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_A 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 58.294 58.200 0.157 0.000 1.107 3 S CB 0.000 63.286 63.200 0.144 0.000 0.593 4 T N 1.173 115.844 114.554 0.195 0.000 3.235 4 T HA 0.260 4.607 4.350 -0.004 0.000 0.251 4 T C 0.485 175.229 174.700 0.073 0.000 1.060 4 T CA 0.331 62.555 62.100 0.208 0.000 0.949 4 T CB -0.213 68.728 68.868 0.121 0.000 1.020 4 T HN 0.517 nan 8.240 nan 0.000 0.564 5 D N -0.074 120.373 120.400 0.078 0.000 2.433 5 D HA 0.014 4.652 4.640 -0.004 0.000 0.211 5 D C 1.918 178.184 176.300 -0.057 0.000 1.114 5 D CA -0.425 53.554 54.000 -0.035 0.000 0.837 5 D CB -0.252 40.554 40.800 0.010 0.000 0.984 5 D HN 0.824 nan 8.370 nan 0.000 0.505 6 W N 2.493 123.811 121.300 0.029 0.000 2.305 6 W HA -0.234 4.424 4.660 -0.003 0.000 0.308 6 W C 1.528 178.069 176.519 0.037 0.000 1.226 6 W CA 0.693 58.058 57.345 0.033 0.000 1.253 6 W CB -0.829 28.649 29.460 0.031 0.000 1.146 6 W HN -0.059 nan 8.180 nan 0.000 0.507 7 K N 1.394 121.177 120.400 -1.029 0.000 2.057 7 K HA -0.174 4.144 4.320 -0.004 0.000 0.207 7 K C 2.765 179.178 176.600 -0.312 0.000 1.049 7 K CA 2.464 58.206 56.287 -0.909 0.000 0.931 7 K CB -0.490 31.258 32.500 -1.253 0.000 0.714 7 K HN 0.229 nan 8.250 nan 0.000 0.440 8 S N 1.247 116.797 115.700 -0.250 0.000 2.387 8 S HA -0.141 4.326 4.470 -0.004 0.000 0.226 8 S C 1.618 176.195 174.600 -0.039 0.000 1.026 8 S CA 1.567 59.694 58.200 -0.120 0.000 0.972 8 S CB -0.325 62.811 63.200 -0.106 0.000 0.814 8 S HN 0.253 nan 8.310 nan 0.000 0.477 9 D N 1.394 121.792 120.400 -0.004 0.000 2.117 9 D HA -0.065 4.573 4.640 -0.004 0.000 0.197 9 D C 1.867 178.226 176.300 0.098 0.000 0.987 9 D CA 0.736 54.769 54.000 0.055 0.000 0.829 9 D CB -0.297 40.557 40.800 0.090 0.000 0.961 9 D HN 0.470 nan 8.370 nan 0.000 0.460 10 L N 0.163 121.474 121.223 0.147 0.000 2.056 10 L HA -0.158 4.179 4.340 -0.004 0.000 0.207 10 L C 3.013 179.970 176.870 0.145 0.000 1.078 10 L CA 1.400 56.377 54.840 0.228 0.000 0.749 10 L CB -0.483 41.766 42.059 0.316 0.000 0.901 10 L HN 0.036 nan 8.230 nan 0.000 0.433 11 R N 0.253 120.794 120.500 0.068 0.000 2.081 11 R HA -0.150 4.188 4.340 -0.004 0.000 0.235 11 R C 2.139 178.428 176.300 -0.018 0.000 1.131 11 R CA 1.710 57.818 56.100 0.013 0.000 0.960 11 R CB -1.942 28.348 30.300 -0.018 0.000 0.856 11 R HN 0.553 nan 8.270 nan 0.000 0.436 12 Q N 0.742 120.538 119.800 -0.007 0.000 2.541 12 Q HA 0.045 4.382 4.340 -0.004 0.000 0.215 12 Q C 1.932 177.914 176.000 -0.029 0.000 0.977 12 Q CA 1.372 57.165 55.803 -0.017 0.000 0.934 12 Q CB -0.431 28.304 28.738 -0.005 0.000 0.988 12 Q HN 0.802 nan 8.270 nan 0.000 0.521 13 R N -2.169 118.303 120.500 -0.046 0.000 2.549 13 R HA 0.378 4.716 4.340 -0.004 0.000 0.344 13 R C 0.942 177.000 176.300 -0.402 0.000 0.979 13 R CA 0.286 56.315 56.100 -0.119 0.000 1.140 13 R CB 0.890 31.215 30.300 0.041 0.000 1.377 13 R HN 0.550 nan 8.270 nan 0.000 0.541 14 G N 0.866 109.489 108.800 -0.295 0.000 2.137 14 G HA2 -0.287 3.671 3.960 -0.004 0.000 0.237 14 G HA3 -0.287 3.671 3.960 -0.004 0.000 0.237 14 G C -0.593 174.068 174.900 -0.399 0.000 1.002 14 G CA 0.010 44.895 45.100 -0.359 0.000 0.702 14 G HN 0.211 nan 8.290 nan 0.000 0.515 15 Y N -0.173 120.152 120.300 0.042 0.000 2.446 15 Y HA 0.773 5.321 4.550 -0.003 0.000 0.345 15 Y C 0.633 176.581 175.900 0.080 0.000 0.984 15 Y CA -1.344 56.791 58.100 0.058 0.000 1.058 15 Y CB 1.652 40.152 38.460 0.067 0.000 1.220 15 Y HN 0.458 nan 8.280 nan 0.000 0.455 16 R N 1.497 122.155 120.500 0.263 0.000 2.725 16 R HA 0.789 5.126 4.340 -0.004 0.000 0.277 16 R C -2.162 174.252 176.300 0.190 0.000 0.987 16 R CA -1.077 55.149 56.100 0.209 0.000 0.901 16 R CB 1.492 31.874 30.300 0.136 0.000 1.207 16 R HN 0.406 nan 8.270 nan 0.000 0.463 17 L N 2.368 123.725 121.223 0.224 0.000 2.282 17 L HA 0.342 4.680 4.340 -0.004 0.000 0.288 17 L C 0.475 177.410 176.870 0.109 0.000 1.033 17 L CA -0.011 54.911 54.840 0.136 0.000 0.807 17 L CB 1.690 43.804 42.059 0.091 0.000 1.209 17 L HN 0.929 nan 8.230 nan 0.000 0.423 18 T N 1.342 115.931 114.554 0.058 0.000 2.766 18 T HA 0.231 4.579 4.350 -0.004 0.000 0.295 18 T C -1.787 172.933 174.700 0.032 0.000 1.024 18 T CA -1.249 60.877 62.100 0.044 0.000 1.018 18 T CB 0.330 69.212 68.868 0.024 0.000 1.002 18 T HN 0.413 nan 8.240 nan 0.000 0.532 19 P HA -0.161 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 1.429 64.541 63.100 0.020 0.000 0.894 19 P CB -0.038 31.672 31.700 0.017 0.000 0.791 20 Q N -0.997 118.794 119.800 -0.016 0.000 2.170 20 Q HA -0.156 