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 3mlg_1_B DATA FIRST_RESID 13 DATA SEQUENCE NPLDKWNDII FHASKKLSKK ELERLLELLA LLETFIEKED LEEKFESFAK DATA SEQUENCE ALRIDEELQQ KIESRKTDIV IQSMANILSG XXXXXXXXGN PLDKWNDIIF DATA SEQUENCE HASKKLSKKE LERLLELLAL LETFIEKEDL EEKFESFAKA LRIDEELQQK DATA SEQUENCE IESRKTDIVI QSMANILSG 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 13 N HA 0.000 nan 4.740 nan 0.000 0.220 13 N C 0.000 175.554 175.510 0.073 0.000 1.280 13 N CA 0.000 53.081 53.050 0.052 0.000 0.885 13 N CB 0.000 38.511 38.487 0.039 0.000 1.341 14 P HA -0.009 nan 4.420 nan 0.000 0.215 14 P C 1.322 178.702 177.300 0.133 0.000 1.153 14 P CA 1.193 64.341 63.100 0.082 0.000 0.853 14 P CB 0.125 31.850 31.700 0.043 0.000 0.788 15 L N -0.919 120.376 121.223 0.120 0.000 2.109 15 L HA -0.136 4.210 4.340 0.010 0.000 0.207 15 L C 1.979 179.003 176.870 0.257 0.000 1.086 15 L CA 1.363 56.320 54.840 0.194 0.000 0.760 15 L CB -0.851 41.283 42.059 0.125 0.000 0.910 15 L HN -0.088 nan 8.230 nan 0.000 0.437 16 D N 0.028 120.526 120.400 0.164 0.000 2.117 16 D HA -0.159 4.487 4.640 0.010 0.000 0.197 16 D C 2.191 178.583 176.300 0.153 0.000 0.987 16 D CA 1.050 55.130 54.000 0.133 0.000 0.829 16 D CB -0.005 40.845 40.800 0.083 0.000 0.961 16 D HN 0.176 nan 8.370 nan 0.000 0.460 17 K N -0.402 120.096 120.400 0.164 0.000 2.103 17 K HA -0.110 4.216 4.320 0.010 0.000 0.204 17 K C 2.089 178.824 176.600 0.224 0.000 1.052 17 K CA 0.303 56.687 56.287 0.161 0.000 0.945 17 K CB -0.342 32.237 32.500 0.132 0.000 0.722 17 K HN 0.267 nan 8.250 nan 0.000 0.443 18 W N 3.359 124.709 121.300 0.084 0.000 2.358 18 W HA -0.153 4.512 4.660 0.007 0.000 0.303 18 W C 1.838 178.440 176.519 0.138 0.000 1.208 18 W CA 1.444 58.846 57.345 0.094 0.000 1.274 18 W CB -0.460 29.047 29.460 0.079 0.000 1.138 18 W HN 0.105 nan 8.180 nan 0.000 0.515 19 N N 0.334 119.136 118.700 0.170 0.000 2.120 19 N HA -0.208 4.538 4.740 0.010 0.000 0.188 19 N C 1.151 176.766 175.510 0.176 0.000 1.024 19 N CA 2.088 55.190 53.050 0.086 0.000 0.852 19 N CB -0.453 38.116 38.487 0.136 0.000 1.003 19 N HN 0.128 nan 8.380 nan 0.000 0.424 20 D N 1.097 121.611 120.400 0.190 0.000 2.097 20 D HA -0.128 4.518 4.640 0.010 0.000 0.195 20 D C 2.050 178.551 176.300 0.335 0.000 0.989 20 D CA 0.611 54.803 54.000 0.320 0.000 0.827 20 D CB -0.333 40.571 40.800 0.174 0.000 0.966 20 D HN 0.294 nan 8.370 nan 0.000 0.456 21 I N 1.178 121.827 120.570 0.132 0.000 2.286 21 I HA -0.184 3.992 4.170 0.010 0.000 0.248 21 I C 2.315 178.394 176.117 -0.064 0.000 1.115 21 I CA 0.572 61.904 61.300 0.054 0.000 1.392 21 I CB -0.764 37.263 38.000 0.046 0.000 1.065 21 I HN 0.018 nan 8.210 nan 0.000 0.418 22 I N 0.000 120.435 120.570 -0.226 0.000 2.202 22 I HA -0.246 3.930 4.170 0.010 0.000 0.242 22 I C 2.418 178.314 176.117 -0.370 0.000 1.091 22 I CA 1.650 62.703 61.300 -0.412 0.000 1.368 22 I CB -1.233 36.290 38.000 -0.795 0.000 1.058 22 I HN 0.087 nan 8.210 nan 0.000 0.410 23 F N 0.013 119.859 119.950 -0.173 0.000 2.710 23 F HA -0.053 4.479 4.527 0.009 0.000 0.298 23 F C 2.080 177.544 175.800 -0.559 0.000 1.137 23 F CA 0.748 58.587 58.000 -0.269 0.000 1.444 23 F CB -0.487 38.280 39.000 -0.390 0.000 1.111 23 F HN 0.228 nan 8.300 nan 0.000 0.580 24 H N -1.558 117.555 119.070 0.071 0.000 2.827 24 H HA 0.463 5.026 4.556 0.012 0.000 0.269 24 H C 1.092 176.402 175.328 -0.029 0.000 1.031 24 H CA 0.131 56.193 56.048 0.024 0.000 1.202 24 H CB 0.170 29.953 29.762 0.035 0.000 1.511 24 H HN 0.056 nan 8.280 nan 0.000 0.517 25 A N 1.209 124.021 122.820 -0.013 0.000 2.313 25 A HA 0.392 4.718 4.320 0.010 0.000 0.261 25 A C 0.580 178.099 177.584 -0.109 0.000 1.090 25 A CA -0.218 51.788 52.037 -0.051 0.000 0.807 25 A CB 0.110 19.063 19.000 -0.078 0.000 1.055 25 A HN 0.413 nan 8.150 nan 0.000 0.492 26 S N 0.112 115.754 115.700 -0.097 0.000 2.558 26 S HA 0.368 4.844 4.470 0.010 0.000 0.288 26 S C 1.361 175.837 174.600 -0.206 0.000 1.318 26 S CA 0.283 58.409 58.200 -0.123 0.000 1.056 26 S CB 0.778 63.927 63.200 -0.085 0.000 0.853 26 S HN 1.331 nan 8.310 nan 0.000 0.505 27 K N 2.590 122.836 120.400 -0.257 0.000 2.113 27 K HA -0.185 4.141 4.320 0.010 0.000 0.208 27 K C 2.047 178.469 176.600 -0.297 0.000 1.047 27 K CA 2.123 58.179 56.287 -0.384 0.000 0.928 27 K CB -1.130 31.172 32.500 -0.330 0.000 0.716 27 K HN 0.759 nan 8.250 nan 0.000 0.446 28 K N -0.059 120.234 120.400 -0.178 0.000 2.026 28 K HA -0.016 4.310 4.320 0.010 0.000 0.208 28 K C 2.296 178.835 176.600 -0.101 0.000 1.048 28 K CA 1.485 57.702 56.287 -0.116 0.000 0.929 28 K CB -0.275 32.180 32.500 -0.076 0.000 0.713 28 K HN 0.420 nan 8.250 nan 0.000 0.439 29 L N 0.948 122.110 121.223 -0.102 0.000 2.093 29 L HA -0.155 4.191 4.340 0.010 0.000 0.208 29 L C 2.585 179.407 176.870 -0.080 0.000 1.085 29 L CA 1.489 56.286 54.840 -0.072 0.000 0.755 29 L CB -0.476 41.549 42.059 -0.056 0.000 0.904 29 L HN 0.296 nan 8.230 nan 0.000 0.435 30 S N -0.576 115.032 115.700 -0.154 0.000 2.428 30 S HA -0.202 4.274 4.470 0.010 0.000 0.230 30 S C 1.964 176.510 174.600 -0.089 0.000 1.014 30 S CA 0.901 59.005 58.200 -0.159 0.000 0.957 30 S CB -0.183 62.840 63.200 -0.295 0.000 0.784 30 S HN 0.344 nan 8.310 nan 0.000 0.499 31 K N 1.712 122.039 120.400 -0.123 0.000 2.062 31 K HA -0.014 4.312 4.320 0.010 0.000 0.205 31 K C 2.381 179.015 176.600 0.057 0.000 1.051 31 K CA 1.156 57.430 56.287 -0.022 0.000 0.941 31 K CB -0.207 32.253 32.500 -0.067 0.000 0.719 31 K HN 0.402 nan 8.250 nan 0.000 0.440 32 K N 0.631 121.046 120.400 0.024 0.000 2.057 32 K HA -0.221 4.105 4.320 0.010 0.000 0.207 32 K C 1.980 178.626 176.600 