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 1fia_1_B DATA FIRST_RESID 10 DATA SEQUENCE VLTVXXXXXX XXXXXKPLRD SVKQALKNYF AQLNGQDVND LYELVLAEVE DATA SEQUENCE QPLLDMVMQY TRGNQTRAAL MMGINRGTLR KKLKKYGMN 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 10 V HA 0.000 nan 4.120 nan 0.000 0.244 10 V C 0.000 176.080 176.094 -0.024 0.000 1.182 10 V CA 0.000 62.289 62.300 -0.019 0.000 1.235 10 V CB 0.000 31.814 31.823 -0.014 0.000 1.184 11 L N 1.806 123.014 121.223 -0.025 0.000 2.265 11 L HA 0.694 5.035 4.340 0.001 0.000 0.289 11 L C 0.051 176.906 176.870 -0.025 0.000 1.033 11 L CA -0.390 54.432 54.840 -0.029 0.000 0.814 11 L CB 1.327 43.365 42.059 -0.034 0.000 1.203 11 L HN 0.701 nan 8.230 nan 0.000 0.423 12 T N 2.695 117.234 114.554 -0.025 0.000 2.792 12 T HA 0.536 4.886 4.350 0.001 0.000 0.280 12 T C 0.276 174.963 174.700 -0.022 0.000 0.990 12 T CA -0.516 61.572 62.100 -0.021 0.000 0.960 12 T CB 1.662 70.519 68.868 -0.018 0.000 0.939 12 T HN 0.210 nan 8.240 nan 0.000 0.439 26 P HA 0.102 nan 4.420 nan 0.000 0.267 26 P C 0.940 178.229 177.300 -0.018 0.000 1.200 26 P CA -0.536 62.555 63.100 -0.015 0.000 0.772 26 P CB 0.752 32.445 31.700 -0.011 0.000 0.855 27 L N 4.054 125.264 121.223 -0.022 0.000 2.079 27 L HA -0.198 4.142 4.340 0.001 0.000 0.210 27 L C 2.539 179.393 176.870 -0.026 0.000 1.081 27 L CA 1.802 56.626 54.840 -0.027 0.000 0.752 27 L CB -0.896 41.144 42.059 -0.033 0.000 0.896 27 L HN 0.377 nan 8.230 nan 0.000 0.433 28 R N -1.166 119.321 120.500 -0.021 0.000 2.159 28 R HA -0.178 4.162 4.340 0.001 0.000 0.237 28 R C 1.500 177.791 176.300 -0.016 0.000 1.131 28 R CA 1.746 57.836 56.100 -0.017 0.000 0.982 28 R CB -1.033 29.262 30.300 -0.009 0.000 0.868 28 R HN 0.407 nan 8.270 nan 0.000 0.453 29 D N 0.656 121.047 120.400 -0.014 0.000 2.183 29 D HA -0.029 4.611 4.640 0.001 0.000 0.203 29 D C 1.718 178.007 176.300 -0.018 0.000 0.969 29 D CA 1.149 55.142 54.000 -0.012 0.000 0.842 29 D CB 0.085 40.880 40.800 -0.008 0.000 0.957 29 D HN 0.258 nan 8.370 nan 0.000 0.484 30 S N 0.130 115.816 115.700 -0.025 0.000 2.402 30 S HA -0.079 4.391 4.470 0.001 0.000 0.229 30 S C 2.314 176.889 174.600 -0.042 0.000 1.021 30 S CA 0.324 58.506 58.200 -0.031 0.000 0.974 30 S CB 0.054 63.233 63.200 -0.034 0.000 0.800 30 S HN 0.085 nan 8.310 nan 0.000 0.484 31 V N 1.885 121.772 119.914 -0.045 0.000 2.307 31 V HA -0.159 3.962 4.120 0.001 0.000 0.245 31 V C 2.396 178.454 176.094 -0.060 0.000 1.045 31 V CA 1.489 63.753 62.300 -0.060 0.000 1.024 31 V CB -0.487 31.304 31.823 -0.053 0.000 0.651 31 V HN 0.392 nan 8.190 nan 0.000 0.449 32 K N -0.317 120.062 120.400 -0.035 0.000 