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 1cmi_1_B DATA FIRST_RESID 5 DATA SEQUENCE KAVIKNADMS EEMQQDSVEC ATQALEKYNI EKDIAAHIKK EFDKKYNPTW DATA SEQUENCE HCIVGRNFGS YVTHETKHFI YFYLGQVAIL LFKSG 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.656 176.600 0.094 0.000 0.988 5 K CA 0.000 56.322 56.287 0.059 0.000 0.838 5 K CB 0.000 32.530 32.500 0.050 0.000 1.064 6 A N 2.942 125.810 122.820 0.081 0.000 2.289 6 A HA 0.609 4.929 4.320 0.000 0.000 0.298 6 A C -0.578 177.055 177.584 0.082 0.000 1.208 6 A CA -0.512 51.598 52.037 0.121 0.000 0.845 6 A CB 1.088 20.104 19.000 0.026 0.000 1.125 6 A HN 0.308 nan 8.150 nan 0.000 0.517 7 V N 4.713 124.717 119.914 0.150 0.000 2.325 7 V HA 0.188 4.308 4.120 0.000 0.000 0.280 7 V C -0.578 175.560 176.094 0.074 0.000 1.016 7 V CA -0.334 61.998 62.300 0.053 0.000 0.818 7 V CB 0.782 32.583 31.823 -0.036 0.000 1.019 7 V HN 0.736 nan 8.190 nan 0.000 0.434 8 I N 6.213 126.791 120.570 0.013 0.000 2.578 8 I HA 0.156 4.326 4.170 0.000 0.000 0.286 8 I C 1.495 177.589 176.117 -0.039 0.000 1.126 8 I CA 0.537 61.847 61.300 0.016 0.000 1.380 8 I CB 0.519 38.502 38.000 -0.028 0.000 1.408 8 I HN 0.470 nan 8.210 nan 0.000 0.532 9 K N 3.567 123.886 120.400 -0.135 0.000 2.128 9 K HA 0.141 4.461 4.320 0.000 0.000 0.202 9 K C 0.561 177.147 176.600 -0.023 0.000 1.050 9 K CA 0.777 56.933 56.287 -0.217 0.000 0.966 9 K CB 0.024 32.133 32.500 -0.653 0.000 0.759 9 K HN 0.530 nan 8.250 nan 0.000 0.454 10 N N -0.036 118.713 118.700 0.081 0.000 2.519 10 N HA 0.303 5.043 4.740 0.000 0.000 0.291 10 N C -2.080 173.632 175.510 0.337 0.000 1.107 10 N CA -0.072 53.148 53.050 0.284 0.000 0.904 10 N CB 1.953 40.754 38.487 0.523 0.000 1.500 10 N HN 0.008 nan 8.380 nan 0.000 0.510 11 A N 2.251 125.220 122.820 0.248 0.000 2.486 11 A HA 0.573 4.893 4.320 0.000 0.000 0.300 11 A C -0.693 177.014 177.584 0.205 0.000 1.048 11 A CA -0.502 51.675 52.037 0.233 0.000 0.696 11 A CB 1.208 20.278 19.000 0.117 0.000 1.278 11 A HN 0.580 nan 8.150 nan 0.000 0.405 12 D N 1.372 121.908 120.400 0.227 0.000 2.520 12 D HA 0.136 4.776 4.640 0.000 0.000 0.223 12 D C 0.429 176.792 176.300 0.105 0.000 1.186 12 D CA 0.386 54.486 54.000 0.167 0.000 0.821 12 D CB 0.397 41.325 40.800 0.213 0.000 1.072 12 D HN 0.758 nan 8.370 nan 0.000 0.518 13 M N 0.183 119.832 119.600 0.081 0.000 2.471 13 M HA 0.444 4.924 4.480 0.000 0.000 0.309 13 M C 0.570 176.870 176.300 -0.000 0.000 1.186 13 M CA -0.831 54.474 55.300 0.008 0.000 1.008 13 M CB 1.056 33.662 32.600 0.010 0.000 1.551 13 M HN -0.254 nan 8.290 nan 0.000 0.477 14 S N -0.081 115.604 115.700 -0.025 0.000 2.568 14 S HA 0.022 4.492 4.470 0.000 0.000 0.282 14 S C 0.804 175.403 174.600 -0.001 0.000 1.338 14 S CA 0.024 58.221 58.200 -0.006 0.000 1.045 14 S CB 0.250 63.449 63.200 -0.001 0.000 0.873 14 S HN 0.900 nan 8.310 nan 0.000 0.516 15 E N 1.236 121.438 120.200 0.003 0.000 2.455 15 E HA -0.235 4.115 4.350 0.000 0.000 0.202 15 E C 