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_A 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 0.000 175.956 175.900 0.094 0.000 1.272 40 Y CA 0.000 58.218 58.100 0.196 0.000 1.940 40 Y CB 0.000 38.637 38.460 0.295 0.000 1.050 41 V N 8.181 127.779 119.914 -0.527 0.000 2.427 41 V HA 0.260 4.380 4.120 0.000 0.000 0.268 41 V C -2.054 173.502 176.094 -0.896 0.000 1.046 41 V CA -1.617 60.375 62.300 -0.513 0.000 0.970 41 V CB 0.697 32.346 31.823 -0.290 0.000 1.001 41 V HN 0.557 nan 8.190 nan 0.000 0.476 42 P HA 0.112 nan 4.420 nan 0.000 0.262 42 P C 0.970 178.155 177.300 -0.193 0.000 1.182 42 P CA 1.385 64.323 63.100 -0.270 0.000 0.761 42 P CB 0.416 32.075 31.700 -0.068 0.000 0.795 43 G N 2.730 111.501 108.800 -0.048 0.000 2.148 43 G HA2 -0.306 3.654 3.960 0.000 0.000 0.254 43 G HA3 -0.306 3.654 3.960 0.000 0.000 0.254 43 G C 1.046 175.947 174.900 0.001 0.000 0.981 43 G CA 0.570 45.685 45.100 0.025 0.000 0.670 43 G HN 0.610 nan 8.290 nan 0.000 0.528 44 S N -1.722 113.934 115.700 -0.073 0.000 2.501 44 S HA 0.487 4.957 4.470 0.000 0.000 0.220 44 S C 0.848 175.504 174.600 0.094 0.000 0.997 44 S CA 0.770 58.951 58.200 -0.031 0.000 0.919 44 S CB 0.653 63.779 63.200 -0.125 0.000 0.778 44 S HN 0.821 nan 8.310 nan 0.000 0.523 45 V N 1.775 121.829 119.914 0.233 0.000 2.547 45 V HA 0.634 4.755 4.120 0.000 0.000 0.299 45 V C -0.192 175.983 176.094 0.135 0.000 1.040 45 V CA -0.515 61.894 62.300 0.181 0.000 0.913 45 V CB 1.757 33.710 31.823 0.216 0.000 0.992 45 V HN 0.361 nan 8.190 nan 0.000 0.449 46 S N 2.057 117.798 115.700 0.069 0.000 2.599 46 S HA 0.833 5.303 4.470 0.000 0.000 0.294 46 S C -0.364 174.242 174.600 0.010 0.000 1.094 46 S CA -0.512 57.717 58.200 0.048 0.000 0.931 46 S CB 1.935 65.153 63.200 0.030 0.000 1.093 46 S HN 1.035 nan 8.310 nan 0.000 0.488 47 A N 1.439 124.253 122.820 -0.011 0.000 2.267 47 A HA 0.773 5.093 4.320 0.000 0.000 0.315 47 A C -0.127 177.339 177.584 -0.196 0.000 1.297 47 A CA -0.637 51.323 52.037 -0.127 0.000 0.865 47 A CB 0.166 19.085 19.000 -0.135 0.000 1.165 47 A HN 0.963 nan 8.150 nan 0.000 0.513 48 A N 2.353 125.035 122.820 -0.231 0.000 2.301 48 A HA 0.785 5.105 4.320 0.000 0.000 0.312 48 A C -0.872 176.531 177.584 -0.301 0.000 1.182 48 A CA -0.320 51.625 52.037 -0.153 0.000 0.826 48 A CB 0.204 19.163 19.000 -0.069 0.000 1.134 48 A HN 0.674 nan 8.150 nan 0.000 0.501 49 F N 1.699 121.654 119.950 0.009 0.000 2.427 49 F HA 0.539 5.067 4.527 0.000 0.000 0.346 49 F C -0.011 175.782 175.800 -0.012 0.000 1.120 49 F CA -0.365 57.638 58.000 0.006 0.000 1.033 49 F CB 2.283 41.289 39.000 0.010 0.000 1.126 49 F HN 0.276 nan 8.300 nan 0.000 0.462 50 V N 2.168 122.171 119.914 0.148 0.000 2.638 50 V HA 0.426 4.546 4.120 0.000 0.000 0.306 50 V C -0.504 175.637 176.094 0.078 0.000 1.052 50 V CA -0.931 61.400 62.300 0.052 0.000 0.885 50 V CB 2.149 33.966 31.823 -0.010 0.000 0.999 50 V HN 0.783 nan 8.190 nan 0.000 0.424 51 T N 2.117 116.703 114.554 0.054 0.000 2.837 51 T HA 0.586 4.936 4.350 0.000 0.000 0.285 51 T C -0.284 174.503 174.700 0.145 0.000 0.984 51 T CA -0.441 61.721 62.100 0.103 0.000 1.049 51 T CB 1.060 69.998 68.868 0.118 0.000 0.947 51 T HN 0.662 nan 8.240 nan 0.000 0.472 52 C N 4.390 123.754 119.300 0.107 0.000 2.614 52 C HA 0.528 4.988 4.460 0.000 0.000 0.320 52 C C -1.078 173.901 174.990 -0.019 0.000 1.200 52 C CA -1.582 57.435 59.018 -0.002 0.000 1.700 52 C CB 2.255 29.988 27.740 -0.013 0.000 2.275 52 C HN 0.650 nan 8.230 nan 0.000 0.492 53 P HA -0.077 nan 4.420 nan 0.000 0.218 53 P C -0.170 177.148 177.300 0.030 0.000 1.149 53 P CA 1.671 64.799 63.100 0.047 0.000 0.817 53 P CB 0.097 31.806 31.700 0.016 0.000 