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 3izr_1_k DATA FIRST_RESID 36 DATA SEQUENCE GTKRVHFVRN LIREVAGFAP YEKRITELLK VGKDKRALKV AKRKLGTHKR DATA SEQUENCE AKKKREEMSS VLRKMRSAGG GAGDKKK 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 36 G HA2 0.000 nan 3.960 nan 0.000 0.000 36 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 36 G C 0.000 175.043 174.900 0.238 0.000 0.000 36 G CA 0.000 45.254 45.100 0.256 0.000 0.000 37 T N 1.429 116.055 114.554 0.119 0.000 2.868 37 T HA 0.567 4.917 4.350 0.000 0.000 0.292 37 T C 0.232 174.974 174.700 0.070 0.000 1.028 37 T CA -0.284 61.868 62.100 0.087 0.000 1.059 37 T CB 1.528 70.428 68.868 0.055 0.000 0.991 37 T HN 0.375 nan 8.240 nan 0.000 0.531 38 K N 0.596 121.027 120.400 0.052 0.000 2.552 38 K HA -0.025 4.295 4.320 0.000 0.000 0.276 38 K C 1.557 178.192 176.600 0.059 0.000 0.960 38 K CA 0.050 56.367 56.287 0.050 0.000 0.961 38 K CB 0.255 32.775 32.500 0.033 0.000 0.902 38 K HN 0.651 nan 8.250 nan 0.000 0.515 39 R N 1.012 121.553 120.500 0.069 0.000 2.093 39 R HA -0.002 4.338 4.340 0.000 0.000 0.224 39 R C 0.236 176.584 176.300 0.079 0.000 1.101 39 R CA 0.322 56.465 56.100 0.072 0.000 0.979 39 R CB 0.208 30.555 30.300 0.078 0.000 0.877 39 R HN 0.386 nan 8.270 nan 0.000 0.441 40 V N 1.380 121.356 119.914 0.104 0.000 3.098 40 V HA -0.162 3.958 4.120 0.000 0.000 0.298 40 V C -0.063 176.132 176.094 0.168 0.000 1.200 40 V CA 1.127 63.526 62.300 0.165 0.000 1.321 40 V CB 0.426 32.325 31.823 0.126 0.000 0.947 40 V HN 0.455 nan 8.190 nan 0.000 0.513 41 H N 3.104 122.224 119.070 0.084 0.000 2.977 41 H HA 0.663 5.219 4.556 0.000 0.000 0.350 41 H C -0.686 174.759 175.328 0.195 0.000 1.238 41 H CA -0.192 55.912 56.048 0.094 0.000 1.124 41 H CB 1.228 31.011 29.762 0.035 0.000 1.866 41 H HN 0.524 nan 8.280 nan 0.000 0.550 42 F N 0.410 120.083 119.950 -0.462 0.000 2.183 42 F HA -0.184 4.343 4.527 0.000 0.000 0.318 42 F C -0.716 174.942 175.800 -0.235 0.000 0.817 42 F CA 0.587 58.398 58.000 -0.315 0.000 0.912 42 F CB -1.408 37.538 39.000 -0.090 0.000 4.135 42 F HN 0.400 nan 8.300 nan 0.000 0.137 43 V N 1.078 120.998 119.914 0.011 0.000 5.291 43 V HA 0.178 4.298 4.120 0.000 0.000 0.121 43 V C 1.651 177.624 176.094 -0.202 0.000 1.045 43 V CA 0.544 62.794 62.300 -0.082 0.000 1.244 43 V CB 0.009 31.811 31.823 -0.036 0.000 1.865 43 V HN 0.703 nan 8.190 nan 0.000 0.566 44 R N 1.245 121.589 120.500 -0.260 0.000 2.096 44 R HA -0.117 4.223 4.340 0.000 0.000 0.235 44 R C 1.910 178.003 176.300 -0.345 0.000 1.127 44 R CA 1.933 57.879 56.100 -0.257 0.000 0.968 44 R CB -0.461 29.722 30.300 -0.194 0.000 0.861 44 R HN 0.537 nan 8.270 nan 0.000 0.440 45 N N 1.082 119.416 118.700 -0.609 0.000 2.166 45 N HA -0.156 4.584 4.740 0.000 0.000 0.186 45 N C 1.685 176.984 175.510 -0.353 0.000 1.019 45 N CA 0.864 53.578 53.050 -0.560 0.000 0.856 45 N CB -0.197 37.782 38.487 -0.848 0.000 0.993 45 N HN 0.143 nan 8.380 nan 0.000 0.426 46 L N 0.365 121.413 121.223 -0.292 0.000 2.056 46 L HA 0.035 4.375 4.340 0.000 0.000 0.207 46 L C 1.806 178.586 176.870 -0.150 0.000 1.078 46 L CA 0.931 55.686 54.840 -0.142 0.000 0.749 46 L CB -0.154 41.886 42.059 -0.032 0.000 0.901 46 L HN 0.086 nan 8.230 nan 0.000 0.433 47 I N -0.514 119.967 120.570 -0.148 0.000 2.208 47 I HA -0.347 3.823 4.170 0.000 0.000 0.245 47 I C 2.630 178.652 176.117 -0.158 0.000 1.097 47 I CA 1.391 62.614 61.300 -0.128 0.000 1.363 47 I CB -0.254 37.682 38.000 -0.107 0.000 1.051 47 I HN 0.213 nan 8.210 nan 0.000 0.413 48 R N 0.301 120.685 120.500 -0.195 0.000 2.075 48 R HA -0.147 4.193 4.340 0.000 0.000 0.232 48 R C 2.196 178.330 176.300 -0.277 0.000 1.126 48 R CA 1.315 57.297 56.100 -0.197 0.000 0.963 48 R CB -0.209 29.981 30.300 -0.183 0.000 0.858 48 R HN 0.443 nan 8.270 nan 0.000 0.435 49 E N -0.029 119.941 120.200 -0.384 0.000 2.051 49 E HA -0.166 4.184 4.350 0.000 0.000 0.192 49 E C 2.030 177.913 176.600 -1.195 0.000 0.991 49 E CA 1.314 57.240 56.400 -0.791 0.000 0.799 49 E CB -0.005 29.251 29.700 -0.740 0.000 0.748 49 E HN 0.076 nan 8.360 nan 0.000 0.449 50 V N 1.254 120.799 119.914 -0.614 0.000 2.343 50 V HA -0.273 3.847 4.120 0.000 0.000 0.247 50 V C 2.261 178.284 176.094 -0.119 0.000 1.051 50 V CA 1.922 64.092 62.300 -0.216 0.000 1.036 50 V CB -0.555 31.251 31.823 -0.028 0.000 0.654 50 V HN 0.333 nan 8.190 nan 0.000 0.451 51 A N 0.027 122.759 122.820 -0.146 0.000 1.969 51 A HA -0.018 4.302 4.320 0.000 0.000 0.218 51 A C 2.359 179.901 177.584 -0.070 0.000 1.169 51 A CA 1.679 53.664 52.037 -0.086 0.000 0.635 51 A CB -0.961 17.985 19.000 -0.090 0.000 0.810 51 A HN 0.532 nan 8.150 nan 0.000 0.445 52 G N -0.999 107.739 108.800 -0.102 0.000 2.402 52 G HA2 -0.072 3.888 3.960 0.000 0.000 0.216 52 G HA3 -0.072 3.888 3.960 0.000 0.000 0.216 52 G C 1.271 176.318 174.900 0.245 0.000 1.162 52 G CA 0.993 46.106 45.100 0.022 0.000 0.777 52 G HN 0.380 nan 8.290 nan 0.000 0.539 53 F N 1.901 121.940 119.950 0.148 0.000 2.146 53 F HA 0.111 4.638 4.527 0.000 0.000 0.298 53 F C 3.014 178.853 175.800 0.065 0.000 1.096 53 F CA 0.158 58.236 58.000 0.131 0.000 1.275 53 F CB -1.103 37.950 39.000 0.088 0.000 1.008 53 F HN 0.253 nan 8.300 nan 0.000 0.480 54 A N 0.431 123.364 122.820 0.188 0.000 1.908 54 A HA -0.139 4.181 4.320 0.000 0.000 0.218 54 A C -0.091 177.503 177.584 0.016 0.000 1.181 54 A CA 1.675 53.757 52.037 0.075 0.000 0.627 54 A CB -1.992 