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 2av5_1_E DATA FIRST_RESID 15 DATA SEQUENCE KKRYIAFKVI SENQFNKDEI KEAIWNACLR TLGELGTAKA KPWLIKFDET DATA SEQUENCE TQTGIIRSDR NHVYDVIFSL TLVSDINGNK AIIKVLGVSG TIKRLKRKFL DATA SEQUENCE SQFGWR 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 15 K HA 0.000 nan 4.320 nan 0.000 0.191 15 K C 0.000 176.577 176.600 -0.039 0.000 0.988 15 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 15 K CB 0.000 32.497 32.500 -0.006 0.000 1.064 16 K N 1.261 121.626 120.400 -0.057 0.000 2.350 16 K HA 0.516 4.836 4.320 -0.000 0.000 0.241 16 K C -0.462 176.007 176.600 -0.219 0.000 0.994 16 K CA -0.828 55.365 56.287 -0.157 0.000 0.839 16 K CB 1.776 34.158 32.500 -0.197 0.000 1.244 16 K HN -0.128 nan 8.250 nan 0.000 0.443 17 R N 0.927 121.205 120.500 -0.370 0.000 2.698 17 R HA 0.403 4.743 4.340 -0.000 0.000 0.275 17 R C -1.170 174.828 176.300 -0.503 0.000 1.001 17 R CA -0.788 55.130 56.100 -0.303 0.000 0.896 17 R CB 1.045 31.243 30.300 -0.169 0.000 1.218 17 R HN 0.548 nan 8.270 nan 0.000 0.462 18 Y N 2.309 122.610 120.300 0.002 0.000 2.393 18 Y HA 0.574 5.124 4.550 -0.000 0.000 0.341 18 Y C 0.774 176.650 175.900 -0.040 0.000 0.988 18 Y CA -0.965 57.139 58.100 0.005 0.000 1.078 18 Y CB 1.756 40.230 38.460 0.024 0.000 1.203 18 Y HN 0.436 nan 8.280 nan 0.000 0.453 19 I N 0.411 121.028 120.570 0.079 0.000 2.436 19 I HA 0.955 5.125 4.170 -0.000 0.000 0.289 19 I C -0.752 175.379 176.117 0.025 0.000 1.010 19 I CA -1.060 60.231 61.300 -0.015 0.000 1.098 19 I CB 1.820 39.788 38.000 -0.054 0.000 1.266 19 I HN 0.620 nan 8.210 nan 0.000 0.434 20 A N 6.491 129.242 122.820 -0.114 0.000 2.310 20 A HA 0.826 5.146 4.320 -0.000 0.000 0.299 20 A C -0.751 176.801 177.584 -0.053 0.000 1.147 20 A CA -0.359 51.581 52.037 -0.162 0.000 0.818 20 A CB 0.472 19.289 19.000 -0.305 0.000 1.096 20 A HN 0.838 nan 8.150 nan 0.000 0.495 21 F N 0.192 120.035 119.950 -0.177 0.000 2.626 21 F HA 0.819 5.346 4.527 -0.000 0.000 0.311 21 F C -0.750 174.983 175.800 -0.112 0.000 1.088 21 F CA -1.027 56.905 58.000 -0.114 0.000 0.949 21 F CB 1.727 40.693 39.000 -0.057 0.000 1.322 21 F HN 0.604 nan 8.300 nan 0.000 0.461 22 K N 1.997 122.421 120.400 0.039 0.000 2.375 22 K HA 0.748 5.068 4.320 -0.000 0.000 0.249 22 K C -2.162 174.568 176.600 0.217 0.000 0.942 22 K CA -1.027 55.234 56.287 -0.043 0.000 0.806 22 K CB 2.711 35.169 32.500 -0.071 0.000 1.227 22 K HN 0.885 nan 8.250 nan 0.000 0.430 23 V N 5.133 125.189 119.914 0.237 0.000 2.459 23 V HA 0.480 4.600 4.120 -0.000 0.000 0.295 23 V C -0.975 175.250 176.094 0.219 0.000 1.029 23 V CA -0.827 61.645 62.300 0.285 0.000 0.874 23 V CB 1.342 33.407 31.823 0.403 0.000 0.985 23 V HN 0.651 nan 8.190 nan 0.000 0.438 24 I N 6.413 127.093 120.570 0.183 0.000 2.306 24 I HA 0.573 4.743 4.170 -0.000 0.000 0.288 24 I C 0.238 176.447 176.117 0.154 0.000 1.036 24 I CA 0.404 61.791 61.300 0.145 0.000 1.221 24 I CB 0.276 38.343 38.000 0.110 0.000 1.385 24 I HN 0.771 nan 8.210 nan 0.000 0.472 25 S N 3.832 119.615 115.700 0.139 0.000 2.625 25 S HA 0.369 4.839 4.470 -0.000 0.000 0.271 25 S C 0.698 175.318 174.600 0.033 0.000 1.161 25 S CA -0.345 57.926 58.200 0.119 0.000 0.820 25 S CB 1.870 65.202 63.200 0.220 0.000 1.137 25 S HN 0.570 nan 8.310 nan 0.000 0.470 26 E N 1.392 121.597 120.200 0.008 0.000 2.107 26 E HA 0.060 4.410 4.350 -0.000 0.000 0.191 26 E C 0.633 177.183 176.600 -0.084 0.000 0.982 26 E CA 1.240 57.627 56.400 -0.022 0.000 0.809 26 E CB 0.066 29.760 29.700 -0.009 0.000 0.756 26 E HN 0.654 nan 8.360 nan 0.000 0.459 27 N N -0.384 118.202 118.700 -0.191 0.000 2.545 27 N HA 0.141 4.881 4.740 -0.000 0.000 0.289 27 N C -0.521 174.679 175.510 -0.516 0.000 1.279 27 N CA -0.712 52.160 53.050 -0.296 0.000 