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 3jzs_1_A DATA FIRST_RESID 26 DATA SEQUENCE TLVRPKPLLL KLLKSVGAQK DTYTMKEVLF YLGQYIMTKR LYDEKQQHIV DATA SEQUENCE YCSNDLLGDL FGVPSFSVKE HRKIYTMIYR NLV 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 26 T HA 0.000 nan 4.350 nan 0.000 0.228 26 T C 0.000 174.746 174.700 0.076 0.000 1.109 26 T CA 0.000 62.142 62.100 0.070 0.000 1.349 26 T CB 0.000 68.929 68.868 0.101 0.000 0.612 27 L N 3.388 124.648 121.223 0.062 0.000 2.350 27 L HA 0.814 5.120 4.340 -0.056 0.000 0.275 27 L C 0.442 177.361 176.870 0.080 0.000 1.099 27 L CA -0.448 54.432 54.840 0.067 0.000 0.808 27 L CB 1.243 43.328 42.059 0.043 0.000 1.149 27 L HN 0.544 nan 8.230 nan 0.000 0.442 28 V N 0.744 120.722 119.914 0.107 0.000 3.074 28 V HA 0.751 4.838 4.120 -0.056 0.000 0.314 28 V C -0.548 175.622 176.094 0.128 0.000 1.117 28 V CA -0.990 61.374 62.300 0.108 0.000 1.014 28 V CB 2.416 34.303 31.823 0.107 0.000 1.057 28 V HN 0.673 nan 8.190 nan 0.000 0.438 29 R N 1.923 122.480 120.500 0.094 0.000 2.407 29 R HA 0.468 4.775 4.340 -0.056 0.000 0.298 29 R C -3.003 173.332 176.300 0.058 0.000 1.166 29 R CA -1.737 54.420 56.100 0.096 0.000 1.006 29 R CB 1.599 31.935 30.300 0.059 0.000 1.145 29 R HN 0.562 nan 8.270 nan 0.000 0.538 30 P HA -0.008 nan 4.420 nan 0.000 0.266 30 P C -0.080 177.207 177.300 -0.021 0.000 1.195 30 P CA 0.123 63.203 63.100 -0.034 0.000 0.768 30 P CB 0.747 32.377 31.700 -0.117 0.000 0.838 31 K N 4.458 124.833 120.400 -0.041 0.000 2.149 31 K HA 0.078 4.364 4.320 -0.056 0.000 0.245 31 K C -1.499 175.078 176.600 -0.038 0.000 1.024 31 K CA -1.222 55.046 56.287 -0.032 0.000 0.899 31 K CB -0.606 31.871 32.500 -0.038 0.000 1.038 31 K HN 0.277 nan 8.250 nan 0.000 0.496 32 P HA -0.236 nan 4.420 nan 0.000 0.217 32 P C 1.210 178.487 177.300 -0.039 0.000 1.158 32 P CA 1.128 64.213 63.100 -0.025 0.000 0.887 32 P CB 0.135 31.825 31.700 -0.016 0.000 0.792 33 L N -1.214 119.980 121.223 -0.048 0.000 2.056 33 L HA -0.091 4.215 4.340 -0.056 0.000 0.207 33 L C 2.130 178.941 176.870 -0.097 0.000 1.078 33 L CA 1.667 56.472 54.840 -0.059 0.000 0.749 33 L CB -1.455 40.573 42.059 -0.051 0.000 0.901 33 L HN -0.127 nan 8.230 nan 0.000 0.433 34 L N -1.150 120.002 121.223 -0.118 0.000 2.093 34 L HA -0.108 4.198 4.340 -0.056 0.000 0.208 34 L C 2.213 178.978 176.870 -0.175 0.000 1.085 34 L CA 1.566 56.303 54.840 -0.172 0.000 0.755 34 L CB -0.764 41.183 42.059 -0.187 0.000 0.904 34 L HN 0.338 nan 8.230 nan 0.000 0.435 35 L N -0.057 121.093 121.223 -0.121 0.000 2.083 35 L HA -0.201 4.105 4.340 -0.056 0.000 0.209 35 L C 2.593 179.418 176.870 -0.075 0.000 1.083 35 L CA 1.982 56.767 54.840 -0.091 0.000 0.752 35 L CB -0.763 41.283 42.059 -0.022 0.000 0.899 35 L HN 0.412 nan 8.230 nan 0.000 0.433 36 K N -0.569 119.791 120.400 -0.066 0.000 2.057 36 K HA -0.220 4.066 4.320 -0.056 0.000 0.207 36 K C 2.218 