17.031 19.000 0.039 0.000 0.818 54 A HN 0.246 nan 8.150 nan 0.000 0.445 55 P HA -0.081 nan 4.420 nan 0.000 0.217 55 P C 0.863 178.067 177.300 -0.160 0.000 1.151 55 P CA 0.846 63.864 63.100 -0.137 0.000 0.828 55 P CB -0.139 31.413 31.700 -0.247 0.000 0.788 56 Y N 0.383 120.707 120.300 0.040 0.000 2.181 56 Y HA -0.161 4.389 4.550 0.000 0.000 0.288 56 Y C 2.402 178.301 175.900 -0.002 0.000 1.146 56 Y CA 1.304 59.425 58.100 0.035 0.000 1.164 56 Y CB -0.934 37.574 38.460 0.080 0.000 0.982 56 Y HN 0.035 nan 8.280 nan 0.000 0.515 57 E N 0.103 120.368 120.200 0.107 0.000 2.051 57 E HA -0.220 4.130 4.350 0.000 0.000 0.192 57 E C 2.117 178.715 176.600 -0.004 0.000 0.991 57 E CA 1.280 57.679 56.400 -0.001 0.000 0.799 57 E CB -0.144 29.515 29.700 -0.068 0.000 0.748 57 E HN 0.454 nan 8.360 nan 0.000 0.449 58 K N 0.415 120.808 120.400 -0.011 0.000 2.057 58 K HA -0.117 4.203 4.320 0.000 0.000 0.207 58 K C 2.293 178.878 176.600 -0.024 0.000 1.049 58 K CA 0.923 57.197 56.287 -0.022 0.000 0.931 58 K CB -0.049 32.433 32.500 -0.030 0.000 0.714 58 K HN -0.036 nan 8.250 nan 0.000 0.440 59 R N 0.590 121.070 120.500 -0.034 0.000 2.075 59 R HA -0.030 4.310 4.340 0.000 0.000 0.232 59 R C 2.284 178.585 176.300 0.001 0.000 1.126 59 R CA 1.209 57.290 56.100 -0.031 0.000 0.963 59 R CB -0.221 30.051 30.300 -0.047 0.000 0.858 59 R HN 0.187 nan 8.270 nan 0.000 0.435 60 I N 0.397 120.980 120.570 0.021 0.000 2.286 60 I HA -0.263 3.907 4.170 0.000 0.000 0.248 60 I C 2.461 178.583 176.117 0.009 0.000 1.115 60 I CA 1.671 62.986 61.300 0.025 0.000 1.392 60 I CB -0.650 37.375 38.000 0.043 0.000 1.065 60 I HN 0.331 nan 8.210 nan 0.000 0.418 61 T N -1.402 113.153 114.554 0.001 0.000 2.788 61 T HA -0.157 4.193 4.350 0.000 0.000 0.268 61 T C 1.660 176.358 174.700 -0.003 0.000 1.044 61 T CA 1.251 63.349 62.100 -0.003 0.000 1.139 61 T CB -0.360 68.504 68.868 -0.007 0.000 0.867 61 T HN 0.221 nan 8.240 nan 0.000 0.454 62 E N 1.752 121.949 120.200 -0.006 0.000 2.077 62 E HA 0.083 4.433 4.350 0.000 0.000 0.193 62 E C 1.818 178.416 176.600 -0.003 0.000 0.989 62 E CA 0.668 57.063 56.400 -0.007 0.000 0.800 62 E CB -0.708 28.983 29.700 -0.014 0.000 0.746 62 E HN 0.505 nan 8.360 nan 0.000 0.452 63 L N 0.191 121.415 121.223 0.001 0.000 2.737 63 L HA 0.031 4.371 4.340 0.000 0.000 0.246 63 L C 0.758 177.630 176.870 0.004 0.000 1.153 63 L CA 0.339 55.182 54.840 0.004 0.000 0.920 63 L CB -0.029 42.036 42.059 0.010 0.000 1.090 63 L HN 0.103 nan 8.230 nan 0.000 0.430 64 L N -1.520 119.704 121.223 0.002 0.000 3.521 64 L HA 0.239 4.579 4.340 0.000 0.000 0.323 64 L C 0.128 176.998 176.870 0.000 0.000 1.268 64 L CA -0.115 54.727 54.840 0.002 0.000 1.064 64 L CB 0.256 