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 3og4_1_A DATA FIRST_RESID 22 DATA SEQUENCE SLSPQELASF KKARDALEES LKLKNWScSS PVFPGNWDLR LLQVRERPVA DATA SEQUENCE LEAELALTLK VLEAAAGPAL EDVLDQPLHT LHHILSQLQA CIQXXXXXXX DATA SEQUENCE XPRGRLHHWL HRLQEAPKKE SAGcLEASVT FNLFRLLTRD LKYVADGN 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 22 S HA 0.000 nan 4.470 nan 0.000 0.327 22 S C 0.000 174.634 174.600 0.057 0.000 1.055 22 S CA 0.000 58.224 58.200 0.039 0.000 1.107 22 S CB 0.000 63.220 63.200 0.034 0.000 0.593 23 L N 4.062 125.325 121.223 0.066 0.000 2.514 23 L HA 0.308 4.652 4.340 0.006 0.000 0.280 23 L C 1.184 178.113 176.870 0.097 0.000 1.223 23 L CA 0.721 55.622 54.840 0.101 0.000 0.864 23 L CB 0.583 42.718 42.059 0.127 0.000 1.118 23 L HN 0.780 nan 8.230 nan 0.000 0.494 24 S N 2.817 118.578 115.700 0.102 0.000 2.632 24 S HA 0.435 4.908 4.470 0.006 0.000 0.267 24 S C -1.840 172.814 174.600 0.090 0.000 1.276 24 S CA -1.081 57.167 58.200 0.080 0.000 0.998 24 S CB 1.017 64.255 63.200 0.063 0.000 0.953 24 S HN 0.485 nan 8.310 nan 0.000 0.547 25 P HA -0.121 nan 4.420 nan 0.000 0.216 25 P C 1.603 178.943 177.300 0.067 0.000 1.150 25 P CA 1.181 64.321 63.100 0.066 0.000 0.837 25 P CB 0.019 31.745 31.700 0.043 0.000 0.786 26 Q N -0.180 119.649 119.800 0.048 0.000 2.079 26 Q HA -0.189 4.154 4.340 0.006 0.000 0.200 26 Q C 2.029 178.044 176.000 0.025 0.000 0.974 26 Q CA 1.374 57.193 55.803 0.027 0.000 0.840 26 Q CB -0.200 28.544 28.738 0.010 0.000 0.898 26 Q HN 0.285 nan 8.270 nan 0.000 0.430 27 E N 0.125 120.356 120.200 0.052 0.000 2.051 27 E HA -0.181 4.173 4.350 0.006 0.000 0.192 27 E C 2.084 178.779 176.600 0.159 0.000 0.991 27 E CA 1.185 57.617 56.400 0.054 0.000 0.799 27 E CB -0.022 29.765 29.700 0.145 0.000 0.748 27 E HN 0.346 nan 8.360 nan 0.000 0.449 28 L N 0.444 121.818 121.223 0.253 0.000 2.093 28 L HA -0.144 4.200 4.340 0.006 0.000 0.208 28 L C 2.556 179.611 176.870 0.308 0.000 1.085 28 L CA 0.910 55.977 54.840 0.378 0.000 0.755 28 L CB -0.432 41.806 42.059 0.298 0.000 0.904 28 L HN 0.136 nan 8.230 nan 0.000 0.435 29 A N -0.696 122.221 122.820 0.161 0.000 1.940 29 A HA -0.260 4.064 4.320 0.006 0.000 0.219 29 A C 2.564 180.198 177.584 0.082 0.000 1.176 29 A CA 2.152 54.253 52.037 0.107 0.000 0.631 29 A CB -0.722 18.310 19.000 0.053 0.000 0.814 29 A HN 0.397 nan 8.150 nan 0.000 0.446 30 S N -1.310 114.396 115.700 0.011 0.000 2.356 30 S HA -0.127 4.347 4.470 0.006 0.000 0.223 30 S C 1.746 176.285 174.600 -0.101 0.000 1.032 30 S CA 1.551 59.685 58.200 -0.109 0.000 1.005 30 S CB -0.554 62.488 63.200 -0.263 0.000 0.867 30 S HN 0.431 nan 8.310 nan 0.000 0.449 31 F N 2.009 121.982 119.950 0.037 0.000 2.134 31 F HA 0.082 4.612 4.527 0.005 0.000 0.299 31 F C 2.428 178.305 175.800 0.128 0.000 1.097 31 F CA 1.462 59.445 58.000 -0.028 0.000 1.264 31 F CB -0.508 38.346 39.000 -0.243 0.000 1.001 31 F HN 0.225 nan 8.300 nan 0.000 0.479 32 K N 0.801 121.508 120.400 0.512 0.000 2.026 32 K HA -0.250 4.074 4.320 0.006 0.000 0.208 32 K C 2.277 178.996 176.600 0.198 0.000 1.048 32 K CA 1.641 58.177 56.287 0.415 0.000 0.929 32 K CB -0.206 32.438 32.500 0.239 0.000 0.713 32 K HN 0.139 nan 8.250 nan 0.000 0.439 33 K N -0.042 120.430 120.400 0.121 0.000 2.103 33 K HA -0.151 4.173 4.320 0.006 0.000 0.207 33 K C 1.914 178.537 176.600 0.039 0.000 1.048 33 K CA 1.301 57.620 56.287 0.055 0.000 0.930 33 K CB -0.133 32.378 32.500 0.019 0.000 0.716 33 K HN 0.243 nan 8.250 nan 0.000 0.444 34 A N 1.469 124.315 122.820 0.043 0.000 1.872 34 A HA -0.126 4.198 4.320 0.006 0.000 0.214 34 A C 2.154 179.750 177.584 0.019 0.000 1.187 34 A CA 1.019 53.066 52.037 0.016 0.000 0.614 34 A CB -0.555 18.451 19.000 0.009 0.000 0.826 34 A HN 0.213 nan 8.150 nan 0.000 0.442 35 R N 0.198 120.744 120.500 0.077 0.000 2.091 35 R HA -0.169 4.175 4.340 0.006 0.000 0.238 35 R C 1.283 177.588 176.300 0.007 0.000 1.136 35 R CA 2.102 58.232 56.100 0.050 0.000 0.959 35 R CB -0.700 29.738 30.300 0.229 0.000 0.856 35 R HN 0.492 nan 8.270 nan 0.000 0.437 36 D N 0.032 120.460 120.400 0.047 0.000 2.144 36 D HA -0.084 4.559 4.640 0.006 0.000 0.200 36 D C 1.718 178.015 176.300 -0.004 0.000 0.978 36 D CA 1.392 55.407 54.000 0.025 0.000 0.833 36 D CB -0.234 40.589 40.800 0.037 0.000 0.961 36 D HN 0.311 nan 8.370 nan 0.000 0.470 37 A N 0.618 123.432 122.820 -0.010 0.000 1.898 37 A HA -0.104 4.220 4.320 0.006 0.000 0.216 37 A C 2.365 179.919 177.584 -0.049 0.000 1.181 37 A CA 0.835 52.859 52.037 -0.022 0.000 0.620 37 A CB -0.766 18.221 19.000 -0.021 0.000 0.819 37 A HN 0.177 nan 8.150 nan 0.000 0.442 38 L N -0.557 120.617 121.223 -0.081 0.000 1.994 38 L HA -0.230 4.114 4.340 0.006 0.000 0.208 38 L C 2.666 179.428 176.870 -0.179 0.000 1.071 38 L CA 1.781 56.536 54.840 -0.142 0.000 0.745 38 L CB -0.656 