178.780 176.600 -0.064 0.000 1.049 36 K CA 1.870 58.130 56.287 -0.044 0.000 0.931 36 K CB -0.323 32.159 32.500 -0.030 0.000 0.714 36 K HN 0.440 nan 8.250 nan 0.000 0.440 37 L N 1.207 122.345 121.223 -0.142 0.000 1.994 37 L HA -0.197 4.109 4.340 -0.056 0.000 0.208 37 L C 2.219 178.994 176.870 -0.159 0.000 1.071 37 L CA 1.312 55.995 54.840 -0.261 0.000 0.745 37 L CB -0.238 41.535 42.059 -0.476 0.000 0.892 37 L HN 0.236 nan 8.230 nan 0.000 0.431 38 L N -0.243 120.879 121.223 -0.167 0.000 2.046 38 L HA -0.246 4.061 4.340 -0.056 0.000 0.208 38 L C 2.667 179.476 176.870 -0.101 0.000 1.077 38 L CA 1.551 56.307 54.840 -0.140 0.000 0.747 38 L CB -0.686 41.196 42.059 -0.295 0.000 0.896 38 L HN 0.232 nan 8.230 nan 0.000 0.432 39 K N 0.105 120.468 120.400 -0.061 0.000 2.147 39 K HA -0.127 4.159 4.320 -0.056 0.000 0.205 39 K C 2.323 178.925 176.600 0.003 0.000 1.049 39 K CA 1.558 57.826 56.287 -0.031 0.000 0.936 39 K CB -0.255 32.241 32.500 -0.006 0.000 0.722 39 K HN 0.397 nan 8.250 nan 0.000 0.446 40 S N 0.955 116.679 115.700 0.039 0.000 2.469 40 S HA -0.079 4.358 4.470 -0.056 0.000 0.238 40 S C 1.627 176.299 174.600 0.119 0.000 0.998 40 S CA 1.048 59.305 58.200 0.095 0.000 0.957 40 S CB -0.427 62.873 63.200 0.166 0.000 0.764 40 S HN 0.155 nan 8.310 nan 0.000 0.514 41 V N -2.785 117.204 119.914 0.124 0.000 3.043 41 V HA 0.793 4.880 4.120 -0.056 0.000 0.357 41 V C 1.275 177.450 176.094 0.134 0.000 1.372 41 V CA -0.197 62.199 62.300 0.160 0.000 1.214 41 V CB -0.872 31.105 31.823 0.257 0.000 1.224 41 V HN 0.652 nan 8.190 nan 0.000 0.507 42 G N -0.088 108.738 108.800 0.043 0.000 2.194 42 G HA2 -0.082 3.844 3.960 -0.056 0.000 0.236 42 G HA3 -0.082 3.844 3.960 -0.056 0.000 0.236 42 G C 0.468 175.298 174.900 -0.117 0.000 0.987 42 G CA 0.052 45.166 45.100 0.023 0.000 0.635 42 G HN 1.684 nan 8.290 nan 0.000 0.520 43 A N 0.138 122.747 122.820 -0.351 0.000 2.454 43 A HA 0.637 4.924 4.320 -0.056 0.000 0.260 43 A C 0.697 178.199 177.584 -0.136 0.000 1.106 43 A CA 0.752 52.516 52.037 -0.455 0.000 0.780 43 A CB 0.208 18.889 19.000 -0.532 0.000 1.044 43 A HN 0.519 nan 8.150 nan 0.000 0.498 44 Q N 1.329 121.066 119.800 -0.105 0.000 2.233 44 Q HA 0.209 4.515 4.340 -0.056 0.000 0.340 44 Q C -0.618 175.329 176.000 -0.089 0.000 0.899 44 Q CA -0.094 55.672 55.803 -0.062 0.000 1.139 44 Q CB 0.343 29.055 28.738 -0.043 0.000 1.273 44 Q HN 0.828 nan 8.270 nan 0.000 0.431 45 K N -1.949 118.375 120.400 -0.126 0.000 2.495 45 K HA 0.495 4.782 4.320 -0.056 0.000 0.268 45 K C -0.724 175.783 176.600 -0.155 0.000 1.008 45 K CA -0.883 55.261 56.287 -0.237 0.000 0.882 45 K CB 1.368 33.583 32.500 -0.475 0.000 1.443 45 K HN -0.279 nan 8.250 nan 0.000 0.447 46 D N -0.082 120.239 120.400 -0.131 0.000 2.449 46 D HA 0.092 4.698 4.640 -0.056 0.000 0.210 46 D C -0.579 175.757 176.300 0.062 0.000 1.094 46 D CA 0.511 54.538 54.000 0.045 0.000 0.846 