0.077 0.000 1.049 32 K CA 1.846 58.160 56.287 0.046 0.000 0.931 32 K CB -0.019 32.493 32.500 0.020 0.000 0.714 32 K HN 0.042 nan 8.250 nan 0.000 0.440 33 E N 1.052 121.297 120.200 0.075 0.000 2.072 33 E HA -0.121 4.235 4.350 0.010 0.000 0.191 33 E C 1.981 178.689 176.600 0.180 0.000 0.985 33 E CA 1.244 57.714 56.400 0.116 0.000 0.801 33 E CB -0.230 29.532 29.700 0.103 0.000 0.750 33 E HN 0.359 nan 8.360 nan 0.000 0.452 34 L N 0.245 121.589 121.223 0.203 0.000 2.093 34 L HA -0.122 4.224 4.340 0.010 0.000 0.208 34 L C 2.453 179.534 176.870 0.351 0.000 1.085 34 L CA 1.495 56.535 54.840 0.332 0.000 0.755 34 L CB -0.438 41.832 42.059 0.352 0.000 0.904 34 L HN 0.202 nan 8.230 nan 0.000 0.435 35 E N -0.186 120.175 120.200 0.269 0.000 2.110 35 E HA -0.240 4.116 4.350 0.010 0.000 0.193 35 E C 2.278 178.945 176.600 0.111 0.000 0.988 35 E CA 0.782 57.288 56.400 0.177 0.000 0.804 35 E CB -0.032 29.753 29.700 0.142 0.000 0.745 35 E HN 0.301 nan 8.360 nan 0.000 0.458 36 R N 0.896 121.466 120.500 0.117 0.000 2.073 36 R HA -0.153 4.194 4.340 0.010 0.000 0.234 36 R C 2.299 178.660 176.300 0.100 0.000 1.134 36 R CA 1.171 57.328 56.100 0.095 0.000 0.952 36 R CB -0.241 30.116 30.300 0.095 0.000 0.850 36 R HN 0.166 nan 8.270 nan 0.000 0.433 37 L N 0.633 121.937 121.223 0.136 0.000 2.083 37 L HA -0.195 4.151 4.340 0.010 0.000 0.209 37 L C 2.495 179.416 176.870 0.084 0.000 1.083 37 L CA 0.703 55.621 54.840 0.131 0.000 0.752 37 L CB -0.355 41.826 42.059 0.203 0.000 0.899 37 L HN 0.242 nan 8.230 nan 0.000 0.433 38 L N -0.086 121.169 121.223 0.054 0.000 2.056 38 L HA -0.200 4.147 4.340 0.010 0.000 0.207 38 L C 2.610 179.462 176.870 -0.031 0.000 1.078 38 L CA 1.592 56.398 54.840 -0.057 0.000 0.749 38 L CB -0.332 41.599 42.059 -0.213 0.000 0.901 38 L HN 0.237 nan 8.230 nan 0.000 0.433 39 E N -0.746 119.458 120.200 0.007 0.000 2.077 39 E HA -0.278 4.078 4.350 0.010 0.000 0.193 39 E C 2.187 178.827 176.600 0.067 0.000 0.989 39 E CA 1.379 57.795 56.400 0.027 0.000 0.800 39 E CB -0.147 29.573 29.700 0.033 0.000 0.746 39 E HN 0.352 nan 8.360 nan 0.000 0.452 40 L N 0.670 121.941 121.223 0.080 0.000 2.083 40 L HA -0.126 4.220 4.340 0.010 0.000 0.209 40 L C 2.221 179.150 176.870 0.097 0.000 1.083 40 L CA 1.280 56.191 54.840 0.118 0.000 0.752 40 L CB -0.519 41.599 42.059 0.098 0.000 0.899 40 L HN 0.245 nan 8.230 nan 0.000 0.433 41 L N -0.428 120.822 121.223 0.046 0.000 2.027 41 L HA -0.064 4.283 4.340 0.010 0.000 0.206 41 L C 2.527 179.408 176.870 0.019 0.000 1.074 41 L CA 1.976 56.822 54.840 0.010 0.000 0.745 41 L CB -0.940 41.113 42.059 -0.009 0.000 0.898 41 L HN 0.282 nan 8.230 nan 0.000 0.433 42 A N -0.828 122.010 122.820 0.030 0.000 1.902 42 A HA -0.182 4.144 4.320 0.010 0.000 0.217 42 A C 2.303 179.968 177.584 0.135 0.000 1.181 42 A CA 1.909 53.974 52.037 0.046 0.000 0.623 42 A CB -0.858 18.156 19.000 0.023 0.000 0.818 42 A HN 0.462 nan 8.150 nan 0.000 0.443 43 L N -0.834 120.514 121.223 0.207 0.000 2.017 43 L HA -0.189 4.157 4.340 0.010 0.000 0.208 43 L C 2.631 179.826 176.870 0.542 0.000 1.073 43 L CA 1.274 56.361 54.840 0.411 0.000 0.745 43 L CB -0.415 41.887 42.059 0.405 0.000 0.894 43 L HN 0.400 nan 8.230 nan 0.000 0.432 44 L N -0.717 120.691 121.223 0.309 0.000 2.017 44 L HA -0.239 4.107 4.340 0.010 0.000 0.208 44 L C 2.530 179.403 176.870 0.005 0.000 1.073 44 L CA 1.442 56.312 54.840 0.051 0.000 0.745 44 L CB -0.497 41.438 42.059 -0.205 0.000 0.894 44 L HN 0.258 nan 8.230 nan 0.000 0.432 45 E N -0.667 119.510 120.200 -0.038 0.000 2.077 45 E HA -0.189 4.167 4.350 0.010 0.000 0.193 45 E C 2.103 178.674 176.600 -0.047 0.000 0.989 45 E CA 1.760 58.098 56.400 -0.104 0.000 0.800 45 E CB -0.115 29.534 29.700 -0.085 0.000 0.746 45 E HN 0.473 nan 8.360 nan 0.000 0.452 46 T N 0.938 115.528 114.554 0.061 0.000 2.777 46 T HA -0.149 4.207 4.350 0.010 0.000 0.266 46 T C 1.478 176.142 174.700 -0.060 0.000 1.040 46 T CA 0.899 63.056 62.100 0.094 0.000 1.141 46 T CB -0.352 68.685 68.868 0.282 0.000 0.868 46 T HN 0.160 nan 8.240 nan 0.000 0.444 47 F N 2.192 121.911 119.950 -0.386 0.000 2.095 47 F HA -0.112 4.420 4.527 0.008 0.000 0.298 47 F C 1.926 177.511 175.800 -0.359 0.000 1.104 47 F CA 0.899 58.424 58.000 -0.792 0.000 1.232 47 F CB -0.436 38.206 39.000 -0.597 0.000 0.987 47 F HN 0.006 nan 8.300 nan 0.000 0.475 48 I N 0.659 121.054 120.570 -0.292 0.000 2.163 48 I HA -0.291 3.885 4.170 0.010 0.000 0.243 48 I C 2.334 178.288 176.117 -0.271 0.000 1.085 48 I CA 1.674 62.799 61.300 -0.293 0.000 1.347 48 I CB -1.491 36.350 38.000 -0.264 0.000 1.044 48 I HN 0.321 nan 8.210 nan 0.000 0.408 49 E N 0.884 120.963 120.200 -0.202 0.000 2.047 49 E HA -0.201 4.156 4.350 0.010 0.000 0.191 49 E C 2.441 178.948 176.600 -0.156 0.000 0.987 49 E CA 1.777 58.094 56.400 -0.137 0.000 0.799 49 E CB -0.153 29.501 29.700 -0.076 0.000 0.752 49 E HN 0.542 nan 8.360 nan 0.000 0.449 50 K N 1.108 121.391 120.400 -0.196 0.000 2.152 50 K HA -0.175 4.151 4.320 0.010 0.000 0.206 50 K C 1.789 178.246 176.600 -0.239 0.000 1.048 50 K CA 1.774 57.963 56.287 -0.164 0.000 0.933 50 K CB -0.444 31.990 32.500 -0.110 0.000 0.721 50 K HN -0.034 nan 8.250 nan 0.000 0.447 51 E N -0.421 119.526 120.200 -0.422 0.000 2.479 51 E HA 0.105 4.461 4.350 0.010 0.000 0.193 51 E C -0.205 176.262 176.600 -0.222 0.000 1.049 51 E CA 0.308 56.466 56.400 -0.404 0.000 0.870 51 E CB -0.103 29.143 29.700 -0.757 0.000 0.944 51 E HN 0.561 nan 8.360 nan 0.000 0.492 52 D N -1.015 119.283 120.400 -0.170 0.000 2.723 52 D HA -0.206 4.440 4.640 0.010 0.000 0.236 52 D C -0.321 175.944 176.300 -0.058 0.000 1.138 52 D CA 0.405 