0.824 27 N CB 0.655 38.973 38.487 -0.282 0.000 1.395 27 N HN -0.209 nan 8.380 nan 0.000 0.526 28 Q N -0.321 119.248 119.800 -0.385 0.000 2.368 28 Q HA 0.418 4.758 4.340 -0.000 0.000 0.237 28 Q C -0.918 174.810 176.000 -0.452 0.000 0.987 28 Q CA 0.207 55.835 55.803 -0.291 0.000 0.896 28 Q CB 0.383 29.066 28.738 -0.092 0.000 1.241 28 Q HN 0.536 nan 8.270 nan 0.000 0.485 29 F N 0.615 120.662 119.950 0.162 0.000 2.599 29 F HA 0.297 4.824 4.527 -0.000 0.000 0.311 29 F C 0.357 176.298 175.800 0.235 0.000 1.076 29 F CA -1.179 56.909 58.000 0.146 0.000 0.937 29 F CB 1.383 40.446 39.000 0.106 0.000 1.282 29 F HN 0.451 nan 8.300 nan 0.000 0.460 30 N N 1.360 120.267 118.700 0.345 0.000 2.443 30 N HA 0.314 5.054 4.740 -0.000 0.000 0.293 30 N C 0.332 175.917 175.510 0.125 0.000 1.159 30 N CA -0.610 52.603 53.050 0.271 0.000 0.904 30 N CB 1.895 40.478 38.487 0.159 0.000 1.214 30 N HN 0.575 nan 8.380 nan 0.000 0.513 31 K N 0.636 121.163 120.400 0.211 0.000 2.066 31 K HA -0.280 4.040 4.320 -0.000 0.000 0.221 31 K C 0.815 177.361 176.600 -0.089 0.000 1.056 31 K CA 2.830 59.163 56.287 0.077 0.000 0.950 31 K CB -0.314 32.262 32.500 0.126 0.000 0.726 31 K HN 0.599 nan 8.250 nan 0.000 0.456 32 D N 0.004 120.383 120.400 -0.036 0.000 2.158 32 D HA -0.153 4.487 4.640 -0.000 0.000 0.197 32 D C 1.847 178.093 176.300 -0.091 0.000 0.995 32 D CA 1.357 55.321 54.000 -0.061 0.000 0.846 32 D CB 0.007 40.792 40.800 -0.024 0.000 0.941 32 D HN 0.333 nan 8.370 nan 0.000 0.456 33 E N -0.140 120.011 120.200 -0.082 0.000 2.015 33 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 33 E C 2.300 178.758 176.600 -0.237 0.000 0.991 33 E CA 0.988 57.317 56.400 -0.117 0.000 0.802 33 E CB -0.157 29.520 29.700 -0.039 0.000 0.759 33 E HN 0.438 nan 8.360 nan 0.000 0.447 34 I N 0.025 120.382 120.570 -0.354 0.000 2.493 34 I HA -0.185 3.985 4.170 -0.000 0.000 0.254 34 I C 2.161 178.090 176.117 -0.313 0.000 1.160 34 I CA 1.459 62.499 61.300 -0.433 0.000 1.445 34 I CB -0.203 37.405 38.000 -0.653 0.000 1.086 34 I HN -0.087 nan 8.210 nan 0.000 0.433 35 K N 1.219 121.461 120.400 -0.263 0.000 2.002 35 K HA -0.290 4.030 4.320 -0.000 0.000 0.209 35 K C 2.274 178.819 176.600 -0.092 0.000 1.048 35 K CA 2.061 58.240 56.287 -0.181 0.000 0.930 35 K CB -0.301 32.090 32.500 -0.183 0.000 0.714 35 K HN 0.632 nan 8.250 nan 0.000 0.438 36 E N -0.034 120.113 120.200 -0.088 0.000 2.051 36 E HA -0.222 4.128 4.350 -0.000 0.000 0.192 36 E C 1.844 178.451 176.600 0.012 0.000 0.991 36 E CA 1.210 57.601 56.400 -0.016 0.000 0.799 36 E CB -0.215 29.462 29.700 -0.038 0.000 0.748 36 E HN 0.433 nan 8.360 nan 0.000 0.449 37 A N 1.380 124.147 122.820 -0.089 0.000 1.873 37 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 37 A C 2.234 179.765 177.584 -0.090 0.000 1.193 37 A CA 1.867 53.833 52.037 -0.118 0.000 0.629 37 A CB -0.933 17.931 19.000 -0.226 0.000 0.826 37 A HN 0.409 nan 8.150 nan 0.000 0.447 38 I N -2.896 117.606 120.570 -0.113 0.000 2.248 38 I HA -0.311 3.859 4.170 -0.000 0.000 0.248 38 I C 2.421 178.541 176.117 0.005 0.000 1.107 38 I CA 1.539 62.776 61.300 -0.106 0.000 1.373 38 I CB -0.276 37.645 38.000 -0.131 0.000 1.055 38 I HN 0.612 nan 8.210 nan 0.000 0.418 39 W N 1.855 123.096 121.300 -0.098 0.000 2.413 39 W HA -0.126 4.534 4.660 0.000 0.000 0.315 39 W C 2.597 179.085 176.519 -0.051 0.000 1.186 39 W CA 1.211 58.526 57.345 -0.050 0.000 1.326 39 W CB -0.614 28.833 29.460 -0.021 0.000 1.153 39 W HN 0.081 nan 8.180 nan 0.000 0.489 40 N N 0.278 119.037 118.700 0.098 0.000 2.132 40 N HA -0.233 4.507 4.740 -0.000 0.000 0.191 40 N C 1.597 177.054 175.510 -0.089 0.000 1.015 40 N CA 2.027 55.074 53.050 -0.005 0.000 0.864 40 N CB -1.023 37.472 38.487 0.015 0.000 1.006 40 N HN 0.188 nan 8.380 nan 