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_C 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 0.000 176.576 176.600 -0.041 0.000 0.988 15 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 15 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 16 K N 1.258 121.622 120.400 -0.060 0.000 2.350 16 K HA 0.516 4.836 4.320 -0.000 0.000 0.241 16 K C -0.461 176.004 176.600 -0.225 0.000 0.994 16 K CA -0.827 55.364 56.287 -0.161 0.000 0.839 16 K CB 1.774 34.152 32.500 -0.203 0.000 1.244 16 K HN -0.128 nan 8.250 nan 0.000 0.443 17 R N 0.920 121.194 120.500 -0.377 0.000 2.698 17 R HA 0.404 4.744 4.340 -0.000 0.000 0.275 17 R C -1.176 174.820 176.300 -0.505 0.000 1.001 17 R CA -0.790 55.126 56.100 -0.308 0.000 0.896 17 R CB 1.040 31.238 30.300 -0.171 0.000 1.218 17 R HN 0.548 nan 8.270 nan 0.000 0.462 18 Y N 2.287 122.589 120.300 0.002 0.000 2.364 18 Y HA 0.572 5.122 4.550 -0.000 0.000 0.340 18 Y C 0.763 176.639 175.900 -0.040 0.000 0.975 18 Y CA -0.970 57.133 58.100 0.006 0.000 1.089 18 Y CB 1.754 40.229 38.460 0.024 0.000 1.192 18 Y HN 0.437 nan 8.280 nan 0.000 0.454 19 I N 0.428 121.046 120.570 0.081 0.000 2.436 19 I HA 0.956 5.126 4.170 -0.000 0.000 0.289 19 I C -0.726 175.406 176.117 0.025 0.000 1.010 19 I CA -1.055 60.237 61.300 -0.012 0.000 1.098 19 I CB 1.810 39.780 38.000 -0.050 0.000 1.266 19 I HN 0.620 nan 8.210 nan 0.000 0.434 20 A N 6.506 129.256 122.820 -0.116 0.000 2.310 20 A HA 0.819 5.139 4.320 -0.000 0.000 0.299 20 A C -0.750 176.799 177.584 -0.058 0.000 1.147 20 A CA -0.358 51.580 52.037 -0.166 0.000 0.818 20 A CB 0.465 19.280 19.000 -0.309 0.000 1.096 20 A HN 0.837 nan 8.150 nan 0.000 0.495 21 F N 0.245 120.088 119.950 -0.178 0.000 2.626 21 F HA 0.815 5.342 4.527 -0.000 0.000 0.311 21 F C -0.748 174.985 175.800 -0.112 0.000 1.088 21 F CA -1.021 56.910 58.000 -0.115 0.000 0.949 21 F CB 1.727 40.692 39.000 -0.057 0.000 1.322 21 F HN 0.602 nan 8.300 nan 0.000 0.461 22 K N 2.137 122.551 120.400 0.023 0.000 2.375 22 K HA 0.749 5.069 4.320 -0.000 0.000 0.249 22 K C -2.148 174.579 176.600 0.212 0.000 0.942 22 K CA -1.029 55.226 56.287 -0.053 0.000 0.806 22 K CB 2.683 35.138 32.500 -0.075 0.000 1.227 22 K HN 0.880 nan 8.250 nan 0.000 0.430 23 V N 5.156 125.211 119.914 0.235 0.000 2.459 23 V HA 0.480 4.600 4.120 -0.000 0.000 0.295 23 V C -0.985 175.240 176.094 0.218 0.000 1.029 23 V CA -0.829 61.642 62.300 0.285 0.000 0.874 23 V CB 1.346 33.412 31.823 0.404 0.000 0.985 23 V HN 0.650 nan 8.190 nan 0.000 0.438 24 I N 6.408 127.088 120.570 0.183 0.000 2.306 24 I HA 0.581 4.751 4.170 -0.000 0.000 0.288 24 I C 0.222 176.432 176.117 0.156 0.000 1.036 24 I CA 0.385 61.772 61.300 0.145 0.000 1.221 24 I CB 0.295 38.361 38.000 0.110 0.000 1.385 24 I HN 0.769 nan 8.210 nan 0.000 0.472 25 S N 3.833 119.617 115.700 0.140 0.000 2.625 25 S HA 0.366 4.836 4.470 -0.000 0.000 0.271 25 S C 0.689 175.310 174.600 0.035 0.000 1.161 25 S CA -0.345 57.928 58.200 0.122 0.000 0.820 25 S CB 1.850 65.187 63.200 0.228 0.000 1.137 25 S HN 0.570 nan 8.310 nan 0.000 0.470 26 E N 1.405 121.611 120.200 0.009 0.000 2.107 26 E HA 0.059 4.409 4.350 -0.000 0.000 0.191 26 E C 0.638 177.187 176.600 -0.084 0.000 0.982 26 E CA 1.253 57.640 56.400 -0.022 0.000 0.809 26 E CB 0.067 29.762 29.700 -0.009 0.000 0.756 26 E HN 0.654 nan 8.360 nan 0.000 0.459 27 N N -0.390 118.195 118.700 -0.191 0.000 2.545 27 N HA 0.141 4.881 4.740 -0.000 0.000 0.289 27 N C -0.515 174.684 175.510 -0.519 0.000 1.279 27 N CA -0.713 52.159 53.050 -0.297 0.000 0.824 27 N CB 0.660 38.977 38.487 -0.284 0.000 1.395 27 N HN -0.208 nan 8.380 nan 0.000 0.526 28 Q N -0.337 119.230 119.800 -0.388 0.000 2.382 28 Q HA 0.421 