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 3eyy_1_B DATA FIRST_RESID 3 DATA SEQUENCE STDWKSDLRQ RGYRLTPQRQ LVLEAVDTLE HATPDDILGE VRKTASGINI DATA SEQUENCE STVYRTLELL EELGLVSHAH LGHGAPTYHL ADRHHHIHLV CRDCTNVIEA DATA SEQUENCE DLSVAADFTA KLREQFGFDT DMKHFAIFGR CES VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.752 174.600 0.253 0.000 1.055 3 S CA 0.000 58.295 58.200 0.158 0.000 1.107 3 S CB 0.000 63.287 63.200 0.144 0.000 0.593 4 T N 1.172 115.844 114.554 0.196 0.000 3.235 4 T HA 0.260 4.559 4.350 -0.085 0.000 0.251 4 T C 0.485 175.230 174.700 0.075 0.000 1.060 4 T CA 0.329 62.554 62.100 0.209 0.000 0.949 4 T CB -0.212 68.729 68.868 0.122 0.000 1.020 4 T HN 0.517 nan 8.240 nan 0.000 0.564 5 D N -0.065 120.382 120.400 0.078 0.000 2.433 5 D HA 0.014 4.603 4.640 -0.085 0.000 0.211 5 D C 1.919 178.184 176.300 -0.057 0.000 1.114 5 D CA -0.425 53.554 54.000 -0.035 0.000 0.837 5 D CB -0.250 40.556 40.800 0.010 0.000 0.984 5 D HN 0.823 nan 8.370 nan 0.000 0.505 6 W N 2.488 123.806 121.300 0.029 0.000 2.305 6 W HA -0.234 4.375 4.660 -0.086 0.000 0.308 6 W C 1.530 178.071 176.519 0.037 0.000 1.226 6 W CA 0.691 58.056 57.345 0.033 0.000 1.253 6 W CB -0.837 28.641 29.460 0.031 0.000 1.146 6 W HN -0.059 nan 8.180 nan 0.000 0.507 7 K N 1.390 121.169 120.400 -1.035 0.000 2.057 7 K HA -0.175 4.094 4.320 -0.085 0.000 0.207 7 K C 2.768 179.181 176.600 -0.312 0.000 1.049 7 K CA 2.478 58.218 56.287 -0.911 0.000 0.931 7 K CB -0.493 31.257 32.500 -1.251 0.000 0.714 7 K HN 0.230 nan 8.250 nan 0.000 0.440 8 S N 1.258 116.808 115.700 -0.251 0.000 2.387 8 S HA -0.144 4.275 4.470 -0.085 0.000 0.226 8 S C 1.620 176.196 174.600 -0.040 0.000 1.026 8 S CA 1.582 59.709 58.200 -0.120 0.000 0.972 8 S CB -0.333 62.803 63.200 -0.106 0.000 0.814 8 S HN 0.254 nan 8.310 nan 0.000 0.477 9 D N 1.404 121.801 120.400 -0.004 0.000 2.117 9 D HA -0.068 4.522 4.640 -0.085 0.000 0.197 9 D C 1.872 178.230 176.300 0.098 0.000 0.987 9 D CA 0.748 54.781 54.000 0.055 0.000 0.829 9 D CB -0.309 40.545 40.800 0.090 0.000 0.961 9 D HN 0.472 nan 8.370 nan 0.000 0.460 10 L N 0.165 121.476 121.223 0.147 0.000 2.056 10 L HA -0.163 4.126 4.340 -0.085 0.000 0.207 10 L C 3.016 179.973 176.870 0.145 0.000 1.078 10 L CA 1.431 56.408 54.840 0.228 0.000 0.749 10 L CB -0.496 41.753 42.059 0.315 0.000 0.901 10 L HN 0.038 nan 8.230 nan 0.000 0.433 11 R N 0.256 120.796 120.500 0.067 0.000 2.081 11 R HA -0.149 4.140 4.340 -0.085 0.000 0.235 11 R C 2.139 178.428 176.300 -0.018 0.000 1.131 11 R CA 1.713 57.821 56.100 0.013 0.000 0.960 11 R CB -1.944 28.346 30.300 -0.018 0.000 0.856 11 R HN 0.555 nan 8.270 nan 0.000 0.436 12 Q N 0.739 120.535 119.800 -0.007 0.000 2.541 12 Q HA 0.046 4.335 4.340 -0.085 0.000 0.215 12 Q C 1.931 177.913 176.000 -0.029 0.000 0.977 12 Q CA 1.363 57.156 55.803 -0.017 0.000 0.934 12 Q CB -0.425 28.311 28.738 -0.005 0.000 0.988 12 Q HN 0.802 nan 8.270 nan 0.000 0.521 13 R N -2.135 118.338 120.500 -0.045 0.000 2.549 13 R HA 0.379 4.668 4.340 -0.085 0.000 0.344 13 R C 0.940 176.999 176.300 -0.402 0.000 0.979 13 R CA 0.280 56.309 56.100 -0.119 0.000 1.140 13 R CB 0.877 31.201 30.300 0.040 0.000 1.377 13 R HN 0.548 nan 8.270 nan 0.000 0.541 14 G N 0.868 109.492 108.800 -0.294 0.000 2.137 14 G HA2 -0.288 3.621 3.960 -0.085 0.000 0.237 14 G HA3 -0.288 3.621 3.960 -0.085 0.000 0.237 14 G C -0.588 174.074 174.900 -0.396 0.000 1.002 14 G CA 0.024 44.910 45.100 -0.357 0.000 0.702 14 G HN 0.213 nan 8.290 nan 0.000 0.515 15 Y N -0.181 120.144 120.300 0.042 0.000 2.446 15 Y HA 0.773 5.325 4.550 0.003 0.000 0.345 15 Y C 0.638 176.585 175.900 0.079 0.000 0.984 15 Y CA -1.350 56.785 58.100 0.058 0.000 1.058 15 Y CB 1.654 40.154 38.460 0.067 0.000 1.220 15 Y HN 0.456 nan 8.280 nan 0.000 0.455 16 R N 1.507 122.165 120.500 0.263 0.000 2.725 16 R HA 0.778 5.067 4.340 -0.085 0.000 0.277 16 R C -2.160 174.254 176.300 0.189 0.000 0.987 16 R CA -1.073 55.152 56.100 0.208 0.000 0.901 16 R CB 1.483 31.864 30.300 0.136 0.000 1.207 16 R HN 0.405 nan 8.270 nan 0.000 0.463 17 L N 2.464 123.821 121.223 0.223 0.000 2.275 17 L HA 0.331 4.620 4.340 -0.085 0.000 0.288 17 L C 0.489 177.425 176.870 0.109 0.000 1.046 17 L CA 0.019 54.940 54.840 0.136 0.000 0.805 17 L CB 1.652 43.766 42.059 0.093 0.000 1.193 17 L HN 0.925 nan 8.230 nan 0.000 0.426 18 T N 1.435 116.024 114.554 0.058 0.000 2.748 18 T HA 0.220 4.519 4.350 -0.085 0.000 0.304 18 T C -1.774 172.945 174.700 0.032 0.000 1.041 18 T CA -1.232 60.895 62.100 0.044 0.000 1.033 18 T CB 0.303 69.185 68.868 0.024 0.000 0.995 18 T HN 0.413 nan 8.240 nan 0.000 0.536 19 P HA -0.159 nan 4.420 nan 0.000 0.215 19 P C 1.834 