2.009 32 K HA -0.293 4.027 4.320 0.001 0.000 0.210 32 K C 2.344 178.925 176.600 -0.032 0.000 1.049 32 K CA 2.122 58.396 56.287 -0.022 0.000 0.929 32 K CB -0.247 32.254 32.500 0.001 0.000 0.714 32 K HN 0.339 nan 8.250 nan 0.000 0.440 33 Q N 0.498 120.283 119.800 -0.026 0.000 2.077 33 Q HA -0.177 4.164 4.340 0.001 0.000 0.206 33 Q C 1.820 177.796 176.000 -0.040 0.000 0.989 33 Q CA 2.250 58.039 55.803 -0.022 0.000 0.853 33 Q CB -0.395 28.334 28.738 -0.016 0.000 0.907 33 Q HN 0.364 nan 8.270 nan 0.000 0.418 34 A N -0.212 122.572 122.820 -0.059 0.000 1.940 34 A HA -0.177 4.144 4.320 0.001 0.000 0.219 34 A C 2.101 179.617 177.584 -0.113 0.000 1.176 34 A CA 1.594 53.587 52.037 -0.072 0.000 0.631 34 A CB -0.767 18.180 19.000 -0.088 0.000 0.814 34 A HN 0.457 nan 8.150 nan 0.000 0.446 35 L N -1.320 119.790 121.223 -0.188 0.000 2.109 35 L HA -0.157 4.184 4.340 0.001 0.000 0.207 35 L C 2.553 179.170 176.870 -0.421 0.000 1.086 35 L CA 1.541 56.134 54.840 -0.413 0.000 0.760 35 L CB -0.353 41.445 42.059 -0.436 0.000 0.910 35 L HN 0.288 nan 8.230 nan 0.000 0.437 36 K N 0.316 120.640 120.400 -0.127 0.000 2.009 36 K HA -0.236 4.085 4.320 0.001 0.000 0.210 36 K C 1.860 178.479 176.600 0.031 0.000 1.049 36 K CA 2.055 58.359 56.287 0.028 0.000 0.929 36 K CB -0.344 32.185 32.500 0.048 0.000 0.714 36 K HN 0.205 nan 8.250 nan 0.000 0.440 37 N N -0.329 118.373 118.700 0.003 0.000 2.205 37 N HA -0.245 4.496 4.740 0.001 0.000 0.186 37 N C 1.749 177.276 175.510 0.028 0.000 1.015 37 N CA 1.151 54.211 53.050 0.017 0.000 0.862 37 N CB -0.157 38.337 38.487 0.012 0.000 0.986 37 N HN 0.263 nan 8.380 nan 0.000 0.429 38 Y N -0.195 120.020 120.300 -0.142 0.000 2.184 38 Y HA -0.056 4.493 4.550 -0.000 0.000 0.290 38 Y C 1.475 177.378 175.900 0.005 0.000 1.129 38 Y CA 1.460 59.480 58.100 -0.133 0.000 1.144 38 Y CB -0.552 37.732 38.460 -0.294 0.000 0.995 38 Y HN 0.010 nan 8.280 nan 0.000 0.513 39 F N 0.293 120.265 119.950 0.036 0.000 2.095 39 F HA -0.182 4.345 4.527 0.001 0.000 0.298 39 F C 2.703 178.441 175.800 -0.104 0.000 1.104 39 F CA 1.058 59.032 58.000 -0.043 0.000 1.232 39 F CB -1.630 37.400 39.000 0.049 0.000 0.987 39 F HN 0.154 nan 8.300 nan 0.000 0.475 40 A N -0.420 122.475 122.820 0.124 0.000 1.986 40 A HA -0.237 4.083 4.320 0.001 0.000 0.220 40 A C 1.888 179.460 177.584 -0.019 0.000 1.171 40 A CA 1.625 53.689 52.037 0.045 0.000 0.640 40 A CB -0.897 18.125 19.000 0.038 0.000 0.811 40 A HN 0.542 nan 8.150 nan 0.000 0.451 41 Q N -0.565 119.186 119.800 -0.081 0.000 2.282 41 Q HA 0.316 4.656 4.340 0.001 0.000 0.205 41 Q C 1.267 177.170 176.000 -0.163 0.000 0.915 41 Q CA -0.281 55.453 