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 1scf_1_D DATA FIRST_RESID 11 DATA SEQUENCE NVKDVTKLVA NLPKDYXITL KYVPGXDVLP SHCWISEXVV QLSDSLTDLL DATA SEQUENCE DKFSNISEGL SNYSIIDKLV NIVDDLVECV XXXXXXXXXX XXXSPEPRLF DATA SEQUENCE TPEEFFRIFN RSIDAFK 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 11 N HA 0.000 nan 4.740 nan 0.000 0.220 11 N C 0.000 175.571 175.510 0.102 0.000 1.280 11 N CA 0.000 53.137 53.050 0.145 0.000 0.885 11 N CB 0.000 38.629 38.487 0.237 0.000 1.341 12 V N 2.320 122.297 119.914 0.106 0.000 2.233 12 V HA -0.245 3.875 4.120 -0.000 0.000 0.256 12 V C 3.339 179.451 176.094 0.030 0.000 1.069 12 V CA 4.541 66.886 62.300 0.075 0.000 1.054 12 V CB -1.397 30.464 31.823 0.063 0.000 0.664 12 V HN 1.181 nan 8.190 nan 0.000 0.453 13 K N -0.756 119.655 120.400 0.018 0.000 2.052 13 K HA -0.353 3.967 4.320 -0.000 0.000 0.215 13 K C 1.815 178.400 176.600 -0.025 0.000 1.053 13 K CA 2.506 58.792 56.287 -0.001 0.000 0.934 13 K CB -1.184 31.316 32.500 0.000 0.000 0.717 13 K HN 0.650 nan 8.250 nan 0.000 0.450 14 D N -0.361 120.018 120.400 -0.035 0.000 2.234 14 D HA 0.010 4.650 4.640 -0.000 0.000 0.205 14 D C 1.896 178.112 176.300 -0.141 0.000 0.962 14 D CA 0.822 54.775 54.000 -0.079 0.000 0.855 14 D CB 0.049 40.806 40.800 -0.073 0.000 0.951 14 D HN 0.193 nan 8.370 nan 0.000 0.500 15 V N 0.441 120.281 119.914 -0.123 0.000 2.343 15 V HA -0.223 3.897 4.120 -0.000 0.000 0.247 15 V C 2.418 178.383 176.094 -0.216 0.000 1.051 15 V CA 1.762 63.926 62.300 -0.227 0.000 1.036 15 V CB -0.520 31.280 31.823 -0.037 0.000 0.654 15 V HN 0.219 nan 8.190 nan 0.000 0.451 16 T N -1.121 113.377 114.554 -0.093 0.000 2.915 16 T HA -0.183 4.167 4.350 -0.000 0.000 0.269 16 T C 1.953 176.607 174.700 -0.077 0.000 1.071 16 T CA 1.494 63.559 62.100 -0.057 0.000 1.132 16 T CB -0.096 68.763 68.868 -0.015 0.000 0.878 16 T HN 0.418 nan 8.240 nan 0.000 0.479 17 K N 0.165 120.505 120.400 -0.101 0.000 2.137 17 K HA 0.064 4.384 4.320 -0.000 0.000 0.202 17 K C 2.172 178.690 176.600 -0.137 0.000 1.052 17 K CA 0.484 56.714 56.287 -0.096 0.000 0.961 17 K CB -0.153 32.293 32.500 -0.090 0.000 0.741 17 K HN 0.151 nan 8.250 nan 0.000 0.452 18 L N 1.184 122.275 121.223 -0.220 0.000 2.017 18 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 18 L C 2.013 178.747 176.870 -0.227 0.000 1.073 18 L CA 1.470 56.133 54.840 -0.294 0.000 0.745 18 L CB -0.499 41.264 42.059 -0.493 0.000 0.894 18 L HN -0.052 nan 8.230 nan 0.000 0.432 19 V N 0.199 119.991 119.914 -0.203 0.000 2.282 19 V HA -0.378 3.741 4.120 -0.000 0.000 0.249 19 V C 2.778 178.876 176.094 0.007 0.000 1.057 19 V CA 1.869 64.154 62.300 -0.025 0.000 1.032 19 V CB -1.521 30.322 31.823 0.033 0.000 0.645 19 V HN 0.631 nan 8.190 nan 0.000 0.447 20 A N -0.301 122.506 122.820 -0.023 0.000 2.019 20 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 20 A C 1.945 179.522 177.584 -0.011 0.000 1.164 20 A CA 2.224 54.255 52.037 -0.009 0.000 0.644 20 A CB -0.597 18.390 19.000 -0.021 0.000 0.805 20 A HN 0.584 nan 8.150 nan 0.000 0.449 21 N N -1.177 117.500 118.700 -0.038 0.000 2.236 21 N HA 0.258 4.998 4.740 -0.000 0.000 0.196 21 N C -0.292 175.209 175.510 -0.015 0.000 1.114 21 N CA 0.041 53.068 53.050 -0.040 0.000 