54.349 54.000 -0.093 0.000 0.676 52 D CB -1.020 39.742 40.800 -0.062 0.000 1.069 52 D HN 0.249 nan 8.370 nan 0.000 0.430 53 L N 0.056 121.241 121.223 -0.063 0.000 2.700 53 L HA 0.241 4.587 4.340 0.010 0.000 0.234 53 L C 1.803 178.674 176.870 0.001 0.000 1.156 53 L CA -0.290 54.569 54.840 0.030 0.000 0.946 53 L CB 0.166 42.320 42.059 0.159 0.000 1.216 53 L HN 0.061 nan 8.230 nan 0.000 0.493 54 E N 0.818 120.999 120.200 -0.032 0.000 2.048 54 E HA -0.298 4.058 4.350 0.010 0.000 0.202 54 E C 1.998 178.610 176.600 0.020 0.000 1.021 54 E CA 1.959 58.349 56.400 -0.016 0.000 0.825 54 E CB -0.203 29.486 29.700 -0.019 0.000 0.756 54 E HN 0.504 nan 8.360 nan 0.000 0.454 55 E N 1.278 121.487 120.200 0.015 0.000 2.077 55 E HA -0.225 4.131 4.350 0.010 0.000 0.193 55 E C 2.118 178.732 176.600 0.024 0.000 0.989 55 E CA 1.354 57.764 56.400 0.016 0.000 0.800 55 E CB -0.404 29.305 29.700 0.015 0.000 0.746 55 E HN 0.068 nan 8.360 nan 0.000 0.452 56 K N 0.335 120.772 120.400 0.063 0.000 2.147 56 K HA -0.117 4.209 4.320 0.010 0.000 0.205 56 K C 1.897 178.538 176.600 0.069 0.000 1.049 56 K CA 1.143 57.517 56.287 0.146 0.000 0.936 56 K CB -0.955 31.708 32.500 0.270 0.000 0.722 56 K HN 0.402 nan 8.250 nan 0.000 0.446 57 F N 1.684 121.387 119.950 -0.411 0.000 2.206 57 F HA 0.012 4.546 4.527 0.011 0.000 0.298 57 F C 2.557 178.225 175.800 -0.220 0.000 1.090 57 F CA 2.163 59.680 58.000 -0.805 0.000 1.323 57 F CB -0.684 37.759 39.000 -0.928 0.000 1.028 57 F HN 0.364 nan 8.300 nan 0.000 0.492 58 E N 0.167 120.233 120.200 -0.223 0.000 2.072 58 E HA -0.181 4.175 4.350 0.010 0.000 0.191 58 E C 2.152 178.642 176.600 -0.184 0.000 0.985 58 E CA 1.496 57.766 56.400 -0.217 0.000 0.801 58 E CB -1.491 28.168 29.700 -0.068 0.000 0.750 58 E HN 0.562 nan 8.360 nan 0.000 0.452 59 S N -1.066 114.586 115.700 -0.080 0.000 2.481 59 S HA 0.042 4.518 4.470 0.010 0.000 0.231 59 S C 1.865 176.463 174.600 -0.003 0.000 0.996 59 S CA 1.024 59.207 58.200 -0.029 0.000 0.942 59 S CB -0.403 62.810 63.200 0.023 0.000 0.768 59 S HN 0.577 nan 8.310 nan 0.000 0.520 60 F N 2.542 122.389 119.950 -0.171 0.000 2.220 60 F HA 0.421 4.954 4.527 0.009 0.000 0.290 60 F C 2.414 178.066 175.800 -0.247 0.000 1.080 60 F CA 0.631 58.556 58.000 -0.124 0.000 1.318 60 F CB -0.797 38.223 39.000 0.034 0.000 1.063 60 F HN 0.230 nan 8.300 nan 0.000 0.498 61 A N 0.801 123.307 122.820 -0.523 0.000 1.972 61 A HA -0.109 4.217 4.320 0.010 0.000 0.219 61 A C 2.257 179.621 177.584 -0.366 0.000 1.169 61 A CA 2.275 53.967 52.037 -0.576 0.000 0.635 61 A CB -1.369 17.198 19.000 -0.722 0.000 0.810 61 A HN 0.443 nan 8.150 nan 0.000 0.446 62 K N -0.492 119.744 120.400 -0.272 0.000 2.097 62 K HA 0.238 4.564 4.320 0.010 0.000 0.205 62 K C 2.276 178.773 176.600 -0.172 0.000 1.050 62 K CA 1.693 57.873 56.287 -0.178 0.000 0.938 62 K CB -1.372 31.053 32.500 -0.124 0.000 0.718 62 K HN 0.939 nan 8.250 nan 0.000 0.442 63 A N 0.547 123.242 122.820 -0.209 0.000 2.131 63 A HA 0.048 4.374 4.320 0.010 0.000 0.220 63 A C 2.272 179.739 177.584 -0.195 0.000 1.158 63 A CA 1.483 53.408 52.037 -0.187 0.000 0.665 63 A CB -0.452 18.429 19.000 -0.199 0.000 0.795 63 A HN 0.506 nan 8.150 nan 0.000 0.460 64 L N -0.229 120.851 121.223 -0.239 0.000 2.191 64 L HA -0.156 4.190 4.340 0.010 0.000 0.212 64 L C 2.841 179.638 176.870 -0.122 0.000 1.103 64 L CA 2.300 57.026 54.840 -0.191 0.000 0.769 64 L CB -0.554 41.384 42.059 -0.201 0.000 0.908 64 L HN 0.460 nan 8.230 nan 0.000 0.438 65 R N -0.340 120.095 120.500 -0.108 0.000 2.148 65 R HA 0.219 4.565 4.340 0.010 0.000 0.223 65 R C 1.587 177.849 176.300 -0.064 0.000 1.088 65 R CA 1.684 57.739 56.100 -0.075 0.000 0.985 65 R CB -1.457 28.803 30.300 -0.068 0.000 0.880 65 R HN 0.515 nan 8.270 nan 0.000 0.451 66 I N 0.292 120.819 120.570 -0.071 0.000 3.621 66 I HA 0.429 4.605 4.170 0.010 0.000 0.325 66 I C -0.516 175.567 176.117 -0.057 0.000 1.554 66 I CA 0.057 61.323 61.300 -0.056 0.000 1.053 66 I CB 0.324 38.295 38.000 -0.047 0.000 1.302 66 I HN 0.275 nan 8.210 nan 0.000 0.518 67 D N 0.197 120.556 120.400 -0.069 0.000 2.696 67 D HA 0.611 5.257 4.640 0.010 0.000 0.251 67 D C 1.076 177.343 176.300 -0.055 0.000 1.188 67 D CA 0.598 54.561 54.000 -0.063 0.000 0.876 67 D CB 2.167 42.919 40.800 -0.080 0.000 1.334 67 D HN 0.334 nan 8.370 nan 0.000 0.540 68 E N 2.650 122.827 120.200 -0.038 0.000 2.072 68 E HA -0.152 4.205 4.350 0.010 0.000 0.190 68 E C 1.390 177.975 176.600 -0.026 0.000 0.982 68 E CA 1.419 57.801 56.400 -0.029 0.000 0.803 68 E CB -0.640 29.048 29.700 -0.021 0.000 0.755 68 E HN 0.758 nan 8.360 nan 0.000 0.453 69 E N -0.456 119.730 120.200 -0.022 0.000 2.110 69 E HA -0.103 4.254 4.350 0.010 0.000 0.193 69 E C 2.189 178.779 176.600 -0.016 0.000 0.988 69 E CA 1.166 57.558 56.400 -0.013 0.000 0.804 69 E CB -0.107 29.590 29.700 -0.005 0.000 0.745 69 E HN 0.393 nan 8.360 nan 0.000 0.458 70 L N 1.155 122.353 121.223 -0.041 0.000 2.044 70 L HA -0.174 4.172 4.340 0.010 0.000 0.205 70 L C 2.218 179.052 176.870 -0.059 0.000 1.075 70 L CA 1.711 56.511 54.840 -0.066 0.000 0.747 70 L CB -0.277 41.688 42.059 -0.157 0.000 0.903 70 L HN 0.024 nan 8.230 nan 0.000 0.435 71 Q N -0.924 118.839 119.800 -0.061 0.000 2.112 71 Q HA -0.330 4.016 4.340 0.010 0.000 0.206 71 Q C 2.263 178.247 176.000 -0.027 0.000 0.987 71 Q CA 2.348 58.123 55.803 -0.048 0.000 0.858 71 Q CB -0.214 28.498 28.738 -0.044 0.000 0.905 71 Q HN 0.644 nan 8.270 nan 0.000 0.420 72 Q N 0.250 120.039 119.800 -0.019 0.000 2.049 72 Q HA -0.155 4.191 4.340 0.010 0.000 0.198 72 Q C 2.054 178.054 176.000 -0.001 0.000 0.971 72 Q CA 1.311 57.108 55.803 -0.009 0.000 0.833 72 Q CB 0.187 28.922 28.738 -0.006 0.000 0.896 72 Q HN -0.011 nan 8.270 nan 0.000 0.434 73 K N -0.051 120.352 120.400 0.005 0.000 2.209 73 K HA -0.069 4.257 4.320 0.010 0.000 0.204 73 K C 1.939 178.555 176.600 0.027 0.000 1.048 73 K CA 1.018 57.319 56.287 0.022 0.000 0.940 73 K CB -0.257 32.268 32.500 0.041 0.000 0.729 73 K HN 0.384 nan 8.250 nan 0.000 0.451 74 I N 0.645 121.223 120.570 0.014 0.000 2.339 74 I HA -0.013 4.163 4.170 0.010 0.000 0.245 74 I C 2.174 178.289 176.117 -0.002 0.000 1.096 74 I CA 1.125 62.433 61.300 0.014 0.000 1.408 74 I CB -1.003 36.995 38.000 -0.002 0.000 1.092 74 I HN 0.197 nan 8.210 nan 0.000 0.423 75 E N 0.454 120.648 120.200 -0.010 0.000 2.265 75 E HA -0.157 4.199 4.350 0.010 0.000 0.196 75 E C 2.282 178.874 176.600 -0.014 0.000 0.996 75 E CA 0.901 57.292 56.400 -0.015 0.000 0.832 75 E CB -0.276 29.417 29.700 -0.012 0.000 0.756 75 E HN 0.289 nan 8.360 nan 0.000 0.491 76 S N 0.232 115.928 115.700 -0.006 0.000 2.362 76 S HA -0.077 4.399 4.470 0.010 0.000 0.221 76 S C 1.984 176.579 174.600 -0.008 0.000 1.032 76 S CA 0.751 58.949 58.200 -0.003 0.000 0.973 76 S CB 0.066 63.269 63.200 0.004 0.000 0.849 76 S HN 0.145 nan 8.310 nan 0.000 0.465 77 R N 0.371 120.869 120.500 -0.003 0.000 2.189 77 R HA 0.030 4.376 4.340 0.010 0.000 0.223 77 R C 2.147 178.425 176.300 -0.037 0.000 1.092 77 R CA 1.114 57.210 56.100 -0.007 0.000 0.989 77 R CB -0.029 30.280 30.300 0.014 0.000 0.876 77 R HN 0.290 nan 8.270 nan 0.000 0.457 78 K N -0.758 119.611 120.400 -0.051 0.000 2.031 78 K HA -0.086 4.241 4.320 0.010 0.000 0.205 78 K C 2.039 178.565 176.600 -0.123 0.000 1.049 78 K CA 1.911 58.135 56.287 -0.105 0.000 0.939 78 K CB -0.051 32.390 32.500 -0.099 0.000 0.717 78 K HN 0.301 nan 8.250 nan 0.000 0.438 79 T N -0.879 113.633 114.554 -0.070 0.000 2.759 79 T HA -0.172 4.184 4.350 0.010 0.000 0.269 79 T C 1.392 176.068 174.700 -0.040 0.000 1.042 79 T CA 1.871 63.942 62.100 -0.048 0.000 1.140 79 T CB -0.407 68.451 68.868 -0.017 0.000 0.864 79 T HN 0.113 nan 8.240 nan 0.000 0.455 80 D N 0.878 121.257 120.400 -0.035 0.000 2.144 80 D HA 0.126 4.772 4.640 0.010 0.000 0.200 80 D C 1.971 178.252 176.300 -0.031 0.000 0.978 80 D CA 0.680 54.667 54.000 -0.020 0.000 0.833 80 D CB -0.265 40.530 40.800 -0.010 0.000 0.961 80 D HN 0.438 nan 8.370 nan 0.000 0.470 81 I N -0.140 120.387 120.570 -0.071 0.000 2.202 81 I HA -0.217 3.959 4.170 0.010 0.000 0.242 81 I C 2.188 178.234 176.117 -0.118 0.000 1.091 81 I CA 0.565 61.809 61.300 -0.094 0.000 1.368 81 I CB -0.135 37.776 38.000 -0.148 0.000 1.058 81 I HN -0.061 nan 8.210 nan 0.000 0.410 82 V N 1.097 120.885 119.914 -0.209 0.000 2.392 82 V HA -0.296 3.830 4.120 0.010 0.000 0.249 82 V C 2.284 178.415 176.094 0.063 0.000 1.059 82 V CA 1.927 64.115 62.300 -0.187 0.000 1.051 82 V CB -0.371 31.338 31.823 -0.190 0.000 0.658 82 V HN 0.330 nan 8.190 nan 0.000 0.455 83 I N -0.963 119.628 120.570 0.035 0.000 2.202 83 I HA -0.222 3.954 4.170 0.010 0.000 0.242 83 I C 2.711 178.872 176.117 0.073 0.000 1.091 83 I CA 1.266 62.602 61.300 0.060 0.000 1.368 83 I CB -0.409 37.613 38.000 0.036 0.000 1.058 83 I HN 0.275 nan 8.210 nan 0.000 0.410 84 Q N 0.125 119.960 119.800 0.058 0.000 2.096 84 Q HA -0.206 4.141 4.340 0.010 0.000 0.204 84 Q C 2.453 178.516 176.000 0.106 0.000 0.982 84 Q CA 1.719 57.563 55.803 0.068 0.000 0.850 84 Q CB -0.400 28.370 28.738 0.054 0.000 0.901 84 Q HN 0.399 nan 8.270 nan 0.000 0.422 85 S N 0.245 116.041 115.700 0.159 0.000 2.359 85 S HA -0.136 4.340 4.470 0.010 0.000 0.223 85 S C 1.978 176.698 174.600 0.200 0.000 1.039 85 S CA 1.356 59.708 58.200 0.254 0.000 1.042 85 S CB -0.121 63.397 63.200 0.529 0.000 0.915 85 S HN 0.344 nan 8.310 nan 0.000 0.439 86 M N 0.570 120.290 119.600 0.200 0.000 2.159 86 M HA -0.107 4.379 4.480 0.010 0.000 0.263 86 M C 2.372 178.728 176.300 0.092 0.000 1.063 86 M CA 1.428 56.811 55.300 0.139 0.000 1.110 86 M CB -0.516 32.170 32.600 0.143 0.000 1.374 86 M HN 0.412 nan 8.290 nan 0.000 0.411 87 A N 0.666 123.537 122.820 0.085 0.000 1.930 87 A HA -0.144 4.182 4.320 0.010 0.000 0.217 87 A C 1.820 179.437 177.584 0.055 0.000 1.175 87 A CA 1.687 53.760 52.037 0.061 0.000 0.627 87 A CB -0.627 18.405 19.000 0.054 0.000 0.815 87 A HN 0.432 nan 8.150 nan 0.000 0.443 88 N N 0.255 118.995 118.700 0.066 0.000 2.106 88 N HA -0.058 4.688 4.740 0.010 0.000 0.188 88 N C 1.578 177.116 175.510 0.045 0.000 1.029 88 N CA 1.419 54.504 53.050 0.057 0.000 0.848 88 N CB -0.475 38.056 38.487 0.072 0.000 1.007 88 N HN 0.525 nan 8.380 nan 0.000 0.423 89 I N 0.495 121.095 120.570 0.049 0.000 2.264 89 I HA -0.236 3.940 4.170 0.010 0.000 0.248 89 I C 1.992 178.121 176.117 0.020 0.000 1.111 89 I CA 0.781 62.097 61.300 0.026 0.000 1.382 89 I CB -0.106 37.906 38.000 0.020 0.000 1.060 89 I HN 0.074 nan 8.210 nan 0.000 0.418 90 L N -0.376 120.865 121.223 0.030 0.000 2.093 90 L HA -0.202 4.144 4.340 0.010 0.000 0.208 90 L C 2.692 179.573 176.870 0.019 0.000 1.085 90 L CA 1.312 56.167 54.840 0.024 0.000 0.755 90 L CB -0.346 41.731 42.059 0.030 0.000 0.904 90 L HN 0.161 nan 8.230 nan 0.000 0.435 91 S N -0.799 114.914 115.700 0.022 0.000 2.400 91 S HA 0.025 4.501 4.470 0.010 0.000 0.232 91 S C 1.055 175.663 174.600 0.012 0.000 1.025 91 S CA 0.833 59.044 58.200 0.018 0.000 0.993 91 S CB -0.546 62.668 63.200 0.022 0.000 0.808 91 S HN 0.691 nan 8.310 nan 0.000 0.478 102 N N 0.217 118.943 118.700 0.044 0.000 2.061 102 N HA -0.045 4.702 4.740 0.010 0.000 0.193 102 N C -0.253 175.300 175.510 0.071 0.000 1.030 102 N CA 2.641 55.722 53.050 0.052 0.000 0.856 102 N CB -0.460 38.051 