42.317 42.059 0.003 0.000 1.455 64 L HN 0.143 nan 8.230 nan 0.000 0.622 65 K N -1.598 118.802 120.400 -0.001 0.000 1.804 65 K HA -0.164 4.156 4.320 0.000 0.000 0.814 65 K C 0.558 177.157 176.600 -0.002 0.000 2.081 65 K CA 0.290 56.576 56.287 -0.002 0.000 1.325 65 K CB -0.754 31.745 32.500 -0.001 0.000 2.487 65 K HN -0.150 nan 8.250 nan 0.000 0.272 66 V N -3.494 116.419 119.914 -0.002 0.000 0.649 66 V HA -0.340 3.780 4.120 0.000 0.000 0.092 66 V C 1.661 177.753 176.094 -0.003 0.000 1.327 66 V CA 2.420 64.718 62.300 -0.002 0.000 3.229 66 V CB -2.177 29.645 31.823 -0.001 0.000 0.469 66 V HN 1.145 nan 8.190 nan 0.000 0.466 67 G N 0.626 109.424 108.800 -0.004 0.000 2.476 67 G HA2 -0.278 3.682 3.960 0.000 0.000 0.218 67 G HA3 -0.278 3.682 3.960 0.000 0.000 0.218 67 G C 1.169 176.068 174.900 -0.003 0.000 1.164 67 G CA 1.577 46.674 45.100 -0.005 0.000 0.768 67 G HN 0.661 nan 8.290 nan 0.000 0.560 68 K N 1.039 121.437 120.400 -0.002 0.000 2.063 68 K HA -0.122 4.198 4.320 0.000 0.000 0.208 68 K C 2.283 178.884 176.600 0.001 0.000 1.048 68 K CA 1.510 57.797 56.287 -0.001 0.000 0.928 68 K CB -0.375 32.125 32.500 -0.000 0.000 0.713 68 K HN 0.590 nan 8.250 nan 0.000 0.442 69 D N 1.005 121.406 120.400 0.001 0.000 2.178 69 D HA -0.172 4.468 4.640 0.000 0.000 0.202 69 D C 1.357 177.658 176.300 0.002 0.000 0.974 69 D CA 1.124 55.125 54.000 0.002 0.000 0.841 69 D CB 0.021 40.823 40.800 0.002 0.000 0.953 69 D HN -0.043 nan 8.370 nan 0.000 0.478 70 K N 0.643 121.043 120.400 0.001 0.000 2.148 70 K HA 0.044 4.364 4.320 0.000 0.000 0.204 70 K C 2.459 179.058 176.600 -0.001 0.000 1.050 70 K CA 0.677 56.964 56.287 0.000 0.000 0.942 70 K CB -0.244 32.255 32.500 -0.001 0.000 0.724 70 K HN 0.141 nan 8.250 nan 0.000 0.446 71 R N -0.019 120.480 120.500 -0.001 0.000 2.096 71 R HA -0.045 4.295 4.340 0.000 0.000 0.235 71 R C 2.219 178.520 176.300 0.003 0.000 1.127 71 R CA 1.313 57.412 56.100 -0.002 0.000 0.968 71 R CB -0.401 29.898 30.300 -0.001 0.000 0.861 71 R HN 0.205 nan 8.270 nan 0.000 0.440 72 A N 1.060 123.884 122.820 0.006 0.000 1.877 72 A HA -0.132 4.188 4.320 0.000 0.000 0.216 72 A C 2.143 179.733 177.584 0.010 0.000 1.186 72 A CA 1.193 53.235 52.037 0.009 0.000 0.620 72 A CB -0.490 18.515 19.000 0.009 0.000 0.822 72 A HN 0.170 nan 8.150 nan 0.000 0.443 73 L N -0.977 120.250 121.223 0.007 0.000 2.072 73 L HA -0.127 4.213 4.340 0.000 0.000 0.205 73 L C 2.646 179.521 176.870 0.007 0.000 1.079 73 L CA 1.268 56.112 54.840 0.007 0.000 0.752 73 L CB -0.433 41.629 42.059 0.005 0.000 0.906 73 L HN 0.242 nan 8.230 nan 0.000 0.436 74 K N -0.017 120.385 120.400 0.003 0.000 2.057 74 K HA -0.155 4.165 4.320 0.000 0.000 0.207 74 K C 2.119 