46 D CB 0.955 41.768 40.800 0.023 0.000 1.003 46 D HN 0.487 nan 8.370 nan 0.000 0.504 47 T N 0.317 114.784 114.554 -0.143 0.000 2.807 47 T HA 0.521 4.837 4.350 -0.056 0.000 0.279 47 T C -0.845 173.704 174.700 -0.253 0.000 0.993 47 T CA -0.405 61.655 62.100 -0.066 0.000 0.970 47 T CB 1.309 70.139 68.868 -0.064 0.000 0.950 47 T HN -0.146 nan 8.240 nan 0.000 0.441 48 Y N 0.506 120.815 120.300 0.015 0.000 2.581 48 Y HA 0.559 5.076 4.550 -0.055 0.000 0.345 48 Y C 0.936 176.853 175.900 0.028 0.000 1.036 48 Y CA -1.238 56.880 58.100 0.030 0.000 1.042 48 Y CB 1.763 40.245 38.460 0.037 0.000 1.289 48 Y HN 0.669 nan 8.280 nan 0.000 0.471 49 T N -1.652 113.020 114.554 0.197 0.000 2.902 49 T HA 0.207 4.523 4.350 -0.056 0.000 0.280 49 T C 0.989 175.763 174.700 0.123 0.000 0.992 49 T CA -0.819 61.355 62.100 0.123 0.000 1.015 49 T CB 0.874 69.793 68.868 0.084 0.000 1.044 49 T HN 0.608 nan 8.240 nan 0.000 0.520 50 M N 0.539 120.176 119.600 0.061 0.000 2.159 50 M HA -0.022 4.424 4.480 -0.056 0.000 0.263 50 M C 2.139 178.413 176.300 -0.043 0.000 1.063 50 M CA 1.589 56.867 55.300 -0.036 0.000 1.110 50 M CB -1.059 31.491 32.600 -0.083 0.000 1.374 50 M HN 0.741 nan 8.290 nan 0.000 0.411 51 K N 0.039 120.451 120.400 0.020 0.000 2.097 51 K HA -0.165 4.121 4.320 -0.056 0.000 0.206 51 K C 1.868 178.516 176.600 0.080 0.000 1.049 51 K CA 1.208 57.514 56.287 0.032 0.000 0.933 51 K CB -0.091 32.431 32.500 0.036 0.000 0.717 51 K HN 0.471 nan 8.250 nan 0.000 0.442 52 E N 0.349 120.633 120.200 0.139 0.000 2.077 52 E HA -0.152 4.164 4.350 -0.056 0.000 0.193 52 E C 2.060 178.847 176.600 0.312 0.000 0.989 52 E CA 1.052 57.616 56.400 0.273 0.000 0.800 52 E CB 0.018 29.979 29.700 0.435 0.000 0.746 52 E HN 0.014 nan 8.360 nan 0.000 0.452 53 V N 1.518 121.523 119.914 0.152 0.000 2.287 53 V HA -0.278 3.809 4.120 -0.056 0.000 0.248 53 V C 2.330 178.408 176.094 -0.027 0.000 1.053 53 V CA 1.587 63.866 62.300 -0.036 0.000 1.027 53 V CB -0.440 31.273 31.823 -0.183 0.000 0.646 53 V HN 0.265 nan 8.190 nan 0.000 0.447 54 L N -1.376 119.815 121.223 -0.054 0.000 2.131 54 L HA -0.168 4.139 4.340 -0.056 0.000 0.210 54 L C 2.322 179.186 176.870 -0.010 0.000 1.092 54 L CA 1.612 56.413 54.840 -0.065 0.000 0.759 54 L CB -0.585 41.419 42.059 -0.092 0.000 0.903 54 L HN 0.367 nan 8.230 nan 0.000 0.435 55 F N -0.117 119.767 119.950 -0.111 0.000 2.075 55 F HA -0.277 4.220 4.527 -0.050 0.000 0.297 55 F C 2.289 177.959 175.800 -0.217 0.000 1.113 55 F CA 1.605 59.485 58.000 -0.201 0.000 1.218 55 F CB -0.394 38.403 39.000 -0.338 0.000 0.984 55 F HN -0.060 nan 8.300 nan 0.000 0.472 56 Y N -0.284 120.010 120.300 -0.009 0.000 2.293 56 Y HA -0.130 4.385 4.550 -0.058 0.000 0.291 56 Y C 2.165 178.019 175.900 -0.078 0.000 1.137 56 Y CA 1.223 59.283 58.100 -0.067 0.000 1.202 56 Y CB -0.944 37.559 38.460 0.071 0.000 0.990 56 Y HN 0.194 nan 8.280 nan 0.000 0.537 