55.803 -0.115 0.000 0.949 41 Q CB 0.041 28.702 28.738 -0.128 0.000 1.035 41 Q HN 0.645 nan 8.270 nan 0.000 0.484 42 L N 0.308 121.447 121.223 -0.140 0.000 2.049 42 L HA -0.101 4.239 4.340 0.001 0.000 0.203 42 L C -0.041 176.789 176.870 -0.067 0.000 1.074 42 L CA 0.740 55.506 54.840 -0.125 0.000 0.749 42 L CB -0.415 41.603 42.059 -0.068 0.000 0.907 42 L HN 0.445 nan 8.230 nan 0.000 0.439 43 N N 0.274 118.947 118.700 -0.045 0.000 2.669 43 N HA -0.193 4.548 4.740 0.001 0.000 0.266 43 N C 0.688 176.183 175.510 -0.025 0.000 1.024 43 N CA 0.572 53.604 53.050 -0.030 0.000 0.766 43 N CB -1.907 36.564 38.487 -0.026 0.000 0.898 43 N HN 0.548 nan 8.380 nan 0.000 0.548 44 G N -2.088 106.698 108.800 -0.024 0.000 2.168 44 G HA2 -0.417 3.544 3.960 0.001 0.000 0.257 44 G HA3 -0.417 3.544 3.960 0.001 0.000 0.257 44 G C 0.083 174.975 174.900 -0.013 0.000 0.997 44 G CA 0.743 45.832 45.100 -0.018 0.000 0.708 44 G HN 0.789 nan 8.290 nan 0.000 0.520 45 Q N 0.793 120.583 119.800 -0.017 0.000 2.317 45 Q HA 0.511 4.852 4.340 0.001 0.000 0.229 45 Q C 0.037 176.044 176.000 0.011 0.000 0.984 45 Q CA -0.025 55.774 55.803 -0.007 0.000 0.911 45 Q CB 0.522 29.250 28.738 -0.016 0.000 1.217 45 Q HN 0.507 nan 8.270 nan 0.000 0.501 46 D N 0.043 120.458 120.400 0.025 0.000 2.198 46 D HA 0.435 5.076 4.640 0.001 0.000 0.245 46 D C -1.168 175.177 176.300 0.075 0.000 1.079 46 D CA -0.578 53.447 54.000 0.042 0.000 0.854 46 D CB 1.520 42.341 40.800 0.034 0.000 1.148 46 D HN 0.187 nan 8.370 nan 0.000 0.456 47 V N 2.384 122.356 119.914 0.097 0.000 2.577 47 V HA 0.436 4.557 4.120 0.001 0.000 0.303 47 V C -1.043 175.120 176.094 0.115 0.000 1.042 47 V CA -0.601 61.786 62.300 0.146 0.000 0.872 47 V CB 1.581 33.555 31.823 0.252 0.000 0.998 47 V HN 0.767 nan 8.190 nan 0.000 0.423 48 N N 3.098 121.859 118.700 0.102 0.000 2.232 48 N HA 0.232 4.973 4.740 0.001 0.000 0.240 48 N C -0.363 175.196 175.510 0.082 0.000 1.307 48 N CA 0.244 53.343 53.050 0.081 0.000 0.859 48 N CB 0.587 39.110 38.487 0.059 0.000 1.260 48 N HN 0.649 nan 8.380 nan 0.000 0.501 49 D N -1.014 119.442 120.400 0.093 0.000 2.822 49 D HA 0.062 4.702 4.640 0.001 0.000 0.327 49 D C 0.932 177.277 176.300 0.074 0.000 1.577 49 D CA -0.499 53.552 54.000 0.086 0.000 0.785 49 D CB -0.580 40.260 40.800 0.066 0.000 1.199 49 D HN 0.034 nan 8.370 nan 0.000 0.443 50 L N 0.201 121.476 121.223 0.086 0.000 2.043 50 L HA -0.133 4.207 4.340 0.001 0.000 0.212 50 L C 1.934 178.820 176.870 0.028 0.000 1.075 50 L CA 1.763 56.620 54.840 0.029 0.000 0.752 50 L CB -0.784 41.333 42.059 0.096 0.000 0.891 50 L HN 0.261 nan 8.230 nan 0.000 0.432 51 Y N 0.434 120.731 