4.182 4.340 -0.004 0.000 0.203 20 Q C 2.274 178.240 176.000 -0.058 0.000 0.976 20 Q CA 1.143 56.925 55.803 -0.036 0.000 0.858 20 Q CB -0.316 28.402 28.738 -0.034 0.000 0.907 20 Q HN 0.338 nan 8.270 nan 0.000 0.433 21 R N 0.369 120.836 120.500 -0.056 0.000 2.090 21 R HA -0.071 4.266 4.340 -0.004 0.000 0.228 21 R C 2.185 178.402 176.300 -0.138 0.000 1.110 21 R CA 0.889 56.935 56.100 -0.090 0.000 0.973 21 R CB -0.026 30.232 30.300 -0.071 0.000 0.869 21 R HN 0.390 nan 8.270 nan 0.000 0.440 22 Q N 0.268 120.000 119.800 -0.113 0.000 2.119 22 Q HA -0.107 4.230 4.340 -0.004 0.000 0.201 22 Q C 2.004 177.922 176.000 -0.136 0.000 0.972 22 Q CA 0.832 56.536 55.803 -0.165 0.000 0.847 22 Q CB 0.000 28.717 28.738 -0.035 0.000 0.903 22 Q HN 0.147 nan 8.270 nan 0.000 0.433 23 L N 0.169 121.342 121.223 -0.083 0.000 2.042 23 L HA -0.159 4.179 4.340 -0.004 0.000 0.210 23 L C 2.292 179.107 176.870 -0.092 0.000 1.076 23 L CA 1.410 56.209 54.840 -0.069 0.000 0.749 23 L CB -1.085 40.944 42.059 -0.050 0.000 0.893 23 L HN 0.081 nan 8.230 nan 0.000 0.432 24 V N -0.747 119.099 119.914 -0.113 0.000 2.358 24 V HA -0.241 3.877 4.120 -0.004 0.000 0.246 24 V C 2.449 178.457 176.094 -0.143 0.000 1.047 24 V CA 1.165 63.388 62.300 -0.128 0.000 1.035 24 V CB -0.448 31.288 31.823 -0.145 0.000 0.658 24 V HN 0.338 nan 8.190 nan 0.000 0.452 25 L N 0.537 121.645 121.223 -0.191 0.000 2.046 25 L HA -0.175 4.162 4.340 -0.004 0.000 0.208 25 L C 2.450 179.216 176.870 -0.173 0.000 1.077 25 L CA 2.416 57.115 54.840 -0.235 0.000 0.747 25 L CB -0.665 41.139 42.059 -0.425 0.000 0.896 25 L HN 0.495 nan 8.230 nan 0.000 0.432 26 E N -0.581 119.532 120.200 -0.146 0.000 2.077 26 E HA -0.235 4.113 4.350 -0.004 0.000 0.193 26 E C 2.101 178.674 176.600 -0.044 0.000 0.989 26 E CA 1.221 57.575 56.400 -0.076 0.000 0.800 26 E CB -0.223 29.449 29.700 -0.046 0.000 0.746 26 E HN 0.578 nan 8.360 nan 0.000 0.452 27 A N 0.575 123.364 122.820 -0.051 0.000 1.883 27 A HA -0.163 4.154 4.320 -0.004 0.000 0.217 27 A C 2.449 180.027 177.584 -0.009 0.000 1.186 27 A CA 1.635 53.653 52.037 -0.031 0.000 0.624 27 A CB -0.825 18.146 19.000 -0.048 0.000 0.822 27 A HN 0.250 nan 8.150 nan 0.000 0.444 28 V N 0.671 120.574 119.914 -0.018 0.000 2.407 28 V HA -0.230 3.887 4.120 -0.004 0.000 0.248 28 V C 2.424 178.555 176.094 0.062 0.000 1.055 28 V CA 2.345 64.664 62.300 0.031 0.000 1.049 28 V CB -0.673 31.160 31.823 0.017 0.000 0.662 28 V HN 0.688 nan 8.190 nan 0.000 0.455 29 D N -0.002 120.416 120.400 0.029 0.000 2.084 29 D HA -0.147 4.491 4.640 -0.004 0.000 0.196 29 D C 2.185 178.518 176.300 0.056 0.000 0.985 29 D CA 2.092 56.121 54.000 0.049 0.000 0.826 29 D CB -0.155 40.656 40.800 0.018 0.000 0.978 29 D HN 0.395 nan 8.370 nan 0.000 0.456 30 T N 0.680 115.255 114.554 0.034 0.000 2.777 30 T HA -0.093 4.254 4.350 -0.004 0.000 0.266 30 T C 1.844 176.567 174.700 0.039 0.000 1.040 30 T CA 0.584 62.703 62.100 0.032 0.000 1.141 30 T CB -0.141 68.738 68.868 0.017 0.000 0.868 30 T HN 0.048 nan 8.240 nan 0.000 0.444 31 L N 1.309 122.558 121.223 0.043 0.000 2.093 31 L HA 0.202 4.539 4.340 -0.004 0.000 0.208 31 L C 1.269 178.176 176.870 0.061 0.000 1.085 31 L CA 1.556 56.425 54.840 0.048 0.000 0.755 31 L CB -1.681 40.406 42.059 0.047 0.000 0.904 31 L HN 0.631 nan 8.230 nan 0.000 0.435 32 E N -0.569 119.685 120.200 0.090 0.000 7.284 32 E HA -0.282 4.065 4.350 -0.004 0.000 0.335 32 E C 0.514 177.141 176.600 0.046 0.000 0.856 32 E CA 0.797 57.242 56.400 0.075 0.000 1.267 32 E CB -2.835 26.883 29.700 0.030 0.000 0.931 32 E HN 0.757 nan 8.360 nan 0.000 0.275 33 H N -2.475 116.571 119.070 -0.039 0.000 2.826 33 H HA -0.064 4.490 4.556 -0.003 0.000 0.306 33 H C 0.739 176.060 175.328 -0.012 0.000 1.235 33 H CA 0.384 56.382 56.048 -0.084 0.000 1.150 33 H CB -1.509 28.207 29.762 -0.077 0.000 1.409 33 H HN 1.950 nan 8.280 nan 0.000 0.420 34 A N 1.605 124.512 122.820 0.145 0.000 2.327 34 A HA 0.492 4.810 4.320 -0.004 0.000 0.283 34 A C 0.978 178.655 177.584 0.155 0.000 1.127 34 A CA 0.208 52.317 52.037 0.120 0.000 0.810 34 A CB 0.488 19.546 19.000 0.096 0.000 1.066 34 A HN 0.413 nan 8.150 nan 0.000 0.492 35 T N 0.240 114.860 114.554 0.110 0.000 2.934 35 T HA 0.492 4.839 4.350 -0.004 0.000 0.283 35 T C -2.108 172.635 174.700 0.073 0.000 1.005 35 T CA -1.715 60.463 62.100 0.130 0.000 1.041 35 T CB 1.133 70.046 68.868 0.074 0.000 1.042 35 T HN 0.268 nan 8.240 nan 0.000 0.505 36 P HA -0.111 nan 4.420 nan 0.000 0.217 36 P C 0.952 178.142 177.300 -0.182 0.000 1.148 36 P CA 1.165 64.171 63.100 -0.158 0.000 0.828 36 P CB 