1.028 177.627 176.600 -0.001 0.000 1.045 15 E CA 1.476 57.874 56.400 -0.003 0.000 0.872 15 E CB -0.314 29.386 29.700 -0.001 0.000 0.792 15 E HN 0.894 nan 8.360 nan 0.000 0.542 16 E N 0.597 120.804 120.200 0.012 0.000 2.099 16 E HA 0.006 4.356 4.350 0.000 0.000 0.191 16 E C 2.024 178.646 176.600 0.037 0.000 0.962 16 E CA 0.468 56.883 56.400 0.026 0.000 0.826 16 E CB -0.130 29.596 29.700 0.044 0.000 0.788 16 E HN 0.212 nan 8.360 nan 0.000 0.461 17 M N 1.293 120.908 119.600 0.025 0.000 2.229 17 M HA -0.211 4.269 4.480 0.000 0.000 0.264 17 M C 2.412 178.731 176.300 0.030 0.000 1.063 17 M CA 1.430 56.725 55.300 -0.010 0.000 1.114 17 M CB 0.134 32.657 32.600 -0.128 0.000 1.387 17 M HN 0.017 nan 8.290 nan 0.000 0.420 18 Q N -0.035 119.764 119.800 -0.002 0.000 2.119 18 Q HA -0.274 4.066 4.340 0.000 0.000 0.201 18 Q C 1.978 177.937 176.000 -0.068 0.000 0.972 18 Q CA 1.971 57.749 55.803 -0.043 0.000 0.847 18 Q CB -0.165 28.543 28.738 -0.051 0.000 0.903 18 Q HN 0.675 nan 8.270 nan 0.000 0.433 19 Q N 0.072 119.853 119.800 -0.031 0.000 1.993 19 Q HA -0.223 4.117 4.340 0.000 0.000 0.202 19 Q C 1.270 177.270 176.000 0.000 0.000 0.984 19 Q CA 1.970 57.755 55.803 -0.030 0.000 0.837 19 Q CB -0.067 28.665 28.738 -0.010 0.000 0.902 19 Q HN 0.435 nan 8.270 nan 0.000 0.423 20 D N 0.054 120.482 120.400 0.046 0.000 2.149 20 D HA -0.126 4.514 4.640 0.000 0.000 0.198 20 D C 2.094 178.524 176.300 0.217 0.000 0.990 20 D CA 1.417 55.466 54.000 0.082 0.000 0.839 20 D CB -0.286 40.533 40.800 0.031 0.000 0.948 20 D HN 0.201 nan 8.370 nan 0.000 0.460 21 S N -0.072 115.801 115.700 0.288 0.000 2.359 21 S HA -0.125 4.345 4.470 0.000 0.000 0.224 21 S C 2.334 176.992 174.600 0.097 0.000 1.035 21 S CA 0.886 59.237 58.200 0.253 0.000 1.018 21 S CB -0.305 62.916 63.200 0.035 0.000 0.876 21 S HN 0.115 nan 8.310 nan 0.000 0.448 22 V N 1.678 121.517 119.914 -0.124 0.000 2.307 22 V HA -0.164 3.956 4.120 0.000 0.000 0.245 22 V C 2.477 178.592 176.094 0.036 0.000 1.045 22 V CA 1.949 64.152 62.300 -0.161 0.000 1.024 22 V CB -0.687 30.974 31.823 -0.271 0.000 0.651 22 V HN 0.522 nan 8.190 nan 0.000 0.449 23 E N -0.499 119.724 120.200 0.039 0.000 2.038 23 E HA -0.310 4.040 4.350 0.000 0.000 0.195 23 E C 2.329 178.997 176.600 0.114 0.000 1.000 23 E CA 2.041 58.477 56.400 0.062 0.000 0.803 23 E CB -0.353 29.373 29.700 0.044 0.000 0.750 23 E HN 0.606 nan 8.360 nan 0.000 0.448 24 C N 0.300 119.703 119.300 0.172 0.000 2.429 24 C HA -0.035 4.425 4.460 0.000 0.000 0.277 24 C C 2.903 178.048 174.990 0.258 0.000 1.262 24 C CA 1.396 60.565 59.018 0.251 0.000 1.733 24 C CB -1.204 26.750 27.740 0.356 0.000 2.010 24 C HN 0.612 nan 8.230 nan 0.000 0.483 25 A N -0.522 122.444 122.820 0.244 0.000 1.930 25 A HA -0.098 4.222 4.320 0.000 0.000 0.217 25 A C 2.279 179.955 177.584 0.153 0.000 1.175 25 A CA 2.447 54.619 52.037 0.225 0.000 0.627 25 A CB -1.230 17.980 19.000 0.350 0.000 0.815 25 A HN 0.630 nan 8.150 nan 0.000 0.443 26 