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 1xk8_1_E DATA FIRST_RESID 40 DATA SEQUENCE YVPGSVSAAF VTCPNEKVAK EIARAVVEKR LAACVNLIPQ ITSIYEWKGK DATA SEQUENCE IEEDSEVLMM IKTQSSLVPA LTDFVRSVHP YEVAEVIALP VEQGNFPYLQ DATA SEQUENCE WVRQVTE 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 40 Y HA 0.000 nan 4.550 nan 0.000 0.201 40 Y C 0.000 175.968 175.900 0.113 0.000 1.272 40 Y CA 0.000 58.243 58.100 0.238 0.000 1.940 40 Y CB 0.000 38.667 38.460 0.344 0.000 1.050 41 V N 8.262 127.823 119.914 -0.588 0.000 2.427 41 V HA 0.270 4.390 4.120 0.000 0.000 0.268 41 V C -2.059 173.509 176.094 -0.878 0.000 1.046 41 V CA -1.642 60.340 62.300 -0.530 0.000 0.970 41 V CB 0.744 32.385 31.823 -0.304 0.000 1.001 41 V HN 0.562 nan 8.190 nan 0.000 0.476 42 P HA 0.116 nan 4.420 nan 0.000 0.262 42 P C 0.975 178.179 177.300 -0.160 0.000 1.182 42 P CA 1.384 64.353 63.100 -0.218 0.000 0.761 42 P CB 0.454 32.129 31.700 -0.042 0.000 0.795 43 G N 2.659 111.455 108.800 -0.008 0.000 2.148 43 G HA2 -0.309 3.651 3.960 0.000 0.000 0.254 43 G HA3 -0.309 3.651 3.960 0.000 0.000 0.254 43 G C 1.054 175.963 174.900 0.016 0.000 0.981 43 G CA 0.596 45.723 45.100 0.044 0.000 0.670 43 G HN 0.604 nan 8.290 nan 0.000 0.528 44 S N -1.697 113.968 115.700 -0.059 0.000 2.496 44 S HA 0.485 4.955 4.470 0.000 0.000 0.224 44 S C 0.851 175.508 174.600 0.094 0.000 0.996 44 S CA 0.760 58.942 58.200 -0.029 0.000 0.927 44 S CB 0.667 63.787 63.200 -0.133 0.000 0.774 44 S HN 0.811 nan 8.310 nan 0.000 0.524 45 V N 1.777 121.832 119.914 0.235 0.000 2.547 45 V HA 0.626 4.746 4.120 0.000 0.000 0.299 45 V C -0.160 176.019 176.094 0.142 0.000 1.040 45 V CA -0.518 61.888 62.300 0.178 0.000 0.913 45 V CB 1.757 33.697 31.823 0.195 0.000 0.992 45 V HN 0.354 nan 8.190 nan 0.000 0.449 46 S N 2.014 117.763 115.700 0.082 0.000 2.599 46 S HA 0.827 5.297 4.470 0.000 0.000 0.294 46 S C -0.338 174.293 174.600 0.051 0.000 1.094 46 S CA -0.506 57.739 58.200 0.075 0.000 0.931 46 S CB 1.922 65.156 63.200 0.056 0.000 1.093 46 S HN 1.032 nan 8.310 nan 0.000 0.488 47 A N 1.461 124.317 122.820 0.059 0.000 2.277 47 A HA 0.759 5.079 4.320 0.000 0.000 0.318 47 A C -0.105 177.462 177.584 -0.028 0.000 1.339 47 A CA -0.637 51.391 52.037 -0.014 0.000 0.875 47 A CB 0.073 19.083 19.000 0.017 0.000 1.158 47 A HN 0.953 nan 8.150 nan 0.000 0.514 48 A N 2.368 125.124 122.820 -0.108 0.000 2.301 48 A HA 0.771 5.091 4.320 0.000 0.000 0.312 48 A C -0.895 176.577 177.584 -0.187 0.000 1.182 48 A CA -0.291 51.722 52.037 -0.040 0.000 0.826 48 A CB 0.131 19.120 19.000 -0.018 0.000 1.134 48 A HN 0.652 nan 8.150 nan 0.000 0.501 49 F N 1.788 121.744 119.950 0.011 0.000 2.427 49 F HA 0.536 5.063 4.527 0.000 0.000 0.346 49 F C 0.021 175.815 175.800 -0.009 0.000 1.120 49 F CA -0.340 57.664 58.000 0.007 0.000 1.033 49 F CB 2.225 41.230 39.000 0.009 0.000 1.126 49 F HN 0.268 nan 8.300 nan 0.000 0.462 50 V N 2.559 122.544 119.914 0.118 0.000 2.577 50 V HA 0.404 4.524 4.120 0.000 0.000 0.303 50 V C -0.284 175.844 176.094 0.058 0.000 1.042 50 V CA -0.762 61.567 62.300 0.048 0.000 0.872 50 V CB 2.116 33.944 31.823 0.007 0.000 0.998 50 V HN 0.729 nan 8.190 nan 0.000 0.423 51 T N 3.948 118.517 114.554 0.024 0.000 2.806 51 T HA 0.473 4.823 4.350 0.000 0.000 0.290 51 T C -0.302 174.400 174.700 0.004 0.000 0.966 51 T CA -0.109 62.011 62.100 0.034 0.000 1.060 51 T CB 0.658 69.554 68.868 0.048 0.000 0.927 51 T HN 0.769 nan 8.240 nan 0.000 0.485 52 C N 5.211 124.503 119.300 -0.013 0.000 2.614 52 C HA 0.483 4.943 4.460 0.000 0.000 0.320 52 C C -1.105 173.839 174.990 -0.076 0.000 1.200 52 C CA -1.557 57.387 59.018 -0.122 0.000 1.700 52 C CB 2.184 29.866 27.740 -0.096 0.000 2.275 52 C HN 0.614 