0.032 31.605 31.700 -0.212 0.000 0.783 37 D N -1.434 118.906 120.400 -0.100 0.000 2.149 37 D HA -0.137 4.501 4.640 -0.004 0.000 0.201 37 D C 1.528 177.791 176.300 -0.061 0.000 0.972 37 D CA 0.948 54.895 54.000 -0.090 0.000 0.835 37 D CB -0.352 40.422 40.800 -0.043 0.000 0.966 37 D HN -0.005 nan 8.370 nan 0.000 0.476 38 D N 0.189 120.572 120.400 -0.029 0.000 2.117 38 D HA -0.128 4.509 4.640 -0.004 0.000 0.197 38 D C 2.154 178.434 176.300 -0.034 0.000 0.987 38 D CA 0.537 54.529 54.000 -0.014 0.000 0.829 38 D CB -0.080 40.729 40.800 0.016 0.000 0.961 38 D HN 0.283 nan 8.370 nan 0.000 0.460 39 I N 0.959 121.498 120.570 -0.053 0.000 2.208 39 I HA -0.213 3.954 4.170 -0.004 0.000 0.245 39 I C 2.523 178.583 176.117 -0.093 0.000 1.097 39 I CA 0.609 61.863 61.300 -0.077 0.000 1.363 39 I CB -0.990 36.936 38.000 -0.122 0.000 1.051 39 I HN 0.054 nan 8.210 nan 0.000 0.413 40 L N 1.590 122.743 121.223 -0.117 0.000 2.012 40 L HA -0.118 4.220 4.340 -0.004 0.000 0.210 40 L C 2.456 179.281 176.870 -0.075 0.000 1.073 40 L CA 2.379 57.150 54.840 -0.115 0.000 0.748 40 L CB -1.327 40.652 42.059 -0.134 0.000 0.891 40 L HN 0.222 nan 8.230 nan 0.000 0.431 41 G N -1.363 107.402 108.800 -0.059 0.000 2.446 41 G HA2 -0.350 3.607 3.960 -0.004 0.000 0.217 41 G HA3 -0.350 3.607 3.960 -0.004 0.000 0.217 41 G C 1.490 176.369 174.900 -0.033 0.000 1.168 41 G CA 0.929 46.006 45.100 -0.039 0.000 0.771 41 G HN 0.478 nan 8.290 nan 0.000 0.551 42 E N 0.191 120.370 120.200 -0.034 0.000 2.051 42 E HA -0.084 4.264 4.350 -0.004 0.000 0.192 42 E C 2.606 179.186 176.600 -0.033 0.000 0.991 42 E CA 1.028 57.412 56.400 -0.027 0.000 0.799 42 E CB -0.438 29.248 29.700 -0.024 0.000 0.748 42 E HN 0.184 nan 8.360 nan 0.000 0.449 43 V N 0.745 120.631 119.914 -0.047 0.000 2.515 43 V HA -0.184 3.933 4.120 -0.004 0.000 0.250 43 V C 2.310 178.380 176.094 -0.040 0.000 1.058 43 V CA 1.919 64.190 62.300 -0.048 0.000 1.064 43 V CB -0.493 31.290 31.823 -0.067 0.000 0.675 43 V HN 0.232 nan 8.190 nan 0.000 0.461 44 R N 0.093 120.569 120.500 -0.040 0.000 2.193 44 R HA -0.129 4.208 4.340 -0.004 0.000 0.229 44 R C 2.161 178.447 176.300 -0.023 0.000 1.110 44 R CA 0.959 57.039 56.100 -0.033 0.000 0.988 44 R CB -0.223 30.057 30.300 -0.033 0.000 0.871 44 R HN 0.519 nan 8.270 nan 0.000 0.458 45 K N -0.815 119.572 120.400 -0.021 0.000 2.442 45 K HA -0.053 4.264 4.320 -0.004 0.000 0.198 45 K C 1.120 177.713 176.600 -0.012 0.000 1.042 45 K CA 1.228 57.507 56.287 -0.014 0.000 0.958 45 K CB 0.296 32.789 32.500 -0.011 0.000 0.766 45 K HN 0.150 nan 8.250 nan 0.000 0.474 46 T N -0.830 113.715 114.554 -0.015 0.000 3.075 46 T HA 0.183 4.531 4.350 -0.004 0.000 0.251 46 T C 0.238 174.931 174.700 -0.013 0.000 0.979 46 T CA 0.011 62.104 62.100 -0.011 0.000 1.033 46 T CB 0.745 69.606 68.868 -0.011 0.000 1.104 46 T HN 0.087 nan 8.240 nan 0.000 0.473 47 A N 1.874 124.683 122.820 -0.019 0.000 2.664 47 A HA 0.614 4.931 4.320 -0.004 0.000 0.338 47 A C 1.203 178.773 177.584 -0.024 0.000 1.280 47 A CA -0.556 51.469 52.037 -0.020 0.000 0.809 47 A CB 0.260 19.245 19.000 -0.024 0.000 1.114 47 A HN 0.258 nan 8.150 nan 0.000 0.479 48 S N 1.294 116.983 115.700 -0.019 0.000 2.399 48 S HA -0.104 4.364 4.470 -0.004 0.000 0.231 48 S C 1.654 176.241 174.600 -0.022 0.000 1.022 48 S CA 1.352 59.540 58.200 -0.020 0.000 0.983 48 S CB -0.224 62.967 63.200 -0.015 0.000 0.803 48 S HN 1.022 nan 8.310 nan 0.000 0.480 49 G N 0.769 109.557 108.800 -0.020 0.000 2.990 49 G HA2 0.239 4.196 3.960 -0.004 0.000 0.206 49 G HA3 0.239 4.196 3.960 -0.004 0.000 0.206 49 G C 0.231 175.115 174.900 -0.026 0.000 1.169 49 G CA -0.314 44.774 45.100 -0.020 0.000 0.819 49 G HN 0.540 nan 8.290 nan 0.000 0.517 50 I N 1.231 121.780 120.570 -0.034 0.000 2.440 50 I HA 0.272 4.440 4.170 -0.004 0.000 0.294 50 I C -0.287 175.798 176.117 -0.052 0.000 0.995 50 I CA -1.067 60.207 61.300 -0.044 0.000 1.306 50 I CB 1.038 39.006 38.000 -0.054 0.000 1.407 50 I HN 0.226 nan 8.210 nan 0.000 0.501 51 N N 6.634 125.300 118.700 -0.055 0.000 2.483 51 N HA 0.203 4.941 4.740 -0.004 0.000 0.285 51 N C 0.665 176.115 175.510 -0.100 0.000 1.210 51 N CA -0.796 52.216 53.050 -0.062 0.000 0.931 51 N CB 2.308 40.772 38.487 -0.038 0.000 1.220 51 N HN 0.710 nan 8.380 nan 0.000 0.542 52 I N 0.695 121.190 120.570 -0.125 0.000 2.493 52 I HA -0.268 3.900 4.170 -0.004 0.000 0.254 52 I C 2.291 178.263 176.117 -0.242 0.000 1.160 52 I CA 1.150 62.300 61.300 -0.250 0.000 1.445 52 I CB -0.063 37.769 38.000 -0.280 0.000 1.086 52 I HN 0.729 nan 8.210 nan 0.000 0.433 53 S N -0.709 