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_B 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 0.000 175.935 175.900 0.058 0.000 1.272 40 Y CA 0.000 58.175 58.100 0.125 0.000 1.940 40 Y CB 0.000 38.602 38.460 0.237 0.000 1.050 41 V N 8.209 127.769 119.914 -0.590 0.000 2.427 41 V HA 0.256 4.376 4.120 0.000 0.000 0.268 41 V C -2.055 173.498 176.094 -0.901 0.000 1.046 41 V CA -1.627 60.350 62.300 -0.538 0.000 0.970 41 V CB 0.667 32.303 31.823 -0.312 0.000 1.001 41 V HN 0.563 nan 8.190 nan 0.000 0.476 42 P HA 0.092 nan 4.420 nan 0.000 0.261 42 P C 0.996 178.186 177.300 -0.184 0.000 1.173 42 P CA 1.495 64.445 63.100 -0.249 0.000 0.760 42 P CB 0.406 32.069 31.700 -0.062 0.000 0.783 43 G N 2.647 111.432 108.800 -0.025 0.000 2.162 43 G HA2 -0.309 3.651 3.960 0.000 0.000 0.260 43 G HA3 -0.309 3.651 3.960 0.000 0.000 0.260 43 G C 1.064 175.973 174.900 0.014 0.000 0.976 43 G CA 0.584 45.706 45.100 0.038 0.000 0.655 43 G HN 0.606 nan 8.290 nan 0.000 0.533 44 S N -1.654 114.011 115.700 -0.059 0.000 2.496 44 S HA 0.484 4.954 4.470 0.000 0.000 0.224 44 S C 0.853 175.518 174.600 0.108 0.000 0.996 44 S CA 0.774 58.960 58.200 -0.024 0.000 0.927 44 S CB 0.647 63.768 63.200 -0.131 0.000 0.774 44 S HN 0.824 nan 8.310 nan 0.000 0.524 45 V N 1.886 121.953 119.914 0.256 0.000 2.547 45 V HA 0.625 4.745 4.120 0.000 0.000 0.299 45 V C -0.194 175.984 176.094 0.140 0.000 1.040 45 V CA -0.537 61.876 62.300 0.188 0.000 0.913 45 V CB 1.748 33.693 31.823 0.203 0.000 0.992 45 V HN 0.366 nan 8.190 nan 0.000 0.449 46 S N 2.093 117.837 115.700 0.073 0.000 2.568 46 S HA 0.831 5.301 4.470 0.000 0.000 0.293 46 S C -0.323 174.291 174.600 0.022 0.000 1.089 46 S CA -0.542 57.692 58.200 0.057 0.000 0.945 46 S CB 1.933 65.156 63.200 0.039 0.000 1.077 46 S HN 1.041 nan 8.310 nan 0.000 0.485 47 A N 1.424 124.251 122.820 0.013 0.000 2.267 47 A HA 0.767 5.087 4.320 0.000 0.000 0.315 47 A C -0.102 177.404 177.584 -0.130 0.000 1.297 47 A CA -0.656 51.329 52.037 -0.086 0.000 0.865 47 A CB 0.107 19.056 19.000 -0.085 0.000 1.165 47 A HN 0.977 nan 8.150 nan 0.000 0.513 48 A N 2.379 125.092 122.820 -0.179 0.000 2.305 48 A HA 0.781 5.101 4.320 0.000 0.000 0.322 48 A C -0.893 176.544 177.584 -0.245 0.000 1.187 48 A CA -0.322 51.653 52.037 -0.104 0.000 0.825 48 A CB 0.196 19.169 19.000 -0.046 0.000 1.164 48 A HN 0.666 nan 8.150 nan 0.000 0.498 49 F N 1.753 121.706 119.950 0.005 0.000 2.427 49 F HA 0.538 5.065 4.527 0.000 0.000 0.346 49 F C -0.011 175.778 175.800 -0.019 0.000 1.120 49 F CA -0.328 57.672 58.000 0.001 0.000 1.033 49 F CB 2.266 41.270 39.000 0.006 0.000 1.126 49 F HN 0.277 nan 8.300 nan 0.000 0.462 50 V N 2.369 122.362 119.914 0.132 0.000 2.577 50 V HA 0.408 4.528 4.120 0.000 0.000 0.303 50 V C -0.377 175.749 176.094 0.052 0.000 1.042 50 V CA -0.841 61.479 62.300 0.033 0.000 0.872 50 V CB 2.052 33.854 31.823 -0.034 0.000 0.998 50 V HN 0.734 nan 8.190 nan 0.000 0.423 51 T N 3.689 118.258 114.554 0.025 0.000 2.806 51 T HA 0.491 4.841 4.350 0.000 0.000 0.290 51 T C -0.263 174.485 174.700 0.080 0.000 0.966 51 T CA -0.190 61.952 62.100 0.071 0.000 1.060 51 T CB 0.753 69.682 68.868 0.102 0.000 0.927 51 T HN 0.750 nan 8.240 nan 0.000 0.485 52 C N 4.985 124.323 119.300 0.064 0.000 2.707 52 C HA 0.493 4.953 4.460 0.000 0.000 0.313 52 C C -1.088 173.888 174.990 -0.023 0.000 1.209 52 C CA -1.588 57.410 59.018 -0.034 0.000 1.635 52 C CB 2.246 29.971 27.740 -0.025 0.000 2.206 52 C HN 0.615 nan 8.230 nan 0.000 0.485 53 P HA -0.080 nan 4.420 nan 0.000 0.221 53 P C -0.197 177.127 177.300 0.040 0.000 1.150 53 P CA 1.637 64.782 63.100 0.075 0.000 0.800 53 P CB 0.092 31.828 31.700 0.061 