nan 8.230 nan 0.000 0.492 53 P HA -0.091 nan 4.420 nan 0.000 0.218 53 P C -0.200 177.120 177.300 0.034 0.000 1.149 53 P CA 1.634 64.775 63.100 0.068 0.000 0.817 53 P CB 0.065 31.828 31.700 0.105 0.000 0.785 54 N N -2.526 116.165 118.700 -0.014 0.000 3.106 54 N HA 0.070 4.810 4.740 0.000 0.000 0.253 54 N C 0.555 176.056 175.510 -0.015 0.000 1.506 54 N CA -0.836 52.212 53.050 -0.003 0.000 0.876 54 N CB 0.279 38.765 38.487 -0.002 0.000 1.452 54 N HN -0.292 nan 8.380 nan 0.000 0.542 55 E N -0.083 120.114 120.200 -0.005 0.000 2.106 55 E HA -0.193 4.157 4.350 0.000 0.000 0.192 55 E C 1.278 177.870 176.600 -0.012 0.000 0.984 55 E CA 0.932 57.330 56.400 -0.004 0.000 0.806 55 E CB 0.061 29.763 29.700 0.003 0.000 0.750 55 E HN 0.536 nan 8.360 nan 0.000 0.458 56 K N 0.551 120.941 120.400 -0.015 0.000 2.009 56 K HA -0.154 4.166 4.320 0.000 0.000 0.210 56 K C 2.068 178.650 176.600 -0.031 0.000 1.049 56 K CA 1.651 57.927 56.287 -0.018 0.000 0.929 56 K CB -0.187 32.303 32.500 -0.018 0.000 0.714 56 K HN 0.098 nan 8.250 nan 0.000 0.440 57 V N 1.419 121.300 119.914 -0.055 0.000 2.295 57 V HA -0.239 3.881 4.120 0.000 0.000 0.246 57 V C 2.567 178.616 176.094 -0.075 0.000 1.049 57 V CA 1.940 64.185 62.300 -0.091 0.000 1.024 57 V CB -0.784 30.940 31.823 -0.166 0.000 0.648 57 V HN 0.494 nan 8.190 nan 0.000 0.447 58 A N -0.361 122.424 122.820 -0.058 0.000 1.908 58 A HA -0.265 4.055 4.320 0.000 0.000 0.218 58 A C 2.310 179.891 177.584 -0.005 0.000 1.181 58 A CA 2.109 54.130 52.037 -0.028 0.000 0.627 58 A CB -0.464 18.527 19.000 -0.014 0.000 0.818 58 A HN 0.534 nan 8.150 nan 0.000 0.445 59 K N -0.541 119.856 120.400 -0.005 0.000 2.057 59 K HA -0.158 4.162 4.320 0.000 0.000 0.207 59 K C 2.037 178.645 176.600 0.013 0.000 1.049 59 K CA 1.591 57.881 56.287 0.005 0.000 0.931 59 K CB -0.202 32.299 32.500 0.003 0.000 0.714 59 K HN 0.632 nan 8.250 nan 0.000 0.440 60 E N 0.736 120.940 120.200 0.007 0.000 2.058 60 E HA -0.189 4.161 4.350 0.000 0.000 0.194 60 E C 2.070 178.706 176.600 0.060 0.000 0.997 60 E CA 1.194 57.607 56.400 0.022 0.000 0.801 60 E CB -0.115 29.587 29.700 0.003 0.000 0.746 60 E HN 0.268 nan 8.360 nan 0.000 0.450 61 I N 0.939 121.543 120.570 0.056 0.000 2.226 61 I HA -0.265 3.905 4.170 0.000 0.000 0.245 61 I C 2.572 178.767 176.117 0.131 0.000 1.100 61 I CA 0.872 62.250 61.300 0.130 0.000 1.374 61 I CB -0.352 37.698 38.000 0.082 0.000 1.057 61 I HN 0.094 nan 8.210 nan 0.000 0.413 62 A N 1.071 123.930 122.820 0.065 0.000 1.865 62 A HA -0.218 4.102 4.320 0.000 0.000 0.217 62 A C 2.423 180.023 177.584 0.027 0.000 1.191 62 A CA 1.554 53.615 52.037 0.039 0.000 0.623 62 A CB -0.611 18.403 19.000 0.022 0.000 0.826 62 A HN 0.300 nan 8.150 nan 0.000 0.444 63 R N -0.605 119.911 120.500 0.027 0.000 2.081 63 R HA -0.117 4.223 4.340 0.000 0.000 0.235 63 R C 2.495 178.792 176.300 -0.004 0.000 1.131 63 R CA 1.286 57.393 56.100 0.011 0.000 0.960 63 R CB -0.630 29.679 30.300 0.014 0.000 0.856 63 R HN 0.542 nan 8.270 nan 0.000 0.436 64 A N 1.330 124.166 122.820 0.026 0.000 1.858 64 A HA -0.145 4.175 4.320 0.000 0.000 0.216 64 A C 2.442 179.904 177.584 -0.203 0.000 1.190 64 A CA 1.926 53.948 52.037 -0.024 0.000 0.617 64 A CB -0.824 18.289 19.000 0.189 0.000 0.827 64 A HN 0.251 nan 8.150 nan 0.000 0.443 65 V N -2.245 117.582 119.914 -0.146 0.000 2.490 65 V HA -0.163 3.957 4.120 0.000 0.000 0.250 65 V C 2.153 178.145 176.094 -0.171 0.000 1.061 65 V CA 2.134 64.300 62.300 -0.223 0.000 1.064 65 V CB -1.287 30.497 31.823 -0.064 0.000 0.670 65 V HN 0.204 nan 8.190 nan 0.000 0.461 66 V N 0.148 119.999 119.914 -0.106 0.000 2.323 66 V HA -0.192 3.928 4.120 0.000 0.000 0.244 66 V C 2.862 178.894 176.094 -0.103 0.000 