0.859 21 N CB -0.001 38.435 38.487 -0.086 0.000 0.982 21 N HN 0.395 nan 8.380 nan 0.000 0.493 22 L N 0.997 122.233 121.223 0.022 0.000 2.334 22 L HA 0.532 4.872 4.340 -0.000 0.000 0.275 22 L C -2.072 174.866 176.870 0.113 0.000 1.036 22 L CA -2.086 52.811 54.840 0.095 0.000 0.807 22 L CB 1.294 43.463 42.059 0.184 0.000 1.231 22 L HN -0.083 nan 8.230 nan 0.000 0.438 23 P HA 0.069 nan 4.420 nan 0.000 0.265 23 P C -0.138 177.257 177.300 0.158 0.000 1.193 23 P CA -0.121 63.048 63.100 0.116 0.000 0.765 23 P CB 0.595 32.360 31.700 0.109 0.000 0.823 24 K N 1.648 122.117 120.400 0.115 0.000 2.209 24 K HA -0.139 4.180 4.320 -0.000 0.000 0.204 24 K C 1.022 177.688 176.600 0.110 0.000 1.048 24 K CA 1.541 57.893 56.287 0.109 0.000 0.940 24 K CB -0.166 32.380 32.500 0.077 0.000 0.729 24 K HN 0.613 nan 8.250 nan 0.000 0.451 25 D N -0.831 119.635 120.400 0.110 0.000 2.342 25 D HA -0.084 4.556 4.640 -0.000 0.000 0.221 25 D C 0.208 176.592 176.300 0.141 0.000 1.101 25 D CA -0.313 53.744 54.000 0.095 0.000 0.837 25 D CB -0.303 40.538 40.800 0.070 0.000 0.938 25 D HN 0.036 nan 8.370 nan 0.000 0.508 29 T N 5.956 120.470 114.554 -0.067 0.000 2.780 29 T HA 0.597 4.947 4.350 -0.000 0.000 0.294 29 T C -0.622 174.188 174.700 0.184 0.000 0.949 29 T CA -0.181 61.949 62.100 0.050 0.000 1.074 29 T CB 1.082 69.956 68.868 0.010 0.000 0.910 29 T HN 0.308 nan 8.240 nan 0.000 0.501 30 L N 3.289 124.717 121.223 0.341 0.000 2.436 30 L HA 0.466 4.806 4.340 -0.000 0.000 0.268 30 L C -0.743 176.322 176.870 0.325 0.000 0.974 30 L CA -0.671 54.401 54.840 0.387 0.000 0.826 30 L CB 1.675 44.037 42.059 0.505 0.000 1.291 30 L HN 0.451 nan 8.230 nan 0.000 0.406 31 K N 5.181 125.714 120.400 0.222 0.000 2.262 31 K HA 0.169 4.489 4.320 -0.000 0.000 0.288 31 K C -1.292 175.425 176.600 0.194 0.000 1.090 31 K CA -0.210 56.187 56.287 0.183 0.000 0.918 31 K CB 0.328 32.898 32.500 0.116 0.000 1.139 31 K HN 0.538 nan 8.250 nan 0.000 0.462 32 Y N 2.266 122.634 120.300 0.114 0.000 2.308 32 Y HA 0.154 4.704 4.550 0.000 0.000 0.329 32 Y C -0.200 175.713 175.900 0.022 0.000 1.111 32 Y CA -0.800 57.346 58.100 0.077 0.000 1.179 32 Y CB 0.965 39.543 38.460 0.197 0.000 1.201 32 Y HN 0.190 nan 8.280 nan 0.000 0.483 33 V N 9.332 128.900 119.914 -0.577 0.000 2.372 33 V HA 0.203 4.323 4.120 -0.000 0.000 0.261 33 V C -2.029 173.669 176.094 -0.661 0.000 1.055 33 V CA -1.709 60.326 62.300 -0.442 0.000 0.930 33 V CB 0.012 31.662 31.823 -0.288 0.000 1.031 33 V HN 0.739 nan 8.190 nan 0.000 0.479 34 P HA 0.344 nan 4.420 nan 0.000 0.266 34 P C 0.554 177.754 177.300 -0.166 0.000 1.195 34 P CA 1.277 64.318 63.100 -0.099 0.000 0.768 34 P CB 0.441 32.155 31.700 0.022 0.000 0.838 38 V N 0.145 120.022 119.914 -0.062 0.000 2.725 38 V HA 0.361 4.481 4.120 -0.000 0.000 0.247 38 V C 1.161 177.270 176.094 0.025 0.000 1.058 38 V CA 0.184 62.477 62.300 -0.011 0.000 1.080 38 V CB -0.595 31.223 31.823 -0.008 0.000 0.713 38 V HN 0.168 nan 8.190 nan 0.000 0.465 39 L N 1.994 123.241 121.223 0.041 0.000 2.439 39 L HA 0.417 4.757 4.340 -0.000 0.000 0.261 39 L C -1.949 175.035 176.870 0.189 0.000 1.153 39 L CA -1.812 53.085 54.840 0.095 0.000 0.808 39 L CB 0.349 42.466 42.059 0.096 0.000 1.126 39 L HN 0.135 nan 8.230 nan 