001 0.000 2.107 146 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 146 E C 1.794 178.395 176.600 0.001 0.000 0.982 146 E CA 0.567 56.968 56.400 0.001 0.000 0.809 146 E CB 0.001 29.702 29.700 0.002 0.000 0.756 146 E HN 0.242 nan 8.360 nan 0.000 0.459 147 Q N 1.385 121.186 119.800 0.001 0.000 2.046 147 Q HA -0.171 4.169 4.340 -0.000 0.000 0.200 147 Q C 1.680 177.681 176.000 0.001 0.000 0.975 147 Q CA 1.613 57.416 55.803 0.001 0.000 0.836 147 Q CB 0.039 28.778 28.738 0.001 0.000 0.896 147 Q HN 0.239 nan 8.270 nan 0.000 0.428 148 E N -0.530 119.670 120.200 0.001 0.000 2.110 148 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 148 E C 1.816 178.417 176.600 0.001 0.000 0.988 148 E CA 1.061 57.461 56.400 0.001 0.000 0.804 148 E CB -0.185 29.515 29.700 0.001 0.000 0.745 148 E HN 0.258 nan 8.360 nan 0.000 0.458 149 L N 0.765 121.988 121.223 0.001 0.000 2.141 149 L HA -0.110 4.230 4.340 -0.000 0.000 0.209 149 L C 2.045 178.915 176.870 0.001 0.000 1.094 149 L CA 1.170 56.011 54.840 0.001 0.000 0.763 149 L CB -0.214 41.846 42.059 0.001 0.000 0.908 149 L HN 0.099 nan 8.230 nan 0.000 0.437 150 L N -0.661 120.562 121.223 0.001 0.000 2.072 150 L HA -0.083 4.257 4.340 -0.000 0.000 0.205 150 L C 2.425 179.295 176.870 0.001 0.000 1.079 150 L CA 1.471 56.312 54.840 0.001 0.000 0.752 150 L CB -0.657 41.403 42.059 0.001 0.000 0.906 150 L HN 0.259 nan 8.230 nan 0.000 0.436 151 E N -0.176 120.025 120.200 0.001 0.000 2.160 151 E HA -0.231 4.119 4.350 -0.000 0.000 0.195 151 E C 2.328 178.928 176.600 0.001 0.000 0.991 151 E CA 1.142 57.542 56.400 0.001 0.000 0.810 151 E CB -0.445 29.255 29.700 0.000 0.000 0.742 151 E HN 0.512 nan 8.360 nan 0.000 0.466 152 L N 1.721 122.945 121.223 0.001 0.000 2.131 152 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 152 L C 2.154 179.024 176.870 0.001 0.000 1.092 152 L CA 1.594 56.434 54.840 0.001 0.000 0.759 152 L CB -0.597 41.462 42.059 0.001 0.000 0.903 152 L HN 0.162 nan 8.230 nan 0.000 0.435 153 D N 0.503 120.904 120.400 0.001 0.000 2.264 153 D HA -0.098 4.542 4.640 -0.000 0.000 0.208 153 D C 1.239 177.539 176.300 0.001 0.000 0.966 153 D CA 1.176 55.177 54.000 0.001 0.000 0.864 153 D CB -0.341 40.459 40.800 0.001 0.000 0.933 153 D HN 0.141 nan 8.370 nan 0.000 0.499 154 K N 0.000 120.400 120.400 0.001 0.000 2.780 154 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 154 K CA 0.000 56.287 56.287 0.001 0.000 0.838 154 K CB 0.000 32.500 32.500 0.001 0.000 1.064 154 K HN 0.000 nan 8.250 nan 0.000 0.543