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 3cwf_1_A DATA FIRST_RESID 33 DATA SEQUENCE TSDQRKAEEH IEKEAKYLAS LLDAGNLNNQ ANEKIIKDAG GALDVSASVI DATA SEQUENCE DTDGKVLYGS NGRSADSQKV QALVSGHEGI LSXTDNKLYY GLSLRSEGEK DATA SEQUENCE TGYVLLSAS 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 33 T HA 0.000 nan 4.350 nan 0.000 0.228 33 T C 0.000 174.691 174.700 -0.016 0.000 1.109 33 T CA 0.000 62.090 62.100 -0.016 0.000 1.349 33 T CB 0.000 68.862 68.868 -0.010 0.000 0.612 34 S N 1.452 117.140 115.700 -0.019 0.000 2.566 34 S HA 0.156 4.626 4.470 -0.000 0.000 0.234 34 S C 2.013 176.589 174.600 -0.041 0.000 1.075 34 S CA 1.556 59.740 58.200 -0.026 0.000 0.926 34 S CB -0.291 62.897 63.200 -0.020 0.000 0.811 34 S HN 0.855 nan 8.310 nan 0.000 0.518 35 D N 0.709 121.088 120.400 -0.036 0.000 2.219 35 D HA -0.067 4.573 4.640 -0.000 0.000 0.205 35 D C 1.869 178.136 176.300 -0.056 0.000 0.970 35 D CA 1.318 55.291 54.000 -0.045 0.000 0.851 35 D CB -0.661 40.123 40.800 -0.028 0.000 0.943 35 D HN 0.632 nan 8.370 nan 0.000 0.488 36 Q N -0.685 119.090 119.800 -0.042 0.000 2.049 36 Q HA -0.104 4.236 4.340 -0.000 0.000 0.198 36 Q C 2.781 178.751 176.000 -0.050 0.000 0.971 36 Q CA 1.698 57.479 55.803 -0.037 0.000 0.833 36 Q CB -0.129 28.598 28.738 -0.018 0.000 0.896 36 Q HN 0.533 nan 8.270 nan 0.000 0.434 37 R N 1.505 121.974 120.500 -0.051 0.000 2.148 37 R HA -0.096 4.244 4.340 -0.000 0.000 0.227 37 R C 1.863 178.096 176.300 -0.111 0.000 1.103 37 R CA 1.660 57.727 56.100 -0.055 0.000 0.983 37 R CB -0.877 29.401 30.300 -0.038 0.000 0.874 37 R HN 0.350 nan 8.270 nan 0.000 0.451 38 K N -0.167 120.134 120.400 -0.165 0.000 2.025 38 K HA 0.015 4.335 4.320 -0.000 0.000 0.207 38 K C 2.454 178.744 176.600 -0.516 0.000 1.049 38 K CA 1.146 57.229 56.287 -0.341 0.000 0.933 38 K CB -0.401 31.930 32.500 -0.282 0.000 0.714 38 K HN 0.344 nan 8.250 nan 0.000 0.438 39 A N 1.658 124.310 122.820 -0.279 0.000 1.892 39 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 39 A C 1.883 179.413 177.584 -0.091 0.000 1.188 39 A CA 1.946 53.890 52.037 -0.155 0.000 0.631 39 A CB -0.577 18.382 19.000 -0.069 0.000 0.822 39 A HN 0.522 nan 8.150 nan 0.000 0.447 40 E N -0.677 119.482 120.200 -0.068 0.000 2.106 40 E HA -0.186 4.163 4.350 -0.000 0.000 0.192 40 E C 2.062 178.648 176.600 -0.023 0.000 0.984 40 E CA 1.182 57.579 56.400 -0.005 0.000 0.806 40 E CB -0.149 29.566 29.700 0.024 0.000 0.750 40 E HN 0.743 nan 8.360 nan 0.000 0.458 41 E N -0.027 120.131 120.200 -0.072 0.000 2.051 41 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 41 E C 1.957 178.570 176.600 0.022 0.000 0.991 41 E CA 1.011 57.385 56.400 -0.043 0.000 0.799 41 E CB -0.075 29.589 29.700 -0.060 0.000 0.748 41 E HN 0.472 nan 8.360 nan 0.000 0.449 42 H N 0.124 119.160 119.070 -0.057 0.000 2.321 42 H HA -0.090 4.466 4.556 -0.000 0.000 0.300 42 H C 2.359 177.632 175.328 -0.093 0.000 1.087 42 H CA 0.908 56.917 56.048 -0.065 0.000 1.319 42 H CB 0.058 29.794 29.762 -0.045 0.000 1.379 42 H HN 0.143 nan 8.280 nan 0.000 0.501 43 I N 0.955 121.545 120.570 0.033 0.000 2.394 43 I HA -0.226 3.944 4.170 -0.000 0.000 0.251 43 I C 2.554 178.492 176.117 -0.298 0.000 1.136 43 I CA 1.113 62.384 61.300 -0.050 0.000 1.425 43 I CB -0.066 37.945 38.000 0.018 0.000 1.079 43 I HN 0.356 nan 8.210 nan 0.000 0.425 44 E N 0.786 120.708 120.200 -0.463 0.000 2.051 44 E HA -0.260 4.090 4.350 -0.000 0.000 0.192 44 E C 2.000 178.335 176.600 -0.441 0.000 0.991 44 E CA 1.116 56.966 56.400 -0.917 0.000 0.799 44 E CB 0.126 29.517 29.700 -0.514 0.000 0.748 44 E HN 0.294 nan 8.360 nan 0.000 0.449 45 K N 0.791 121.081 120.400 -0.182 0.000 2.057 45 K HA -0.139 4.181 4.320 -0.000 0.000 0.206 45 K C 2.059 178.649 176.600 -0.017 0.000 1.050 45 K CA 1.368 57.614 56.287 -0.068 0.000 