114.966 115.700 -0.040 0.000 2.382 53 S HA -0.183 4.285 4.470 -0.004 0.000 0.228 53 S C 1.861 176.477 174.600 0.026 0.000 1.027 53 S CA 1.729 59.982 58.200 0.088 0.000 0.991 53 S CB -0.951 62.295 63.200 0.076 0.000 0.823 53 S HN 0.433 nan 8.310 nan 0.000 0.469 54 T N 2.071 116.603 114.554 -0.037 0.000 2.821 54 T HA 0.032 4.379 4.350 -0.004 0.000 0.267 54 T C 1.845 176.493 174.700 -0.086 0.000 1.046 54 T CA 1.275 63.346 62.100 -0.048 0.000 1.139 54 T CB -0.456 68.380 68.868 -0.054 0.000 0.871 54 T HN 0.300 nan 8.240 nan 0.000 0.454 55 V N 0.242 120.062 119.914 -0.157 0.000 2.427 55 V HA -0.125 3.993 4.120 -0.004 0.000 0.248 55 V C 2.105 178.071 176.094 -0.214 0.000 1.051 55 V CA 1.357 63.522 62.300 -0.226 0.000 1.048 55 V CB -0.713 30.919 31.823 -0.318 0.000 0.666 55 V HN 0.434 nan 8.190 nan 0.000 0.456 56 Y N 0.888 121.110 120.300 -0.131 0.000 2.145 56 Y HA -0.142 4.405 4.550 -0.005 0.000 0.286 56 Y C 2.696 178.517 175.900 -0.131 0.000 1.145 56 Y CA 1.315 59.332 58.100 -0.140 0.000 1.148 56 Y CB -0.533 37.873 38.460 -0.090 0.000 0.981 56 Y HN 0.154 nan 8.280 nan 0.000 0.507 57 R N -1.071 119.469 120.500 0.067 0.000 2.075 57 R HA -0.104 4.234 4.340 -0.004 0.000 0.232 57 R C 2.133 178.407 176.300 -0.043 0.000 1.126 57 R CA 1.771 57.874 56.100 0.006 0.000 0.963 57 R CB -0.776 29.525 30.300 0.002 0.000 0.858 57 R HN 0.239 nan 8.270 nan 0.000 0.435 58 T N 1.878 116.390 114.554 -0.071 0.000 2.746 58 T HA -0.084 4.263 4.350 -0.004 0.000 0.267 58 T C 1.913 176.537 174.700 -0.127 0.000 1.039 58 T CA 1.049 63.089 62.100 -0.100 0.000 1.142 58 T CB -0.135 68.664 68.868 -0.115 0.000 0.866 58 T HN 0.127 nan 8.240 nan 0.000 0.444 59 L N 0.435 121.556 121.223 -0.170 0.000 2.056 59 L HA -0.086 4.251 4.340 -0.004 0.000 0.207 59 L C 2.710 179.511 176.870 -0.117 0.000 1.078 59 L CA 1.371 56.070 54.840 -0.236 0.000 0.749 59 L CB -0.537 41.215 42.059 -0.512 0.000 0.901 59 L HN 0.269 nan 8.230 nan 0.000 0.433 60 E N 0.159 120.317 120.200 -0.070 0.000 2.058 60 E HA -0.274 4.073 4.350 -0.004 0.000 0.194 60 E C 2.059 178.639 176.600 -0.034 0.000 0.997 60 E CA 1.401 57.787 56.400 -0.023 0.000 0.801 60 E CB -0.178 29.512 29.700 -0.017 0.000 0.746 60 E HN 0.250 nan 8.360 nan 0.000 0.450 61 L N 0.706 121.893 121.223 -0.060 0.000 1.994 61 L HA -0.186 4.151 4.340 -0.004 0.000 0.208 61 L C 2.026 178.840 176.870 -0.093 0.000 1.071 61 L CA 1.641 56.431 54.840 -0.083 0.000 0.745 61 L CB -0.328 41.673 42.059 -0.097 0.000 0.892 61 L HN 0.150 nan 8.230 nan 0.000 0.431 62 L N -0.561 120.606 121.223 -0.092 0.000 2.127 62 L HA -0.233 4.105 4.340 -0.004 0.000 0.211 62 L C 2.583 179.426 176.870 -0.045 0.000 1.089 62 L CA 1.726 56.513 54.840 -0.087 0.000 0.757 62 L CB -0.651 41.343 42.059 -0.109 0.000 0.899 62 L HN 0.487 nan 8.230 nan 0.000 0.434 63 E N 0.449 120.640 120.200 -0.015 0.000 2.046 63 E HA -0.278 4.070 4.350 -0.004 0.000 0.190 63 E C 2.056 178.664 176.600 0.013 0.000 0.982 63 E CA 1.172 57.590 56.400 0.030 0.000 0.800 63 E CB 0.122 29.882 29.700 0.099 0.000 0.756 63 E HN 0.319 nan 8.360 nan 0.000 0.449 64 E N 0.159 120.356 120.200 -0.005 0.000 2.153 64 E HA -0.171 4.176 4.350 -0.004 0.000 0.194 64 E C 1.712 178.294 176.600 -0.030 0.000 0.988 64 E CA 0.716 57.108 56.400 -0.015 0.000 0.811 64 E CB -0.172 29.509 29.700 -0.032 0.000 0.746 64 E HN 0.247 nan 8.360 nan 0.000 0.466 65 L N -0.819 120.370 121.223 -0.057 0.000 2.395 65 L HA 0.224 4.561 4.340 -0.004 0.000 0.218 65 L C 1.740 178.611 176.870 0.002 0.000 1.130 65 L CA 1.571 56.374 54.840 -0.062 0.000 0.826 65 L CB -0.328 41.662 42.059 -0.115 0.000 0.941 65 L HN 0.434 nan 8.230 nan 0.000 0.451 66 G N -1.703 107.102 108.800 0.007 0.000 2.176 66 G HA2 -0.278 3.679 3.960 -0.004 0.000 0.232 66 G HA3 -0.278 3.679 3.960 -0.004 0.000 0.232 66 G C 1.112 176.032 174.900 0.033 0.000 0.986 66 G CA 0.466 45.582 45.100 0.027 0.000 0.643 66 G HN 0.345 nan 8.290 nan 0.000 0.522 67 L N -0.362 120.872 121.223 0.019 0.000 2.270 67 L HA 0.299 4.637 4.340 -0.004 0.000 0.210 67 L C 1.100 177.968 176.870 -0.004 0.000 1.104 67 L CA 0.743 55.591 54.840 0.014 0.000 0.804 67 L CB -0.025 42.019 42.059 -0.026 0.000 0.937 67 L HN 0.184 nan 8.230 nan 0.000 0.450 68 V N -1.355 118.551 119.914 -0.013 0.000 2.864 68 V HA 0.494 4.611 4.120 -0.004 0.000 0.314 68 V C -0.406 175.670 176.094 -0.031 0.000 1.073 68 V CA -0.465 61.823 62.300 -0.019 0.000 0.956 68 V CB 2.221 34.042 31.823 -0.004 0.000 1.023 68 V HN 0.030 nan 8.190 nan 0.000 0.435 69 S N 1.313 116.909 115.700 -0.173 0.000 2.588 69 S HA 0.639 5.106 4.470 -0.004 