0.000 0.787 54 N N -2.325 116.371 118.700 -0.006 0.000 3.106 54 N HA 0.046 4.786 4.740 0.000 0.000 0.253 54 N C 0.549 176.056 175.510 -0.004 0.000 1.506 54 N CA -0.797 52.255 53.050 0.004 0.000 0.876 54 N CB 0.266 38.754 38.487 0.001 0.000 1.452 54 N HN -0.279 nan 8.380 nan 0.000 0.542 55 E N -0.547 119.656 120.200 0.004 0.000 2.072 55 E HA -0.166 4.184 4.350 0.000 0.000 0.191 55 E C 1.896 178.495 176.600 -0.002 0.000 0.985 55 E CA 2.128 58.531 56.400 0.006 0.000 0.801 55 E CB -0.167 29.539 29.700 0.011 0.000 0.750 55 E HN 0.629 nan 8.360 nan 0.000 0.452 56 K N 0.499 120.894 120.400 -0.008 0.000 2.032 56 K HA -0.118 4.202 4.320 0.000 0.000 0.209 56 K C 2.141 178.728 176.600 -0.023 0.000 1.048 56 K CA 1.707 57.987 56.287 -0.012 0.000 0.927 56 K CB -1.308 31.183 32.500 -0.015 0.000 0.712 56 K HN 0.102 nan 8.250 nan 0.000 0.441 57 V N 0.885 120.772 119.914 -0.044 0.000 2.295 57 V HA -0.181 3.939 4.120 0.000 0.000 0.246 57 V C 2.940 179.007 176.094 -0.046 0.000 1.049 57 V CA 1.908 64.165 62.300 -0.072 0.000 1.024 57 V CB -0.805 30.932 31.823 -0.143 0.000 0.648 57 V HN 0.697 nan 8.190 nan 0.000 0.447 58 A N -0.269 122.533 122.820 -0.029 0.000 1.883 58 A HA -0.259 4.061 4.320 0.000 0.000 0.217 58 A C 2.304 179.896 177.584 0.014 0.000 1.186 58 A CA 2.080 54.117 52.037 0.000 0.000 0.624 58 A CB -0.458 18.548 19.000 0.011 0.000 0.822 58 A HN 0.539 nan 8.150 nan 0.000 0.444 59 K N -0.537 119.869 120.400 0.010 0.000 2.057 59 K HA -0.158 4.162 4.320 0.000 0.000 0.207 59 K C 2.017 178.631 176.600 0.023 0.000 1.049 59 K CA 1.568 57.866 56.287 0.017 0.000 0.931 59 K CB -0.204 32.304 32.500 0.013 0.000 0.714 59 K HN 0.630 nan 8.250 nan 0.000 0.440 60 E N 0.806 121.016 120.200 0.016 0.000 2.058 60 E HA -0.178 4.172 4.350 0.000 0.000 0.194 60 E C 2.057 178.694 176.600 0.061 0.000 0.997 60 E CA 1.165 57.581 56.400 0.027 0.000 0.801 60 E CB -0.114 29.590 29.700 0.006 0.000 0.746 60 E HN 0.253 nan 8.360 nan 0.000 0.450 61 I N 0.926 121.529 120.570 0.055 0.000 2.226 61 I HA -0.271 3.899 4.170 0.000 0.000 0.245 61 I C 2.542 178.741 176.117 0.137 0.000 1.100 61 I CA 0.905 62.272 61.300 0.111 0.000 1.374 61 I CB -0.339 37.701 38.000 0.066 0.000 1.057 61 I HN 0.097 nan 8.210 nan 0.000 0.413 62 A N 1.063 123.928 122.820 0.075 0.000 1.865 62 A HA -0.233 4.087 4.320 0.000 0.000 0.217 62 A C 2.422 180.033 177.584 0.046 0.000 1.191 62 A CA 1.707 53.776 52.037 0.054 0.000 0.623 62 A CB -0.664 18.357 19.000 0.035 0.000 0.826 62 A HN 0.309 nan 8.150 nan 0.000 0.444 63 R N -0.652 119.875 120.500 0.044 0.000 2.091 63 R HA -0.112 4.228 4.340 0.000 0.000 0.238 63 R C 2.512 178.826 176.300 0.022 0.000 1.136 63 R CA 1.230 57.347 56.100 0.029 0.000 0.959 63 R CB -0.527 29.790 30.300 0.028 0.000 0.856 63 R HN 0.541 nan 8.270 nan 0.000 0.437 64 A N 1.148 124.009 122.820 0.068 0.000 1.858 64 A HA -0.157 4.163 4.320 0.000 0.000 0.216 64 A C 2.422 179.935 177.584 -0.119 0.000 1.190 64 A CA 1.952 54.020 52.037 0.053 0.000 0.617 64 A CB -0.883 18.306 19.000 0.314 0.000 0.827 64 A HN 0.255 nan 8.150 nan 0.000 0.443 65 V N -2.131 117.752 119.914 -0.051 0.000 2.490 65 V HA -0.181 3.939 4.120 0.000 0.000 0.250 65 V C 2.176 178.179 176.094 -0.152 0.000 1.061 65 V CA 2.173 64.373 62.300 -0.166 0.000 1.064 65 V CB -1.385 30.431 31.823 -0.011 0.000 0.670 65 V HN 0.214 nan 8.190 nan 0.000 0.461 66 V N 0.394 120.255 119.914 -0.088 0.000 2.323 66 V HA -0.209 3.911 4.120 0.000 0.000 0.244 66 V C 2.716 178.751 176.094 -0.099 0.000 1.041 66 V CA 2.321 64.570 62.300 -0.085 0.000 1.025 66 V CB -0.711 31.089 31.823 -0.039 0.000 0.656 66 V HN 0.635 nan 8.190 nan 0.000 0.451 67 E N 0.289 120.436 120.200 -0.088 