0.935 45 K CB -0.404 32.078 32.500 -0.030 0.000 0.715 45 K HN 0.287 nan 8.250 nan 0.000 0.439 46 E N 0.791 120.978 120.200 -0.023 0.000 2.097 46 E HA -0.195 4.155 4.350 -0.000 0.000 0.196 46 E C 2.012 178.665 176.600 0.088 0.000 1.000 46 E CA 1.418 57.853 56.400 0.057 0.000 0.804 46 E CB -0.154 29.566 29.700 0.034 0.000 0.740 46 E HN 0.337 nan 8.360 nan 0.000 0.454 47 A N 1.534 124.348 122.820 -0.010 0.000 1.873 47 A HA -0.204 4.115 4.320 -0.000 0.000 0.215 47 A C 1.950 179.582 177.584 0.079 0.000 1.186 47 A CA 1.411 53.479 52.037 0.051 0.000 0.616 47 A CB -0.273 18.770 19.000 0.071 0.000 0.823 47 A HN 0.034 nan 8.150 nan 0.000 0.442 48 K N -1.568 118.861 120.400 0.049 0.000 2.063 48 K HA -0.203 4.117 4.320 -0.000 0.000 0.208 48 K C 1.995 178.653 176.600 0.096 0.000 1.048 48 K CA 1.812 58.146 56.287 0.078 0.000 0.928 48 K CB -0.451 32.085 32.500 0.059 0.000 0.713 48 K HN 0.619 nan 8.250 nan 0.000 0.442 49 Y N 1.977 122.276 120.300 -0.001 0.000 2.145 49 Y HA -0.202 4.347 4.550 -0.000 0.000 0.286 49 Y C 1.833 177.744 175.900 0.017 0.000 1.145 49 Y CA 1.367 59.468 58.100 0.002 0.000 1.148 49 Y CB -0.379 38.074 38.460 -0.011 0.000 0.981 49 Y HN -0.071 nan 8.280 nan 0.000 0.507 50 L N -0.277 120.861 121.223 -0.141 0.000 2.056 50 L HA -0.191 4.149 4.340 -0.000 0.000 0.207 50 L C 2.815 179.613 176.870 -0.120 0.000 1.078 50 L CA 1.126 55.853 54.840 -0.188 0.000 0.749 50 L CB -1.101 40.952 42.059 -0.011 0.000 0.901 50 L HN 0.341 nan 8.230 nan 0.000 0.433 51 A N 0.377 123.178 122.820 -0.033 0.000 1.908 51 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 51 A C 2.531 180.091 177.584 -0.039 0.000 1.181 51 A CA 2.148 54.182 52.037 -0.005 0.000 0.627 51 A CB -0.768 18.260 19.000 0.046 0.000 0.818 51 A HN 0.541 nan 8.150 nan 0.000 0.445 52 S N -0.207 115.452 115.700 -0.069 0.000 2.419 52 S HA -0.057 4.413 4.470 -0.000 0.000 0.233 52 S C 1.734 176.270 174.600 -0.106 0.000 1.016 52 S CA 1.421 59.580 58.200 -0.068 0.000 0.974 52 S CB -0.603 62.570 63.200 -0.045 0.000 0.786 52 S HN 0.472 nan 8.310 nan 0.000 0.492 53 L N 0.289 121.403 121.223 -0.183 0.000 2.341 53 L HA 0.299 4.639 4.340 -0.000 0.000 0.214 53 L C 0.686 177.503 176.870 -0.088 0.000 1.115 53 L CA 0.189 54.925 54.840 -0.174 0.000 0.820 53 L CB -0.337 41.556 42.059 -0.277 0.000 0.944 53 L HN 0.269 nan 8.230 nan 0.000 0.452 54 L N 0.399 121.588 121.223 -0.057 0.000 2.371 54 L HA 0.119 4.459 4.340 -0.000 0.000 0.272 54 L C 0.008 176.872 176.870 -0.010 0.000 1.124 54 L CA -0.392 54.439 54.840 -0.014 0.000 0.816 54 L CB 0.673 42.743 42.059 0.018 0.000 1.129 54 L HN -0.078 nan 8.230 nan 0.000 0.448 55 D N 1.990 122.389 120.400 -0.001 0.000 2.422 55 D HA 0.239 4.879 4.640 -0.000 0.000 0.227 55 D C 0.659 176.965 176.300 0.009 0.000 1.190 55 D CA -0.205 53.795 54.000 -0.000 0.000 0.905 55 D CB 1.599 42.398 40.800 -0.003 0.000 1.034 55 D HN 0.555 nan 8.370 nan 0.000 0.507 56 A N 2.957 125.777 122.820 -0.000 0.000 2.167 56 A HA 0.153 4.473 4.320 -0.000 0.000 0.214 56 A C 1.970 179.547 177.584 -0.011 0.000 1.151 56 A CA 0.872 52.905 52.037 -0.007 0.000 0.735 56 A CB -0.182 18.806 19.000 -0.020 0.000 0.802 56 A HN 0.591 nan 8.150 nan 0.000 0.467 57 G N -0.592 108.204 108.800 -0.007 0.000 2.511 57 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.217 57 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.217 57 G C 0.546 175.446 174.900 0.000 0.000 1.133 57 G CA 0.245 45.341 45.100 -0.007 0.000 0.792 57 G HN 0.471 nan 8.290 nan 0.000 0.539 58 N N 0.424 119.129 118.700 0.009 0.000 2.703 58 N HA 0.254 4.993 4.740 -0.000 0.000 0.283 58 N C 0.964 176.501 175.510 0.045 0.000 1.851 58 N CA -0.217 52.845 53.050 0.020 0.000 0.826 58 N CB 1.219 39.714 38.487 0.013 0.000 1.239 58 N HN 0.069 nan 8.380 nan 0.000 0.495 59 L N -0.015 121.239 121.223 0.052 0.000 2.046 59 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 59 L C 0.936 177.932 176.870 0.211 0.000 1.077 59 L CA 1.090 55.993 54.840 0.104 0.000 0.747 59 L CB -0.007 42.076 42.059 0.041 0.000 0.896 59 L HN 0.197 nan 8.230 nan 0.000 0.432 60 N N 1.368 120.158 118.700 0.149 0.000 3.298 60 N HA 0.035 4.775 4.740 -0.000 0.000 0.292 60 N C -0.874 174.712 175.510 0.127 0.000 1.271 60 N CA -0.113 53.054 53.050 0.195 0.000 1.184 60 N CB -0.459 38.092 38.487 0.107 0.000 1.452 60 N HN 0.386 nan 8.380 nan 0.000 0.534 61 N N -0.941 117.820 118.700 0.101 0.000 2.629 61 N HA 0.190 4.930 4.740 -0.000 0.000 0.279 61 N C 0.412 175.878 175.510 -0.073 0.000 1.344 61 N CA -0.514 52.545 53.050 0.014 0.000 0.789 61 N CB 0.802 39.290 38.487 0.003 0.000 1.508 61 N HN -0.023 nan 8.380 nan 0.000 0.516 62 Q N -0.372 119.381 119.800 -0.079 0.000 2.137 62 Q HA 0.135 4.475 4.340 -0.000 0.000 0.198 62 Q C 1.738 177.649 176.000 -0.148 0.000 0.960 62 Q CA 1.555 57.288 55.803 -0.116 0.000 0.847 62 Q CB -0.170 28.529 28.738 -0.066 0.000 0.915 62 Q HN 0.762 nan 8.270 nan 0.000 0.448 63 A N 1.542 124.298 122.820 -0.107 0.000 1.877 63 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 63 A C 1.805 179.309 177.584 -0.133 0.000 1.186 63 A CA 1.602 53.581 52.037 -0.096 0.000 0.620 63 A CB -0.480 18.485 19.000 -0.057 0.000 0.822 63 A HN 0.273 nan 8.150 nan 0.000 0.443 64 N N -0.451 118.155 118.700 -0.156 0.000 2.142 64 N HA -0.152 4.588 4.740 -0.000 0.000 0.186 64 N C 1.762 177.026 175.510 -0.411 0.000 1.023 64 N CA 1.456 54.405 53.050 -0.169 0.000 0.852 64 N CB -0.418 38.058 38.487 -0.018 0.000 0.998 64 N HN 0.762 nan 8.380 nan 0.000 0.424 65 E N 1.326 121.033 120.200 -0.822 0.000 2.070 65 E HA -0.239 4.110 4.350 -0.000 0.000 0.197 65 E C 1.905 178.268 176.600 -0.396 0.000 1.004 65 E CA 1.381 57.156 56.400 -1.041 0.000 0.805 65 E CB 0.008 29.191 29.700 -0.862 0.000 0.744 65 E HN 0.232 nan 8.360 nan 0.000 0.451 66 K N 0.363 120.612 120.400 -0.252 0.000 2.032 66 K HA -0.190 4.129 4.320 -0.000 0.000 0.209 66 K C 2.201 178.746 176.600 -0.092 0.000 1.048 66 K CA 1.779 57.987 56.287 -0.131 0.000 0.927 66 K CB -0.238 32.204 32.500 -0.097 0.000 0.712 66 K HN 0.200 nan 8.250 nan 0.000 0.441 67 I N 1.063 121.575 120.570 -0.097 0.000 2.194 67 I HA -0.316 3.854 4.170 -0.000 0.000 0.246 67 I C 2.137 178.237 176.117 -0.029 0.000 1.093 67 I CA 0.896 62.161 61.300 -0.058 0.000 1.355 67 I CB -0.164 37.799 38.000 -0.062 0.000 1.046 67 I HN 0.253 nan 8.210 nan 0.000 0.413 68 I N 0.541 121.098 120.570 -0.021 0.000 2.406 68 I HA -0.210 3.960 4.170 -0.000 0.000 0.249 68 I C 2.465 178.610 176.117 0.046 0.000 1.122 68 I CA 1.334 62.664 61.300 0.050 0.000 1.431 68 I CB -1.056 37.048 38.000 0.172 0.000 1.087 68 I HN 0.258 nan 8.210 nan 0.000 0.424 69 K N 1.076 121.483 120.400 0.012 0.000 2.026 69 K HA -0.205 4.115 4.320 -0.000 0.000 0.208 69 K C 1.627 178.237 176.600 0.017 0.000 1.048 69 K CA 1.862 58.159 56.287 0.017 0.000 0.929 69 K CB 0.074 32.569 32.500 -0.008 0.000 0.713 69 K HN 0.137 nan 8.250 nan 0.000 0.439 70 D N 0.306 120.709 120.400 0.006 0.000 2.084 70 D HA -0.100 4.540 4.640 -0.000 0.000 0.196 70 D C 1.862 178.182 176.300 0.033 0.000 0.985 70 D CA 1.577 55.585 54.000 0.014 0.000 0.826 70 D CB -0.392 40.411 40.800 0.005 0.000 0.978 70 D HN 0.370 nan 8.370 nan 0.000 0.456 71 A N 0.755 123.601 122.820 0.043 0.000 1.898 71 A HA 0.028 4.348 4.320 -0.000 0.000 0.216 71 A C 2.360 179.994 177.584 0.082 0.000 1.181 71 A CA 2.007 54.092 52.037 0.080 0.000 0.620 71 A CB -1.143 17.907 19.000 0.083 0.000 0.819 71 A HN 0.290 nan 8.150 nan 0.000 0.442 72 G N -0.369 108.471 108.800 0.067 0.000 2.469 72 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.219 72 