T N 0.225 114.862 114.554 0.138 0.000 2.652 26 T HA -0.207 4.143 4.350 0.000 0.000 0.267 26 T C 2.067 176.792 174.700 0.041 0.000 1.039 26 T CA 1.846 63.998 62.100 0.086 0.000 1.153 26 T CB -0.322 68.588 68.868 0.070 0.000 0.863 26 T HN 0.632 nan 8.240 nan 0.000 0.428 27 Q N 0.486 120.308 119.800 0.036 0.000 2.135 27 Q HA -0.056 4.284 4.340 0.000 0.000 0.204 27 Q C 2.680 178.598 176.000 -0.136 0.000 0.981 27 Q CA 1.417 57.205 55.803 -0.026 0.000 0.856 27 Q CB -0.311 28.441 28.738 0.024 0.000 0.902 27 Q HN 0.560 nan 8.270 nan 0.000 0.425 28 A N 0.696 123.428 122.820 -0.147 0.000 1.930 28 A HA -0.126 4.194 4.320 0.000 0.000 0.217 28 A C 2.036 179.633 177.584 0.022 0.000 1.175 28 A CA 0.882 52.815 52.037 -0.174 0.000 0.627 28 A CB -0.546 18.442 19.000 -0.020 0.000 0.815 28 A HN 0.289 nan 8.150 nan 0.000 0.443 29 L N -0.562 120.676 121.223 0.024 0.000 2.056 29 L HA -0.194 4.146 4.340 0.000 0.000 0.207 29 L C 2.618 179.490 176.870 0.005 0.000 1.078 29 L CA 1.564 56.425 54.840 0.034 0.000 0.749 29 L CB -0.418 41.664 42.059 0.038 0.000 0.901 29 L HN 0.504 nan 8.230 nan 0.000 0.433 30 E N -0.291 119.893 120.200 -0.026 0.000 2.106 30 E HA -0.274 4.076 4.350 0.000 0.000 0.192 30 E C 2.041 178.578 176.600 -0.105 0.000 0.984 30 E CA 1.080 57.450 56.400 -0.050 0.000 0.806 30 E CB 0.011 29.681 29.700 -0.050 0.000 0.750 30 E HN 0.351 nan 8.360 nan 0.000 0.458 31 K N -0.082 120.212 120.400 -0.176 0.000 2.116 31 K HA -0.034 4.286 4.320 0.000 0.000 0.203 31 K C -0.098 176.196 176.600 -0.509 0.000 1.052 31 K CA 0.715 56.767 56.287 -0.390 0.000 0.952 31 K CB 0.281 32.432 32.500 -0.581 0.000 0.729 31 K HN -0.032 nan 8.250 nan 0.000 0.446 32 Y N -0.626 119.632 120.300 -0.071 0.000 2.509 32 Y HA 0.262 4.812 4.550 0.000 0.000 0.341 32 Y C 0.684 176.565 175.900 -0.031 0.000 1.038 32 Y CA -1.075 56.999 58.100 -0.042 0.000 1.089 32 Y CB 1.403 39.841 38.460 -0.036 0.000 1.241 32 Y HN -0.101 nan 8.280 nan 0.000 0.468 33 N N 1.018 119.805 118.700 0.145 0.000 2.220 33 N HA 0.195 4.935 4.740 0.000 0.000 0.195 33 N C -0.788 174.759 175.510 0.062 0.000 1.123 33 N CA 0.392 53.486 53.050 0.074 0.000 0.874 33 N CB 0.467 38.980 38.487 0.043 0.000 0.995 33 N HN 0.582 nan 8.380 nan 0.000 0.498 34 I N 1.399 122.015 120.570 0.076 0.000 2.362 34 I HA 0.156 4.326 4.170 0.000 0.000 0.289 34 I C 0.886 177.003 176.117 -0.001 0.000 0.994 34 I CA -0.548 60.770 61.300 0.029 0.000 1.158 34 I CB 2.027 40.039 38.000 0.021 0.000 1.315 34 I HN -0.185 nan 8.210 nan 0.000 0.451 35 E N 4.043 124.233 120.200 -0.016 0.000 2.114 35 E HA -0.266 4.084 4.350 0.000 0.000 0.199 35 E C 1.923 178.479 176.600 -0.073 0.000 1.008 35 E CA 1.457 57.832 56.400 -0.043 0.000 0.810 35 E CB -0.042 29.629 29.700 -0.049 0.000 0.739 35 E HN 0.487 nan 8.360 nan 0.000 0.456 36 K N 0.721 121.077 120.400 -0.073 0.000 2.009 36 K HA -0.232 4.088 4.320 0.000 0.000 0.210 36 K C 1.402 177.924 176.600 -0.129 0.000 1.049 36 K CA 1.901 58.134 56.287 -0.089 0.000 0.929 36 K CB -0.158 32.300 32.500 -0.069 0.000 0.714 36 K HN 0.111 nan 8.250 nan 0.000 0.440 37 D N 0.742 121.047 120.400 -0.159 0.000 2.144 37 D HA -0.147 4.493 4.640 0.000 0.000 0.199 37 D C 2.067 178.098 176.300 -0.448 0.000 0.984 37 D CA 1.145 54.939 54.000 -0.342 0.000 0.834 37 D CB -0.160 40.418 40.800 -0.371 0.000 0.955 37 D HN 0.351 nan 8.370 nan 0.000 0.465 38 I N 1.412 121.849 120.570 -0.222 0.000 2.226 38 I HA -0.236 3.934 4.170 0.000 0.000 0.245 38 I C 2.620 178.700 176.117 -0.062 0.000 1.100 38 I CA 0.984 62.228 61.300 -0.093 0.000 1.374 38 I CB -0.267 37.729 38.000 -0.007 0.000 1.057 38 I HN -0.087 nan 8.210 nan 0.000 0.413 39 A N 0.835 123.601 122.820 -0.091 0.000 1.902 39 A HA -0.131 4.189 4.320 0.000 0.000 0.217 39 A C 2.566 180.098 177.584 -0.086 0.000 1.181 39 A CA 1.764 53.750 52.037 -0.086 0.000 0.623 39 A CB -0.809 18.127 19.000 -0.106 0.000 0.818 39 A HN 0.426 nan 8.150 nan 0.000 0.443 40 A N -0.762 121.986 122.820 -0.119 0.000 1.908 40 A HA -0.203 4.117 4.320 0.000 0.000 0.218 40 A C 1.998 179.524 177.584 -0.097 0.000 1.181 40 A CA 2.186 54.151 52.037 -0.120 0.000 0.627 40 A CB -0.933 17.973 19.000 -0.156 0.000 0.818 40 A HN 0.803 nan 8.150 nan 0.000 0.445 41 H N -0.037 118.916 119.070 -0.195 0.000 2.267 41 H HA -0.092 4.464 4.556 0.000 0.000 0.297 41 H C 1.804 177.123 175.328 -0.014 0.000 1.080 41 H CA 2.250 58.243 56.048 -0.091 0.000 1.278 41 H CB -0.275 29.469 29.762 -0.030 0.000 1.365 41 H HN 0.409 nan 8.280 nan 0.000 0.489 42 I N 0.534 121.166 120.570 0.104 0.000 2.194 42 I HA -0.303 3.867 4.170 0.000 0.000 0.246 42 I C 2.702 178.793 176.117 -0.043 0.000 1.093 42 I CA 1.449 62.783 61.300 0.058 0.000 1.355 42 I CB -0.446 37.561 38.000 0.012 0.000 1.046 42 I HN 0.321 nan 8.210 nan 0.000 0.413 43 K N 2.025 122.376 120.400 -0.082 0.000 1.991 43 K HA -0.224 4.096 4.320 0.000 0.000 0.212 43 K C 2.037 178.605 176.600 -0.053 0.000 1.049 43 K CA 1.854 58.093 56.287 -0.081 0.000 0.932 43 K CB -0.199 32.247 32.500 -0.089 0.000 0.717 43 K HN 0.276 nan 8.250 nan 0.000 0.441 44 K N 0.392 120.740 120.400 -0.086 0.000 2.103 44 K HA -0.135 4.185 4.320 0.000 0.000 0.207 44 K C 2.121 178.661 176.600 -0.100 0.000 1.048 44 K CA 1.300 57.534 56.287 -0.088 0.000 0.930 44 K CB -0.026 32.408 32.500 -0.108 0.000 0.716 44 K HN 0.171 nan 8.250 nan 0.000 0.444 45 E N 0.322 120.438 120.200 -0.141 0.000 2.051 45 E HA -0.150 4.200 4.350 0.000 0.000 0.192 45 E C 1.948 178.468 176.600 -0.135 0.000 0.991 45 E CA 1.268 57.581 56.400 -0.144 0.000 0.799 45 E CB -0.227 29.386 29.700 -0.145 0.000 0.748 45 E HN 0.224 nan 8.360 nan 0.000 0.449 46 F N 1.733 121.501 119.950 -0.304 0.000 2.186 46 F HA -0.144 4.383 4.527 -0.000 0.000 0.299 46 F C 2.146 177.745 175.800 -0.335 0.000 1.090 46 F CA 1.092 58.806 58.000 -0.476 0.000 1.307 46 F CB -0.249 38.071 39.000 -1.134 0.000 1.019 46 F HN -0.029 nan 8.300 nan 0.000 0.489 47 D N 0.040 120.445 120.400 0.009 0.000 