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 3kgr_1_B DATA FIRST_RESID 25 DATA SEQUENCE DLPRPSISAE PGTVIPLGSH VTFVcRGPVG VQTFRLERES RSTYNDTEDV DATA SEQUENCE SQASPSESEA RFRIDSVSEG NAGPYRcIYY KPPKWSEQSD YLELLVK 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 25 D HA 0.000 nan 4.640 nan 0.000 0.175 25 D C 0.000 176.313 176.300 0.022 0.000 2.045 25 D CA 0.000 54.005 54.000 0.008 0.000 0.868 25 D CB 0.000 40.806 40.800 0.011 0.000 0.688 26 L N 2.179 123.414 121.223 0.020 0.000 2.360 26 L HA 0.322 4.662 4.340 -0.001 0.000 0.276 26 L C -1.755 175.173 176.870 0.097 0.000 1.121 26 L CA -1.342 53.539 54.840 0.068 0.000 0.845 26 L CB -0.001 42.064 42.059 0.011 0.000 1.143 26 L HN -0.040 nan 8.230 nan 0.000 0.452 27 P HA 0.031 nan 4.420 nan 0.000 0.266 27 P C -0.463 176.971 177.300 0.223 0.000 1.195 27 P CA -0.291 62.913 63.100 0.174 0.000 0.768 27 P CB 0.403 32.209 31.700 0.176 0.000 0.838 28 R N 4.820 125.407 120.500 0.146 0.000 2.489 28 R HA 0.147 4.486 4.340 -0.001 0.000 0.287 28 R C -1.923 174.525 176.300 0.248 0.000 1.053 28 R CA -1.186 55.001 56.100 0.145 0.000 1.036 28 R CB -0.061 30.292 30.300 0.090 0.000 0.966 28 R HN 0.389 nan 8.270 nan 0.000 0.432 29 P HA 0.059 nan 4.420 nan 0.000 0.275 29 P C -1.083 176.361 177.300 0.241 0.000 1.266 29 P CA -0.420 62.923 63.100 0.405 0.000 0.793 29 P CB 1.084 33.157 31.700 0.622 0.000 1.074 30 S N -0.287 115.532 115.700 0.198 0.000 2.578 30 S HA 0.682 5.152 4.470 -0.001 0.000 0.301 30 S C -0.373 174.309 174.600 0.137 0.000 1.091 30 S CA -0.884 57.397 58.200 0.135 0.000 1.032 30 S CB 1.123 64.377 63.200 0.091 0.000 1.064 30 S HN 0.519 nan 8.310 nan 0.000 0.508 31 I N 1.270 121.914 120.570 0.123 0.000 2.509 31 I HA 0.625 4.794 4.170 -0.001 0.000 0.293 31 I C -1.039 175.155 176.117 0.128 0.000 1.020 31 I CA -0.237 61.150 61.300 0.145 0.000 1.088 31 I CB 2.042 40.145 38.000 0.171 0.000 1.267 31 I HN 0.819 nan 8.210 nan 0.000 0.430 32 S N 4.980 120.761 115.700 0.135 0.000 2.570 32 S HA 0.850 5.319 4.470 -0.001 0.000 0.286 32 S C -0.913 173.739 174.600 0.088 0.000 1.099 32 S CA -0.668 57.585 58.200 0.090 0.000 0.913 32 S CB 1.913 65.136 63.200 0.039 0.000 1.085 32 S HN 0.747 nan 8.310 nan 0.000 0.480 33 A N 1.713 124.534 122.820 0.000 0.000 2.331 33 A HA 0.724 5.043 4.320 -0.001 0.000 0.320 33 A C -0.748 176.738 177.584 -0.163 0.000 1.138 33 A CA -0.701 51.233 52.037 -0.172 0.000 0.790 33 A CB 0.686 19.541 19.000 -0.241 0.000 1.206 33 A HN 0.766 nan 8.150 nan 0.000 0.470 34 E N 3.218 123.294 120.200 -0.206 0.000 2.165 34 E HA 0.321 4.671 4.350 -0.001 0.000 0.266 34 E C -2.145 174.331 176.600 -0.207 0.000 0.889 34 E CA -1.756 54.555 56.400 -0.148 0.000 0.756 34 E CB 2.167 31.819 29.700 -0.081 0.000 1.131 34 E HN 0.394 nan 8.360 nan 0.000 0.411 35 P HA 0.041 nan 4.420 nan 0.000 0.227 35 P C 0.222 177.451 177.300 -0.120 0.000 1.161 35 P CA 0.385 63.400 63.100 -0.143 0.000 0.788 35 P CB 0.560 32.168 31.700 -0.154 0.000 0.822 36 G N -1.761 106.951 108.800 -0.148 0.000 2.340 36 G HA2 0.277 4.237 3.960 -0.001 0.000 0.299 36 G HA3 0.277 4.237 3.960 -0.001 0.000 0.299 36 G C 0.121 174.950 174.900 -0.118 0.000 1.291 36 G CA 0.205 45.242 45.100 -0.105 0.000 0.841 36 G HN -0.070 nan 8.290 nan 0.000 0.500 37 T N -2.400 112.119 114.554 -0.058 0.000 3.044 37 T HA 0.317 4.666 4.350 -0.001 0.000 0.250 37 T C 0.507 175.200 174.700 -0.012 0.000 1.081 37 T CA 0.547 62.634 62.100 -0.021 0.000 1.040 37 T CB 0.373 69.263 68.868 0.037 0.000 0.962 37 T HN 0.622 nan 8.240 nan 0.000 0.506 38 V N 3.564 123.461 119.914 -0.028 0.000 2.311 38 V HA 0.464 4.584 4.120 -0.001 0.000 0.275 38 V C -0.745 175.321 176.094 -0.047 0.000 1.022 38 V CA -0.938 61.350 62.300 -0.020 0.000 0.830 38 V CB 0.934 32.752 31.823 -0.008 0.000 1.012 38 V HN 0.392 nan 8.190 nan 0.000 0.452 39 I N 6.780 127.323 120.570 -0.045 0.000 2.465 39 I HA 0.480 4.649 4.170 -0.001 0.000 0.291 39 I C -2.609 173.485 176.117 -0.038 0.000 1.014 39 I CA -2.727 58.531 61.300 -0.070 0.000 1.093 39 I CB 2.215 40.155 38.000 -0.099 0.000 1.267 39 I HN 0.335 nan 8.210 nan 0.000 0.431 40 P HA 0.118 nan 4.420 nan 0.000 0.268 40 P C -0.105 177.189 177.300 -0.010 0.000 1.205 40 P CA -0.485 62.604 63.100 -0.019 0.000 0.771 40 P CB 0.605 32.292 31.700 -0.021 0.000 0.858 41 L N 3.136 124.361 121.223 0.003 0.000 2.615 41 L HA 0.156 4.495 4.340 -0.001 0.000 0.284 41 L C 1.491 178.369 176.870 0.013 0.000 1.237 41 L CA 2.314 57.162 54.840 0.013 0.000 0.905 41 L CB -0.976 41.092 42.059 0.015 0.000 1.149 41 L HN 0.807 nan 8.230 nan 0.000 0.499 42 G N 2.026 110.838 108.800 0.021 0.000 2.241 42 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.244 42 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.244 42 G C 0.546 175.467 174.900 0.035 0.000 0.998 42 G CA 0.224 45.340 45.100 0.027 0.000 0.621 42 G HN 0.802 nan 8.290 nan 0.000 0.519 43 S N 0.356 116.068 115.700 0.019 0.000 2.669 43 S HA 0.608 5.077 4.470 -0.001 0.000 0.270 43 S C 0.209 174.824 174.600 0.026 0.000 1.225 43 S CA 0.102 58.311 58.200 0.015 0.000 0.991 43 S CB 0.662 63.830 63.200 -0.054 0.000 0.987 43 S HN 0.892 nan 8.310 nan 0.000 0.552 44 H N -1.734 117.315 119.070 -0.035 0.000 2.508 44 H HA 0.826 5.381 4.556 -0.001 0.000 0.344 44 H C -0.708 174.562 175.328 -0.097 0.000 1.192 44 H CA -0.996 55.022 56.048 -0.050 0.000 1.290 44 H CB 0.892 30.629 29.762 -0.042 0.000 1.571 44 H HN 0.331 nan 8.280 nan 0.000 0.555 45 V N 1.537 121.372 119.914 -0.132 0.000 2.888 45 V HA 0.436 4.555 4.120 -0.001 0.000 0.309 45 V C -1.061 174.871 176.094 -0.270 0.000 1.114 45 V CA -0.371 61.737 62.300 -0.319 0.000 0.940 45 V CB 2.525 34.075 31.823 -0.455 0.000 1.021 45 V HN 1.103 nan 8.190 nan 0.000 0.426 46 T N 6.947 121.318 114.554 -0.306 0.000 2.809 46 T HA 0.593 4.942 4.350 -0.001 0.000 0.284 46 T C -0.828 173.679 174.700 -0.321 0.000 0.992 46 T CA 0.030 62.012 62.100 -0.197 0.000 0.957 46 T CB 0.763 69.614 68.868 -0.027 0.000 0.942 46 T HN 0.395 nan 8.240 nan 0.000 0.439 47 F N 2.154 122.140 119.950 0.060 0.000 2.411 47 F HA 0.504 5.031 4.527 -0.001 0.000 0.350 47 F C 0.293 176.167 175.800 0.124 0.000 1.114 47 F CA -0.881 57.164 58.000 0.076 0.000 1.135 47 F CB 1.026 40.079 39.000 0.089 0.000 1.120 47 F HN 0.169 nan 8.300 nan 0.000 0.495 48 V N 3.350 123.389 119.914 0.209 0.000 2.384 48 V HA 0.245 4.365 4.120 -0.001 0.000 0.287 48 V C -0.472 175.659 176.094 0.062 0.000 1.020 48 V CA -0.896 61.452 62.300 0.080 0.000 0.850 48 V CB 1.487 33.311 31.823 0.001 0.000 0.987 48 V HN 0.916 nan 8.190 nan 0.000 0.436 49 c N 7.110 125.677 118.600 -0.055 0.000 2.295 49 c HA 0.659 5.229 4.570 -0.001 0.000 0.331 49 c C 0.343 174.173 