0.785 54 N N -2.309 116.381 118.700 -0.017 0.000 3.106 54 N HA 0.054 4.794 4.740 0.000 0.000 0.253 54 N C 0.498 176.005 175.510 -0.006 0.000 1.506 54 N CA -0.772 52.279 53.050 0.001 0.000 0.876 54 N CB 0.233 38.720 38.487 0.001 0.000 1.452 54 N HN -0.313 nan 8.380 nan 0.000 0.542 55 E N -0.078 120.125 120.200 0.005 0.000 2.106 55 E HA -0.139 4.211 4.350 0.000 0.000 0.192 55 E C 1.239 177.838 176.600 -0.001 0.000 0.984 55 E CA 1.012 57.417 56.400 0.007 0.000 0.806 55 E CB 0.083 29.790 29.700 0.013 0.000 0.750 55 E HN 0.575 nan 8.360 nan 0.000 0.458 56 K N 0.070 120.465 120.400 -0.008 0.000 2.009 56 K HA -0.171 4.149 4.320 0.000 0.000 0.210 56 K C 1.994 178.580 176.600 -0.024 0.000 1.049 56 K CA 1.655 57.934 56.287 -0.013 0.000 0.929 56 K CB -0.059 32.431 32.500 -0.016 0.000 0.714 56 K HN 0.008 nan 8.250 nan 0.000 0.440 57 V N 1.081 120.967 119.914 -0.047 0.000 2.295 57 V HA -0.239 3.881 4.120 0.000 0.000 0.246 57 V C 2.408 178.475 176.094 -0.045 0.000 1.049 57 V CA 1.957 64.211 62.300 -0.077 0.000 1.024 57 V CB -0.719 31.008 31.823 -0.161 0.000 0.648 57 V HN 0.525 nan 8.190 nan 0.000 0.447 58 A N -0.304 122.500 122.820 -0.026 0.000 1.883 58 A HA -0.261 4.059 4.320 0.000 0.000 0.217 58 A C 2.311 179.907 177.584 0.021 0.000 1.186 58 A CA 2.087 54.129 52.037 0.008 0.000 0.624 58 A CB -0.461 18.550 19.000 0.019 0.000 0.822 58 A HN 0.532 nan 8.150 nan 0.000 0.444 59 K N -0.509 119.899 120.400 0.014 0.000 2.057 59 K HA -0.161 4.159 4.320 0.000 0.000 0.207 59 K C 2.030 178.645 176.600 0.025 0.000 1.049 59 K CA 1.588 57.887 56.287 0.020 0.000 0.931 59 K CB -0.215 32.294 32.500 0.014 0.000 0.714 59 K HN 0.631 nan 8.250 nan 0.000 0.440 60 E N 0.738 120.949 120.200 0.019 0.000 2.058 60 E HA -0.189 4.161 4.350 0.000 0.000 0.194 60 E C 2.081 178.721 176.600 0.066 0.000 0.997 60 E CA 1.201 57.619 56.400 0.030 0.000 0.801 60 E CB -0.127 29.578 29.700 0.009 0.000 0.746 60 E HN 0.278 nan 8.360 nan 0.000 0.450 61 I N 0.932 121.544 120.570 0.069 0.000 2.252 61 I HA -0.249 3.921 4.170 0.000 0.000 0.245 61 I C 2.579 178.776 176.117 0.133 0.000 1.102 61 I CA 0.817 62.199 61.300 0.137 0.000 1.385 61 I CB -0.350 37.716 38.000 0.111 0.000 1.064 61 I HN 0.084 nan 8.210 nan 0.000 0.414 62 A N 1.079 123.944 122.820 0.075 0.000 1.865 62 A HA -0.221 4.099 4.320 0.000 0.000 0.217 62 A C 2.429 180.033 177.584 0.033 0.000 1.191 62 A CA 1.555 53.621 52.037 0.048 0.000 0.623 62 A CB -0.628 18.393 19.000 0.035 0.000 0.826 62 A HN 0.293 nan 8.150 nan 0.000 0.444 63 R N -0.654 119.867 120.500 0.034 0.000 2.083 63 R HA -0.157 4.183 4.340 0.000 0.000 0.237 63 R C 2.522 178.824 176.300 0.003 0.000 1.137 63 R CA 1.375 57.486 56.100 0.019 0.000 0.951 63 R CB -0.604 29.710 30.300 0.023 0.000 0.851 63 R HN 0.543 nan 8.270 nan 0.000 0.434 64 A N 1.140 123.982 122.820 0.038 0.000 1.858 64 A HA -0.152 4.168 4.320 0.000 0.000 0.216 64 A C 2.433 179.908 177.584 -0.182 0.000 1.190 64 A CA 1.953 53.990 52.037 0.001 0.000 0.617 64 A CB -0.866 18.271 19.000 0.228 0.000 0.827 64 A HN 0.270 nan 8.150 nan 0.000 0.443 65 V N -2.129 117.703 119.914 -0.136 0.000 2.407 65 V HA -0.179 3.941 4.120 0.000 0.000 0.248 65 V C 2.168 178.154 176.094 -0.181 0.000 1.055 65 V CA 2.201 64.362 62.300 -0.231 0.000 1.049 65 V CB -1.366 30.413 31.823 -0.074 0.000 0.662 65 V HN 0.212 nan 8.190 nan 0.000 0.455 66 V N 1.031 120.879 119.914 -0.110 0.000 2.323 66 V HA -0.106 4.014 4.120 0.000 0.000 0.244 66 V C 3.315 179.344 176.094 -0.109 0.000 1.041 66 V CA 2.426 64.668 62.300 -0.097 0.000 1.025 66 V CB -1.320 30.474 31.823 -0.047 0.000 0.656 66 V HN 0.732 nan 8.190 nan 0.000 0.451 67 E N 0.353 120.494 120.200 -0.099 0.000 