57 L N -0.131 121.117 121.223 0.041 0.000 2.093 57 L HA -0.020 4.286 4.340 -0.056 0.000 0.208 57 L C 2.345 179.266 176.870 0.085 0.000 1.085 57 L CA 2.154 57.024 54.840 0.051 0.000 0.755 57 L CB -1.169 40.894 42.059 0.006 0.000 0.904 57 L HN 0.162 nan 8.230 nan 0.000 0.435 58 G N -1.416 107.364 108.800 -0.034 0.000 2.418 58 G HA2 -0.236 3.690 3.960 -0.056 0.000 0.217 58 G HA3 -0.236 3.690 3.960 -0.056 0.000 0.217 58 G C 1.416 176.267 174.900 -0.082 0.000 1.158 58 G CA 0.464 45.531 45.100 -0.056 0.000 0.771 58 G HN 0.408 nan 8.290 nan 0.000 0.545 59 Q N -0.436 119.240 119.800 -0.205 0.000 2.084 59 Q HA -0.116 4.190 4.340 -0.056 0.000 0.202 59 Q C 2.142 178.164 176.000 0.038 0.000 0.978 59 Q CA 1.166 56.880 55.803 -0.149 0.000 0.844 59 Q CB -0.589 28.025 28.738 -0.208 0.000 0.898 59 Q HN 0.692 nan 8.270 nan 0.000 0.426 60 Y N 0.859 121.153 120.300 -0.010 0.000 2.114 60 Y HA -0.203 4.319 4.550 -0.048 0.000 0.284 60 Y C 2.145 178.070 175.900 0.041 0.000 1.143 60 Y CA 1.469 59.587 58.100 0.030 0.000 1.135 60 Y CB -0.284 38.204 38.460 0.046 0.000 0.980 60 Y HN 0.002 nan 8.280 nan 0.000 0.499 61 I N 0.007 120.717 120.570 0.234 0.000 2.208 61 I HA -0.373 3.763 4.170 -0.056 0.000 0.245 61 I C 2.715 178.893 176.117 0.102 0.000 1.097 61 I CA 1.957 63.351 61.300 0.157 0.000 1.363 61 I CB -0.360 37.766 38.000 0.210 0.000 1.051 61 I HN 0.416 nan 8.210 nan 0.000 0.413 62 M N 0.619 120.289 119.600 0.117 0.000 2.099 62 M HA -0.209 4.237 4.480 -0.056 0.000 0.262 62 M C 2.526 178.872 176.300 0.077 0.000 1.067 62 M CA 2.485 57.891 55.300 0.177 0.000 1.124 62 M CB -0.337 32.309 32.600 0.078 0.000 1.353 62 M HN 0.378 nan 8.290 nan 0.000 0.410 63 T N -1.642 112.903 114.554 -0.015 0.000 2.833 63 T HA -0.110 4.206 4.350 -0.056 0.000 0.269 63 T C 1.525 176.151 174.700 -0.124 0.000 1.054 63 T CA 1.293 63.359 62.100 -0.057 0.000 1.135 63 T CB -0.445 68.390 68.868 -0.055 0.000 0.869 63 T HN 0.495 nan 8.240 nan 0.000 0.466 64 K N 0.662 120.934 120.400 -0.214 0.000 2.417 64 K HA 0.254 4.541 4.320 -0.056 0.000 0.196 64 K C 0.125 176.596 176.600 -0.217 0.000 1.023 64 K CA -0.302 55.834 56.287 -0.252 0.000 1.122 64 K CB 0.134 32.381 32.500 -0.422 0.000 0.850 64 K HN 0.298 nan 8.250 nan 0.000 0.521 65 R N 0.844 121.207 120.500 -0.228 0.000 3.322 65 R HA -0.177 4.130 4.340 -0.056 0.000 0.253 65 R C 0.496 176.511 176.300 -0.474 0.000 0.987 65 R CA 0.096 55.918 56.100 -0.463 0.000 0.666 65 R CB -2.225 27.853 30.300 -0.369 0.000 1.072 65 R HN 0.262 nan 8.270 nan 0.000 0.447 66 L N -0.087 120.962 121.223 -0.289 0.000 2.492 66 L HA 0.003 4.309 4.340 -0.056 0.000 0.223 66 L C 1.092 177.867 176.870 -0.159 0.000 1.132 66 L CA 0.234 54.985 54.840 -0.148 0.000 0.850 66 L CB -0.371 41.669 42.059 -0.033 0.000 0.966 66 L HN 0.272 nan 8.230 nan 0.000 0.454 67 Y N -1.080 119.163 120.300 -0.096 0.000 2.300 67 Y HA 0.409 4.954 4.550 -0.008 