174.090 -0.433 0.000 1.280 49 c CA -0.544 55.693 56.329 -0.154 0.000 1.746 49 c CB -0.104 42.344 42.510 -0.104 0.000 2.328 49 c HN 0.958 nan 8.230 nan 0.000 0.521 50 R N 3.705 124.146 120.500 -0.097 0.000 2.494 50 R HA 0.695 5.035 4.340 -0.001 0.000 0.305 50 R C 0.235 176.650 176.300 0.191 0.000 0.959 50 R CA -0.247 55.842 56.100 -0.018 0.000 0.864 50 R CB 1.990 32.294 30.300 0.006 0.000 1.159 50 R HN 0.915 nan 8.270 nan 0.000 0.446 51 G N 2.197 111.131 108.800 0.225 0.000 2.975 51 G HA2 0.570 4.529 3.960 -0.001 0.000 0.291 51 G HA3 0.570 4.529 3.960 -0.001 0.000 0.291 51 G C -2.844 172.006 174.900 -0.084 0.000 1.334 51 G CA -1.092 44.023 45.100 0.025 0.000 0.843 51 G HN 0.311 nan 8.290 nan 0.000 0.548 52 P HA 0.309 nan 4.420 nan 0.000 0.276 52 P C 0.391 177.607 177.300 -0.141 0.000 1.261 52 P CA -0.321 62.696 63.100 -0.138 0.000 0.800 52 P CB 1.257 32.883 31.700 -0.124 0.000 1.066 53 V N 0.382 120.248 119.914 -0.080 0.000 3.032 53 V HA 0.274 4.393 4.120 -0.001 0.000 0.307 53 V C 1.472 177.505 176.094 -0.103 0.000 1.097 53 V CA 1.935 64.195 62.300 -0.068 0.000 1.191 53 V CB -0.531 31.268 31.823 -0.041 0.000 0.964 53 V HN 1.047 nan 8.190 nan 0.000 0.494 54 G N 3.641 112.386 108.800 -0.092 0.000 2.141 54 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.242 54 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.242 54 G C -0.027 174.778 174.900 -0.158 0.000 0.982 54 G CA 0.004 45.041 45.100 -0.104 0.000 0.662 54 G HN 1.207 nan 8.290 nan 0.000 0.527 55 V N 1.000 120.779 119.914 -0.225 0.000 2.655 55 V HA 0.201 4.321 4.120 -0.001 0.000 0.300 55 V C 1.646 177.621 176.094 -0.199 0.000 1.044 55 V CA 1.385 63.484 62.300 -0.334 0.000 1.095 55 V CB 1.669 33.097 31.823 -0.659 0.000 0.952 55 V HN 0.591 nan 8.190 nan 0.000 0.485 56 Q N 2.909 122.605 119.800 -0.172 0.000 2.134 56 Q HA 0.039 4.378 4.340 -0.001 0.000 0.195 56 Q C 0.247 176.226 176.000 -0.036 0.000 0.958 56 Q CA 0.958 56.726 55.803 -0.058 0.000 0.840 56 Q CB 0.572 29.332 28.738 0.036 0.000 0.918 56 Q HN 0.801 nan 8.270 nan 0.000 0.467 57 T N 0.540 115.040 114.554 -0.088 0.000 2.881 57 T HA 0.469 4.819 4.350 -0.001 0.000 0.290 57 T C -1.473 173.228 174.700 0.002 0.000 1.000 57 T CA -0.522 61.587 62.100 0.016 0.000 0.978 57 T CB 1.004 69.886 68.868 0.023 0.000 0.997 57 T HN 0.051 nan 8.240 nan 0.000 0.443 58 F N 2.085 122.225 119.950 0.317 0.000 2.450 58 F HA 0.664 5.191 4.527 -0.001 0.000 0.332 58 F C 0.640 176.785 175.800 0.575 0.000 1.093 58 F CA -0.965 57.308 58.000 0.455 0.000 1.003 58 F CB 1.567 40.832 39.000 0.441 0.000 1.151 58 F HN 0.267 nan 8.300 nan 0.000 0.474 59 R N 3.550 124.465 120.500 0.692 0.000 2.513 59 R HA 0.606 4.945 4.340 -0.001 0.000 0.301 59 R C -1.952 174.402 176.300 0.090 0.000 0.968 59 R CA -0.955 55.381 56.100 0.392 0.000 0.872 59 R CB 1.384 31.863 30.300 0.299 0.000 1.177 59 R HN 0.676 nan 8.270 nan 0.000 0.444 60 L N 3.715 124.710 121.223 -0.380 0.000 2.265 60 L HA 0.332 4.671 4.340 -0.001 0.000 0.288 60 L C -0.767 175.989 176.870 -0.191 0.000 1.058 60 L CA 0.351 54.907 54.840 -0.473 0.000 0.809 60 L CB 1.267 42.718 42.059 -1.014 0.000 1.179 60 L HN 0.651 nan 8.230 nan 0.000 0.429 61 E N 5.879 126.005 120.200 -0.124 0.000 2.109 61 E HA 0.348 4.697 4.350 -0.001 0.000 0.278 61 E C -0.823 175.656 176.600 -0.202 0.000 0.954 61 E