2.117 47 D HA -0.144 4.496 4.640 0.000 0.000 0.197 47 D C 2.209 178.550 176.300 0.068 0.000 0.987 47 D CA 1.121 55.222 54.000 0.168 0.000 0.829 47 D CB -0.191 40.677 40.800 0.112 0.000 0.961 47 D HN 0.229 nan 8.370 nan 0.000 0.460 48 K N 0.460 120.841 120.400 -0.033 0.000 1.973 48 K HA -0.132 4.188 4.320 0.000 0.000 0.212 48 K C 2.107 178.625 176.600 -0.137 0.000 1.047 48 K CA 1.082 57.324 56.287 -0.076 0.000 0.937 48 K CB -0.076 32.360 32.500 -0.107 0.000 0.721 48 K HN -0.051 nan 8.250 nan 0.000 0.440 49 K N -0.296 119.943 120.400 -0.268 0.000 2.148 49 K HA -0.134 4.186 4.320 0.000 0.000 0.204 49 K C 0.729 176.970 176.600 -0.598 0.000 1.050 49 K CA 1.381 57.373 56.287 -0.492 0.000 0.942 49 K CB 0.162 32.216 32.500 -0.743 0.000 0.724 49 K HN 0.165 nan 8.250 nan 0.000 0.446 50 Y N 0.827 121.072 120.300 -0.091 0.000 2.660 50 Y HA 0.301 4.851 4.550 0.000 0.000 0.254 50 Y C -0.883 175.211 175.900 0.325 0.000 1.176 50 Y CA -0.692 57.493 58.100 0.141 0.000 1.195 50 Y CB -0.212 38.396 38.460 0.248 0.000 1.190 50 Y HN 0.107 nan 8.280 nan 0.000 0.535 51 N N -0.657 118.215 118.700 0.287 0.000 4.654 51 N HA -0.168 4.572 4.740 0.000 0.000 0.343 51 N C -3.088 172.634 175.510 0.353 0.000 1.678 51 N CA -0.543 52.653 53.050 0.244 0.000 2.945 51 N CB -0.519 38.076 38.487 0.181 0.000 0.396 51 N HN -0.022 nan 8.380 nan 0.000 0.828 52 P HA 0.082 nan 4.420 nan 0.000 0.270 52 P C -0.637 176.682 177.300 0.032 0.000 1.223 52 P CA 0.266 63.457 63.100 0.152 0.000 0.785 52 P CB 0.581 32.321 31.700 0.066 0.000 0.923 53 T N 1.457 115.955 114.554 -0.093 0.000 2.812 53 T HA 0.409 4.759 4.350 0.000 0.000 0.282 53 T C -0.957 173.566 174.700 -0.295 0.000 0.990 53 T CA -0.231 61.810 62.100 -0.099 0.000 0.960 53 T CB 0.353 69.164 68.868 -0.095 0.000 0.948 53 T HN 0.265 nan 8.240 nan 0.000 0.438 54 W N 1.292 122.393 121.300 -0.333 0.000 2.578 54 W HA 0.653 5.313 4.660 0.000 0.000 0.364 54 W C 0.074 176.070 176.519 -0.871 0.000 1.144 54 W CA -0.467 56.630 57.345 -0.414 0.000 1.242 54 W CB 0.835 30.185 29.460 -0.184 0.000 1.382 54 W HN 0.665 nan 8.180 nan 0.000 0.625 55 H N -0.129 118.739 119.070 -0.336 0.000 2.930 55 H HA 0.566 5.122 4.556 0.000 0.000 0.371 55 H C -1.184 173.932 175.328 -0.354 0.000 1.169 55 H CA -0.880 54.904 56.048 -0.441 0.000 1.157 55 H CB 1.889 31.185 29.762 -0.776 0.000 1.789 55 H HN 0.492 nan 8.280 nan 0.000 0.547 56 C N 3.097 122.346 119.300 -0.086 0.000 2.783 56 C HA 0.756 5.216 4.460 0.000 0.000 0.312 56 C C -1.574 173.365 174.990 -0.086 0.000 1.182 56 C CA -0.438 58.531 59.018 -0.082 0.000 1.432 56 C CB -0.222 27.450 27.740 -0.113 0.000 1.933 56 C HN 0.690 nan 8.230 nan 0.000 0.473 57 I N 5.004 125.503 120.570 -0.119 0.000 2.533 57 I HA 0.608 4.778 4.170 0.000 0.000 0.290 57 I C -0.464 175.489 176.117 -0.274 0.000 1.056 57 I CA -0.280 60.858 61.300 -0.271 0.000 1.057 57 I CB 2.053 39.773 38.000 -0.467 0.000 1.240 57 I HN 0.413 nan 8.210 nan 0.000 0.423 58 V N 4.814 