41.287 42.059 -0.195 0.000 0.892 38 L HN 0.458 nan 8.230 nan 0.000 0.431 39 E N -0.225 119.865 120.200 -0.184 0.000 2.086 39 E HA -0.265 4.088 4.350 0.006 0.000 0.200 39 E C 2.132 178.714 176.600 -0.030 0.000 1.012 39 E CA 1.455 57.778 56.400 -0.129 0.000 0.812 39 E CB -0.118 29.571 29.700 -0.019 0.000 0.743 39 E HN 0.443 nan 8.360 nan 0.000 0.453 40 E N 0.245 120.437 120.200 -0.014 0.000 2.110 40 E HA -0.146 4.208 4.350 0.006 0.000 0.193 40 E C 2.256 178.864 176.600 0.013 0.000 0.988 40 E CA 1.341 57.750 56.400 0.014 0.000 0.804 40 E CB -0.324 29.383 29.700 0.011 0.000 0.745 40 E HN 0.247 nan 8.360 nan 0.000 0.458 41 S N 0.411 116.101 115.700 -0.017 0.000 2.428 41 S HA -0.047 4.427 4.470 0.006 0.000 0.230 41 S C 2.099 176.703 174.600 0.007 0.000 1.014 41 S CA 0.453 58.647 58.200 -0.009 0.000 0.957 41 S CB -0.368 62.813 63.200 -0.032 0.000 0.784 41 S HN 0.167 nan 8.310 nan 0.000 0.499 42 L N 0.686 121.893 121.223 -0.027 0.000 2.376 42 L HA 0.131 4.475 4.340 0.006 0.000 0.219 42 L C 2.372 179.373 176.870 0.217 0.000 1.133 42 L CA 0.809 55.646 54.840 -0.005 0.000 0.816 42 L CB -0.254 41.619 42.059 -0.309 0.000 0.933 42 L HN 0.290 nan 8.230 nan 0.000 0.449 43 K N -0.119 120.382 120.400 0.167 0.000 2.432 43 K HA 0.003 4.327 4.320 0.006 0.000 0.196 43 K C 1.614 178.301 176.600 0.145 0.000 1.038 43 K CA 0.701 57.102 56.287 0.190 0.000 0.986 43 K CB 0.180 32.759 32.500 0.132 0.000 0.782 43 K HN 0.349 nan 8.250 nan 0.000 0.485 44 L N 0.192 121.488 121.223 0.121 0.000 2.556 44 L HA 0.085 4.429 4.340 0.006 0.000 0.226 44 L C 0.349 177.280 176.870 0.102 0.000 1.089 44 L CA 0.173 55.066 54.840 0.089 0.000 0.864 44 L CB 0.278 42.372 42.059 0.059 0.000 1.067 44 L HN -0.024 nan 8.230 nan 0.000 0.477 45 K N 0.527 121.020 120.400 0.156 0.000 2.106 45 K HA 0.217 4.541 4.320 0.006 0.000 0.246 45 K C -0.240 176.484 176.600 0.206 0.000 0.987 45 K CA -0.737 55.653 56.287 0.171 0.000 0.904 45 K CB 0.943 33.557 32.500 0.190 0.000 1.071 45 K HN -0.216 nan 8.250 nan 0.000 0.453 46 N N 2.500 121.282 118.700 0.136 0.000 2.439 46 N HA 0.084 4.828 4.740 0.006 0.000 0.249 46 N C -0.841 174.754 175.510 0.142 0.000 1.003 46 N CA -0.559 52.529 53.050 0.064 0.000 0.942 46 N CB 0.467 38.962 38.487 0.013 0.000 1.115 46 N HN 0.695 nan 8.380 nan 0.000 0.505 47 W N 3.189 124.508 121.300 0.032 0.000 2.357 47 W HA 0.290 4.954 4.660 0.007 0.000 0.386 47 W C -0.489 176.054 176.519 0.039 0.000 0.889 47 W CA -0.790 56.578 57.345 0.038 0.000 2.425 47 W CB -1.416 28.077 29.460 0.054 0.000 1.244 47 W HN 0.355 nan 8.180 nan 0.000 0.646 48 S N 1.201 116.838 115.700 -0.104 0.000 2.573 48 S HA 0.307 4.781 4.470 0.006 0.000 0.277 48 S C 0.083 174.707 174.600 0.041 0.000 1.346 48 S CA 0.128 58.255 58.200 -0.121 0.000 1.034 48 S CB 1.115 64.228 63.200 -0.144 0.000 0.879 48 S HN 0.253 nan 8.310 nan 0.000 0.528 49 c N 2.395 121.023 118.600 0.048 0.000 2.456 49 c HA 0.617 5.190 4.570 0.006 0.000 0.325 49 c C 2.045 176.153 174.090 0.030 0.000 1.217 49 c CA -0.124 56.246 56.329 0.068 0.000 1.687 49 c CB 1.353 43.928 42.510 0.108 0.000 2.270 49 c HN 1.120 nan 8.230 nan 0.000 0.499 50 S N 0.934 116.650 115.700 0.026 0.000 2.406 50 S HA -0.006 4.468 4.470 0.006 0.000 0.228 50 S C 0.620 175.233 174.600 0.022 0.000 1.020 50 S CA 0.790 59.000 58.200 0.017 0.000 0.965 50 S CB -0.011 63.199 63.200 0.016 0.000 0.798 50 S HN 0.830 nan 8.310 nan 0.000 0.488 51 S N 1.508 117.225 115.700 0.028 0.000 2.572 51 S HA 0.627 5.101 4.470 0.006 0.000 0.274 51 S C -3.231 171.391 174.600 0.037 0.000 1.150 51 S CA -1.411 56.808 58.200 0.031 0.000 0.944 51 S CB 1.266 64.484 63.200 0.030 0.000 1.071 51 S HN 0.058 nan 8.310 nan 0.000 0.479 52 P HA 0.132 nan 4.420 nan 0.000 0.269 52 P C 0.804 178.117 177.300 0.020 0.000 1.209 52 P CA -0.444 62.692 63.100 0.061 0.000 0.776 52 P CB 0.554 32.297 31.700 0.072 0.000 0.876 53 V N 1.711 121.634 119.914 0.016 0.000 2.270 53 V HA -0.139 3.985 4.120 0.006 0.000 0.245 53 V C 0.982 176.896 176.094 -0.299 0.000 1.043 53 V CA 1.505 63.726 62.300 -0.133 0.000 1.014 53 V CB -0.783 30.958 31.823 -0.137 0.000 0.645 53 V HN 0.402 nan 8.190 nan 0.000 0.447 54 F N 0.362 120.181 119.950 -0.218 0.000 2.384 54 F HA 0.425 4.956 4.527 0.006 0.000 0.338 54 F C -1.866 173.815 175.800 -0.198 0.000 1.103 54 F CA -2.582 55.206 58.000 -0.354 0.000 1.157 54 F CB 0.009 38.703 39.000 -0.509 0.000 1.167 54 F HN -0.003 nan 8.300 nan 0.000 0.529 55 P HA 0.049 nan 4.420 nan 0.000 0.268 55 P C 0.722 178.071 177.300 0.080 0.000 1.208 55 P CA 0.178 63.279 63.100 0.003 0.000 0.777 55 P CB 0.654 32.260 31.700 -0.156 0.000 0.875 56 G N 2.076 110.937 108.800 0.101 0.000 2.448 56 G HA2 -0.217 3.747 3.960 0.006 0.000 0.219 56 G HA3 -0.217 3.747 3.960 0.006 0.000 0.219 56 G C 0.735 175.707 174.900 0.121 0.000 1.127 