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 3lf5_1_B DATA FIRST_RESID 51 DATA SEQUENCE KGRLIEVTEE ELKKHNKKDD CWICIRGFVY NVSPYMEYHP GGEDELMRAA DATA SEQUENCE GSDGTELFDQ VHRWVNYESM LKECLVGRMA IKPAVLK 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 51 K HA 0.000 nan 4.320 nan 0.000 0.191 51 K C 0.000 176.596 176.600 -0.007 0.000 0.988 51 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 51 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 52 G N 0.356 109.150 108.800 -0.011 0.000 2.153 52 G HA2 -0.310 3.624 3.960 -0.044 0.000 0.252 52 G HA3 -0.310 3.624 3.960 -0.044 0.000 0.252 52 G C 0.806 175.692 174.900 -0.023 0.000 0.994 52 G CA 0.673 45.766 45.100 -0.011 0.000 0.698 52 G HN 0.374 nan 8.290 nan 0.000 0.521 53 R N -1.293 119.188 120.500 -0.031 0.000 2.093 53 R HA 0.404 4.718 4.340 -0.044 0.000 0.224 53 R C 1.286 177.541 176.300 -0.075 0.000 1.101 53 R CA 1.480 57.554 56.100 -0.043 0.000 0.979 53 R CB -0.133 30.146 30.300 -0.035 0.000 0.877 53 R HN 0.549 nan 8.270 nan 0.000 0.441 54 L N 0.921 122.098 121.223 -0.078 0.000 2.385 54 L HA 0.656 4.969 4.340 -0.044 0.000 0.273 54 L C -0.387 176.421 176.870 -0.103 0.000 0.990 54 L CA -0.977 53.795 54.840 -0.113 0.000 0.821 54 L CB 2.010 44.004 42.059 -0.108 0.000 1.279 54 L HN 0.202 nan 8.230 nan 0.000 0.412 55 I N -1.578 118.914 120.570 -0.131 0.000 3.002 55 I HA 0.572 4.716 4.170 -0.044 0.000 0.310 55 I C -0.607 175.445 176.117 -0.108 0.000 1.087 55 I CA -0.811 60.432 61.300 -0.094 0.000 1.017 55 I CB 2.206 40.173 38.000 -0.056 0.000 1.226 55 I HN 0.570 nan 8.210 nan 0.000 0.443 56 E N 2.356 122.516 120.200 -0.067 0.000 2.229 56 E HA 0.414 4.738 4.350 -0.044 0.000 0.283 56 E C -1.428 175.160 176.600 -0.019 0.000 1.030 56 E CA -0.613 55.751 56.400 -0.060 0.000 0.836 56 E CB 1.539 31.214 29.700 -0.042 0.000 1.068 56 E HN 0.536 nan 8.360 nan 0.000 0.401 57 V N 4.974 124.876 119.914 -0.021 0.000 2.347 57 V HA 0.179 4.273 4.120 -0.044 0.000 0.280 57 V C 0.531 176.659 176.094 0.057 0.000 1.021 57 V CA -0.706 61.630 62.300 0.060 0.000 0.847 57 V CB 1.153 33.013 31.823 0.061 0.000 0.990 57 V HN 0.847 nan 8.190 nan 0.000 0.444 58 T N 1.151 115.752 114.554 0.077 0.000 2.849 58 T HA 0.282 4.606 4.350 -0.044 0.000 0.284 58 T C 1.015 175.755 174.700 0.067 0.000 1.004 58 T CA -0.577 61.556 62.100 0.054 0.000 1.021 58 T CB 1.310 70.204 68.868 0.043 0.000 1.013 58 T HN 0.575 nan 8.240 nan 0.000 0.527 59 E N 