124.569 119.914 -0.265 0.000 2.588 58 V HA 1.021 5.141 4.120 0.000 0.000 0.304 58 V C 0.209 176.231 176.094 -0.121 0.000 1.042 58 V CA -0.316 61.891 62.300 -0.155 0.000 0.877 58 V CB 1.316 33.073 31.823 -0.110 0.000 0.996 58 V HN 0.990 nan 8.190 nan 0.000 0.425 59 G N 3.942 112.765 108.800 0.038 0.000 2.322 59 G HA2 0.347 4.307 3.960 0.000 0.000 0.295 59 G HA3 0.347 4.307 3.960 0.000 0.000 0.295 59 G C -0.429 174.576 174.900 0.175 0.000 1.369 59 G CA -0.645 44.526 45.100 0.117 0.000 0.821 59 G HN 0.469 nan 8.290 nan 0.000 0.536 60 R N -0.648 119.929 120.500 0.128 0.000 2.195 60 R HA 0.239 4.579 4.340 0.000 0.000 0.197 60 R C 0.389 176.710 176.300 0.036 0.000 0.990 60 R CA 0.114 56.241 56.100 0.045 0.000 1.048 60 R CB 0.466 30.784 30.300 0.030 0.000 0.997 60 R HN 0.368 nan 8.270 nan 0.000 0.502 61 N N 0.831 119.601 118.700 0.116 0.000 2.576 61 N HA 0.167 4.907 4.740 0.000 0.000 0.269 61 N C -1.666 173.950 175.510 0.178 0.000 1.058 61 N CA -0.242 52.844 53.050 0.061 0.000 0.860 61 N CB 1.163 39.678 38.487 0.048 0.000 1.249 61 N HN -0.047 nan 8.380 nan 0.000 0.525 62 F N -0.101 119.832 119.950 -0.028 0.000 2.744 62 F HA 0.697 5.224 4.527 -0.000 0.000 0.311 62 F C -0.899 174.879 175.800 -0.037 0.000 1.144 62 F CA -0.948 57.035 58.000 -0.029 0.000 0.938 62 F CB 0.799 39.778 39.000 -0.035 0.000 1.292 62 F HN 0.191 nan 8.300 nan 0.000 0.444 63 G N 0.581 109.455 108.800 0.124 0.000 2.524 63 G HA2 0.698 4.658 3.960 0.000 0.000 0.310 63 G HA3 0.698 4.658 3.960 0.000 0.000 0.310 63 G C -1.680 173.330 174.900 0.184 0.000 1.279 63 G CA -0.609 44.506 45.100 0.025 0.000 0.974 63 G HN 1.354 nan 8.290 nan 0.000 0.484 64 S N -0.253 115.537 115.700 0.149 0.000 2.579 64 S HA 0.736 5.206 4.470 0.000 0.000 0.272 64 S C -1.878 172.826 174.600 0.174 0.000 1.141 64 S CA -0.884 57.423 58.200 0.178 0.000 0.843 64 S CB 2.195 65.529 63.200 0.224 0.000 1.122 64 S HN 0.834 nan 8.310 nan 0.000 0.468 65 Y N 1.091 121.379 120.300 -0.020 0.000 2.354 65 Y HA 0.629 5.179 4.550 0.000 0.000 0.330 65 Y C -0.770 175.066 175.900 -0.106 0.000 1.011 65 Y CA -0.583 57.480 58.100 -0.061 0.000 1.099 65 Y CB 1.670 40.100 38.460 -0.050 0.000 1.179 65 Y HN 1.078 nan 8.280 nan 0.000 0.442 66 V N 1.331 120.910 119.914 -0.557 0.000 3.159 66 V HA 0.791 4.911 4.120 0.000 0.000 0.308 66 V C -0.973 174.793 176.094 -0.547 0.000 1.190 66 V CA -0.788 61.194 62.300 -0.530 0.000 1.037 66 V CB 1.998 33.295 31.823 -0.878 0.000 1.060 66 V HN 0.636 nan 8.190 nan 0.000 0.437 67 T N 2.900 117.230 114.554 -0.372 0.000 2.797 67 T HA 0.831 5.181 4.350 0.000 0.000 0.279 67 T C -0.708 173.921 174.700 -0.118 0.000 0.991 67 T CA -0.027 61.909 62.100 -0.275 0.000 0.979 67 T CB 0.623 69.388 68.868 -0.171 0.000 0.943 67 T HN 1.360 nan 8.240 nan 0.000 0.444 68 H N -0.409 118.593 119.070 -0.114 0.000 2.990 68 H HA 0.645 5.201 4.556 0.000 0.000 0.343 68 H C -1.020 174.319 175.328 0.019 0.000 1.270 68 H CA -1.182 54.897 56.048 0.051 0.000 