56 G CA 0.449 45.609 45.100 0.101 0.000 0.766 56 G HN 0.665 nan 8.290 nan 0.000 0.552 57 N N -1.031 117.764 118.700 0.158 0.000 2.275 57 N HA -0.015 4.729 4.740 0.006 0.000 0.236 57 N C 0.286 175.904 175.510 0.180 0.000 1.154 57 N CA -1.232 51.929 53.050 0.185 0.000 0.866 57 N CB -0.479 38.143 38.487 0.224 0.000 1.093 57 N HN 0.412 nan 8.380 nan 0.000 0.515 58 W N 2.226 123.423 121.300 -0.172 0.000 2.534 58 W HA 0.115 4.779 4.660 0.006 0.000 0.340 58 W C -1.145 175.318 176.519 -0.094 0.000 1.352 58 W CA 0.866 57.961 57.345 -0.417 0.000 1.305 58 W CB 0.069 29.328 29.460 -0.335 0.000 1.299 58 W HN 0.179 nan 8.180 nan 0.000 0.572 59 D N 5.702 125.857 120.400 -0.408 0.000 2.633 59 D HA 0.042 4.685 4.640 0.006 0.000 0.198 59 D C 0.554 176.812 176.300 -0.069 0.000 1.273 59 D CA -0.509 53.402 54.000 -0.148 0.000 0.830 59 D CB 0.446 41.284 40.800 0.063 0.000 1.771 59 D HN 0.347 nan 8.370 nan 0.000 0.547 60 L N 2.792 123.946 121.223 -0.116 0.000 2.353 60 L HA -0.021 4.323 4.340 0.006 0.000 0.220 60 L C 2.158 179.024 176.870 -0.007 0.000 1.133 60 L CA 0.680 55.490 54.840 -0.049 0.000 0.798 60 L CB -0.156 41.903 42.059 -0.001 0.000 0.922 60 L HN 0.292 nan 8.230 nan 0.000 0.445 61 R N 0.016 120.515 120.500 -0.001 0.000 2.237 61 R HA -0.049 4.295 4.340 0.006 0.000 0.219 61 R C 1.944 178.217 176.300 -0.044 0.000 1.080 61 R CA 0.671 56.738 56.100 -0.055 0.000 0.995 61 R CB -0.119 30.119 30.300 -0.103 0.000 0.875 61 R HN 0.374 nan 8.270 nan 0.000 0.462 62 L N 0.681 121.897 121.223 -0.012 0.000 2.610 62 L HA 0.066 4.410 4.340 0.006 0.000 0.232 62 L C 0.453 177.232 176.870 -0.152 0.000 1.149 62 L CA 0.370 55.176 54.840 -0.057 0.000 0.872 62 L CB 0.025 42.086 42.059 0.003 0.000 0.992 62 L HN 0.098 nan 8.230 nan 0.000 0.447 63 L N -0.836 120.312 121.223 -0.125 0.000 2.322 63 L HA 0.309 4.653 4.340 0.006 0.000 0.269 63 L C 0.158 176.976 176.870 -0.086 0.000 1.012 63 L CA -0.936 53.821 54.840 -0.139 0.000 0.815 63 L CB 1.319 43.307 42.059 -0.118 0.000 1.295 63 L HN -0.029 nan 8.230 nan 0.000 0.438 64 Q N 0.521 120.275 119.800 -0.077 0.000 2.428 64 Q HA 0.017 4.361 4.340 0.006 0.000 0.276 64 Q C 1.158 177.136 176.000 -0.037 0.000 1.059 64 Q CA -0.000 55.771 55.803 -0.052 0.000 0.923 64 Q CB 1.115 29.826 28.738 -0.045 0.000 1.283 64 Q HN 0.476 nan 8.270 nan 0.000 0.447 65 V N 2.872 122.769 119.914 -0.029 0.000 2.332 65 V HA -0.308 3.815 4.120 0.006 0.000 0.248 65 V C 2.172 178.262 176.094 -0.007 0.000 1.055 65 V CA 2.071 64.361 62.300 -0.017 0.000 1.038 65 V CB -0.436 31.378 31.823 -0.016 0.000 0.651 65 V HN 0.696 nan 8.190 nan 0.000 0.450 66 R N -0.224 120.271 120.500 -0.009 0.000 2.193 66 R HA -0.135 4.209 4.340 0.006 0.000 0.229 66 R C 2.071 178.373 176.300 0.004 0.000 1.110 66 R CA 1.265 57.364 56.100 -0.002 0.000 0.988 66 R CB -0.199 30.098 30.300 -0.005 0.000 0.871 66 R HN 0.652 nan 8.270 nan 0.000 0.458 67 E N 0.091 120.289 120.200 -0.002 0.000 2.318 67 E HA -0.023 4.331 4.350 0.006 0.000 0.193 67 E C 1.837 178.450 176.600 0.022 0.000 0.998 67 E CA 0.108 56.511 56.400 0.006 0.000 0.859 67 E CB 0.190 29.881 29.700 -0.016 0.000 0.812 67 E HN 0.267 nan 8.360 nan 0.000 0.492 68 R N 0.853 121.363 120.500 0.016 0.000 2.080 68 R HA -0.129 4.215 4.340 0.006 0.000 0.236 68 R C -0.584 175.748 176.300 0.054 0.000 1.137 68 R CA 1.587 57.704 56.100 0.030 0.000 0.943 68 R CB -1.353 28.962 30.300 0.026 0.000 0.846 68 R HN 0.130 nan 8.270 nan 0.000 0.431 69 P HA -0.122 nan 4.420 nan 0.000 0.218 69 P C 1.271 178.609 177.300 0.064 0.000 1.148 69 P CA 1.128 64.258 63.100 0.050 0.000 0.822 69 P CB 0.024 31.744 31.700 0.032 0.000 0.784 70 V N -0.010 119.944 119.914 0.066 0.000 2.358 70 V HA -0.211 3.913 4.120 0.006 0.000 0.246 70 V C 2.494 178.667 176.094 0.131 0.000 1.047 70 V CA 2.083 64.431 62.300 0.081 0.000 1.035 70 V CB -1.855 30.009 31.823 0.070 0.000 0.658 70 V HN 0.101 nan 8.190 nan 0.000 0.452 71 A N 0.283 123.198 122.820 0.158 0.000 1.877 71 A HA -0.181 4.143 4.320 0.006 0.000 0.216 71 A C 2.179 179.962 177.584 0.332 0.000 1.186 71 A CA 2.051 54.252 52.037 0.272 0.000 0.620 71 A CB -0.608 18.500 19.000 0.180 0.000 0.822 71 A HN 0.453 nan 8.150 nan 0.000 0.443 72 L N 0.241 121.597 121.223 0.222 0.000 2.083 72 L HA -0.161 4.183 4.340 0.006 0.000 0.209 72 L C 2.253 179.216 176.870 0.155 0.000 1.083 72 L CA 2.730 57.695 54.840 0.207 0.000 0.752 72 L CB -0.638 41.494 42.059 0.122 0.000 0.899 72 L HN 0.625 nan 8.230 nan 0.000 0.433 73 E N -0.583 119.686 120.200 0.114 0.000 2.077 73 E HA -0.240 4.113 4.350 0.006 0.000 0.193 73 E C 2.080 178.724 176.600 0.073 0.000 0.989 73 E CA 1.192 57.633 56.400 0.068 0.000 0.800 73 E CB -0.187 29.541 29.700 0.048 0.000 0.746 73 E HN 0.617 nan 8.360 nan 0.000 0.452 74 A N 1.602 124.491 122.820 0.115 0.000 1.902 74 A HA -0.257 4.067 