0.000 0.430 41 A N 1.038 123.800 122.820 -0.096 0.000 1.883 41 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 41 A C 2.710 180.215 177.584 -0.132 0.000 1.186 41 A CA 1.508 53.479 52.037 -0.109 0.000 0.624 41 A CB -1.001 17.927 19.000 -0.120 0.000 0.822 41 A HN 0.472 nan 8.150 nan 0.000 0.444 42 C N -0.701 118.479 119.300 -0.200 0.000 2.435 42 C HA 0.022 4.482 4.460 -0.000 0.000 0.279 42 C C 2.538 177.360 174.990 -0.280 0.000 1.321 42 C CA 0.483 59.356 59.018 -0.241 0.000 1.752 42 C CB -1.226 26.314 27.740 -0.334 0.000 1.959 42 C HN 0.540 nan 8.230 nan 0.000 0.500 43 L N 0.968 121.989 121.223 -0.337 0.000 2.005 43 L HA -0.076 4.264 4.340 -0.000 0.000 0.207 43 L C 2.748 179.523 176.870 -0.159 0.000 1.072 43 L CA 1.813 56.479 54.840 -0.291 0.000 0.744 43 L CB -1.299 40.599 42.059 -0.269 0.000 0.895 43 L HN 0.386 nan 8.230 nan 0.000 0.433 44 R N -1.047 119.385 120.500 -0.113 0.000 2.073 44 R HA -0.130 4.210 4.340 -0.000 0.000 0.234 44 R C 2.133 178.404 176.300 -0.048 0.000 1.134 44 R CA 1.929 57.989 56.100 -0.066 0.000 0.952 44 R CB -0.504 29.767 30.300 -0.048 0.000 0.850 44 R HN 0.361 nan 8.270 nan 0.000 0.433 45 T N 1.157 115.687 114.554 -0.040 0.000 2.851 45 T HA 0.036 4.386 4.350 -0.000 0.000 0.262 45 T C 1.779 176.466 174.700 -0.023 0.000 1.043 45 T CA 0.884 62.992 62.100 0.015 0.000 1.140 45 T CB 0.071 68.994 68.868 0.093 0.000 0.872 45 T HN 0.116 nan 8.240 nan 0.000 0.446 46 L N 0.136 121.313 121.223 -0.076 0.000 2.554 46 L HA 0.363 4.703 4.340 -0.000 0.000 0.225 46 L C 1.316 178.110 176.870 -0.126 0.000 1.104 46 L CA -0.190 54.585 54.840 -0.109 0.000 0.866 46 L CB -0.539 41.434 42.059 -0.142 0.000 1.047 46 L HN 0.428 nan 8.230 nan 0.000 0.468 47 G N 0.737 109.459 108.800 -0.129 0.000 2.846 47 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.660 47 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.660 47 G C 0.277 175.083 174.900 -0.156 0.000 1.464 47 G CA -0.052 44.975 45.100 -0.122 0.000 0.891 47 G HN 0.267 nan 8.290 nan 0.000 0.552 48 E N -0.559 119.563 120.200 -0.128 0.000 2.085 48 E HA -0.145 4.205 4.350 -0.000 0.000 0.194 48 E C 2.649 179.178 176.600 -0.117 0.000 0.994 48 E CA 1.364 57.688 56.400 -0.127 0.000 0.801 48 E CB 0.003 29.663 29.700 -0.066 0.000 0.743 48 E HN 0.458 nan 8.360 nan 0.000 0.453 49 L N 0.137 121.301 121.223 -0.098 0.000 1.994 49 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 49 L C 2.422 179.211 176.870 -0.135 0.000 1.071 49 L CA 1.613 56.397 54.840 -0.093 0.000 0.745 49 L CB -0.659 41.356 42.059 -0.073 0.000 0.892 49 L HN 0.229 nan 8.230 nan 0.000 0.431 50 G N -1.220 107.488 108.800 -0.153 0.000 2.476 50 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.218 50 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.218 50 G C 1.428 176.176 174.900 -0.254 0.000 1.164 50 G CA 1.349 46.325 45.100 -0.206 0.000 0.768 50 G HN 0.393 nan 8.290 nan 0.000 0.560 51 T N 1.728 116.138 114.554 -0.240 0.000 2.720 51 T HA -0.018 4.332 4.350 -0.000 0.000 0.268 51 T C 2.802 177.389 174.700 -0.190 0.000 1.037 51 T CA 1.585 63.522 62.100 -0.272 0.000 1.144 51 T CB -0.422 68.193 68.868 -0.421 0.000 0.864 51 T HN 0.404 nan 8.240 nan 0.000 0.444 52 A N 1.892 124.623 122.820 -0.148 0.000 1.940 52 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 52 A C 2.249 179.768 177.584 -0.108 0.000 1.176 52 A CA 1.725 53.710 52.037 -0.087 0.000 0.631 52 A CB -0.418 18.543 19.000 -0.066 0.000 0.814 52 A HN 0.533 nan 8.150 nan 0.000 0.446 53 K N -0.370 119.917 120.400 -0.188 0.000 2.062 53 K HA 0.120 4.440 4.320 -0.000 0.000 0.205 53 K C 2.277 178.717 176.600 -0.267 0.000 1.051 53 K CA 0.971 57.120 56.287 -0.230 0.000 0.941 53 K CB -0.297 31.985 32.500 -0.364 0.000 0.719 53 K HN 0.384 nan 8.250 nan 0.000 