0.000 2.110 67 E HA -0.210 4.140 4.350 0.000 0.000 0.193 67 E C 1.887 178.412 176.600 -0.124 0.000 0.988 67 E CA 0.991 57.340 56.400 -0.086 0.000 0.804 67 E CB 0.050 29.712 29.700 -0.064 0.000 0.745 67 E HN 0.499 nan 8.360 nan 0.000 0.458 68 K N -0.821 119.464 120.400 -0.192 0.000 2.487 68 K HA 0.030 4.350 4.320 0.000 0.000 0.192 68 K C 0.988 177.469 176.600 -0.199 0.000 1.027 68 K CA 0.772 56.919 56.287 -0.234 0.000 1.054 68 K CB 0.384 32.635 32.500 -0.416 0.000 0.824 68 K HN 0.139 nan 8.250 nan 0.000 0.510 69 R N 0.417 120.815 120.500 -0.170 0.000 3.951 69 R HA -0.170 4.170 4.340 0.000 0.000 0.352 69 R C 1.077 177.278 176.300 -0.165 0.000 1.178 69 R CA 1.366 57.370 56.100 -0.159 0.000 0.949 69 R CB -3.153 nan 30.300 nan 0.000 1.452 69 R HN 0.142 nan 8.270 nan 0.000 0.540 70 L N -1.115 120.000 121.223 -0.180 0.000 2.492 70 L HA 0.592 4.933 4.340 0.000 0.000 0.223 70 L C 1.405 178.199 176.870 -0.126 0.000 1.132 70 L CA 1.840 56.589 54.840 -0.152 0.000 0.850 70 L CB 0.489 42.443 42.059 -0.175 0.000 0.966 70 L HN 0.960 nan 8.230 nan 0.000 0.454 71 A N -2.243 120.493 122.820 -0.140 0.000 2.572 71 A HA 0.753 5.073 4.320 0.000 0.000 0.295 71 A C 0.535 178.004 177.584 -0.191 0.000 1.072 71 A CA -0.014 51.940 52.037 -0.138 0.000 0.691 71 A CB 0.902 19.848 19.000 -0.090 0.000 1.291 71 A HN -0.036 nan 8.150 nan 0.000 0.404 72 A N 0.009 122.675 122.820 -0.256 0.000 1.898 72 A HA 0.392 4.712 4.320 0.000 0.000 0.214 72 A C 1.141 178.606 177.584 -0.198 0.000 1.183 72 A CA 1.774 53.552 52.037 -0.431 0.000 0.622 72 A CB -0.961 17.599 19.000 -0.732 0.000 0.824 72 A HN 2.438 nan 8.150 nan 0.000 0.444 73 C N -4.509 114.760 119.300 -0.053 0.000 3.275 73 C HA 0.684 5.144 4.460 0.000 0.000 0.340 73 C C -1.206 173.807 174.990 0.039 0.000 1.366 73 C CA -0.917 58.139 59.018 0.064 0.000 1.227 73 C CB 0.971 28.844 27.740 0.222 0.000 1.512 73 C HN 0.371 nan 8.230 nan 0.000 0.461 74 V N 2.593 122.533 119.914 0.043 0.000 2.686 74 V HA 0.536 4.657 4.120 0.000 0.000 0.306 74 V C -1.084 175.025 176.094 0.025 0.000 1.065 74 V CA -0.286 62.023 62.300 0.015 0.000 0.894 74 V CB 2.006 33.834 31.823 0.009 0.000 1.004 74 V HN 0.890 nan 8.190 nan 0.000 0.424 75 N N 3.707 122.411 118.700 0.006 0.000 2.421 75 N HA 0.598 5.338 4.740 0.000 0.000 0.285 75 N C -1.111 174.411 175.510 0.019 0.000 1.027 75 N CA -0.467 52.593 53.050 0.016 0.000 0.918 75 N CB 2.318 40.813 38.487 0.013 0.000 1.152 75 N HN 0.384 nan 8.380 nan 0.000 0.485 76 L N 2.890 124.130 121.223 0.030 0.000 2.272 76 L HA 0.508 4.848 4.340 0.000 0.000 0.289 76 L C -0.034 176.864 176.870 0.046 0.000 1.032 76 L CA -0.272 54.591 54.840 0.037 0.000 0.810 76 L CB 0.931 43.009 42.059 0.031 0.000 1.205 76 L HN 0.408 nan 8.230 nan 0.000 0.422 77 I N 6.369 126.976 120.570 0.062 0.000 2.328 77 I HA 0.404 4.574 4.170 0.000 0.000 0.287 77 I C -2.096 174.056 176.117 0.058 0.000 1.012 77 I CA -1.534 59.805 61.300 0.065 0.000 1.195 77 I CB 1.291 39.346 38.000 0.090 0.000 1.350 77 I HN 0.439 nan 8.210 nan 0.000 0.464 78 P HA 0.283 nan 4.420 nan 0.000 0.301 78 P C -0.183 177.140 177.300 0.040 0.000 1.309 78 P CA -0.045 63.079 63.100 0.040 0.000 0.782 78 P CB 0.790 32.509 31.700 0.032 0.000 1.282 79 Q N -1.527 118.295 119.800 0.037 0.000 2.468 79 Q HA -0.134 4.206 4.340 0.000 0.000 0.289 79 Q C -0.027 175.997 176.000 0.039 0.000 1.299 79 Q CA 1.086 56.910 55.803 0.035 0.000 0.838 79 Q CB -2.945 25.810 28.738 0.029 0.000 1.195 79 Q HN 0.368 nan 8.270 nan 0.000 0.456 80 I N 1.186 121.785 120.570 0.047 0.000 2.396 80 I HA 0.468 4.639 4.170 0.000 0.000 0.292 80 I C 0.720 176.871 176.117 0.056 0.000 0.999 80 I CA -0.172 61.159 61.300 0.052 0.000 