0.581 120.807 120.200 0.045 0.000 2.085 59 E HA -0.191 4.132 4.350 -0.044 0.000 0.194 59 E C 1.870 178.495 176.600 0.042 0.000 0.994 59 E CA 1.431 57.858 56.400 0.044 0.000 0.801 59 E CB -0.272 29.444 29.700 0.027 0.000 0.743 59 E HN 0.936 nan 8.360 nan 0.000 0.453 60 E N 0.731 120.950 120.200 0.031 0.000 2.077 60 E HA -0.235 4.089 4.350 -0.044 0.000 0.193 60 E C 2.004 178.614 176.600 0.015 0.000 0.989 60 E CA 1.330 57.739 56.400 0.015 0.000 0.800 60 E CB 0.094 29.798 29.700 0.008 0.000 0.746 60 E HN 0.050 nan 8.360 nan 0.000 0.452 61 E N 0.465 120.695 120.200 0.050 0.000 2.072 61 E HA -0.171 4.153 4.350 -0.044 0.000 0.191 61 E C 2.044 178.703 176.600 0.098 0.000 0.985 61 E CA 0.773 57.214 56.400 0.069 0.000 0.801 61 E CB -0.372 29.414 29.700 0.144 0.000 0.750 61 E HN 0.273 nan 8.360 nan 0.000 0.452 62 L N 1.114 122.434 121.223 0.161 0.000 2.042 62 L HA -0.164 4.149 4.340 -0.044 0.000 0.210 62 L C 1.797 178.730 176.870 0.105 0.000 1.076 62 L CA 1.996 56.967 54.840 0.219 0.000 0.749 62 L CB -0.364 41.813 42.059 0.196 0.000 0.893 62 L HN 0.026 nan 8.230 nan 0.000 0.432 63 K N -0.649 119.776 120.400 0.042 0.000 2.283 63 K HA -0.138 4.155 4.320 -0.044 0.000 0.202 63 K C 1.931 178.486 176.600 -0.075 0.000 1.048 63 K CA 1.090 57.375 56.287 -0.003 0.000 0.948 63 K CB -0.070 32.426 32.500 -0.007 0.000 0.742 63 K HN 0.386 nan 8.250 nan 0.000 0.458 64 K N 0.052 120.360 120.400 -0.155 0.000 2.217 64 K HA -0.050 4.244 4.320 -0.044 0.000 0.202 64 K C 0.379 176.685 176.600 -0.491 0.000 1.051 64 K CA 0.692 56.780 56.287 -0.332 0.000 0.952 64 K CB 0.091 32.312 32.500 -0.465 0.000 0.736 64 K HN 0.274 nan 8.250 nan 0.000 0.453 65 H N 1.518 120.373 119.070 -0.359 0.000 2.652 65 H HA 0.081 4.617 4.556 -0.034 0.000 0.233 65 H C 0.106 175.334 175.328 -0.166 0.000 1.762 65 H CA -0.053 55.740 56.048 -0.424 0.000 1.285 65 H CB -0.044 29.108 29.762 -1.016 0.000 1.668 65 H HN 0.305 nan 8.280 nan 0.000 0.550 66 N N 0.481 119.143 118.700 -0.063 0.000 2.197 66 N HA -0.006 4.708 4.740 -0.044 0.000 0.228 66 N C -0.094 175.416 175.510 -0.001 0.000 1.212 66 N CA -0.370 52.676 53.050 -0.008 0.000 0.883 66 N CB 0.765 39.238 38.487 -0.023 0.000 1.107 66 N HN 0.055 nan 8.380 nan 0.000 0.519 67 K N 0.647 121.044 120.400 -0.005 0.000 2.156 67 K HA 0.236 4.530 4.320 -0.044 0.000 0.250 67 K C 0.759 177.381 176.600 0.037 0.000 0.955 67 K CA -0.583 55.707 56.287 0.005 0.000 0.855 67 K CB 2.456 34.945 