2.110 67 E HA -0.267 4.083 4.350 0.000 0.000 0.193 67 E C 2.013 178.536 176.600 -0.128 0.000 0.988 67 E CA 1.597 57.942 56.400 -0.092 0.000 0.804 67 E CB -0.562 29.098 29.700 -0.067 0.000 0.745 67 E HN 0.680 nan 8.360 nan 0.000 0.458 68 K N -0.815 119.468 120.400 -0.195 0.000 2.487 68 K HA 0.037 4.357 4.320 0.000 0.000 0.192 68 K C 0.162 176.644 176.600 -0.197 0.000 1.027 68 K CA 0.263 56.412 56.287 -0.229 0.000 1.054 68 K CB 0.329 32.589 32.500 -0.399 0.000 0.824 68 K HN 0.181 nan 8.250 nan 0.000 0.510 69 R N -0.633 119.763 120.500 -0.174 0.000 3.951 69 R HA -0.193 4.148 4.340 0.000 0.000 0.352 69 R C 0.699 176.898 176.300 -0.170 0.000 1.178 69 R CA 0.606 56.608 56.100 -0.164 0.000 0.949 69 R CB -2.597 27.618 30.300 -0.142 0.000 1.452 69 R HN 0.271 nan 8.270 nan 0.000 0.540 70 L N -0.217 120.895 121.223 -0.184 0.000 2.492 70 L HA 0.219 4.559 4.340 0.000 0.000 0.223 70 L C 1.039 177.828 176.870 -0.135 0.000 1.132 70 L CA 1.008 55.753 54.840 -0.158 0.000 0.850 70 L CB 0.231 42.179 42.059 -0.185 0.000 0.966 70 L HN 0.343 nan 8.230 nan 0.000 0.454 71 A N -1.691 121.040 122.820 -0.148 0.000 2.574 71 A HA 0.718 5.038 4.320 0.000 0.000 0.297 71 A C 0.328 177.801 177.584 -0.185 0.000 1.062 71 A CA 0.031 51.984 52.037 -0.140 0.000 0.686 71 A CB 1.120 20.063 19.000 -0.094 0.000 1.285 71 A HN -0.035 nan 8.150 nan 0.000 0.403 72 A N 0.025 122.703 122.820 -0.237 0.000 1.898 72 A HA 0.391 4.711 4.320 0.000 0.000 0.214 72 A C 1.128 178.617 177.584 -0.157 0.000 1.183 72 A CA 1.781 53.583 52.037 -0.393 0.000 0.622 72 A CB -0.957 17.649 19.000 -0.656 0.000 0.824 72 A HN 2.418 nan 8.150 nan 0.000 0.444 73 C N -4.404 114.884 119.300 -0.020 0.000 3.275 73 C HA 0.682 5.142 4.460 0.000 0.000 0.340 73 C C -1.182 173.836 174.990 0.048 0.000 1.366 73 C CA -0.936 58.130 59.018 0.080 0.000 1.227 73 C CB 0.997 28.876 27.740 0.232 0.000 1.512 73 C HN 0.377 nan 8.230 nan 0.000 0.461 74 V N 2.392 122.335 119.914 0.047 0.000 2.638 74 V HA 0.537 4.657 4.120 0.000 0.000 0.306 74 V C -1.086 175.027 176.094 0.031 0.000 1.052 74 V CA -0.286 62.027 62.300 0.020 0.000 0.885 74 V CB 1.953 33.784 31.823 0.014 0.000 0.999 74 V HN 0.881 nan 8.190 nan 0.000 0.424 75 N N 3.461 122.171 118.700 0.017 0.000 2.421 75 N HA 0.616 5.356 4.740 0.000 0.000 0.285 75 N C -1.032 174.500 175.510 0.036 0.000 1.027 75 N CA -0.447 52.621 53.050 0.029 0.000 0.918 75 N CB 2.119 40.624 38.487 0.030 0.000 1.152 75 N HN 0.431 nan 8.380 nan 0.000 0.485 76 L N 2.893 124.141 121.223 0.042 0.000 2.272 76 L HA 0.504 4.844 4.340 0.000 0.000 0.289 76 L C -0.049 176.855 176.870 0.055 0.000 1.032 76 L CA -0.224 54.645 54.840 0.049 0.000 0.810 76 L CB 0.845 42.928 42.059 0.040 0.000 1.205 76 L HN 0.419 nan 8.230 nan 0.000 0.422 77 I N 6.528 127.141 120.570 0.072 0.000 2.330 77 I HA 0.384 4.554 4.170 0.000 0.000 0.286 77 I C -2.082 174.072 176.117 0.060 0.000 1.025 77 I CA -1.566 59.776 61.300 0.070 0.000 1.197 77 I CB 1.290 39.345 38.000 0.092 0.000 1.358 77 I HN 0.438 nan 8.210 nan 0.000 0.467 78 P HA 0.206 nan 4.420 nan 0.000 0.301 78 P C -0.805 176.519 177.300 0.040 0.000 1.309 78 P CA -0.327 62.798 63.100 0.042 0.000 0.782 78 P CB 0.727 32.447 31.700 0.034 0.000 1.282 79 Q N -1.499 118.323 119.800 0.038 0.000 2.468 79 Q HA -0.158 4.182 4.340 0.000 0.000 0.289 79 Q C -0.383 175.640 176.000 0.038 0.000 1.299 79 Q CA 0.360 56.184 55.803 0.035 0.000 0.838 79 Q CB -1.789 26.966 28.738 0.028 0.000 1.195 79 Q HN 0.452 nan 8.270 nan 0.000 0.456 80 I N 0.487 121.085 120.570 0.047 0.000 2.440 80 I HA 0.184 4.354 4.170 0.000 0.000 0.294 80 I C 0.621 176.772 176.117 0.056 0.000 0.995 80 I CA -0.127 61.203 61.300 0.050 0.000 