179.130 177.300 -0.007 0.000 1.163 19 P CA 1.426 64.538 63.100 0.020 0.000 0.894 19 P CB -0.037 31.673 31.700 0.017 0.000 0.791 20 Q N -1.014 118.777 119.800 -0.016 0.000 2.170 20 Q HA -0.153 4.136 4.340 -0.085 0.000 0.203 20 Q C 2.273 178.238 176.000 -0.058 0.000 0.976 20 Q CA 1.130 56.912 55.803 -0.036 0.000 0.858 20 Q CB -0.308 28.410 28.738 -0.034 0.000 0.907 20 Q HN 0.337 nan 8.270 nan 0.000 0.433 21 R N 0.367 120.833 120.500 -0.056 0.000 2.093 21 R HA -0.070 4.219 4.340 -0.085 0.000 0.224 21 R C 2.182 178.399 176.300 -0.138 0.000 1.101 21 R CA 0.884 56.930 56.100 -0.090 0.000 0.979 21 R CB -0.025 30.233 30.300 -0.070 0.000 0.877 21 R HN 0.386 nan 8.270 nan 0.000 0.441 22 Q N 0.268 120.000 119.800 -0.113 0.000 2.119 22 Q HA -0.110 4.179 4.340 -0.085 0.000 0.201 22 Q C 2.001 177.919 176.000 -0.136 0.000 0.972 22 Q CA 0.842 56.546 55.803 -0.164 0.000 0.847 22 Q CB 0.004 28.721 28.738 -0.034 0.000 0.903 22 Q HN 0.146 nan 8.270 nan 0.000 0.433 23 L N 0.146 121.319 121.223 -0.083 0.000 2.042 23 L HA -0.158 4.131 4.340 -0.085 0.000 0.210 23 L C 2.294 179.109 176.870 -0.092 0.000 1.076 23 L CA 1.407 56.206 54.840 -0.069 0.000 0.749 23 L CB -1.087 40.942 42.059 -0.051 0.000 0.893 23 L HN 0.081 nan 8.230 nan 0.000 0.432 24 V N -0.701 119.145 119.914 -0.113 0.000 2.427 24 V HA -0.245 3.824 4.120 -0.085 0.000 0.248 24 V C 2.453 178.461 176.094 -0.143 0.000 1.051 24 V CA 1.212 63.435 62.300 -0.128 0.000 1.048 24 V CB -0.461 31.275 31.823 -0.145 0.000 0.666 24 V HN 0.343 nan 8.190 nan 0.000 0.456 25 L N 0.520 121.629 121.223 -0.191 0.000 2.046 25 L HA -0.167 4.122 4.340 -0.085 0.000 0.208 25 L C 2.450 179.216 176.870 -0.174 0.000 1.077 25 L CA 2.401 57.100 54.840 -0.235 0.000 0.747 25 L CB -0.667 41.138 42.059 -0.424 0.000 0.896 25 L HN 0.493 nan 8.230 nan 0.000 0.432 26 E N -0.547 119.564 120.200 -0.147 0.000 2.077 26 E HA -0.234 4.065 4.350 -0.085 0.000 0.193 26 E C 2.095 178.669 176.600 -0.044 0.000 0.989 26 E CA 1.214 57.568 56.400 -0.077 0.000 0.800 26 E CB -0.219 29.453 29.700 -0.047 0.000 0.746 26 E HN 0.579 nan 8.360 nan 0.000 0.452 27 A N 0.554 123.342 122.820 -0.052 0.000 1.908 27 A HA -0.154 4.115 4.320 -0.085 0.000 0.218 27 A C 2.436 180.014 177.584 -0.010 0.000 1.181 27 A CA 1.584 53.602 52.037 -0.032 0.000 0.627 27 A CB -0.763 18.208 19.000 -0.049 0.000 0.818 27 A HN 0.250 nan 8.150 nan 0.000 0.445 28 V N 0.621 120.524 119.914 -0.019 0.000 2.490 28 V HA -0.217 3.852 4.120 -0.085 0.000 0.250 28 V C 2.410 178.541 176.094 0.061 0.000 1.061 28 V CA 2.305 64.623 62.300 0.030 0.000 1.064 28 V CB -0.638 31.195 31.823 0.017 0.000 0.670 28 V HN 0.682 nan 8.190 nan 0.000 0.461 29 D N 0.015 120.433 120.400 0.029 0.000 2.084 29 D HA -0.145 4.444 4.640 -0.085 0.000 0.196 29 D C 2.182 178.516 176.300 0.055 0.000 0.985 29 D CA 2.075 56.104 54.000 0.048 0.000 0.826 29 D CB -0.138 40.672 40.800 0.018 0.000 0.978 29 D HN 0.390 nan 8.370 nan 0.000 0.456 30 T N 0.676 115.250 114.554 0.033 0.000 2.777 30 T HA -0.090 4.209 4.350 -0.085 0.000 0.266 30 T C 1.842 176.565 174.700 0.039 0.000 1.040 30 T CA 0.570 62.689 62.100 0.031 0.000 1.141 30 T CB -0.136 68.742 68.868 0.017 0.000 0.868 30 T HN 0.047 nan 8.240 nan 0.000 0.444 31 L N 1.318 122.567 121.223 0.042 0.000 2.093 31 L HA 0.201 4.490 4.340 -0.085 0.000 0.208 31 L C 1.267 178.174 176.870 0.061 0.000 1.085 31 L CA 1.564 56.433 54.840 0.048 0.000 0.755 31 L CB -1.677 40.410 42.059 0.046 0.000 0.904 31 L HN 0.631 nan 8.230 nan 0.000 0.435 32 E N -0.582 119.671 120.200 0.088 0.000 7.284 32 E HA -0.282 4.017 4.350 -0.085 0.000 0.335 32 E C 0.514 177.140 176.600 0.043 0.000 0.856 32 E CA 0.794 57.237 56.400 0.073 0.000 1.267 32 E CB -2.834 26.883 29.700 0.029 0.000 0.931 32 E HN 0.757 nan 8.360 nan 0.000 0.275 33 H N -2.470 116.575 119.070 -0.041 0.000 2.826 33 H HA -0.064 4.440 4.556 -0.086 0.000 0.306 33 H C 0.744 176.064 175.328 -0.013 0.000 1.235 33 H CA 0.391 56.387 56.048 -0.086 0.000 1.150 33 H CB -1.511 28.205 29.762 -0.077 0.000 1.409 33 H HN 1.952 nan 8.280 nan 0.000 0.420 34 A N 1.589 124.495 122.820 0.143 0.000 2.354 34 A HA 0.494 4.764 4.320 -0.085 0.000 0.269 34 A C 0.979 178.656 177.584 0.154 0.000 1.109 34 A CA 0.209 52.317 52.037 0.119 0.000 0.800 34 A CB 0.494 19.551 19.000 0.095 0.000 1.045 34 A HN 0.413 nan 8.150 nan 0.000 0.489 35 T N 0.199 114.819 114.554 0.110 0.000 2.934 35 T HA 0.494 4.793 4.350 -0.085 0.000 0.283 35 T C -2.110 172.634 174.700 0.074 0.000 1.005 35 T CA -1.716 60.462 62.100 0.130 0.000 1.041 35 T CB 1.135 70.047 68.868 0.074 0.000 1.042 35 T HN 0.268 nan 8.240 nan 0.000 0.505 36 P HA -0.112 nan 4.420 nan 0.000 0.216 36 