0.440 54 A N 1.809 124.401 122.820 -0.379 0.000 1.969 54 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 54 A C 0.247 177.804 177.584 -0.044 0.000 1.169 54 A CA 0.944 52.862 52.037 -0.198 0.000 0.635 54 A CB -0.433 18.453 19.000 -0.190 0.000 0.810 54 A HN 0.336 nan 8.150 nan 0.000 0.445 55 K N -1.514 118.863 120.400 -0.040 0.000 3.689 55 K HA -0.132 4.188 4.320 -0.000 0.000 0.276 55 K C -2.736 173.918 176.600 0.090 0.000 0.932 55 K CA 0.463 56.765 56.287 0.024 0.000 0.758 55 K CB -1.749 30.752 32.500 0.001 0.000 1.500 55 K HN 0.376 nan 8.250 nan 0.000 0.448 56 P HA 0.112 nan 4.420 nan 0.000 0.282 56 P C -0.788 176.781 177.300 0.448 0.000 1.262 56 P CA -0.128 63.095 63.100 0.204 0.000 0.773 56 P CB 0.515 32.286 31.700 0.119 0.000 0.879 57 W N 5.361 126.713 121.300 0.088 0.000 2.785 57 W HA 0.428 5.088 4.660 -0.000 0.000 0.333 57 W C -1.307 175.285 176.519 0.121 0.000 1.062 57 W CA -1.163 56.247 57.345 0.108 0.000 1.233 57 W CB 1.789 31.305 29.460 0.093 0.000 1.413 57 W HN 0.150 nan 8.180 nan 0.000 0.489 58 L N 8.636 129.630 121.223 -0.382 0.000 2.328 58 L HA 0.104 4.444 4.340 -0.000 0.000 0.280 58 L C 1.360 177.989 176.870 -0.402 0.000 1.111 58 L CA -0.078 54.592 54.840 -0.283 0.000 0.909 58 L CB 0.255 42.138 42.059 -0.292 0.000 1.277 58 L HN 0.663 nan 8.230 nan 0.000 0.433 59 I N 1.198 121.710 120.570 -0.097 0.000 2.252 59 I HA -0.022 4.148 4.170 -0.000 0.000 0.245 59 I C 0.618 176.761 176.117 0.043 0.000 1.102 59 I CA 0.948 62.242 61.300 -0.009 0.000 1.385 59 I CB -0.073 38.040 38.000 0.188 0.000 1.064 59 I HN 0.487 nan 8.210 nan 0.000 0.414 60 K N 0.225 120.712 120.400 0.145 0.000 2.557 60 K HA 0.398 4.718 4.320 -0.000 0.000 0.261 60 K C -2.154 174.658 176.600 0.353 0.000 0.932 60 K CA -0.664 55.754 56.287 0.218 0.000 0.829 60 K CB 2.637 35.302 32.500 0.275 0.000 1.358 60 K HN 0.096 nan 8.250 nan 0.000 0.430 61 F N 3.476 123.500 119.950 0.122 0.000 2.612 61 F HA 0.247 4.774 4.527 -0.000 0.000 0.332 61 F C -0.885 174.956 175.800 0.068 0.000 1.167 61 F CA -0.764 57.306 58.000 0.117 0.000 0.970 61 F CB 1.282 40.346 39.000 0.106 0.000 1.234 61 F HN 0.496 nan 8.300 nan 0.000 0.453 62 D N 5.417 125.541 120.400 -0.461 0.000 2.383 62 D HA 0.045 4.685 4.640 -0.000 0.000 0.245 62 D C 1.062 176.907 176.300 -0.759 0.000 1.263 62 D CA 0.485 54.171 54.000 -0.522 0.000 0.936 62 D CB 0.663 41.230 40.800 -0.387 0.000 1.053 62 D HN 0.735 nan 8.370 nan 0.000 0.507 63 E N 1.447 121.338 120.200 -0.515 0.000 2.219 63 E HA -0.208 4.142 4.350 -0.000 0.000 0.198 63 E C 1.401 177.891 176.600 -0.182 0.000 0.998 63 E CA 1.008 57.245 56.400 -0.271 0.000 0.818 63 E CB 0.183 29.885 29.700 0.003 0.000 0.741 63 E HN 0.445 nan 8.360 nan 0.000 0.477 64 T N -0.013 114.427 114.554 -0.191 0.000 2.770 64 T HA -0.096 4.254 4.350 -0.000 0.000 0.263 64 T C 1.999 176.644 174.700 -0.091 0.000 1.039 64 T CA 1.732 63.764 62.100 -0.114 0.000 1.142 64 T CB -0.067 68.736 68.868 -0.108 0.000 0.868 64 T HN 0.312 nan 8.240 nan 0.000 0.435 65 T N -0.628 113.853 114.554 -0.122 0.000 3.163 65 T HA 0.177 4.527 4.350 -0.000 0.000 0.252 65 T C 0.276 174.907 174.700 -0.115 0.000 1.056 65 T CA -0.148 61.926 62.100 -0.043 0.000 0.947 65 T CB -0.144 68.763 68.868 0.064 0.000 1.016 65 T HN 0.342 nan 8.240 nan 0.000 0.554 66 Q N 1.104 120.779 119.800 -0.208 0.000 2.423 66 Q HA -0.128 4.212 4.340 -0.000 0.000 0.332 66 Q C -0.533 175.344 176.000 -0.205 0.000 1.355 66 Q CA 0.995 56.718 55.803 -0.133 0.000 0.947 66 Q CB -2.489 26.323 28.738 0.123 0.000 1.189 66 Q HN 0.670 nan 8.270 nan 0.000 0.418 67 T N -1.361 112.913 114.554 -0.466 0.000 2.906 67 T HA 0.879 5.229 4.350 -0.000 0.000 0.295 67 T C 0.288 174.664 174.700 -0.540 0.000 1.075 67 T CA -0.069 61.703 62.100 -0.545 0.000 1.005 