1.306 80 I CB 1.664 39.698 38.000 0.058 0.000 1.407 80 I HN -0.082 nan 8.210 nan 0.000 0.501 81 T N 4.407 118.992 114.554 0.052 0.000 2.772 81 T HA 0.286 4.636 4.350 0.000 0.000 0.288 81 T C -0.198 174.546 174.700 0.073 0.000 0.994 81 T CA -0.529 61.605 62.100 0.057 0.000 0.951 81 T CB 0.892 69.784 68.868 0.039 0.000 0.933 81 T HN 0.463 nan 8.240 nan 0.000 0.447 82 S N 3.107 118.874 115.700 0.113 0.000 2.508 82 S HA 0.586 5.056 4.470 0.000 0.000 0.284 82 S C -0.181 174.531 174.600 0.186 0.000 1.192 82 S CA -0.654 57.647 58.200 0.168 0.000 1.070 82 S CB 0.437 63.773 63.200 0.227 0.000 1.004 82 S HN 0.521 nan 8.310 nan 0.000 0.493 83 I N 4.172 124.844 120.570 0.171 0.000 2.439 83 I HA 0.478 4.648 4.170 0.000 0.000 0.285 83 I C -0.749 175.461 176.117 0.155 0.000 1.021 83 I CA -0.443 60.900 61.300 0.071 0.000 1.091 83 I CB 0.851 38.865 38.000 0.024 0.000 1.242 83 I HN 0.748 nan 8.210 nan 0.000 0.439 84 Y N 2.629 122.941 120.300 0.020 0.000 2.705 84 Y HA 0.725 5.275 4.550 0.000 0.000 0.332 84 Y C -1.003 174.934 175.900 0.061 0.000 1.221 84 Y CA -1.323 56.792 58.100 0.026 0.000 1.059 84 Y CB 1.003 39.463 38.460 0.001 0.000 1.298 84 Y HN 0.420 nan 8.280 nan 0.000 0.459 85 E N 1.355 121.692 120.200 0.227 0.000 2.191 85 E HA 0.348 4.698 4.350 0.000 0.000 0.274 85 E C -2.034 174.807 176.600 0.403 0.000 0.948 85 E CA -0.943 55.564 56.400 0.178 0.000 0.802 85 E CB 1.620 31.396 29.700 0.128 0.000 1.137 85 E HN 0.747 nan 8.360 nan 0.000 0.397 86 W N 3.844 125.169 121.300 0.041 0.000 3.216 86 W HA 0.307 4.967 4.660 0.000 0.000 0.335 86 W C -0.635 175.896 176.519 0.020 0.000 1.077 86 W CA -0.084 57.304 57.345 0.073 0.000 1.252 86 W CB 0.782 30.314 29.460 0.121 0.000 1.312 86 W HN 0.783 nan 8.180 nan 0.000 0.446 87 K N 3.063 123.231 120.400 -0.387 0.000 3.077 87 K HA -0.138 4.182 4.320 0.000 0.000 0.264 87 K C 0.858 177.337 176.600 -0.202 0.000 1.008 87 K CA 2.231 58.241 56.287 -0.462 0.000 0.740 87 K CB -2.298 29.760 32.500 -0.736 0.000 1.273 87 K HN 2.228 nan 8.250 nan 0.000 0.477 88 G N -3.581 105.174 108.800 -0.075 0.000 2.166 88 G HA2 0.257 4.217 3.960 0.000 0.000 0.260 88 G HA3 0.257 4.217 3.960 0.000 0.000 0.260 88 G C 0.400 175.276 174.900 -0.039 0.000 0.986 88 G CA 1.805 46.882 45.100 -0.039 0.000 0.683 88 G HN 2.388 nan 8.290 nan 0.000 0.527 89 K N -0.065 120.309 120.400 -0.043 0.000 2.324 89 K HA 0.837 5.157 4.320 0.000 0.000 0.253 89 K C -0.048 176.535 176.600 -0.028 0.000 0.932 89 K CA -0.636 55.625 56.287 -0.042 0.000 0.799 89 K CB 1.400 33.859 32.500 -0.069 0.000 1.154 89 K HN 0.569 nan 8.250 nan 0.000 0.425 90 I N 3.203 123.744 120.570 -0.048 0.000 2.396 90 I HA 0.163 4.333 4.170 0.000 0.000 0.289 90 I C 0.054 176.081 176.117 -0.149 0.000 1.056 90 I CA -0.490 60.758 61.300 -0.088 0.000 1.365 90 I CB 1.222 39.185 38.000 -0.063 0.000 1.407 90 I HN 0.661 nan 8.210 nan 0.000 0.509 91 E N 6.645 126.654 120.200 -0.319 0.000 2.222 91 E HA 0.454 4.804 4.350 0.000 0.000 0.272 91 E C -0.813 175.559 176.600 -0.380 0.000 0.982 91 E CA -0.559 55.616 56.400 -0.375 0.000 0.842 91 E CB 1.806 31.187 29.700 -0.531 0.000 1.144 91 E HN 0.479 nan 8.360 nan 0.000 0.397 92 E N 1.507 121.595 120.200 -0.187 0.000 2.224 92 E HA 0.371 4.721 4.350 0.000 0.000 0.265 92 E C -1.132 175.465 176.600 -0.004 0.000 0.878 92 E CA -0.689 55.664 56.400 -0.080 0.000 0.759 92 E CB 1.660 31.338 29.700 -0.037 0.000 1.164 92 E HN 0.217 nan 8.360 nan 0.000 0.414 93 D N 1.006 121.451 120.400 0.075 0.000 2.527 93 D HA 0.255 4.895 4.640 0.000 0.000 0.233 93 D C -0.643 175.718 176.300 0.101 0.000 1.063 93 D CA -0.638 53.429 54.000 0.112 0.000 0.880 93 D CB 2.093 43.008 40.800 0.191 0.000 1.457 