P C 0.959 178.151 177.300 -0.181 0.000 1.150 36 P CA 1.171 64.178 63.100 -0.155 0.000 0.843 36 P CB 0.029 31.605 31.700 -0.206 0.000 0.787 37 D N -1.404 118.936 120.400 -0.100 0.000 2.149 37 D HA -0.140 4.450 4.640 -0.085 0.000 0.201 37 D C 1.535 177.799 176.300 -0.060 0.000 0.972 37 D CA 0.968 54.914 54.000 -0.090 0.000 0.835 37 D CB -0.363 40.411 40.800 -0.043 0.000 0.966 37 D HN -0.004 nan 8.370 nan 0.000 0.476 38 D N 0.192 120.575 120.400 -0.029 0.000 2.117 38 D HA -0.132 4.457 4.640 -0.085 0.000 0.197 38 D C 2.155 178.435 176.300 -0.034 0.000 0.987 38 D CA 0.547 54.538 54.000 -0.014 0.000 0.829 38 D CB -0.090 40.720 40.800 0.016 0.000 0.961 38 D HN 0.285 nan 8.370 nan 0.000 0.460 39 I N 0.945 121.484 120.570 -0.053 0.000 2.208 39 I HA -0.214 3.905 4.170 -0.085 0.000 0.245 39 I C 2.523 178.584 176.117 -0.093 0.000 1.097 39 I CA 0.608 61.862 61.300 -0.077 0.000 1.363 39 I CB -0.998 36.929 38.000 -0.122 0.000 1.051 39 I HN 0.055 nan 8.210 nan 0.000 0.413 40 L N 1.584 122.737 121.223 -0.117 0.000 2.012 40 L HA -0.116 4.173 4.340 -0.085 0.000 0.210 40 L C 2.452 179.277 176.870 -0.075 0.000 1.073 40 L CA 2.370 57.141 54.840 -0.115 0.000 0.748 40 L CB -1.322 40.657 42.059 -0.134 0.000 0.891 40 L HN 0.221 nan 8.230 nan 0.000 0.431 41 G N -1.362 107.403 108.800 -0.059 0.000 2.421 41 G HA2 -0.348 3.561 3.960 -0.085 0.000 0.216 41 G HA3 -0.348 3.561 3.960 -0.085 0.000 0.216 41 G C 1.490 176.370 174.900 -0.034 0.000 1.171 41 G CA 0.922 45.998 45.100 -0.039 0.000 0.775 41 G HN 0.476 nan 8.290 nan 0.000 0.543 42 E N 0.194 120.373 120.200 -0.034 0.000 2.051 42 E HA -0.082 4.217 4.350 -0.085 0.000 0.192 42 E C 2.602 179.182 176.600 -0.033 0.000 0.991 42 E CA 1.006 57.390 56.400 -0.027 0.000 0.799 42 E CB -0.434 29.251 29.700 -0.024 0.000 0.748 42 E HN 0.184 nan 8.360 nan 0.000 0.449 43 V N 0.740 120.626 119.914 -0.047 0.000 2.515 43 V HA -0.181 3.888 4.120 -0.085 0.000 0.250 43 V C 2.305 178.375 176.094 -0.040 0.000 1.058 43 V CA 1.904 64.174 62.300 -0.049 0.000 1.064 43 V CB -0.488 31.295 31.823 -0.067 0.000 0.675 43 V HN 0.232 nan 8.190 nan 0.000 0.461 44 R N 0.097 120.573 120.500 -0.040 0.000 2.193 44 R HA -0.128 4.161 4.340 -0.085 0.000 0.229 44 R C 2.162 178.448 176.300 -0.023 0.000 1.110 44 R CA 0.955 57.035 56.100 -0.033 0.000 0.988 44 R CB -0.223 30.058 30.300 -0.033 0.000 0.871 44 R HN 0.518 nan 8.270 nan 0.000 0.458 45 K N -0.798 119.590 120.400 -0.021 0.000 2.442 45 K HA -0.055 4.214 4.320 -0.085 0.000 0.198 45 K C 1.117 177.710 176.600 -0.012 0.000 1.044 45 K CA 1.232 57.511 56.287 -0.014 0.000 0.948 45 K CB 0.289 32.783 32.500 -0.011 0.000 0.762 45 K HN 0.151 nan 8.250 nan 0.000 0.472 46 T N -0.836 113.709 114.554 -0.015 0.000 3.075 46 T HA 0.183 4.482 4.350 -0.085 0.000 0.251 46 T C 0.232 174.924 174.700 -0.013 0.000 0.979 46 T CA 0.011 62.104 62.100 -0.011 0.000 1.033 46 T CB 0.750 69.611 68.868 -0.011 0.000 1.104 46 T HN 0.088 nan 8.240 nan 0.000 0.473 47 A N 1.860 124.668 122.820 -0.019 0.000 2.664 47 A HA 0.614 4.883 4.320 -0.085 0.000 0.338 47 A C 1.194 178.764 177.584 -0.024 0.000 1.280 47 A CA -0.559 51.466 52.037 -0.020 0.000 0.809 47 A CB 0.272 19.257 19.000 -0.024 0.000 1.114 47 A HN 0.256 nan 8.150 nan 0.000 0.479 48 S N 1.302 116.990 115.700 -0.019 0.000 2.399 48 S HA -0.101 4.318 4.470 -0.085 0.000 0.231 48 S C 1.653 176.240 174.600 -0.023 0.000 1.022 48 S CA 1.337 59.525 58.200 -0.020 0.000 0.983 48 S CB -0.217 62.973 63.200 -0.015 0.000 0.803 48 S HN 1.023 nan 8.310 nan 0.000 0.480 49 G N 0.782 109.570 108.800 -0.020 0.000 2.990 49 G HA2 0.239 4.148 3.960 -0.085 0.000 0.206 49 G HA3 0.239 4.148 3.960 -0.085 0.000 0.206 49 G C 0.225 175.110 174.900 -0.026 0.000 1.169 49 G CA -0.309 44.779 45.100 -0.020 0.000 0.819 49 G HN 0.539 nan 8.290 nan 0.000 0.517 50 I N 1.204 121.754 120.570 -0.034 0.000 2.440 50 I HA 0.276 4.395 4.170 -0.085 0.000 0.294 50 I C -0.290 175.795 176.117 -0.053 0.000 0.995 50 I CA -1.080 60.193 61.300 -0.044 0.000 1.306 50 I CB 1.057 39.024 38.000 -0.054 0.000 1.407 50 I HN 0.226 nan 8.210 nan 0.000 0.501 51 N N 6.630 125.297 118.700 -0.056 0.000 2.483 51 N HA 0.203 4.892 4.740 -0.085 0.000 0.285 51 N C 0.666 176.115 175.510 -0.101 0.000 1.210 51 N CA -0.796 52.216 53.050 -0.063 0.000 0.931 51 N CB 2.308 40.772 38.487 -0.039 0.000 1.220 51 N HN 0.712 nan 8.380 nan 0.000 0.542 52 I N 0.697 121.191 120.570 -0.126 0.000 2.493 52 I HA -0.267 3.852 4.170 -0.085 0.000 0.254 52 I C 2.270 178.241 176.117 -0.244 0.000 1.160 52 I CA 1.144 62.294 61.300 -0.251 0.000 1.445 52 I CB -0.060 37.770 38.000 -0.283 0.000 1.086 52 I HN 0.726 nan 8.210 nan 0.000 0.433 53 S N -0.744 114.930 115.700 -0.042 0.000 2.383 53 S HA -0.177 4.242 4.470 -0.085 0.000 0.227 53 S C 1.856 176.472 174.600 0.026 0.000 1.026 53 S CA 1.692 59.945 58.200 0.088 0.000 0.981 53 S CB -0.922 62.324 63.200 0.076 0.000 0.818 53 S HN 0.429 nan 8.310 nan 0.000 0.472 54 T N 2.097 116.629 114.554 -0.037 0.000 2.821 54 T HA 0.034 4.333 4.350 -0.085 0.000 0.267 54 T C 1.844 176.492 174.700 -0.086 0.000 1.046 54 T CA 1.270 63.341 62.100 -0.048 0.000 1.139 54 T CB -0.453 68.383 68.868 -0.054 0.000 0.871 54 T HN 0.298 nan 8.240 nan 0.000 0.454 55 V N 0.254 120.073 119.914 -0.157 0.000 2.427 55 V HA -0.125 3.944 4.120 -0.085 0.000 0.248 55 V C 2.099 178.066 176.094 -0.213 0.000 1.051 55 V CA 1.356 63.521 62.300 -0.225 0.000 1.048 55 V CB -0.717 30.915 31.823 -0.318 0.000 0.666 55 V HN 0.438 nan 8.190 nan 0.000 0.456 56 Y N 0.863 121.085 120.300 -0.130 0.000 2.181 56 Y HA -0.135 4.357 4.550 -0.096 0.000 0.288 56 Y C 2.693 178.514 175.900 -0.132 0.000 1.146 56 Y CA 1.293 59.309 58.100 -0.140 0.000 1.164 56 Y CB -0.526 37.880 38.460 -0.090 0.000 0.982 56 Y HN 0.150 nan 8.280 nan 0.000 0.515 57 R N -1.056 119.483 120.500 0.066 0.000 2.075 57 R HA -0.104 4.185 4.340 -0.085 0.000 0.232 57 R C 2.130 178.404 176.300 -0.044 0.000 1.126 57 R CA 1.769 57.872 56.100 0.005 0.000 0.963 57 R CB -0.770 29.531 30.300 0.001 0.000 0.858 57 R HN 0.240 nan 8.270 nan 0.000 0.435 58 T N 1.870 116.381 114.554 -0.072 0.000 2.746 58 T HA -0.081 4.218 4.350 -0.085 0.000 0.267 58 T C 1.913 176.536 174.700 -0.128 0.000 1.039 58 T CA 1.040 63.080 62.100 -0.100 0.000 1.142 58 T CB -0.134 68.665 68.868 -0.115 0.000 0.866 58 T HN 0.127 nan 8.240 nan 0.000 0.444 59 L N 0.438 121.558 121.223 -0.171 0.000 2.046 59 L HA -0.090 4.199 4.340 -0.085 0.000 0.208 59 L C 2.709 179.508 176.870 -0.118 0.000 1.077 59 L CA 1.376 56.074 54.840 -0.237 0.000 0.747 59 L CB -0.532 41.219 42.059 -0.512 0.000 0.896 59 L HN 0.273 nan 8.230 nan 0.000 0.432 60 E N 0.145 120.302 120.200 -0.072 0.000 2.058 60 E HA -0.271 4.029 4.350 -0.085 0.000 0.194 60 E C 2.057 178.636 176.600 -0.035 0.000 0.997 60 E CA 1.360 57.745 56.400 -0.025 0.000 0.801 60 E CB -0.169 29.520 29.700 -0.018 0.000 0.746 60 E HN 0.245 nan 8.360 nan 0.000 0.450 61 L N 0.743 121.930 121.223 -0.060 0.000 1.989 61 L HA -0.193 4.096 4.340 -0.085 0.000 0.211 61 L C 2.033 178.847 176.870 -0.093 0.000 1.071 61 L CA 1.659 56.449 54.840 -0.083 0.000 0.749 61 L CB -0.358 41.642 42.059 -0.097 0.000 0.890 61 L HN 0.154 nan 8.230 nan 0.000 0.431 62 L N -0.565 120.603 121.223 -0.093 0.000 2.079 62 L HA -0.239 4.050 4.340 -0.085 0.000 0.210 62 L C 2.590 179.433 176.870 -0.045 0.000 1.081 62 L CA 1.756 56.544 54.840 -0.087 0.000 0.752 62 L CB -0.665 41.328 42.059 -0.109 0.000 0.896 62 L HN 0.487 nan 8.230 nan 0.000 0.433 63 E N 0.434 120.625 120.200 -0.014 0.000 2.047 63 E HA -0.280 4.019 4.350 -0.085 0.000 0.191 63 E C 2.057 178.665 176.600 0.014 0.000 0.987 63 E CA 1.204 57.623 56.400 0.031 0.000 0.799 63 E CB 0.122 29.882 29.700 0.100 0.000 0.752 63 E HN 0.328 nan 8.360 nan 0.000 0.449 64 E N 0.136 120.333 120.200 -0.005 0.000 2.153 64 E HA -0.168 4.131 4.350 -0.085 0.000 0.194 64 E C 1.707 178.289 176.600 -0.029 0.000 0.988 64 E CA 0.703 57.095 56.400 -0.014 0.000 0.811 64 E CB -0.167 29.514 29.700 -0.031 0.000 0.746 64 E HN 0.247 nan 8.360 nan 0.000 0.466 65 L N -0.799 120.390 121.223 -0.057 0.000 2.395 65 L HA 0.228 4.517 4.340 -0.085 0.000 0.218 65 L C 1.732 178.604 176.870 0.003 0.000 1.130 65 L CA 1.570 56.374 54.840 -0.061 0.000 0.826 65 L CB -0.315 41.675 42.059 -0.115 0.000 0.941 65 L HN 0.435 nan 8.230 nan 0.000 0.451 66 G N -1.701 107.104 108.800 0.008 0.000 2.176 66 G HA2 -0.279 3.630 3.960 -0.085 0.000 0.232 66 G HA3 -0.279 3.630 3.960 -0.085 0.000 0.232 66 G C 1.114 176.035 174.900 0.034 0.000 0.986 66 G CA 0.464 45.581 45.100 0.028 0.000 0.643 66 G HN 0.345 nan 8.290 nan 0.000 0.522 67 L N -0.341 120.894 121.223 0.020 0.000 2.240 67 L HA 0.296 4.585 4.340 -0.085 0.000 0.211 67 L C 1.106 177.975 176.870 -0.002 0.000 1.106 67 L CA 0.753 55.603 54.840 0.016 0.000 0.793 67 L CB -0.040 42.004 42.059 -0.025 0.000 0.927 67 L HN 0.184 nan 8.230 nan 0.000 0.446 68 V N -1.350 118.558 119.914 -0.011 0.000 2.864 68 V HA 0.494 4.563 4.120 -0.085 0.000 0.314 68 V C -0.394 175.682 176.094 -0.029 0.000 1.073 68 V CA -0.464 61.826 62.300 -0.017 0.000 0.956 68 V CB 2.208 34.029 31.823 -0.003 0.000 1.023 68 V HN 0.032 nan 8.190 nan 0.000 0.435 69 S N 1.322 116.921 115.700 -0.169 0.000 2.588 69 S HA 0.642 5.061 4.470 -0.085 0.000 0.275 69 S C -1.385 172.912 174.600 -0.504 0.000 1.130 69 S CA -0.679 57.373 