1.041 66 V CA 2.144 64.390 62.300 -0.091 0.000 1.025 66 V CB -0.616 31.182 31.823 -0.042 0.000 0.656 66 V HN 0.669 nan 8.190 nan 0.000 0.451 67 E N 0.076 120.217 120.200 -0.098 0.000 2.118 67 E HA -0.215 4.135 4.350 0.000 0.000 0.195 67 E C 2.029 178.552 176.600 -0.127 0.000 0.992 67 E CA 1.194 57.538 56.400 -0.093 0.000 0.804 67 E CB -0.246 29.410 29.700 -0.074 0.000 0.741 67 E HN 0.637 nan 8.360 nan 0.000 0.458 68 K N -0.347 119.937 120.400 -0.193 0.000 2.487 68 K HA 0.116 4.436 4.320 0.000 0.000 0.192 68 K C 0.657 177.144 176.600 -0.187 0.000 1.027 68 K CA 0.249 56.402 56.287 -0.222 0.000 1.054 68 K CB 0.121 32.392 32.500 -0.382 0.000 0.824 68 K HN 0.141 nan 8.250 nan 0.000 0.510 69 R N -0.326 120.075 120.500 -0.165 0.000 3.951 69 R HA -0.177 4.163 4.340 0.000 0.000 0.352 69 R C 0.883 177.087 176.300 -0.160 0.000 1.178 69 R CA 0.536 56.543 56.100 -0.155 0.000 0.949 69 R CB -2.578 27.640 30.300 -0.136 0.000 1.452 69 R HN 0.247 nan 8.270 nan 0.000 0.540 70 L N -0.277 120.842 121.223 -0.172 0.000 2.492 70 L HA 0.193 4.533 4.340 0.000 0.000 0.223 70 L C 1.058 177.854 176.870 -0.123 0.000 1.132 70 L CA 1.054 55.807 54.840 -0.144 0.000 0.850 70 L CB 0.201 42.163 42.059 -0.162 0.000 0.966 70 L HN 0.332 nan 8.230 nan 0.000 0.454 71 A N -1.671 121.067 122.820 -0.137 0.000 2.549 71 A HA 0.717 5.037 4.320 0.000 0.000 0.297 71 A C 0.339 177.819 177.584 -0.174 0.000 1.061 71 A CA 0.026 51.985 52.037 -0.130 0.000 0.690 71 A CB 1.136 20.085 19.000 -0.085 0.000 1.287 71 A HN -0.034 nan 8.150 nan 0.000 0.402 72 A N 0.053 122.737 122.820 -0.227 0.000 1.898 72 A HA 0.386 4.706 4.320 0.000 0.000 0.214 72 A C 1.143 178.663 177.584 -0.108 0.000 1.183 72 A CA 1.787 53.600 52.037 -0.373 0.000 0.622 72 A CB -0.960 17.656 19.000 -0.640 0.000 0.824 72 A HN 2.434 nan 8.150 nan 0.000 0.444 73 C N -4.485 114.818 119.300 0.005 0.000 3.275 73 C HA 0.688 5.148 4.460 0.000 0.000 0.340 73 C C -1.177 173.841 174.990 0.046 0.000 1.366 73 C CA -0.944 58.129 59.018 0.092 0.000 1.227 73 C CB 0.985 28.868 27.740 0.238 0.000 1.512 73 C HN 0.354 nan 8.230 nan 0.000 0.461 74 V N 2.615 122.552 119.914 0.039 0.000 2.638 74 V HA 0.532 4.652 4.120 0.000 0.000 0.306 74 V C -1.019 175.080 176.094 0.008 0.000 1.052 74 V CA -0.287 62.015 62.300 0.004 0.000 0.885 74 V CB 1.974 33.796 31.823 -0.001 0.000 0.999 74 V HN 0.890 nan 8.190 nan 0.000 0.424 75 N N 4.373 123.063 118.700 -0.016 0.000 2.421 75 N HA 0.602 5.342 4.740 0.000 0.000 0.285 75 N C -1.019 174.486 175.510 -0.009 0.000 1.027 75 N CA -0.353 52.692 53.050 -0.008 0.000 0.918 75 N CB 2.501 40.981 38.487 -0.013 0.000 1.152 75 N HN 0.513 nan 8.380 nan 0.000 0.485 76 L N 3.063 124.291 121.223 0.007 0.000 2.287 76 L HA 0.534 4.874 4.340 0.000 0.000 0.287 76 L C 0.037 176.923 176.870 0.027 0.000 1.022 76 L CA -0.538 54.311 54.840 0.016 0.000 0.814 76 L CB 1.086 43.154 42.059 0.014 0.000 1.217 76 L HN 0.325 nan 8.230 nan 0.000 0.420 77 I N 5.795 126.391 120.570 0.043 0.000 2.328 77 I HA 0.371 4.541 4.170 0.000 0.000 0.287 77 I C -2.103 174.043 176.117 0.048 0.000 1.012 77 I CA -1.668 59.664 61.300 0.052 0.000 1.195 77 I CB 1.387 39.435 38.000 0.079 0.000 1.350 77 I HN 0.386 nan 8.210 nan 0.000 0.464 78 P HA 0.240 nan 4.420 nan 0.000 0.301 78 P C -0.906 176.415 177.300 0.036 0.000 1.309 78 P CA -0.365 62.755 63.100 0.034 0.000 0.782 78 P CB 0.794 32.510 31.700 0.026 0.000 1.282 79 Q N -1.532 118.289 119.800 0.034 0.000 2.468 79 Q HA -0.108 4.232 4.340 0.000 0.000 0.289 79 Q C -0.276 175.748 176.000 0.040 0.000 1.299 79 Q CA 0.240 56.063 55.803 0.034 0.000 0.838 79 Q CB -1.403 27.352 28.738 0.028 0.000 1.195 79 Q HN 0.393 nan 8.270 nan 0.000 0.456 80 I N 0.723 121.323 