93 D HN 0.107 nan 8.370 nan 0.000 0.475 94 S N 0.702 116.453 115.700 0.085 0.000 2.528 94 S HA 0.309 4.779 4.470 0.000 0.000 0.277 94 S C -0.157 174.500 174.600 0.094 0.000 1.297 94 S CA -0.281 57.965 58.200 0.076 0.000 1.052 94 S CB 0.647 63.881 63.200 0.057 0.000 0.917 94 S HN 0.232 nan 8.310 nan 0.000 0.492 95 E N 1.249 121.502 120.200 0.090 0.000 2.456 95 E HA 0.566 4.916 4.350 0.000 0.000 0.276 95 E C -1.461 175.183 176.600 0.074 0.000 0.981 95 E CA -0.874 55.584 56.400 0.097 0.000 0.814 95 E CB 1.836 31.612 29.700 0.128 0.000 1.382 95 E HN 0.310 nan 8.360 nan 0.000 0.459 96 V N 1.595 121.551 119.914 0.071 0.000 2.735 96 V HA 0.379 4.499 4.120 0.000 0.000 0.310 96 V C -1.051 175.091 176.094 0.080 0.000 1.061 96 V CA -0.824 61.515 62.300 0.064 0.000 0.913 96 V CB 1.894 33.745 31.823 0.046 0.000 1.005 96 V HN 0.420 nan 8.190 nan 0.000 0.428 97 L N 5.092 126.370 121.223 0.092 0.000 2.322 97 L HA 0.679 5.019 4.340 0.000 0.000 0.281 97 L C -0.380 176.569 176.870 0.132 0.000 1.014 97 L CA -0.145 54.772 54.840 0.128 0.000 0.815 97 L CB 1.591 43.739 42.059 0.147 0.000 1.247 97 L HN 0.640 nan 8.230 nan 0.000 0.421 98 M N 5.846 125.525 119.600 0.130 0.000 2.238 98 M HA 0.436 4.917 4.480 0.000 0.000 0.350 98 M C -0.534 175.781 176.300 0.026 0.000 1.138 98 M CA -0.142 55.202 55.300 0.073 0.000 1.040 98 M CB 1.660 34.285 32.600 0.042 0.000 1.639 98 M HN 0.576 nan 8.290 nan 0.000 0.451 99 M N 5.077 124.634 119.600 -0.070 0.000 2.047 99 M HA 0.500 4.981 4.480 0.000 0.000 0.342 99 M C -1.549 174.614 176.300 -0.228 0.000 1.058 99 M CA -0.326 54.761 55.300 -0.355 0.000 0.991 99 M CB 0.456 32.880 32.600 -0.293 0.000 1.474 99 M HN 0.647 nan 8.290 nan 0.000 0.419 100 I N 4.976 125.400 120.570 -0.244 0.000 2.321 100 I HA 0.321 4.491 4.170 0.000 0.000 0.291 100 I C -0.366 175.680 176.117 -0.119 0.000 0.998 100 I CA -0.587 60.638 61.300 -0.125 0.000 1.227 100 I CB 1.375 39.324 38.000 -0.085 0.000 1.368 100 I HN 0.560 nan 8.210 nan 0.000 0.466 101 K N 4.419 124.785 120.400 -0.057 0.000 2.240 101 K HA 0.624 4.944 4.320 0.000 0.000 0.271 101 K C -0.409 176.157 176.600 -0.057 0.000 1.018 101 K CA -0.268 56.005 56.287 -0.023 0.000 0.874 101 K CB 1.834 34.383 32.500 0.082 0.000 1.098 101 K HN 0.563 nan 8.250 nan 0.000 0.458 102 T N 1.041 115.560 114.554 -0.059 0.000 2.739 102 T HA 0.157 4.507 4.350 0.000 0.000 0.303 102 T C -1.352 173.314 174.700 -0.056 0.000 1.389 102 T CA -0.714 61.334 62.100 -0.088 0.000 1.001 102 T CB 1.139 69.956 68.868 -0.086 0.000 1.436 102 T HN 0.530 nan 8.240 nan 0.000 0.500 103 Q N 0.933 120.692 119.800 -0.069 0.000 2.395 103 Q HA 0.220 4.560 4.340 0.000 0.000 0.271 103 Q C 0.956 176.945 176.000 -0.018 0.000 1.026 103 Q CA -0.010 55.772 55.803 -0.034 0.000 0.900 103 Q CB 0.786 29.494 28.738 -0.050 0.000 1.266 103 Q HN 0.646 nan 8.270 nan 0.000 0.430 104 S N 0.621 116.322 115.700 0.002 0.000 2.402 104 S HA -0.148 4.322 4.470 0.000 0.000 0.229 104 S C 1.867 176.462 174.600 -0.008 0.000 1.021 104 S CA 1.242 59.444 58.200 0.003 0.000 0.974 104 S CB -0.048 63.159 63.200 0.011 0.000 0.800 104 S HN 0.785 nan 8.310 nan 0.000 0.484 105 S N 1.894 117.585 115.700 -0.015 0.000 2.442 105 S HA 0.057 4.527 4.470 0.000 0.000 0.236 105 S C 1.543 176.130 174.600 -0.022 0.000 1.007 105 S CA 0.718 58.907 58.200 -0.019 0.000 0.965 105 S CB -0.539 62.648 63.200 -0.023 0.000 0.773 105 S HN 0.433 nan 8.310 nan 0.000 0.504 106 L N 0.952 122.158 121.223 -0.030 0.000 2.558 106 L HA 0.145 4.485 4.340 0.000 0.000 0.225 106 L C 2.178 179.034 176.870 -0.023 0.000 1.128 106 L CA 0.032 54.851 54.840 -0.035 0.000 0.868 106 L CB -0.322 41.703 42.059 -0.056 0.000 1.006 106 L HN 