0.000 0.460 40 P HA 0.131 nan 4.420 nan 0.000 0.275 40 P C 0.207 177.302 177.300 -0.342 0.000 1.228 40 P CA -0.341 62.721 63.100 -0.062 0.000 0.786 40 P CB 1.246 32.921 31.700 -0.041 0.000 0.927 41 S N 1.591 117.015 115.700 -0.460 0.000 2.393 41 S HA -0.261 4.209 4.470 -0.000 0.000 0.234 41 S C 1.769 175.808 174.600 -0.935 0.000 1.064 41 S CA 1.913 59.481 58.200 -1.053 0.000 1.088 41 S CB -1.365 61.404 63.200 -0.718 0.000 0.939 41 S HN 0.740 nan 8.310 nan 0.000 0.448 42 H N -0.506 118.290 119.070 -0.457 0.000 2.518 42 H HA 0.007 4.563 4.556 -0.000 0.000 0.292 42 H C 1.705 176.885 175.328 -0.246 0.000 1.068 42 H CA 1.340 57.192 56.048 -0.326 0.000 1.275 42 H CB -0.909 28.733 29.762 -0.200 0.000 1.375 42 H HN 0.435 nan 8.280 nan 0.000 0.563 43 C N 0.658 119.543 119.300 -0.692 0.000 2.594 43 C HA 0.048 4.508 4.460 -0.000 0.000 0.265 43 C C 2.037 176.981 174.990 -0.075 0.000 1.351 43 C CA 0.278 59.115 59.018 -0.302 0.000 1.744 43 C CB -0.967 26.626 27.740 -0.244 0.000 1.890 43 C HN 0.943 nan 8.230 nan 0.000 0.551 44 W N -2.511 118.655 121.300 -0.224 0.000 2.926 44 W HA 0.333 4.993 4.660 0.000 0.000 0.221 44 W C 1.363 177.766 176.519 -0.194 0.000 1.030 44 W CA -0.019 57.207 57.345 -0.198 0.000 1.330 44 W CB -1.152 28.174 29.460 -0.224 0.000 0.787 44 W HN 0.058 nan 8.180 nan 0.000 0.736 45 I N 3.553 123.762 120.570 -0.601 0.000 2.361 45 I HA -0.243 3.927 4.170 -0.000 0.000 0.251 45 I C 2.688 178.657 176.117 -0.248 0.000 1.133 45 I CA 2.660 63.596 61.300 -0.606 0.000 1.413 45 I CB -0.354 36.977 38.000 -1.116 0.000 1.073 45 I HN 0.084 nan 8.210 nan 0.000 0.424 46 S N -0.813 114.790 115.700 -0.162 0.000 2.414 46 S HA -0.075 4.395 4.470 -0.000 0.000 0.227 46 S C 1.297 175.920 174.600 0.039 0.000 1.022 46 S CA 0.166 58.356 58.200 -0.018 0.000 0.958 46 S CB -0.383 62.814 63.200 -0.005 0.000 0.797 46 S HN 0.517 nan 8.310 nan 0.000 0.493 50 V N 1.013 120.995 119.914 0.113 0.000 2.343 50 V HA -0.167 3.953 4.120 -0.000 0.000 0.247 50 V C 2.867 179.021 176.094 0.100 0.000 1.051 50 V CA 2.857 65.214 62.300 0.096 0.000 1.036 50 V CB -0.593 31.276 31.823 0.077 0.000 0.654 50 V HN 0.565 nan 8.190 nan 0.000 0.451 51 Q N -0.498 119.361 119.800 0.099 0.000 2.167 51 Q HA -0.068 4.272 4.340 -0.000 0.000 0.202 51 Q C 2.228 178.317 176.000 0.147 0.000 0.970 51 Q CA 1.397 57.266 55.803 0.110 0.000 0.855 51 Q CB -0.344 28.451 28.738 0.095 0.000 0.911 51 Q HN 0.555 nan 8.270 nan 0.000 0.438 52 L N -0.119 121.192 121.223 0.147 0.000 2.072 52 L HA -0.123 4.216 4.340 -0.000 0.000 0.205 52 L C 2.583 179.595 176.870 0.237 0.000 1.079 52 L CA 1.082 56.045 54.840 0.205 0.000 0.752 52 L CB -0.544 41.627 42.059 0.187 0.000 0.906 52 L HN 0.154 nan 8.230 nan 0.000 0.436 53 S N -0.457 115.352 115.700 0.182 0.000 2.370 53 S HA -0.279 4.191 4.470 -0.000 0.000 0.226 53 S C 1.846 176.525 174.600 0.132 0.000 1.033 53 S CA 1.820 60.111 58.200 0.153 0.000 1.011 53 S CB -0.326 62.944 63.200 0.117 0.000 0.852 53 S HN 0.449 nan 8.310 nan 0.000 0.457 54 D N -0.089 120.386 120.400 0.124 0.000 2.084 54 D HA -0.073 4.567 4.640 -0.000 0.000 0.194 54 D C 2.013 178.376 176.300 0.104 0.000 0.990 54 D CA 1.443 55.505 54.000 0.103 0.000 0.826 54 D CB -0.156 40.703 40.800 0.098 0.000 0.971 