0.000 0.328 67 Y C 0.101 175.947 175.900 -0.090 0.000 1.270 67 Y CA -2.156 55.833 58.100 -0.185 0.000 1.352 67 Y CB -0.050 38.312 38.460 -0.164 0.000 1.286 67 Y HN -0.108 nan 8.280 nan 0.000 0.536 68 D N 1.392 121.799 120.400 0.012 0.000 2.389 68 D HA 0.043 4.649 4.640 -0.056 0.000 0.247 68 D C 0.638 177.049 176.300 0.185 0.000 1.128 68 D CA -0.116 53.958 54.000 0.123 0.000 0.884 68 D CB 0.923 41.720 40.800 -0.005 0.000 1.194 68 D HN 0.628 nan 8.370 nan 0.000 0.441 69 E N 2.686 122.969 120.200 0.138 0.000 2.208 69 E HA -0.134 4.182 4.350 -0.056 0.000 0.193 69 E C 1.290 177.948 176.600 0.098 0.000 0.988 69 E CA 0.651 57.142 56.400 0.152 0.000 0.828 69 E CB 0.094 29.843 29.700 0.081 0.000 0.763 69 E HN 0.522 nan 8.360 nan 0.000 0.478 70 K N 0.173 120.610 120.400 0.062 0.000 2.128 70 K HA -0.016 4.270 4.320 -0.056 0.000 0.202 70 K C 0.370 176.983 176.600 0.022 0.000 1.050 70 K CA 0.655 56.964 56.287 0.037 0.000 0.966 70 K CB 0.483 33.001 32.500 0.029 0.000 0.759 70 K HN -0.074 nan 8.250 nan 0.000 0.454 71 Q N 1.481 121.271 119.800 -0.017 0.000 2.571 71 Q HA 0.135 4.441 4.340 -0.056 0.000 0.243 71 Q C -0.379 175.519 176.000 -0.170 0.000 1.055 71 Q CA -0.014 55.747 55.803 -0.070 0.000 0.815 71 Q CB 1.760 30.404 28.738 -0.156 0.000 1.151 71 Q HN 0.286 nan 8.270 nan 0.000 0.519 72 Q N 0.079 119.851 119.800 -0.047 0.000 2.541 72 Q HA -0.125 4.182 4.340 -0.056 0.000 0.215 72 Q C 0.794 176.724 176.000 -0.116 0.000 0.977 72 Q CA 0.802 56.557 55.803 -0.080 0.000 0.934 72 Q CB -0.076 28.567 28.738 -0.158 0.000 0.988 72 Q HN 0.669 nan 8.270 nan 0.000 0.521 73 H N -2.058 116.948 119.070 -0.106 0.000 2.563 73 H HA 0.158 4.687 4.556 -0.045 0.000 0.264 73 H C 0.428 175.635 175.328 -0.202 0.000 0.957 73 H CA -0.371 55.606 56.048 -0.119 0.000 1.173 73 H CB 0.310 30.028 29.762 -0.072 0.000 1.420 73 H HN -0.009 nan 8.280 nan 0.000 0.551 74 I N 2.634 122.772 120.570 -0.720 0.000 2.441 74 I HA 0.123 4.260 4.170 -0.056 0.000 0.287 74 I C -0.242 175.440 176.117 -0.724 0.000 1.049 74 I CA -0.603 60.274 61.300 -0.705 0.000 1.381 74 I CB 1.377 38.948 38.000 -0.715 0.000 1.409 74 I HN 0.089 nan 8.210 nan 0.000 0.523 75 V N 7.996 127.370 119.914 -0.902 0.000 2.444 75 V HA 0.309 4.395 4.120 -0.056 0.000 0.294 75 V C -0.770 174.842 176.094 -0.802 0.000 1.022 75 V CA -0.746 61.028 62.300 -0.877 0.000 0.850 75 V CB 1.526 32.653 31.823 -1.161 0.000 0.992 75 V HN 0.380 nan 8.190 nan 0.000 0.426 76 Y N 3.469 123.617 120.300 -0.253 0.000 2.341 76 Y HA 0.411 4.904 4.550 -0.095 0.000 0.340 76 Y C 1.058 176.908 175.900 -0.083 0.000 0.997 76 Y CA -0.927 57.082 58.100 -0.152 0.000 1.149 76 Y CB 1.146 39.534 38.460 -0.120 0.000 1.171 76 Y HN 0.806 nan 8.280 nan 0.000 0.494 77 C N -1.991 117.378 119.300 0.114 0.000 3.386 77 C HA 0.179 4.605 4.460 -0.056 0.000 0.279 77 C C 2.029 177.094 174.990 0.125 0.000 1.508 77 C CA -0.051 59.047 59.018 