120.570 0.049 0.000 2.472 80 I HA 0.185 4.355 4.170 0.000 0.000 0.290 80 I C 0.926 177.080 176.117 0.062 0.000 1.016 80 I CA 0.250 61.584 61.300 0.056 0.000 1.348 80 I CB 1.479 39.518 38.000 0.066 0.000 1.417 80 I HN -0.074 nan 8.210 nan 0.000 0.521 81 T N 4.707 119.298 114.554 0.060 0.000 2.770 81 T HA 0.280 4.630 4.350 0.000 0.000 0.297 81 T C 0.272 175.024 174.700 0.087 0.000 0.997 81 T CA -0.350 61.790 62.100 0.067 0.000 0.949 81 T CB 0.831 69.729 68.868 0.049 0.000 0.941 81 T HN 0.485 nan 8.240 nan 0.000 0.457 82 S N 3.014 118.790 115.700 0.127 0.000 2.525 82 S HA 0.575 5.045 4.470 0.000 0.000 0.278 82 S C -0.108 174.623 174.600 0.220 0.000 1.234 82 S CA -0.608 57.701 58.200 0.182 0.000 1.058 82 S CB 0.281 63.617 63.200 0.227 0.000 0.983 82 S HN 0.540 nan 8.310 nan 0.000 0.495 83 I N 4.729 125.423 120.570 0.208 0.000 2.439 83 I HA 0.450 4.620 4.170 0.000 0.000 0.283 83 I C -0.928 175.316 176.117 0.211 0.000 1.023 83 I CA -0.582 60.793 61.300 0.126 0.000 1.100 83 I CB 0.878 38.912 38.000 0.057 0.000 1.238 83 I HN 0.727 nan 8.210 nan 0.000 0.445 84 Y N 2.770 123.096 120.300 0.043 0.000 2.655 84 Y HA 0.625 5.175 4.550 0.000 0.000 0.336 84 Y C -0.956 174.994 175.900 0.083 0.000 1.154 84 Y CA -1.280 56.852 58.100 0.053 0.000 1.055 84 Y CB 1.000 39.486 38.460 0.044 0.000 1.295 84 Y HN 0.381 nan 8.280 nan 0.000 0.465 85 E N 2.027 122.349 120.200 0.203 0.000 2.216 85 E HA 0.223 4.573 4.350 0.000 0.000 0.279 85 E C -1.885 174.926 176.600 0.353 0.000 0.997 85 E CA -0.832 55.654 56.400 0.143 0.000 0.817 85 E CB 1.249 31.017 29.700 0.114 0.000 1.096 85 E HN 0.764 nan 8.360 nan 0.000 0.393 86 W N 6.134 127.435 121.300 0.000 0.000 3.132 86 W HA 0.206 4.866 4.660 0.000 0.000 0.337 86 W C -0.948 175.575 176.519 0.005 0.000 1.082 86 W CA -0.744 56.632 57.345 0.053 0.000 1.242 86 W CB 0.852 30.375 29.460 0.104 0.000 1.354 86 W HN 0.654 nan 8.180 nan 0.000 0.461 87 K N 4.066 124.034 120.400 -0.721 0.000 3.096 87 K HA -0.221 4.099 4.320 0.000 0.000 0.266 87 K C 0.833 177.245 176.600 -0.314 0.000 1.043 87 K CA 1.305 57.175 56.287 -0.694 0.000 0.758 87 K CB -1.563 30.380 32.500 -0.929 0.000 1.260 87 K HN 1.142 nan 8.250 nan 0.000 0.481 88 G N -1.904 106.788 108.800 -0.179 0.000 2.284 88 G HA2 -0.427 3.533 3.960 0.000 0.000 0.261 88 G HA3 -0.427 3.533 3.960 0.000 0.000 0.261 88 G C 0.231 175.088 174.900 -0.072 0.000 0.997 88 G CA 1.269 46.308 45.100 -0.101 0.000 0.621 88 G HN 0.809 nan 8.290 nan 0.000 0.534 89 K N 0.198 120.548 120.400 -0.082 0.000 2.098 89 K HA 0.851 5.171 4.320 0.000 0.000 0.258 89 K C 0.102 176.675 176.600 -0.044 0.000 0.973 89 K CA -0.343 55.910 56.287 -0.056 0.000 0.898 89 K CB 0.965 nan 32.500 nan 0.000 1.057 89 K HN 0.625 nan 8.250 nan 0.000 0.447 90 I N 2.605 123.141 120.570 -0.056 0.000 2.325 90 I HA 0.178 4.348 4.170 0.000 0.000 0.291 90 I C 0.393 176.419 176.117 -0.150 0.000 1.019 90 I CA -0.422 60.823 61.300 -0.092 0.000 1.302 90 I CB 1.312 39.277 38.000 -0.058 0.000 1.401 90 I HN 0.664 nan 8.210 nan 0.000 0.485 91 E N 6.319 126.325 120.200 -0.323 0.000 2.227 91 E HA 0.454 4.804 4.350 0.000 0.000 0.268 91 E C -0.889 175.511 176.600 -0.333 0.000 0.990 91 E CA -0.593 55.589 56.400 -0.364 0.000 0.856 91 E CB 2.015 31.405 29.700 -0.516 0.000 1.159 91 E HN 0.509 nan 8.360 nan 0.000 0.401 92 E N 1.475 121.584 120.200 -0.152 0.000 2.224 92 E HA 0.349 4.699 4.350 0.000 0.000 0.265 92 E C -1.274 175.340 176.600 0.024 0.000 0.878 92 E CA -0.659 55.715 56.400 -0.043 0.000 0.759 92 E CB 1.665 31.356 29.700 -0.016 0.000 1.164 92 E HN 0.220 nan 8.360 nan 0.000 0.414 93 D N 1.255 121.717 120.400 0.103 0.000 2.527 93 D HA 0.387 5.027 4.640 0.000 0.000 0.233 93 D C -0.418 175.946 