4.320 0.006 0.000 0.217 74 A C 2.011 179.633 177.584 0.063 0.000 1.181 74 A CA 1.865 53.956 52.037 0.090 0.000 0.623 74 A CB -0.725 18.356 19.000 0.136 0.000 0.818 74 A HN 0.583 nan 8.150 nan 0.000 0.443 75 E N -0.188 120.098 120.200 0.144 0.000 2.107 75 E HA -0.097 4.257 4.350 0.006 0.000 0.191 75 E C 1.927 178.570 176.600 0.071 0.000 0.982 75 E CA 0.941 57.409 56.400 0.114 0.000 0.809 75 E CB -0.475 29.382 29.700 0.261 0.000 0.756 75 E HN 0.532 nan 8.360 nan 0.000 0.459 76 L N 0.966 122.225 121.223 0.060 0.000 2.012 76 L HA -0.193 4.151 4.340 0.006 0.000 0.210 76 L C 2.783 179.641 176.870 -0.019 0.000 1.073 76 L CA 1.384 56.229 54.840 0.008 0.000 0.748 76 L CB -0.485 41.575 42.059 0.000 0.000 0.891 76 L HN 0.328 nan 8.230 nan 0.000 0.431 77 A N -0.459 122.349 122.820 -0.022 0.000 1.933 77 A HA -0.241 4.083 4.320 0.006 0.000 0.218 77 A C 2.132 179.688 177.584 -0.046 0.000 1.175 77 A CA 1.752 53.762 52.037 -0.045 0.000 0.628 77 A CB -0.672 18.306 19.000 -0.038 0.000 0.814 77 A HN 0.369 nan 8.150 nan 0.000 0.444 78 L N -0.322 120.874 121.223 -0.046 0.000 2.056 78 L HA -0.079 4.265 4.340 0.006 0.000 0.207 78 L C 2.392 179.237 176.870 -0.041 0.000 1.078 78 L CA 2.813 57.613 54.840 -0.066 0.000 0.749 78 L CB -1.204 40.781 42.059 -0.123 0.000 0.901 78 L HN 0.345 nan 8.230 nan 0.000 0.433 79 T N 0.090 114.633 114.554 -0.017 0.000 2.684 79 T HA -0.199 4.154 4.350 0.006 0.000 0.267 79 T C 1.978 176.668 174.700 -0.017 0.000 1.036 79 T CA 2.040 64.131 62.100 -0.016 0.000 1.148 79 T CB -0.375 68.480 68.868 -0.022 0.000 0.863 79 T HN 0.301 nan 8.240 nan 0.000 0.436 80 L N 0.537 121.749 121.223 -0.019 0.000 2.027 80 L HA -0.083 4.261 4.340 0.006 0.000 0.206 80 L C 2.791 179.659 176.870 -0.002 0.000 1.074 80 L CA 1.372 56.209 54.840 -0.005 0.000 0.745 80 L CB -0.462 41.561 42.059 -0.061 0.000 0.898 80 L HN 0.183 nan 8.230 nan 0.000 0.433 81 K N 0.009 120.395 120.400 -0.024 0.000 2.044 81 K HA -0.211 4.112 4.320 0.006 0.000 0.210 81 K C 1.958 178.547 176.600 -0.019 0.000 1.049 81 K CA 1.963 58.237 56.287 -0.022 0.000 0.927 81 K CB -0.086 32.392 32.500 -0.037 0.000 0.713 81 K HN 0.119 nan 8.250 nan 0.000 0.443 82 V N 1.531 121.429 119.914 -0.027 0.000 2.323 82 V HA -0.224 3.900 4.120 0.006 0.000 0.244 82 V C 2.340 178.418 176.094 -0.027 0.000 1.041 82 V CA 1.478 63.759 62.300 -0.032 0.000 1.025 82 V CB -0.318 31.480 31.823 -0.042 0.000 0.656 82 V HN 0.307 nan 8.190 nan 0.000 0.451 83 L N -0.306 120.904 121.223 -0.021 0.000 2.141 83 L HA -0.132 4.211 4.340 0.006 0.000 0.209 83 L C 2.438 179.308 176.870 -0.000 0.000 1.094 83 L CA 1.363 56.193 54.840 -0.016 0.000 0.763 83 L CB -0.621 41.435 42.059 -0.004 0.000 0.908 83 L HN 0.392 nan 8.230 nan 0.000 0.437 84 E N 0.170 120.380 120.200 0.017 0.000 2.409 84 E HA -0.136 4.218 4.350 0.006 0.000 0.198 84 E C 1.837 178.442 176.600 0.009 0.000 1.024 84 E CA 0.806 57.222 56.400 0.027 0.000 0.861 84 E CB 0.033 29.766 29.700 0.054 0.000 0.788 84 E HN 0.486 nan 8.360 nan 0.000 0.521 85 A N 0.926 123.744 122.820 -0.003 0.000 2.303 85 A HA 0.410 4.733 4.320 0.006 0.000 0.217 85 A C 1.097 178.673 177.584 -0.014 0.000 1.205 85 A CA 0.056 52.089 52.037 -0.008 0.000 0.875 85 A CB 0.310 19.304 19.000 -0.010 0.000 0.910 85 A HN 0.172 nan 8.150 nan 0.000 0.501 86 A N 0.762 123.571 122.820 -0.020 0.000 2.580 86 A HA 0.447 4.771 4.320 0.006 0.000 0.244 86 A C 0.768 178.340 177.584 -0.020 0.000 1.045 86 A CA 0.545 52.566 52.037 -0.027 0.000 0.761 86 A CB -0.469 18.510 19.000 -0.036 0.000 0.962 86 A HN 1.303 nan 8.150 nan 0.000 0.512 87 A N 2.625 125.434 122.820 -0.018 0.000 2.316 87 A HA 0.770 5.094 4.320 0.006 0.000 0.284 87 A C 0.930 178.507 177.584 -0.013 0.000 1.115 87 A CA 0.396 52.425 52.037 -0.013 0.000 0.812 87 A CB 0.081 19.077 19.000 -0.008 0.000 1.064 87 A HN 2.900 nan 8.150 nan 0.000 0.489 88 G N 2.187 110.980 108.800 -0.011 0.000 2.719 88 G HA2 0.001 3.965 3.960 0.006 0.000 0.686 88 G HA3 0.001 3.965 3.960 0.006 0.000 0.686 88 G C -1.904 172.987 174.900 -0.014 0.000 1.201 88 G CA -0.276 44.817 45.100 -0.011 0.000 0.768 88 G HN 0.504 nan 8.290 nan 0.000 0.629 89 P HA -0.113 nan 4.420 nan 0.000 0.214 89 P C 2.434 179.723 177.300 -0.019 0.000 1.163 89 P CA 3.019 66.109 63.100 -0.016 0.000 0.889 89 P CB -0.011 31.681 31.700 -0.014 0.000 0.790 90 A N -0.542 122.268 122.820 -0.017 0.000 1.896 90 A HA -0.239 4.085 4.320 0.006 0.000 0.220 90 A C 2.294 179.864 177.584 -0.023 0.000 1.206 90 A CA 2.028 54.054 52.037 -0.018 0.000 0.647 90 A CB -1.760 17.231 19.000 -0.015 0.000 0.828 90 A HN 0.134 nan 8.150 nan 0.000 0.455 91 L N -1.263 119.946 121.223 -0.024 0.000 2.109 91 L HA -0.162 4.182 4.340 0.006 0.000 0.207 91 L C 2.618 179.470 176.870 -0.029 0.000 1.086 91 L CA 1.457 56.280 54.840 -0.029 0.000 0.760 91 L CB -0.647 