0.133 0.000 1.801 77 C CB -1.125 26.722 27.740 0.178 0.000 2.798 77 C HN 0.886 nan 8.230 nan 0.000 0.605 78 S N 2.194 117.958 115.700 0.107 0.000 2.368 78 S HA -0.302 4.134 4.470 -0.056 0.000 0.226 78 S C 1.174 175.813 174.600 0.064 0.000 1.044 78 S CA 2.099 60.346 58.200 0.080 0.000 1.062 78 S CB -0.850 62.384 63.200 0.057 0.000 0.931 78 S HN 0.821 nan 8.310 nan 0.000 0.440 79 N N 1.215 119.946 118.700 0.051 0.000 2.714 79 N HA 0.121 4.827 4.740 -0.056 0.000 0.298 79 N C -1.114 174.430 175.510 0.056 0.000 1.298 79 N CA -0.122 52.952 53.050 0.040 0.000 1.007 79 N CB 0.108 38.604 38.487 0.014 0.000 1.318 79 N HN 0.480 nan 8.380 nan 0.000 0.516 80 D N 0.555 121.007 120.400 0.087 0.000 2.602 80 D HA 0.024 4.630 4.640 -0.056 0.000 0.236 80 D C 1.067 177.448 176.300 0.136 0.000 1.209 80 D CA -0.596 53.477 54.000 0.122 0.000 0.831 80 D CB 1.984 42.879 40.800 0.158 0.000 1.478 80 D HN 0.125 nan 8.370 nan 0.000 0.438 81 L N 2.655 123.967 121.223 0.149 0.000 2.129 81 L HA -0.177 4.129 4.340 -0.056 0.000 0.212 81 L C 1.949 178.876 176.870 0.095 0.000 1.087 81 L CA 1.319 56.220 54.840 0.101 0.000 0.757 81 L CB -0.200 41.910 42.059 0.085 0.000 0.896 81 L HN 0.438 nan 8.230 nan 0.000 0.434 82 L N 0.714 122.032 121.223 0.159 0.000 2.127 82 L HA -0.078 4.228 4.340 -0.056 0.000 0.211 82 L C 2.330 179.345 176.870 0.241 0.000 1.089 82 L CA 2.017 56.975 54.840 0.197 0.000 0.757 82 L CB -1.278 40.970 42.059 0.314 0.000 0.899 82 L HN 0.318 nan 8.230 nan 0.000 0.434 83 G N -1.435 107.479 108.800 0.190 0.000 2.408 83 G HA2 -0.231 3.696 3.960 -0.056 0.000 0.217 83 G HA3 -0.231 3.696 3.960 -0.056 0.000 0.217 83 G C 1.345 176.333 174.900 0.147 0.000 1.150 83 G CA 0.706 45.909 45.100 0.173 0.000 0.776 83 G HN 0.432 nan 8.290 nan 0.000 0.542 84 D N 0.280 120.744 120.400 0.105 0.000 2.178 84 D HA -0.029 4.577 4.640 -0.056 0.000 0.202 84 D C 2.574 178.904 176.300 0.050 0.000 0.974 84 D CA 0.468 54.508 54.000 0.067 0.000 0.841 84 D CB 0.146 40.972 40.800 0.042 0.000 0.953 84 D HN 0.287 nan 8.370 nan 0.000 0.478 85 L N -0.405 120.849 121.223 0.052 0.000 2.023 85 L HA -0.114 4.193 4.340 -0.056 0.000 0.205 85 L C 2.328 179.163 176.870 -0.059 0.000 1.073 85 L CA 0.844 55.666 54.840 -0.030 0.000 0.745 85 L CB -0.312 41.704 42.059 -0.072 0.000 0.900 85 L HN -0.059 nan 8.230 nan 0.000 0.435 86 F N 0.076 119.986 119.950 -0.065 0.000 2.456 86 F HA 0.049 4.546 4.527 -0.048 0.000 0.298 86 F C 1.887 177.668 175.800 -0.032 0.000 1.104 86 F CA 1.018 58.967 58.000 -0.085 0.000 1.435 86 F CB -0.323 38.615 39.000 -0.103 0.000 1.078 86 F HN 0.223 nan 8.300 nan 0.000 0.546 87 G N 0.769 109.674 108.800 0.175 0.000 2.168 87 G HA2 -0.217 3.709 3.960 -0.056 0.000 0.257 87 G HA3 -0.217 3.709 3.960 -0.056 0.000 0.257 87 G C 0.017 174.999 174.900 0.137 0.000 0.997 87 G CA 0.414 45.584 45.100 0.117 0.000 0.708 87 G HN 0.677 nan 8.290 nan 0.000 