0.000 0.275 69 S C -1.381 172.920 174.600 -0.499 0.000 1.130 69 S CA -0.679 57.371 58.200 -0.249 0.000 0.855 69 S CB 1.707 64.774 63.200 -0.221 0.000 1.116 69 S HN 1.007 nan 8.310 nan 0.000 0.472 70 H N -0.511 118.321 119.070 -0.397 0.000 2.771 70 H HA 0.908 5.461 4.556 -0.004 0.000 0.367 70 H C -1.058 174.037 175.328 -0.389 0.000 1.172 70 H CA -1.121 54.564 56.048 -0.606 0.000 1.186 70 H CB 1.671 30.901 29.762 -0.886 0.000 1.790 70 H HN 0.748 nan 8.280 nan 0.000 0.556 71 A N 1.899 124.445 122.820 -0.456 0.000 2.594 71 A HA 0.379 4.697 4.320 -0.004 0.000 0.295 71 A C -1.429 175.821 177.584 -0.557 0.000 1.071 71 A CA -0.825 50.912 52.037 -0.501 0.000 0.685 71 A CB 1.466 20.321 19.000 -0.242 0.000 1.285 71 A HN 0.864 nan 8.150 nan 0.000 0.405 72 H N 1.321 120.169 119.070 -0.369 0.000 2.467 72 H HA 0.632 5.185 4.556 -0.004 0.000 0.331 72 H C -0.254 174.975 175.328 -0.166 0.000 1.120 72 H CA -0.069 55.885 56.048 -0.156 0.000 1.270 72 H CB 1.560 31.392 29.762 0.116 0.000 1.466 72 H HN 0.533 nan 8.280 nan 0.000 0.504 73 L N 0.524 121.706 121.223 -0.068 0.000 2.808 73 L HA 0.417 4.754 4.340 -0.004 0.000 0.222 73 L C 1.147 177.999 176.870 -0.030 0.000 2.023 73 L CA -1.033 53.741 54.840 -0.110 0.000 2.647 73 L CB 0.096 42.031 42.059 -0.207 0.000 2.689 73 L HN 0.633 nan 8.230 nan 0.000 0.616 74 G N -1.145 107.628 108.800 -0.046 0.000 2.353 74 G HA2 0.128 4.085 3.960 -0.004 0.000 0.239 74 G HA3 0.128 4.085 3.960 -0.004 0.000 0.239 74 G C 0.064 174.891 174.900 -0.122 0.000 1.295 74 G CA 0.186 45.203 45.100 -0.138 0.000 0.884 74 G HN 0.758 nan 8.290 nan 0.000 0.537 75 H N 0.532 119.554 119.070 -0.080 0.000 3.179 75 H HA -0.261 4.292 4.556 -0.004 0.000 0.250 75 H C 1.946 177.251 175.328 -0.039 0.000 1.142 75 H CA 1.781 57.779 56.048 -0.085 0.000 1.165 75 H CB -1.397 28.331 29.762 -0.056 0.000 1.253 75 H HN 1.978 nan 8.280 nan 0.000 0.325 76 G N -0.624 108.199 108.800 0.039 0.000 2.143 76 G HA2 -0.139 3.819 3.960 -0.004 0.000 0.248 76 G HA3 -0.139 3.819 3.960 -0.004 0.000 0.248 76 G C 0.489 175.547 174.900 0.263 0.000 0.991 76 G CA 0.675 45.853 45.100 0.130 0.000 0.689 76 G HN 1.235 nan 8.290 nan 0.000 0.522 77 A N 1.150 124.060 122.820 0.151 0.000 2.454 77 A HA 0.653 4.971 4.320 -0.004 0.000 0.260 77 A C -1.179 176.374 177.584 -0.050 0.000 1.106 77 A CA -0.725 51.364 52.037 0.086 0.000 0.780 77 A CB 0.532 19.572 19.000 0.066 0.000 1.044 77 A HN 0.282 nan 8.150 nan 0.000 0.498 78 P HA 0.271 nan 4.420 nan 0.000 0.280 78 P C -0.334 176.721 177.300 -0.409 0.000 1.244 78 P CA 0.127 62.901 63.100 -0.543 0.000 0.784 78 P CB 1.225 32.518 31.700 -0.678 0.000 0.913 79 T N 0.499 114.753 114.554 -0.501 0.000 2.893 79 T HA 0.573 4.920 4.350 -0.004 0.000 0.291 79 T C -0.797 173.621 174.700 -0.469 0.000 1.028 79 T CA -0.632 61.282 62.100 -0.311 0.000 0.995 79 T CB 0.721 69.466 68.868 -0.205 0.000 1.051 79 T HN 0.197 nan 8.240 nan 0.000 0.470 80 Y N 2.328 122.609 120.300 -0.031 0.000 2.361 80 Y HA 0.615 5.162 4.550 -0.004 0.000 0.332 80 Y C 1.035 176.935 175.900 -0.000 0.000 1.101 80 Y CA -0.643 57.415 58.100 -0.069 0.000 1.137 80 Y CB 1.381 39.796 38.460 -0.076 0.000 1.207 80 Y HN 0.881 nan 8.280 nan 0.000 0.463 81 H N 0.525 119.663 119.070 0.115 0.000 2.990 81 H HA 0.478 5.031 4.556 -0.004 0.000 0.343 81 H C -1.507 173.899 175.328 0.129 0.000 1.270 81 H CA -1.265 54.859 56.048 0.128 0.000 1.118 81 H CB 0.831 30.673 29.762 0.133 0.000 1.861 81 H HN 0.587 nan 8.280 nan 0.000 0.544 82 L N 1.320 122.687 121.223 0.240 0.000 2.456 82 L HA 0.174 4.511 4.340 -0.004 0.000 0.272 82 L C 1.811 178.801 176.870 0.201 0.000 1.189 82 L CA 0.131 55.056 54.840 0.143 0.000 0.846 82 L CB 0.677 42.814 42.059 0.130 0.000 1.111 82 L HN 0.898 nan 8.230 nan 0.000 0.475 83 A N 2.278 125.160 122.820 0.103 0.000 1.997 83 A HA -0.265 4.053 4.320 -0.004 0.000 0.221 83 A C 1.956 179.628 177.584 0.148 0.000 1.172 83 A CA 2.324 54.427 52.037 0.110 0.000 0.645 83 A CB -1.154 17.885 19.000 0.065 0.000 0.813 83 A HN 0.959 nan 8.150 nan 0.000 0.454 84 D N -1.526 118.954 120.400 0.134 0.000 2.323 84 D HA 0.349 4.987 4.640 -0.004 0.000 0.209 84 D C 1.349 177.710 176.300 0.103 0.000 0.973 84 D CA 1.572 55.635 54.000 0.106 0.000 0.874 84 D CB -0.471 40.382 40.800 0.088 0.000 0.930 84 D HN 0.926 nan 8.370 nan 0.000 0.521 85 R N -1.078 119.512 120.500 0.149 0.000 2.705 85 R HA 0.561 4.899 4.340 -0.004 0.000 0.246 85 R C 0.741 177.073 176.300 0.053 0.000 1.142 85 R CA 0.105 56.251 56.100 0.076 0.000 1.114 85 R CB -0.457 29.880 30.300 0.062 0.000 1.256 85 R HN 0.560 nan 8.270 