4.761 4.340 -0.000 0.000 0.229 28 Q C -0.913 174.812 176.000 -0.459 0.000 1.006 28 Q CA 0.207 55.834 55.803 -0.294 0.000 0.916 28 Q CB 0.383 29.065 28.738 -0.093 0.000 1.235 28 Q HN 0.539 nan 8.270 nan 0.000 0.512 29 F N 0.558 120.605 119.950 0.162 0.000 2.613 29 F HA 0.296 4.823 4.527 -0.000 0.000 0.310 29 F C 0.339 176.283 175.800 0.240 0.000 1.085 29 F CA -1.172 56.918 58.000 0.149 0.000 0.945 29 F CB 1.382 40.450 39.000 0.113 0.000 1.298 29 F HN 0.453 nan 8.300 nan 0.000 0.455 30 N N 1.304 120.215 118.700 0.351 0.000 2.443 30 N HA 0.318 5.058 4.740 -0.000 0.000 0.293 30 N C 0.320 175.910 175.510 0.134 0.000 1.159 30 N CA -0.616 52.600 53.050 0.276 0.000 0.904 30 N CB 1.904 40.488 38.487 0.161 0.000 1.214 30 N HN 0.572 nan 8.380 nan 0.000 0.513 31 K N 0.615 121.145 120.400 0.217 0.000 2.066 31 K HA -0.277 4.043 4.320 -0.000 0.000 0.221 31 K C 0.817 177.364 176.600 -0.089 0.000 1.056 31 K CA 2.819 59.154 56.287 0.080 0.000 0.950 31 K CB -0.312 32.264 32.500 0.126 0.000 0.726 31 K HN 0.596 nan 8.250 nan 0.000 0.456 32 D N 0.017 120.396 120.400 -0.035 0.000 2.133 32 D HA -0.154 4.486 4.640 -0.000 0.000 0.195 32 D C 1.845 178.091 176.300 -0.090 0.000 0.997 32 D CA 1.362 55.326 54.000 -0.060 0.000 0.840 32 D CB 0.005 40.791 40.800 -0.024 0.000 0.947 32 D HN 0.332 nan 8.370 nan 0.000 0.452 33 E N -0.149 120.003 120.200 -0.081 0.000 2.015 33 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 33 E C 2.300 178.759 176.600 -0.235 0.000 0.991 33 E CA 0.994 57.325 56.400 -0.115 0.000 0.802 33 E CB -0.157 29.522 29.700 -0.035 0.000 0.759 33 E HN 0.439 nan 8.360 nan 0.000 0.447 34 I N 0.023 120.381 120.570 -0.354 0.000 2.493 34 I HA -0.187 3.983 4.170 -0.000 0.000 0.254 34 I C 2.165 178.092 176.117 -0.316 0.000 1.160 34 I CA 1.467 62.506 61.300 -0.435 0.000 1.445 34 I CB -0.213 37.391 38.000 -0.660 0.000 1.086 34 I HN -0.089 nan 8.210 nan 0.000 0.433 35 K N 1.202 121.442 120.400 -0.267 0.000 2.026 35 K HA -0.290 4.030 4.320 -0.000 0.000 0.208 35 K C 2.274 178.818 176.600 -0.094 0.000 1.048 35 K CA 2.059 58.236 56.287 -0.184 0.000 0.929 35 K CB -0.292 32.097 32.500 -0.186 0.000 0.713 35 K HN 0.637 nan 8.250 nan 0.000 0.439 36 E N -0.047 120.100 120.200 -0.089 0.000 2.051 36 E HA -0.214 4.136 4.350 -0.000 0.000 0.192 36 E C 1.842 178.449 176.600 0.012 0.000 0.991 36 E CA 1.170 57.560 56.400 -0.016 0.000 0.799 36 E CB -0.204 29.474 29.700 -0.037 0.000 0.748 36 E HN 0.431 nan 8.360 nan 0.000 0.449 37 A N 1.393 124.160 122.820 -0.090 0.000 1.873 37 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 37 A C 2.229 179.759 177.584 -0.091 0.000 1.193 37 A CA 1.831 53.797 52.037 -0.119 0.000 0.629 37 A CB -0.919 17.944 19.000 -0.227 0.000 0.826 37 A HN 0.404 nan 8.150 nan 0.000 0.447 38 I N -2.880 117.620 120.570 -0.116 0.000 2.315 38 I HA -0.311 3.859 4.170 -0.000 0.000 0.251 38 I C 2.418 178.536 176.117 0.002 0.000 1.125 38 I CA 1.529 62.764 61.300 -0.108 0.000 1.392 38 I CB -0.275 37.644 38.000 -0.136 0.000 1.065 38 I HN 0.610 nan 8.210 nan 0.000 0.424 39 W N 1.840 123.081 121.300 -0.099 0.000 2.413 39 W HA -0.119 4.541 4.660 -0.000 0.000 0.315 39 W C 2.591 179.079 176.519 -0.052 0.000 1.186 39 W CA 1.184 58.498 57.345 -0.050 0.000 1.326 39 W CB -0.589 28.858 29.460 -0.021 0.000 1.153 39 W HN 0.079 nan 8.180 nan 0.000 0.489 40 N N 0.278 119.036 118.700 0.097 0.000 2.137 40 N HA -0.224 4.516 4.740 -0.000 0.000 0.190 40 N C 1.600 177.057 175.510 -0.089 0.000 1.017 40 N CA 1.972 55.019 53.050 -0.005 0.000 0.859 40 N CB -0.992 37.504 38.487 0.015 0.000 1.002 40 N HN 0.185 nan 8.380 nan 0.000 0.428 41 A N 1.057 123.819 122.820 -0.096 0.000 1.865 41 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 