120.300 -0.006 0.000 2.070 51 Y HA -0.316 4.235 4.550 0.001 0.000 0.280 51 Y C 2.678 178.571 175.900 -0.011 0.000 1.148 51 Y CA 2.269 60.365 58.100 -0.007 0.000 1.125 51 Y CB -0.348 38.117 38.460 0.008 0.000 0.975 51 Y HN 0.360 nan 8.280 nan 0.000 0.492 52 E N 0.210 120.430 120.200 0.032 0.000 2.118 52 E HA -0.223 4.127 4.350 0.001 0.000 0.195 52 E C 2.067 178.615 176.600 -0.088 0.000 0.992 52 E CA 1.381 57.764 56.400 -0.028 0.000 0.804 52 E CB -0.653 29.084 29.700 0.062 0.000 0.741 52 E HN 0.529 nan 8.360 nan 0.000 0.458 53 L N -0.717 120.452 121.223 -0.090 0.000 2.056 53 L HA -0.098 4.243 4.340 0.001 0.000 0.207 53 L C 2.143 178.909 176.870 -0.173 0.000 1.078 53 L CA 1.347 56.118 54.840 -0.115 0.000 0.749 53 L CB -0.351 41.623 42.059 -0.142 0.000 0.901 53 L HN 0.076 nan 8.230 nan 0.000 0.433 54 V N -0.721 119.055 119.914 -0.229 0.000 2.379 54 V HA -0.221 3.899 4.120 0.001 0.000 0.245 54 V C 2.465 178.412 176.094 -0.244 0.000 1.044 54 V CA 1.475 63.629 62.300 -0.243 0.000 1.036 54 V CB -0.507 31.168 31.823 -0.247 0.000 0.664 54 V HN 0.421 nan 8.190 nan 0.000 0.453 55 L N 0.760 121.786 121.223 -0.329 0.000 2.042 55 L HA -0.161 4.180 4.340 0.001 0.000 0.210 55 L C 2.473 179.264 176.870 -0.132 0.000 1.076 55 L CA 2.370 57.041 54.840 -0.281 0.000 0.749 55 L CB -0.847 40.978 42.059 -0.389 0.000 0.893 55 L HN 0.272 nan 8.230 nan 0.000 0.432 56 A N -1.214 121.559 122.820 -0.079 0.000 1.930 56 A HA -0.221 4.100 4.320 0.001 0.000 0.217 56 A C 2.234 179.692 177.584 -0.210 0.000 1.175 56 A CA 1.539 53.548 52.037 -0.046 0.000 0.627 56 A CB -0.579 18.467 19.000 0.077 0.000 0.815 56 A HN 0.466 nan 8.150 nan 0.000 0.443 57 E N -0.556 119.544 120.200 -0.165 0.000 2.268 57 E HA -0.062 4.288 4.350 0.001 0.000 0.195 57 E C 1.490 177.986 176.600 -0.172 0.000 0.995 57 E CA 1.270 57.571 56.400 -0.165 0.000 0.836 57 E CB -0.035 29.578 29.700 -0.145 0.000 0.763 57 E HN 0.293 nan 8.360 nan 0.000 0.491 58 V N -0.297 119.512 119.914 -0.176 0.000 3.048 58 V HA 0.026 4.147 4.120 0.001 0.000 0.241 58 V C 1.856 177.854 176.094 -0.160 0.000 1.129 58 V CA 0.847 63.057 62.300 -0.149 0.000 1.128 58 V CB -0.055 31.692 31.823 -0.126 0.000 0.849 58 V HN 0.167 nan 8.190 nan 0.000 0.475 59 E N 0.178 120.267 120.200 -0.185 0.000 2.106 59 E HA -0.253 4.098 4.350 0.001 0.000 0.192 59 E C 2.221 178.640 176.600 -0.301 0.000 0.984 59 E CA 1.334 57.634 56.400 -0.167 0.000 0.806 59 E CB -0.044 29.640 29.700 -0.028 0.000 0.750 59 E HN 0.640 nan 8.360 nan 0.000 0.458 60 Q N 0.104 119.568 119.800 -0.558 0.000 2.002 60 Q HA -0.155 4.186 4.340 0.001 0.000 0.204 60 Q C -0.647 175.211 176.000 -0.236 