67 T CB 2.338 70.913 68.868 -0.489 0.000 1.136 67 T HN 0.459 nan 8.240 nan 0.000 0.498 68 G N 0.442 108.701 108.800 -0.901 0.000 2.506 68 G HA2 0.650 4.610 3.960 -0.000 0.000 0.292 68 G HA3 0.650 4.610 3.960 -0.000 0.000 0.292 68 G C -2.076 172.543 174.900 -0.469 0.000 1.425 68 G CA -0.696 44.092 45.100 -0.521 0.000 0.788 68 G HN 0.736 nan 8.290 nan 0.000 0.490 69 I N 0.151 120.745 120.570 0.039 0.000 2.608 69 I HA 0.570 4.739 4.170 -0.000 0.000 0.295 69 I C -0.622 175.676 176.117 0.302 0.000 1.049 69 I CA -0.889 60.492 61.300 0.136 0.000 1.063 69 I CB 2.349 40.373 38.000 0.040 0.000 1.248 69 I HN 0.231 nan 8.210 nan 0.000 0.424 70 I N 4.318 125.055 120.570 0.279 0.000 2.608 70 I HA 0.473 4.643 4.170 -0.000 0.000 0.295 70 I C -0.431 175.793 176.117 0.178 0.000 1.049 70 I CA -0.708 60.713 61.300 0.201 0.000 1.063 70 I CB 2.553 40.611 38.000 0.098 0.000 1.248 70 I HN 0.551 nan 8.210 nan 0.000 0.424 71 R N 3.670 124.269 120.500 0.164 0.000 2.664 71 R HA 0.769 5.109 4.340 -0.000 0.000 0.286 71 R C -0.955 175.338 176.300 -0.011 0.000 0.967 71 R CA -0.222 55.867 56.100 -0.019 0.000 0.933 71 R CB 1.854 32.192 30.300 0.064 0.000 1.146 71 R HN 0.807 nan 8.270 nan 0.000 0.468 72 S N 1.701 117.328 115.700 -0.123 0.000 2.588 72 S HA 0.154 4.624 4.470 -0.000 0.000 0.269 72 S C -1.271 173.284 174.600 -0.075 0.000 1.157 72 S CA -1.100 57.069 58.200 -0.053 0.000 0.824 72 S CB 1.423 64.602 63.200 -0.036 0.000 1.126 72 S HN 0.726 nan 8.310 nan 0.000 0.464 73 D N 0.574 120.972 120.400 -0.004 0.000 2.488 73 D HA 0.020 4.660 4.640 -0.000 0.000 0.238 73 D C 1.284 177.565 176.300 -0.033 0.000 1.138 73 D CA 0.072 54.080 54.000 0.013 0.000 0.873 73 D CB 0.661 41.542 40.800 0.134 0.000 1.183 73 D HN 0.667 nan 8.370 nan 0.000 0.458 74 R N 3.045 123.507 120.500 -0.064 0.000 2.139 74 R HA -0.156 4.184 4.340 -0.000 0.000 0.243 74 R C 0.842 177.073 176.300 -0.116 0.000 1.145 74 R CA 1.151 57.198 56.100 -0.088 0.000 0.976 74 R CB 0.082 30.344 30.300 -0.063 0.000 0.866 74 R HN 0.484 nan 8.270 nan 0.000 0.449 75 N N -0.461 118.139 118.700 -0.166 0.000 2.322 75 N HA -0.026 4.714 4.740 -0.000 0.000 0.194 75 N C -0.116 175.073 175.510 -0.535 0.000 1.126 75 N CA 0.436 53.295 53.050 -0.318 0.000 0.845 75 N CB 0.539 38.795 38.487 -0.385 0.000 0.976 75 N HN 0.339 nan 8.380 nan 0.000 0.475 76 H N -0.740 118.297 119.070 -0.056 0.000 2.885 76 H HA 0.215 4.770 4.556 -0.000 0.000 0.254 76 H C 1.597 176.871 175.328 -0.089 0.000 1.185 76 H CA -0.168 55.848 56.048 -0.053 0.000 1.029 76 H CB 0.555 30.285 29.762 -0.052 0.000 1.743 76 H HN -0.111 nan 8.280 nan 0.000 0.632 77 V N 0.317 120.167 119.914 -0.107 0.000 2.252 77 V HA -0.310 3.810 4.120 -0.000 0.000 0.249 77 V C 1.768 177.702 176.094 -0.267 0.000 1.056 77 V CA 1.914 64.060 62.300 -0.257 0.000 1.022 77 V CB -0.614 30.921 31.823 -0.480 0.000 0.641 77 V HN 0.384 nan 8.190 nan 0.000 0.445 78 Y N 0.185 120.501 120.300 0.027 0.000 2.639 78 Y HA -0.085 4.465 4.550 -0.000 0.000 0.297 78 Y C 2.252 178.203 175.900 0.085 0.000 1.151 78 Y CA 0.705 58.834 58.100 0.048 0.000 1.335 78 Y CB -0.507 37.972 38.460 0.032 0.000 0.994 78 Y HN 0.378 nan 8.280 nan 0.000 0.548 79 D N -1.214 119.282 120.400 0.159 0.000 2.240 79 D HA -0.052 4.588 4.640 -0.000 0.000 0.206 79 D C 2.226 178.595 176.300 0.114 0.000 0.963 79 D CA 0.801 54.879 54.000 0.130 0.000 0.863 79 D CB 0.059 40.917 40.800 0.097 0.000 0.973 79 D HN 0.186 nan 8.370 nan 0.000 0.501 80 V N 1.415 121.361 119.914 0.053 0.000 2.453 80 V HA -0.141 3.979 4.120 -0.000 0.000 0.247 80 V C 2.500 178.599 176.094 0.008 0.000 1.048 80 V CA 0.857 63.157 62.300 0.001 0.000 1.049 80 V CB -0.177 31.625 31.823 -0.034 0.000 0.672 80 V HN 0.132 nan 8.190 nan 0.000 0.457 81 I N -0.621 119.973 120.570 