0.520 88 V N -4.292 115.734 119.914 0.186 0.000 3.102 88 V HA 0.921 5.007 4.120 -0.056 0.000 0.312 88 V C -1.295 174.878 176.094 0.133 0.000 1.135 88 V CA -1.220 61.171 62.300 0.151 0.000 1.022 88 V CB 2.052 33.977 31.823 0.171 0.000 1.056 88 V HN -0.037 nan 8.190 nan 0.000 0.436 89 P HA 0.151 nan 4.420 nan 0.000 0.230 89 P C 0.337 177.695 177.300 0.098 0.000 1.168 89 P CA 1.069 64.229 63.100 0.099 0.000 0.793 89 P CB 0.473 32.223 31.700 0.083 0.000 0.851 90 S N -0.744 115.001 115.700 0.074 0.000 2.615 90 S HA 0.668 5.104 4.470 -0.056 0.000 0.268 90 S C -1.082 173.527 174.600 0.014 0.000 1.146 90 S CA -0.886 57.292 58.200 -0.036 0.000 0.818 90 S CB 1.038 64.196 63.200 -0.069 0.000 1.111 90 S HN 0.153 nan 8.310 nan 0.000 0.465 91 F N -1.589 118.203 119.950 -0.263 0.000 2.779 91 F HA 0.870 5.373 4.527 -0.040 0.000 0.316 91 F C -0.758 174.943 175.800 -0.165 0.000 1.164 91 F CA -0.728 57.144 58.000 -0.213 0.000 0.924 91 F CB 1.138 39.925 39.000 -0.354 0.000 1.348 91 F HN 0.798 nan 8.300 nan 0.000 0.467 92 S N 0.381 116.125 115.700 0.073 0.000 2.475 92 S HA 0.515 4.951 4.470 -0.056 0.000 0.298 92 S C 0.402 175.146 174.600 0.241 0.000 1.119 92 S CA -0.480 57.761 58.200 0.069 0.000 1.085 92 S CB 1.646 64.972 63.200 0.211 0.000 1.028 92 S HN 0.711 nan 8.310 nan 0.000 0.489 93 V N 5.878 125.891 119.914 0.165 0.000 2.568 93 V HA -0.132 3.954 4.120 -0.056 0.000 0.253 93 V C 2.210 178.503 176.094 0.332 0.000 1.072 93 V CA 1.774 64.234 62.300 0.267 0.000 1.084 93 V CB -0.640 31.278 31.823 0.159 0.000 0.676 93 V HN 0.842 nan 8.190 nan 0.000 0.469 94 K N 0.198 120.726 120.400 0.214 0.000 2.362 94 K HA -0.080 4.206 4.320 -0.056 0.000 0.200 94 K C 0.692 177.324 176.600 0.052 0.000 1.046 94 K CA 0.598 56.932 56.287 0.079 0.000 0.952 94 K CB -0.080 32.382 32.500 -0.063 0.000 0.753 94 K HN 0.585 nan 8.250 nan 0.000 0.466 95 E N 1.191 121.514 120.200 0.205 0.000 1.852 95 E HA 0.022 4.338 4.350 -0.056 0.000 0.276 95 E C 0.137 176.918 176.600 0.301 0.000 1.163 95 E CA -0.129 56.381 56.400 0.184 0.000 1.117 95 E CB 0.012 29.836 29.700 0.207 0.000 1.124 95 E HN 0.382 nan 8.360 nan 0.000 0.458 96 H N 1.145 120.278 119.070 0.106 0.000 2.352 96 H HA -0.171 4.350 4.556 -0.058 0.000 0.299 96 H C 2.318 177.709 175.328 0.105 0.000 1.097 96 H CA 0.935 57.052 56.048 0.116 0.000 1.311 96 H CB 0.236 30.017 29.762 0.032 0.000 1.377 96 H HN 0.259 nan 8.280 nan 0.000 0.504 97 R N 1.663 122.261 120.500 0.163 0.000 2.081 97 R HA -0.147 4.159 4.340 -0.056 0.000 0.235 97 R C 2.318 178.703 176.300 0.142 0.000 1.131 97 R CA 1.533 57.691 56.100 0.095 0.000 0.960 97 R CB -0.062 30.270 30.300 0.054 0.000 0.856 97 R HN 0.200 nan 8.270 nan 0.000 0.436 98 K N 0.452 120.944 120.400 0.153 0.000 2.063 98 K HA -0.142 4.145 4.320 -0.056 0.000 0.208 98 K C 2.087 178.762 176.600 0.125 0.000 1.048 98 K CA 1.733 58.111 56.287 0.150 0.000 0.928 98 K