0.000 0.988 60 Q CA 1.841 57.329 55.803 -0.525 0.000 0.843 60 Q CB -0.947 27.454 28.738 -0.562 0.000 0.908 60 Q HN 0.287 nan 8.270 nan 0.000 0.420 61 P HA -0.169 nan 4.420 nan 0.000 0.217 61 P C 1.436 178.687 177.300 -0.083 0.000 1.150 61 P CA 0.953 63.986 63.100 -0.111 0.000 0.832 61 P CB -0.090 31.551 31.700 -0.099 0.000 0.787 62 L N -0.285 120.884 121.223 -0.091 0.000 1.989 62 L HA -0.149 4.191 4.340 0.001 0.000 0.211 62 L C 2.416 179.265 176.870 -0.035 0.000 1.071 62 L CA 1.858 56.662 54.840 -0.060 0.000 0.749 62 L CB -1.576 40.449 42.059 -0.056 0.000 0.890 62 L HN -0.187 nan 8.230 nan 0.000 0.431 63 L N -0.439 120.764 121.223 -0.033 0.000 2.083 63 L HA -0.204 4.137 4.340 0.001 0.000 0.209 63 L C 2.351 179.224 176.870 0.005 0.000 1.083 63 L CA 1.518 56.360 54.840 0.003 0.000 0.752 63 L CB -0.871 41.209 42.059 0.036 0.000 0.899 63 L HN 0.392 nan 8.230 nan 0.000 0.433 64 D N -0.110 120.280 120.400 -0.017 0.000 2.097 64 D HA -0.199 4.441 4.640 0.001 0.000 0.195 64 D C 2.260 178.566 176.300 0.010 0.000 0.989 64 D CA 1.383 55.379 54.000 -0.006 0.000 0.827 64 D CB 0.096 40.880 40.800 -0.026 0.000 0.966 64 D HN 0.026 nan 8.370 nan 0.000 0.456 65 M N 0.044 119.645 119.600 0.001 0.000 2.159 65 M HA -0.086 4.395 4.480 0.001 0.000 0.263 65 M C 2.297 178.632 176.300 0.057 0.000 1.063 65 M CA 0.593 55.905 55.300 0.020 0.000 1.110 65 M CB -0.734 31.861 32.600 -0.008 0.000 1.374 65 M HN 0.029 nan 8.290 nan 0.000 0.411 66 V N 0.246 120.184 119.914 0.040 0.000 2.295 66 V HA -0.271 3.850 4.120 0.001 0.000 0.246 66 V C 2.624 178.785 176.094 0.112 0.000 1.049 66 V CA 1.325 63.668 62.300 0.072 0.000 1.024 66 V CB -0.579 31.267 31.823 0.037 0.000 0.648 66 V HN 0.369 nan 8.190 nan 0.000 0.447 67 M N -0.493 119.149 119.600 0.069 0.000 2.149 67 M HA -0.201 4.280 4.480 0.001 0.000 0.261 67 M C 2.204 178.538 176.300 0.055 0.000 1.064 67 M CA 1.675 57.008 55.300 0.056 0.000 1.102 67 M CB -1.249 31.373 32.600 0.038 0.000 1.369 67 M HN 0.460 nan 8.290 nan 0.000 0.408 68 Q N -1.433 118.405 119.800 0.065 0.000 2.049 68 Q HA -0.192 4.149 4.340 0.001 0.000 0.198 68 Q C 2.072 178.112 176.000 0.067 0.000 0.971 68 Q CA 1.458 57.293 55.803 0.054 0.000 0.833 68 Q CB -0.430 28.342 28.738 0.056 0.000 0.896 68 Q HN 0.514 nan 8.270 nan 0.000 0.434 69 Y N 1.718 122.015 120.300 -0.005 0.000 2.181 69 Y HA -0.199 4.352 4.550 0.001 0.000 0.288 69 Y C 2.230 178.128 175.900 -0.003 0.000 1.146 69 Y CA 1.814 59.912 58.100 -0.005 0.000 1.164 69 Y CB -0.088 38.369 38.460 -0.005 0.000 0.982 69 Y HN 0.138 nan 8.280 nan 0.000 0.515 70 T N -2.183 112.405 114.554 0.057 0.000 3.188 70 T HA 0.183 4.533 4.350 