CA -0.476 55.859 56.400 -0.108 0.000 0.779 61 E CB 0.970 30.609 29.700 -0.102 0.000 1.093 61 E HN 0.467 nan 8.360 nan 0.000 0.401 62 R N 2.935 123.291 120.500 -0.241 0.000 2.233 62 R HA 0.077 4.417 4.340 -0.001 0.000 0.334 62 R C 0.764 176.847 176.300 -0.362 0.000 1.037 62 R CA -0.196 55.618 56.100 -0.476 0.000 0.920 62 R CB 0.861 30.943 30.300 -0.364 0.000 1.137 62 R HN 0.670 nan 8.270 nan 0.000 0.492 63 E N 2.085 122.047 120.200 -0.396 0.000 2.077 63 E HA -0.212 4.137 4.350 -0.001 0.000 0.193 63 E C 1.571 178.045 176.600 -0.210 0.000 0.989 63 E CA 1.860 58.107 56.400 -0.255 0.000 0.800 63 E CB 0.253 29.810 29.700 -0.240 0.000 0.746 63 E HN 0.613 nan 8.360 nan 0.000 0.452 64 S N 0.290 115.849 115.700 -0.235 0.000 2.368 64 S HA -0.167 4.302 4.470 -0.001 0.000 0.226 64 S C 1.730 176.262 174.600 -0.114 0.000 1.044 64 S CA 1.031 59.138 58.200 -0.156 0.000 1.062 64 S CB -0.176 62.943 63.200 -0.136 0.000 0.931 64 S HN 0.165 nan 8.310 nan 0.000 0.440 65 R N 0.475 120.907 120.500 -0.113 0.000 2.613 65 R HA 0.406 4.746 4.340 -0.001 0.000 0.361 65 R C 0.127 176.384 176.300 -0.071 0.000 1.072 65 R CA 0.322 56.376 56.100 -0.078 0.000 1.089 65 R CB -0.365 29.899 30.300 -0.061 0.000 1.343 65 R HN 0.453 nan 8.270 nan 0.000 0.571 66 S N 1.199 116.847 115.700 -0.087 0.000 3.631 66 S HA -0.154 4.316 4.470 -0.001 0.000 0.366 66 S C 0.441 175.029 174.600 -0.020 0.000 0.993 66 S CA 1.333 59.495 58.200 -0.063 0.000 1.167 66 S CB -1.128 62.042 63.200 -0.050 0.000 0.909 66 S HN 0.665 nan 8.310 nan 0.000 0.478 67 T N -0.683 113.847 114.554 -0.039 0.000 2.949 67 T HA 0.861 5.211 4.350 -0.001 0.000 0.287 67 T C -0.543 174.181 174.700 0.039 0.000 1.034 67 T CA -0.669 61.419 62.100 -0.021 0.000 1.018 67 T CB 1.974 70.790 68.868 -0.087 0.000 1.135 67 T HN 0.697 nan 8.240 nan 0.000 0.532 68 Y N -1.283 118.964 120.300 -0.090 0.000 2.625 68 Y HA 0.784 5.334 4.550 -0.001 0.000 0.338 68 Y C -1.662 174.201 175.900 -0.061 0.000 1.123 68 Y CA -1.458 56.579 58.100 -0.105 0.000 1.046 68 Y CB 0.969 39.365 38.460 -0.108 0.000 1.299 68 Y HN 0.729 nan 8.280 nan 0.000 0.464 69 N N 1.024 119.739 118.700 0.025 0.000 2.296 69 N HA 0.428 5.168 4.740 -0.001 0.000 0.294 69 N C -2.154 173.524 175.510 0.280 0.000 1.033 69 N CA -0.790 52.296 53.050 0.061 0.000 0.839 69 N CB 1.782 40.294 38.487 0.041 0.000 1.395 69 N HN 0.544 nan 8.380 nan 0.000 0.479 70 D N 0.047 120.701 120.400 0.423 0.000 2.252 70 D HA 0.578 5.218 4.640 -0.001 0.000 0.245 70 D C -0.717 175.887 176.300 0.507 0.000 1.009 70 D CA -0.071 54.237 54.000 0.513 0.000 0.870 70 D CB 1.899 42.967 40.800 0.446 0.000 1.251 70 D HN 0.243 nan 8.370 nan 0.000 0.460 71 T N 0.477 115.330 114.554 0.499 0.000 2.956 71 T HA 0.307 4.657 4.350 -0.001 0.000 0.312 71 T C -0.339 174.507 174.700 0.244 0.000 1.151 71 T CA -0.483 61.791 62.100 0.291 0.000 1.024 71 T CB 1.120 70.052 68.868 0.107 0.000 1.140 71 T HN 0.106 nan 8.240 nan 0.000 0.473 72 E N 1.768 122.061 120.200 0.156 0.000 2.476 72 E HA 0.185 4.534 4.350 -0.001 0.000 0.196 72 E C -0.306 176.349 176.600 0.091 0.000 1.029 72 E CA -0.056 56.414 56.400 0.117 0.000 0.896 72 E CB 0.367 30.117 29.700 0.083 0.000 1.012 72 E HN 0.509 nan 8.360 nan 0.000 0.475 73 D N 0.832 121.278 120.400 0.078 0.000 2.558 73 D HA 0.050 4.690 4.640 -0.001 0.000 0.221 73 D C -0.867 175.462 