0.041 0.000 2.133 81 I HA -0.252 3.918 4.170 -0.000 0.000 0.238 81 I C 2.346 178.512 176.117 0.082 0.000 1.074 81 I CA 1.984 63.313 61.300 0.049 0.000 1.342 81 I CB -0.417 37.651 38.000 0.112 0.000 1.053 81 I HN 0.298 nan 8.210 nan 0.000 0.404 82 F N 1.477 121.444 119.950 0.027 0.000 2.147 82 F HA -0.334 4.193 4.527 -0.000 0.000 0.301 82 F C 2.612 178.398 175.800 -0.024 0.000 1.084 82 F CA 2.046 60.053 58.000 0.013 0.000 1.268 82 F CB -0.152 38.862 39.000 0.024 0.000 1.009 82 F HN -0.024 nan 8.300 nan 0.000 0.486 83 S N 0.498 116.288 115.700 0.150 0.000 2.371 83 S HA -0.084 4.386 4.470 -0.000 0.000 0.224 83 S C 1.998 176.546 174.600 -0.086 0.000 1.029 83 S CA 1.243 59.464 58.200 0.034 0.000 0.978 83 S CB -0.404 62.806 63.200 0.016 0.000 0.833 83 S HN 0.362 nan 8.310 nan 0.000 0.466 84 L N 1.162 122.324 121.223 -0.102 0.000 2.093 84 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 84 L C 2.551 179.336 176.870 -0.142 0.000 1.085 84 L CA 1.067 55.818 54.840 -0.148 0.000 0.755 84 L CB -1.160 40.789 42.059 -0.182 0.000 0.904 84 L HN 0.289 nan 8.230 nan 0.000 0.435 85 T N 0.223 114.685 114.554 -0.153 0.000 2.788 85 T HA -0.100 4.250 4.350 -0.000 0.000 0.268 85 T C 1.699 176.289 174.700 -0.183 0.000 1.044 85 T CA 0.831 62.833 62.100 -0.164 0.000 1.139 85 T CB -0.079 68.665 68.868 -0.206 0.000 0.867 85 T HN 0.038 nan 8.240 nan 0.000 0.454 86 L N 1.478 122.564 121.223 -0.228 0.000 2.622 86 L HA 0.114 4.454 4.340 -0.000 0.000 0.233 86 L C 0.633 177.433 176.870 -0.118 0.000 1.156 86 L CA 0.404 55.133 54.840 -0.186 0.000 0.866 86 L CB -1.386 40.558 42.059 -0.192 0.000 0.980 86 L HN 0.124 nan 8.230 nan 0.000 0.448 87 V N 0.067 119.914 119.914 -0.112 0.000 2.409 87 V HA -0.032 4.088 4.120 -0.000 0.000 0.270 87 V C 1.710 177.764 176.094 -0.068 0.000 1.019 87 V CA 0.578 62.822 62.300 -0.094 0.000 1.066 87 V CB 0.431 32.186 31.823 -0.114 0.000 1.021 87 V HN 0.389 nan 8.190 nan 0.000 0.476 88 S N 4.050 119.717 115.700 -0.054 0.000 2.329 88 S HA -0.051 4.419 4.470 -0.000 0.000 0.215 88 S C 0.652 175.243 174.600 -0.015 0.000 1.031 88 S CA 1.271 59.453 58.200 -0.031 0.000 0.985 88 S CB 0.109 63.293 63.200 -0.025 0.000 0.917 88 S HN 1.023 nan 8.310 nan 0.000 0.441 89 D N -0.991 119.397 120.400 -0.021 0.000 2.531 89 D HA 0.488 5.128 4.640 -0.000 0.000 0.244 89 D C -0.893 175.373 176.300 -0.055 0.000 1.090 89 D CA -0.847 53.150 54.000 -0.004 0.000 0.989 89 D CB 1.184 41.994 40.800 0.017 0.000 1.433 89 D HN 0.170 nan 8.370 nan 0.000 0.492 90 I N 1.837 122.360 120.570 -0.079 0.000 2.540 90 I HA 0.368 4.538 4.170 -0.000 0.000 0.280 90 I C -0.891 175.131 176.117 -0.159 0.000 1.083 90 I CA -0.214 60.956 61.300 -0.218 0.000 1.080 90 I CB 0.108 37.824 38.000 -0.473 0.000 1.205 90 I HN 0.735 nan 8.210 nan 0.000 0.459 91 N N 5.268 123.926 118.700 -0.070 0.000 2.862 91 N HA -0.148 4.591 4.740 -0.000 0.000 0.246 91 N C 0.997 176.546 175.510 0.065 0.000 1.111 91 N CA 1.269 54.323 53.050 0.007 0.000 0.688 91 N CB -0.966 37.543 38.487 0.037 0.000 1.018 91 N HN 1.277 nan 8.380 nan 0.000 0.556 92 G N -1.091 107.737 108.800 0.046 0.000 2.304 92 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.252 92 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.252 92 G C 0.074 175.023 174.900 0.082 0.000 1.014 92 G CA 0.580 45.713 45.100 0.055 0.000 0.619 92 G HN 0.562 nan 8.290 nan 0.000 0.525 93 N N 0.990 119.776 118.700 0.143 0.000 2.414 93 N HA 0.469 5.209 4.740 -0.000 0.000 0.256 93 N C 0.012 175.636 175.510 0.190 0.000 1.029 93 N CA -0.306 52.853 53.050 0.182 0.000 0.948 93 N CB 1.390 40.045 38.487 0.280 0.000 1.102 93 N HN 0.432 nan 8.380 nan 0.000 0.496 94 K N 1.838 122.310 120.400 0.120 0.000 2.484 94 K HA 0.337 4.657 4.320 -0.000 0.000 0.280 94 K C -0.820 