1.118 68 H CB 0.890 30.772 29.762 0.200 0.000 1.861 68 H HN 0.396 nan 8.280 nan 0.000 0.544 69 E N 0.930 121.239 120.200 0.181 0.000 2.331 69 E HA 0.233 4.584 4.350 0.000 0.000 0.272 69 E C 0.007 176.833 176.600 0.376 0.000 1.036 69 E CA -0.364 56.099 56.400 0.106 0.000 0.864 69 E CB 1.085 30.755 29.700 -0.050 0.000 1.035 69 E HN 0.741 nan 8.360 nan 0.000 0.408 70 T N 0.365 115.049 114.554 0.217 0.000 2.855 70 T HA 0.038 4.388 4.350 0.000 0.000 0.314 70 T C 0.513 175.427 174.700 0.357 0.000 1.077 70 T CA -0.285 61.981 62.100 0.277 0.000 1.095 70 T CB 0.503 69.448 68.868 0.128 0.000 0.987 70 T HN 0.726 nan 8.240 nan 0.000 0.546 71 K N -0.412 120.130 120.400 0.237 0.000 3.547 71 K HA -0.196 4.124 4.320 0.000 0.000 0.309 71 K C -0.400 176.094 176.600 -0.177 0.000 1.324 71 K CA 1.617 57.928 56.287 0.040 0.000 0.988 71 K CB -1.792 30.696 32.500 -0.019 0.000 1.261 71 K HN 0.900 nan 8.250 nan 0.000 0.444 72 H N -1.157 118.042 119.070 0.214 0.000 2.624 72 H HA 0.414 4.970 4.556 0.000 0.000 0.233 72 H C -1.241 174.201 175.328 0.189 0.000 1.376 72 H CA -0.367 55.792 56.048 0.184 0.000 1.137 72 H CB 0.268 30.015 29.762 -0.025 0.000 1.867 72 H HN 0.182 nan 8.280 nan 0.000 0.547 73 F N 1.268 121.244 119.950 0.045 0.000 2.596 73 F HA 0.592 5.119 4.527 0.000 0.000 0.311 73 F C -2.029 173.802 175.800 0.052 0.000 1.116 73 F CA -1.169 56.774 58.000 -0.096 0.000 0.957 73 F CB 1.430 39.998 39.000 -0.719 0.000 1.250 73 F HN 0.113 nan 8.300 nan 0.000 0.444 74 I N 6.344 126.573 120.570 -0.569 0.000 2.722 74 I HA 0.413 4.583 4.170 0.000 0.000 0.292 74 I C -2.389 173.581 176.117 -0.245 0.000 1.267 74 I CA -0.716 60.467 61.300 -0.195 0.000 1.036 74 I CB 1.946 39.980 38.000 0.057 0.000 1.281 74 I HN 0.659 nan 8.210 nan 0.000 0.423 75 Y N 8.834 129.102 120.300 -0.054 0.000 2.373 75 Y HA 0.770 5.320 4.550 0.000 0.000 0.336 75 Y C -1.788 174.280 175.900 0.280 0.000 0.979 75 Y CA -1.637 56.483 58.100 0.033 0.000 1.080 75 Y CB 1.319 39.852 38.460 0.122 0.000 1.190 75 Y HN 0.505 nan 8.280 nan 0.000 0.446 76 F N 3.151 123.056 119.950 -0.074 0.000 2.817 76 F HA 0.689 5.216 4.527 0.000 0.000 0.317 76 F C -2.478 173.372 175.800 0.084 0.000 1.168 76 F CA -1.717 56.206 58.000 -0.127 0.000 0.911 76 F CB 0.940 39.915 39.000 -0.043 0.000 1.337 76 F HN 0.281 nan 8.300 nan 0.000 0.464 77 Y N 1.130 121.475 120.300 0.075 0.000 2.453 77 Y HA 0.828 5.378 4.550 0.000 0.000 0.326 77 Y C -0.798 175.222 175.900 0.200 0.000 1.186 77 Y CA -1.333 56.790 58.100 0.038 0.000 1.200 77 Y CB 1.899 40.374 38.460 0.024 0.000 1.247 77 Y HN 0.725 nan 8.280 nan 0.000 0.482 78 L N 1.594 122.945 121.223 0.214 0.000 2.830 78 L HA 0.549 4.889 4.340 0.000 0.000 0.259 78 L C -0.110 176.827 176.870 0.112 0.000 0.943 78 L CA 0.573 55.535 54.840 0.204 0.000 0.997 78 L CB 1.003 43.215 42.059 0.256 0.000 1.427 78 L HN 0.827 nan 8.230 nan 0.000 0.456 79 G N 3.858 112.728 108.800 0.116 0.000 2.552 79 G HA2 -0.252 3.708 3.960 0.000 0.000 