176.300 0.049 0.000 1.143 73 D CA -0.139 53.885 54.000 0.040 0.000 1.010 73 D CB 0.008 40.809 40.800 0.002 0.000 1.068 73 D HN -0.211 nan 8.370 nan 0.000 0.511 74 V N 2.209 122.172 119.914 0.082 0.000 2.539 74 V HA 0.612 4.732 4.120 -0.001 0.000 0.292 74 V C 0.493 176.621 176.094 0.057 0.000 1.045 74 V CA -0.517 61.854 62.300 0.118 0.000 0.945 74 V CB 1.512 33.427 31.823 0.154 0.000 0.993 74 V HN 0.600 nan 8.190 nan 0.000 0.464 75 S N 3.683 119.408 115.700 0.042 0.000 2.685 75 S HA 0.683 5.153 4.470 -0.001 0.000 0.282 75 S C -1.295 173.314 174.600 0.015 0.000 1.159 75 S CA -1.077 57.133 58.200 0.017 0.000 0.833 75 S CB 2.088 65.287 63.200 -0.003 0.000 1.151 75 S HN 0.605 nan 8.310 nan 0.000 0.485 76 Q N -0.166 119.637 119.800 0.004 0.000 2.312 76 Q HA 0.681 5.020 4.340 -0.001 0.000 0.263 76 Q C 0.438 176.434 176.000 -0.007 0.000 0.995 76 Q CA -0.823 54.981 55.803 0.002 0.000 0.853 76 Q CB 2.012 30.750 28.738 -0.000 0.000 1.300 76 Q HN 0.873 nan 8.270 nan 0.000 0.448 77 A N 1.532 124.347 122.820 -0.009 0.000 2.095 77 A HA 0.125 4.444 4.320 -0.001 0.000 0.212 77 A C 0.610 178.189 177.584 -0.008 0.000 1.162 77 A CA 0.962 52.993 52.037 -0.011 0.000 0.753 77 A CB 0.371 19.362 19.000 -0.014 0.000 0.840 77 A HN 0.695 nan 8.150 nan 0.000 0.468 78 S N -3.234 112.463 115.700 -0.006 0.000 2.643 78 S HA 0.520 4.990 4.470 -0.001 0.000 0.270 78 S C -2.890 171.707 174.600 -0.005 0.000 1.166 78 S CA -0.726 57.471 58.200 -0.005 0.000 0.815 78 S CB 0.913 64.111 63.200 -0.004 0.000 1.139 78 S HN -0.114 nan 8.310 nan 0.000 0.472 79 P HA 0.059 nan 4.420 nan 0.000 0.226 79 P C 0.959 178.253 177.300 -0.009 0.000 1.153 79 P CA 1.085 64.181 63.100 -0.007 0.000 0.777 79 P CB -0.105 31.591 31.700 -0.006 0.000 0.794 80 S N -2.415 113.280 115.700 -0.007 0.000 2.582 80 S HA 0.164 4.634 4.470 -0.001 0.000 0.234 80 S C 0.444 175.038 174.600 -0.010 0.000 0.961 80 S CA -0.318 57.877 58.200 -0.009 0.000 0.953 80 S CB -0.227 62.971 63.200 -0.004 0.000 0.800 80 S HN -0.015 nan 8.310 nan 0.000 0.471 81 E N 1.571 121.766 120.200 -0.008 0.000 2.331 81 E HA 0.489 4.838 4.350 -0.001 0.000 0.275 81 E C -1.363 175.241 176.600 0.007 0.000 0.895 81 E CA -0.287 56.112 56.400 -0.002 0.000 0.753 81 E CB 2.432 32.134 29.700 0.003 0.000 1.216 81 E HN 0.348 nan 8.360 nan 0.000 0.434 82 S N 2.296 118.016 115.700 0.032 0.000 2.634 82 S HA 0.825 5.294 4.470 -0.001 0.000 0.296 82 S C -0.592 174.092 174.600 0.140 0.000 1.104 82 S CA -0.667 57.583 58.200 0.085 0.000 0.920 82 S CB 2.160 65.415 63.200 0.093 0.000 1.111 82 S HN 0.592 nan 8.310 nan 0.000 0.493 83 E N -0.239 120.011 120.200 0.084 0.000 2.416 83 E HA 0.728 5.078 4.350 -0.001 0.000 0.280 83 E C -1.364 175.069 176.600 -0.279 0.000 1.055 83 E CA -1.574 54.683 56.400 -0.238 0.000 0.825 83 E CB 1.242 30.836 29.700 -0.176 0.000 1.312 83 E HN 1.068 nan 8.360 nan 0.000 0.452 84 A N 1.089 123.572 122.820 -0.561 0.000 2.594 84 A HA 0.830 5.150 4.320 -0.001 0.000 0.291 84 A C -1.276 176.054 177.584 -0.423 0.000 1.105 84 A CA -0.858 50.948 52.037 -0.385 0.000 0.694 84 A CB 1.887 20.728 19.000 -0.264 0.000 1.291 84 A HN 0.547 nan 8.150 nan 0.000 0.410 85 R N -0.450 119.766 120.500 -0.473 0.000 2.750 85 R HA 0.695 5.034 4.340 -0.001 0.000 0.281 85 R C -1.978 173.999 176.300 -0.539 0.000 0.972 85 R CA -0.324 55.581 