54 D HN 0.432 nan 8.370 nan 0.000 0.453 55 S N 0.214 116.000 115.700 0.143 0.000 2.368 55 S HA -0.060 4.410 4.470 -0.000 0.000 0.224 55 S C 2.182 176.810 174.600 0.046 0.000 1.029 55 S CA 0.399 58.667 58.200 0.112 0.000 0.988 55 S CB -0.119 63.230 63.200 0.247 0.000 0.838 55 S HN 0.283 nan 8.310 nan 0.000 0.462 56 L N 0.908 122.205 121.223 0.124 0.000 2.141 56 L HA -0.079 4.261 4.340 -0.000 0.000 0.209 56 L C 2.533 179.439 176.870 0.061 0.000 1.094 56 L CA 1.015 55.904 54.840 0.082 0.000 0.763 56 L CB -0.724 41.419 42.059 0.140 0.000 0.908 56 L HN 0.298 nan 8.230 nan 0.000 0.437 57 T N -1.115 113.482 114.554 0.071 0.000 2.857 57 T HA -0.128 4.222 4.350 -0.000 0.000 0.266 57 T C 1.329 176.064 174.700 0.059 0.000 1.048 57 T CA 1.170 63.306 62.100 0.059 0.000 1.139 57 T CB -0.133 68.773 68.868 0.064 0.000 0.874 57 T HN 0.309 nan 8.240 nan 0.000 0.455 58 D N 1.087 121.520 120.400 0.055 0.000 2.144 58 D HA -0.009 4.631 4.640 -0.000 0.000 0.200 58 D C 1.983 178.318 176.300 0.059 0.000 0.978 58 D CA 0.432 54.461 54.000 0.049 0.000 0.833 58 D CB -0.408 40.414 40.800 0.036 0.000 0.961 58 D HN 0.192 nan 8.370 nan 0.000 0.470 59 L N 0.653 121.912 121.223 0.061 0.000 2.046 59 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 59 L C 2.103 179.103 176.870 0.217 0.000 1.077 59 L CA 1.085 56.005 54.840 0.132 0.000 0.747 59 L CB -0.668 41.444 42.059 0.089 0.000 0.896 59 L HN -0.020 nan 8.230 nan 0.000 0.432 60 L N -0.212 121.099 121.223 0.147 0.000 2.129 60 L HA -0.266 4.073 4.340 -0.000 0.000 0.212 60 L C 1.966 178.966 176.870 0.216 0.000 1.087 60 L CA 2.234 57.152 54.840 0.129 0.000 0.757 60 L CB -0.760 41.286 42.059 -0.022 0.000 0.896 60 L HN 0.514 nan 8.230 nan 0.000 0.434 61 D N -1.540 118.944 120.400 0.141 0.000 2.347 61 D HA -0.121 4.519 4.640 -0.000 0.000 0.215 61 D C 1.589 177.904 176.300 0.025 0.000 0.976 61 D CA 0.548 54.614 54.000 0.110 0.000 0.884 61 D CB 0.144 40.986 40.800 0.069 0.000 0.915 61 D HN 0.151 nan 8.370 nan 0.000 0.526 62 K N -0.420 119.936 120.400 -0.074 0.000 2.426 62 K HA 0.108 4.428 4.320 -0.000 0.000 0.193 62 K C -0.353 175.847 176.600 -0.666 0.000 1.028 62 K CA 0.144 56.214 56.287 -0.361 0.000 1.047 62 K CB 0.267 32.467 32.500 -0.500 0.000 0.821 62 K HN 0.186 nan 8.250 nan 0.000 0.513 63 F N -0.023 119.982 119.950 0.092 0.000 2.598 63 F HA 0.332 4.858 4.527 -0.000 0.000 0.327 63 F C 0.672 176.578 175.800 0.177 0.000 1.057 63 F CA -1.017 57.056 58.000 0.122 0.000 0.957 63 F CB 1.635 40.731 39.000 0.159 0.000 1.278 63 F HN -0.234 nan 8.300 nan 0.000 0.484 64 S N 0.638 116.511 115.700 0.288 0.000 2.632 64 S HA 0.526 4.996 4.470 -0.000 0.000 0.289 64 S C -1.068 173.521 174.600 -0.017 0.000 1.115 64 S CA -1.139 57.085 58.200 0.041 0.000 0.889 64 S CB 1.505 64.693 63.200 -0.021 0.000 1.116 64 S HN 0.534 nan 8.310 nan 0.000 0.486 65 N N 1.000 119.550 118.700 -0.250 0.000 2.416 65 N HA 0.327 5.067 4.740 -0.000 0.000 0.246 65 N C -0.040 175.439 175.510 -0.052 0.000 1.260 65 N CA 0.350 53.305 53.050 -0.158 0.000 0.897 65 N CB 0.329 38.680 38.487 -0.227 0.000 1.110 65 N HN 0.790 nan 8.380 nan 0.000 0.439 66 I N -2.645 117.916 120.570 -0.015 0.000 2.957 66 I HA 0.346 4.516 4.170 -0.000 0.000 0.310 66 I C 1.369 177.480 