0.001 0.000 0.250 70 T C 0.531 175.200 174.700 -0.052 0.000 1.077 70 T CA 0.092 62.179 62.100 -0.021 0.000 0.967 70 T CB -0.528 68.380 68.868 0.068 0.000 1.006 70 T HN 0.403 nan 8.240 nan 0.000 0.552 71 R N 0.402 120.865 120.500 -0.062 0.000 3.516 71 R HA -0.171 4.169 4.340 0.001 0.000 0.271 71 R C 1.300 177.588 176.300 -0.019 0.000 1.098 71 R CA 0.428 56.500 56.100 -0.046 0.000 0.732 71 R CB -2.375 27.887 30.300 -0.064 0.000 1.152 71 R HN 0.860 nan 8.270 nan 0.000 0.455 72 G N -0.616 108.184 108.800 -0.000 0.000 2.179 72 G HA2 -0.383 3.577 3.960 0.001 0.000 0.260 72 G HA3 -0.383 3.577 3.960 0.001 0.000 0.260 72 G C -0.143 174.762 174.900 0.008 0.000 0.977 72 G CA 0.141 45.245 45.100 0.007 0.000 0.641 72 G HN 0.489 nan 8.290 nan 0.000 0.533 73 N N 1.017 119.720 118.700 0.006 0.000 2.402 73 N HA 0.293 5.034 4.740 0.001 0.000 0.252 73 N C 1.535 177.057 175.510 0.019 0.000 1.118 73 N CA 0.098 53.153 53.050 0.008 0.000 0.945 73 N CB 0.485 38.973 38.487 0.002 0.000 1.147 73 N HN 0.554 nan 8.380 nan 0.000 0.495 74 Q N 1.656 121.466 119.800 0.018 0.000 2.096 74 Q HA -0.126 4.214 4.340 0.001 0.000 0.204 74 Q C 1.006 177.019 176.000 0.023 0.000 0.982 74 Q CA 1.828 57.644 55.803 0.022 0.000 0.850 74 Q CB 0.089 28.837 28.738 0.018 0.000 0.901 74 Q HN 0.654 nan 8.270 nan 0.000 0.422 75 T N 0.487 115.053 114.554 0.019 0.000 2.737 75 T HA -0.136 4.215 4.350 0.001 0.000 0.265 75 T C 1.728 176.443 174.700 0.024 0.000 1.038 75 T CA 0.968 63.079 62.100 0.018 0.000 1.144 75 T CB -0.155 68.721 68.868 0.014 0.000 0.866 75 T HN 0.231 nan 8.240 nan 0.000 0.434 76 R N 0.718 121.234 120.500 0.027 0.000 2.081 76 R HA -0.050 4.291 4.340 0.001 0.000 0.235 76 R C 2.630 178.962 176.300 0.052 0.000 1.131 76 R CA 1.360 57.482 56.100 0.037 0.000 0.960 76 R CB -0.407 29.914 30.300 0.035 0.000 0.856 76 R HN 0.391 nan 8.270 nan 0.000 0.436 77 A N 0.569 123.419 122.820 0.051 0.000 1.902 77 A HA -0.104 4.216 4.320 0.001 0.000 0.217 77 A C 2.312 179.920 177.584 0.040 0.000 1.181 77 A CA 1.642 53.713 52.037 0.056 0.000 0.623 77 A CB -0.681 18.349 19.000 0.050 0.000 0.818 77 A HN 0.493 nan 8.150 nan 0.000 0.443 78 A N -0.265 122.574 122.820 0.032 0.000 1.902 78 A HA -0.056 4.264 4.320 0.001 0.000 0.217 78 A C 2.185 179.784 177.584 0.024 0.000 1.181 78 A CA 1.524 53.577 52.037 0.026 0.000 0.623 78 A CB -0.612 18.401 19.000 0.022 0.000 0.818 78 A HN 0.473 nan 8.150 nan 0.000 0.443 79 L N -1.520 119.718 121.223 0.026 0.000 2.046 79 L HA -0.179 4.161 4.340 0.001 0.000 0.208 79 L C 2.869 179.753 176.870 0.023 0.000 1.077 79 L CA 1.622 56.476 54.840 0.023 0.000 0.747 79 L CB -0.386 41.688 42.059 