1.310 80 I CB 1.747 39.784 38.000 0.062 0.000 1.404 80 I HN 0.398 nan 8.210 nan 0.000 0.496 81 T N 4.704 119.290 114.554 0.053 0.000 2.772 81 T HA 0.300 4.650 4.350 0.000 0.000 0.288 81 T C 0.228 174.973 174.700 0.075 0.000 0.994 81 T CA -0.396 61.739 62.100 0.058 0.000 0.951 81 T CB 0.883 69.776 68.868 0.041 0.000 0.933 81 T HN 0.484 nan 8.240 nan 0.000 0.447 82 S N 3.087 118.854 115.700 0.113 0.000 2.508 82 S HA 0.571 5.041 4.470 0.000 0.000 0.284 82 S C -0.093 174.626 174.600 0.198 0.000 1.192 82 S CA -0.643 57.656 58.200 0.165 0.000 1.070 82 S CB 0.354 63.679 63.200 0.208 0.000 1.004 82 S HN 0.549 nan 8.310 nan 0.000 0.493 83 I N 4.585 125.266 120.570 0.185 0.000 2.439 83 I HA 0.465 4.635 4.170 0.000 0.000 0.283 83 I C -0.927 175.294 176.117 0.173 0.000 1.023 83 I CA -0.638 60.717 61.300 0.092 0.000 1.100 83 I CB 0.877 38.899 38.000 0.036 0.000 1.238 83 I HN 0.748 nan 8.210 nan 0.000 0.445 84 Y N 2.726 123.039 120.300 0.022 0.000 2.705 84 Y HA 0.610 5.160 4.550 0.000 0.000 0.332 84 Y C -1.044 174.897 175.900 0.067 0.000 1.221 84 Y CA -1.341 56.778 58.100 0.032 0.000 1.059 84 Y CB 1.003 39.469 38.460 0.010 0.000 1.298 84 Y HN 0.377 nan 8.280 nan 0.000 0.459 85 E N 1.869 122.185 120.200 0.194 0.000 2.174 85 E HA 0.205 4.555 4.350 0.000 0.000 0.282 85 E C -1.916 174.893 176.600 0.348 0.000 0.992 85 E CA -0.770 55.714 56.400 0.140 0.000 0.803 85 E CB 1.055 30.823 29.700 0.114 0.000 1.090 85 E HN 0.726 nan 8.360 nan 0.000 0.396 86 W N 6.431 127.719 121.300 -0.020 0.000 2.647 86 W HA 0.253 4.913 4.660 0.000 0.000 0.328 86 W C -0.711 175.809 176.519 0.002 0.000 1.018 86 W CA -0.940 56.428 57.345 0.038 0.000 1.245 86 W CB 0.926 30.425 29.460 0.066 0.000 1.356 86 W HN 0.630 nan 8.180 nan 0.000 0.443 87 K N 4.270 124.274 120.400 -0.660 0.000 3.278 87 K HA -0.247 4.073 4.320 0.000 0.000 0.270 87 K C 0.808 177.228 176.600 -0.301 0.000 0.955 87 K CA 1.250 57.140 56.287 -0.662 0.000 0.723 87 K CB -1.438 30.488 32.500 -0.955 0.000 1.382 87 K HN 1.057 nan 8.250 nan 0.000 0.461 88 G N -2.161 106.543 108.800 -0.159 0.000 2.363 88 G HA2 -0.397 3.563 3.960 0.000 0.000 0.238 88 G HA3 -0.397 3.563 3.960 0.000 0.000 0.238 88 G C 0.198 175.061 174.900 -0.061 0.000 1.062 88 G CA 0.833 45.878 45.100 -0.092 0.000 0.629 88 G HN 0.782 nan 8.290 nan 0.000 0.514 89 K N 0.373 120.732 120.400 -0.069 0.000 2.118 89 K HA 0.856 5.176 4.320 0.000 0.000 0.254 89 K C 0.089 176.668 176.600 -0.035 0.000 0.961 89 K CA -0.350 55.910 56.287 -0.047 0.000 0.876 89 K CB 0.986 33.455 32.500 -0.051 0.000 1.077 89 K HN 0.673 nan 8.250 nan 0.000 0.440 90 I N 2.416 122.955 120.570 -0.051 0.000 2.396 90 I HA 0.388 4.558 4.170 0.000 0.000 0.289 90 I C 1.033 177.060 176.117 -0.150 0.000 1.056 90 I CA -0.065 61.180 61.300 -0.092 0.000 1.365 90 I CB 1.250 39.211 38.000 -0.065 0.000 1.407 90 I HN 0.897 nan 8.210 nan 0.000 0.509 91 E N 6.328 126.333 120.200 -0.325 0.000 2.222 91 E HA 0.546 4.897 4.350 0.000 0.000 0.272 91 E C -0.793 175.588 176.600 -0.366 0.000 0.982 91 E CA -0.754 55.425 56.400 -0.370 0.000 0.842 91 E CB 1.212 30.619 29.700 -0.488 0.000 1.144 91 E HN 0.705 nan 8.360 nan 0.000 0.397 92 E N 1.368 121.466 120.200 -0.170 0.000 2.218 92 E HA 0.430 4.781 4.350 0.000 0.000 0.263 92 E C -1.431 175.174 176.600 0.007 0.000 0.879 92 E CA -0.845 55.517 56.400 -0.063 0.000 0.762 92 E CB 1.728 31.411 29.700 -0.029 0.000 1.166 92 E HN 0.533 nan 8.360 nan 0.000 0.415 93 D N 1.378 121.828 120.400 0.084 0.000 2.527 93 D HA 0.362 5.002 4.640 0.000 0.000 0.233 93 D C -0.306 176.050 176.300 0.094 0.000 1.063 93 D CA -0.512 53.551 54.000 0.106 0.000 0.880 93 D CB 1.761 42.662 40.800 0.168 0.000 