176.117 -0.010 0.000 1.063 66 I CA -0.851 60.445 61.300 -0.006 0.000 1.033 66 I CB 1.849 39.855 38.000 0.010 0.000 1.230 66 I HN 0.400 nan 8.210 nan 0.000 0.447 67 S N 0.372 116.066 115.700 -0.009 0.000 2.399 67 S HA -0.079 4.391 4.470 -0.000 0.000 0.231 67 S C 0.576 175.174 174.600 -0.005 0.000 1.022 67 S CA 1.106 59.300 58.200 -0.009 0.000 0.983 67 S CB -0.584 62.611 63.200 -0.008 0.000 0.803 67 S HN 0.936 nan 8.310 nan 0.000 0.480 68 E N -0.185 120.013 120.200 -0.002 0.000 2.401 68 E HA 0.471 4.821 4.350 -0.000 0.000 0.283 68 E C -0.261 176.338 176.600 -0.001 0.000 1.053 68 E CA -0.049 56.350 56.400 -0.001 0.000 0.842 68 E CB 0.795 30.494 29.700 -0.002 0.000 1.222 68 E HN 0.839 nan 8.360 nan 0.000 0.429 69 G N 1.441 110.240 108.800 -0.002 0.000 2.342 69 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.220 69 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.220 69 G C -1.194 173.700 174.900 -0.010 0.000 1.243 69 G CA -0.515 44.581 45.100 -0.006 0.000 1.083 69 G HN 0.694 nan 8.290 nan 0.000 0.500 70 L N 1.180 122.393 121.223 -0.017 0.000 2.477 70 L HA 0.539 4.879 4.340 -0.000 0.000 0.272 70 L C 0.453 177.303 176.870 -0.033 0.000 1.157 70 L CA 0.417 55.239 54.840 -0.030 0.000 0.889 70 L CB 0.811 42.848 42.059 -0.036 0.000 1.158 70 L HN 0.816 nan 8.230 nan 0.000 0.473 71 S N 3.749 119.424 115.700 -0.042 0.000 2.647 71 S HA 0.312 4.782 4.470 -0.000 0.000 0.300 71 S C 0.574 175.109 174.600 -0.109 0.000 1.129 71 S CA -0.877 57.302 58.200 -0.034 0.000 1.029 71 S CB 1.169 64.387 63.200 0.029 0.000 1.007 71 S HN 0.744 nan 8.310 nan 0.000 0.484 72 N N 2.861 121.429 118.700 -0.222 0.000 2.166 72 N HA -0.081 4.659 4.740 -0.000 0.000 0.186 72 N C 1.238 176.492 175.510 -0.427 0.000 1.019 72 N CA 1.352 54.108 53.050 -0.490 0.000 0.856 72 N CB -0.647 37.234 38.487 -1.010 0.000 0.993 72 N HN 0.783 nan 8.380 nan 0.000 0.426 73 Y N 1.875 122.023 120.300 -0.254 0.000 2.053 73 Y HA -0.272 4.278 4.550 -0.000 0.000 0.277 73 Y C 2.412 178.274 175.900 -0.064 0.000 1.159 73 Y CA 2.071 60.134 58.100 -0.063 0.000 1.125 73 Y CB -0.471 38.014 38.460 0.042 0.000 0.969 73 Y HN 0.014 nan 8.280 nan 0.000 0.492 74 S N 0.407 116.135 115.700 0.046 0.000 2.382 74 S HA -0.194 4.276 4.470 -0.000 0.000 0.228 74 S C 2.020 176.561 174.600 -0.099 0.000 1.027 74 S CA 1.644 59.846 58.200 0.004 0.000 0.991 74 S CB -0.514 62.709 63.200 0.038 0.000 0.823 74 S HN 0.484 nan 8.310 nan 0.000 0.469 75 I N 1.085 121.569 120.570 -0.144 0.000 2.202 75 I HA -0.143 4.027 4.170 -0.000 0.000 0.242 75 I C 2.030 178.033 176.117 -0.190 0.000 1.091 75 I CA 1.250 62.451 61.300 -0.165 0.000 1.368 75 I CB -0.382 37.493 38.000 -0.207 0.000 1.058 75 I HN 0.242 nan 8.210 nan 0.000 0.410 76 I N 0.578 121.001 120.570 -0.246 0.000 2.353 76 I HA -0.264 3.905 4.170 -0.000 0.000 0.248 76 I C 2.225 178.234 176.117 -0.180 0.000 1.119 76 I CA 1.281 62.462 61.300 -0.199 0.000 1.417 76 I CB -0.412 37.472 38.000 -0.194 0.000 1.078 76 I HN 0.223 nan 8.210 nan 0.000 0.421 77 D N 1.416 121.651 120.400 -0.277 0.000 2.123 77 D HA -0.199 4.440 4.640 -0.000 0.000 0.196 77 D C 2.122 178.372 176.300 -0.083 0.000 0.992 77 D CA 1.490 55.358 54.000 -0.220 0.000 0.833 77 D CB 0.070 40.687 40.800 -0.305 