41 A C 2.709 180.213 177.584 -0.132 0.000 1.191 41 A CA 1.491 53.463 52.037 -0.110 0.000 0.623 41 A CB -1.001 17.927 19.000 -0.121 0.000 0.826 41 A HN 0.468 nan 8.150 nan 0.000 0.444 42 C N -0.680 118.500 119.300 -0.200 0.000 2.435 42 C HA 0.017 4.477 4.460 -0.000 0.000 0.279 42 C C 2.541 177.363 174.990 -0.280 0.000 1.321 42 C CA 0.498 59.371 59.018 -0.241 0.000 1.752 42 C CB -1.234 26.306 27.740 -0.334 0.000 1.959 42 C HN 0.541 nan 8.230 nan 0.000 0.500 43 L N 0.950 121.970 121.223 -0.338 0.000 2.005 43 L HA -0.077 4.263 4.340 -0.000 0.000 0.207 43 L C 2.750 179.525 176.870 -0.159 0.000 1.072 43 L CA 1.813 56.478 54.840 -0.291 0.000 0.744 43 L CB -1.277 40.620 42.059 -0.270 0.000 0.895 43 L HN 0.391 nan 8.230 nan 0.000 0.433 44 R N -1.069 119.363 120.500 -0.113 0.000 2.073 44 R HA -0.124 4.216 4.340 -0.000 0.000 0.234 44 R C 2.141 178.412 176.300 -0.047 0.000 1.134 44 R CA 1.893 57.953 56.100 -0.066 0.000 0.952 44 R CB -0.470 29.802 30.300 -0.048 0.000 0.850 44 R HN 0.358 nan 8.270 nan 0.000 0.433 45 T N 1.174 115.705 114.554 -0.039 0.000 2.809 45 T HA 0.038 4.388 4.350 -0.000 0.000 0.260 45 T C 1.782 176.470 174.700 -0.021 0.000 1.039 45 T CA 0.879 62.989 62.100 0.016 0.000 1.141 45 T CB 0.067 68.991 68.868 0.094 0.000 0.869 45 T HN 0.114 nan 8.240 nan 0.000 0.437 46 L N 0.170 121.349 121.223 -0.075 0.000 2.554 46 L HA 0.360 4.700 4.340 -0.000 0.000 0.225 46 L C 1.329 178.124 176.870 -0.125 0.000 1.104 46 L CA -0.177 54.599 54.840 -0.107 0.000 0.866 46 L CB -0.588 41.386 42.059 -0.142 0.000 1.047 46 L HN 0.432 nan 8.230 nan 0.000 0.468 47 G N 0.735 109.458 108.800 -0.129 0.000 2.814 47 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.677 47 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.677 47 G C 0.273 175.079 174.900 -0.156 0.000 1.429 47 G CA -0.051 44.977 45.100 -0.121 0.000 0.868 47 G HN 0.266 nan 8.290 nan 0.000 0.553 48 E N -0.578 119.546 120.200 -0.127 0.000 2.085 48 E HA -0.139 4.211 4.350 -0.000 0.000 0.194 48 E C 2.647 179.177 176.600 -0.117 0.000 0.994 48 E CA 1.345 57.669 56.400 -0.126 0.000 0.801 48 E CB 0.004 29.664 29.700 -0.066 0.000 0.743 48 E HN 0.455 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 -0.123 4.217 4.340 -0.000 0.000 0.208 49 L C 2.421 179.211 176.870 -0.135 0.000 1.071 49 L CA 1.611 56.395 54.840 -0.093 0.000 0.745 49 L CB -0.660 41.355 42.059 -0.073 0.000 0.892 49 L HN 0.229 nan 8.230 nan 0.000 0.431 50 G N -1.217 107.491 108.800 -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 -0.253 0.000 1.164 50 G CA 1.351 46.327 45.100 -0.206 0.000 0.768 50 G HN 0.393 nan 8.290 nan 0.000 0.560 51 T N 1.704 116.115 114.554 -0.239 0.000 2.746 51 T HA -0.007 4.343 4.350 -0.000 0.000 0.267 51 T C 2.799 177.385 174.700 -0.189 0.000 1.039 51 T CA 1.550 63.488 62.100 -0.271 0.000 1.142 51 T CB -0.401 68.215 68.868 -0.420 0.000 0.866 51 T HN 0.402 nan 8.240 nan 0.000 0.444 52 A N 1.894 124.625 122.820 -0.148 0.000 1.940 52 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 52 A C 2.249 179.769 177.584 -0.108 0.000 1.176 52 A CA 1.678 53.663 52.037 -0.087 0.000 0.631 52 A CB -0.405 18.556 19.000 -0.065 0.000 0.814 52 A HN 0.527 nan 8.150 nan 0.000 0.446 53 K N -0.344 119.943 120.400 -0.187 0.000 2.062 53 K HA 0.116 4.436 4.320 -0.000 0.000 0.205 53 K C 2.279 178.719 176.600 -0.266 0.000 1.051 53 K CA 0.980 57.130 56.287 -0.229 0.000 0.941 53 K CB -0.303 31.979 32.500 -0.364 0.000 0.719 53 K HN 0.380 nan 8.250 nan 0.000 0.440 54 A N 1.809 124.400 122.820 -0.382 0.000 1.972 54 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 54 A C 0.250 177.807 177.584 -0.044 0.000 1.169 54 A CA 0.962 52.880 52.037 -0.199 