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.219 72 G C 1.528 176.457 174.900 0.049 0.000 1.150 72 G CA 1.356 46.494 45.100 0.064 0.000 0.763 72 G HN 0.711 nan 8.290 nan 0.000 0.561 73 G N 0.882 109.706 108.800 0.040 0.000 2.402 73 G HA2 0.088 4.048 3.960 -0.000 0.000 0.216 73 G HA3 0.088 4.048 3.960 -0.000 0.000 0.216 73 G C 2.017 176.932 174.900 0.025 0.000 1.162 73 G CA 1.451 46.568 45.100 0.029 0.000 0.777 73 G HN 0.667 nan 8.290 nan 0.000 0.539 74 A N 0.142 122.981 122.820 0.031 0.000 2.014 74 A HA 0.270 4.590 4.320 -0.000 0.000 0.218 74 A C 2.249 179.843 177.584 0.016 0.000 1.163 74 A CA 0.764 52.816 52.037 0.024 0.000 0.652 74 A CB -0.199 18.820 19.000 0.032 0.000 0.808 74 A HN 0.348 nan 8.150 nan 0.000 0.449 75 L N -1.285 119.957 121.223 0.031 0.000 2.567 75 L HA 0.056 4.396 4.340 -0.000 0.000 0.225 75 L C 0.404 177.280 176.870 0.010 0.000 1.119 75 L CA 0.440 55.289 54.840 0.016 0.000 0.871 75 L CB -0.164 41.924 42.059 0.048 0.000 1.036 75 L HN 0.423 nan 8.230 nan 0.000 0.459 76 D N 0.540 120.951 120.400 0.017 0.000 2.705 76 D HA -0.182 4.458 4.640 -0.000 0.000 0.240 76 D C -0.737 175.574 176.300 0.019 0.000 1.137 76 D CA 0.485 54.494 54.000 0.015 0.000 0.677 76 D CB -0.676 40.127 40.800 0.006 0.000 1.049 76 D HN 0.020 nan 8.370 nan 0.000 0.427 77 V N 0.156 120.088 119.914 0.030 0.000 2.971 77 V HA 0.652 4.772 4.120 -0.000 0.000 0.309 77 V C -0.374 175.746 176.094 0.042 0.000 1.130 77 V CA -0.373 61.947 62.300 0.033 0.000 0.964 77 V CB 2.398 34.246 31.823 0.041 0.000 1.029 77 V HN 0.186 nan 8.190 nan 0.000 0.427 78 S N 4.567 120.291 115.700 0.039 0.000 2.465 78 S HA 0.794 5.264 4.470 -0.000 0.000 0.279 78 S C -0.111 174.534 174.600 0.073 0.000 1.201 78 S CA 0.070 58.301 58.200 0.052 0.000 1.053 78 S CB 1.057 64.282 63.200 0.042 0.000 0.953 78 S HN 1.273 nan 8.310 nan 0.000 0.488 79 A N 3.139 126.010 122.820 0.085 0.000 2.374 79 A HA 0.776 5.096 4.320 -0.000 0.000 0.305 79 A C -0.252 177.392 177.584 0.100 0.000 1.053 79 A CA -0.656 51.441 52.037 0.100 0.000 0.726 79 A CB 1.354 20.416 19.000 0.102 0.000 1.229 79 A HN 0.595 nan 8.150 nan 0.000 0.431 80 S N 0.268 116.019 115.700 0.084 0.000 2.536 80 S HA 0.672 5.142 4.470 -0.000 0.000 0.298 80 S C -0.549 174.046 174.600 -0.009 0.000 1.083 80 S CA -0.488 57.736 58.200 0.039 0.000 0.995 80 S CB 1.750 64.965 63.200 0.026 0.000 1.058 80 S HN 0.655 nan 8.310 nan 0.000 0.488 81 V N 3.359 123.176 119.914 -0.161 0.000 2.435 81 V HA 0.569 4.689 4.120 -0.000 0.000 0.290 81 V C -0.758 175.182 176.094 -0.257 0.000 1.030 81 V CA -0.487 61.666 62.300 -0.246 0.000 0.881 81 V CB 1.217 32.756 31.823 -0.472 0.000 0.983 81 V HN 0.713 nan 8.190 nan 0.000 0.445 82 I N 4.128 124.647 120.570 -0.086 0.000 2.545 82 I HA 0.434 4.604 4.170 -0.000 0.000 0.292 82 I C -0.229 175.902 176.117 0.023 0.000 1.040 82 I CA -0.507 60.790 61.300 -0.005 0.000 1.068 82 I CB 2.068 40.126 38.000 0.096 0.000 1.251 82 I HN 0.771 nan 8.210 nan 0.000 0.424 83 D N 1.797 122.195 120.400 -0.002 0.000 2.447 83 D HA 0.097 4.737 4.640 -0.000 0.000 0.265 83 D C 1.218 177.551 176.300 0.054 0.000 1.250 83 D CA -0.162 53.828 54.000 -0.017 0.000 1.046 83 D CB 0.266 41.049 40.800 -0.028 0.000 1.095 83 D HN 0.650 nan 8.370 nan 0.000 0.555 84 T N -3.876 110.675 114.554 -0.005 0.000 3.035 84 T HA -0.087 4.263 4.350 -0.000 0.000 0.268 84 T C 0.712 175.476 174.700 0.107 0.000 1.109 84 T CA 0.624 62.757 62.100 0.056 0.000 1.119 84 T CB -0.294 68.556 68.868 -0.030 0.000 0.900 84 T HN 0.316 nan 8.240 nan 0.000 0.503 85 D N 1.273 121.709 120.400 0.060 0.000 2.349 85 D HA 0.199 4.839 4.640 -0.000 0.000 0.224 85 D C 1.739 178.062 176.300 0.038 0.000 1.029 85 D CA 0.849 54.873 54.000 0.041 0.000 0.879 85 D CB -0.044 40.767 40.800 0.019 0.000 0.906 85 D HN 0.649 nan 8.370 nan 0.000 0.528 86 