0.000 0.954 77 D HN 0.168 nan 8.370 nan 0.000 0.455 78 K N -0.314 120.048 120.400 -0.065 0.000 2.148 78 K HA -0.047 4.273 4.320 -0.000 0.000 0.204 78 K C 2.259 178.869 176.600 0.017 0.000 1.050 78 K CA 0.559 56.837 56.287 -0.015 0.000 0.942 78 K CB -0.024 32.469 32.500 -0.011 0.000 0.724 78 K HN 0.295 nan 8.250 nan 0.000 0.446 79 L N 0.518 121.744 121.223 0.004 0.000 2.109 79 L HA -0.124 4.216 4.340 -0.000 0.000 0.207 79 L C 2.358 179.296 176.870 0.113 0.000 1.086 79 L CA 0.625 55.510 54.840 0.075 0.000 0.760 79 L CB -0.486 41.532 42.059 -0.069 0.000 0.910 79 L HN -0.057 nan 8.230 nan 0.000 0.437 80 V N 0.399 120.344 119.914 0.052 0.000 2.295 80 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 80 V C 2.224 178.360 176.094 0.069 0.000 1.049 80 V CA 1.733 64.075 62.300 0.068 0.000 1.024 80 V CB -0.602 31.234 31.823 0.022 0.000 0.648 80 V HN 0.507 nan 8.190 nan 0.000 0.447 81 N N 0.147 118.875 118.700 0.046 0.000 2.223 81 N HA -0.074 4.666 4.740 -0.000 0.000 0.185 81 N C 1.733 177.269 175.510 0.044 0.000 1.016 81 N CA 1.435 54.508 53.050 0.039 0.000 0.863 81 N CB -0.263 38.239 38.487 0.027 0.000 0.983 81 N HN 0.462 nan 8.380 nan 0.000 0.429 82 I N 0.456 121.068 120.570 0.070 0.000 2.252 82 I HA -0.183 3.987 4.170 -0.000 0.000 0.245 82 I C 1.911 178.061 176.117 0.054 0.000 1.102 82 I CA 0.795 62.134 61.300 0.065 0.000 1.385 82 I CB -0.200 37.867 38.000 0.111 0.000 1.064 82 I HN -0.106 nan 8.210 nan 0.000 0.414 83 V N 0.235 120.223 119.914 0.123 0.000 2.809 83 V HA -0.196 3.924 4.120 -0.000 0.000 0.256 83 V C 1.901 178.030 176.094 0.057 0.000 1.080 83 V CA 1.473 63.841 62.300 0.114 0.000 1.102 83 V CB -0.673 31.282 31.823 0.221 0.000 0.705 83 V HN 0.349 nan 8.190 nan 0.000 0.475 84 D N 0.384 120.814 120.400 0.049 0.000 2.097 84 D HA -0.130 4.510 4.640 -0.000 0.000 0.197 84 D C 1.919 178.215 176.300 -0.007 0.000 0.984 84 D CA 1.246 55.264 54.000 0.028 0.000 0.826 84 D CB -0.224 40.595 40.800 0.032 0.000 0.973 84 D HN 0.364 nan 8.370 nan 0.000 0.460 85 D N 0.408 120.793 120.400 -0.026 0.000 2.103 85 D HA -0.140 4.500 4.640 -0.000 0.000 0.190 85 D C 2.320 178.542 176.300 -0.129 0.000 0.997 85 D CA 0.655 54.615 54.000 -0.066 0.000 0.833 85 D CB -0.497 40.261 40.800 -0.070 0.000 0.961 85 D HN 0.241 nan 8.370 nan 0.000 0.447 86 L N 0.440 121.543 121.223 -0.201 0.000 2.131 86 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 86 L C 2.518 179.274 176.870 -0.190 0.000 1.092 86 L CA 0.433 55.032 54.840 -0.401 0.000 0.759 86 L CB -0.375 41.345 42.059 -0.564 0.000 0.903 86 L HN -0.052 nan 8.230 nan 0.000 0.435 87 V N -0.156 119.729 119.914 -0.048 0.000 2.427 87 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 87 V C 2.259 178.359 176.094 0.010 0.000 1.051 87 V CA 1.647 63.962 62.300 0.024 0.000 1.048 87 V CB -0.334 31.516 31.823 0.046 0.000 0.666 87 V HN 0.434 nan 8.190 nan 0.000 0.456 88 E N -1.352 118.838 120.200 -0.017 0.000 2.285 88 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 88 E C 2.156 178.744 176.600 -0.021 0.000 0.997 88 E CA 1.047 57.440 56.400 -0.012 0.000 0.845 88 E CB -0.206 29.485 29.700 -0.015 0.000 0.782 88 E HN 0.636 nan 8.360 nan 0.000 0.491 89 C N 0.689 119.956 119.300 -0.055 0.000 2.440 89 C HA 0.055 