32.500 -0.017 0.000 1.101 67 K HN -0.051 nan 8.250 nan 0.000 0.434 68 K N 0.861 121.282 120.400 0.035 0.000 2.103 68 K HA -0.179 4.114 4.320 -0.044 0.000 0.207 68 K C 0.256 176.895 176.600 0.064 0.000 1.048 68 K CA 1.837 58.153 56.287 0.048 0.000 0.930 68 K CB 0.187 32.706 32.500 0.032 0.000 0.716 68 K HN 0.398 nan 8.250 nan 0.000 0.444 69 D N 0.137 120.569 120.400 0.054 0.000 2.349 69 D HA -0.036 4.578 4.640 -0.044 0.000 0.224 69 D C -0.325 176.033 176.300 0.096 0.000 1.029 69 D CA 0.714 54.754 54.000 0.066 0.000 0.879 69 D CB 0.344 41.171 40.800 0.045 0.000 0.906 69 D HN 0.183 nan 8.370 nan 0.000 0.528 70 D N 0.272 120.735 120.400 0.104 0.000 2.823 70 D HA 0.035 4.649 4.640 -0.044 0.000 0.255 70 D C -1.613 174.785 176.300 0.163 0.000 1.257 70 D CA -0.487 53.603 54.000 0.150 0.000 0.803 70 D CB -0.313 40.536 40.800 0.081 0.000 1.384 70 D HN -0.135 nan 8.370 nan 0.000 0.541 71 C N 3.897 123.347 119.300 0.250 0.000 2.293 71 C HA 0.703 5.137 4.460 -0.044 0.000 0.323 71 C C -0.936 174.315 174.990 0.435 0.000 1.240 71 C CA -0.458 58.712 59.018 0.252 0.000 1.497 71 C CB -0.817 27.032 27.740 0.182 0.000 2.171 71 C HN 0.433 nan 8.230 nan 0.000 0.465 72 W N 6.053 127.418 121.300 0.110 0.000 2.520 72 W HA 0.744 5.400 4.660 -0.007 0.000 0.323 72 W C -0.193 176.366 176.519 0.067 0.000 1.062 72 W CA -1.179 56.200 57.345 0.057 0.000 1.215 72 W CB 0.728 30.168 29.460 -0.032 0.000 1.340 72 W HN 0.460 nan 8.180 nan 0.000 0.516 73 I N 3.069 123.805 120.570 0.277 0.000 2.582 73 I HA 0.239 4.383 4.170 -0.044 0.000 0.292 73 I C -0.705 175.497 176.117 0.141 0.000 1.066 73 I CA -0.820 60.587 61.300 0.178 0.000 1.053 73 I CB 2.051 40.130 38.000 0.132 0.000 1.241 73 I HN 0.241 nan 8.210 nan 0.000 0.421 74 C N 7.874 127.230 119.300 0.094 0.000 2.307 74 C HA 0.619 5.053 4.460 -0.044 0.000 0.340 74 C C -0.306 174.686 174.990 0.003 0.000 1.275 74 C CA -0.301 58.749 59.018 0.054 0.000 1.811 74 C CB -0.414 27.351 27.740 0.042 0.000 2.372 74 C HN 0.559 nan 8.230 nan 0.000 0.531 75 I N 7.207 127.766 120.570 -0.019 0.000 2.439 75 I HA 0.424 4.568 4.170 -0.044 0.000 0.285 75 I C 0.695 176.767 176.117 -0.075 0.000 1.021 75 I CA -0.328 60.829 61.300 -0.238 0.000 1.091 75 I CB 1.291 38.819 38.000 -0.787 0.000 1.242 75 I HN 0.872 nan 8.210 nan 0.000 0.439 76 R N 3.916 124.393 120.500 -0.037 0.000 3.416 76 R HA -0.240 4.074 4.340 -0.044 0.000 0.263 76 R C 1.064 177.508 176.300 0.240 0.000 1.053 76 