nan 0.000 0.536 86 H N -2.037 116.996 119.070 -0.062 0.000 2.692 86 H HA -0.199 4.355 4.556 -0.003 0.000 0.316 86 H C 0.122 175.158 175.328 -0.487 0.000 1.176 86 H CA 1.351 57.219 56.048 -0.300 0.000 1.142 86 H CB -2.293 27.133 29.762 -0.560 0.000 1.475 86 H HN 1.041 nan 8.280 nan 0.000 0.423 87 H N 0.806 119.814 119.070 -0.103 0.000 2.882 87 H HA 0.458 5.011 4.556 -0.004 0.000 0.258 87 H C 0.833 176.150 175.328 -0.020 0.000 1.579 87 H CA 0.338 56.343 56.048 -0.071 0.000 1.340 87 H CB -0.144 29.625 29.762 0.012 0.000 1.645 87 H HN 0.756 nan 8.280 nan 0.000 0.541 88 H N -0.903 118.130 119.070 -0.062 0.000 2.863 88 H HA 0.419 4.972 4.556 -0.004 0.000 0.274 88 H C -1.618 173.608 175.328 -0.170 0.000 1.457 88 H CA -1.028 54.956 56.048 -0.106 0.000 1.151 88 H CB 0.910 30.592 29.762 -0.134 0.000 1.844 88 H HN 0.367 nan 8.280 nan 0.000 0.562 89 I N 1.794 122.399 120.570 0.059 0.000 2.359 89 I HA 0.213 4.381 4.170 -0.004 0.000 0.294 89 I C -0.538 175.562 176.117 -0.029 0.000 0.987 89 I CA -0.520 60.787 61.300 0.012 0.000 1.225 89 I CB 1.066 39.103 38.000 0.062 0.000 1.366 89 I HN 0.381 nan 8.210 nan 0.000 0.466 90 H N 5.870 125.028 119.070 0.147 0.000 2.473 90 H HA 0.505 5.059 4.556 -0.004 0.000 0.327 90 H C -1.001 174.374 175.328 0.079 0.000 1.105 90 H CA -0.592 55.530 56.048 0.123 0.000 1.280 90 H CB 1.195 30.987 29.762 0.049 0.000 1.450 90 H HN 0.260 nan 8.280 nan 0.000 0.492 91 L N 3.771 125.092 121.223 0.163 0.000 2.316 91 L HA 0.262 4.599 4.340 -0.004 0.000 0.280 91 L C -0.697 176.218 176.870 0.075 0.000 1.006 91 L CA -0.453 54.439 54.840 0.086 0.000 0.836 91 L CB 1.402 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 2.555 122.520 119.914 0.086 0.000 2.406 92 V HA 0.225 4.343 4.120 -0.004 0.000 0.272 92 V C 0.241 176.301 176.094 -0.056 0.000 1.043 92 V CA -0.556 61.801 62.300 0.095 0.000 0.915 92 V CB 1.184 33.142 31.823 0.226 0.000 0.988 92 V HN 0.786 nan 8.190 nan 0.000 0.466 93 C N 4.794 124.055 119.300 -0.065 0.000 2.593 93 C HA 0.383 4.841 4.460 -0.004 0.000 0.409 93 C C 1.902 176.770 174.990 -0.204 0.000 1.304 93 C CA -0.185 58.727 59.018 -0.177 0.000 2.007 93 C CB 0.422 28.116 27.740 -0.077 0.000 2.614 93 C HN 1.034 nan 8.230 nan 0.000 0.585 94 R N 0.593 120.823 120.500 -0.450 0.000 2.362 94 R HA 0.344 4.682 4.340 -0.004 0.000 0.204 94 R C 0.794 177.110 176.300 0.026 0.000 1.088 94 R CA 1.945 57.884 56.100 -0.267 0.000 1.121 94 R CB -1.577 28.492 30.300 -0.385 0.000 0.954 94 R HN 1.070 nan 8.270 nan 0.000 0.478 95 D N -2.871 117.540 120.400 0.018 0.000 1.825 95 D HA 0.068 4.706 4.640 -0.004 0.000 0.468 95 D C 0.636 176.960 176.300 0.039 0.000 1.150 95 D CA 0.342 54.368 54.000 0.043 0.000 1.197 95 D CB -0.775 40.035 40.800 0.017 0.000 2.044 95 D HN 0.533 nan 8.370 nan 0.000 0.452 96 C N 2.473 121.783 119.300 0.016 0.000 2.648 96 C HA 0.617 5.075 4.460 -0.004 0.000 0.419 96 C C 1.789 176.802 174.990 0.039 0.000 1.352 96 C CA 1.299 60.330 59.018 0.022 0.000 1.816 96 C CB -0.397 27.347 27.740 0.007 0.000 2.598 96 C HN 0.770 nan 8.230 nan 0.000 0.598 97 T N 3.958 118.540 114.554 0.045 0.000 4.320 97 T HA 0.429 4.776 4.350 -0.004 0.000 0.221 97 T C 0.260 174.994 174.700 0.057 0.000 0.896 97 T CA 0.762 62.897 62.100 0.057 0.000 0.928 97 T CB -1.058 67.843 68.868 0.055 0.000 1.369 97 T HN 1.199 nan 8.240 nan 0.000 0.836 98 N N 0.185 118.918 118.700 0.055 0.000 2.324 98 N HA 0.651 5.388 4.740 -0.004 0.000 0.285 98 N C -1.060 174.493 175.510 0.071 0.000 1.076 98 N CA -0.596 52.491 53.050 0.062 0.000 0.864 98 N CB 1.838 40.351 38.487 0.043 0.000 1.632 98 N HN 0.200 nan 8.380 nan 0.000 0.478 99 V N 2.254 122.232 119.914 0.107 0.000 2.398 99 V HA 0.555 4.672 4.120 -0.004 0.000 0.286 99 V C 0.302 176.478 176.094 0.136 0.000 1.026 99 V CA -0.720 61.661 62.300 0.135 0.000 0.868 99 V CB 1.193 33.132 31.823 0.193 0.000 0.982 99 V HN 0.858 nan 8.190 nan 0.000 0.443 100 I N 4.093 124.721 120.570 0.097 0.000 2.331 100 I HA 0.482 4.649 4.170 -0.004 0.000 0.292 100 I C 0.101 176.247 176.117 0.049 0.000 0.998 100 I CA -0.211 61.121 61.300 0.054 0.000 1.267 100 I CB 1.045 39.054 38.000 0.014 0.000 1.386 100 I HN 0.700 nan 8.210 nan 0.000 0.476 101 E N 6.822 127.010 120.200 -0.019 0.000 2.227 101 E HA 0.617 4.965 4.350 -0.004 0.000 0.282 101 E C -0.783 175.705 176.600 -0.186 0.000 1.015 101 E CA -0.697 55.603 56.400 -0.166 0.000 0.823 101 E CB 1.632 31.039 29.700 -0.488 0.000 1.081 101 E HN 0.694 nan 8.360 nan 0.000 0.396 102 A N 3.321 126.067 122.820 -0.123 0.000 2.374 102 A HA 0.195 4.512 4.320 -0.004 0.000 0.305 102 