38.487 0.040 0.000 1.023 102 N HN 0.245 nan 8.380 nan 0.000 0.424 103 P HA -0.091 nan 4.420 nan 0.000 0.216 103 P C 1.198 178.574 177.300 0.127 0.000 1.150 103 P CA 1.067 64.213 63.100 0.076 0.000 0.837 103 P CB 0.036 31.756 31.700 0.034 0.000 0.786 104 L N -1.167 120.128 121.223 0.120 0.000 2.179 104 L HA -0.083 4.263 4.340 0.010 0.000 0.208 104 L C 1.899 178.919 176.870 0.250 0.000 1.096 104 L CA 1.171 56.128 54.840 0.196 0.000 0.779 104 L CB -0.760 41.378 42.059 0.131 0.000 0.922 104 L HN -0.103 nan 8.230 nan 0.000 0.443 105 D N 0.072 120.569 120.400 0.161 0.000 2.117 105 D HA -0.147 4.499 4.640 0.010 0.000 0.198 105 D C 2.208 178.599 176.300 0.151 0.000 0.982 105 D CA 0.966 55.046 54.000 0.133 0.000 0.828 105 D CB 0.017 40.868 40.800 0.084 0.000 0.967 105 D HN 0.041 nan 8.370 nan 0.000 0.464 106 K N -0.165 120.330 120.400 0.158 0.000 2.057 106 K HA -0.132 4.194 4.320 0.010 0.000 0.206 106 K C 2.068 178.794 176.600 0.210 0.000 1.050 106 K CA 0.451 56.830 56.287 0.155 0.000 0.935 106 K CB -0.680 31.898 32.500 0.130 0.000 0.715 106 K HN 0.290 nan 8.250 nan 0.000 0.439 107 W N 3.302 124.643 121.300 0.068 0.000 2.338 107 W HA -0.164 4.505 4.660 0.015 0.000 0.304 107 W C 1.867 178.447 176.519 0.102 0.000 1.212 107 W CA 1.627 59.015 57.345 0.072 0.000 1.264 107 W CB -0.549 28.947 29.460 0.061 0.000 1.142 107 W HN 0.176 nan 8.180 nan 0.000 0.512 108 N N 0.153 118.932 118.700 0.130 0.000 2.084 108 N HA -0.208 4.538 4.740 0.010 0.000 0.190 108 N C 1.219 176.797 175.510 0.113 0.000 1.030 108 N CA 2.027 55.104 53.050 0.045 0.000 0.849 108 N CB -0.479 38.086 38.487 0.130 0.000 1.012 108 N HN 0.086 nan 8.380 nan 0.000 0.423 109 D N 1.176 121.660 120.400 0.140 0.000 2.092 109 D HA -0.148 4.498 4.640 0.010 0.000 0.193 109 D C 2.086 178.539 176.300 0.254 0.000 0.994 109 D CA 0.685 54.828 54.000 0.239 0.000 0.828 109 D CB -0.321 40.577 40.800 0.164 0.000 0.963 109 D HN 0.299 nan 8.370 nan 0.000 0.450 110 I N 1.204 121.828 120.570 0.090 0.000 2.179 110 I HA -0.206 3.970 4.170 0.010 0.000 0.242 110 I C 2.435 178.495 176.117 -0.095 0.000 1.088 110 I CA 0.697 62.012 61.300 0.025 0.000 1.357 110 I CB -0.826 37.188 38.000 0.023 0.000 1.051 110 I HN 0.032 nan 8.210 nan 0.000 0.409 111 I N 0.181 120.560 120.570 -0.318 0.000 2.208 111 I HA -0.291 3.885 4.170 0.010 0.000 0.245 111 I C 2.521 178.341 176.117 -0.496 0.000 1.097 111 I CA 1.784 62.765 61.300 -0.532 0.000 1.363 111 I CB -1.159 36.248 38.000 -0.988 0.000 1.051 111 I HN 0.104 nan 8.210 nan 0.000 0.413 112 F N -0.247 119.580 119.950 -0.206 0.000 2.710 112 F HA -0.077 4.455 4.527 0.008 0.000 0.298 112 F C 2.159 177.704 175.800 -0.425 0.000 1.137 112 F CA 0.794 58.645 58.000 -0.248 0.000 1.444 112 F CB -0.388 38.385 39.000 -0.379 0.000 1.111 112 F HN 0.203 nan 8.300 nan 0.000 0.580 113 H N -1.389 117.727 119.070 0.076 0.000 2.740 113 H HA 0.435 4.996 4.556 0.009 0.000 0.265 113 H C 1.195 176.519 175.328 -0.006 0.000 0.978 113 H CA 0.106 56.177 56.048 0.040 0.000 1.198 113 H CB 0.170 29.953 29.762 0.035 0.000 1.467 113 H HN 0.063 nan 8.280 nan 0.000 0.511 114 A N 0.838 123.672 122.820 0.024 0.000 2.429 114 A HA 0.201 4.527 4.320 0.010 0.000 0.242 114 A C 0.647 178.201 177.584 -0.050 0.000 1.088 114 A CA 0.020 52.047 52.037 -0.017 0.000 0.784 114 A CB 0.026 18.991 19.000 -0.058 0.000 1.038 114 A HN 0.334 nan 8.150 nan 0.000 0.501 115 S N 0.336 116.007 115.700 -0.048 0.000 2.546 115 S HA 0.325 4.801 4.470 0.010 0.000 0.290 115 S C 1.541 176.068 174.600 -0.123 0.000 1.262 115 S CA 0.538 58.698 58.200 -0.066 0.000 1.083 115 S CB 0.324 63.497 63.200 -0.045 0.000 0.859 115 S HN 1.265 nan 8.310 nan 0.000 0.495 116 K N 5.069 125.366 120.400 -0.171 0.000 2.218 116 K HA -0.153 4.173 4.320 0.010 0.000 0.205 116 K C 2.046 178.499 176.600 -0.245 0.000 1.046 116 K CA 2.005 58.114 56.287 -0.295 0.000 0.933 116 K CB -0.792 31.518 32.500 -0.318 0.000 0.728 116 K HN 0.766 nan 8.250 nan 0.000 0.454 117 K N 0.211 120.525 120.400 -0.144 0.000 2.057 117 K HA -0.004 4.322 4.320 0.010 0.000 0.206 117 K C 2.183 178.737 176.600 -0.077 0.000 1.050 117 K CA 1.391 57.620 56.287 -0.096 0.000 0.935 117 K CB -0.255 32.208 32.500 -0.061 0.000 0.715 117 K HN 0.459 nan 8.250 nan 0.000 0.439 118 L N 1.107 122.287 121.223 -0.072 0.000 2.109 118 L HA -0.124 4.222 4.340 0.010 0.000 0.207 118 L C 2.618 179.461 176.870 -0.046 0.000 1.086 118 L CA 1.367 56.181 54.840 -0.043 0.000 0.760 118 L CB -0.565 41.477 42.059 -0.030 0.000 0.910 118 L HN 0.253 nan 8.230 nan 0.000 0.437 119 S N -0.272 115.369 115.700 -0.098 0.000 2.406 119 S HA -0.207 4.269 4.470 0.010 0.000 0.228 119 S C 1.996 176.570 174.600 -0.044 0.000 1.020 119 S CA 0.940 59.082 58.200 -0.096 0.000 0.965 119 S CB -0.210 62.895 63.200 -0.159 0.000 0.798 119 S HN 0.344 nan 8.310 nan 0.000 0.488 120 K N 1.767 122.114 120.400 -0.089 0.000 2.025 120 K HA -0.093 4.233 4.320 0.010 0.000 0.207 120 K C 2.633 179.273 176.600 0.067 0.000 1.049 120 K CA 1.582 57.863 56.287 -0.010 0.000 0.933 120 K CB -0.574 31.885 32.500 -0.068 0.000 0.714 120 K HN 0.462 nan 8.250 nan 0.000 0.438 121 K N 1.185 121.604 120.400 0.033 0.000 2.097 121 K HA -0.196 4.130 4.320 0.010 0.000 0.206 121 K C 1.848 178.496 176.600 0.079 0.000 1.049 121 K CA 1.969 58.286 56.287 0.050 0.000 0.933 121 K CB -0.744 31.772 32.500 0.026 0.000 0.717 121 K HN 0.385 nan 8.250 nan 0.000 0.442 122 E N 0.584 120.833 120.200 0.081 0.000 2.047 122 E HA -0.028 4.328 4.350 0.010 0.000 0.191 122 E C 1.939 178.646 176.600 0.179 0.000 0.987 122 E CA 1.212 57.683 56.400 0.118 0.000 0.799 122 E CB -0.253 29.512 29.700 0.109 0.000 