CB -0.116 32.498 32.500 0.190 0.000 0.713 98 K HN 0.222 nan 8.250 nan 0.000 0.442 99 I N 0.012 120.688 120.570 0.177 0.000 2.226 99 I HA -0.282 3.855 4.170 -0.056 0.000 0.245 99 I C 1.954 178.012 176.117 -0.097 0.000 1.100 99 I CA 1.167 62.508 61.300 0.067 0.000 1.374 99 I CB -0.301 37.803 38.000 0.174 0.000 1.057 99 I HN 0.172 nan 8.210 nan 0.000 0.413 100 Y N 1.165 121.354 120.300 -0.184 0.000 2.181 100 Y HA -0.235 4.280 4.550 -0.057 0.000 0.288 100 Y C 2.882 178.528 175.900 -0.423 0.000 1.146 100 Y CA 1.718 59.590 58.100 -0.379 0.000 1.164 100 Y CB -1.036 37.269 38.460 -0.258 0.000 0.982 100 Y HN 0.124 nan 8.280 nan 0.000 0.515 101 T N 0.298 114.857 114.554 0.009 0.000 2.788 101 T HA -0.235 4.082 4.350 -0.056 0.000 0.268 101 T C 2.091 176.718 174.700 -0.121 0.000 1.044 101 T CA 1.453 63.581 62.100 0.046 0.000 1.139 101 T CB -0.287 68.621 68.868 0.066 0.000 0.867 101 T HN 0.261 nan 8.240 nan 0.000 0.454 102 M N 1.028 120.426 119.600 -0.336 0.000 2.099 102 M HA -0.011 4.435 4.480 -0.056 0.000 0.262 102 M C 2.103 178.126 176.300 -0.463 0.000 1.067 102 M CA 1.610 56.562 55.300 -0.580 0.000 1.124 102 M CB -0.838 30.920 32.600 -1.403 0.000 1.353 102 M HN 0.258 nan 8.290 nan 0.000 0.410 103 I N -0.259 120.020 120.570 -0.485 0.000 2.127 103 I HA -0.353 3.784 4.170 -0.056 0.000 0.241 103 I C 2.226 178.209 176.117 -0.223 0.000 1.075 103 I CA 1.363 62.417 61.300 -0.410 0.000 1.334 103 I CB -0.794 36.884 38.000 -0.536 0.000 1.040 103 I HN 0.183 nan 8.210 nan 0.000 0.405 104 Y N 1.164 121.379 120.300 -0.142 0.000 2.165 104 Y HA -0.271 4.246 4.550 -0.054 0.000 0.286 104 Y C 2.650 178.499 175.900 -0.086 0.000 1.155 104 Y CA 1.620 59.670 58.100 -0.083 0.000 1.164 104 Y CB -0.901 37.539 38.460 -0.032 0.000 0.978 104 Y HN 0.290 nan 8.280 nan 0.000 0.513 105 R N 0.016 120.542 120.500 0.043 0.000 2.276 105 R HA -0.007 4.300 4.340 -0.056 0.000 0.203 105 R C 0.554 176.827 176.300 -0.045 0.000 1.017 105 R CA 1.279 57.375 56.100 -0.008 0.000 1.010 105 R CB -0.325 29.952 30.300 -0.039 0.000 0.900 105 R HN 0.139 nan 8.270 nan 0.000 0.469 106 N N 0.739 119.391 118.700 -0.080 0.000 2.380 106 N HA 0.203 4.909 4.740 -0.056 0.000 0.255 106 N C -0.946 174.523 175.510 -0.069 0.000 1.158 106 N CA -0.000 52.992 53.050 -0.096 0.000 0.878 106 N CB 0.685 39.075 38.487 -0.161 0.000 1.138 106 N HN 0.193 nan 8.380 nan 0.000 0.509 107 L N 0.539 121.748 121.223 -0.023 0.000 2.333 107 L HA 0.545 4.851 4.340 -0.056 0.000 0.269 107 L C 0.500 177.373 176.870 0.007 0.000 1.010 107 L CA -1.073 53.769 54.840 0.002 0.000 0.818 107 L CB 2.051 44.142 42.059 0.052 0.000 1.306 107 L HN -0.189 nan 8.230 nan 0.000 0.430 108 V N 0.000 119.920 119.914 0.011 0.000 2.409 108 V HA 0.000 4.086 4.120 -0.056 0.000 0.244 108 V CA 0.000 62.305 62.300 0.008 0.000 1.235 108 V CB 0.000 31.828 31.823 0.007 0.000 1.184 108 V HN 0.000 nan 8.190 nan 0.000 0.556