0.000 0.635 54 A CB -0.444 18.441 19.000 -0.192 0.000 0.810 54 A HN 0.339 nan 8.150 nan 0.000 0.446 55 K N -1.514 118.862 120.400 -0.040 0.000 3.689 55 K HA -0.133 4.187 4.320 -0.000 0.000 0.276 55 K C -2.728 173.927 176.600 0.091 0.000 0.932 55 K CA 0.463 56.765 56.287 0.025 0.000 0.758 55 K CB -1.748 30.753 32.500 0.002 0.000 1.500 55 K HN 0.377 nan 8.250 nan 0.000 0.448 56 P HA 0.103 nan 4.420 nan 0.000 0.282 56 P C -0.782 176.789 177.300 0.451 0.000 1.274 56 P CA -0.100 63.123 63.100 0.205 0.000 0.770 56 P CB 0.504 32.274 31.700 0.117 0.000 0.867 57 W N 5.388 126.741 121.300 0.088 0.000 2.785 57 W HA 0.426 5.085 4.660 -0.000 0.000 0.333 57 W C -1.294 175.297 176.519 0.121 0.000 1.062 57 W CA -1.175 56.235 57.345 0.108 0.000 1.233 57 W CB 1.791 31.307 29.460 0.094 0.000 1.413 57 W HN 0.147 nan 8.180 nan 0.000 0.489 58 L N 8.650 129.638 121.223 -0.392 0.000 2.328 58 L HA 0.099 4.439 4.340 -0.000 0.000 0.280 58 L C 1.372 177.993 176.870 -0.414 0.000 1.111 58 L CA -0.072 54.592 54.840 -0.295 0.000 0.909 58 L CB 0.225 42.103 42.059 -0.300 0.000 1.277 58 L HN 0.661 nan 8.230 nan 0.000 0.433 59 I N 1.152 121.658 120.570 -0.106 0.000 2.252 59 I HA -0.025 4.144 4.170 -0.000 0.000 0.245 59 I C 0.624 176.766 176.117 0.041 0.000 1.102 59 I CA 0.955 62.246 61.300 -0.015 0.000 1.385 59 I CB -0.072 38.038 38.000 0.184 0.000 1.064 59 I HN 0.484 nan 8.210 nan 0.000 0.414 60 K N 0.224 120.710 120.400 0.144 0.000 2.557 60 K HA 0.398 4.718 4.320 -0.000 0.000 0.261 60 K C -2.154 174.659 176.600 0.354 0.000 0.932 60 K CA -0.665 55.753 56.287 0.218 0.000 0.829 60 K CB 2.635 35.300 32.500 0.274 0.000 1.358 60 K HN 0.096 nan 8.250 nan 0.000 0.430 61 F N 3.473 123.497 119.950 0.124 0.000 2.612 61 F HA 0.246 4.773 4.527 -0.000 0.000 0.332 61 F C -0.884 174.958 175.800 0.070 0.000 1.167 61 F CA -0.766 57.306 58.000 0.120 0.000 0.970 61 F CB 1.283 40.349 39.000 0.110 0.000 1.234 61 F HN 0.496 nan 8.300 nan 0.000 0.453 62 D N 5.418 125.553 120.400 -0.443 0.000 2.383 62 D HA 0.044 4.684 4.640 -0.000 0.000 0.245 62 D C 1.060 176.916 176.300 -0.739 0.000 1.263 62 D CA 0.488 54.183 54.000 -0.509 0.000 0.936 62 D CB 0.667 41.239 40.800 -0.380 0.000 1.053 62 D HN 0.736 nan 8.370 nan 0.000 0.507 63 E N 1.461 121.361 120.200 -0.500 0.000 2.219 63 E HA -0.207 4.143 4.350 -0.000 0.000 0.198 63 E C 1.402 177.892 176.600 -0.183 0.000 0.998 63 E CA 1.000 57.238 56.400 -0.270 0.000 0.818 63 E CB 0.185 29.885 29.700 0.001 0.000 0.741 63 E HN 0.447 nan 8.360 nan 0.000 0.477 64 T N -0.002 114.438 114.554 -0.189 0.000 2.770 64 T HA -0.097 4.253 4.350 -0.000 0.000 0.263 64 T C 1.996 176.643 174.700 -0.089 0.000 1.039 64 T CA 1.737 63.769 62.100 -0.114 0.000 1.142 64 T CB -0.070 68.734 68.868 -0.108 0.000 0.868 64 T HN 0.311 nan 8.240 nan 0.000 0.435 65 T N -0.599 113.883 114.554 -0.120 0.000 3.163 65 T HA 0.177 4.527 4.350 -0.000 0.000 0.252 65 T C 0.277 174.908 174.700 -0.115 0.000 1.056 65 T CA -0.152 61.923 62.100 -0.042 0.000 0.947 65 T CB -0.150 68.758 68.868 0.066 0.000 1.016 65 T HN 0.345 nan 8.240 nan 0.000 0.554 66 Q N 1.110 120.786 119.800 -0.206 0.000 2.423 66 Q HA -0.129 4.211 4.340 -0.000 0.000 0.332 66 Q C -0.529 175.345 176.000 -0.210 0.000 1.355 66 Q CA 0.999 56.719 55.803 -0.138 0.000 0.947 66 Q CB -2.488 26.322 28.738 0.120 0.000 1.189 66 Q HN 0.669 nan 8.270 nan 0.000 0.418 67 T N -1.348 112.926 114.554 -0.468 0.000 2.906 67 T HA 0.877 5.227 4.350 -0.000 0.000 0.295 67 T C 0.297 174.674 174.700 -0.538 0.000 1.075 67 T CA -0.067 61.706 62.100 -0.546 0.000 1.005 67 T CB 2.333 70.910 68.868 -0.486 0.000 1.136 67 T HN 0.459 nan 8.240 nan 0.000 0.498 68 G N 0.453 108.710 108.800 -0.904 0.000 