0.752 122 E HN 0.517 nan 8.360 nan 0.000 0.449 123 L N 0.333 121.680 121.223 0.207 0.000 2.083 123 L HA -0.152 4.194 4.340 0.010 0.000 0.209 123 L C 2.487 179.569 176.870 0.353 0.000 1.083 123 L CA 1.573 56.620 54.840 0.345 0.000 0.752 123 L CB -0.419 41.868 42.059 0.380 0.000 0.899 123 L HN 0.225 nan 8.230 nan 0.000 0.433 124 E N -0.302 120.056 120.200 0.264 0.000 2.110 124 E HA -0.240 4.117 4.350 0.010 0.000 0.193 124 E C 2.295 178.949 176.600 0.090 0.000 0.988 124 E CA 0.767 57.260 56.400 0.155 0.000 0.804 124 E CB -0.028 29.748 29.700 0.126 0.000 0.745 124 E HN 0.297 nan 8.360 nan 0.000 0.458 125 R N 0.843 121.405 120.500 0.104 0.000 2.073 125 R HA -0.145 4.201 4.340 0.010 0.000 0.234 125 R C 2.286 178.637 176.300 0.085 0.000 1.134 125 R CA 1.085 57.234 56.100 0.082 0.000 0.952 125 R CB -0.210 30.141 30.300 0.085 0.000 0.850 125 R HN 0.173 nan 8.270 nan 0.000 0.433 126 L N 0.613 121.909 121.223 0.121 0.000 2.083 126 L HA -0.194 4.153 4.340 0.010 0.000 0.209 126 L C 2.481 179.391 176.870 0.066 0.000 1.083 126 L CA 0.673 55.583 54.840 0.117 0.000 0.752 126 L CB -0.355 41.820 42.059 0.193 0.000 0.899 126 L HN 0.233 nan 8.230 nan 0.000 0.433 127 L N -0.108 121.129 121.223 0.024 0.000 2.027 127 L HA -0.210 4.136 4.340 0.010 0.000 0.206 127 L C 2.609 179.447 176.870 -0.053 0.000 1.074 127 L CA 1.644 56.427 54.840 -0.095 0.000 0.745 127 L CB -0.370 41.526 42.059 -0.272 0.000 0.898 127 L HN 0.229 nan 8.230 nan 0.000 0.433 128 E N -0.717 119.474 120.200 -0.014 0.000 2.058 128 E HA -0.291 4.065 4.350 0.010 0.000 0.194 128 E C 2.208 178.839 176.600 0.053 0.000 0.997 128 E CA 1.648 58.054 56.400 0.010 0.000 0.801 128 E CB -0.221 29.488 29.700 0.016 0.000 0.746 128 E HN 0.342 nan 8.360 nan 0.000 0.450 129 L N 0.865 122.131 121.223 0.072 0.000 2.012 129 L HA -0.183 4.164 4.340 0.010 0.000 0.210 129 L C 2.334 179.266 176.870 0.102 0.000 1.073 129 L CA 1.439 56.351 54.840 0.120 0.000 0.748 129 L CB -0.693 41.423 42.059 0.095 0.000 0.891 129 L HN 0.240 nan 8.230 nan 0.000 0.431 130 L N -0.391 120.858 121.223 0.044 0.000 2.017 130 L HA -0.126 4.220 4.340 0.010 0.000 0.208 130 L C 2.534 179.419 176.870 0.026 0.000 1.073 130 L CA 2.064 56.912 54.840 0.012 0.000 0.745 130 L CB -0.957 41.099 42.059 -0.005 0.000 0.894 130 L HN 0.312 nan 8.230 nan 0.000 0.432 131 A N -0.959 121.880 122.820 0.031 0.000 1.933 131 A HA -0.174 4.152 4.320 0.010 0.000 0.218 131 A C 2.282 179.949 177.584 0.138 0.000 1.175 131 A CA 1.869 53.935 52.037 0.049 0.000 0.628 131 A CB -0.796 18.214 19.000 0.017 0.000 0.814 131 A HN 0.475 nan 8.150 nan 0.000 0.444 132 L N -0.931 120.415 121.223 0.206 0.000 2.027 132 L HA -0.158 4.188 4.340 0.010 0.000 0.206 132 L C 2.588 179.798 176.870 0.567 0.000 1.074 132 L CA 1.120 56.205 54.840 0.408 0.000 0.745 132 L CB -0.458 41.836 42.059 0.392 0.000 0.898 132 L HN 0.378 nan 8.230 nan 0.000 0.433 133 L N -0.560 120.859 121.223 0.328 0.000 2.046 133 L HA -0.234 4.112 4.340 0.010 0.000 0.208 133 L C 2.496 179.393 176.870 0.044 0.000 1.077 133 L CA 1.428 56.303 54.840 0.058 0.000 0.747 133 L CB -0.467 41.450 42.059 -0.236 0.000 0.896 133 L HN 0.264 nan 8.230 nan 0.000 0.432 134 E N -0.794 119.410 120.200 0.007 0.000 2.150 134 E HA -0.159 4.197 4.350 0.010 0.000 0.193 134 E C 2.078 178.682 176.600 0.007 0.000 0.985 134 E CA 1.604 57.972 56.400 -0.053 0.000 0.814 134 E CB -0.051 29.620 29.700 -0.049 0.000 0.752 134 E HN 0.477 nan 8.360 nan 0.000 0.466 135 T N 0.795 115.418 114.554 0.116 0.000 2.857 135 T HA -0.109 4.247 4.350 0.010 0.000 0.266 135 T C 1.447 176.152 174.700 0.008 0.000 1.048 135 T CA 0.650 62.836 62.100 0.143 0.000 1.139 135 T CB -0.277 68.776 68.868 0.308 0.000 0.874 135 T HN 0.149 nan 8.240 nan 0.000 0.455 136 F N 2.359 122.160 119.950 -0.249 0.000 2.075 136 F HA -0.093 4.442 4.527 0.012 0.000 0.297 136 F C 1.952 177.563 175.800 -0.315 0.000 1.113 136 F CA 0.956 58.559 58.000 -0.662 0.000 1.218 136 F CB -0.449 38.315 39.000 -0.393 0.000 0.984 136 F HN -0.038 nan 8.300 nan 0.000 0.472 137 I N 0.963 121.448 120.570 -0.140 0.000 2.113 137 I HA -0.332 3.844 4.170 0.010 0.000 0.242 137 I C 2.367 178.364 176.117 -0.201 0.000 1.064 137 I CA 1.828 63.032 61.300 -0.160 0.000 1.320 137 I CB -1.564 36.345 38.000 -0.153 0.000 1.028 137 I HN 0.354 nan 8.210 nan 0.000 0.406 138 E N 0.352 120.458 120.200 -0.156 0.000 2.047 138 E HA -0.241 4.115 4.350 0.010 0.000 0.191 138 E C 2.231 178.745 176.600 -0.142 0.000 0.987 138 E CA 1.026 57.358 56.400 -0.113 0.000 0.799 138 E CB -0.175 29.488 29.700 -0.060 0.000 0.752 138 E HN 0.429 nan 8.360 nan 0.000 0.449 139 K N 1.199 121.480 120.400 -0.198 0.000 2.057 139 K HA -0.216 4.110 4.320 0.010 0.000 0.207 139 K C 1.761 178.206 176.600 -0.259 0.000 1.049 139 K CA 1.388 57.556 56.287 -0.197 0.000 0.931 139 K CB 0.057 32.423 32.500 -0.223 0.000 0.714 139 K HN -0.103 nan 8.250 nan 0.000 0.440 140 E N 0.872 120.818 120.200 -0.423 0.000 2.511 140 E HA -0.064 4.292 4.350 0.010 0.000 0.196 140 E C -0.534 175.942 176.600 -0.208 0.000 1.066 140 E CA 0.330 56.491 56.400 -0.400 0.000 0.871 140 E CB 0.140 29.415 29.700 -0.709 0.000 0.863 140 E HN 0.219 nan 8.360 nan 0.000 0.520 141 D N -0.479 119.830 120.400 -0.153 0.000 2.723 141 D HA -0.217 4.429 4.640 0.010 0.000 0.236 141 D C -0.174 176.106 176.300 -0.033 0.000 1.138 141 D CA 0.520 54.474 54.000 -0.076 0.000 0.676 141 D CB -1.137 39.630 40.800 -0.055 0.000 1.069 141 D HN 0.316 nan 8.370 nan 0.000 0.430 142 L N -0.283 120.927 121.223 -0.023 0.000 2.700 142 L HA 0.116 4.462 4.340 0.010 0.000 0.234 142 L C 2.005 178.908 176.870 0.056 0.000 1.156 