178.719 176.600 0.001 0.000 1.049 74 K CA 1.196 57.482 56.287 -0.002 0.000 0.931 74 K CB -0.418 32.076 32.500 -0.009 0.000 0.714 74 K HN 0.111 nan 8.250 nan 0.000 0.440 75 V N 1.173 121.090 119.914 0.005 0.000 2.343 75 V HA -0.239 3.881 4.120 0.000 0.000 0.247 75 V C 2.304 178.425 176.094 0.045 0.000 1.051 75 V CA 2.072 64.390 62.300 0.030 0.000 1.036 75 V CB -0.397 31.447 31.823 0.035 0.000 0.654 75 V HN 0.375 nan 8.190 nan 0.000 0.451 76 A N -0.974 121.863 122.820 0.028 0.000 1.930 76 A HA -0.154 4.166 4.320 0.000 0.000 0.217 76 A C 1.916 179.514 177.584 0.023 0.000 1.175 76 A CA 1.304 53.356 52.037 0.025 0.000 0.627 76 A CB -0.359 18.651 19.000 0.017 0.000 0.815 76 A HN 0.538 nan 8.150 nan 0.000 0.443 77 K N -0.406 120.006 120.400 0.020 0.000 3.165 77 K HA 0.258 4.578 4.320 0.000 0.000 0.270 77 K C 0.010 176.623 176.600 0.021 0.000 1.111 77 K CA 0.054 56.350 56.287 0.016 0.000 1.216 77 K CB -0.128 32.378 32.500 0.011 0.000 1.229 77 K HN 0.324 nan 8.250 nan 0.000 0.435 78 R N -0.808 119.710 120.500 0.030 0.000 2.756 78 R HA 0.137 4.478 4.340 0.000 0.000 0.273 78 R C 0.257 176.576 176.300 0.032 0.000 1.030 78 R CA -0.663 55.462 56.100 0.042 0.000 0.887 78 R CB 0.600 30.954 30.300 0.089 0.000 1.274 78 R HN -0.261 nan 8.270 nan 0.000 0.461 79 K N 0.663 121.074 120.400 0.018 0.000 2.002 79 K HA 0.105 4.425 4.320 0.000 0.000 0.209 79 K C 0.001 176.596 176.600 -0.008 0.000 1.048 79 K CA 1.424 57.705 56.287 -0.011 0.000 0.930 79 K CB -0.542 31.930 32.500 -0.047 0.000 0.714 79 K HN 0.509 nan 8.250 nan 0.000 0.438 80 L N -1.029 120.192 121.223 -0.004 0.000 2.612 80 L HA -0.161 4.179 4.340 0.000 0.000 0.719 80 L C 0.534 177.400 176.870 -0.006 0.000 1.250 80 L CA 0.018 54.867 54.840 0.015 0.000 1.367 80 L CB -1.567 40.507 42.059 0.026 0.000 2.110 80 L HN 0.398 nan 8.230 nan 0.000 0.940 81 G N -0.719 108.062 108.800 -0.031 0.000 2.789 81 G HA2 0.128 4.088 3.960 0.000 0.000 0.164 81 G HA3 0.128 4.088 3.960 0.000 0.000 0.164 81 G C 1.050 175.945 174.900 -0.008 0.000 1.279 81 G CA 0.798 45.885 45.100 -0.021 0.000 0.741 81 G HN 0.398 nan 8.290 nan 0.000 0.685 82 T N -0.254 114.268 114.554 -0.052 0.000 2.746 82 T HA -0.148 4.202 4.350 0.000 0.000 0.267 82 T C 2.026 176.790 174.700 0.107 0.000 1.039 82 T CA 1.924 64.028 62.100 0.007 0.000 1.142 82 T CB -0.625 68.234 68.868 -0.015 0.000 0.866 82 T HN 0.222 nan 8.240 nan 0.000 0.444 83 H N 1.667 120.760 119.070 0.039 0.000 2.387 83 H HA 0.168 4.724 4.556 0.000 0.000 0.299 83 H C 2.364 177.712 175.328 0.033 0.000 1.090 83 H CA 1.079 57.151 56.048 0.040 0.000 1.332 83 H CB -0.252 29.520 29.762 0.017 0.000 1.386 83 H HN 0.479 nan 8.280 nan 0.000 0.516 84 K N 0.561 121.050 