G N 1.735 110.573 108.800 0.064 0.000 2.176 86 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.253 86 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.253 86 G C 0.436 175.340 174.900 0.006 0.000 0.979 86 G CA 0.137 45.252 45.100 0.025 0.000 0.641 86 G HN 0.380 nan 8.290 nan 0.000 0.530 87 K N 0.983 121.388 120.400 0.008 0.000 2.339 87 K HA 0.504 4.824 4.320 -0.000 0.000 0.286 87 K C 0.516 177.100 176.600 -0.027 0.000 1.050 87 K CA -0.532 55.750 56.287 -0.009 0.000 0.956 87 K CB 0.766 33.262 32.500 -0.007 0.000 0.990 87 K HN 0.033 nan 8.250 nan 0.000 0.475 88 V N 7.217 127.110 119.914 -0.035 0.000 2.455 88 V HA 0.029 4.149 4.120 -0.000 0.000 0.273 88 V C 1.331 177.373 176.094 -0.087 0.000 1.045 88 V CA -0.155 62.107 62.300 -0.064 0.000 0.976 88 V CB 0.904 32.705 31.823 -0.038 0.000 0.993 88 V HN 0.840 nan 8.190 nan 0.000 0.475 89 L N 4.803 125.902 121.223 -0.207 0.000 2.145 89 L HA 0.210 4.550 4.340 -0.000 0.000 0.201 89 L C 0.327 177.140 176.870 -0.094 0.000 1.075 89 L CA 0.902 55.612 54.840 -0.217 0.000 0.773 89 L CB -0.072 41.719 42.059 -0.446 0.000 0.936 89 L HN 0.821 nan 8.230 nan 0.000 0.451 90 Y N -2.509 117.805 120.300 0.025 0.000 2.702 90 Y HA 0.703 5.253 4.550 -0.000 0.000 0.336 90 Y C -0.564 175.354 175.900 0.029 0.000 1.203 90 Y CA -1.339 56.774 58.100 0.023 0.000 1.072 90 Y CB 0.580 39.050 38.460 0.017 0.000 1.327 90 Y HN -0.150 nan 8.280 nan 0.000 0.456 91 G N -0.421 108.523 108.800 0.241 0.000 2.692 91 G HA2 0.455 4.415 3.960 -0.000 0.000 0.291 91 G HA3 0.455 4.415 3.960 -0.000 0.000 0.291 91 G C -0.144 174.843 174.900 0.145 0.000 1.423 91 G CA -0.565 44.637 45.100 0.171 0.000 0.843 91 G HN 1.247 nan 8.290 nan 0.000 0.486 92 S N -0.700 115.069 115.700 0.116 0.000 2.481 92 S HA -0.047 4.423 4.470 -0.000 0.000 0.231 92 S C 1.137 175.774 174.600 0.062 0.000 0.996 92 S CA 1.335 59.584 58.200 0.082 0.000 0.942 92 S CB 0.033 63.277 63.200 0.073 0.000 0.768 92 S HN 0.446 nan 8.310 nan 0.000 0.520 93 N N 1.150 119.888 118.700 0.063 0.000 2.416 93 N HA 0.402 5.142 4.740 -0.000 0.000 0.267 93 N C 0.072 175.612 175.510 0.050 0.000 1.294 93 N CA 0.682 53.762 53.050 0.049 0.000 0.891 93 N CB 0.721 39.235 38.487 0.045 0.000 1.238 93 N HN 0.620 nan 8.380 nan 0.000 0.508 94 G N 0.755 109.590 108.800 0.058 0.000 2.629 94 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.686 94 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.686 94 G C -0.781 174.158 174.900 0.064 0.000 1.232 94 G CA -0.942 44.191 45.100 0.056 0.000 0.803 94 G HN 0.343 nan 8.290 nan 0.000 0.638 95 R N 0.805 121.341 120.500 0.060 0.000 3.701 95 R HA 0.484 4.824 4.340 -0.000 0.000 0.210 95 R C 0.355 176.674 176.300 0.032 0.000 1.598 95 R CA 0.569 56.702 56.100 0.054 0.000 1.427 95 R CB -0.829 29.508 30.300 0.060 0.000 1.339 95 R HN 0.925 nan 8.270 nan 0.000 0.720 96 S N -0.028 115.691 115.700 0.032 0.000 2.607 96 S HA 0.885 5.355 4.470 -0.000 0.000 0.273 96 S C -1.233 173.385 174.600 0.029 0.000 1.148 96 S CA -0.911 57.303 58.200 0.025 0.000 0.833 96 S CB 2.200 65.418 63.200 0.029 0.000 1.130 96 S HN 0.379 nan 8.310 nan 0.000 0.470 97 A N 0.443 123.275 122.820 0.020 0.000 2.589 97 A HA 0.691 5.011 4.320 -0.000 0.000 0.296 97 A C -1.398 176.187 177.584 0.002 0.000 1.062 97 A CA -0.769 51.283 52.037 0.024 0.000 0.686 97 A CB 1.141 20.140 19.000 -0.001 0.000 1.282 97 A HN 0.909 nan 8.150 nan 0.000 0.404 98 D N 1.138 121.539 120.400 0.002 0.000 2.450 98 D HA 0.240 4.880 4.640 -0.000 0.000 0.247 98 D C 1.364 177.594 176.300 -0.117 0.000 1.162 98 D CA 1.217 55.181 54.000 -0.060 0.000 0.879 98 D CB 1.009 41.727 40.800 -0.138 0.000 1.163 98 D HN 0.432 nan 8.370 nan 0.000 0.472 99 S N 2.628 118.274 115.700 -0.090 0.000 2.370 99 S HA -0.242 4.228 4.470 -0.000 0.000 0.226 99 S C 1.682 