175.868 176.600 0.146 0.000 1.013 94 K CA 0.164 56.510 56.287 0.099 0.000 1.029 94 K CB 0.187 32.726 32.500 0.065 0.000 0.902 94 K HN 0.668 nan 8.250 nan 0.000 0.481 95 A N 3.838 126.736 122.820 0.129 0.000 2.590 95 A HA 0.496 4.816 4.320 -0.000 0.000 0.294 95 A C -1.594 176.043 177.584 0.089 0.000 1.046 95 A CA -0.901 51.235 52.037 0.165 0.000 0.684 95 A CB 0.633 19.837 19.000 0.339 0.000 1.279 95 A HN 0.718 nan 8.150 nan 0.000 0.415 96 I N -0.248 120.377 120.570 0.091 0.000 2.785 96 I HA 0.871 5.041 4.170 -0.000 0.000 0.302 96 I C -0.715 175.446 176.117 0.073 0.000 1.069 96 I CA -0.873 60.456 61.300 0.049 0.000 1.045 96 I CB 2.034 40.056 38.000 0.036 0.000 1.236 96 I HN 0.903 nan 8.210 nan 0.000 0.429 97 I N 4.537 125.129 120.570 0.038 0.000 2.447 97 I HA 0.600 4.770 4.170 -0.000 0.000 0.287 97 I C -1.376 174.777 176.117 0.059 0.000 1.023 97 I CA -0.548 60.800 61.300 0.079 0.000 1.083 97 I CB 1.357 39.361 38.000 0.007 0.000 1.245 97 I HN 0.947 nan 8.210 nan 0.000 0.434 98 K N 7.344 127.810 120.400 0.110 0.000 2.316 98 K HA 0.626 4.946 4.320 -0.000 0.000 0.251 98 K C -0.862 175.801 176.600 0.105 0.000 0.934 98 K CA -0.817 55.517 56.287 0.078 0.000 0.802 98 K CB 2.278 34.819 32.500 0.068 0.000 1.171 98 K HN 0.512 nan 8.250 nan 0.000 0.426 99 V N 1.933 121.885 119.914 0.064 0.000 2.715 99 V HA 0.141 4.261 4.120 -0.000 0.000 0.299 99 V C 0.756 176.849 176.094 -0.002 0.000 1.054 99 V CA -0.315 62.011 62.300 0.043 0.000 1.077 99 V CB 0.340 32.164 31.823 0.002 0.000 0.972 99 V HN 0.921 nan 8.190 nan 0.000 0.484 100 L N 3.267 124.440 121.223 -0.083 0.000 2.463 100 L HA 0.638 4.978 4.340 -0.000 0.000 0.219 100 L C 1.140 177.738 176.870 -0.452 0.000 1.088 100 L CA 0.788 55.557 54.840 -0.118 0.000 0.849 100 L CB -0.086 41.943 42.059 -0.049 0.000 1.012 100 L HN 1.079 nan 8.230 nan 0.000 0.468 101 G N 0.115 108.523 108.800 -0.653 0.000 2.358 101 G HA2 0.328 4.288 3.960 -0.000 0.000 0.303 101 G HA3 0.328 4.288 3.960 -0.000 0.000 0.303 101 G C -1.471 173.050 174.900 -0.631 0.000 1.537 101 G CA -0.216 44.356 45.100 -0.880 0.000 0.928 101 G HN -0.102 nan 8.290 nan 0.000 0.656 102 V N -1.636 118.100 119.914 -0.296 0.000 2.966 102 V HA 0.995 5.115 4.120 -0.000 0.000 0.317 102 V C 0.288 176.382 176.094 0.001 0.000 1.070 102 V CA 0.001 62.218 62.300 -0.138 0.000 1.008 102 V CB 1.610 33.356 31.823 -0.128 0.000 1.070 102 V HN 2.106 nan 8.190 nan 0.000 0.457 103 S N 0.603 116.344 115.700 0.069 0.000 2.578 103 S HA 0.615 5.085 4.470 -0.000 0.000 0.272 103 S C 0.647 175.352 174.600 0.174 0.000 1.145 103 S CA 0.091 58.382 58.200 0.151 0.000 0.835 103 S CB 1.148 64.480 63.200 0.220 0.000 1.104 103 S HN 1.638 nan 8.310 nan 0.000 0.458 104 G N 1.644 110.538 108.800 0.156 0.000 2.524 104 G HA2 0.107 4.067 3.960 -0.000 0.000 0.215 104 G HA3 0.107 4.067 3.960 -0.000 0.000 0.215 104 G C 0.760 175.821 174.900 0.269 0.000 1.239 104 G CA 1.585 46.784 45.100 0.164 0.000 0.798 104 G HN 1.233 nan 8.290 nan 0.000 0.557 105 T N -2.150 112.516 114.554 0.187 0.000 2.936 105 T HA 0.566 4.916 4.350 -0.000 0.000 0.282 105 T C 1.406 176.087 174.700 -0.032 0.000 1.003 105 T CA -0.759 61.408 62.100 0.111 0.000 1.005 105 T CB 1.868 70.768 68.868 0.053 0.000 1.097 105 T HN 0.013 nan 8.240 nan 0.000 0.532 106 I N 0.358 120.754 120.570 -0.290 0.000 2.286 106 I HA -0.043 4.127 4.170 -0.000 0.000 0.245 106 I C 2.817 178.874 176.117 -0.099 0.000 1.104 106 I CA 0.774 61.876 61.300 -0.330 0.000 1.397 106 I CB -0.322 37.410 38.000 -0.448 0.000 1.072 106 I HN 0.695 nan 8.210 nan 0.000 0.417 107 K N 1.384 121.751 120.400 -0.055 0.000 2.063 107 K HA -0.214 4.106 4.320 -0.000 0.000 0.208 107 K C 2.277 178.888 176.600 0.020 0.000 1.048 107 K CA 1.466 57.753 56.287 -0.000 0.000 0.928 