1.457 93 D HN 0.536 nan 8.370 nan 0.000 0.475 94 S N 1.256 117.002 115.700 0.077 0.000 2.505 94 S HA 0.447 4.917 4.470 0.000 0.000 0.276 94 S C 0.271 174.922 174.600 0.086 0.000 1.274 94 S CA -0.142 58.100 58.200 0.069 0.000 1.053 94 S CB 0.518 nan 63.200 nan 0.000 0.919 94 S HN 0.264 nan 8.310 nan 0.000 0.490 95 E N 0.959 121.209 120.200 0.084 0.000 2.446 95 E HA 0.684 5.034 4.350 0.000 0.000 0.276 95 E C -1.391 175.252 176.600 0.071 0.000 0.969 95 E CA -0.795 55.661 56.400 0.093 0.000 0.800 95 E CB 1.897 31.668 29.700 0.120 0.000 1.341 95 E HN 0.368 nan 8.360 nan 0.000 0.460 96 V N 1.513 121.466 119.914 0.066 0.000 2.735 96 V HA 0.352 4.472 4.120 0.000 0.000 0.310 96 V C -0.928 175.209 176.094 0.072 0.000 1.061 96 V CA -0.854 61.481 62.300 0.059 0.000 0.913 96 V CB 2.006 33.854 31.823 0.041 0.000 1.005 96 V HN 0.429 nan 8.190 nan 0.000 0.428 97 L N 5.367 126.641 121.223 0.085 0.000 2.322 97 L HA 0.673 5.013 4.340 0.000 0.000 0.281 97 L C -0.366 176.573 176.870 0.115 0.000 1.014 97 L CA -0.157 54.755 54.840 0.121 0.000 0.815 97 L CB 1.520 43.670 42.059 0.152 0.000 1.247 97 L HN 0.640 nan 8.230 nan 0.000 0.421 98 M N 5.969 125.630 119.600 0.102 0.000 2.238 98 M HA 0.433 4.914 4.480 0.000 0.000 0.350 98 M C -0.495 175.781 176.300 -0.039 0.000 1.138 98 M CA -0.129 55.193 55.300 0.037 0.000 1.040 98 M CB 1.627 34.236 32.600 0.015 0.000 1.639 98 M HN 0.585 nan 8.290 nan 0.000 0.451 99 M N 5.093 124.610 119.600 -0.138 0.000 2.047 99 M HA 0.504 4.984 4.480 0.000 0.000 0.342 99 M C -1.547 174.602 176.300 -0.253 0.000 1.058 99 M CA -0.361 54.681 55.300 -0.431 0.000 0.991 99 M CB 0.497 32.838 32.600 -0.433 0.000 1.474 99 M HN 0.648 nan 8.290 nan 0.000 0.419 100 I N 4.578 124.996 120.570 -0.252 0.000 2.321 100 I HA 0.395 4.566 4.170 0.000 0.000 0.291 100 I C 0.243 176.290 176.117 -0.116 0.000 0.998 100 I CA -0.405 60.818 61.300 -0.127 0.000 1.227 100 I CB 1.331 39.279 38.000 -0.086 0.000 1.368 100 I HN 0.629 nan 8.210 nan 0.000 0.466 101 K N 3.899 124.263 120.400 -0.060 0.000 2.240 101 K HA 0.766 5.086 4.320 0.000 0.000 0.271 101 K C -0.484 176.074 176.600 -0.070 0.000 1.018 101 K CA -0.550 55.720 56.287 -0.030 0.000 0.874 101 K CB 1.801 34.343 32.500 0.070 0.000 1.098 101 K HN 0.678 nan 8.250 nan 0.000 0.458 102 T N 0.582 115.097 114.554 -0.066 0.000 2.739 102 T HA 0.316 4.667 4.350 0.000 0.000 0.303 102 T C -1.094 173.571 174.700 -0.058 0.000 1.389 102 T CA -0.442 61.602 62.100 -0.094 0.000 1.001 102 T CB 1.124 69.940 68.868 -0.086 0.000 1.436 102 T HN 0.676 nan 8.240 nan 0.000 0.500 103 Q N 1.081 120.839 119.800 -0.069 0.000 2.361 103 Q HA 0.216 4.556 4.340 0.000 0.000 0.276 103 Q C 0.997 176.988 176.000 -0.015 0.000 1.022 103 Q CA -0.061 55.723 55.803 -0.032 0.000 0.898 103 Q CB 0.821 29.529 28.738 -0.048 0.000 1.246 103 Q HN 0.654 nan 8.270 nan 0.000 0.410 104 S N 0.822 116.527 115.700 0.007 0.000 2.402 104 S HA -0.151 4.319 4.470 0.000 0.000 0.229 104 S C 1.903 176.500 174.600 -0.004 0.000 1.021 104 S CA 1.275 59.480 58.200 0.008 0.000 0.974 104 S CB -0.061 63.150 63.200 0.017 0.000 0.800 104 S HN 0.786 nan 8.310 nan 0.000 0.484 105 S N 1.862 117.556 115.700 -0.011 0.000 2.442 105 S HA 0.055 4.525 4.470 0.000 0.000 0.236 105 S C 1.535 176.123 174.600 -0.020 0.000 1.007 105 S CA 0.722 58.912 58.200 -0.016 0.000 0.965 105 S CB -0.531 62.657 63.200 -0.020 0.000 0.773 105 S HN 0.434 nan 8.310 nan 0.000 0.504 106 L N 0.878 122.085 121.223 -0.026 0.000 2.558 106 L HA 0.164 4.504 4.340 0.000 0.000 0.225 106 L C 2.186 179.045 176.870 -0.019 0.000 1.128 106 L CA 0.002 54.824 54.840 -0.032 0.000 0.868 106 L CB -0.264 41.764 42.059 -0.052 0.000 1.006 106 L