4.515 4.460 -0.000 0.000 0.278 89 C C 1.538 176.537 174.990 0.016 0.000 1.295 89 C CA 0.479 59.466 59.018 -0.053 0.000 1.738 89 C CB -1.038 26.609 27.740 -0.155 0.000 1.987 89 C HN 0.268 nan 8.230 nan 0.000 0.492 105 P HA 0.754 nan 4.420 nan 0.000 0.298 105 P C -1.117 176.218 177.300 0.059 0.000 1.334 105 P CA -0.316 62.810 63.100 0.043 0.000 0.942 105 P CB 1.389 33.109 31.700 0.035 0.000 1.162 106 E N 2.089 122.330 120.200 0.068 0.000 2.277 106 E HA 0.446 4.796 4.350 -0.000 0.000 0.274 106 E C -2.571 174.075 176.600 0.077 0.000 1.022 106 E CA -2.082 54.354 56.400 0.059 0.000 0.853 106 E CB -0.576 29.150 29.700 0.044 0.000 1.086 106 E HN 0.397 nan 8.360 nan 0.000 0.397 107 P HA 0.208 nan 4.420 nan 0.000 0.264 107 P C -0.537 176.767 177.300 0.006 0.000 1.193 107 P CA 0.389 63.517 63.100 0.047 0.000 0.763 107 P CB 0.413 32.126 31.700 0.021 0.000 0.810 108 R N 2.855 123.355 120.500 -0.000 0.000 2.771 108 R HA 0.567 4.907 4.340 -0.000 0.000 0.274 108 R C -1.251 174.852 176.300 -0.329 0.000 0.987 108 R CA -0.797 55.188 56.100 -0.192 0.000 0.908 108 R CB 1.222 31.394 30.300 -0.213 0.000 1.213 108 R HN 0.348 nan 8.270 nan 0.000 0.468 109 L N 4.060 124.987 121.223 -0.494 0.000 2.282 109 L HA 0.541 4.881 4.340 -0.000 0.000 0.288 109 L C -1.036 175.441 176.870 -0.655 0.000 1.033 109 L CA -0.557 54.038 54.840 -0.410 0.000 0.807 109 L CB 1.006 42.915 42.059 -0.250 0.000 1.209 109 L HN 0.486 nan 8.230 nan 0.000 0.423 110 F N -0.085 119.834 119.950 -0.052 0.000 2.532 110 F HA 0.438 4.965 4.527 -0.000 0.000 0.321 110 F C 0.877 176.658 175.800 -0.033 0.000 1.089 110 F CA -0.786 57.201 58.000 -0.022 0.000 0.926 110 F CB 2.112 41.149 39.000 0.061 0.000 1.168 110 F HN 0.452 nan 8.300 nan 0.000 0.459 111 T N -0.568 114.096 114.554 0.184 0.000 2.766 111 T HA 0.186 4.536 4.350 -0.000 0.000 0.295 111 T C -2.084 172.738 174.700 0.204 0.000 1.024 111 T CA -1.342 60.841 62.100 0.139 0.000 1.018 111 T CB 0.997 69.937 68.868 0.120 0.000 1.002 111 T HN 0.287 nan 8.240 nan 0.000 0.532 112 P HA -0.180 nan 4.420 nan 0.000 0.214 112 P C 1.661 179.210 177.300 0.415 0.000 1.163 112 P CA 1.714 65.028 63.100 0.358 0.000 0.889 112 P CB -0.084 31.828 31.700 0.354 0.000 0.790 113 E N 0.224 120.594 120.200 0.283 0.000 2.118 113 E HA -0.248 4.102 4.350 -0.000 0.000 0.195 113 E C 1.715 178.434 176.600 0.198 0.000 0.992 113 E CA 1.341 57.884 56.400 0.237 0.000 0.804 113 E CB -0.934 28.859 29.700 0.155 0.000 0.741 113 E HN 0.335 nan 8.360 nan 0.000 0.458 114 E N 0.240 120.545 120.200 0.175 0.000 2.046 114 E HA -0.125 4.225 4.350 -0.000 0.000 0.190 114 E C 1.823 178.406 176.600 -0.029 0.000 0.982 114 E CA 1.109 57.575 56.400 0.110 0.000 0.800 114 E CB -0.288 29.549 29.700 0.227 0.000 0.756 114 E HN 0.289 nan 8.360 nan 0.000 0.449 115 F N 0.525 120.378 119.950 -0.162 0.000 2.095 115 F HA -0.208 4.319 4.527 -0.000 0.000 0.298 115 F C 1.672 177.235 175.800 -0.395 0.000 1.104 115 F CA 1.432 59.180 58.000 -0.419 0.000 1.232 115 F CB -0.081 38.657 39.000 -0.436 0.000 0.987 115 F HN -0.076 nan 8.300 nan 0.000 0.475 116 F N 0.143 120.221 119.950 0.214 0.000 2.558 116 F HA 0.075 4.602 4.527 -0.000 0.000 0.298 116 F C 2.491 178.357 175.800 0.109 0.000 1.119 116 F CA 0.814 58.920 