176.300 0.106 0.000 1.063 93 D CA -0.470 53.603 54.000 0.122 0.000 0.880 93 D CB 1.802 42.718 40.800 0.194 0.000 1.457 93 D HN 0.543 nan 8.370 nan 0.000 0.475 94 S N 1.243 116.994 115.700 0.085 0.000 2.499 94 S HA 0.472 4.942 4.470 0.000 0.000 0.275 94 S C 0.248 174.901 174.600 0.087 0.000 1.257 94 S CA -0.150 58.094 58.200 0.073 0.000 1.050 94 S CB 0.515 nan 63.200 nan 0.000 0.937 94 S HN 0.264 nan 8.310 nan 0.000 0.490 95 E N 0.913 121.163 120.200 0.083 0.000 2.456 95 E HA 0.685 5.035 4.350 0.000 0.000 0.276 95 E C -1.386 175.250 176.600 0.060 0.000 0.981 95 E CA -0.820 55.630 56.400 0.083 0.000 0.814 95 E CB 1.881 31.646 29.700 0.107 0.000 1.382 95 E HN 0.370 nan 8.360 nan 0.000 0.459 96 V N 1.490 121.433 119.914 0.048 0.000 2.656 96 V HA 0.358 4.478 4.120 0.000 0.000 0.307 96 V C -0.888 175.238 176.094 0.052 0.000 1.051 96 V CA -0.849 61.476 62.300 0.042 0.000 0.893 96 V CB 1.937 33.774 31.823 0.023 0.000 0.999 96 V HN 0.430 nan 8.190 nan 0.000 0.426 97 L N 5.146 126.410 121.223 0.069 0.000 2.322 97 L HA 0.671 5.011 4.340 0.000 0.000 0.281 97 L C -0.349 176.569 176.870 0.080 0.000 1.014 97 L CA -0.132 54.769 54.840 0.102 0.000 0.815 97 L CB 1.550 43.699 42.059 0.151 0.000 1.247 97 L HN 0.641 nan 8.230 nan 0.000 0.421 98 M N 5.818 125.454 119.600 0.059 0.000 2.238 98 M HA 0.433 4.913 4.480 0.000 0.000 0.350 98 M C -0.520 175.701 176.300 -0.132 0.000 1.138 98 M CA -0.111 55.182 55.300 -0.012 0.000 1.040 98 M CB 1.634 34.227 32.600 -0.011 0.000 1.639 98 M HN 0.573 nan 8.290 nan 0.000 0.451 99 M N 5.084 124.547 119.600 -0.228 0.000 2.047 99 M HA 0.499 4.979 4.480 0.000 0.000 0.342 99 M C -1.570 174.557 176.300 -0.288 0.000 1.058 99 M CA -0.358 54.628 55.300 -0.523 0.000 0.991 99 M CB 0.462 32.758 32.600 -0.507 0.000 1.474 99 M HN 0.642 nan 8.290 nan 0.000 0.419 100 I N 4.977 125.386 120.570 -0.267 0.000 2.321 100 I HA 0.307 4.477 4.170 0.000 0.000 0.291 100 I C -0.506 175.548 176.117 -0.105 0.000 0.998 100 I CA -0.633 60.591 61.300 -0.128 0.000 1.227 100 I CB 1.397 39.346 38.000 -0.084 0.000 1.368 100 I HN 0.548 nan 8.210 nan 0.000 0.466 101 K N 4.324 124.696 120.400 -0.047 0.000 2.240 101 K HA 0.635 4.955 4.320 0.000 0.000 0.271 101 K C -0.346 176.224 176.600 -0.051 0.000 1.018 101 K CA -0.330 55.951 56.287 -0.011 0.000 0.874 101 K CB 1.838 34.391 32.500 0.088 0.000 1.098 101 K HN 0.547 nan 8.250 nan 0.000 0.458 102 T N 0.800 115.323 114.554 -0.051 0.000 2.762 102 T HA 0.189 4.539 4.350 0.000 0.000 0.301 102 T C -1.287 173.381 174.700 -0.054 0.000 1.299 102 T CA -0.751 61.299 62.100 -0.084 0.000 1.005 102 T CB 1.002 69.824 68.868 -0.077 0.000 1.377 102 T HN 0.535 nan 8.240 nan 0.000 0.504 103 Q N 0.992 120.750 119.800 -0.069 0.000 2.392 103 Q HA 0.216 4.556 4.340 0.000 0.000 0.262 103 Q C 0.964 176.956 176.000 -0.014 0.000 1.003 103 Q CA -0.029 55.753 55.803 -0.034 0.000 0.888 103 Q CB 0.855 29.562 28.738 -0.053 0.000 1.260 103 Q HN 0.677 nan 8.270 nan 0.000 0.435 104 S N 0.678 116.382 115.700 0.007 0.000 2.402 104 S HA -0.146 4.324 4.470 0.000 0.000 0.229 104 S C 1.895 176.493 174.600 -0.002 0.000 1.021 104 S CA 1.221 59.427 58.200 0.010 0.000 0.974 104 S CB -0.053 63.158 63.200 0.019 0.000 0.800 104 S HN 0.790 nan 8.310 nan 0.000 0.484 105 S N 1.802 117.496 115.700 -0.012 0.000 2.442 105 S HA 0.057 4.527 4.470 0.000 0.000 0.236 105 S C 1.525 176.114 174.600 -0.019 0.000 1.007 105 S CA 0.697 58.887 58.200 -0.016 0.000 0.965 105 S CB -0.535 62.653 63.200 -0.022 0.000 0.773 105 S HN 0.443 nan 8.310 nan 0.000 0.504 106 L N 0.911 122.119 121.223 -0.025 0.000 2.558 106 L HA 0.171 4.511 4.340 0.000 0.000 0.225 106 L C 2.187 179.048 176.870 -0.015 0.000 1.128 106 L CA -0.016 