HN 0.194 nan 8.230 nan 0.000 0.454 107 V N 0.976 120.884 119.914 -0.011 0.000 2.332 107 V HA -0.184 3.936 4.120 0.000 0.000 0.248 107 V C -0.151 175.946 176.094 0.005 0.000 1.055 107 V CA 2.052 64.351 62.300 -0.002 0.000 1.038 107 V CB -1.325 30.500 31.823 0.004 0.000 0.651 107 V HN 0.368 nan 8.190 nan 0.000 0.450 108 P HA -0.143 nan 4.420 nan 0.000 0.215 108 P C 1.682 178.992 177.300 0.017 0.000 1.153 108 P CA 2.038 65.143 63.100 0.009 0.000 0.853 108 P CB -0.161 31.541 31.700 0.004 0.000 0.788 109 A N -0.723 122.104 122.820 0.012 0.000 1.930 109 A HA -0.162 4.158 4.320 0.000 0.000 0.217 109 A C 2.134 179.748 177.584 0.051 0.000 1.175 109 A CA 1.346 53.396 52.037 0.021 0.000 0.627 109 A CB -1.658 17.338 19.000 -0.006 0.000 0.815 109 A HN 0.146 nan 8.150 nan 0.000 0.443 110 L N -0.107 121.138 121.223 0.036 0.000 2.017 110 L HA -0.128 4.212 4.340 0.000 0.000 0.208 110 L C 2.450 179.380 176.870 0.100 0.000 1.073 110 L CA 2.863 57.743 54.840 0.067 0.000 0.745 110 L CB -1.133 40.941 42.059 0.024 0.000 0.894 110 L HN 0.367 nan 8.230 nan 0.000 0.432 111 T N -0.585 113.998 114.554 0.049 0.000 2.708 111 T HA -0.178 4.172 4.350 0.000 0.000 0.266 111 T C 1.469 176.187 174.700 0.030 0.000 1.037 111 T CA 1.626 63.740 62.100 0.024 0.000 1.146 111 T CB -0.435 68.438 68.868 0.008 0.000 0.865 111 T HN 0.384 nan 8.240 nan 0.000 0.435 112 D N 0.393 120.824 120.400 0.051 0.000 2.104 112 D HA -0.073 4.567 4.640 0.000 0.000 0.194 112 D C 1.591 177.936 176.300 0.076 0.000 0.994 112 D CA 0.877 54.909 54.000 0.053 0.000 0.830 112 D CB -0.402 40.435 40.800 0.062 0.000 0.959 112 D HN 0.376 nan 8.370 nan 0.000 0.452 113 F N 0.647 120.587 119.950 -0.017 0.000 2.102 113 F HA -0.229 4.298 4.527 0.000 0.000 0.298 113 F C 2.097 177.892 175.800 -0.008 0.000 1.105 113 F CA 1.082 59.074 58.000 -0.014 0.000 1.239 113 F CB -0.131 38.858 39.000 -0.019 0.000 0.991 113 F HN -0.169 nan 8.300 nan 0.000 0.474 114 V N 1.028 120.881 119.914 -0.101 0.000 2.261 114 V HA -0.305 3.815 4.120 0.000 0.000 0.246 114 V C 2.530 178.523 176.094 -0.169 0.000 1.047 114 V CA 2.312 64.501 62.300 -0.186 0.000 1.015 114 V CB -0.837 30.942 31.823 -0.073 0.000 0.642 114 V HN 0.328 nan 8.190 nan 0.000 0.446 115 R N 0.640 121.077 120.500 -0.106 0.000 2.103 115 R HA -0.218 4.122 4.340 0.000 0.000 0.242 115 R C 2.601 178.857 176.300 -0.072 0.000 1.142 115 R CA 2.103 58.161 56.100 -0.069 0.000 0.960 115 R CB -0.376 29.900 30.300 -0.041 0.000 0.858 115 R HN 0.688 nan 8.270 nan 0.000 0.439 116 S N -0.270 115.360 115.700 -0.117 0.000 2.368 116 S HA -0.109 4.361 4.470 0.000 0.000 0.224 116 S C 2.036 176.535 174.600 -0.169 0.000 1.029 116 S CA 1.230 59.359 58.200 -0.119 0.000 0.988 116 S CB -0.407 62.732 63.200 -0.102 0.000 0.838 116 S HN 0.336 nan 8.310 nan 0.000 0.462 117 V N -1.539 118.193 119.914 -0.303 0.000 3.174 117 V HA 0.253 4.373 4.120 0.000 0.000 0.254 117 V C 1.186 177.175 176.094 -0.175 0.000 1.120 117 V CA 0.214 62.339 62.300 -0.291 0.000 1.114 117 V CB -1.256 30.262 31.823 -0.508 0.000 0.756 117 V HN 0.618 nan 8.190 nan 0.000 0.467 118 H N 1.933 120.864 119.070 -0.232 0.000 2.803 118 H HA 0.195 4.751 4.556 0.000 0.000 0.330 118 H C -1.468 173.765 175.328 -0.158 0.000 1.057 118 H CA -1.041 54.880 56.048 -0.211 0.000 1.458 118 H CB 1.937 31.574 29.762 -0.208 0.000 1.470 118 H HN 0.170 nan 8.280 nan 0.000 0.560 119 P HA -0.184 nan 4.420 nan 0.000 0.215 119 P C -0.117 177.173 177.300 -0.015 0.000 1.157 119 P CA 1.227 64.165 63.100 -0.271 0.000 0.874 119 P CB -0.049 31.435 31.700 -0.359 0.000 0.790 120 Y N 0.275 120.507 120.300 -0.112 0.000 2.578 120 Y HA -0.016 4.534 4.550 0.000 0.000 0.339 120 Y C 2.038 