56.100 -0.326 0.000 0.912 85 R CB 1.853 32.063 30.300 -0.151 0.000 1.187 85 R HN 0.556 nan 8.270 nan 0.000 0.464 86 F N 1.282 121.301 119.950 0.115 0.000 2.539 86 F HA 0.454 4.980 4.527 -0.001 0.000 0.328 86 F C 0.124 176.021 175.800 0.163 0.000 1.148 86 F CA -0.730 57.365 58.000 0.159 0.000 0.940 86 F CB 1.718 40.850 39.000 0.220 0.000 1.194 86 F HN 0.154 nan 8.300 nan 0.000 0.438 87 R N 4.353 124.995 120.500 0.237 0.000 2.338 87 R HA 0.684 5.023 4.340 -0.001 0.000 0.317 87 R C -1.273 175.127 176.300 0.167 0.000 0.968 87 R CA -0.502 55.688 56.100 0.151 0.000 0.849 87 R CB 0.967 31.308 30.300 0.069 0.000 1.128 87 R HN 0.764 nan 8.270 nan 0.000 0.448 88 I N 4.446 125.105 120.570 0.149 0.000 2.307 88 I HA 0.065 4.235 4.170 -0.001 0.000 0.289 88 I C 0.581 176.766 176.117 0.114 0.000 1.021 88 I CA -0.279 61.105 61.300 0.141 0.000 1.224 88 I CB 1.630 39.725 38.000 0.158 0.000 1.376 88 I HN 0.750 nan 8.210 nan 0.000 0.470 89 D N 3.452 123.909 120.400 0.095 0.000 2.183 89 D HA -0.124 4.515 4.640 -0.001 0.000 0.203 89 D C 0.733 177.094 176.300 0.101 0.000 0.969 89 D CA 1.118 55.169 54.000 0.085 0.000 0.842 89 D CB 0.473 41.295 40.800 0.037 0.000 0.957 89 D HN 0.370 nan 8.370 nan 0.000 0.484 90 S N 0.107 115.855 115.700 0.080 0.000 2.496 90 S HA 0.335 4.804 4.470 -0.001 0.000 0.221 90 S C -1.001 173.635 174.600 0.060 0.000 1.260 90 S CA -0.834 57.405 58.200 0.065 0.000 1.181 90 S CB 0.393 63.623 63.200 0.050 0.000 1.136 90 S HN -0.035 nan 8.310 nan 0.000 0.467 91 V N 5.201 125.147 119.914 0.052 0.000 2.599 91 V HA 0.280 4.399 4.120 -0.001 0.000 0.300 91 V C 0.865 176.989 176.094 0.050 0.000 1.034 91 V CA 0.570 62.902 62.300 0.053 0.000 1.115 91 V CB 0.776 32.617 31.823 0.029 0.000 0.934 91 V HN 0.949 nan 8.190 nan 0.000 0.485 92 S N 4.000 119.737 115.700 0.061 0.000 2.726 92 S HA 0.478 4.948 4.470 -0.001 0.000 0.308 92 S C 0.745 175.378 174.600 0.054 0.000 1.115 92 S CA -0.829 57.401 58.200 0.050 0.000 0.965 92 S CB 1.593 64.820 63.200 0.046 0.000 1.145 92 S HN 0.583 nan 8.310 nan 0.000 0.532 93 E N 1.038 121.263 120.200 0.042 0.000 2.118 93 E HA -0.080 4.270 4.350 -0.001 0.000 0.195 93 E C 2.038 178.667 176.600 0.049 0.000 0.992 93 E CA 1.618 58.043 56.400 0.041 0.000 0.804 93 E CB -1.142 28.575 29.700 0.028 0.000 0.741 93 E HN 0.896 nan 8.360 nan 0.000 0.458 94 G N 1.037 109.864 108.800 0.046 0.000 2.498 94 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.219 94 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.219 94 G C 1.291 176.235 174.900 0.074 0.000 1.119 94 G CA 0.640 45.766 45.100 0.044 0.000 0.766 94 G HN 0.314 nan 8.290 nan 0.000 0.552 95 N N 0.426 119.196 118.700 0.116 0.000 2.515 95 N HA 0.246 4.986 4.740 -0.001 0.000 0.185 95 N C 1.138 176.805 175.510 0.261 0.000 1.109 95 N CA 0.039 53.217 53.050 0.213 0.000 0.903 95 N CB 0.146 38.762 38.487 0.215 0.000 0.969 95 N HN 0.350 nan 8.380 nan 0.000 0.450 96 A N 0.731 123.646 122.820 0.158 0.000 2.462 96 A HA 0.586 4.905 4.320 -0.001 0.000 0.243 96 A C 0.979 178.641 177.584 0.129 0.000 1.076 96 A CA 0.559 52.688 52.037 0.153 0.000 0.773 96 A CB -0.043 19.010 19.000 0.088 0.000 1.010 96 A HN 0.294 nan 8.150 nan 0.000 0.493 97 G N 1.168 110.059 108.800 0.151 0.000 2.347 97 G HA2 0.300 4.259 3.960 -0.001 0.000 0.341 97 G HA3 0.300 4.259 3.960 -0.001 0.000 0.341 