120.400 0.147 0.000 2.057 84 K HA -0.081 4.239 4.320 0.000 0.000 0.207 84 K C 2.404 179.044 176.600 0.068 0.000 1.049 84 K CA 0.905 57.244 56.287 0.087 0.000 0.931 84 K CB 0.056 32.588 32.500 0.054 0.000 0.714 84 K HN 0.195 nan 8.250 nan 0.000 0.440 85 R N 0.218 120.757 120.500 0.065 0.000 2.073 85 R HA -0.044 4.296 4.340 0.000 0.000 0.229 85 R C 2.407 178.741 176.300 0.057 0.000 1.120 85 R CA 1.119 57.250 56.100 0.052 0.000 0.967 85 R CB -0.288 30.038 30.300 0.044 0.000 0.862 85 R HN 0.166 nan 8.270 nan 0.000 0.436 86 A N 1.396 124.265 122.820 0.081 0.000 1.902 86 A HA -0.216 4.104 4.320 0.000 0.000 0.217 86 A C 2.036 179.656 177.584 0.060 0.000 1.181 86 A CA 1.494 53.579 52.037 0.081 0.000 0.623 86 A CB -0.336 18.739 19.000 0.125 0.000 0.818 86 A HN 0.178 nan 8.150 nan 0.000 0.443 87 K N -0.419 120.017 120.400 0.061 0.000 2.063 87 K HA -0.137 4.183 4.320 0.000 0.000 0.208 87 K C 2.132 178.749 176.600 0.029 0.000 1.048 87 K CA 1.472 57.782 56.287 0.038 0.000 0.928 87 K CB -0.076 32.444 32.500 0.033 0.000 0.713 87 K HN 0.286 nan 8.250 nan 0.000 0.442 88 K N 0.488 120.908 120.400 0.032 0.000 2.057 88 K HA -0.114 4.206 4.320 0.000 0.000 0.207 88 K C 1.890 178.501 176.600 0.019 0.000 1.049 88 K CA 1.069 57.370 56.287 0.024 0.000 0.931 88 K CB 0.063 32.577 32.500 0.024 0.000 0.714 88 K HN 0.076 nan 8.250 nan 0.000 0.440 89 K N 0.548 120.960 120.400 0.021 0.000 2.147 89 K HA -0.108 4.212 4.320 0.000 0.000 0.205 89 K C 2.051 178.657 176.600 0.011 0.000 1.049 89 K CA 0.990 57.287 56.287 0.015 0.000 0.936 89 K CB -0.102 32.408 32.500 0.017 0.000 0.722 89 K HN 0.165 nan 8.250 nan 0.000 0.446 90 R N 0.686 121.194 120.500 0.012 0.000 2.193 90 R HA -0.033 4.307 4.340 0.000 0.000 0.213 90 R C 1.247 177.549 176.300 0.004 0.000 1.055 90 R CA 0.586 56.690 56.100 0.007 0.000 0.995 90 R CB 0.165 30.470 30.300 0.008 0.000 0.893 90 R HN 0.087 nan 8.270 nan 0.000 0.459 91 E N 0.472 120.676 120.200 0.007 0.000 2.479 91 E HA 0.020 4.370 4.350 0.000 0.000 0.193 91 E C 0.321 176.924 176.600 0.004 0.000 1.049 91 E CA 0.426 56.829 56.400 0.005 0.000 0.870 91 E CB 0.369 30.073 29.700 0.007 0.000 0.944 91 E HN 0.436 nan 8.360 nan 0.000 0.492 92 E N 0.272 120.475 120.200 0.005 0.000 3.310 92 E HA 0.351 4.701 4.350 0.000 0.000 0.423 92 E C 0.775 177.375 176.600 0.001 0.000 0.353 92 E CA -0.344 56.059 56.400 0.004 0.000 2.521 92 E CB 0.480 30.183 29.700 0.005 0.000 2.229 92 E HN -0.044 nan 8.360 nan 0.000 0.443 93 M N 0.223 119.823 119.600 0.001 0.000 4.590 93 M HA 0.236 4.716 4.480 0.000 0.000 0.545 93 M C -0.967 175.333 176.300 -0.001 0.000 2.120 93 M CA 0.089 55.389 55.300 -0.000 0.000 0.513 93 M CB 0.381 32.981 32.600 -0.000 0.000 