177.955 175.900 0.029 0.000 1.231 120 Y CA -0.924 57.179 58.100 0.005 0.000 1.461 120 Y CB -0.425 38.087 38.460 0.086 0.000 1.323 120 Y HN 0.014 nan 8.280 nan 0.000 0.590 121 E N 1.324 121.603 120.200 0.130 0.000 2.058 121 E HA -0.081 4.269 4.350 0.000 0.000 0.194 121 E C -0.189 176.449 176.600 0.065 0.000 0.997 121 E CA 1.158 57.596 56.400 0.063 0.000 0.801 121 E CB 0.057 29.768 29.700 0.018 0.000 0.746 121 E HN 0.288 nan 8.360 nan 0.000 0.450 122 V N 1.546 121.497 119.914 0.062 0.000 2.293 122 V HA 0.358 4.478 4.120 0.000 0.000 0.275 122 V C -0.117 176.012 176.094 0.059 0.000 1.021 122 V CA -0.587 61.733 62.300 0.034 0.000 0.815 122 V CB 1.009 32.828 31.823 -0.006 0.000 1.025 122 V HN 0.111 nan 8.190 nan 0.000 0.448 123 A N 3.762 126.581 122.820 -0.002 0.000 2.363 123 A HA 0.438 4.758 4.320 0.000 0.000 0.270 123 A C 0.351 177.844 177.584 -0.153 0.000 1.121 123 A CA -0.312 51.615 52.037 -0.184 0.000 0.800 123 A CB 0.259 18.988 19.000 -0.452 0.000 1.052 123 A HN 0.876 nan 8.150 nan 0.000 0.493 124 E N 2.201 122.317 120.200 -0.139 0.000 2.265 124 E HA 0.377 4.727 4.350 0.000 0.000 0.272 124 E C -1.274 175.269 176.600 -0.095 0.000 1.067 124 E CA -0.071 56.283 56.400 -0.078 0.000 0.900 124 E CB 0.311 29.996 29.700 -0.026 0.000 1.017 124 E HN 0.339 nan 8.360 nan 0.000 0.431 125 V N 7.376 127.259 119.914 -0.053 0.000 2.488 125 V HA 0.340 4.460 4.120 0.000 0.000 0.293 125 V C -0.232 175.875 176.094 0.021 0.000 1.027 125 V CA -0.724 61.563 62.300 -0.021 0.000 0.862 125 V CB 0.896 32.694 31.823 -0.042 0.000 1.008 125 V HN 0.604 nan 8.190 nan 0.000 0.428 126 I N 1.702 122.315 120.570 0.072 0.000 2.498 126 I HA 1.015 5.185 4.170 0.000 0.000 0.290 126 I C -0.134 176.062 176.117 0.133 0.000 1.032 126 I CA -0.879 60.476 61.300 0.091 0.000 1.073 126 I CB 2.196 40.249 38.000 0.088 0.000 1.251 126 I HN 0.541 nan 8.210 nan 0.000 0.426 127 A N 6.788 129.664 122.820 0.094 0.000 2.303 127 A HA 0.846 5.167 4.320 0.000 0.000 0.320 127 A C -1.014 176.631 177.584 0.102 0.000 1.192 127 A CA -0.490 51.599 52.037 0.086 0.000 0.821 127 A CB 1.073 20.101 19.000 0.047 0.000 1.188 127 A HN 0.677 nan 8.150 nan 0.000 0.492 128 L N 4.624 125.924 121.223 0.128 0.000 2.313 128 L HA 0.527 4.867 4.340 0.000 0.000 0.283 128 L C -2.136 174.796 176.870 0.103 0.000 1.013 128 L CA -1.435 53.481 54.840 0.127 0.000 0.816 128 L CB 2.070 44.242 42.059 0.189 0.000 1.236 128 L HN 0.490 nan 8.230 nan 0.000 0.419 129 P HA 0.175 nan 4.420 nan 0.000 0.284 129 P C -0.857 176.513 177.300 0.117 0.000 1.253 129 P CA -0.352 62.804 63.100 0.093 0.000 0.800 129 P CB 1.413 33.156 31.700 0.072 0.000 0.961 130 V N 3.903 123.910 119.914 0.156 0.000 2.368 130 V HA 0.091 4.211 4.120 0.000 0.000 0.266 130 V C 1.804 178.054 176.094 0.259 0.000 1.045 130 V CA 0.172 62.583 62.300 0.185 0.000 0.899 130 V CB 0.405 32.339 31.823 0.184 0.000 1.006 130 V HN 0.683 nan 8.190 nan 0.000 0.470 131 E N 3.520 123.836 120.200 0.193 0.000 2.086 131 E HA -0.003 4.347 4.350 0.000 0.000 0.190 131 E C 0.428 177.188 176.600 0.266 0.000 0.975 131 E CA 0.779 57.293 56.400 0.190 0.000 0.813 131 E CB 0.448 30.216 29.700 0.112 0.000 0.768 131 E HN 0.795 nan 8.360 nan 0.000 0.457 132 Q N -1.688 118.231 119.800 0.198 0.000 2.544 132 Q HA 0.636 4.976 4.340 0.000 0.000 0.291 132 Q C -0.557 175.477 176.000 0.057 0.000 1.068 132 Q CA -0.680 55.216 55.803 0.155 0.000 0.785 132 Q CB 2.607 31.407 28.738 0.103 0.000 1.481 132 Q HN 0.196 nan 8.270 nan 0.000 0.430 133 G N 0.679 109.485 108.800 0.010 0.000 2.325 133 G HA2 0.070 4.030 3.960 0.000 0.000 0.295 133 G HA3 0.070 4.030 3.960 0.000 0.000 0.295 133 G C -1.701 173.201 174.900 0.005 0.000 