A C -0.645 176.923 177.584 -0.028 0.000 1.053 102 A CA -0.862 51.132 52.037 -0.072 0.000 0.726 102 A CB 1.122 20.105 19.000 -0.028 0.000 1.229 102 A HN 0.677 nan 8.150 nan 0.000 0.431 103 D N 2.561 122.941 120.400 -0.034 0.000 2.586 103 D HA -0.034 4.604 4.640 -0.004 0.000 0.234 103 D C 1.400 177.719 176.300 0.031 0.000 1.132 103 D CA 0.231 54.234 54.000 0.005 0.000 0.860 103 D CB 0.624 41.420 40.800 -0.007 0.000 1.159 103 D HN 0.573 nan 8.370 nan 0.000 0.490 104 L N 2.108 123.363 121.223 0.053 0.000 2.456 104 L HA -0.104 4.234 4.340 -0.004 0.000 0.224 104 L C 2.109 179.012 176.870 0.056 0.000 1.148 104 L CA 0.767 55.642 54.840 0.059 0.000 0.825 104 L CB -0.804 41.291 42.059 0.061 0.000 0.937 104 L HN 0.267 nan 8.230 nan 0.000 0.450 105 S N 0.187 115.912 115.700 0.042 0.000 2.423 105 S HA -0.085 4.383 4.470 -0.004 0.000 0.231 105 S C 1.582 176.209 174.600 0.045 0.000 1.014 105 S CA 0.880 59.103 58.200 0.040 0.000 0.965 105 S CB -0.968 62.248 63.200 0.027 0.000 0.785 105 S HN 0.290 nan 8.310 nan 0.000 0.495 106 V N 1.433 121.370 119.914 0.037 0.000 3.519 106 V HA 0.272 4.390 4.120 -0.004 0.000 0.272 106 V C 1.491 177.616 176.094 0.052 0.000 1.238 106 V CA 1.025 63.344 62.300 0.033 0.000 1.194 106 V CB -1.447 30.385 31.823 0.015 0.000 0.923 106 V HN 0.738 nan 8.190 nan 0.000 0.517 107 A N -1.249 121.622 122.820 0.085 0.000 2.504 107 A HA 0.699 5.016 4.320 -0.004 0.000 0.263 107 A C 1.612 179.295 177.584 0.166 0.000 0.885 107 A CA 0.523 52.650 52.037 0.149 0.000 1.086 107 A CB 0.038 19.142 19.000 0.174 0.000 1.203 107 A HN 0.380 nan 8.150 nan 0.000 0.496 108 A N 0.720 123.605 122.820 0.108 0.000 1.883 108 A HA -0.168 4.150 4.320 -0.004 0.000 0.217 108 A C 1.596 179.235 177.584 0.092 0.000 1.186 108 A CA 2.406 54.493 52.037 0.084 0.000 0.624 108 A CB -0.493 18.541 19.000 0.057 0.000 0.822 108 A HN 0.466 nan 8.150 nan 0.000 0.444 109 D N -1.504 118.962 120.400 0.109 0.000 2.084 109 D HA -0.079 4.559 4.640 -0.004 0.000 0.196 109 D C 1.600 177.986 176.300 0.143 0.000 0.985 109 D CA 1.348 55.412 54.000 0.108 0.000 0.826 109 D CB -0.319 40.545 40.800 0.107 0.000 0.978 109 D HN 0.377 nan 8.370 nan 0.000 0.456 110 F N 1.716 121.699 119.950 0.055 0.000 2.043 110 F HA -0.311 4.214 4.527 -0.004 0.000 0.297 110 F C 2.512 178.368 175.800 0.093 0.000 1.118 110 F CA 2.271 60.315 58.000 0.073 0.000 1.202 110 F CB -1.121 37.921 39.000 0.069 0.000 0.965 110 F HN 0.059 nan 8.300 nan 0.000 0.482 111 T N -1.149 113.406 114.554 0.002 0.000 2.720 111 T HA -0.206 4.142 4.350 -0.004 0.000 0.268 111 T C 2.125 176.776 174.700 -0.081 0.000 1.037 111 T CA 1.504 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 2.341 125.146 122.820 -0.026 0.000 1.877 112 A HA 0.116 4.434 4.320 -0.004 0.000 0.216 112 A C 2.807 180.376 177.584 -0.025 0.000 1.186 112 A CA 2.820 54.849 52.037 -0.013 0.000 0.620 112 A CB -1.491 17.515 19.000 0.011 0.000 0.822 112 A HN 0.778 nan 8.150 nan 0.000 0.443 113 K N -0.875 119.501 120.400 -0.039 0.000 2.113 113 K HA 0.056 4.374 4.320 -0.004 0.000 0.208 113 K C 2.333 178.921 176.600 -0.021 0.000 1.047 113 K CA 2.432 58.701 56.287 -0.031 0.000 0.928 113 K CB -2.028 30.469 32.500 -0.004 0.000 0.716 113 K HN 1.147 nan 8.250 nan 0.000 0.446 114 L N 0.193 121.371 121.223 -0.075 0.000 2.044 114 L HA 0.184 4.522 4.340 -0.004 0.000 0.205 114 L C 3.048 180.025 176.870 0.178 0.000 1.075 114 L CA 2.656 57.559 54.840 0.106 0.000 0.747 114 L CB -2.200 39.836 42.059 -0.038 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 4.295 4.340 -0.004 0.000 0.242 115 R C 2.170 178.500 176.300 0.051 0.000 1.145 115 R CA 3.172 59.306 56.100 0.056 0.000 0.984 115 R CB -1.712 28.591 30.300 0.005 0.000 0.869 115 R HN 0.981 nan 8.270 nan 0.000 0.455 116 E N -1.456 118.756 120.200 0.021 0.000 2.048 116 E HA 0.093 4.441 4.350 -0.004 0.000 0.193 116 E C 2.480 179.029 176.600 -0.086 0.000 0.956 116 E CA 1.223 57.609 56.400 -0.023 0.000 0.846 116 E CB -1.307 28.371 29.700 -0.037 0.000 0.827 116 E HN 0.768 nan 8.360 nan 0.000 0.466 117 Q N -0.868 118.821 119.800 -0.185 0.000 2.376 117 Q HA 0.038 4.376 4.340 -0.004 0.000 0.211 117 Q C 1.696 177.206 176.000 -0.817 0.000 0.986 117 Q CA 2.000 57.496 55.803 -0.513 0.000 0.886 117 Q CB -0.800 27.532 28.738 -0.678 0.000 0.927 117 Q HN 0.730 nan 8.270 nan 0.000 0.457 118 F N -2.877 117.079 119.950 0.011 0.000 2.925 118 F HA 0.463 4.988 4.527 -0.003 0.000 0.359 118 F C 1.561 177.403 175.800 0.070 0.000 1.038 118 F CA -0.155 57.861 58.000 0.026 0.000 1.130 118 F CB 0.791 39.794 39.000 0.005 0.000 1.093 118 