142 L CA -0.214 54.679 54.840 0.089 0.000 0.946 142 L CB 0.098 42.301 42.059 0.239 0.000 1.216 142 L HN -0.056 nan 8.230 nan 0.000 0.493 143 E N 0.635 120.839 120.200 0.006 0.000 2.049 143 E HA -0.237 4.119 4.350 0.010 0.000 0.198 143 E C 1.825 178.441 176.600 0.028 0.000 1.007 143 E CA 1.612 58.017 56.400 0.008 0.000 0.809 143 E CB 0.071 29.770 29.700 -0.002 0.000 0.749 143 E HN 0.408 nan 8.360 nan 0.000 0.450 144 E N 0.761 120.976 120.200 0.025 0.000 2.051 144 E HA -0.181 4.176 4.350 0.010 0.000 0.192 144 E C 2.156 178.773 176.600 0.029 0.000 0.991 144 E CA 0.821 57.234 56.400 0.022 0.000 0.799 144 E CB -0.363 29.352 29.700 0.024 0.000 0.748 144 E HN -0.013 nan 8.360 nan 0.000 0.449 145 K N 0.380 120.823 120.400 0.072 0.000 2.063 145 K HA -0.128 4.198 4.320 0.010 0.000 0.208 145 K C 1.958 178.559 176.600 0.002 0.000 1.048 145 K CA 1.138 57.518 56.287 0.155 0.000 0.928 145 K CB -0.785 31.919 32.500 0.340 0.000 0.713 145 K HN 0.270 nan 8.250 nan 0.000 0.442 146 F N 1.581 121.208 119.950 -0.538 0.000 2.146 146 F HA -0.046 4.486 4.527 0.008 0.000 0.298 146 F C 2.114 177.759 175.800 -0.258 0.000 1.096 146 F CA 1.692 59.136 58.000 -0.926 0.000 1.275 146 F CB -0.136 38.273 39.000 -0.985 0.000 1.008 146 F HN 0.243 nan 8.300 nan 0.000 0.480 147 E N -0.141 119.930 120.200 -0.214 0.000 2.051 147 E HA -0.221 4.135 4.350 0.010 0.000 0.192 147 E C 2.387 178.881 176.600 -0.177 0.000 0.991 147 E CA 1.706 57.989 56.400 -0.196 0.000 0.799 147 E CB -0.372 29.291 29.700 -0.062 0.000 0.748 147 E HN 0.495 nan 8.360 nan 0.000 0.449 148 S N 0.729 116.381 115.700 -0.081 0.000 2.399 148 S HA -0.193 4.283 4.470 0.010 0.000 0.231 148 S C 1.888 176.481 174.600 -0.011 0.000 1.022 148 S CA 0.810 58.994 58.200 -0.027 0.000 0.983 148 S CB -0.458 62.762 63.200 0.033 0.000 0.803 148 S HN 0.367 nan 8.310 nan 0.000 0.480 149 F N 2.622 122.470 119.950 -0.170 0.000 2.293 149 F HA 0.303 4.834 4.527 0.007 0.000 0.300 149 F C 2.192 177.865 175.800 -0.212 0.000 1.086 149 F CA 0.655 58.582 58.000 -0.122 0.000 1.375 149 F CB -0.539 38.440 39.000 -0.035 0.000 1.045 149 F HN 0.313 nan 8.300 nan 0.000 0.516 150 A N -0.260 122.293 122.820 -0.446 0.000 2.147 150 A HA 0.044 4.370 4.320 0.010 0.000 0.211 150 A C 2.173 179.588 177.584 -0.282 0.000 1.160 150 A CA 0.582 52.342 52.037 -0.460 0.000 0.781 150 A CB -0.534 18.200 19.000 -0.444 0.000 0.842 150 A HN 0.406 nan 8.150 nan 0.000 0.475 151 K N -0.095 120.184 120.400 -0.203 0.000 2.116 151 K HA 0.099 4.425 4.320 0.010 0.000 0.203 151 K C 1.552 178.080 176.600 -0.120 0.000 1.052 151 K CA 1.021 57.230 56.287 -0.130 0.000 0.952 151 K CB -0.126 32.323 32.500 -0.086 0.000 0.729 151 K HN 0.327 nan 8.250 nan 0.000 0.446 152 A N 1.170 123.910 122.820 -0.133 0.000 2.308 152 A HA 0.090 4.416 4.320 0.010 0.000 0.217 152 A C 1.628 179.115 177.584 -0.162 0.000 1.216 152 A CA -0.176 51.796 52.037 -0.109 0.000 0.864 152 A CB -0.104 18.860 19.000 -0.060 0.000 0.902 152 A HN 0.305 nan 8.150 nan 0.000 0.499 153 L N -0.055 121.019 121.223 -0.248 0.000 2.044 153 L HA -0.164 4.182 4.340 0.010 0.000 0.205 153 L C 2.973 179.737 176.870 -0.178 0.000 1.075 153 L CA 2.192 56.858 54.840 -0.291 0.000 0.747 153 L CB -1.050 40.763 42.059 -0.410 0.000 0.903 153 L HN 0.538 nan 8.230 nan 0.000 0.435 154 R N 1.213 121.629 120.500 -0.141 0.000 2.096 154 R HA -0.201 4.145 4.340 0.010 0.000 0.240 154 R C 2.054 178.309 176.300 -0.075 0.000 1.139 154 R CA 2.131 58.173 56.100 -0.096 0.000 0.952 154 R CB -1.953 28.299 30.300 -0.081 0.000 0.854 154 R HN 0.777 nan 8.270 nan 0.000 0.436 155 I N -2.761 117.767 120.570 -0.071 0.000 3.444 155 I HA 0.185 4.361 4.170 0.010 0.000 0.287 155 I C -0.040 176.047 176.117 -0.050 0.000 1.302 155 I CA 0.420 61.688 61.300 -0.053 0.000 1.368 155 I CB 0.190 38.164 38.000 -0.045 0.000 1.048 155 I HN 0.056 nan 8.210 nan 0.000 0.487 156 D N 2.144 122.504 120.400 -0.066 0.000 2.458 156 D HA 0.270 4.916 4.640 0.010 0.000 0.258 156 D C 1.329 177.597 176.300 -0.054 0.000 1.134 156 D CA 0.381 54.346 54.000 -0.058 0.000 0.915 156 D CB 1.468 42.222 40.800 -0.076 0.000 1.028 156 D HN 0.414 nan 8.370 nan 0.000 0.508 157 E N 1.786 121.964 120.200 -0.037 0.000 2.106 157 E HA -0.194 4.163 4.350 0.010 0.000 0.192 157 E C 1.746 178.332 176.600 -0.023 0.000 0.984 157 E CA 1.793 58.176 56.400 -0.030 0.000 0.806 157 E CB -0.769 28.918 29.700 -0.022 0.000 0.750 157 E HN 0.614 nan 8.360 nan 0.000 0.458 158 E N 0.548 120.738 120.200 -0.017 0.000 2.077 158 E HA -0.004 4.352 4.350 0.010 0.000 0.193 158 E C 2.153 178.751 176.600 -0.004 0.000 0.989 158 E CA 1.184 57.580 56.400 -0.006 0.000 0.800 158 E CB -0.515 29.185 29.700 -0.001 0.000 0.746 158 E HN 0.392 nan 8.360 nan 0.000 0.452 159 L N 0.290 121.505 121.223 -0.014 0.000 2.156 159 L HA -0.138 4.209 4.340 0.010 0.000 0.208 159 L C 2.632 179.484 176.870 -0.029 0.000 1.095 159 L CA 1.967 56.798 54.840 -0.015 0.000 0.770 159 L CB -0.829 41.198 42.059 -0.054 0.000 0.914 159 L HN 0.483 nan 8.230 nan 0.000 0.439 160 Q N -1.001 118.772 119.800 -0.045 0.000 2.079 160 Q HA -0.278 4.069 4.340 0.010 0.000 0.200 160 Q C 2.063 178.053 176.000 -0.017 0.000 0.974 160 Q CA 1.627 57.406 55.803 -0.041 0.000 0.840 160 Q CB -0.063 28.648 28.738 -0.044 0.000 0.898 160 Q HN 0.330 nan 8.270 nan 0.000 0.430 161 Q N 1.089 120.882 119.800 -0.011 0.000 2.096 161 Q HA -0.181 4.165 4.340 0.010 0.000 0.204 161 Q C 2.020 178.023 176.000 0.005 0.000 0.982 161 Q CA 1.855 57.656 55.803 -0.003 0.000 0.850 161 Q CB -0.257 28.480 28.738 -0.002 0.000 0.901 161 Q HN 0.014 nan 8.270 nan 0.000 0.422 162 K N -0.323 120.085 120.400 0.014 