97 G C -3.611 171.323 174.900 0.057 0.000 1.287 97 G CA -0.623 44.498 45.100 0.036 0.000 0.984 97 G HN 0.639 nan 8.290 nan 0.000 0.526 98 P HA 0.573 nan 4.420 nan 0.000 0.280 98 P C -1.163 176.001 177.300 -0.228 0.000 1.244 98 P CA 0.012 63.071 63.100 -0.069 0.000 0.784 98 P CB 0.396 31.944 31.700 -0.253 0.000 0.913 99 Y N 1.677 121.963 120.300 -0.023 0.000 2.462 99 Y HA 0.608 5.157 4.550 -0.001 0.000 0.346 99 Y C 0.810 176.681 175.900 -0.047 0.000 0.976 99 Y CA -0.643 57.365 58.100 -0.153 0.000 1.044 99 Y CB 2.478 40.675 38.460 -0.438 0.000 1.230 99 Y HN 0.168 nan 8.280 nan 0.000 0.455 100 R N 1.039 121.570 120.500 0.052 0.000 2.808 100 R HA 0.810 5.150 4.340 -0.001 0.000 0.272 100 R C -1.516 174.817 176.300 0.055 0.000 0.995 100 R CA -0.851 55.297 56.100 0.080 0.000 0.917 100 R CB 1.801 32.144 30.300 0.071 0.000 1.217 100 R HN 0.833 nan 8.270 nan 0.000 0.471 101 c N -0.103 118.571 118.600 0.123 0.000 2.667 101 c HA 0.889 5.458 4.570 -0.001 0.000 0.323 101 c C -0.172 174.066 174.090 0.246 0.000 1.214 101 c CA -0.863 55.579 56.329 0.188 0.000 1.721 101 c CB 0.851 43.529 42.510 0.279 0.000 2.275 101 c HN 0.916 nan 8.230 nan 0.000 0.491 102 I N 1.624 122.387 120.570 0.321 0.000 2.894 102 I HA 0.698 4.868 4.170 -0.001 0.000 0.302 102 I C -1.598 174.826 176.117 0.511 0.000 1.188 102 I CA -0.767 60.712 61.300 0.298 0.000 1.014 102 I CB 2.342 40.421 38.000 0.133 0.000 1.242 102 I HN 0.995 nan 8.210 nan 0.000 0.430 103 Y N 4.643 125.144 120.300 0.335 0.000 2.536 103 Y HA 0.580 5.130 4.550 -0.000 0.000 0.347 103 Y C -1.803 174.033 175.900 -0.107 0.000 1.000 103 Y CA -1.329 56.783 58.100 0.019 0.000 1.051 103 Y CB 0.887 39.053 38.460 -0.491 0.000 1.259 103 Y HN 0.483 nan 8.280 nan 0.000 0.468 104 Y N 3.278 123.262 120.300 -0.526 0.000 2.331 104 Y HA 0.492 5.041 4.550 -0.001 0.000 0.338 104 Y C -0.774 174.899 175.900 -0.379 0.000 0.976 104 Y CA -1.110 56.449 58.100 -0.902 0.000 1.137 104 Y CB 1.099 38.577 38.460 -1.636 0.000 1.172 104 Y HN 0.795 nan 8.280 nan 0.000 0.478 105 K N 8.845 128.718 120.400 -0.879 0.000 2.535 105 K HA 0.474 4.793 4.320 -0.001 0.000 0.253 105 K C -3.004 173.080 176.600 -0.860 0.000 0.953 105 K CA -2.289 53.621 56.287 -0.628 0.000 0.863 105 K CB 1.429 33.807 32.500 -0.203 0.000 1.111 105 K HN 0.351 nan 8.250 nan 0.000 0.431 106 P HA -0.097 nan 4.420 nan 0.000 0.259 106 P C -2.268 174.866 177.300 -0.277 0.000 1.155 106 P CA -0.414 62.428 63.100 -0.430 0.000 0.759 106 P CB 0.182 31.812 31.700 -0.117 0.000 0.753 107 P HA 0.246 nan 4.420 nan 0.000 0.289 107 P C -0.249 177.009 177.300 -0.070 0.000 1.599 107 P CA 0.232 63.283 63.100 -0.082 0.000 1.239 107 P CB 0.794 32.498 31.700 0.006 0.000 1.581 108 K N -0.319 119.891 120.400 -0.318 0.000 2.385 108 K HA 0.374 4.693 4.320 -0.001 0.000 0.248 108 K C -1.003 175.435 176.600 -0.270 0.000 0.955 108 K CA -0.608 55.601 56.287 -0.130 0.000 0.816 108 K CB 1.454 33.909 32.500 -0.074 0.000 1.250 108 K HN -0.105 nan 8.250 nan 0.000 0.434 109 W N 1.595 122.913 121.300 0.029 0.000 2.261 109 W HA 0.121 4.781 4.660 -0.001 0.000 0.323 109 W C 1.086 177.467 176.519 -0.229 0.000 1.243 109 W CA -0.038 57.279 57.345 -0.046 0.000 1.210 109 W CB 0.962 30.432 29.460 0.017 0.000 1.149 109 W HN 0.564 nan 8.180 nan 0.000 0.562 110 S N 1.077 116.639 115.700 -0.230 0.000 2.641 