107 K CB -0.272 32.231 32.500 0.005 0.000 0.713 107 K HN 0.074 nan 8.250 nan 0.000 0.442 108 R N 1.183 121.699 120.500 0.027 0.000 2.096 108 R HA -0.089 4.250 4.340 -0.000 0.000 0.235 108 R C 2.213 178.566 176.300 0.089 0.000 1.127 108 R CA 0.761 56.891 56.100 0.050 0.000 0.968 108 R CB -0.733 29.607 30.300 0.066 0.000 0.861 108 R HN 0.322 nan 8.270 nan 0.000 0.440 109 L N 0.853 122.143 121.223 0.111 0.000 2.068 109 L HA -0.083 4.257 4.340 -0.000 0.000 0.204 109 L C 1.974 178.947 176.870 0.172 0.000 1.076 109 L CA 1.679 56.644 54.840 0.209 0.000 0.753 109 L CB -0.675 41.462 42.059 0.130 0.000 0.910 109 L HN 0.088 nan 8.230 nan 0.000 0.439 110 K N -0.353 120.074 120.400 0.045 0.000 2.360 110 K HA -0.239 4.081 4.320 -0.000 0.000 0.201 110 K C 2.009 178.644 176.600 0.057 0.000 1.046 110 K CA 0.966 57.261 56.287 0.012 0.000 0.945 110 K CB 0.155 32.695 32.500 0.066 0.000 0.750 110 K HN 0.160 nan 8.250 nan 0.000 0.464 111 R N 1.081 121.608 120.500 0.045 0.000 2.060 111 R HA 0.019 4.359 4.340 -0.000 0.000 0.218 111 R C 1.335 177.586 176.300 -0.082 0.000 1.200 111 R CA 1.775 57.875 56.100 -0.000 0.000 0.935 111 R CB -0.193 30.100 30.300 -0.012 0.000 0.814 111 R HN -0.072 nan 8.270 nan 0.000 0.460 112 K N -0.640 119.630 120.400 -0.216 0.000 2.520 112 K HA -0.136 4.184 4.320 -0.000 0.000 0.197 112 K C 0.731 176.759 176.600 -0.953 0.000 1.044 112 K CA 1.335 57.255 56.287 -0.612 0.000 0.938 112 K CB -0.033 31.933 32.500 -0.890 0.000 0.767 112 K HN 0.226 nan 8.250 nan 0.000 0.481 113 F N -2.243 117.713 119.950 0.011 0.000 2.244 113 F HA 0.143 4.670 4.527 -0.000 0.000 0.272 113 F C 1.520 177.379 175.800 0.100 0.000 0.882 113 F CA -0.379 57.642 58.000 0.036 0.000 1.101 113 F CB -0.010 38.986 39.000 -0.006 0.000 1.097 113 F HN -0.226 nan 8.300 nan 0.000 0.762 114 L N 0.334 121.657 121.223 0.166 0.000 2.127 114 L HA -0.052 4.288 4.340 -0.000 0.000 0.203 114 L C 2.588 179.632 176.870 0.290 0.000 1.080 114 L CA 1.260 56.141 54.840 0.069 0.000 0.768 114 L CB -0.906 40.776 42.059 -0.628 0.000 0.924 114 L HN 0.291 nan 8.230 nan 0.000 0.444 115 S N 1.239 117.058 115.700 0.200 0.000 2.421 115 S HA -0.305 4.165 4.470 -0.000 0.000 0.239 115 S C 1.575 176.269 174.600 0.157 0.000 1.054 115 S CA 1.859 60.173 58.200 0.190 0.000 1.035 115 S CB -0.751 62.504 63.200 0.092 0.000 0.840 115 S HN 0.667 nan 8.310 nan 0.000 0.475 116 Q N -0.180 119.686 119.800 0.110 0.000 2.244 116 Q HA 0.616 4.956 4.340 -0.000 0.000 0.239 116 Q C -0.201 175.676 176.000 -0.205 0.000 0.890 116 Q CA -0.217 55.559 55.803 -0.045 0.000 0.964 116 Q CB -0.628 28.039 28.738 -0.118 0.000 1.076 116 Q HN 0.602 nan 8.270 nan 0.000 0.447 117 F N -1.794 118.223 119.950 0.111 0.000 3.084 117 F HA 0.614 5.141 4.527 -0.000 0.000 0.336 117 F C 1.198 177.105 175.800 0.178 0.000 1.230 117 F CA -1.426 56.662 58.000 0.148 0.000 0.993 117 F CB 0.679 39.812 39.000 0.221 0.000 1.496 117 F HN -0.071 nan 8.300 nan 0.000 0.522 118 G N 0.114 109.160 108.800 0.409 0.000 3.392 118 G HA2 0.217 4.177 3.960 -0.000 0.000 0.247 118 G HA3 0.217 4.177 3.960 -0.000 0.000 0.247 118 G C -1.423 173.503 174.900 0.042 0.000 1.161 118 G CA 0.051 45.236 45.100 0.141 0.000 1.739 118 G HN 0.263 nan 8.290 nan 0.000 0.619 119 W N -0.034 121.302 121.300 0.061 0.000 2.706 119 W HA 0.778 5.438 4.660 0.000 0.000 0.346 119 W C 0.469 177.001 176.519 0.023 0.000 1.071 119 W CA -0.920 56.442 57.345 0.028 0.000 1.206 119 W CB 1.649 31.130 29.460 0.035 0.000 1.413 119 W HN 0.219 nan 8.180 nan 0.000 0.542 120 R N 0.000 120.647 120.500 0.244 0.000 2.786 120 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 120 R CA 0.000 56.186 56.100 0.144 0.000 0.921 120 R CB 0.000 30.341 30.300 0.069 0.000 0.687 120 R HN 0.000 nan 8.270 nan 0.000 0.535