2.506 68 G HA2 0.651 4.611 3.960 -0.000 0.000 0.292 68 G HA3 0.651 4.611 3.960 -0.000 0.000 0.292 68 G C -2.080 172.538 174.900 -0.470 0.000 1.425 68 G CA -0.695 44.092 45.100 -0.523 0.000 0.788 68 G HN 0.735 nan 8.290 nan 0.000 0.490 69 I N 0.137 120.734 120.570 0.045 0.000 2.608 69 I HA 0.570 4.740 4.170 -0.000 0.000 0.295 69 I C -0.634 175.666 176.117 0.304 0.000 1.049 69 I CA -0.892 60.491 61.300 0.138 0.000 1.063 69 I CB 2.365 40.388 38.000 0.039 0.000 1.248 69 I HN 0.233 nan 8.210 nan 0.000 0.424 70 I N 4.287 125.025 120.570 0.280 0.000 2.608 70 I HA 0.475 4.645 4.170 -0.000 0.000 0.295 70 I C -0.435 175.791 176.117 0.181 0.000 1.049 70 I CA -0.707 60.715 61.300 0.202 0.000 1.063 70 I CB 2.555 40.614 38.000 0.098 0.000 1.248 70 I HN 0.550 nan 8.210 nan 0.000 0.424 71 R N 3.645 124.246 120.500 0.168 0.000 2.664 71 R HA 0.774 5.114 4.340 -0.000 0.000 0.286 71 R C -0.959 175.337 176.300 -0.007 0.000 0.967 71 R CA -0.222 55.871 56.100 -0.012 0.000 0.933 71 R CB 1.867 32.210 30.300 0.072 0.000 1.146 71 R HN 0.813 nan 8.270 nan 0.000 0.468 72 S N 1.643 117.272 115.700 -0.119 0.000 2.588 72 S HA 0.152 4.622 4.470 -0.000 0.000 0.269 72 S C -1.285 173.271 174.600 -0.074 0.000 1.157 72 S CA -1.102 57.068 58.200 -0.050 0.000 0.824 72 S CB 1.414 64.594 63.200 -0.034 0.000 1.126 72 S HN 0.724 nan 8.310 nan 0.000 0.464 73 D N 0.565 120.963 120.400 -0.003 0.000 2.488 73 D HA 0.023 4.663 4.640 -0.000 0.000 0.238 73 D C 1.288 177.568 176.300 -0.033 0.000 1.138 73 D CA 0.066 54.074 54.000 0.013 0.000 0.873 73 D CB 0.664 41.545 40.800 0.135 0.000 1.183 73 D HN 0.664 nan 8.370 nan 0.000 0.458 74 R N 3.089 123.550 120.500 -0.065 0.000 2.139 74 R HA -0.159 4.181 4.340 -0.000 0.000 0.243 74 R C 0.841 177.071 176.300 -0.117 0.000 1.145 74 R CA 1.162 57.209 56.100 -0.089 0.000 0.976 74 R CB 0.080 30.341 30.300 -0.065 0.000 0.866 74 R HN 0.487 nan 8.270 nan 0.000 0.449 75 N N -0.471 118.129 118.700 -0.167 0.000 2.322 75 N HA -0.027 4.713 4.740 -0.000 0.000 0.194 75 N C -0.101 175.087 175.510 -0.536 0.000 1.126 75 N CA 0.437 53.295 53.050 -0.320 0.000 0.845 75 N CB 0.531 38.787 38.487 -0.385 0.000 0.976 75 N HN 0.340 nan 8.380 nan 0.000 0.475 76 H N -0.730 118.306 119.070 -0.057 0.000 2.885 76 H HA 0.216 4.772 4.556 -0.000 0.000 0.254 76 H C 1.609 176.883 175.328 -0.089 0.000 1.185 76 H CA -0.170 55.846 56.048 -0.054 0.000 1.029 76 H CB 0.564 30.294 29.762 -0.052 0.000 1.743 76 H HN -0.110 nan 8.280 nan 0.000 0.632 77 V N 0.333 120.183 119.914 -0.106 0.000 2.252 77 V HA -0.312 3.808 4.120 -0.000 0.000 0.249 77 V C 1.774 177.709 176.094 -0.266 0.000 1.056 77 V CA 1.916 64.062 62.300 -0.256 0.000 1.022 77 V CB -0.617 30.919 31.823 -0.479 0.000 0.641 77 V HN 0.384 nan 8.190 nan 0.000 0.445 78 Y N 0.186 120.502 120.300 0.027 0.000 2.639 78 Y HA -0.085 4.465 4.550 -0.000 0.000 0.297 78 Y C 2.263 178.213 175.900 0.084 0.000 1.151 78 Y CA 0.701 58.830 58.100 0.048 0.000 1.335 78 Y CB -0.507 37.972 38.460 0.031 0.000 0.994 78 Y HN 0.378 nan 8.280 nan 0.000 0.548 79 D N -1.177 119.320 120.400 0.161 0.000 2.216 79 D HA -0.056 4.584 4.640 -0.000 0.000 0.208 79 D C 2.234 178.603 176.300 0.116 0.000 0.960 79 D CA 0.827 54.905 54.000 0.130 0.000 0.861 79 D CB 0.035 40.893 40.800 0.097 0.000 0.985 79 D HN 0.185 nan 8.370 nan 0.000 0.493 80 V N 1.431 121.378 119.914 0.054 0.000 2.453 80 V HA -0.145 3.975 4.120 -0.000 0.000 0.247 80 V C 2.499 178.599 176.094 0.010 0.000 1.048 80 V CA 0.872 63.173 62.300 0.002 0.000 1.049 80 V CB -0.187 31.616 31.823 -0.033 0.000 0.672 80 V HN 0.133 nan 8.190 nan 0.000 0.457 81 I N -0.644 119.952 120.570 0.044 0.000 2.133 81 I HA -0.247 3.923 4.170 -0.000 0.000 0.238 81 