0.265 79 G HA3 -0.252 3.708 3.960 0.000 0.000 0.265 79 G C 0.015 174.968 174.900 0.088 0.000 1.234 79 G CA 0.337 45.485 45.100 0.081 0.000 0.944 79 G HN 1.119 nan 8.290 nan 0.000 0.568 80 Q N -0.131 119.704 119.800 0.057 0.000 2.225 80 Q HA 0.508 4.848 4.340 0.000 0.000 0.222 80 Q C 0.364 176.363 176.000 -0.002 0.000 0.887 80 Q CA 0.296 56.132 55.803 0.054 0.000 0.958 80 Q CB 0.411 29.176 28.738 0.046 0.000 1.058 80 Q HN 0.879 nan 8.270 nan 0.000 0.459 81 V N 0.485 120.373 119.914 -0.043 0.000 2.769 81 V HA 0.806 4.926 4.120 0.000 0.000 0.312 81 V C -1.018 174.907 176.094 -0.283 0.000 1.061 81 V CA -0.773 61.458 62.300 -0.117 0.000 0.931 81 V CB 1.998 33.784 31.823 -0.063 0.000 1.010 81 V HN 0.460 nan 8.190 nan 0.000 0.433 82 A N 5.872 128.500 122.820 -0.320 0.000 2.337 82 A HA 0.904 5.225 4.320 0.000 0.000 0.329 82 A C -0.965 176.496 177.584 -0.206 0.000 1.146 82 A CA -0.561 51.220 52.037 -0.427 0.000 0.800 82 A CB 0.928 19.670 19.000 -0.430 0.000 1.220 82 A HN 0.710 nan 8.150 nan 0.000 0.472 83 I N 1.848 122.196 120.570 -0.369 0.000 2.465 83 I HA 0.403 4.573 4.170 0.000 0.000 0.291 83 I C -1.142 174.868 176.117 -0.178 0.000 1.014 83 I CA -0.738 60.332 61.300 -0.384 0.000 1.093 83 I CB 2.001 39.514 38.000 -0.813 0.000 1.267 83 I HN 0.526 nan 8.210 nan 0.000 0.431 84 L N 7.835 129.032 121.223 -0.043 0.000 2.343 84 L HA 0.686 5.026 4.340 0.000 0.000 0.278 84 L C -1.669 175.195 176.870 -0.011 0.000 0.996 84 L CA -0.547 54.304 54.840 0.017 0.000 0.831 84 L CB 1.527 43.675 42.059 0.148 0.000 1.232 84 L HN 0.535 nan 8.230 nan 0.000 0.413 85 L N 6.923 128.109 121.223 -0.061 0.000 2.438 85 L HA 0.848 5.188 4.340 0.000 0.000 0.270 85 L C -1.516 175.412 176.870 0.097 0.000 0.972 85 L CA -0.312 54.506 54.840 -0.036 0.000 0.831 85 L CB 1.579 43.521 42.059 -0.195 0.000 1.273 85 L HN 0.587 nan 8.230 nan 0.000 0.405 86 F N 2.344 122.370 119.950 0.127 0.000 2.668 86 F HA 0.652 5.179 4.527 0.000 0.000 0.309 86 F C -1.474 174.357 175.800 0.051 0.000 1.117 86 F CA -1.037 57.025 58.000 0.103 0.000 0.951 86 F CB 1.401 40.445 39.000 0.074 0.000 1.323 86 F HN 0.536 nan 8.300 nan 0.000 0.451 87 K N 1.610 121.806 120.400 -0.341 0.000 2.292 87 K HA 0.591 4.911 4.320 0.000 0.000 0.257 87 K C -0.199 176.315 176.600 -0.143 0.000 0.940 87 K CA -0.077 55.764 56.287 -0.745 0.000 0.811 87 K CB 2.042 33.392 32.500 -1.917 0.000 1.120 87 K HN 0.977 nan 8.250 nan 0.000 0.428 88 S N 2.814 118.507 115.700 -0.011 0.000 2.500 88 S HA 0.638 5.109 4.470 0.000 0.000 0.174 88 S C 0.752 175.326 174.600 -0.043 0.000 0.857 88 S CA 0.276 58.529 58.200 0.088 0.000 0.905 88 S CB -0.033 63.277 63.200 0.183 0.000 0.819 88 S HN 0.851 nan 8.310 nan 0.000 0.557 89 G N 0.000 108.791 108.800 -0.015 0.000 5.446 89 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 89 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 89 G CA 0.000 45.071 45.100 -0.049 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925