58.200 -0.247 0.000 0.855 69 S CB 1.716 64.788 63.200 -0.214 0.000 1.116 69 S HN 1.009 nan 8.310 nan 0.000 0.472 70 H N -0.531 118.299 119.070 -0.401 0.000 2.771 70 H HA 0.908 5.412 4.556 -0.087 0.000 0.367 70 H C -1.064 174.029 175.328 -0.391 0.000 1.172 70 H CA -1.121 54.560 56.048 -0.613 0.000 1.186 70 H CB 1.670 30.895 29.762 -0.895 0.000 1.790 70 H HN 0.752 nan 8.280 nan 0.000 0.556 71 A N 1.872 124.411 122.820 -0.469 0.000 2.594 71 A HA 0.383 4.652 4.320 -0.085 0.000 0.295 71 A C -1.441 175.804 177.584 -0.565 0.000 1.071 71 A CA -0.825 50.907 52.037 -0.508 0.000 0.685 71 A CB 1.478 20.335 19.000 -0.239 0.000 1.285 71 A HN 0.862 nan 8.150 nan 0.000 0.405 72 H N 1.267 120.113 119.070 -0.374 0.000 2.467 72 H HA 0.637 5.143 4.556 -0.084 0.000 0.331 72 H C -0.259 174.970 175.328 -0.166 0.000 1.120 72 H CA -0.076 55.876 56.048 -0.160 0.000 1.270 72 H CB 1.575 31.403 29.762 0.111 0.000 1.466 72 H HN 0.533 nan 8.280 nan 0.000 0.504 73 L N 0.505 121.688 121.223 -0.067 0.000 2.808 73 L HA 0.418 4.707 4.340 -0.085 0.000 0.222 73 L C 1.136 177.989 176.870 -0.028 0.000 2.023 73 L CA -1.032 53.743 54.840 -0.109 0.000 2.647 73 L CB 0.104 42.039 42.059 -0.207 0.000 2.689 73 L HN 0.633 nan 8.230 nan 0.000 0.616 74 G N -1.140 107.633 108.800 -0.045 0.000 2.353 74 G HA2 0.131 4.040 3.960 -0.085 0.000 0.239 74 G HA3 0.131 4.040 3.960 -0.085 0.000 0.239 74 G C 0.061 174.892 174.900 -0.116 0.000 1.295 74 G CA 0.187 45.205 45.100 -0.136 0.000 0.884 74 G HN 0.758 nan 8.290 nan 0.000 0.537 75 H N 0.531 119.554 119.070 -0.079 0.000 3.179 75 H HA -0.261 4.244 4.556 -0.086 0.000 0.250 75 H C 1.945 177.251 175.328 -0.037 0.000 1.142 75 H CA 1.772 57.770 56.048 -0.083 0.000 1.165 75 H CB -1.399 28.330 29.762 -0.055 0.000 1.253 75 H HN 1.975 nan 8.280 nan 0.000 0.325 76 G N -0.613 108.213 108.800 0.043 0.000 2.143 76 G HA2 -0.141 3.768 3.960 -0.085 0.000 0.248 76 G HA3 -0.141 3.768 3.960 -0.085 0.000 0.248 76 G C 0.491 175.551 174.900 0.266 0.000 0.991 76 G CA 0.677 45.857 45.100 0.135 0.000 0.689 76 G HN 1.236 nan 8.290 nan 0.000 0.522 77 A N 1.159 124.070 122.820 0.152 0.000 2.454 77 A HA 0.650 4.919 4.320 -0.085 0.000 0.260 77 A C -1.164 176.389 177.584 -0.052 0.000 1.106 77 A CA -0.714 51.375 52.037 0.086 0.000 0.780 77 A CB 0.524 19.563 19.000 0.066 0.000 1.044 77 A HN 0.285 nan 8.150 nan 0.000 0.498 78 P HA 0.267 nan 4.420 nan 0.000 0.280 78 P C -0.326 176.728 177.300 -0.410 0.000 1.244 78 P CA 0.131 62.904 63.100 -0.545 0.000 0.784 78 P CB 1.218 32.513 31.700 -0.674 0.000 0.913 79 T N 0.522 114.774 114.554 -0.503 0.000 2.893 79 T HA 0.571 4.870 4.350 -0.085 0.000 0.291 79 T C -0.785 173.629 174.700 -0.476 0.000 1.028 79 T CA -0.630 61.281 62.100 -0.315 0.000 0.995 79 T CB 0.715 69.458 68.868 -0.208 0.000 1.051 79 T HN 0.196 nan 8.240 nan 0.000 0.470 80 Y N 2.325 122.603 120.300 -0.035 0.000 2.387 80 Y HA 0.616 5.120 4.550 -0.077 0.000 0.330 80 Y C 1.043 176.938 175.900 -0.007 0.000 1.133 80 Y CA -0.625 57.430 58.100 -0.075 0.000 1.152 80 Y CB 1.376 39.789 38.460 -0.078 0.000 1.215 80 Y HN 0.884 nan 8.280 nan 0.000 0.466 81 H N 0.477 119.616 119.070 0.114 0.000 2.990 81 H HA 0.474 4.983 4.556 -0.079 0.000 0.343 81 H C -1.530 173.875 175.328 0.128 0.000 1.270 81 H CA -1.255 54.868 56.048 0.125 0.000 1.118 81 H CB 0.816 30.654 29.762 0.126 0.000 1.861 81 H HN 0.586 nan 8.280 nan 0.000 0.544 82 L N 1.313 122.683 121.223 0.246 0.000 2.456 82 L HA 0.179 4.468 4.340 -0.085 0.000 0.272 82 L C 1.812 178.807 176.870 0.208 0.000 1.189 82 L CA 0.131 55.059 54.840 0.147 0.000 0.846 82 L CB 0.683 42.821 42.059 0.132 0.000 1.111 82 L HN 0.899 nan 8.230 nan 0.000 0.475 83 A N 2.246 125.131 122.820 0.108 0.000 1.997 83 A HA -0.263 4.006 4.320 -0.085 0.000 0.221 83 A C 1.952 179.625 177.584 0.150 0.000 1.172 83 A CA 2.319 54.425 52.037 0.114 0.000 0.645 83 A CB -1.154 17.887 19.000 0.068 0.000 0.813 83 A HN 0.960 nan 8.150 nan 0.000 0.454 84 D N -1.529 118.952 120.400 0.135 0.000 2.323 84 D HA 0.351 4.940 4.640 -0.085 0.000 0.209 84 D C 1.350 177.712 176.300 0.102 0.000 0.973 84 D CA 1.562 55.626 54.000 0.107 0.000 0.874 84 D CB -0.467 40.386 40.800 0.089 0.000 0.930 84 D HN 0.924 nan 8.370 nan 0.000 0.521 85 R N -1.071 119.518 120.500 0.148 0.000 2.705 85 R HA 0.561 4.850 4.340 -0.085 0.000 0.246 85 R C 0.740 177.070 176.300 0.049 0.000 1.142 85 R CA 0.107 56.252 56.100 0.075 0.000 1.114 85 R CB -0.466 29.872 30.300 0.063 0.000 1.256 85 R HN 0.560 nan 8.270 nan 0.000 0.536 86 H N -2.029 117.002 119.070 -0.066 0.000 2.692 86 H HA -0.199 4.305 4.556 -0.086 0.000 0.316 86 H C 0.124 175.161 175.328 -0.484 0.000 1.176 86 H CA 1.352 