R CA 0.639 56.794 56.100 0.092 0.000 0.705 76 R CB -1.804 28.557 30.300 0.101 0.000 1.124 76 R HN 1.166 nan 8.270 nan 0.000 0.444 77 G N -1.328 107.554 108.800 0.137 0.000 2.225 77 G HA2 -0.357 3.577 3.960 -0.044 0.000 0.254 77 G HA3 -0.357 3.577 3.960 -0.044 0.000 0.254 77 G C 0.155 175.031 174.900 -0.039 0.000 0.988 77 G CA 0.333 45.463 45.100 0.049 0.000 0.625 77 G HN 0.345 nan 8.290 nan 0.000 0.527 78 F N 0.720 120.631 119.950 -0.064 0.000 2.408 78 F HA 0.598 5.097 4.527 -0.046 0.000 0.344 78 F C 0.607 176.226 175.800 -0.301 0.000 1.112 78 F CA -0.961 56.930 58.000 -0.181 0.000 1.096 78 F CB 1.980 40.947 39.000 -0.056 0.000 1.129 78 F HN -0.032 nan 8.300 nan 0.000 0.486 79 V N 4.397 124.093 119.914 -0.365 0.000 2.398 79 V HA 0.324 4.418 4.120 -0.044 0.000 0.286 79 V C -0.881 174.814 176.094 -0.664 0.000 1.026 79 V CA -0.946 61.133 62.300 -0.368 0.000 0.868 79 V CB 0.990 32.615 31.823 -0.330 0.000 0.982 79 V HN 0.513 nan 8.190 nan 0.000 0.443 80 Y N 2.232 122.431 120.300 -0.167 0.000 2.409 80 Y HA 0.413 4.934 4.550 -0.047 0.000 0.343 80 Y C 0.395 176.173 175.900 -0.203 0.000 0.973 80 Y CA -1.034 56.960 58.100 -0.177 0.000 1.064 80 Y CB 1.512 39.933 38.460 -0.065 0.000 1.207 80 Y HN 0.636 nan 8.280 nan 0.000 0.452 81 N N 2.040 120.676 118.700 -0.107 0.000 2.448 81 N HA 0.105 4.819 4.740 -0.044 0.000 0.250 81 N C 0.274 175.892 175.510 0.180 0.000 1.136 81 N CA -0.218 52.863 53.050 0.051 0.000 0.953 81 N CB 0.786 39.286 38.487 0.022 0.000 1.251 81 N HN 0.561 nan 8.380 nan 0.000 0.502 82 V N 0.853 120.904 119.914 0.227 0.000 3.623 82 V HA 0.116 4.210 4.120 -0.044 0.000 0.271 82 V C 1.551 177.788 176.094 0.239 0.000 1.248 82 V CA 0.345 62.784 62.300 0.233 0.000 1.156 82 V CB -0.614 31.342 31.823 0.222 0.000 0.870 82 V HN 0.427 nan 8.190 nan 0.000 0.453 83 S N 2.089 117.919 115.700 0.216 0.000 2.374 83 S HA -0.075 4.369 4.470 -0.044 0.000 0.227 83 S C -0.087 174.614 174.600 0.170 0.000 1.037 83 S CA 2.365 60.670 58.200 0.176 0.000 1.024 83 S CB -1.201 62.099 63.200 0.168 0.000 0.861 83 S HN 0.630 nan 8.310 nan 0.000 0.456 84 P HA -0.028 nan 4.420 nan 0.000 0.223 84 P C 0.874 178.369 177.300 0.325 0.000 1.151 84 P CA 0.735 63.968 63.100 0.221 0.000 0.787 84 P CB -0.022 31.805 31.700 0.212 0.000 0.788 85 Y N -0.667 119.747 120.300 0.190 0.000 2.517 85 Y HA 0.069 4.591 4.550 -0.047 0.000 0.281 85 Y C 2.114 178.132 175.900 0.197 0.000 1.125 85 Y CA 0.510 58.759 