1.450 93 M HN 0.522 nan 8.290 nan 0.000 0.599 94 S N -1.620 114.079 115.700 -0.001 0.000 6.297 94 S HA 0.040 4.510 4.470 0.000 0.000 0.089 94 S C 0.543 175.142 174.600 -0.002 0.000 1.226 94 S CA 0.459 58.659 58.200 -0.001 0.000 1.326 94 S CB -0.540 62.659 63.200 -0.003 0.000 1.661 94 S HN 0.790 nan 8.310 nan 0.000 0.504 95 S N -0.447 115.250 115.700 -0.005 0.000 2.323 95 S HA 0.338 4.808 4.470 0.000 0.000 0.233 95 S C 0.684 175.278 174.600 -0.009 0.000 0.898 95 S CA 0.636 58.831 58.200 -0.007 0.000 1.321 95 S CB 0.463 63.657 63.200 -0.011 0.000 0.921 95 S HN 0.783 nan 8.310 nan 0.000 0.398 96 V N 1.957 121.865 119.914 -0.010 0.000 3.612 96 V HA 0.388 4.508 4.120 0.000 0.000 0.268 96 V C 1.835 177.922 176.094 -0.012 0.000 1.365 96 V CA 0.185 62.478 62.300 -0.011 0.000 1.044 96 V CB 0.251 32.068 31.823 -0.010 0.000 0.820 96 V HN 0.367 nan 8.190 nan 0.000 0.444 97 L N 0.148 121.365 121.223 -0.011 0.000 2.083 97 L HA -0.167 4.173 4.340 0.000 0.000 0.209 97 L C 2.707 179.569 176.870 -0.014 0.000 1.083 97 L CA 1.810 56.643 54.840 -0.011 0.000 0.752 97 L CB -0.460 41.593 42.059 -0.010 0.000 0.899 97 L HN 0.354 nan 8.230 nan 0.000 0.433 98 R N -0.579 119.912 120.500 -0.016 0.000 2.115 98 R HA -0.131 4.209 4.340 0.000 0.000 0.230 98 R C 2.265 178.552 176.300 -0.022 0.000 1.111 98 R CA 0.586 56.674 56.100 -0.019 0.000 0.976 98 R CB -0.207 30.080 30.300 -0.021 0.000 0.870 98 R HN 0.126 nan 8.270 nan 0.000 0.445 99 K N 0.579 120.967 120.400 -0.020 0.000 2.097 99 K HA -0.032 4.288 4.320 0.000 0.000 0.205 99 K C 1.883 178.471 176.600 -0.021 0.000 1.050 99 K CA 1.246 57.520 56.287 -0.022 0.000 0.938 99 K CB 0.066 32.554 32.500 -0.019 0.000 0.718 99 K HN 0.050 nan 8.250 nan 0.000 0.442 100 M N 0.450 120.039 119.600 -0.018 0.000 2.175 100 M HA -0.063 4.417 4.480 0.000 0.000 0.264 100 M C 1.943 178.232 176.300 -0.018 0.000 1.063 100 M CA 1.232 56.522 55.300 -0.017 0.000 1.119 100 M CB -0.766 31.826 32.600 -0.014 0.000 1.377 100 M HN 0.006 nan 8.290 nan 0.000 0.415 101 R N 0.085 120.574 120.500 -0.019 0.000 2.073 101 R HA -0.108 4.232 4.340 0.000 0.000 0.234 101 R C 2.405 178.691 176.300 -0.024 0.000 1.134 101 R CA 2.013 58.101 56.100 -0.020 0.000 0.952 101 R CB -0.779 29.509 30.300 -0.021 0.000 0.850 101 R HN 0.572 nan 8.270 nan 0.000 0.433 102 S N 0.001 115.684 115.700 -0.028 0.000 2.371 102 S HA -0.019 4.451 4.470 0.000 0.000 0.224 102 S C 2.210 176.792 174.600 -0.030 0.000 1.029 102 S CA 0.957 59.138 58.200 -0.032 0.000 0.978 102 S CB -0.146 63.031 63.200 -0.037 0.000 0.833 102 S HN 0.327 nan 8.310 nan 0.000 0.466 103 A N 1.819 124.622 122.820 -0.028 0.000 1.930 103 A HA 0.264 4.584 4.320 0.000 0.000 0.217 103 A C 2.373 