I C 2.343 178.512 176.117 0.087 0.000 1.074 81 I CA 1.954 63.285 61.300 0.053 0.000 1.342 81 I CB -0.412 37.657 38.000 0.116 0.000 1.053 81 I HN 0.298 nan 8.210 nan 0.000 0.404 82 F N 1.473 121.440 119.950 0.029 0.000 2.147 82 F HA -0.328 4.199 4.527 -0.000 0.000 0.301 82 F C 2.601 178.387 175.800 -0.023 0.000 1.084 82 F CA 2.003 60.012 58.000 0.014 0.000 1.268 82 F CB -0.144 38.871 39.000 0.025 0.000 1.009 82 F HN -0.026 nan 8.300 nan 0.000 0.486 83 S N 0.512 116.303 115.700 0.152 0.000 2.371 83 S HA -0.085 4.385 4.470 -0.000 0.000 0.224 83 S C 2.000 176.548 174.600 -0.087 0.000 1.029 83 S CA 1.246 59.467 58.200 0.034 0.000 0.978 83 S CB -0.409 62.801 63.200 0.017 0.000 0.833 83 S HN 0.362 nan 8.310 nan 0.000 0.466 84 L N 1.170 122.331 121.223 -0.102 0.000 2.141 84 L HA -0.094 4.246 4.340 -0.000 0.000 0.209 84 L C 2.549 179.334 176.870 -0.143 0.000 1.094 84 L CA 1.069 55.821 54.840 -0.148 0.000 0.763 84 L CB -1.153 40.797 42.059 -0.180 0.000 0.908 84 L HN 0.292 nan 8.230 nan 0.000 0.437 85 T N 0.197 114.659 114.554 -0.154 0.000 2.788 85 T HA -0.098 4.252 4.350 -0.000 0.000 0.268 85 T C 1.700 176.288 174.700 -0.186 0.000 1.044 85 T CA 0.819 62.820 62.100 -0.165 0.000 1.139 85 T CB -0.075 68.669 68.868 -0.206 0.000 0.867 85 T HN 0.038 nan 8.240 nan 0.000 0.454 86 L N 1.487 122.571 121.223 -0.232 0.000 2.622 86 L HA 0.114 4.454 4.340 -0.000 0.000 0.233 86 L C 0.634 177.432 176.870 -0.120 0.000 1.156 86 L CA 0.409 55.135 54.840 -0.190 0.000 0.866 86 L CB -1.382 40.559 42.059 -0.196 0.000 0.980 86 L HN 0.124 nan 8.230 nan 0.000 0.448 87 V N 0.080 119.926 119.914 -0.114 0.000 2.409 87 V HA -0.034 4.086 4.120 -0.000 0.000 0.270 87 V C 1.715 177.768 176.094 -0.069 0.000 1.019 87 V CA 0.583 62.826 62.300 -0.095 0.000 1.066 87 V CB 0.420 32.174 31.823 -0.115 0.000 1.021 87 V HN 0.391 nan 8.190 nan 0.000 0.476 88 S N 4.056 119.723 115.700 -0.055 0.000 2.329 88 S HA -0.052 4.418 4.470 -0.000 0.000 0.215 88 S C 0.653 175.244 174.600 -0.015 0.000 1.031 88 S CA 1.277 59.458 58.200 -0.032 0.000 0.985 88 S CB 0.108 63.292 63.200 -0.026 0.000 0.917 88 S HN 1.022 nan 8.310 nan 0.000 0.441 89 D N -0.991 119.396 120.400 -0.022 0.000 2.531 89 D HA 0.488 5.128 4.640 -0.000 0.000 0.244 89 D C -0.897 175.369 176.300 -0.056 0.000 1.090 89 D CA -0.847 53.150 54.000 -0.005 0.000 0.989 89 D CB 1.181 41.992 40.800 0.017 0.000 1.433 89 D HN 0.169 nan 8.370 nan 0.000 0.492 90 I N 1.849 122.372 120.570 -0.079 0.000 2.540 90 I HA 0.369 4.539 4.170 -0.000 0.000 0.280 90 I C -0.891 175.132 176.117 -0.156 0.000 1.083 90 I CA -0.213 60.956 61.300 -0.218 0.000 1.080 90 I CB 0.107 37.821 38.000 -0.477 0.000 1.205 90 I HN 0.734 nan 8.210 nan 0.000 0.459 91 N N 5.277 123.936 118.700 -0.068 0.000 2.862 91 N HA -0.148 4.592 4.740 -0.000 0.000 0.246 91 N C 0.998 176.547 175.510 0.066 0.000 1.111 91 N CA 1.268 54.324 53.050 0.009 0.000 0.688 91 N CB -0.967 37.545 38.487 0.041 0.000 1.018 91 N HN 1.275 nan 8.380 nan 0.000 0.556 92 G N -1.077 107.751 108.800 0.047 0.000 2.304 92 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.252 92 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.252 92 G C 0.081 175.030 174.900 0.082 0.000 1.014 92 G CA 0.582 45.715 45.100 0.055 0.000 0.619 92 G HN 0.564 nan 8.290 nan 0.000 0.525 93 N N 1.021 119.807 118.700 0.143 0.000 2.414 93 N HA 0.466 5.206 4.740 -0.000 0.000 0.256 93 N C 0.022 175.646 175.510 0.191 0.000 1.029 93 N CA -0.283 52.877 53.050 0.183 0.000 0.948 93 N CB 1.368 40.025 38.487 0.284 0.000 1.102 93 N HN 0.434 nan 8.380 nan 0.000 0.496 94 K N 1.845 122.318 120.400 0.121 0.000 2.484 94 K HA 0.337 4.657 4.320 -0.000 0.000 0.280 94 K C -0.818 175.870 176.600 