41.393 42.059 -0.031 0.000 0.910 91 L HN 0.500 nan 8.230 nan 0.000 0.437 92 E N 0.185 120.370 120.200 -0.026 0.000 2.085 92 E HA -0.239 4.115 4.350 0.006 0.000 0.194 92 E C 1.722 178.302 176.600 -0.034 0.000 0.994 92 E CA 1.409 57.793 56.400 -0.027 0.000 0.801 92 E CB -0.086 29.600 29.700 -0.023 0.000 0.743 92 E HN 0.438 nan 8.360 nan 0.000 0.453 93 D N 0.368 120.747 120.400 -0.034 0.000 2.106 93 D HA -0.152 4.492 4.640 0.006 0.000 0.191 93 D C 1.970 178.242 176.300 -0.047 0.000 0.997 93 D CA 0.889 54.866 54.000 -0.039 0.000 0.834 93 D CB -0.381 40.398 40.800 -0.034 0.000 0.956 93 D HN 0.027 nan 8.370 nan 0.000 0.448 94 V N 0.345 120.233 119.914 -0.042 0.000 2.871 94 V HA -0.041 4.083 4.120 0.006 0.000 0.256 94 V C 2.027 178.086 176.094 -0.059 0.000 1.082 94 V CA 0.706 62.977 62.300 -0.047 0.000 1.105 94 V CB -0.053 31.749 31.823 -0.035 0.000 0.713 94 V HN 0.140 nan 8.190 nan 0.000 0.473 95 L N -0.372 120.821 121.223 -0.050 0.000 2.509 95 L HA 0.047 4.391 4.340 0.006 0.000 0.222 95 L C 2.178 179.016 176.870 -0.054 0.000 1.123 95 L CA 0.764 55.577 54.840 -0.046 0.000 0.856 95 L CB -0.370 41.673 42.059 -0.027 0.000 0.985 95 L HN 0.339 nan 8.230 nan 0.000 0.456 96 D N 0.544 120.906 120.400 -0.062 0.000 2.087 96 D HA -0.278 4.365 4.640 0.006 0.000 0.192 96 D C 2.046 178.300 176.300 -0.076 0.000 0.993 96 D CA 1.666 55.625 54.000 -0.067 0.000 0.828 96 D CB 0.297 41.052 40.800 -0.075 0.000 0.968 96 D HN 0.196 nan 8.370 nan 0.000 0.448 97 Q N 0.069 119.804 119.800 -0.109 0.000 2.083 97 Q HA -0.000 4.343 4.340 0.006 0.000 0.198 97 Q C -1.123 174.781 176.000 -0.161 0.000 0.969 97 Q CA 1.541 57.269 55.803 -0.125 0.000 0.838 97 Q CB -0.975 27.669 28.738 -0.157 0.000 0.900 97 Q HN 0.244 nan 8.270 nan 0.000 0.436 98 P HA -0.173 nan 4.420 nan 0.000 0.215 98 P C 0.972 178.256 177.300 -0.027 0.000 1.157 98 P CA 1.289 64.144 63.100 -0.409 0.000 0.874 98 P CB -0.129 31.397 31.700 -0.290 0.000 0.790 99 L N -2.061 119.178 121.223 0.028 0.000 2.079 99 L HA -0.240 4.103 4.340 0.006 0.000 0.210 99 L C 2.619 179.569 176.870 0.133 0.000 1.081 99 L CA 1.640 56.550 54.840 0.117 0.000 0.752 99 L CB -0.968 41.127 42.059 0.060 0.000 0.896 99 L HN 0.101 nan 8.230 nan 0.000 0.433 100 H N -0.365 118.673 119.070 -0.054 0.000 2.357 100 H HA -0.134 4.425 4.556 0.006 0.000 0.301 100 H C 2.215 177.583 175.328 0.066 0.000 1.082 100 H CA 2.076 58.086 56.048 -0.063 0.000 1.342 100 H CB 0.065 29.765 29.762 -0.103 0.000 1.389 100 H HN 0.089 nan 8.280 nan 0.000 0.511 101 T N 0.872 115.488 114.554 0.102 0.000 2.821 101 T HA -0.091 4.263 4.350 0.006 0.000 0.267 101 T C 2.213 177.049 174.700 0.227 0.000 1.046 101 T CA 1.258 63.448 62.100 0.150 0.000 1.139 101 T CB -0.250 68.708 68.868 0.150 0.000 0.871 101 T HN 0.231 nan 8.240 nan 0.000 0.454 102 L N 0.101 121.483 121.223 0.265 0.000 2.046 102 L HA -0.144 4.200 4.340 0.006 0.000 0.208 102 L C 2.690 179.645 176.870 0.142 0.000 1.077 102 L CA 1.473 56.437 54.840 0.206 0.000 0.747 102 L CB -0.690 41.492 42.059 0.204 0.000 0.896 102 L HN 0.446 nan 8.230 nan 0.000 0.432 103 H N -1.683 117.397 119.070 0.016 0.000 2.352 103 H HA -0.238 4.322 4.556 0.006 0.000 0.299 103 H C 2.294 177.615 175.328 -0.011 0.000 1.097 103 H CA 2.032 58.071 56.048 -0.015 0.000 1.311 103 H CB 0.081 29.813 29.762 -0.049 0.000 1.377 103 H HN 0.407 nan 8.280 nan 0.000 0.504 104 H N 0.698 119.768 119.070 0.000 0.000 2.357 104 H HA -0.041 4.517 4.556 0.004 0.000 0.301 104 H C 2.307 177.631 175.328 -0.007 0.000 1.082 104 H CA 1.281 57.303 56.048 -0.042 0.000 1.342 104 H CB -0.261 29.443 29.762 -0.097 0.000 1.389 104 H HN 0.210 nan 8.280 nan 0.000 0.511 105 I N -0.384 120.160 120.570 -0.044 0.000 2.179 105 I HA -0.237 3.937 4.170 0.006 0.000 0.242 105 I C 2.291 178.350 176.117 -0.098 0.000 1.088 105 I CA 1.004 62.248 61.300 -0.094 0.000 1.357 105 I CB -0.292 37.703 38.000 -0.009 0.000 1.051 105 I HN 0.278 nan 8.210 nan 0.000 0.409 106 L N 1.102 122.287 121.223 -0.063 0.000 1.989 106 L HA -0.256 4.088 4.340 0.006 0.000 0.211 106 L C 2.814 179.638 176.870 -0.077 0.000 1.071 106 L CA 2.499 57.298 54.840 -0.068 0.000 0.749 106 L CB -0.883 41.121 42.059 -0.090 0.000 0.890 106 L HN 0.392 nan 8.230 nan 0.000 0.431 107 S N -1.482 114.168 115.700 -0.083 0.000 2.382 107 S HA -0.259 4.215 4.470 0.006 0.000 0.228 107 S C 1.860 176.405 174.600 -0.092 0.000 1.027 107 S CA 1.299 59.459 58.200 -0.068 0.000 0.991 107 S CB -0.768 62.414 63.200 -0.031 0.000 0.823 107 S HN 0.681 nan 8.310 nan 0.000 0.469 108 Q N 0.370 120.070 119.800 -0.167 0.000 2.119 108 Q HA 0.013 4.357 4.340 0.006 0.000 0.201 108 Q C 2.267 178.215 176.000 -0.086 0.000 0.972 108 Q CA 1.262 56.971 55.803 -0.157 0.000 0.847 108 Q CB -0.429 28.154 28.738 -0.258 0.000 0.903 108 Q HN 0.538 nan 8.270 nan 0.000 0.433 109 L