110 S HA 0.281 4.750 4.470 -0.001 0.000 0.261 110 S C -0.006 174.504 174.600 -0.149 0.000 1.257 110 S CA -0.794 57.157 58.200 -0.415 0.000 0.983 110 S CB 0.590 63.094 63.200 -1.159 0.000 0.990 110 S HN 0.553 nan 8.310 nan 0.000 0.572 111 E N 0.702 120.831 120.200 -0.117 0.000 2.390 111 E HA 0.129 4.479 4.350 -0.001 0.000 0.261 111 E C -0.100 176.485 176.600 -0.025 0.000 1.076 111 E CA -0.173 56.200 56.400 -0.045 0.000 0.905 111 E CB 0.357 30.047 29.700 -0.016 0.000 0.984 111 E HN 0.532 nan 8.360 nan 0.000 0.427 112 Q N 0.995 120.794 119.800 -0.003 0.000 2.392 112 Q HA 0.077 4.416 4.340 -0.001 0.000 0.262 112 Q C 0.098 176.137 176.000 0.065 0.000 1.003 112 Q CA -0.313 55.508 55.803 0.031 0.000 0.888 112 Q CB 0.741 29.487 28.738 0.013 0.000 1.260 112 Q HN 0.561 nan 8.270 nan 0.000 0.435 113 S N 1.694 117.457 115.700 0.105 0.000 2.580 113 S HA 0.009 4.478 4.470 -0.001 0.000 0.266 113 S C -0.051 174.602 174.600 0.089 0.000 1.354 113 S CA -0.884 57.383 58.200 0.112 0.000 1.008 113 S CB 0.515 63.801 63.200 0.143 0.000 0.898 113 S HN 0.445 nan 8.310 nan 0.000 0.555 114 D N 1.305 121.739 120.400 0.056 0.000 2.443 114 D HA 0.117 4.756 4.640 -0.001 0.000 0.234 114 D C 0.186 176.505 176.300 0.033 0.000 1.172 114 D CA 0.529 54.528 54.000 -0.003 0.000 0.878 114 D CB 0.002 40.754 40.800 -0.080 0.000 1.204 114 D HN 0.717 nan 8.370 nan 0.000 0.453 115 Y N -0.561 119.768 120.300 0.049 0.000 2.316 115 Y HA 0.490 5.040 4.550 -0.001 0.000 0.324 115 Y C -0.293 175.658 175.900 0.085 0.000 1.267 115 Y CA -1.422 56.714 58.100 0.060 0.000 1.311 115 Y CB 0.441 38.923 38.460 0.036 0.000 1.267 115 Y HN 0.202 nan 8.280 nan 0.000 0.516 116 L N -0.620 120.776 121.223 0.289 0.000 2.354 116 L HA 0.680 5.020 4.340 -0.001 0.000 0.269 116 L C -1.083 176.029 176.870 0.403 0.000 1.005 116 L CA -1.591 53.408 54.840 0.264 0.000 0.819 116 L CB 2.070 44.250 42.059 0.202 0.000 1.311 116 L HN 0.701 nan 8.230 nan 0.000 0.423 117 E N 2.153 122.558 120.200 0.343 0.000 2.133 117 E HA 0.439 4.789 4.350 -0.001 0.000 0.274 117 E C -1.182 175.572 176.600 0.256 0.000 0.930 117 E CA -0.863 55.722 56.400 0.308 0.000 0.770 117 E CB 2.143 31.990 29.700 0.245 0.000 1.104 117 E HN 0.570 nan 8.360 nan 0.000 0.403 118 L N 4.462 125.879 121.223 0.323 0.000 2.380 118 L HA 0.183 4.523 4.340 -0.001 0.000 0.273 118 L C -1.257 175.713 176.870 0.167 0.000 1.138 118 L CA -0.064 54.917 54.840 0.234 0.000 0.832 118 L CB 0.423 42.657 42.059 0.292 0.000 1.124 118 L HN 0.411 nan 8.230 nan 0.000 0.454 119 L N 6.235 127.518 121.223 0.100 0.000 2.356 119 L HA 0.425 4.765 4.340 -0.001 0.000 0.277 119 L C -0.642 176.256 176.870 0.046 0.000 0.996 119 L CA -0.510 54.372 54.840 0.070 0.000 0.822 119 L CB 1.885 43.976 42.059 0.053 0.000 1.256 119 L HN 0.270 nan 8.230 nan 0.000 0.413 120 V N 4.757 124.699 119.914 0.047 0.000 2.389 120 V HA 0.260 4.380 4.120 -0.001 0.000 0.264 120 V C 0.798 176.903 176.094 0.019 0.000 1.049 120 V CA -0.549 61.770 62.300 0.031 0.000 0.932 120 V CB 1.074 32.920 31.823 0.038 0.000 1.011 120 V HN 0.676 nan 8.190 nan 0.000 0.475 121 K N 0.000 120.404 120.400 0.007 0.000 2.780 121 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 121 K CA 0.000 56.289 56.287 0.003 0.000 0.838 121 K CB 0.000 32.497 32.500 -0.006 0.000 1.064 121 K HN 0.000 nan 8.250 nan 0.000 0.543