0.207 nan 8.230 nan 0.000 0.454 107 V N 0.897 120.802 119.914 -0.015 0.000 2.332 107 V HA -0.179 3.941 4.120 0.000 0.000 0.248 107 V C -0.131 175.964 176.094 0.001 0.000 1.055 107 V CA 2.003 64.299 62.300 -0.007 0.000 1.038 107 V CB -1.367 30.455 31.823 -0.001 0.000 0.651 107 V HN 0.365 nan 8.190 nan 0.000 0.450 108 P HA -0.149 nan 4.420 nan 0.000 0.215 108 P C 1.693 179.001 177.300 0.015 0.000 1.153 108 P CA 2.036 65.140 63.100 0.006 0.000 0.853 108 P CB -0.155 31.547 31.700 0.002 0.000 0.788 109 A N -0.750 122.076 122.820 0.010 0.000 1.930 109 A HA -0.161 4.159 4.320 0.000 0.000 0.217 109 A C 2.127 179.741 177.584 0.049 0.000 1.175 109 A CA 1.347 53.396 52.037 0.021 0.000 0.627 109 A CB -1.644 17.353 19.000 -0.005 0.000 0.815 109 A HN 0.154 nan 8.150 nan 0.000 0.443 110 L N -0.170 121.071 121.223 0.031 0.000 2.046 110 L HA -0.113 4.227 4.340 0.000 0.000 0.208 110 L C 2.424 179.350 176.870 0.094 0.000 1.077 110 L CA 2.836 57.710 54.840 0.056 0.000 0.747 110 L CB -1.090 40.977 42.059 0.014 0.000 0.896 110 L HN 0.356 nan 8.230 nan 0.000 0.432 111 T N -0.433 114.149 114.554 0.047 0.000 2.708 111 T HA -0.160 4.190 4.350 0.000 0.000 0.266 111 T C 1.505 176.224 174.700 0.032 0.000 1.037 111 T CA 1.498 63.614 62.100 0.026 0.000 1.146 111 T CB -0.391 68.481 68.868 0.007 0.000 0.865 111 T HN 0.396 nan 8.240 nan 0.000 0.435 112 D N 0.514 120.944 120.400 0.049 0.000 2.104 112 D HA -0.079 4.561 4.640 0.000 0.000 0.194 112 D C 1.722 178.060 176.300 0.064 0.000 0.994 112 D CA 0.877 54.904 54.000 0.046 0.000 0.830 112 D CB -0.506 40.326 40.800 0.052 0.000 0.959 112 D HN 0.373 nan 8.370 nan 0.000 0.452 113 F N 1.294 121.233 119.950 -0.017 0.000 2.102 113 F HA -0.232 4.296 4.527 0.000 0.000 0.298 113 F C 2.262 178.057 175.800 -0.007 0.000 1.105 113 F CA 1.118 59.110 58.000 -0.014 0.000 1.239 113 F CB -0.106 38.883 39.000 -0.019 0.000 0.991 113 F HN -0.217 nan 8.300 nan 0.000 0.474 114 V N 0.759 120.656 119.914 -0.027 0.000 2.295 114 V HA -0.302 3.818 4.120 0.000 0.000 0.246 114 V C 2.509 178.520 176.094 -0.138 0.000 1.049 114 V CA 2.280 64.516 62.300 -0.107 0.000 1.024 114 V CB -0.787 31.021 31.823 -0.025 0.000 0.648 114 V HN 0.290 nan 8.190 nan 0.000 0.447 115 R N 0.532 120.974 120.500 -0.096 0.000 2.117 115 R HA -0.217 4.123 4.340 0.000 0.000 0.243 115 R C 2.629 178.876 176.300 -0.088 0.000 1.143 115 R CA 1.983 58.041 56.100 -0.070 0.000 0.968 115 R CB -0.352 29.920 30.300 -0.046 0.000 0.863 115 R HN 0.705 nan 8.270 nan 0.000 0.444 116 S N -0.404 115.201 115.700 -0.159 0.000 2.368 116 S HA -0.108 4.362 4.470 0.000 0.000 0.224 116 S C 2.018 176.480 174.600 -0.230 0.000 1.029 116 S CA 1.254 59.346 58.200 -0.181 0.000 0.988 116 S CB -0.412 62.669 63.200 -0.198 0.000 0.838 116 S HN 0.300 nan 8.310 nan 0.000 0.462 117 V N -1.541 118.147 119.914 -0.378 0.000 3.052 117 V HA 0.255 4.375 4.120 0.000 0.000 0.254 117 V C 1.221 177.209 176.094 -0.177 0.000 1.100 117 V CA 0.192 62.301 62.300 -0.319 0.000 1.112 117 V CB -1.314 30.214 31.823 -0.492 0.000 0.738 117 V HN 0.601 nan 8.190 nan 0.000 0.469 118 H N 1.951 120.884 119.070 -0.228 0.000 2.732 118 H HA 0.193 4.749 4.556 0.000 0.000 0.351 118 H C -1.539 173.687 175.328 -0.169 0.000 1.090 118 H CA -0.919 55.006 56.048 -0.204 0.000 1.431 118 H CB 2.049 31.697 29.762 -0.189 0.000 1.447 118 H HN 0.192 nan 8.280 nan 0.000 0.582 119 P HA -0.113 nan 4.420 nan 0.000 0.216 119 P C -0.138 177.149 177.300 -0.021 0.000 1.153 119 P CA 0.968 63.906 63.100 -0.270 0.000 0.844 119 P CB 0.030 31.511 31.700 -0.365 0.000 0.787 120 Y N 0.442 120.702 120.300 -0.067 0.000 2.550 120 Y HA -0.003 4.547 4.550 0.000 0.000 0.343 120 Y C 2.069 177.980 