0.148 0.000 1.013 94 K CA 0.156 56.503 56.287 0.100 0.000 1.029 94 K CB 0.187 32.726 32.500 0.065 0.000 0.902 94 K HN 0.667 nan 8.250 nan 0.000 0.481 95 A N 3.856 126.754 122.820 0.130 0.000 2.599 95 A HA 0.504 4.824 4.320 -0.000 0.000 0.294 95 A C -1.585 176.052 177.584 0.088 0.000 1.055 95 A CA -0.904 51.232 52.037 0.166 0.000 0.683 95 A CB 0.653 19.858 19.000 0.341 0.000 1.278 95 A HN 0.716 nan 8.150 nan 0.000 0.412 96 I N -0.274 120.350 120.570 0.091 0.000 2.785 96 I HA 0.869 5.039 4.170 -0.000 0.000 0.302 96 I C -0.716 175.445 176.117 0.073 0.000 1.069 96 I CA -0.878 60.451 61.300 0.048 0.000 1.045 96 I CB 2.032 40.053 38.000 0.036 0.000 1.236 96 I HN 0.894 nan 8.210 nan 0.000 0.429 97 I N 4.519 125.112 120.570 0.038 0.000 2.447 97 I HA 0.597 4.767 4.170 -0.000 0.000 0.287 97 I C -1.374 174.780 176.117 0.061 0.000 1.023 97 I CA -0.550 60.798 61.300 0.081 0.000 1.083 97 I CB 1.344 39.350 38.000 0.009 0.000 1.245 97 I HN 0.947 nan 8.210 nan 0.000 0.434 98 K N 7.351 127.817 120.400 0.111 0.000 2.316 98 K HA 0.625 4.945 4.320 -0.000 0.000 0.251 98 K C -0.864 175.800 176.600 0.107 0.000 0.934 98 K CA -0.818 55.517 56.287 0.080 0.000 0.802 98 K CB 2.274 34.815 32.500 0.068 0.000 1.171 98 K HN 0.509 nan 8.250 nan 0.000 0.426 99 V N 1.956 121.909 119.914 0.066 0.000 2.715 99 V HA 0.140 4.260 4.120 -0.000 0.000 0.299 99 V C 0.758 176.851 176.094 -0.003 0.000 1.054 99 V CA -0.314 62.013 62.300 0.044 0.000 1.077 99 V CB 0.337 32.163 31.823 0.005 0.000 0.972 99 V HN 0.921 nan 8.190 nan 0.000 0.484 100 L N 3.303 124.475 121.223 -0.086 0.000 2.463 100 L HA 0.636 4.976 4.340 -0.000 0.000 0.219 100 L C 1.143 177.740 176.870 -0.453 0.000 1.088 100 L CA 0.794 55.562 54.840 -0.121 0.000 0.849 100 L CB -0.084 41.941 42.059 -0.056 0.000 1.012 100 L HN 1.078 nan 8.230 nan 0.000 0.468 101 G N 0.096 108.505 108.800 -0.651 0.000 2.358 101 G HA2 0.330 4.290 3.960 -0.000 0.000 0.303 101 G HA3 0.330 4.290 3.960 -0.000 0.000 0.303 101 G C -1.490 173.034 174.900 -0.626 0.000 1.537 101 G CA -0.213 44.359 45.100 -0.880 0.000 0.928 101 G HN -0.103 nan 8.290 nan 0.000 0.656 102 V N -1.662 118.075 119.914 -0.295 0.000 2.966 102 V HA 0.995 5.115 4.120 -0.000 0.000 0.317 102 V C 0.273 176.369 176.094 0.002 0.000 1.070 102 V CA -0.001 62.217 62.300 -0.136 0.000 1.008 102 V CB 1.608 33.355 31.823 -0.127 0.000 1.070 102 V HN 2.104 nan 8.190 nan 0.000 0.457 103 S N 0.659 116.401 115.700 0.069 0.000 2.578 103 S HA 0.619 5.089 4.470 -0.000 0.000 0.272 103 S C 0.652 175.355 174.600 0.173 0.000 1.145 103 S CA 0.095 58.385 58.200 0.150 0.000 0.835 103 S CB 1.152 64.484 63.200 0.220 0.000 1.104 103 S HN 1.640 nan 8.310 nan 0.000 0.458 104 G N 1.625 110.519 108.800 0.155 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 0.762 175.823 174.900 0.269 0.000 1.239 104 G CA 1.583 46.781 45.100 0.163 0.000 0.798 104 G HN 1.231 nan 8.290 nan 0.000 0.557 105 T N -2.121 112.547 114.554 0.189 0.000 2.936 105 T HA 0.563 4.913 4.350 -0.000 0.000 0.282 105 T C 1.416 176.102 174.700 -0.024 0.000 1.003 105 T CA -0.753 61.418 62.100 0.119 0.000 1.005 105 T CB 1.850 70.753 68.868 0.057 0.000 1.097 105 T HN 0.015 nan 8.240 nan 0.000 0.532 106 I N 0.348 120.746 120.570 -0.288 0.000 2.286 106 I HA -0.045 4.125 4.170 -0.000 0.000 0.245 106 I C 2.819 178.877 176.117 -0.098 0.000 1.104 106 I CA 0.785 61.887 61.300 -0.329 0.000 1.397 106 I CB -0.327 37.404 38.000 -0.448 0.000 1.072 106 I HN 0.693 nan 8.210 nan 0.000 0.417 107 K N 1.385 121.753 120.400 -0.053 0.000 2.063 107 K HA -0.214 4.106 4.320 -0.000 0.000 0.208 107 K C 2.277 178.889 176.600 0.020 0.000 1.048 107 K CA 1.465 57.752 56.287 0.001 0.000 0.928 107 K CB -0.272 