0.026 0.000 0.896 79 L HN 0.455 nan 8.230 nan 0.000 0.432 80 M N -1.095 118.524 119.600 0.031 0.000 2.159 80 M HA -0.218 4.262 4.480 0.001 0.000 0.263 80 M C 2.235 178.539 176.300 0.008 0.000 1.063 80 M CA 1.671 56.986 55.300 0.024 0.000 1.110 80 M CB 0.041 32.665 32.600 0.039 0.000 1.374 80 M HN 0.266 nan 8.290 nan 0.000 0.411 81 M N -1.295 118.313 119.600 0.012 0.000 2.419 81 M HA 0.056 4.536 4.480 0.001 0.000 0.264 81 M C 1.264 177.569 176.300 0.008 0.000 1.082 81 M CA 1.177 56.481 55.300 0.007 0.000 1.119 81 M CB -0.096 32.512 32.600 0.014 0.000 1.398 81 M HN 0.548 nan 8.290 nan 0.000 0.453 82 G N 2.559 111.365 108.800 0.011 0.000 2.132 82 G HA2 -0.217 3.743 3.960 0.001 0.000 0.234 82 G HA3 -0.217 3.743 3.960 0.001 0.000 0.234 82 G C 0.119 175.027 174.900 0.013 0.000 0.989 82 G CA 0.472 45.579 45.100 0.010 0.000 0.676 82 G HN 0.584 nan 8.290 nan 0.000 0.522 83 I N -2.554 118.025 120.570 0.015 0.000 3.170 83 I HA 0.838 5.009 4.170 0.001 0.000 0.312 83 I C -0.007 176.119 176.117 0.016 0.000 1.085 83 I CA -1.369 59.941 61.300 0.016 0.000 0.999 83 I CB 1.626 39.638 38.000 0.020 0.000 1.233 83 I HN 0.106 nan 8.210 nan 0.000 0.467 84 N N 0.927 119.635 118.700 0.015 0.000 2.476 84 N HA 0.326 5.067 4.740 0.001 0.000 0.275 84 N C 0.487 176.006 175.510 0.014 0.000 1.190 84 N CA -0.795 52.263 53.050 0.013 0.000 0.977 84 N CB 1.056 39.549 38.487 0.011 0.000 1.200 84 N HN 0.748 nan 8.380 nan 0.000 0.515 85 R N 0.019 120.527 120.500 0.013 0.000 2.117 85 R HA -0.129 4.212 4.340 0.001 0.000 0.243 85 R C 1.808 178.115 176.300 0.012 0.000 1.143 85 R CA 1.973 58.081 56.100 0.014 0.000 0.968 85 R CB -0.949 29.359 30.300 0.012 0.000 0.863 85 R HN 0.847 nan 8.270 nan 0.000 0.444 86 G N -0.971 107.835 108.800 0.010 0.000 2.418 86 G HA2 -0.234 3.726 3.960 0.001 0.000 0.217 86 G HA3 -0.234 3.726 3.960 0.001 0.000 0.217 86 G C 1.299 176.204 174.900 0.007 0.000 1.158 86 G CA 1.239 46.343 45.100 0.007 0.000 0.771 86 G HN 0.339 nan 8.290 nan 0.000 0.545 87 T N 1.045 115.605 114.554 0.010 0.000 2.746 87 T HA -0.113 4.238 4.350 0.001 0.000 0.267 87 T C 2.269 176.980 174.700 0.018 0.000 1.039 87 T CA 1.164 63.272 62.100 0.013 0.000 1.142 87 T CB -0.209 68.669 68.868 0.016 0.000 0.866 87 T HN 0.158 nan 8.240 nan 0.000 0.444 88 L N 1.017 122.253 121.223 0.022 0.000 2.046 88 L HA -0.045 4.295 4.340 0.001 0.000 0.208 88 L C 2.530 179.417 176.870 0.027 0.000 1.077 88 L CA 1.728 56.586 54.840 0.029 0.000 0.747 88 L CB -0.296 41.780 42.059 0.029 0.000 0.896 88 L HN 0.047 nan 8.230 nan 0.000 0.432 89 R N -0.379 120.131 120.500 0.017 0.000 2.081 89 R HA -0.212 4.129 4.340 0.001 0.000 0.235 