176.200 174.600 -0.137 0.000 1.033 99 S CA 1.435 59.578 58.200 -0.096 0.000 1.011 99 S CB -0.100 63.060 63.200 -0.067 0.000 0.852 99 S HN 0.638 nan 8.310 nan 0.000 0.457 100 Q N -0.014 119.692 119.800 -0.156 0.000 2.124 100 Q HA -0.072 4.268 4.340 -0.000 0.000 0.202 100 Q C 2.227 178.077 176.000 -0.250 0.000 0.977 100 Q CA 1.108 56.801 55.803 -0.184 0.000 0.850 100 Q CB -0.049 28.588 28.738 -0.168 0.000 0.901 100 Q HN 0.303 nan 8.270 nan 0.000 0.429 101 K N 0.121 120.329 120.400 -0.319 0.000 2.062 101 K HA -0.058 4.262 4.320 -0.000 0.000 0.205 101 K C 2.145 178.574 176.600 -0.285 0.000 1.051 101 K CA 0.745 56.812 56.287 -0.367 0.000 0.941 101 K CB -0.540 31.619 32.500 -0.569 0.000 0.719 101 K HN 0.081 nan 8.250 nan 0.000 0.440 102 V N 1.721 121.496 119.914 -0.231 0.000 2.255 102 V HA -0.288 3.832 4.120 -0.000 0.000 0.247 102 V C 2.641 178.584 176.094 -0.253 0.000 1.051 102 V CA 1.840 64.009 62.300 -0.219 0.000 1.018 102 V CB -0.521 31.218 31.823 -0.140 0.000 0.641 102 V HN 0.376 nan 8.190 nan 0.000 0.445 103 Q N -0.580 119.094 119.800 -0.209 0.000 2.096 103 Q HA -0.278 4.062 4.340 -0.000 0.000 0.208 103 Q C 2.298 178.143 176.000 -0.258 0.000 0.993 103 Q CA 2.271 57.955 55.803 -0.199 0.000 0.862 103 Q CB -0.390 28.245 28.738 -0.173 0.000 0.915 103 Q HN 0.697 nan 8.270 nan 0.000 0.416 104 A N 0.108 122.737 122.820 -0.319 0.000 1.902 104 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 104 A C 1.996 179.386 177.584 -0.323 0.000 1.181 104 A CA 1.122 52.898 52.037 -0.435 0.000 0.623 104 A CB -0.665 18.056 19.000 -0.465 0.000 0.818 104 A HN 0.390 nan 8.150 nan 0.000 0.443 105 L N -0.546 120.457 121.223 -0.367 0.000 1.989 105 L HA -0.190 4.149 4.340 -0.000 0.000 0.211 105 L C 2.531 179.017 176.870 -0.641 0.000 1.071 105 L CA 1.358 55.856 54.840 -0.570 0.000 0.749 105 L CB -0.596 40.941 42.059 -0.871 0.000 0.890 105 L HN 0.247 nan 8.230 nan 0.000 0.431 106 V N -1.167 118.445 119.914 -0.504 0.000 2.469 106 V HA -0.277 3.843 4.120 -0.000 0.000 0.251 106 V C 2.433 178.483 176.094 -0.072 0.000 1.064 106 V CA 1.897 64.077 62.300 -0.199 0.000 1.066 106 V CB -0.403 31.354 31.823 -0.111 0.000 0.667 106 V HN 0.370 nan 8.190 nan 0.000 0.461 107 S N -0.515 115.124 115.700 -0.102 0.000 2.507 107 S HA 0.109 4.579 4.470 -0.000 0.000 0.235 107 S C 1.650 176.307 174.600 0.095 0.000 0.988 107 S CA 0.975 59.167 58.200 -0.012 0.000 0.944 107 S CB 0.017 63.170 63.200 -0.078 0.000 0.762 107 S HN 0.971 nan 8.310 nan 0.000 0.526 108 G N 0.549 109.395 108.800 0.078 0.000 2.159 108 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.227 108 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.227 108 G C -0.237 174.725 174.900 0.104 0.000 0.986 108 G CA -0.329 44.834 45.100 0.104 0.000 0.651 108 G HN 0.539 nan 8.290 nan 0.000 0.523 109 H N 1.136 120.154 119.070 -0.087 0.000 2.652 109 H HA 0.671 5.227 4.556 -0.000 0.000 0.349 109 H C 0.575 175.836 175.328 -0.111 0.000 1.099 109 H CA 0.458 56.448 56.048 -0.097 0.000 1.417 109 H CB 0.784 30.475 29.762 -0.118 0.000 1.457 109 H HN 0.526 nan 8.280 nan 0.000 0.568 110 E N 0.503 120.681 120.200 -0.037 0.000 2.446 110 E HA 0.521 4.870 4.350 -0.000 0.000 0.276 110 E C 0.083 176.549 176.600 -0.224 0.000 0.969 110 E CA -0.510 55.824 56.400 -0.110 0.000 0.800 110 E CB 2.817 32.487 29.700 -0.051 0.000 1.341 110 E HN 0.773 nan 8.360 nan 0.000 0.460 111 G N 0.816 109.315 108.800 -0.503 0.000 2.545 111 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.216 111 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.216 111 G C -0.569 173.864 174.900 -0.778 0.000 1.314 111 G CA -0.688 43.981 45.100 -0.718 0.000 0.906 111 G HN 0.378 nan 8.290 nan 0.000 0.563 112 I N 1.976 122.398 120.570 -0.246 0.000 2.598 112 I HA 0.167 4.337 4.170 -0.000 0.000 0.284 