54.806 54.840 -0.029 0.000 0.868 106 L CB -0.251 41.778 42.059 -0.050 0.000 1.006 106 L HN 0.187 nan 8.230 nan 0.000 0.454 107 V N 0.865 120.775 119.914 -0.006 0.000 2.332 107 V HA -0.180 3.940 4.120 0.000 0.000 0.248 107 V C -0.144 175.956 176.094 0.010 0.000 1.055 107 V CA 2.008 64.311 62.300 0.004 0.000 1.038 107 V CB -1.397 30.433 31.823 0.011 0.000 0.651 107 V HN 0.371 nan 8.190 nan 0.000 0.450 108 P HA -0.143 nan 4.420 nan 0.000 0.215 108 P C 1.689 179.001 177.300 0.020 0.000 1.153 108 P CA 2.054 65.161 63.100 0.011 0.000 0.853 108 P CB -0.159 31.545 31.700 0.006 0.000 0.788 109 A N -0.721 122.108 122.820 0.015 0.000 1.930 109 A HA -0.160 4.160 4.320 0.000 0.000 0.217 109 A C 2.143 179.761 177.584 0.057 0.000 1.175 109 A CA 1.354 53.407 52.037 0.026 0.000 0.627 109 A CB -1.656 17.344 19.000 0.000 0.000 0.815 109 A HN 0.151 nan 8.150 nan 0.000 0.443 110 L N -0.133 121.115 121.223 0.041 0.000 2.017 110 L HA -0.129 4.211 4.340 0.000 0.000 0.208 110 L C 2.459 179.393 176.870 0.107 0.000 1.073 110 L CA 2.855 57.737 54.840 0.072 0.000 0.745 110 L CB -1.065 41.012 42.059 0.030 0.000 0.894 110 L HN 0.367 nan 8.230 nan 0.000 0.432 111 T N -0.511 114.077 114.554 0.056 0.000 2.708 111 T HA -0.164 4.186 4.350 0.000 0.000 0.266 111 T C 1.506 176.225 174.700 0.032 0.000 1.037 111 T CA 1.486 63.605 62.100 0.031 0.000 1.146 111 T CB -0.407 68.468 68.868 0.012 0.000 0.865 111 T HN 0.389 nan 8.240 nan 0.000 0.435 112 D N 0.531 120.961 120.400 0.050 0.000 2.104 112 D HA -0.077 4.564 4.640 0.000 0.000 0.194 112 D C 1.697 178.037 176.300 0.067 0.000 0.994 112 D CA 0.858 54.887 54.000 0.048 0.000 0.830 112 D CB -0.530 40.304 40.800 0.057 0.000 0.959 112 D HN 0.385 nan 8.370 nan 0.000 0.452 113 F N 1.240 121.183 119.950 -0.012 0.000 2.102 113 F HA -0.235 4.292 4.527 0.000 0.000 0.298 113 F C 2.235 178.035 175.800 -0.000 0.000 1.105 113 F CA 1.152 59.147 58.000 -0.009 0.000 1.239 113 F CB -0.128 38.864 39.000 -0.014 0.000 0.991 113 F HN -0.209 nan 8.300 nan 0.000 0.474 114 V N 0.266 120.137 119.914 -0.072 0.000 2.295 114 V HA -0.291 3.829 4.120 0.000 0.000 0.246 114 V C 2.623 178.619 176.094 -0.164 0.000 1.049 114 V CA 2.027 64.237 62.300 -0.150 0.000 1.024 114 V CB -1.109 30.707 31.823 -0.013 0.000 0.648 114 V HN 0.327 nan 8.190 nan 0.000 0.447 115 R N 0.607 121.039 120.500 -0.114 0.000 2.112 115 R HA -0.242 4.098 4.340 0.000 0.000 0.242 115 R C 2.828 179.064 176.300 -0.106 0.000 1.137 115 R CA 2.274 58.321 56.100 -0.089 0.000 0.944 115 R CB -1.304 28.963 30.300 -0.056 0.000 0.857 115 R HN 0.921 nan 8.270 nan 0.000 0.435 116 S N -0.114 115.489 115.700 -0.161 0.000 2.383 116 S HA -0.133 4.337 4.470 0.000 0.000 0.229 116 S C 2.010 176.484 174.600 -0.209 0.000 1.030 116 S CA 1.736 59.837 58.200 -0.165 0.000 1.002 116 S CB -0.364 62.743 63.200 -0.155 0.000 0.829 116 S HN 0.617 nan 8.310 nan 0.000 0.467 117 V N -2.757 116.951 119.914 -0.343 0.000 3.661 117 V HA 0.361 4.481 4.120 0.000 0.000 0.271 117 V C 1.007 176.997 176.094 -0.172 0.000 1.315 117 V CA -0.360 61.763 62.300 -0.294 0.000 1.072 117 V CB -1.088 30.452 31.823 -0.473 0.000 0.830 117 V HN 0.548 nan 8.190 nan 0.000 0.443 118 H N 2.214 121.150 119.070 -0.222 0.000 2.815 118 H HA 0.197 4.753 4.556 -0.000 0.000 0.350 118 H C -1.525 173.739 175.328 -0.106 0.000 1.080 118 H CA -0.681 55.259 56.048 -0.179 0.000 1.433 118 H CB 2.043 31.694 29.762 -0.186 0.000 1.432 118 H HN 0.154 nan 8.280 nan 0.000 0.592 119 P HA -0.127 nan 4.420 nan 0.000 0.216 119 P C -0.111 177.320 177.300 0.219 0.000 1.153 119 P CA 1.041 64.120 63.100 -0.035 0.000 0.848 119 P CB 0.022 31.676 31.700 -0.077 0.000 0.787 120 Y N 0.407 120.804 120.300 0.161 0.000 2.457 120 