32.232 32.500 0.006 0.000 0.713 107 K HN 0.075 nan 8.250 nan 0.000 0.442 108 R N 1.181 121.698 120.500 0.028 0.000 2.096 108 R HA -0.088 4.252 4.340 -0.000 0.000 0.235 108 R C 2.216 178.569 176.300 0.089 0.000 1.127 108 R CA 0.758 56.888 56.100 0.051 0.000 0.968 108 R CB -0.735 29.605 30.300 0.066 0.000 0.861 108 R HN 0.321 nan 8.270 nan 0.000 0.440 109 L N 0.867 122.157 121.223 0.111 0.000 2.068 109 L HA -0.084 4.256 4.340 -0.000 0.000 0.204 109 L C 1.971 178.943 176.870 0.170 0.000 1.076 109 L CA 1.686 56.651 54.840 0.208 0.000 0.753 109 L CB -0.682 41.455 42.059 0.131 0.000 0.910 109 L HN 0.089 nan 8.230 nan 0.000 0.439 110 K N -0.363 120.064 120.400 0.044 0.000 2.360 110 K HA -0.238 4.082 4.320 -0.000 0.000 0.201 110 K C 2.003 178.637 176.600 0.058 0.000 1.046 110 K CA 0.949 57.243 56.287 0.012 0.000 0.945 110 K CB 0.156 32.696 32.500 0.068 0.000 0.750 110 K HN 0.161 nan 8.250 nan 0.000 0.464 111 R N 1.073 121.599 120.500 0.045 0.000 2.060 111 R HA 0.023 4.363 4.340 -0.000 0.000 0.218 111 R C 1.318 177.568 176.300 -0.082 0.000 1.200 111 R CA 1.758 57.858 56.100 0.000 0.000 0.935 111 R CB -0.186 30.107 30.300 -0.012 0.000 0.814 111 R HN -0.073 nan 8.270 nan 0.000 0.460 112 K N -0.626 119.644 120.400 -0.218 0.000 2.589 112 K HA -0.132 4.187 4.320 -0.000 0.000 0.195 112 K C 0.685 176.716 176.600 -0.949 0.000 1.042 112 K CA 1.313 57.233 56.287 -0.611 0.000 0.940 112 K CB -0.028 31.938 32.500 -0.891 0.000 0.776 112 K HN 0.226 nan 8.250 nan 0.000 0.487 113 F N -2.285 117.672 119.950 0.010 0.000 2.244 113 F HA 0.141 4.668 4.527 -0.000 0.000 0.272 113 F C 1.508 177.367 175.800 0.098 0.000 0.882 113 F CA -0.386 57.635 58.000 0.035 0.000 1.101 113 F CB -0.008 38.988 39.000 -0.007 0.000 1.097 113 F HN -0.226 nan 8.300 nan 0.000 0.762 114 L N 0.357 121.679 121.223 0.165 0.000 2.127 114 L HA -0.050 4.290 4.340 -0.000 0.000 0.203 114 L C 2.579 179.623 176.870 0.290 0.000 1.080 114 L CA 1.261 56.141 54.840 0.066 0.000 0.768 114 L CB -0.904 40.778 42.059 -0.629 0.000 0.924 114 L HN 0.293 nan 8.230 nan 0.000 0.444 115 S N 1.220 117.040 115.700 0.199 0.000 2.434 115 S HA -0.302 4.168 4.470 -0.000 0.000 0.243 115 S C 1.578 176.273 174.600 0.157 0.000 1.045 115 S CA 1.842 60.156 58.200 0.190 0.000 1.019 115 S CB -0.734 62.521 63.200 0.092 0.000 0.811 115 S HN 0.666 nan 8.310 nan 0.000 0.485 116 Q N -0.210 119.657 119.800 0.112 0.000 2.244 116 Q HA 0.612 4.952 4.340 -0.000 0.000 0.239 116 Q C -0.198 175.679 176.000 -0.204 0.000 0.890 116 Q CA -0.222 55.555 55.803 -0.044 0.000 0.964 116 Q CB -0.620 28.047 28.738 -0.118 0.000 1.076 116 Q HN 0.599 nan 8.270 nan 0.000 0.447 117 F N -1.795 118.223 119.950 0.112 0.000 3.084 117 F HA 0.615 5.142 4.527 -0.000 0.000 0.336 117 F C 1.206 177.114 175.800 0.179 0.000 1.230 117 F CA -1.418 56.671 58.000 0.148 0.000 0.993 117 F CB 0.679 39.811 39.000 0.221 0.000 1.496 117 F HN -0.073 nan 8.300 nan 0.000 0.522 118 G N 0.118 109.164 108.800 0.409 0.000 3.392 118 G HA2 0.213 4.173 3.960 -0.000 0.000 0.247 118 G HA3 0.213 4.173 3.960 -0.000 0.000 0.247 118 G C -1.417 173.507 174.900 0.039 0.000 1.161 118 G CA 0.053 45.237 45.100 0.141 0.000 1.739 118 G HN 0.263 nan 8.290 nan 0.000 0.619 119 W N -0.029 121.308 121.300 0.061 0.000 2.706 119 W HA 0.795 5.455 4.660 -0.000 0.000 0.346 119 W C 0.411 176.944 176.519 0.023 0.000 1.071 119 W CA -0.871 56.491 57.345 0.028 0.000 1.206 119 W CB 1.688 31.169 29.460 0.034 0.000 1.413 119 W HN 0.226 nan 8.180 nan 0.000 0.542 120 R N 0.000 120.646 120.500 0.243 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 0.143 0.000 0.921 120 R CB 0.000 30.341 30.300 0.068 0.000 0.687 120 R HN 0.000 nan 8.270 nan 0.000 0.535