0.000 2.063 162 K HA -0.038 4.288 4.320 0.010 0.000 0.208 162 K C 2.067 178.687 176.600 0.033 0.000 1.048 162 K CA 1.293 57.597 56.287 0.029 0.000 0.928 162 K CB -0.653 31.877 32.500 0.050 0.000 0.713 162 K HN 0.469 nan 8.250 nan 0.000 0.442 163 I N 0.946 121.537 120.570 0.034 0.000 2.202 163 I HA -0.133 4.043 4.170 0.010 0.000 0.242 163 I C 2.543 178.666 176.117 0.009 0.000 1.091 163 I CA 1.471 62.792 61.300 0.035 0.000 1.368 163 I CB -1.199 36.819 38.000 0.030 0.000 1.058 163 I HN 0.321 nan 8.210 nan 0.000 0.410 164 E N 0.569 120.769 120.200 -0.000 0.000 2.085 164 E HA -0.206 4.150 4.350 0.010 0.000 0.194 164 E C 2.343 178.937 176.600 -0.011 0.000 0.994 164 E CA 1.531 57.926 56.400 -0.008 0.000 0.801 164 E CB -0.251 29.445 29.700 -0.006 0.000 0.743 164 E HN 0.358 nan 8.360 nan 0.000 0.453 165 S N 0.380 116.078 115.700 -0.004 0.000 2.368 165 S HA -0.169 4.307 4.470 0.010 0.000 0.224 165 S C 2.062 176.656 174.600 -0.010 0.000 1.029 165 S CA 1.401 59.599 58.200 -0.004 0.000 0.988 165 S CB -0.005 63.197 63.200 0.003 0.000 0.838 165 S HN 0.161 nan 8.310 nan 0.000 0.462 166 R N 0.337 120.833 120.500 -0.005 0.000 2.148 166 R HA 0.056 4.402 4.340 0.010 0.000 0.227 166 R C 2.305 178.581 176.300 -0.041 0.000 1.103 166 R CA 1.310 57.403 56.100 -0.012 0.000 0.983 166 R CB -0.103 30.202 30.300 0.008 0.000 0.874 166 R HN 0.321 nan 8.270 nan 0.000 0.451 167 K N -0.612 119.758 120.400 -0.050 0.000 2.025 167 K HA -0.099 4.227 4.320 0.010 0.000 0.207 167 K C 2.046 178.571 176.600 -0.124 0.000 1.049 167 K CA 1.998 58.225 56.287 -0.099 0.000 0.933 167 K CB -0.079 32.370 32.500 -0.085 0.000 0.714 167 K HN 0.367 nan 8.250 nan 0.000 0.438 168 T N -0.568 113.941 114.554 -0.074 0.000 2.788 168 T HA -0.157 4.199 4.350 0.010 0.000 0.268 168 T C 1.381 176.048 174.700 -0.056 0.000 1.044 168 T CA 1.602 63.668 62.100 -0.058 0.000 1.139 168 T CB -0.334 68.520 68.868 -0.024 0.000 0.867 168 T HN 0.039 nan 8.240 nan 0.000 0.454 169 D N 1.304 121.675 120.400 -0.048 0.000 2.117 169 D HA 0.062 4.709 4.640 0.010 0.000 0.198 169 D C 2.054 178.321 176.300 -0.054 0.000 0.982 169 D CA 0.757 54.735 54.000 -0.036 0.000 0.828 169 D CB -0.405 40.380 40.800 -0.024 0.000 0.967 169 D HN 0.449 nan 8.370 nan 0.000 0.464 170 I N 0.146 120.660 120.570 -0.093 0.000 2.226 170 I HA -0.234 3.942 4.170 0.010 0.000 0.245 170 I C 2.394 178.401 176.117 -0.183 0.000 1.100 170 I CA 0.563 61.787 61.300 -0.127 0.000 1.374 170 I CB -0.156 37.746 38.000 -0.164 0.000 1.057 170 I HN -0.102 nan 8.210 nan 0.000 0.413 171 V N 1.109 120.859 119.914 -0.274 0.000 2.287 171 V HA -0.309 3.818 4.120 0.010 0.000 0.248 171 V C 2.321 178.401 176.094 -0.023 0.000 1.053 171 V CA 2.076 64.194 62.300 -0.303 0.000 1.027 171 V CB -0.401 31.269 31.823 -0.256 0.000 0.646 171 V HN 0.327 nan 8.190 nan 0.000 0.447 172 I N -0.481 120.085 120.570 -0.007 0.000 2.163 172 I HA -0.309 3.867 4.170 0.010 0.000 0.243 172 I C 2.650 178.796 176.117 0.049 0.000 1.085 172 I CA 1.818 63.139 61.300 0.036 0.000 1.347 172 I CB -0.387 37.626 38.000 0.021 0.000 1.044 172 I HN 0.340 nan 8.210 nan 0.000 0.408 173 Q N 0.577 120.395 119.800 0.029 0.000 2.061 173 Q HA -0.231 4.115 4.340 0.010 0.000 0.204 173 Q C 2.332 178.381 176.000 0.081 0.000 0.984 173 Q CA 2.449 58.278 55.803 0.043 0.000 0.846 173 Q CB -0.463 28.291 28.738 0.026 0.000 0.902 173 Q HN 0.358 nan 8.270 nan 0.000 0.421 174 S N -1.148 114.621 115.700 0.114 0.000 2.359 174 S HA -0.146 4.330 4.470 0.010 0.000 0.224 174 S C 1.861 176.600 174.600 0.232 0.000 1.035 174 S CA 1.626 59.962 58.200 0.227 0.000 1.018 174 S CB -0.199 63.243 63.200 0.403 0.000 0.876 174 S HN 0.507 nan 8.310 nan 0.000 0.448 175 M N 0.688 120.424 119.600 0.226 0.000 2.175 175 M HA -0.034 4.452 4.480 0.010 0.000 0.264 175 M C 2.419 178.783 176.300 0.106 0.000 1.063 175 M CA 1.380 56.784 55.300 0.173 0.000 1.119 175 M CB -0.460 32.242 32.600 0.170 0.000 1.377 175 M HN 0.470 nan 8.290 nan 0.000 0.415 176 A N 0.798 123.672 122.820 0.089 0.000 1.902 176 A HA -0.164 4.162 4.320 0.010 0.000 0.217 176 A C 1.832 179.451 177.584 0.058 0.000 1.181 176 A CA 1.790 53.864 52.037 0.063 0.000 0.623 176 A CB -0.709 18.321 19.000 0.051 0.000 0.818 176 A HN 0.448 nan 8.150 nan 0.000 0.443 177 N N 0.218 118.959 118.700 0.070 0.000 2.120 177 N HA -0.098 4.648 4.740 0.010 0.000 0.188 177 N C 1.585 177.126 175.510 0.052 0.000 1.024 177 N CA 1.560 54.647 53.050 0.060 0.000 0.852 177 N CB -0.505 38.025 38.487 0.072 0.000 1.003 177 N HN 0.554 nan 8.380 nan 0.000 0.424 178 I N 0.893 121.498 120.570 0.059 0.000 2.179 178 I HA -0.241 3.935 4.170 0.010 0.000 0.242 178 I C 2.755 178.890 176.117 0.031 0.000 1.088 178 I CA 1.008 62.331 61.300 0.038 0.000 1.357 178 I CB -0.695 37.325 38.000 0.033 0.000 1.051 178 I HN 0.092 nan 8.210 nan 0.000 0.409 179 L N -1.252 119.995 121.223 0.039 0.000 2.131 179 L HA -0.154 4.192 4.340 0.010 0.000 0.210 179 L C 2.593 179.478 176.870 0.025 0.000 1.092 179 L CA 2.530 57.389 54.840 0.031 0.000 0.759 179 L CB -1.618 40.462 42.059 0.035 0.000 0.903 179 L HN 0.302 nan 8.230 nan 0.000 0.435 180 S N -1.537 114.179 115.700 0.027 0.000 2.419 180 S HA 0.305 4.781 4.470 0.010 0.000 0.233 180 S C 1.355 175.965 174.600 0.016 0.000 1.016 180 S CA 1.381 59.594 58.200 0.022 0.000 0.974 180 S CB -0.789 62.426 63.200 0.025 0.000 0.786 180 S HN 2.150 nan 8.310 nan 0.000 0.492 181 G N 0.000 108.809 108.800 0.016 0.000 5.446 181 G HA2 0.000 3.966 3.960 0.010 0.000 0.244 181 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 181 G CA 0.000 45.106 45.100 0.009 0.000 0.502 181 G HN 0.000 nan 8.290 nan 0.000 0.925