Y HA 0.003 4.553 4.550 0.000 0.000 0.341 120 Y C 2.013 177.934 175.900 0.034 0.000 1.240 120 Y CA -0.936 57.225 58.100 0.102 0.000 1.437 120 Y CB -0.130 38.412 38.460 0.136 0.000 1.328 120 Y HN -0.048 nan 8.280 nan 0.000 0.588 121 E N 1.197 121.461 120.200 0.107 0.000 2.047 121 E HA -0.049 4.301 4.350 0.000 0.000 0.191 121 E C -0.138 176.480 176.600 0.030 0.000 0.987 121 E CA 1.023 57.445 56.400 0.037 0.000 0.799 121 E CB -0.024 29.666 29.700 -0.016 0.000 0.752 121 E HN 0.262 nan 8.360 nan 0.000 0.449 122 V N 1.680 121.605 119.914 0.019 0.000 2.293 122 V HA 0.392 4.512 4.120 0.000 0.000 0.275 122 V C -0.150 175.939 176.094 -0.009 0.000 1.021 122 V CA -0.649 61.644 62.300 -0.011 0.000 0.815 122 V CB 0.958 32.760 31.823 -0.035 0.000 1.025 122 V HN 0.108 nan 8.190 nan 0.000 0.448 123 A N 3.779 126.533 122.820 -0.111 0.000 2.366 123 A HA 0.443 4.763 4.320 0.000 0.000 0.272 123 A C 0.339 177.791 177.584 -0.219 0.000 1.135 123 A CA -0.335 51.498 52.037 -0.339 0.000 0.804 123 A CB 0.295 18.913 19.000 -0.637 0.000 1.064 123 A HN 0.845 nan 8.150 nan 0.000 0.499 124 E N 2.199 122.282 120.200 -0.195 0.000 2.220 124 E HA 0.367 4.717 4.350 0.000 0.000 0.272 124 E C -1.284 175.258 176.600 -0.096 0.000 1.099 124 E CA -0.008 56.333 56.400 -0.099 0.000 0.907 124 E CB 0.307 29.981 29.700 -0.043 0.000 1.022 124 E HN 0.349 nan 8.360 nan 0.000 0.428 125 V N 7.386 127.269 119.914 -0.052 0.000 2.488 125 V HA 0.341 4.461 4.120 0.000 0.000 0.293 125 V C -0.186 175.924 176.094 0.027 0.000 1.027 125 V CA -0.735 61.558 62.300 -0.012 0.000 0.862 125 V CB 0.948 32.753 31.823 -0.030 0.000 1.008 125 V HN 0.581 nan 8.190 nan 0.000 0.428 126 I N 1.701 122.319 120.570 0.079 0.000 2.498 126 I HA 1.015 5.185 4.170 0.000 0.000 0.290 126 I C -0.142 176.063 176.117 0.146 0.000 1.032 126 I CA -0.859 60.496 61.300 0.093 0.000 1.073 126 I CB 2.181 40.226 38.000 0.076 0.000 1.251 126 I HN 0.545 nan 8.210 nan 0.000 0.426 127 A N 7.520 130.403 122.820 0.105 0.000 2.303 127 A HA 0.849 5.169 4.320 0.000 0.000 0.320 127 A C -0.796 176.858 177.584 0.116 0.000 1.192 127 A CA -0.598 51.504 52.037 0.108 0.000 0.821 127 A CB 1.018 20.056 19.000 0.064 0.000 1.188 127 A HN 0.794 nan 8.150 nan 0.000 0.492 128 L N 4.361 125.675 121.223 0.152 0.000 2.322 128 L HA 0.511 4.851 4.340 0.000 0.000 0.281 128 L C -2.221 174.720 176.870 0.119 0.000 1.014 128 L CA -2.034 52.890 54.840 0.139 0.000 0.815 128 L CB 2.498 44.675 42.059 0.197 0.000 1.247 128 L HN 0.508 nan 8.230 nan 0.000 0.421 129 P HA 0.162 nan 4.420 nan 0.000 0.285 129 P C -0.756 176.619 177.300 0.124 0.000 1.259 129 P CA -0.379 62.781 63.100 0.100 0.000 0.794 129 P CB 1.751 33.497 31.700 0.077 0.000 0.940 130 V N 4.027 124.037 119.914 0.161 0.000 2.368 130 V HA 0.083 4.203 4.120 0.000 0.000 0.266 130 V C 1.837 178.084 176.094 0.255 0.000 1.045 130 V CA 0.212 62.625 62.300 0.188 0.000 0.899 130 V CB 0.363 32.299 31.823 0.189 0.000 1.006 130 V HN 0.685 nan 8.190 nan 0.000 0.470 131 E N 3.709 124.024 120.200 0.192 0.000 2.076 131 E HA -0.015 4.335 4.350 0.000 0.000 0.190 131 E C 0.456 177.219 176.600 0.271 0.000 0.979 131 E CA 0.821 57.337 56.400 0.194 0.000 0.807 131 E CB 0.423 30.193 29.700 0.117 0.000 0.761 131 E HN 0.815 nan 8.360 nan 0.000 0.454 132 Q N -1.730 118.188 119.800 0.196 0.000 2.544 132 Q HA 0.660 5.000 4.340 0.000 0.000 0.291 132 Q C -0.612 175.419 176.000 0.052 0.000 1.068 132 Q CA -0.690 55.204 55.803 0.151 0.000 0.785 132 Q CB 2.584 31.385 28.738 0.104 0.000 1.481 132 Q HN 0.196 nan 8.270 nan 0.000 0.430 133 G N 0.650 109.451 108.800 0.002 0.000 2.325 133 G HA2 0.116 4.076 3.960 0.000 0.000 0.295 133 G HA3 0.116 4.076 3.960 0.000 0.000 0.295 133 G C -1.774 