58.000 0.177 0.000 1.451 116 F CB -0.701 38.415 39.000 0.194 0.000 1.091 116 F HN -0.115 nan 8.300 nan 0.000 0.563 117 R N 0.694 121.279 120.500 0.141 0.000 2.092 117 R HA -0.111 4.229 4.340 -0.000 0.000 0.231 117 R C 2.085 178.366 176.300 -0.031 0.000 1.119 117 R CA 1.335 57.476 56.100 0.068 0.000 0.970 117 R CB -0.318 30.004 30.300 0.037 0.000 0.864 117 R HN 0.276 nan 8.270 nan 0.000 0.440 118 I N 0.078 120.544 120.570 -0.174 0.000 2.202 118 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 118 I C 2.124 178.109 176.117 -0.220 0.000 1.091 118 I CA 0.978 62.122 61.300 -0.260 0.000 1.368 118 I CB -0.404 37.322 38.000 -0.458 0.000 1.058 118 I HN 0.142 nan 8.210 nan 0.000 0.410 119 F N 2.488 122.180 119.950 -0.430 0.000 2.063 119 F HA -0.345 4.182 4.527 -0.000 0.000 0.298 119 F C 2.391 178.170 175.800 -0.035 0.000 1.109 119 F CA 2.011 59.863 58.000 -0.248 0.000 1.212 119 F CB -0.495 38.380 39.000 -0.207 0.000 0.973 119 F HN 0.087 nan 8.300 nan 0.000 0.480 120 N N 0.340 119.039 118.700 -0.002 0.000 2.120 120 N HA -0.206 4.534 4.740 -0.000 0.000 0.188 120 N C 1.998 177.453 175.510 -0.091 0.000 1.024 120 N CA 1.473 54.490 53.050 -0.055 0.000 0.852 120 N CB -0.534 38.021 38.487 0.113 0.000 1.003 120 N HN 0.271 nan 8.380 nan 0.000 0.424 121 R N 1.023 121.494 120.500 -0.050 0.000 2.081 121 R HA 0.071 4.411 4.340 -0.000 0.000 0.235 121 R C 2.068 178.396 176.300 0.047 0.000 1.131 121 R CA 1.607 57.704 56.100 -0.005 0.000 0.960 121 R CB -0.411 29.874 30.300 -0.025 0.000 0.856 121 R HN 0.048 nan 8.270 nan 0.000 0.436 122 S N 0.086 115.792 115.700 0.010 0.000 2.371 122 S HA -0.045 4.425 4.470 -0.000 0.000 0.224 122 S C 1.720 176.320 174.600 0.000 0.000 1.029 122 S CA 1.036 59.304 58.200 0.113 0.000 0.978 122 S CB -0.221 63.031 63.200 0.087 0.000 0.833 122 S HN 0.164 nan 8.310 nan 0.000 0.466 123 I N 2.361 122.831 120.570 -0.166 0.000 2.264 123 I HA -0.164 4.006 4.170 -0.000 0.000 0.248 123 I C 2.098 178.205 176.117 -0.016 0.000 1.111 123 I CA 1.128 62.347 61.300 -0.136 0.000 1.382 123 I CB -0.687 37.066 38.000 -0.411 0.000 1.060 123 I HN 0.238 nan 8.210 nan 0.000 0.418 124 D N 0.190 120.572 120.400 -0.030 0.000 2.117 124 D HA -0.101 4.539 4.640 -0.000 0.000 0.198 124 D C 2.178 178.481 176.300 0.006 0.000 0.982 124 D CA 1.219 55.219 54.000 0.000 0.000 0.828 124 D CB -0.004 40.797 40.800 0.002 0.000 0.967 124 D HN 0.270 nan 8.370 nan 0.000 0.464 125 A N -0.914 121.894 122.820 -0.020 0.000 2.172 125 A HA -0.042 4.278 4.320 -0.000 0.000 0.216 125 A C 1.738 179.183 177.584 -0.232 0.000 1.154 125 A CA 0.419 52.380 52.037 -0.126 0.000 0.701 125 A CB -0.954 17.925 19.000 -0.202 0.000 0.789 125 A HN 0.328 nan 8.150 nan 0.000 0.465 126 F N 0.652 120.516 119.950 -0.144 0.000 2.234 126 F HA 0.088 4.615 4.527 -0.000 0.000 0.299 126 F C 1.932 177.676 175.800 -0.094 0.000 1.087 126 F CA 1.279 59.202 58.000 -0.130 0.000 1.340 126 F CB -0.295 38.638 39.000 -0.112 0.000 1.031 126 F HN 0.292 nan 8.300 nan 0.000 0.500 127 K N 0.000 120.467 120.400 0.112 0.000 2.780 127 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 127 K CA 0.000 56.318 56.287 0.052 0.000 0.838 127 K CB 0.000 32.521 32.500 0.035 0.000 1.064 127 K HN 0.000 nan 8.250 nan 0.000 0.543