179.943 177.584 -0.023 0.000 1.175 103 A CA 1.463 53.484 52.037 -0.027 0.000 0.627 103 A CB -1.699 17.286 19.000 -0.026 0.000 0.815 103 A HN 0.656 nan 8.150 nan 0.000 0.443 104 G N -0.535 108.252 108.800 -0.021 0.000 2.402 104 G HA2 0.052 4.012 3.960 0.000 0.000 0.216 104 G HA3 0.052 4.012 3.960 0.000 0.000 0.216 104 G C 1.510 176.399 174.900 -0.018 0.000 1.162 104 G CA 1.199 46.288 45.100 -0.018 0.000 0.777 104 G HN 0.675 nan 8.290 nan 0.000 0.539 105 G N 0.764 109.551 108.800 -0.020 0.000 2.418 105 G HA2 0.064 4.024 3.960 0.000 0.000 0.217 105 G HA3 0.064 4.024 3.960 0.000 0.000 0.217 105 G C 1.753 176.640 174.900 -0.021 0.000 1.158 105 G CA 1.334 46.421 45.100 -0.021 0.000 0.771 105 G HN 0.570 nan 8.290 nan 0.000 0.545 106 G N 0.908 109.693 108.800 -0.024 0.000 2.408 106 G HA2 0.108 4.069 3.960 0.000 0.000 0.217 106 G HA3 0.108 4.069 3.960 0.000 0.000 0.217 106 G C 2.005 176.892 174.900 -0.021 0.000 1.150 106 G CA 1.411 46.496 45.100 -0.024 0.000 0.776 106 G HN 0.613 nan 8.290 nan 0.000 0.542 107 A N 0.973 123.781 122.820 -0.020 0.000 1.898 107 A HA 0.182 4.502 4.320 0.000 0.000 0.216 107 A C 2.702 180.277 177.584 -0.014 0.000 1.181 107 A CA 1.988 54.015 52.037 -0.017 0.000 0.620 107 A CB -1.042 17.948 19.000 -0.017 0.000 0.819 107 A HN 0.487 nan 8.150 nan 0.000 0.442 108 G N -0.454 108.338 108.800 -0.014 0.000 2.442 108 G HA2 -0.201 3.759 3.960 0.000 0.000 0.219 108 G HA3 -0.201 3.759 3.960 0.000 0.000 0.219 108 G C 0.791 175.684 174.900 -0.012 0.000 1.141 108 G CA 1.262 46.355 45.100 -0.012 0.000 0.763 108 G HN 0.466 nan 8.290 nan 0.000 0.554 109 D N -0.797 119.595 120.400 -0.013 0.000 2.342 109 D HA 0.197 4.837 4.640 0.000 0.000 0.221 109 D C 1.131 177.425 176.300 -0.011 0.000 1.101 109 D CA 0.332 54.325 54.000 -0.012 0.000 0.837 109 D CB 0.583 41.374 40.800 -0.014 0.000 0.938 109 D HN 0.216 nan 8.370 nan 0.000 0.508 110 K N -0.189 120.204 120.400 -0.012 0.000 2.826 110 K HA 0.279 4.599 4.320 0.000 0.000 0.206 110 K C 0.591 177.185 176.600 -0.009 0.000 1.116 110 K CA 0.056 56.336 56.287 -0.010 0.000 1.045 110 K CB 0.601 33.094 32.500 -0.013 0.000 0.758 110 K HN -0.193 nan 8.250 nan 0.000 0.465 111 K N -0.565 119.830 120.400 -0.009 0.000 2.608 111 K HA 0.150 4.470 4.320 0.000 0.000 0.209 111 K C -0.359 176.237 176.600 -0.007 0.000 1.369 111 K CA -0.010 56.272 56.287 -0.008 0.000 1.029 111 K CB 1.062 33.557 32.500 -0.008 0.000 1.139 111 K HN -0.078 nan 8.250 nan 0.000 0.623 112 K N 0.000 120.396 120.400 -0.007 0.000 0.000 112 K HA 0.000 4.320 4.320 0.000 0.000 0.000 112 K CA 0.000 56.284 56.287 -0.005 0.000 0.000 112 K CB 0.000 32.496 32.500 -0.006 0.000 0.000 112 K HN 0.000 nan 8.250 nan 0.000 0.000