173.126 174.900 -0.001 0.000 1.274 133 G CA -0.943 44.142 45.100 -0.025 0.000 0.857 133 G HN 0.428 nan 8.290 nan 0.000 0.499 134 N N 0.270 118.975 118.700 0.009 0.000 2.399 134 N HA 0.248 4.988 4.740 0.000 0.000 0.259 134 N C 1.047 176.616 175.510 0.099 0.000 1.160 134 N CA -0.409 52.675 53.050 0.057 0.000 0.946 134 N CB 0.159 38.661 38.487 0.025 0.000 1.156 134 N HN 0.466 nan 8.380 nan 0.000 0.489 135 F N 6.560 126.501 119.950 -0.014 0.000 2.091 135 F HA -0.065 4.462 4.527 -0.000 0.000 0.299 135 F C -0.858 174.963 175.800 0.035 0.000 1.103 135 F CA 1.165 59.155 58.000 -0.016 0.000 1.228 135 F CB -0.615 38.399 39.000 0.024 0.000 0.984 135 F HN 0.508 nan 8.300 nan 0.000 0.477 136 P HA -0.251 nan 4.420 nan 0.000 0.216 136 P C 1.280 178.534 177.300 -0.077 0.000 1.153 136 P CA 1.964 64.977 63.100 -0.146 0.000 0.858 136 P CB -0.444 31.265 31.700 0.016 0.000 0.789 137 Y N 0.263 120.508 120.300 -0.092 0.000 2.163 137 Y HA -0.160 4.390 4.550 -0.000 0.000 0.288 137 Y C 2.088 178.009 175.900 0.036 0.000 1.136 137 Y CA 1.423 59.526 58.100 0.006 0.000 1.147 137 Y CB -0.924 37.521 38.460 -0.024 0.000 0.987 137 Y HN -0.229 nan 8.280 nan 0.000 0.509 138 L N 0.120 121.300 121.223 -0.072 0.000 2.083 138 L HA -0.260 4.080 4.340 0.000 0.000 0.209 138 L C 2.648 179.368 176.870 -0.251 0.000 1.083 138 L CA 1.770 56.477 54.840 -0.221 0.000 0.752 138 L CB -0.667 41.127 42.059 -0.442 0.000 0.899 138 L HN 0.315 nan 8.230 nan 0.000 0.433 139 Q N -0.662 118.903 119.800 -0.391 0.000 2.124 139 Q HA -0.263 4.077 4.340 0.000 0.000 0.202 139 Q C 2.128 178.011 176.000 -0.195 0.000 0.977 139 Q CA 1.905 57.485 55.803 -0.372 0.000 0.850 139 Q CB -0.220 28.122 28.738 -0.661 0.000 0.901 139 Q HN 0.557 nan 8.270 nan 0.000 0.429 140 W N -0.039 121.061 121.300 -0.333 0.000 2.358 140 W HA -0.182 4.478 4.660 0.000 0.000 0.303 140 W C 1.666 178.006 176.519 -0.299 0.000 1.208 140 W CA 1.329 58.503 57.345 -0.285 0.000 1.274 140 W CB -0.348 28.941 29.460 -0.285 0.000 1.138 140 W HN -0.086 nan 8.180 nan 0.000 0.515 141 V N 1.508 121.093 119.914 -0.548 0.000 2.332 141 V HA -0.324 3.796 4.120 0.000 0.000 0.248 141 V C 2.636 178.432 176.094 -0.497 0.000 1.055 141 V CA 2.402 64.291 62.300 -0.685 0.000 1.038 141 V CB -1.014 30.558 31.823 -0.418 0.000 0.651 141 V HN 0.256 nan 8.190 nan 0.000 0.450 142 R N -0.220 120.089 120.500 -0.318 0.000 2.062 142 R HA -0.188 4.152 4.340 0.000 0.000 0.231 142 R C 2.578 178.728 176.300 -0.250 0.000 1.136 142 R CA 1.987 57.958 56.100 -0.215 0.000 0.948 142 R CB -0.493 29.740 30.300 -0.110 0.000 0.845 142 R HN 0.593 nan 8.270 nan 0.000 0.430 143 Q N 0.278 119.914 119.800 -0.273 0.000 2.045 143 Q HA -0.138 4.202 4.340 0.000 0.000 0.206 143 Q C 2.092 177.922 176.000 -0.284 0.000 0.991 143 Q CA 2.370 58.036 55.803 -0.229 0.000 0.851 143 Q CB -1.354 nan 28.738 nan 0.000 0.911 143 Q HN 0.486 nan 8.270 nan 0.000 0.418 144 V N -1.618 118.005 119.914 -0.485 0.000 3.573 144 V HA 0.090 4.210 4.120 0.000 0.000 0.270 144 V C 1.675 177.564 176.094 -0.343 0.000 1.221 144 V CA 1.734 63.770 62.300 -0.441 0.000 1.163 144 V CB -0.608 30.811 31.823 -0.674 0.000 0.847 144 V HN 0.797 nan 8.190 nan 0.000 0.468 145 T N -4.453 109.918 114.554 -0.305 0.000 3.040 145 T HA 0.293 4.643 4.350 0.000 0.000 0.266 145 T C 0.606 175.212 174.700 -0.156 0.000 1.005 145 T CA -0.325 61.642 62.100 -0.221 0.000 0.906 145 T CB 0.253 68.989 68.868 -0.221 0.000 1.082 145 T HN 0.413 nan 8.240 nan 0.000 0.531 146 E N 0.000 120.113 120.200 -0.145 0.000 2.725 146 E HA 0.000 4.350 4.350 0.000 0.000 0.291 146 E CA 0.000 56.339 56.400 -0.101 0.000 0.976 146 E CB 0.000 29.647 29.700 -0.088 0.000 0.812 146 E HN 0.000 nan 8.360 nan 0.000 0.440