112 I C 1.646 177.753 176.117 -0.017 0.000 1.140 112 I CA 0.431 61.733 61.300 0.003 0.000 1.420 112 I CB 0.467 38.540 38.000 0.123 0.000 1.387 112 I HN 0.501 nan 8.210 nan 0.000 0.553 113 L N 4.878 126.120 121.223 0.030 0.000 2.515 113 L HA 0.119 4.459 4.340 -0.000 0.000 0.223 113 L C 1.890 178.798 176.870 0.064 0.000 1.079 113 L CA 0.099 54.951 54.840 0.019 0.000 0.857 113 L CB -0.458 41.577 42.059 -0.041 0.000 1.050 113 L HN 0.768 nan 8.230 nan 0.000 0.476 117 D N -0.035 120.396 120.400 0.051 0.000 2.408 117 D HA 0.652 5.292 4.640 -0.000 0.000 0.243 117 D C 0.503 176.832 176.300 0.048 0.000 1.075 117 D CA -0.477 53.548 54.000 0.043 0.000 0.832 117 D CB 0.458 41.274 40.800 0.027 0.000 1.162 117 D HN 0.789 nan 8.370 nan 0.000 0.515 118 N N -0.203 118.523 118.700 0.044 0.000 2.965 118 N HA -0.149 4.591 4.740 -0.000 0.000 0.232 118 N C -0.156 175.362 175.510 0.014 0.000 0.913 118 N CA 1.190 54.256 53.050 0.026 0.000 0.981 118 N CB -0.924 37.573 38.487 0.017 0.000 1.077 118 N HN 0.681 nan 8.380 nan 0.000 0.589 119 K N 0.463 120.884 120.400 0.035 0.000 2.159 119 K HA 0.394 4.714 4.320 -0.000 0.000 0.266 119 K C -0.529 176.011 176.600 -0.101 0.000 0.975 119 K CA -0.825 55.432 56.287 -0.051 0.000 0.865 119 K CB 1.452 33.935 32.500 -0.029 0.000 1.087 119 K HN -0.002 nan 8.250 nan 0.000 0.446 120 L N 4.510 125.595 121.223 -0.230 0.000 2.276 120 L HA 0.342 4.682 4.340 -0.000 0.000 0.286 120 L C -1.573 175.098 176.870 -0.333 0.000 1.061 120 L CA 0.051 54.802 54.840 -0.149 0.000 0.807 120 L CB 0.130 42.146 42.059 -0.072 0.000 1.177 120 L HN 0.446 nan 8.230 nan 0.000 0.429 121 Y N 4.579 124.921 120.300 0.071 0.000 2.524 121 Y HA 0.514 5.064 4.550 -0.000 0.000 0.347 121 Y C -1.247 174.733 175.900 0.134 0.000 1.005 121 Y CA -0.573 57.577 58.100 0.082 0.000 1.025 121 Y CB 1.923 40.401 38.460 0.030 0.000 1.275 121 Y HN 0.528 nan 8.280 nan 0.000 0.460 122 Y N 0.648 121.064 120.300 0.193 0.000 2.433 122 Y HA 0.757 5.307 4.550 -0.000 0.000 0.337 122 Y C -0.503 175.469 175.900 0.119 0.000 1.026 122 Y CA -0.843 57.334 58.100 0.128 0.000 1.037 122 Y CB 2.094 40.610 38.460 0.094 0.000 1.245 122 Y HN 0.722 nan 8.280 nan 0.000 0.443 123 G N 5.345 114.022 108.800 -0.206 0.000 2.620 123 G HA2 0.681 4.641 3.960 -0.000 0.000 0.301 123 G HA3 0.681 4.641 3.960 -0.000 0.000 0.301 123 G C -2.319 172.551 174.900 -0.050 0.000 1.347 123 G CA -0.850 44.237 45.100 -0.022 0.000 0.971 123 G HN 0.652 nan 8.290 nan 0.000 0.488 124 L N 1.243 122.544 121.223 0.131 0.000 2.431 124 L HA 0.481 4.821 4.340 -0.000 0.000 0.266 124 L C 0.642 177.649 176.870 0.228 0.000 0.978 124 L CA -1.024 53.913 54.840 0.162 0.000 0.822 124 L CB 2.539 44.720 42.059 0.203 0.000 1.310 124 L HN 0.735 nan 8.230 nan 0.000 0.409 125 S N 2.584 118.420 115.700 0.228 0.000 2.585 125 S HA 0.640 5.110 4.470 -0.000 0.000 0.273 125 S C -0.496 174.108 174.600 0.005 0.000 1.339 125 S CA -0.620 57.651 58.200 0.118 0.000 1.028 125 S CB 0.762 64.001 63.200 0.065 0.000 0.906 125 S HN 0.435 nan 8.310 nan 0.000 0.528 126 L N 1.643 122.803 121.223 -0.105 0.000 2.346 126 L HA 0.640 4.980 4.340 -0.000 0.000 0.276 126 L C 0.377 177.190 176.870 -0.094 0.000 1.006 126 L CA -0.715 54.082 54.840 -0.071 0.000 0.817 126 L CB 1.591 43.612 42.059 -0.064 0.000 1.272 126 L HN 0.664 nan 8.230 nan 0.000 0.421 127 R N 1.034 121.503 120.500 -0.052 0.000 2.750 127 R HA 0.649 4.989 4.340 -0.000 0.000 0.281 127 R C -1.111 175.170 176.300 -0.032 0.000 0.972 127 R CA -0.653 55.419 56.100 -0.047 0.000 0.912 127 R CB 2.403 32.685 30.300 -0.030 0.000 1.187 127 R HN 0.520 nan 8.270 nan 0.000 0.464 128 S N 1.144 116.825 115.700 -0.032 0.000 2.647 128 S HA 0.401 4.871 4.470 -0.000 0.000 0.300 128 S C -0.390 174.199 174.600 -0.018 0.000 1.129 128 S CA 0.440 58.627 58.200 -0.021 0.000 1.029 128 S CB 1.301 64.488 63.200 -0.020 0.000 1.007 128 S HN 0.782 nan 8.310 nan 0.000 0.484 129 E N 1.921 122.114 120.200 -0.012 0.000 2.228 129 E HA -0.146 4.204 4.350 -0.000 0.000 0.213 129 E C 1.673 178.267 176.600 -0.010 0.000 1.282 129 E CA 1.681 58.076 56.400 -0.009 0.000 0.707 129 E CB -2.488 27.207 29.700 -0.008 0.000 1.150 129 E HN 2.440 nan 8.360 nan 0.000 0.362 130 G N -1.235 107.558 108.800 -0.011 0.000 2.812 130 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.219 130 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.219 130 G C 0.586 175.476 174.900 -0.016 0.000 1.275 130 G CA 0.822 45.916 45.100 -0.010 0.000 0.769 130 G HN 1.545 nan 8.290 nan 0.000 0.527 131 E N 1.897 122.085 120.200 -0.020 0.000 2.480 131 E HA 0.418 4.768 4.350 -0.000 0.000 0.258 131 E C 0.617 177.188 176.600 -0.047 0.000 0.984 131 E CA 0.149 56.532 56.400 -0.029 0.000 0.930 131 E CB 0.575 30.259 29.700 -0.027 0.000 0.936 131 E HN 0.547 nan 8.360 nan 0.000 0.466 132 K N 2.361 122.725 120.400 -0.060 0.000 2.416 132 K HA 0.029 4.349 4.320 -0.000 0.000 0.283 132 K C 0.527 177.043 176.600 -0.140 0.000 1.037 132 K CA 0.704 56.923 56.287 -0.112 0.000 0.995 132 K CB 0.378 32.806 32.500 -0.120 0.000 0.938 132 K HN 0.627 nan 8.250 nan 0.000 0.475 133 T N 0.368 114.820 114.554 -0.170 0.000 2.975 133 T HA 0.388 4.738 4.350 -0.000 0.000 0.257 133 T C 0.731 175.305 174.700 -0.211 0.000 1.003 133 T CA 0.050 62.062 62.100 -0.147 0.000 0.932 133 T CB 0.594 69.410 68.868 -0.087 0.000 1.087 133 T HN 0.681 nan 8.240 nan 0.000 0.512 134 G N 0.025 108.598 108.800 -0.379 0.000 2.360 134 G HA2 0.463 4.423 3.960 -0.000 0.000 0.276 134 G HA3 0.463 4.423 3.960 -0.000 0.000 0.276 134 G C -2.367 172.072 174.900 -0.769 0.000 1.256 134 G CA -0.961 43.834 45.100 -0.508 0.000 0.890 134 G HN 0.219 nan 8.290 nan 0.000 0.486 135 Y N -1.940 118.344 120.300 -0.027 0.000 2.571 135 Y HA 0.676 5.225 4.550 -0.000 0.000 0.341 135 Y C -0.361 175.531 175.900 -0.015 0.000 1.076 135 Y CA -0.908 57.184 58.100 -0.014 0.000 1.029 135 Y CB 2.288 40.736 38.460 -0.020 0.000 1.308 135 Y HN 0.587 nan 8.280 nan 0.000 0.461 136 V N 4.115 124.141 119.914 0.187 0.000 2.495 136 V HA 0.718 4.837 4.120 -0.000 0.000 0.298 136 V C -1.686 174.500 176.094 0.154 0.000 1.031 136 V CA -0.711 61.670 62.300 0.135 0.000 0.871 136 V CB 1.568 33.458 31.823 0.112 0.000 0.988 136 V HN 0.637 nan 8.190 nan 0.000 0.432 137 L N 7.321 128.621 121.223 0.129 0.000 2.349 137 L HA 0.717 5.057 4.340 -0.000 0.000 0.278 137 L C -1.287 175.684 176.870 0.168 0.000 0.996 137 L CA -0.103 54.822 54.840 0.141 0.000 0.825 137 L CB 1.592 43.706 42.059 0.092 0.000 1.243 137 L HN 0.611 nan 8.230 nan 0.000 0.412 138 L N 3.937 125.287 121.223 0.213 0.000 2.331 138 L HA 0.794 5.134 4.340 -0.000 0.000 0.275 138 L C -0.119 176.851 176.870 0.166 0.000 1.022 138 L CA 0.024 54.969 54.840 0.175 0.000 0.812 138 L CB 2.111 44.267 42.059 0.162 0.000 1.257 138 L HN 0.777 nan 8.230 nan 0.000 0.435 139 S N 0.893 116.628 115.700 0.059 0.000 2.536 139 S HA 0.907 5.377 4.470 -0.000 0.000 0.287 139 S C -0.614 173.920 174.600 -0.110 0.000 1.101 139 S CA -0.804 57.311 58.200 -0.142 0.000 0.950 139 S CB 1.726 64.723 63.200 -0.338 0.000 1.056 139 S HN 0.787 nan 8.310 nan 0.000 0.481 140 A N 2.589 125.320 122.820 -0.148 0.000 2.401 140 A HA 0.688 5.008 4.320 -0.000 0.000 0.259 140 A C 0.867 178.401 177.584 -0.083 0.000 1.103 140 A CA -0.368 51.623 52.037 -0.078 0.000 0.789 140 A CB -0.345 18.619 19.000 -0.059 0.000 1.035 140 A HN 1.136 nan 8.150 nan 0.000 0.491 141 S N 0.000 115.675 115.700 -0.041 0.000 2.498 141 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 141 S CA 0.000 58.192 58.200 -0.014 0.000 1.107 141 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517