58.100 0.248 0.000 1.283 85 Y CB -0.511 38.042 38.460 0.156 0.000 1.042 85 Y HN -0.241 nan 8.280 nan 0.000 0.547 86 M N 0.660 120.290 119.600 0.050 0.000 2.103 86 M HA -0.313 4.141 4.480 -0.044 0.000 0.255 86 M C 2.030 178.237 176.300 -0.155 0.000 1.074 86 M CA 2.507 57.779 55.300 -0.045 0.000 1.090 86 M CB -1.191 31.413 32.600 0.006 0.000 1.325 86 M HN 0.565 nan 8.290 nan 0.000 0.403 87 E N -1.173 118.879 120.200 -0.247 0.000 2.478 87 E HA -0.175 4.149 4.350 -0.044 0.000 0.198 87 E C 1.079 177.374 176.600 -0.508 0.000 1.046 87 E CA 1.013 57.177 56.400 -0.394 0.000 0.870 87 E CB -0.213 29.181 29.700 -0.511 0.000 0.818 87 E HN 0.532 nan 8.360 nan 0.000 0.527 88 Y N 0.120 120.286 120.300 -0.224 0.000 2.498 88 Y HA 0.152 4.675 4.550 -0.044 0.000 0.259 88 Y C 0.902 176.584 175.900 -0.364 0.000 1.086 88 Y CA -0.396 57.558 58.100 -0.243 0.000 1.287 88 Y CB -0.146 38.225 38.460 -0.148 0.000 1.146 88 Y HN 0.162 nan 8.280 nan 0.000 0.523 89 H N 3.573 122.280 119.070 -0.605 0.000 3.107 89 H HA -0.026 4.505 4.556 -0.041 0.000 0.301 89 H C -1.860 173.399 175.328 -0.115 0.000 0.981 89 H CA -1.023 54.745 56.048 -0.467 0.000 1.443 89 H CB 1.297 30.860 29.762 -0.331 0.000 1.479 89 H HN 0.091 nan 8.280 nan 0.000 0.564 90 P HA -0.072 nan 4.420 nan 0.000 0.218 90 P C 1.352 178.410 177.300 -0.404 0.000 1.149 90 P CA 1.462 64.396 63.100 -0.276 0.000 0.817 90 P CB 0.052 31.668 31.700 -0.140 0.000 0.785 91 G N -1.513 106.768 108.800 -0.866 0.000 2.744 91 G HA2 0.334 4.268 3.960 -0.044 0.000 0.211 91 G HA3 0.334 4.268 3.960 -0.044 0.000 0.211 91 G C 0.685 175.467 174.900 -0.196 0.000 1.143 91 G CA 0.438 45.257 45.100 -0.469 0.000 0.788 91 G HN 0.583 nan 8.290 nan 0.000 0.534 92 G N -0.423 108.277 108.800 -0.167 0.000 2.712 92 G HA2 -0.168 3.765 3.960 -0.044 0.000 0.683 92 G HA3 -0.168 3.765 3.960 -0.044 0.000 0.683 92 G C 0.374 175.382 174.900 0.180 0.000 1.320 92 G CA 0.060 45.174 45.100 0.022 0.000 0.847 92 G HN 0.197 nan 8.290 nan 0.000 0.553 93 E N -0.375 119.874 120.200 0.081 0.000 2.076 93 E HA -0.053 4.270 4.350 -0.044 0.000 0.190 93 E C 1.747 178.390 176.600 0.073 0.000 0.979 93 E CA 1.058 57.500 56.400 0.070 0.000 0.807 93 E CB -0.013 29.699 29.700 0.020 0.000 0.761 93 E HN 0.516 nan 8.360 nan 0.000 0.454 94 D N 1.145 121.579 120.400 0.057 0.000 2.123 94 D HA -0.166 4.448 4.640 -0.044 0.000 0.196 94 D C 1.855 178.193 176.300 0.064 0.000 0.992 94 D CA 0.939 54.968 54.000 0.047 