175.900 0.017 0.000 1.245 120 Y CA -0.862 57.241 58.100 0.005 0.000 1.462 120 Y CB -0.323 38.178 38.460 0.068 0.000 1.340 120 Y HN -0.052 nan 8.280 nan 0.000 0.604 121 E N 0.948 121.227 120.200 0.132 0.000 2.051 121 E HA -0.052 4.299 4.350 0.000 0.000 0.192 121 E C -0.187 176.443 176.600 0.049 0.000 0.991 121 E CA 1.030 57.461 56.400 0.053 0.000 0.799 121 E CB -0.016 29.684 29.700 0.000 0.000 0.748 121 E HN 0.284 nan 8.360 nan 0.000 0.449 122 V N 1.575 121.512 119.914 0.039 0.000 2.293 122 V HA 0.396 4.516 4.120 0.000 0.000 0.275 122 V C -0.162 175.956 176.094 0.040 0.000 1.021 122 V CA -0.648 61.658 62.300 0.011 0.000 0.815 122 V CB 1.001 32.803 31.823 -0.035 0.000 1.025 122 V HN 0.113 nan 8.190 nan 0.000 0.448 123 A N 3.722 126.538 122.820 -0.007 0.000 2.366 123 A HA 0.465 4.785 4.320 0.000 0.000 0.272 123 A C 0.323 177.817 177.584 -0.150 0.000 1.135 123 A CA -0.338 51.598 52.037 -0.168 0.000 0.804 123 A CB 0.258 18.996 19.000 -0.435 0.000 1.064 123 A HN 0.893 nan 8.150 nan 0.000 0.499 124 E N 2.192 122.312 120.200 -0.133 0.000 2.220 124 E HA 0.373 4.724 4.350 0.000 0.000 0.272 124 E C -1.214 175.333 176.600 -0.088 0.000 1.099 124 E CA -0.052 56.303 56.400 -0.076 0.000 0.907 124 E CB 0.240 29.926 29.700 -0.025 0.000 1.022 124 E HN 0.339 nan 8.360 nan 0.000 0.428 125 V N 7.317 127.201 119.914 -0.049 0.000 2.488 125 V HA 0.343 4.463 4.120 0.000 0.000 0.293 125 V C -0.261 175.845 176.094 0.021 0.000 1.027 125 V CA -0.742 61.547 62.300 -0.018 0.000 0.862 125 V CB 0.855 32.654 31.823 -0.040 0.000 1.008 125 V HN 0.614 nan 8.190 nan 0.000 0.428 126 I N 1.654 122.266 120.570 0.071 0.000 2.466 126 I HA 1.013 5.183 4.170 0.000 0.000 0.289 126 I C -0.127 176.065 176.117 0.124 0.000 1.026 126 I CA -0.882 60.473 61.300 0.091 0.000 1.078 126 I CB 2.177 40.236 38.000 0.099 0.000 1.249 126 I HN 0.547 nan 8.210 nan 0.000 0.429 127 A N 7.461 130.332 122.820 0.085 0.000 2.288 127 A HA 0.854 5.174 4.320 0.000 0.000 0.320 127 A C -0.792 176.846 177.584 0.092 0.000 1.217 127 A CA -0.589 51.491 52.037 0.072 0.000 0.840 127 A CB 1.010 20.032 19.000 0.036 0.000 1.179 127 A HN 0.792 nan 8.150 nan 0.000 0.504 128 L N 4.413 125.702 121.223 0.111 0.000 2.313 128 L HA 0.484 4.824 4.340 0.000 0.000 0.283 128 L C -2.204 174.721 176.870 0.092 0.000 1.013 128 L CA -2.028 52.883 54.840 0.118 0.000 0.816 128 L CB 2.381 44.551 42.059 0.185 0.000 1.236 128 L HN 0.502 nan 8.230 nan 0.000 0.419 129 P HA 0.137 nan 4.420 nan 0.000 0.279 129 P C -0.716 176.650 177.300 0.111 0.000 1.239 129 P CA -0.334 62.818 63.100 0.086 0.000 0.789 129 P CB 1.570 33.310 31.700 0.067 0.000 0.933 130 V N 3.890 123.894 119.914 0.149 0.000 2.368 130 V HA 0.094 4.214 4.120 0.000 0.000 0.266 130 V C 1.781 178.030 176.094 0.257 0.000 1.045 130 V CA 0.173 62.583 62.300 0.183 0.000 0.899 130 V CB 0.419 32.355 31.823 0.187 0.000 1.006 130 V HN 0.675 nan 8.190 nan 0.000 0.470 131 E N 3.437 123.752 120.200 0.192 0.000 2.076 131 E HA -0.005 4.345 4.350 0.000 0.000 0.190 131 E C 0.440 177.205 176.600 0.276 0.000 0.979 131 E CA 0.795 57.310 56.400 0.191 0.000 0.807 131 E CB 0.446 30.213 29.700 0.113 0.000 0.761 131 E HN 0.788 nan 8.360 nan 0.000 0.454 132 Q N -1.793 118.131 119.800 0.206 0.000 2.544 132 Q HA 0.642 4.982 4.340 0.000 0.000 0.291 132 Q C -0.570 175.463 176.000 0.056 0.000 1.068 132 Q CA -0.681 55.219 55.803 0.162 0.000 0.785 132 Q CB 2.619 31.421 28.738 0.107 0.000 1.481 132 Q HN 0.194 nan 8.270 nan 0.000 0.430 133 G N 0.649 109.450 108.800 0.003 0.000 2.323 133 G HA2 0.052 4.012 3.960 0.000 0.000 0.291 133 G HA3 0.052 4.012 3.960 0.000 0.000 0.291 133 G C -1.701 173.194 174.900 -0.009 0.000 1.278 