89 R C 2.367 178.668 176.300 0.001 0.000 1.131 89 R CA 1.779 57.886 56.100 0.012 0.000 0.960 89 R CB -0.347 29.958 30.300 0.007 0.000 0.856 89 R HN 0.380 nan 8.270 nan 0.000 0.436 90 K N 1.403 121.800 120.400 -0.005 0.000 2.032 90 K HA -0.179 4.142 4.320 0.001 0.000 0.209 90 K C 1.668 178.240 176.600 -0.046 0.000 1.048 90 K CA 1.684 57.957 56.287 -0.024 0.000 0.927 90 K CB 0.099 32.587 32.500 -0.021 0.000 0.712 90 K HN 0.028 nan 8.250 nan 0.000 0.441 91 K N 0.450 120.839 120.400 -0.019 0.000 2.097 91 K HA -0.076 4.245 4.320 0.001 0.000 0.205 91 K C 2.178 178.793 176.600 0.024 0.000 1.050 91 K CA 1.278 57.555 56.287 -0.017 0.000 0.938 91 K CB -0.125 32.427 32.500 0.087 0.000 0.718 91 K HN 0.171 nan 8.250 nan 0.000 0.442 92 L N 1.069 122.323 121.223 0.053 0.000 2.017 92 L HA -0.202 4.139 4.340 0.001 0.000 0.208 92 L C 2.573 179.464 176.870 0.034 0.000 1.073 92 L CA 1.198 56.084 54.840 0.077 0.000 0.745 92 L CB -0.358 41.733 42.059 0.053 0.000 0.894 92 L HN 0.096 nan 8.230 nan 0.000 0.432 93 K N 1.047 121.440 120.400 -0.011 0.000 2.032 93 K HA -0.256 4.065 4.320 0.001 0.000 0.209 93 K C 2.085 178.638 176.600 -0.078 0.000 1.048 93 K CA 1.739 58.008 56.287 -0.030 0.000 0.927 93 K CB -0.161 32.318 32.500 -0.035 0.000 0.712 93 K HN 0.039 nan 8.250 nan 0.000 0.441 94 K N -0.822 119.475 120.400 -0.171 0.000 2.089 94 K HA -0.217 4.104 4.320 0.001 0.000 0.210 94 K C 0.855 177.195 176.600 -0.433 0.000 1.048 94 K CA 1.836 57.907 56.287 -0.361 0.000 0.926 94 K CB -0.235 31.934 32.500 -0.552 0.000 0.714 94 K HN 0.272 nan 8.250 nan 0.000 0.448 95 Y N -0.019 120.277 120.300 -0.006 0.000 2.571 95 Y HA 0.306 4.856 4.550 0.000 0.000 0.275 95 Y C 0.953 176.850 175.900 -0.006 0.000 1.179 95 Y CA -0.172 57.923 58.100 -0.008 0.000 1.242 95 Y CB 0.521 38.974 38.460 -0.012 0.000 1.126 95 Y HN 0.290 nan 8.280 nan 0.000 0.524 96 G N 1.079 109.924 108.800 0.076 0.000 2.305 96 G HA2 -0.322 3.639 3.960 0.001 0.000 0.287 96 G HA3 -0.322 3.639 3.960 0.001 0.000 0.287 96 G C 0.778 175.716 174.900 0.064 0.000 1.036 96 G CA 0.884 46.016 45.100 0.052 0.000 0.887 96 G HN 0.448 nan 8.290 nan 0.000 0.505 97 M N -1.722 117.926 119.600 0.079 0.000 2.492 97 M HA 0.246 4.727 4.480 0.001 0.000 0.255 97 M C 0.996 177.322 176.300 0.043 0.000 1.139 97 M CA 0.437 55.777 55.300 0.066 0.000 1.096 97 M CB 0.139 32.791 32.600 0.085 0.000 1.360 97 M HN 0.221 nan 8.290 nan 0.000 0.480 98 N N 0.000 118.721 118.700 0.035 0.000 1.763 98 N HA 0.000 4.740 4.740 0.001 0.000 0.220 98 N CA 0.000 53.063 53.050 0.022 0.000 0.885 98 N CB 0.000 38.499 38.487 0.020 0.000 1.341 98 N HN 0.000 nan 8.380 nan 0.000 0.667