N 1.113 122.291 121.223 -0.075 0.000 2.046 109 L HA -0.213 4.131 4.340 0.006 0.000 0.208 109 L C 1.915 178.770 176.870 -0.025 0.000 1.077 109 L CA 1.855 56.672 54.840 -0.038 0.000 0.747 109 L CB -0.351 41.692 42.059 -0.027 0.000 0.896 109 L HN 0.145 nan 8.230 nan 0.000 0.432 110 Q N -0.711 119.072 119.800 -0.030 0.000 2.369 110 Q HA 0.049 4.393 4.340 0.006 0.000 0.206 110 Q C 1.755 177.746 176.000 -0.014 0.000 0.963 110 Q CA 0.896 56.688 55.803 -0.018 0.000 0.894 110 Q CB -0.190 28.536 28.738 -0.020 0.000 0.965 110 Q HN 0.661 nan 8.270 nan 0.000 0.475 111 A N -0.871 121.937 122.820 -0.020 0.000 2.302 111 A HA 0.055 4.379 4.320 0.006 0.000 0.219 111 A C 1.297 178.875 177.584 -0.009 0.000 1.243 111 A CA 0.053 52.082 52.037 -0.013 0.000 0.856 111 A CB -0.026 18.965 19.000 -0.015 0.000 0.893 111 A HN 0.379 nan 8.150 nan 0.000 0.491 112 C N -0.820 118.475 119.300 -0.009 0.000 3.642 112 C HA 0.397 4.861 4.460 0.006 0.000 0.305 112 C C 0.593 175.584 174.990 0.001 0.000 1.492 112 C CA -0.501 58.514 59.018 -0.004 0.000 1.809 112 C CB -0.822 26.915 27.740 -0.005 0.000 2.639 112 C HN 0.523 nan 8.230 nan 0.000 0.672 113 I N 2.777 123.348 120.570 0.001 0.000 2.363 113 I HA 0.139 4.312 4.170 0.006 0.000 0.292 113 I C 0.674 176.795 176.117 0.006 0.000 1.075 113 I CA 0.738 62.041 61.300 0.006 0.000 1.333 113 I CB 0.123 38.128 38.000 0.008 0.000 1.415 113 I HN 0.492 nan 8.210 nan 0.000 0.502 124 R N 0.792 121.191 120.500 -0.168 0.000 2.255 124 R HA 0.731 5.075 4.340 0.006 0.000 0.326 124 R C -0.070 176.170 176.300 -0.100 0.000 0.986 124 R CA -0.190 55.744 56.100 -0.277 0.000 0.847 124 R CB 1.351 31.256 30.300 -0.659 0.000 1.111 124 R HN 0.039 nan 8.270 nan 0.000 0.452 125 G N 2.201 111.004 108.800 0.004 0.000 3.137 125 G HA2 0.099 4.063 3.960 0.006 0.000 0.196 125 G HA3 0.099 4.063 3.960 0.006 0.000 0.196 125 G C -0.118 174.867 174.900 0.142 0.000 1.135 125 G CA -0.631 44.517 45.100 0.079 0.000 0.803 125 G HN 0.581 nan 8.290 nan 0.000 0.619 126 R N -0.873 119.589 120.500 -0.064 0.000 2.080 126 R HA -0.075 4.269 4.340 0.006 0.000 0.236 126 R C 2.551 178.653 176.300 -0.331 0.000 1.137 126 R CA 2.120 58.029 56.100 -0.318 0.000 0.943 126 R CB -0.602 29.336 30.300 -0.604 0.000 0.846 126 R HN 0.315 nan 8.270 nan 0.000 0.431 127 L N 0.836 121.942 121.223 -0.195 0.000 1.990 127 L HA -0.263 4.081 4.340 0.006 0.000 0.213 127 L C 2.506 179.446 176.870 0.116 0.000 1.072 127 L CA 2.395 57.222 54.840 -0.023 0.000 0.755 127 L CB -1.007 41.053 42.059 0.003 0.000 0.889 127 L HN 0.396 nan 8.230 nan 0.000 0.432 128 H N -1.271 117.801 119.070 0.004 0.000 2.319 128 H HA -0.234 4.326 4.556 0.006 0.000 0.299 128 H C 2.208 177.552 175.328 0.027 0.000 1.092 128 H CA 2.542 58.581 56.048 -0.014 0.000 1.302 128 H CB -0.186 29.504 29.762 -0.120 0.000 1.373 128 H HN 0.590 nan 8.280 nan 0.000 0.497 129 H N -1.140 118.006 119.070 0.126 0.000 2.353 129 H HA -0.155 4.405 4.556 0.006 0.000 0.300 129 H C 2.058 177.566 175.328 0.301 0.000 1.090 129 H CA 1.761 57.897 56.048 0.147 0.000 1.327 129 H CB -0.178 29.687 29.762 0.171 0.000 1.383 129 H HN 0.393 nan 8.280 nan 0.000 0.508 130 W N 0.763 122.198 121.300 0.225 0.000 2.358 130 W HA -0.100 4.563 4.660 0.005 0.000 0.303 130 W C 2.114 178.729 176.519 0.160 0.000 1.208 130 W CA 0.777 58.268 57.345 0.243 0.000 1.274 130 W CB -1.041 28.618 29.460 0.332 0.000 1.138 130 W HN 0.199 nan 8.180 nan 0.000 0.515 131 L N -1.043 120.379 121.223 0.331 0.000 2.012 131 L HA -0.288 4.056 4.340 0.006 0.000 0.210 131 L C 2.436 179.333 176.870 0.046 0.000 1.073 131 L CA 2.068 56.998 54.840 0.150 0.000 0.748 131 L CB -1.297 40.812 42.059 0.083 0.000 0.891 131 L HN 0.032 nan 8.230 nan 0.000 0.431 132 H N 0.115 119.125 119.070 -0.100 0.000 2.319 132 H HA -0.207 4.352 4.556 0.006 0.000 0.299 132 H C 2.487 177.787 175.328 -0.047 0.000 1.092 132 H CA 1.963 57.936 56.048 -0.125 0.000 1.302 132 H CB 0.039 29.673 29.762 -0.214 0.000 1.373 132 H HN 0.048 nan 8.280 nan 0.000 0.497 133 R N 0.042 120.595 120.500 0.089 0.000 2.091 133 R HA -0.117 4.227 4.340 0.006 0.000 0.238 133 R C 2.234 178.439 176.300 -0.158 0.000 1.136 133 R CA 1.710 57.809 56.100 -0.002 0.000 0.959 133 R CB -0.227 30.104 30.300 0.053 0.000 0.856 133 R HN 0.401 nan 8.270 nan 0.000 0.437 134 L N 0.601 121.710 121.223 -0.190 0.000 2.109 134 L HA -0.170 4.173 4.340 0.006 0.000 0.207 134 L C 2.758 179.492 176.870 -0.227 0.000 1.086 134 L CA 1.387 56.047 54.840 -0.301 0.000 0.760 134 L CB -0.582 41.276 42.059 -0.335 0.000 0.910 134 L HN 0.363 nan 8.230 nan 0.000 0.437 135 Q N -0.099 119.586 119.800 -0.193 0.000 2.119 135 Q HA -0.179 4.165 4.340 0.006 0.000 0.201 135 Q C 1.710 177.585 176.000 -0.209 0.000 0.972 135 Q CA 1.239 56.932 55.803 -0.184 0.000 0.847 135 Q CB -0.102 28.531 28.738 -0.174 0.000 0.903 