57.220 56.048 -0.301 0.000 1.142 86 H CB -2.289 27.135 29.762 -0.564 0.000 1.475 86 H HN 1.039 nan 8.280 nan 0.000 0.423 87 H N 0.805 119.815 119.070 -0.100 0.000 2.882 87 H HA 0.456 4.961 4.556 -0.085 0.000 0.258 87 H C 0.831 176.150 175.328 -0.015 0.000 1.579 87 H CA 0.334 56.341 56.048 -0.069 0.000 1.340 87 H CB -0.147 29.623 29.762 0.012 0.000 1.645 87 H HN 0.756 nan 8.280 nan 0.000 0.541 88 H N -0.916 118.116 119.070 -0.063 0.000 2.863 88 H HA 0.420 4.926 4.556 -0.084 0.000 0.274 88 H C -1.615 173.609 175.328 -0.173 0.000 1.457 88 H CA -1.031 54.952 56.048 -0.107 0.000 1.151 88 H CB 0.915 30.596 29.762 -0.135 0.000 1.844 88 H HN 0.365 nan 8.280 nan 0.000 0.562 89 I N 1.795 122.399 120.570 0.057 0.000 2.359 89 I HA 0.211 4.330 4.170 -0.085 0.000 0.294 89 I C -0.534 175.562 176.117 -0.034 0.000 0.987 89 I CA -0.520 60.785 61.300 0.008 0.000 1.225 89 I CB 1.060 39.097 38.000 0.061 0.000 1.366 89 I HN 0.380 nan 8.210 nan 0.000 0.466 90 H N 5.880 125.038 119.070 0.146 0.000 2.473 90 H HA 0.503 5.008 4.556 -0.085 0.000 0.327 90 H C -1.000 174.376 175.328 0.079 0.000 1.105 90 H CA -0.589 55.533 56.048 0.123 0.000 1.280 90 H CB 1.184 30.975 29.762 0.048 0.000 1.450 90 H HN 0.260 nan 8.280 nan 0.000 0.492 91 L N 3.795 125.115 121.223 0.163 0.000 2.316 91 L HA 0.261 4.550 4.340 -0.085 0.000 0.280 91 L C -0.697 176.218 176.870 0.075 0.000 1.006 91 L CA -0.452 54.440 54.840 0.086 0.000 0.836 91 L CB 1.401 43.478 42.059 0.029 0.000 1.221 91 L HN 0.452 nan 8.230 nan 0.000 0.418 92 V N 2.544 122.510 119.914 0.086 0.000 2.406 92 V HA 0.224 4.293 4.120 -0.085 0.000 0.272 92 V C 0.242 176.303 176.094 -0.055 0.000 1.043 92 V CA -0.556 61.801 62.300 0.096 0.000 0.915 92 V CB 1.186 33.145 31.823 0.226 0.000 0.988 92 V HN 0.785 nan 8.190 nan 0.000 0.466 93 C N 4.799 124.060 119.300 -0.065 0.000 2.593 93 C HA 0.384 4.793 4.460 -0.085 0.000 0.409 93 C C 1.901 176.769 174.990 -0.203 0.000 1.304 93 C CA -0.186 58.726 59.018 -0.177 0.000 2.007 93 C CB 0.422 28.116 27.740 -0.076 0.000 2.614 93 C HN 1.035 nan 8.230 nan 0.000 0.585 94 R N 0.601 120.831 120.500 -0.450 0.000 2.362 94 R HA 0.343 4.632 4.340 -0.085 0.000 0.204 94 R C 0.793 177.109 176.300 0.026 0.000 1.088 94 R CA 1.949 57.889 56.100 -0.267 0.000 1.121 94 R CB -1.579 28.491 30.300 -0.384 0.000 0.954 94 R HN 1.070 nan 8.270 nan 0.000 0.478 95 D N -2.873 117.538 120.400 0.018 0.000 1.825 95 D HA 0.068 4.657 4.640 -0.085 0.000 0.468 95 D C 0.638 176.961 176.300 0.039 0.000 1.150 95 D CA 0.341 54.367 54.000 0.043 0.000 1.197 95 D CB -0.777 40.033 40.800 0.017 0.000 2.044 95 D HN 0.535 nan 8.370 nan 0.000 0.452 96 C N 2.477 121.787 119.300 0.016 0.000 2.648 96 C HA 0.616 5.025 4.460 -0.085 0.000 0.419 96 C C 1.789 176.802 174.990 0.039 0.000 1.352 96 C CA 1.302 60.333 59.018 0.022 0.000 1.816 96 C CB -0.404 27.340 27.740 0.007 0.000 2.598 96 C HN 0.772 nan 8.230 nan 0.000 0.598 97 T N 3.963 118.545 114.554 0.045 0.000 4.320 97 T HA 0.428 4.727 4.350 -0.085 0.000 0.221 97 T C 0.261 174.995 174.700 0.057 0.000 0.896 97 T CA 0.765 62.899 62.100 0.057 0.000 0.928 97 T CB -1.059 67.841 68.868 0.055 0.000 1.369 97 T HN 1.201 nan 8.240 nan 0.000 0.836 98 N N 0.187 118.920 118.700 0.056 0.000 2.324 98 N HA 0.650 5.339 4.740 -0.085 0.000 0.285 98 N C -1.062 174.491 175.510 0.071 0.000 1.076 98 N CA -0.596 52.491 53.050 0.062 0.000 0.864 98 N CB 1.837 40.350 38.487 0.044 0.000 1.632 98 N HN 0.200 nan 8.380 nan 0.000 0.478 99 V N 2.257 122.235 119.914 0.107 0.000 2.398 99 V HA 0.555 4.624 4.120 -0.085 0.000 0.286 99 V C 0.302 176.479 176.094 0.137 0.000 1.026 99 V CA -0.720 61.661 62.300 0.135 0.000 0.868 99 V CB 1.195 33.134 31.823 0.192 0.000 0.982 99 V HN 0.858 nan 8.190 nan 0.000 0.443 100 I N 4.096 124.725 120.570 0.098 0.000 2.331 100 I HA 0.481 4.600 4.170 -0.085 0.000 0.292 100 I C 0.103 176.250 176.117 0.050 0.000 0.998 100 I CA -0.210 61.123 61.300 0.055 0.000 1.267 100 I CB 1.041 39.050 38.000 0.015 0.000 1.386 100 I HN 0.701 nan 8.210 nan 0.000 0.476 101 E N 6.824 127.014 120.200 -0.016 0.000 2.227 101 E HA 0.617 4.916 4.350 -0.085 0.000 0.282 101 E C -0.782 175.707 176.600 -0.185 0.000 1.015 101 E CA -0.697 55.606 56.400 -0.161 0.000 0.823 101 E CB 1.631 31.043 29.700 -0.481 0.000 1.081 101 E HN 0.694 nan 8.360 nan 0.000 0.396 102 A N 3.317 126.064 122.820 -0.123 0.000 2.374 102 A HA 0.195 4.464 4.320 -0.085 0.000 0.305 102 A C -0.645 176.922 177.584 -0.029 0.000 1.053 102 A CA -0.862 51.131 52.037 -0.072 0.000 0.726 102 A CB 1.124 20.107 19.000 -0.028 0.000 1.229 102 A HN 0.677 nan 8.150 nan 0.000 0.431 103 D N 2.549 122.928 120.400 -0.035 0.000 2.586 103 D HA -0.034 4.555 4.640 -0.085 0.000 0.234 103 D C 1.400 177.718 176.300 0.031 0.000 1.132 103 D CA 0.231 54.233 54.000 0.003 0.000 0.860 103 D CB 0.626 41.421 40.800 -0.008 0.000 1.159 103 D HN 0.573 nan 8.370 nan 0.000 0.490 104 L N 2.103 123.357 121.223 0.053 0.000 2.456 104 L HA -0.103 4.186 4.340 -0.085 0.000 0.224 104 L C 2.109 179.012 176.870 0.055 0.000 1.148 104 L CA 0.765 55.641 54.840 0.059 0.000 0.825 104 L CB -0.804 41.291 42.059 0.060 0.000 0.937 104 L HN 0.267 nan 8.230 nan 0.000 0.450 105 S N 0.189 115.914 115.700 0.041 0.000 2.423 105 S HA -0.085 4.334 4.470 -0.085 0.000 0.231 105 S C 1.582 176.209 174.600 0.045 0.000 1.014 105 S CA 0.880 59.104 58.200 0.039 0.000 0.965 105 S CB -0.971 62.245 63.200 0.027 0.000 0.785 105 S HN 0.290 nan 8.310 nan 0.000 0.495 106 V N 1.436 121.373 119.914 0.037 0.000 3.519 106 V HA 0.272 4.341 4.120 -0.085 0.000 0.272 106 V C 1.486 177.611 176.094 0.052 0.000 1.238 106 V CA 1.024 63.343 62.300 0.032 0.000 1.194 106 V CB -1.448 30.384 31.823 0.014 0.000 0.923 106 V HN 0.738 nan 8.190 nan 0.000 0.517 107 A N -1.248 121.623 122.820 0.084 0.000 2.504 107 A HA 0.699 4.968 4.320 -0.085 0.000 0.263 107 A C 1.604 179.288 177.584 0.165 0.000 0.885 107 A CA 0.522 52.648 52.037 0.149 0.000 1.086 107 A CB 0.037 19.141 19.000 0.173 0.000 1.203 107 A HN 0.380 nan 8.150 nan 0.000 0.496 108 A N 0.704 123.588 122.820 0.108 0.000 1.883 108 A HA -0.162 4.107 4.320 -0.085 0.000 0.217 108 A C 1.595 179.234 177.584 0.092 0.000 1.186 108 A CA 2.397 54.484 52.037 0.084 0.000 0.624 108 A CB -0.487 18.547 19.000 0.057 0.000 0.822 108 A HN 0.466 nan 8.150 nan 0.000 0.444 109 D N -1.491 118.975 120.400 0.109 0.000 2.084 109 D HA -0.080 4.509 4.640 -0.085 0.000 0.196 109 D C 1.599 177.985 176.300 0.143 0.000 0.985 109 D CA 1.349 55.414 54.000 0.108 0.000 0.826 109 D CB -0.320 40.544 40.800 0.107 0.000 0.978 109 D HN 0.375 nan 8.370 nan 0.000 0.456 110 F N 1.714 121.697 119.950 0.055 0.000 2.043 110 F HA -0.311 4.164 4.527 -0.086 0.000 0.297 110 F C 2.511 178.367 175.800 0.093 0.000 1.118 110 F CA 2.271 60.315 58.000 0.073 0.000 1.202 110 F CB -1.119 37.922 39.000 0.069 0.000 0.965 110 F HN 0.060 nan 8.300 nan 0.000 0.482 111 T N -1.155 113.400 114.554 0.002 0.000 2.720 111 T HA -0.205 4.094 4.350 -0.085 0.000 0.268 111 T C 2.126 176.777 174.700 -0.081 0.000 1.037 111 T CA 1.503 63.555 62.100 -0.081 0.000 1.144 111 T CB -1.340 67.548 68.868 0.032 0.000 0.864 111 T HN 0.349 nan 8.240 nan 0.000 0.444 112 A N 2.346 125.151 122.820 -0.026 0.000 1.877 112 A HA 0.114 4.383 4.320 -0.085 0.000 0.216 112 A C 2.808 180.376 177.584 -0.025 0.000 1.186 112 A CA 2.830 54.859 52.037 -0.013 0.000 0.620 112 A CB -1.494 17.512 19.000 0.011 0.000 0.822 112 A HN 0.779 nan 8.150 nan 0.000 0.443 113 K N -0.878 119.498 120.400 -0.040 0.000 2.113 113 K HA 0.055 4.324 4.320 -0.085 0.000 0.208 113 K C 2.334 178.921 176.600 -0.021 0.000 1.047 113 K CA 2.438 58.707 56.287 -0.031 0.000 0.928 113 K CB -2.030 30.468 32.500 -0.005 0.000 0.716 113 K HN 1.148 nan 8.250 nan 0.000 0.446 114 L N 0.188 121.365 121.223 -0.075 0.000 2.044 114 L HA 0.184 4.473 4.340 -0.085 0.000 0.205 114 L C 3.049 180.026 176.870 0.178 0.000 1.075 114 L CA 2.660 57.563 54.840 0.105 0.000 0.747 114 L CB -2.200 39.837 42.059 -0.036 0.000 0.903 114 L HN 0.751 nan 8.230 nan 0.000 0.435 115 R N 0.137 120.677 120.500 0.068 0.000 2.170 115 R HA -0.043 4.246 4.340 -0.085 0.000 0.242 115 R C 2.169 178.499 176.300 0.051 0.000 1.145 115 R CA 3.173 59.307 56.100 0.056 0.000 0.984 115 R CB -1.713 28.590 30.300 0.005 0.000 0.869 115 R HN 0.981 nan 8.270 nan 0.000 0.455 116 E N -1.460 118.753 120.200 0.021 0.000 2.048 116 E HA 0.094 4.393 4.350 -0.085 0.000 0.193 116 E C 2.480 179.028 176.600 -0.086 0.000 0.956 116 E CA 1.221 57.607 56.400 -0.023 0.000 0.846 116 E CB -1.306 28.372 29.700 -0.037 0.000 0.827 116 E HN 0.768 nan 8.360 nan 0.000 0.466 117 Q N -0.869 118.821 119.800 -0.184 0.000 2.376 117 Q HA 0.040 4.329 4.340 -0.085 0.000 0.211 117 Q C 1.694 177.205 176.000 -0.815 0.000 0.986 117 Q CA 1.998 57.494 55.803 -0.512 0.000 0.886 117 Q CB -0.799 27.533 28.738 -0.676 0.000 0.927 117 Q HN 0.730 nan 8.270 nan 0.000 0.457 118 F N -2.887 117.070 119.950 0.011 0.000 2.925 118 F HA 0.463 4.939 4.527 -0.085 0.000 0.359 118 F C 1.560 177.402 175.800 0.071 0.000 1.038 118 F CA -0.153 57.863 58.000 0.026 0.000 1.130 118 F CB 0.793 39.796 39.000 0.006 0.000 1.093 118 F HN 0.277 nan 8.300 nan 0.000 0.561 119 G N 1.632 110.555 108.800 0.205 0.000 2.246 119 G HA2 -0.330 3.579 3.960 -0.085 0.000 0.273 119 G HA3 -0.330 3.579 3.960 -0.085 0.000 0.273 119 G C -0.361 174.676 174.900 0.228 0.000 1.055 119 G CA 0.013 45.205 45.100 0.153 0.000 0.851 119 G HN 0.277 nan 8.290 nan 0.000 0.500 120 F N 1.186 121.185 119.950 0.081 0.000 2.427 120 F HA 0.566 5.042 4.527 -0.085 0.000 0.348 120 F C -0.400 175.407 175.800 0.011 0.000 1.125 120 F CA -1.791 56.235 58.000 0.043 0.000 0.989 120 F CB 1.631 40.651 39.000 0.035 0.000 1.165 120 F HN 0.040 nan 8.300 nan 0.000 0.442 121 D N 4.301 124.422 120.400 -0.464 0.000 2.329 121 D HA 0.218 4.807 4.640 -0.085 0.000 0.232 121 D C -0.798 175.154 176.300 -0.579 0.000 1.088 121 D CA 0.338 54.115 54.000 -0.372 0.000 0.835 121 D CB 1.675 42.342 40.800 -0.222 0.000 1.078 121 D HN 0.593 nan 8.370 nan 0.000 0.495 122 T N 1.427 115.774 114.554 -0.345 0.000 2.907 122 T HA 0.275 4.574 4.350 -0.085 0.000 0.292 122 T C 0.579 175.240 174.700 -0.064 0.000 1.043 122 T CA -0.683 61.279 62.100 -0.229 0.000 1.003 122 T CB 1.298 70.149 68.868 -0.030 0.000 1.084 122 T HN 0.325 nan 8.240 nan 0.000 0.483 123 D N 2.844 123.225 120.400 -0.031 0.000 2.216 123 D HA 0.079 4.668 4.640 -0.085 0.000 0.208 123 D C 1.290 177.631 176.300 0.069 0.000 0.960 123 D CA 0.363 54.369 54.000 0.009 0.000 0.861 123 D CB 0.007 40.802 40.800 -0.009 0.000 0.985 123 D HN 0.419 nan 8.370 nan 0.000 0.493 124 M N -1.480 118.189 119.600 0.115 0.000 2.990 124 M HA -0.221 4.208 4.480 -0.085 0.000 0.206 124 M C 0.697 177.081 176.300 0.140 0.000 0.594 124 M CA 0.802 56.201 55.300 0.165 0.000 0.787 124 M CB -1.437 31.266 32.600 0.171 0.000 2.812 124 M HN 0.230 nan 8.290 nan 0.000 0.300 125 K N -0.845 119.615 120.400 0.100 0.000 2.121 125 K HA 0.025 4.294 4.320 -0.085 0.000 0.203 125 K C 1.578 178.230 176.600 0.087 0.000 1.041 125 K CA 1.104 57.441 56.287 0.084 0.000 0.969 125 K CB -0.059 32.460 32.500 0.032 0.000 0.799 125 K HN 0.356 nan 8.250 nan 0.000 0.456 126 H N -0.185 118.825 119.070 -0.099 0.000 2.325 126 H HA -0.116 4.387 4.556 -0.088 0.000 0.293 126 H C -0.272 174.907 175.328 -0.248 0.000 1.106 126 H CA 1.591 57.472 56.048 -0.278 0.000 1.247 126 H CB 0.046 29.490 29.762 -0.530 0.000 1.359 126 H HN -0.088 nan 8.280 nan 0.000 0.488 127 F N -1.082 118.947 119.950 0.132 0.000 2.492 127 F HA 0.578 5.056 4.527 -0.083 0.000 0.327 127 F C 0.636 176.489 175.800 0.088 0.000 1.079 127 F CA -0.767 57.273 58.000 0.066 0.000 0.967 127 F CB 1.091 40.118 39.000 0.044 0.000 1.169 127 F HN 0.115 nan 8.300 nan 0.000 0.472 128 A N 2.779 125.768 122.820 0.281 0.000 2.259 128 A HA 0.719 4.988 4.320 -0.085 0.000 0.278 128 A C -0.468 177.228 177.584 0.187 0.000 1.107 128 A CA -0.402 51.758 52.037 0.206 0.000 0.828 128 A CB 0.250 19.330 19.000 0.133 0.000 1.111 128 A HN 0.689 nan 8.150 nan 0.000 0.498 129 I N 0.297 120.964 120.570 0.162 0.000 2.389 129 I HA 0.283 4.402 4.170 -0.085 0.000 0.288 129 I C -1.018 175.189 176.117 0.149 0.000 0.999 129 I CA -0.143 61.235 61.300 0.129 0.000 1.129 129 I CB 1.400 39.445 38.000 0.074 0.000 1.288 129 I HN 0.619 nan 8.210 nan 0.000 0.444 130 F N 5.549 125.488 119.950 -0.018 0.000 2.394 130 F HA 0.791 5.267 4.527 -0.085 0.000 0.340 130 F C 0.513 176.294 175.800 -0.032 0.000 1.105 130 F CA 0.099 58.078 58.000 -0.034 0.000 1.124 130 F CB 1.313 40.279 39.000 -0.058 0.000 1.145 130 F HN 0.477 nan 8.300 nan 0.000 0.505 131 G N 2.468 110.852 108.800 -0.693 0.000 2.490 131 G HA2 0.597 4.506 3.960 -0.085 0.000 0.308 131 G HA3 0.597 4.506 3.960 -0.085 0.000 0.308 131 G C -1.859 172.727 174.900 -0.522 0.000 1.286 131 G CA -0.477 44.334 45.100 -0.482 0.000 0.825 131 G HN 0.702 nan 8.290 nan 0.000 0.479 132 R N -1.964 118.365 120.500 -0.285 0.000 2.460 132 R HA 0.803 5.092 4.340 -0.085 0.000 0.303 132 R C 0.036 176.250 176.300 -0.144 0.000 0.968 132 R CA 0.114 56.088 56.100 -0.210 0.000 0.889 132 R CB 0.311 30.527 30.300 -0.139 0.000 1.123 132 R HN 2.210 nan 8.270 nan 0.000 0.455 133 C N 1.241 120.470 119.300 -0.118 0.000 2.369 133 C HA 0.819 5.228 4.460 -0.085 0.000 0.322 133 C C 1.425 176.382 174.990 -0.056 0.000 1.258 133 C CA 0.151 59.122 59.018 -0.079 0.000 1.487 133 C CB 1.043 28.741 27.740 -0.070 0.000 2.165 133 C HN 1.129 nan 8.230 nan 0.000 0.483 134 E N 1.972 122.145 120.200 -0.045 0.000 2.267 134 E HA 0.032 4.332 4.350 -0.085 0.000 0.197 134 E C 1.244 177.828 176.600 -0.026 0.000 0.998 134 E CA 1.847 58.227 56.400 -0.033 0.000 0.830 134 E CB -0.542 29.141 29.700 -0.028 0.000 0.751 134 E HN 1.417 nan 8.360 nan 0.000 0.491 135 S N 0.000 115.684 115.700 -0.026 0.000 2.498 135 S HA 0.000 4.419 4.470 -0.085 0.000 0.327 135 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 135 S CB 0.000 63.190 63.200 -0.016 0.000 0.593 135 S HN 0.000 nan 8.310 nan 0.000 0.517