1.274 133 G CA -0.864 44.225 45.100 -0.019 0.000 0.857 133 G HN 0.383 nan 8.290 nan 0.000 0.499 134 N N 0.535 119.243 118.700 0.013 0.000 2.399 134 N HA 0.209 4.949 4.740 0.000 0.000 0.259 134 N C 1.097 176.666 175.510 0.099 0.000 1.160 134 N CA -0.578 52.506 53.050 0.057 0.000 0.946 134 N CB 0.219 38.720 38.487 0.023 0.000 1.156 134 N HN 0.475 nan 8.380 nan 0.000 0.489 135 F N 6.652 126.595 119.950 -0.013 0.000 2.091 135 F HA -0.094 4.433 4.527 0.000 0.000 0.299 135 F C -0.818 175.002 175.800 0.034 0.000 1.103 135 F CA 1.081 59.074 58.000 -0.013 0.000 1.228 135 F CB -0.544 38.473 39.000 0.028 0.000 0.984 135 F HN 0.468 nan 8.300 nan 0.000 0.477 136 P HA -0.264 nan 4.420 nan 0.000 0.215 136 P C 1.295 178.525 177.300 -0.117 0.000 1.157 136 P CA 2.006 64.960 63.100 -0.243 0.000 0.874 136 P CB -0.467 31.202 31.700 -0.052 0.000 0.790 137 Y N 0.200 120.435 120.300 -0.108 0.000 2.200 137 Y HA -0.150 4.400 4.550 0.000 0.000 0.290 137 Y C 2.150 178.079 175.900 0.048 0.000 1.137 137 Y CA 1.385 59.493 58.100 0.013 0.000 1.163 137 Y CB -0.883 37.569 38.460 -0.014 0.000 0.988 137 Y HN -0.230 nan 8.280 nan 0.000 0.518 138 L N -0.569 120.636 121.223 -0.029 0.000 2.083 138 L HA -0.264 4.076 4.340 0.000 0.000 0.209 138 L C 2.753 179.511 176.870 -0.186 0.000 1.083 138 L CA 1.660 56.397 54.840 -0.171 0.000 0.752 138 L CB -1.088 40.735 42.059 -0.394 0.000 0.899 138 L HN 0.174 nan 8.230 nan 0.000 0.433 139 Q N -0.525 119.083 119.800 -0.320 0.000 2.124 139 Q HA -0.263 4.078 4.340 0.000 0.000 0.202 139 Q C 1.877 177.777 176.000 -0.166 0.000 0.977 139 Q CA 1.970 57.586 55.803 -0.313 0.000 0.850 139 Q CB -0.642 27.716 28.738 -0.634 0.000 0.901 139 Q HN 0.721 nan 8.270 nan 0.000 0.429 140 W N 0.056 121.159 121.300 -0.327 0.000 2.358 140 W HA -0.134 4.526 4.660 0.000 0.000 0.303 140 W C 1.938 178.277 176.519 -0.300 0.000 1.208 140 W CA 1.593 58.762 57.345 -0.293 0.000 1.274 140 W CB -0.536 28.733 29.460 -0.319 0.000 1.138 140 W HN 0.193 nan 8.180 nan 0.000 0.515 141 V N 1.503 121.085 119.914 -0.554 0.000 2.392 141 V HA -0.318 3.802 4.120 0.000 0.000 0.249 141 V C 2.645 178.459 176.094 -0.468 0.000 1.059 141 V CA 2.399 64.291 62.300 -0.680 0.000 1.051 141 V CB -1.002 30.572 31.823 -0.415 0.000 0.658 141 V HN 0.252 nan 8.190 nan 0.000 0.455 142 R N -0.222 120.106 120.500 -0.287 0.000 2.062 142 R HA -0.182 4.158 4.340 0.000 0.000 0.231 142 R C 2.575 178.746 176.300 -0.216 0.000 1.136 142 R CA 1.945 57.934 56.100 -0.184 0.000 0.948 142 R CB -0.486 29.768 30.300 -0.076 0.000 0.845 142 R HN 0.590 nan 8.270 nan 0.000 0.430 143 Q N 0.296 119.958 119.800 -0.230 0.000 2.045 143 Q HA -0.138 4.203 4.340 0.000 0.000 0.206 143 Q C 2.089 177.944 176.000 -0.241 0.000 0.991 143 Q CA 2.373 58.062 55.803 -0.190 0.000 0.851 143 Q CB -1.358 nan 28.738 nan 0.000 0.911 143 Q HN 0.486 nan 8.270 nan 0.000 0.418 144 V N -1.678 117.985 119.914 -0.418 0.000 3.573 144 V HA 0.073 4.194 4.120 0.000 0.000 0.270 144 V C 1.678 177.583 176.094 -0.314 0.000 1.221 144 V CA 1.725 63.789 62.300 -0.392 0.000 1.163 144 V CB -0.654 30.802 31.823 -0.612 0.000 0.847 144 V HN 0.780 nan 8.190 nan 0.000 0.468 145 T N -4.009 110.377 114.554 -0.280 0.000 3.040 145 T HA 0.326 4.676 4.350 0.000 0.000 0.266 145 T C 0.568 175.180 174.700 -0.147 0.000 1.005 145 T CA -0.209 61.765 62.100 -0.209 0.000 0.906 145 T CB 0.106 68.847 68.868 -0.212 0.000 1.082 145 T HN 0.570 nan 8.240 nan 0.000 0.531 146 E N 0.000 120.121 120.200 -0.132 0.000 2.725 146 E HA 0.000 4.350 4.350 0.000 0.000 0.291 146 E CA 0.000 56.345 56.400 -0.092 0.000 0.976 146 E CB 0.000 29.653 29.700 -0.078 0.000 0.812 146 E HN 0.000 nan 8.360 nan 0.000 0.440