135 Q HN 0.325 nan 8.270 nan 0.000 0.433 136 E N 0.686 120.721 120.200 -0.274 0.000 2.299 136 E HA 0.010 4.364 4.350 0.006 0.000 0.193 136 E C 1.977 178.490 176.600 -0.146 0.000 0.998 136 E CA 0.828 57.087 56.400 -0.236 0.000 0.851 136 E CB -0.042 29.475 29.700 -0.305 0.000 0.795 136 E HN 0.532 nan 8.360 nan 0.000 0.492 137 A N 2.156 124.885 122.820 -0.152 0.000 1.883 137 A HA -0.130 4.193 4.320 0.006 0.000 0.217 137 A C -0.303 177.228 177.584 -0.090 0.000 1.186 137 A CA 1.314 53.279 52.037 -0.121 0.000 0.624 137 A CB -1.520 17.379 19.000 -0.169 0.000 0.822 137 A HN 0.158 nan 8.150 nan 0.000 0.444 138 P HA -0.122 nan 4.420 nan 0.000 0.222 138 P C 0.928 178.198 177.300 -0.050 0.000 1.147 138 P CA 1.308 64.368 63.100 -0.068 0.000 0.790 138 P CB -0.041 31.616 31.700 -0.072 0.000 0.780 139 K N -0.409 119.956 120.400 -0.057 0.000 2.243 139 K HA 0.028 4.352 4.320 0.006 0.000 0.201 139 K C 1.660 178.243 176.600 -0.028 0.000 1.051 139 K CA 0.902 57.164 56.287 -0.041 0.000 0.970 139 K CB 0.033 32.504 32.500 -0.048 0.000 0.755 139 K HN 0.207 nan 8.250 nan 0.000 0.465 140 K N 0.141 120.523 120.400 -0.030 0.000 2.370 140 K HA 0.114 4.438 4.320 0.006 0.000 0.194 140 K C 0.278 176.875 176.600 -0.004 0.000 1.070 140 K CA 0.313 56.592 56.287 -0.014 0.000 0.998 140 K CB 0.700 33.191 32.500 -0.014 0.000 0.911 140 K HN 0.014 nan 8.250 nan 0.000 0.533 141 E N 1.393 121.589 120.200 -0.007 0.000 2.249 141 E HA 0.161 4.515 4.350 0.006 0.000 0.263 141 E C -0.279 176.331 176.600 0.018 0.000 0.950 141 E CA -0.396 56.011 56.400 0.011 0.000 0.827 141 E CB 1.706 31.416 29.700 0.015 0.000 1.220 141 E HN 0.039 nan 8.360 nan 0.000 0.411 142 S N -0.310 115.413 115.700 0.038 0.000 2.596 142 S HA 0.263 4.737 4.470 0.006 0.000 0.260 142 S C 1.136 175.760 174.600 0.040 0.000 1.336 142 S CA 0.047 58.272 58.200 0.042 0.000 0.993 142 S CB 1.051 64.289 63.200 0.063 0.000 0.923 142 S HN 0.593 nan 8.310 nan 0.000 0.567 143 A N 1.736 124.576 122.820 0.033 0.000 1.898 143 A HA 0.164 4.487 4.320 0.006 0.000 0.216 143 A C 2.260 179.860 177.584 0.028 0.000 1.181 143 A CA 1.602 53.650 52.037 0.019 0.000 0.620 143 A CB -1.892 17.114 19.000 0.011 0.000 0.819 143 A HN 1.182 nan 8.150 nan 0.000 0.442 144 G N -0.745 108.095 108.800 0.066 0.000 2.476 144 G HA2 -0.373 3.591 3.960 0.006 0.000 0.218 144 G HA3 -0.373 3.591 3.960 0.006 0.000 0.218 144 G C 1.855 176.831 174.900 0.125 0.000 1.164 144 G CA 1.482 46.643 45.100 0.102 0.000 0.768 144 G HN 0.719 nan 8.290 nan 0.000 0.560 145 c N 0.269 118.980 118.600 0.184 0.000 2.432 145 c HA 0.090 4.664 4.570 0.006 0.000 0.277 145 c C 2.934 177.084 174.090 0.101 0.000 1.249 145 c CA 1.108 57.573 56.329 0.226 0.000 1.725 145 c CB -1.199 41.423 42.510 0.186 0.000 2.028 145 c HN 0.393 nan 8.230 nan 0.000 0.477 146 L N 0.616 121.863 121.223 0.040 0.000 2.046 146 L HA -0.141 4.203 4.340 0.006 0.000 0.208 146 L C 2.784 179.628 176.870 -0.043 0.000 1.077 146 L CA 2.233 57.069 54.840 -0.006 0.000 0.747 146 L CB -0.823 41.222 42.059 -0.025 0.000 0.896 146 L HN 0.500 nan 8.230 nan 0.000 0.432 147 E N 0.041 120.198 120.200 -0.071 0.000 2.058 147 E HA -0.265 4.089 4.350 0.006 0.000 0.194 147 E C 2.260 178.708 176.600 -0.254 0.000 0.997 147 E CA 1.272 57.587 56.400 -0.140 0.000 0.801 147 E CB -0.068 29.551 29.700 -0.135 0.000 0.746 147 E HN 0.464 nan 8.360 nan 0.000 0.450 148 A N 0.342 122.970 122.820 -0.320 0.000 1.908 148 A HA -0.222 4.102 4.320 0.006 0.000 0.218 148 A C 2.356 179.801 177.584 -0.232 0.000 1.181 148 A CA 2.064 53.777 52.037 -0.540 0.000 0.627 148 A CB -0.668 17.841 19.000 -0.819 0.000 0.818 148 A HN 0.263 nan 8.150 nan 0.000 0.445 149 S N -0.655 115.027 115.700 -0.030 0.000 2.356 149 S HA -0.150 4.323 4.470 0.006 0.000 0.223 149 S C 2.040 176.669 174.600 0.048 0.000 1.032 149 S CA 1.720 59.986 58.200 0.110 0.000 1.005 149 S CB -0.730 62.576 63.200 0.176 0.000 0.867 149 S HN 0.963 nan 8.310 nan 0.000 0.449 150 V N 1.437 121.346 119.914 -0.007 0.000 2.719 150 V HA -0.062 4.062 4.120 0.006 0.000 0.252 150 V C 2.404 178.400 176.094 -0.163 0.000 1.065 150 V CA 1.799 64.077 62.300 -0.038 0.000 1.086 150 V CB -1.733 30.079 31.823 -0.018 0.000 0.700 150 V HN 0.657 nan 8.190 nan 0.000 0.467 151 T N -1.575 112.820 114.554 -0.264 0.000 2.737 151 T HA -0.126 4.228 4.350 0.006 0.000 0.265 151 T C 1.691 176.199 174.700 -0.320 0.000 1.038 151 T CA 1.796 63.676 62.100 -0.366 0.000 1.144 151 T CB -0.826 67.678 68.868 -0.607 0.000 0.866 151 T HN 0.420 nan 8.240 nan 0.000 0.434 152 F N 2.367 122.229 119.950 -0.146 0.000 2.502 152 F HA 0.260 4.791 4.527 0.006 0.000 0.298 152 F C 2.281 177.985 175.800 -0.159 0.000 1.111 152 F CA 0.310 58.238 58.000 -0.121 0.000 1.445 152 F CB -0.913 38.014 39.000 -0.121 0.000 1.081 152 F HN 0.290 nan 8.300 nan 0.000 0.558 153 N