133 G CA -0.875 44.206 45.100 -0.031 0.000 0.860 133 G HN 0.392 nan 8.290 nan 0.000 0.504 134 N N 0.585 119.283 118.700 -0.004 0.000 2.399 134 N HA 0.172 4.912 4.740 0.000 0.000 0.259 134 N C 1.133 176.698 175.510 0.091 0.000 1.160 134 N CA -0.474 52.604 53.050 0.046 0.000 0.946 134 N CB 0.262 38.755 38.487 0.011 0.000 1.156 134 N HN 0.484 nan 8.380 nan 0.000 0.489 135 F N 7.084 127.020 119.950 -0.023 0.000 2.065 135 F HA -0.089 4.438 4.527 0.000 0.000 0.298 135 F C -0.825 174.991 175.800 0.027 0.000 1.112 135 F CA 1.225 59.210 58.000 -0.025 0.000 1.212 135 F CB -0.707 38.303 39.000 0.017 0.000 0.975 135 F HN 0.451 nan 8.300 nan 0.000 0.476 136 P HA -0.280 nan 4.420 nan 0.000 0.216 136 P C 1.334 178.565 177.300 -0.115 0.000 1.157 136 P CA 2.159 65.133 63.100 -0.211 0.000 0.880 136 P CB -0.508 31.178 31.700 -0.024 0.000 0.791 137 Y N 0.131 120.363 120.300 -0.113 0.000 2.200 137 Y HA -0.148 4.402 4.550 0.000 0.000 0.290 137 Y C 2.169 178.084 175.900 0.024 0.000 1.137 137 Y CA 1.391 59.485 58.100 -0.009 0.000 1.163 137 Y CB -0.957 37.483 38.460 -0.034 0.000 0.988 137 Y HN -0.224 nan 8.280 nan 0.000 0.518 138 L N 0.084 121.290 121.223 -0.028 0.000 2.083 138 L HA -0.262 4.079 4.340 0.000 0.000 0.209 138 L C 2.650 179.393 176.870 -0.210 0.000 1.083 138 L CA 1.772 56.507 54.840 -0.175 0.000 0.752 138 L CB -0.669 41.144 42.059 -0.411 0.000 0.899 138 L HN 0.306 nan 8.230 nan 0.000 0.433 139 Q N -0.665 118.924 119.800 -0.352 0.000 2.084 139 Q HA -0.266 4.074 4.340 0.000 0.000 0.202 139 Q C 2.129 178.022 176.000 -0.179 0.000 0.978 139 Q CA 1.965 57.563 55.803 -0.342 0.000 0.844 139 Q CB -0.228 28.124 28.738 -0.642 0.000 0.898 139 Q HN 0.556 nan 8.270 nan 0.000 0.426 140 W N -0.023 121.075 121.300 -0.336 0.000 2.358 140 W HA -0.185 4.475 4.660 0.000 0.000 0.303 140 W C 1.683 178.019 176.519 -0.305 0.000 1.208 140 W CA 1.350 58.517 57.345 -0.297 0.000 1.274 140 W CB -0.342 28.930 29.460 -0.314 0.000 1.138 140 W HN -0.085 nan 8.180 nan 0.000 0.515 141 V N 1.441 121.055 119.914 -0.501 0.000 2.407 141 V HA -0.307 3.813 4.120 0.000 0.000 0.248 141 V C 2.625 178.445 176.094 -0.458 0.000 1.055 141 V CA 2.356 64.274 62.300 -0.637 0.000 1.049 141 V CB -0.988 30.602 31.823 -0.388 0.000 0.662 141 V HN 0.240 nan 8.190 nan 0.000 0.455 142 R N -0.385 119.941 120.500 -0.290 0.000 2.066 142 R HA -0.183 4.157 4.340 0.000 0.000 0.232 142 R C 2.455 178.617 176.300 -0.231 0.000 1.131 142 R CA 1.803 57.785 56.100 -0.195 0.000 0.955 142 R CB -0.213 30.031 30.300 -0.094 0.000 0.851 142 R HN 0.548 nan 8.270 nan 0.000 0.432 143 Q N -0.112 119.536 119.800 -0.253 0.000 2.077 143 Q HA -0.160 4.180 4.340 0.000 0.000 0.206 143 Q C 1.953 177.786 176.000 -0.277 0.000 0.989 143 Q CA 2.353 58.025 55.803 -0.217 0.000 0.853 143 Q CB -0.095 28.543 28.738 -0.166 0.000 0.907 143 Q HN 0.408 nan 8.270 nan 0.000 0.418 144 V N -2.069 117.561 119.914 -0.474 0.000 3.573 144 V HA 0.030 4.150 4.120 0.000 0.000 0.270 144 V C 1.335 177.222 176.094 -0.344 0.000 1.221 144 V CA 1.390 63.421 62.300 -0.449 0.000 1.163 144 V CB -0.401 30.989 31.823 -0.722 0.000 0.847 144 V HN 0.438 nan 8.190 nan 0.000 0.468 145 T N -4.615 109.759 114.554 -0.301 0.000 3.040 145 T HA 0.286 4.637 4.350 0.000 0.000 0.266 145 T C 0.636 175.243 174.700 -0.156 0.000 1.005 145 T CA -0.316 61.652 62.100 -0.220 0.000 0.906 145 T CB 0.278 69.014 68.868 -0.220 0.000 1.082 145 T HN 0.392 nan 8.240 nan 0.000 0.531 146 E N 0.000 120.114 120.200 -0.143 0.000 2.725 146 E HA 0.000 4.350 4.350 0.000 0.000 0.291 146 E CA 0.000 56.340 56.400 -0.101 0.000 0.976 146 E CB 0.000 29.648 29.700 -0.087 0.000 0.812 146 E HN 0.000 nan 8.360 nan 0.000 0.440