F HN 0.277 nan 8.300 nan 0.000 0.561 119 G N 1.634 110.557 108.800 0.204 0.000 2.246 119 G HA2 -0.331 3.627 3.960 -0.004 0.000 0.273 119 G HA3 -0.331 3.627 3.960 -0.004 0.000 0.273 119 G C -0.361 174.676 174.900 0.227 0.000 1.055 119 G CA 0.016 45.207 45.100 0.153 0.000 0.851 119 G HN 0.277 nan 8.290 nan 0.000 0.500 120 F N 1.182 121.181 119.950 0.081 0.000 2.427 120 F HA 0.565 5.090 4.527 -0.004 0.000 0.348 120 F C -0.400 175.406 175.800 0.011 0.000 1.125 120 F CA -1.790 56.235 58.000 0.043 0.000 0.989 120 F CB 1.630 40.651 39.000 0.035 0.000 1.165 120 F HN 0.041 nan 8.300 nan 0.000 0.442 121 D N 4.300 124.422 120.400 -0.464 0.000 2.329 121 D HA 0.218 4.856 4.640 -0.004 0.000 0.232 121 D C -0.797 175.155 176.300 -0.579 0.000 1.088 121 D CA 0.338 54.115 54.000 -0.371 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 -0.344 0.000 2.907 122 T HA 0.274 4.622 4.350 -0.004 0.000 0.292 122 T C 0.579 175.241 174.700 -0.064 0.000 1.043 122 T CA -0.684 61.279 62.100 -0.228 0.000 1.003 122 T CB 1.296 70.147 68.868 -0.028 0.000 1.084 122 T HN 0.325 nan 8.240 nan 0.000 0.483 123 D N 2.851 123.233 120.400 -0.031 0.000 2.216 123 D HA 0.079 4.717 4.640 -0.004 0.000 0.208 123 D C 1.287 177.628 176.300 0.069 0.000 0.960 123 D CA 0.361 54.367 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 -1.483 118.186 119.600 0.114 0.000 2.990 124 M HA -0.221 4.257 4.480 -0.004 0.000 0.206 124 M C 0.692 177.076 176.300 0.140 0.000 0.594 124 M CA 0.800 56.199 55.300 0.165 0.000 0.787 124 M CB -1.443 31.260 32.600 0.171 0.000 2.812 124 M HN 0.230 nan 8.290 nan 0.000 0.300 125 K N -0.851 119.609 120.400 0.099 0.000 2.121 125 K HA 0.028 4.345 4.320 -0.004 0.000 0.203 125 K C 1.577 178.229 176.600 0.086 0.000 1.041 125 K CA 1.097 57.434 56.287 0.084 0.000 0.969 125 K CB -0.058 32.461 32.500 0.031 0.000 0.799 125 K HN 0.357 nan 8.250 nan 0.000 0.456 126 H N -0.204 118.806 119.070 -0.100 0.000 2.325 126 H HA -0.116 4.438 4.556 -0.004 0.000 0.293 126 H C -0.283 174.897 175.328 -0.247 0.000 1.106 126 H CA 1.593 57.474 56.048 -0.278 0.000 1.247 126 H CB 0.054 29.496 29.762 -0.532 0.000 1.359 126 H HN -0.088 nan 8.280 nan 0.000 0.488 127 F N -1.112 118.918 119.950 0.134 0.000 2.492 127 F HA 0.580 5.106 4.527 -0.002 0.000 0.327 127 F C 0.625 176.477 175.800 0.088 0.000 1.079 127 F CA -0.773 57.267 58.000 0.066 0.000 0.967 127 F CB 1.106 40.132 39.000 0.044 0.000 1.169 127 F HN 0.109 nan 8.300 nan 0.000 0.472 128 A N 2.742 125.730 122.820 0.280 0.000 2.259 128 A HA 0.721 5.038 4.320 -0.004 0.000 0.278 128 A C -0.475 177.221 177.584 0.186 0.000 1.107 128 A CA -0.393 51.767 52.037 0.205 0.000 0.828 128 A CB 0.248 19.327 19.000 0.131 0.000 1.111 128 A HN 0.689 nan 8.150 nan 0.000 0.498 129 I N 0.267 120.934 120.570 0.162 0.000 2.389 129 I HA 0.283 4.451 4.170 -0.004 0.000 0.288 129 I C -1.030 175.176 176.117 0.149 0.000 0.999 129 I CA -0.144 61.233 61.300 0.129 0.000 1.129 129 I CB 1.419 39.463 38.000 0.074 0.000 1.288 129 I HN 0.619 nan 8.210 nan 0.000 0.444 130 F N 5.539 125.478 119.950 -0.018 0.000 2.394 130 F HA 0.792 5.317 4.527 -0.003 0.000 0.340 130 F C 0.518 176.298 175.800 -0.032 0.000 1.105 130 F CA 0.105 58.084 58.000 -0.035 0.000 1.124 130 F CB 1.313 40.278 39.000 -0.058 0.000 1.145 130 F HN 0.477 nan 8.300 nan 0.000 0.505 131 G N 2.463 110.848 108.800 -0.692 0.000 2.490 131 G HA2 0.596 4.554 3.960 -0.004 0.000 0.308 131 G HA3 0.596 4.554 3.960 -0.004 0.000 0.308 131 G C -1.858 172.729 174.900 -0.522 0.000 1.286 131 G CA -0.478 44.334 45.100 -0.481 0.000 0.825 131 G HN 0.702 nan 8.290 nan 0.000 0.479 132 R N -1.965 118.364 120.500 -0.285 0.000 2.460 132 R HA 0.802 5.140 4.340 -0.004 0.000 0.303 132 R C 0.038 176.252 176.300 -0.144 0.000 0.968 132 R CA 0.114 56.089 56.100 -0.210 0.000 0.889 132 R CB 0.309 30.526 30.300 -0.139 0.000 1.123 132 R HN 2.211 nan 8.270 nan 0.000 0.455 133 C N 1.254 120.483 119.300 -0.118 0.000 2.369 133 C HA 0.817 5.275 4.460 -0.004 0.000 0.322 133 C C 1.424 176.381 174.990 -0.056 0.000 1.258 133 C CA 0.150 59.120 59.018 -0.079 0.000 1.487 133 C CB 1.030 28.728 27.740 -0.070 0.000 2.165 133 C HN 1.129 nan 8.230 nan 0.000 0.483 134 E N 1.855 122.028 120.200 -0.045 0.000 2.267 134 E HA 0.020 4.367 4.350 -0.004 0.000 0.197 134 E C 1.347 177.931 176.600 -0.026 0.000 0.998 134 E CA 1.941 58.321 56.400 -0.033 0.000 0.830 134 E CB -0.119 29.564 29.700 -0.028 0.000 0.751 134 E HN 1.134 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 4.468 4.470 -0.004 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