N 0.197 118.824 118.700 -0.122 0.000 2.446 153 N HA -0.083 4.661 4.740 0.006 0.000 0.179 153 N C 1.754 177.114 175.510 -0.250 0.000 1.054 153 N CA 0.253 53.102 53.050 -0.336 0.000 0.905 153 N CB -0.075 37.934 38.487 -0.797 0.000 0.973 153 N HN 0.133 nan 8.380 nan 0.000 0.448 154 L N -0.249 120.853 121.223 -0.203 0.000 1.971 154 L HA -0.046 4.298 4.340 0.006 0.000 0.215 154 L C 1.450 178.099 176.870 -0.369 0.000 1.072 154 L CA 1.819 56.472 54.840 -0.311 0.000 0.758 154 L CB -0.906 40.935 42.059 -0.364 0.000 0.889 154 L HN 0.140 nan 8.230 nan 0.000 0.433 155 F N -0.550 119.304 119.950 -0.160 0.000 2.259 155 F HA -0.067 4.464 4.527 0.006 0.000 0.298 155 F C 2.716 178.434 175.800 -0.137 0.000 1.088 155 F CA 1.352 59.263 58.000 -0.149 0.000 1.358 155 F CB -0.413 38.535 39.000 -0.088 0.000 1.040 155 F HN 0.065 nan 8.300 nan 0.000 0.505 156 R N 0.614 121.132 120.500 0.030 0.000 2.081 156 R HA -0.165 4.179 4.340 0.006 0.000 0.235 156 R C 2.308 178.570 176.300 -0.064 0.000 1.131 156 R CA 1.263 57.351 56.100 -0.021 0.000 0.960 156 R CB -0.549 29.732 30.300 -0.033 0.000 0.856 156 R HN 0.378 nan 8.270 nan 0.000 0.436 157 L N 0.721 121.877 121.223 -0.111 0.000 1.989 157 L HA -0.195 4.149 4.340 0.006 0.000 0.211 157 L C 2.060 178.850 176.870 -0.134 0.000 1.071 157 L CA 1.524 56.304 54.840 -0.101 0.000 0.749 157 L CB -0.195 41.775 42.059 -0.148 0.000 0.890 157 L HN 0.285 nan 8.230 nan 0.000 0.431 158 L N -1.069 120.022 121.223 -0.220 0.000 2.141 158 L HA -0.151 4.193 4.340 0.006 0.000 0.209 158 L C 2.277 179.067 176.870 -0.133 0.000 1.094 158 L CA 1.446 56.141 54.840 -0.242 0.000 0.763 158 L CB -0.647 41.143 42.059 -0.448 0.000 0.908 158 L HN 0.298 nan 8.230 nan 0.000 0.437 159 T N -1.607 112.892 114.554 -0.091 0.000 3.004 159 T HA -0.024 4.330 4.350 0.006 0.000 0.243 159 T C 1.999 176.600 174.700 -0.166 0.000 1.020 159 T CA 0.486 62.543 62.100 -0.071 0.000 1.145 159 T CB 0.241 69.107 68.868 -0.003 0.000 0.876 159 T HN 0.177 nan 8.240 nan 0.000 0.449 160 R N 0.796 121.173 120.500 -0.206 0.000 2.055 160 R HA -0.020 4.324 4.340 0.006 0.000 0.221 160 R C 1.718 177.727 176.300 -0.484 0.000 1.154 160 R CA 1.163 57.007 56.100 -0.428 0.000 0.975 160 R CB -0.071 30.062 30.300 -0.277 0.000 0.869 160 R HN 0.152 nan 8.270 nan 0.000 0.437 161 D N 1.129 121.411 120.400 -0.197 0.000 2.097 161 D HA -0.160 4.484 4.640 0.006 0.000 0.195 161 D C 2.052 178.321 176.300 -0.051 0.000 0.989 161 D CA 0.963 54.925 54.000 -0.064 0.000 0.827 161 D CB -0.237 40.602 40.800 0.066 0.000 0.966 161 D HN 0.232 nan 8.370 nan 0.000 0.456 162 L N 0.623 121.803 121.223 -0.071 0.000 2.012 162 L HA -0.187 4.157 4.340 0.006 0.000 0.210 162 L C 2.546 179.394 176.870 -0.038 0.000 1.073 162 L CA 1.222 56.035 54.840 -0.045 0.000 0.748 162 L CB -0.292 41.733 42.059 -0.058 0.000 0.891 162 L HN 0.017 nan 8.230 nan 0.000 0.431 163 K N -0.540 119.801 120.400 -0.098 0.000 2.026 163 K HA -0.217 4.107 4.320 0.006 0.000 0.208 163 K C 2.293 178.937 176.600 0.073 0.000 1.048 163 K CA 1.615 57.868 56.287 -0.055 0.000 0.929 163 K CB -0.158 32.265 32.500 -0.128 0.000 0.713 163 K HN 0.154 nan 8.250 nan 0.000 0.439 164 Y N 0.840 121.144 120.300 0.007 0.000 2.165 164 Y HA -0.186 4.368 4.550 0.005 0.000 0.286 164 Y C 2.438 178.339 175.900 0.001 0.000 1.155 164 Y CA 0.439 58.541 58.100 0.003 0.000 1.164 164 Y CB -1.020 37.439 38.460 -0.002 0.000 0.978 164 Y HN -0.158 nan 8.280 nan 0.000 0.513 165 V N -0.105 119.904 119.914 0.157 0.000 2.295 165 V HA -0.303 3.820 4.120 0.006 0.000 0.246 165 V C 2.581 178.714 176.094 0.064 0.000 1.049 165 V CA 1.733 64.086 62.300 0.088 0.000 1.024 165 V CB -1.423 30.437 31.823 0.061 0.000 0.648 165 V HN 0.416 nan 8.190 nan 0.000 0.447 166 A N -0.211 122.643 122.820 0.057 0.000 1.972 166 A HA -0.230 4.093 4.320 0.006 0.000 0.219 166 A C 1.923 179.536 177.584 0.049 0.000 1.169 166 A CA 2.031 54.093 52.037 0.042 0.000 0.635 166 A CB -0.533 18.486 19.000 0.031 0.000 0.810 166 A HN 0.559 nan 8.150 nan 0.000 0.446 167 D N -0.246 120.197 120.400 0.073 0.000 2.084 167 D HA -0.033 4.611 4.640 0.006 0.000 0.199 167 D C 2.121 178.446 176.300 0.042 0.000 0.981 167 D CA 1.610 55.649 54.000 0.065 0.000 0.841 167 D CB -0.916 39.943 40.800 0.097 0.000 0.997 167 D HN 0.373 nan 8.370 nan 0.000 0.454 168 G N -0.252 108.573 108.800 0.042 0.000 2.535 168 G HA2 -0.188 3.776 3.960 0.006 0.000 0.218 168 G HA3 -0.188 3.776 3.960 0.006 0.000 0.218 168 G C 0.517 175.428 174.900 0.018 0.000 1.122 168 G CA 0.838 45.950 45.100 0.019 0.000 0.769 168 G HN 0.320 nan 8.290 nan 0.000 0.549 169 N N 0.000 118.715 118.700 0.025 0.000 1.763 169 N HA 0.000 4.744 4.740 0.006 0.000 0.220 169 N CA 0.000 53.061 53.050 0.019 0.000 0.885 169 N CB 0.000 38.495 38.487 0.013 0.000 1.341 169 N HN 0.000 nan 8.380 nan 0.000 0.667