0.000 0.833 94 D CB -0.110 40.709 40.800 0.032 0.000 0.954 94 D HN 0.122 nan 8.370 nan 0.000 0.455 95 E N 0.172 120.432 120.200 0.100 0.000 2.051 95 E HA -0.131 4.193 4.350 -0.044 0.000 0.192 95 E C 2.233 178.892 176.600 0.098 0.000 0.991 95 E CA 0.258 56.729 56.400 0.118 0.000 0.799 95 E CB -0.368 29.450 29.700 0.196 0.000 0.748 95 E HN 0.204 nan 8.360 nan 0.000 0.449 96 L N 0.838 122.113 121.223 0.085 0.000 2.083 96 L HA -0.127 4.187 4.340 -0.044 0.000 0.209 96 L C 2.213 179.103 176.870 0.034 0.000 1.083 96 L CA 1.377 56.206 54.840 -0.018 0.000 0.752 96 L CB -0.389 41.607 42.059 -0.104 0.000 0.899 96 L HN 0.085 nan 8.230 nan 0.000 0.433 97 M N -1.011 118.617 119.600 0.047 0.000 2.446 97 M HA -0.167 4.287 4.480 -0.044 0.000 0.263 97 M C 2.197 178.521 176.300 0.041 0.000 1.066 97 M CA 1.209 56.537 55.300 0.046 0.000 1.087 97 M CB -1.031 31.592 32.600 0.040 0.000 1.406 97 M HN 0.286 nan 8.290 nan 0.000 0.459 98 R N -0.150 120.373 120.500 0.039 0.000 2.159 98 R HA -0.085 4.228 4.340 -0.044 0.000 0.237 98 R C 1.748 178.070 176.300 0.035 0.000 1.131 98 R CA 1.436 57.556 56.100 0.033 0.000 0.982 98 R CB -0.338 29.980 30.300 0.029 0.000 0.868 98 R HN 0.353 nan 8.270 nan 0.000 0.453 99 A N 0.525 123.372 122.820 0.045 0.000 2.387 99 A HA 0.424 4.718 4.320 -0.044 0.000 0.234 99 A C 0.591 178.216 177.584 0.068 0.000 1.253 99 A CA -0.171 51.897 52.037 0.053 0.000 0.894 99 A CB 0.331 19.366 19.000 0.058 0.000 0.963 99 A HN 0.249 nan 8.150 nan 0.000 0.508 100 A N -0.166 122.694 122.820 0.067 0.000 2.546 100 A HA 0.426 4.720 4.320 -0.044 0.000 0.243 100 A C 1.530 179.162 177.584 0.080 0.000 1.063 100 A CA 0.635 52.722 52.037 0.083 0.000 0.757 100 A CB -0.754 18.284 19.000 0.065 0.000 0.991 100 A HN 1.958 nan 8.150 nan 0.000 0.503 101 G N 1.362 110.231 108.800 0.115 0.000 2.273 101 G HA2 0.043 3.977 3.960 -0.044 0.000 0.280 101 G HA3 0.043 3.977 3.960 -0.044 0.000 0.280 101 G C 0.316 175.269 174.900 0.087 0.000 1.047 101 G CA 1.259 46.420 45.100 0.101 0.000 0.869 101 G HN 2.552 nan 8.290 nan 0.000 0.502 102 S N -1.853 113.905 115.700 0.097 0.000 2.643 102 S HA 0.587 5.031 4.470 -0.044 0.000 0.270 102 S C -1.183 173.459 174.600 0.069 0.000 1.166 102 S CA -0.276 57.966 58.200 0.070 0.000 0.815 102 S CB 2.127 65.357 63.200 0.050 0.000 1.139 102 S HN 0.282 nan 8.310 nan 0.000 0.472 103 D N 0.421 120.850 120.400 0.048 0.000 2.336 103 D HA 0.355 4.969 4.640 -0.044 0.000 0.249 103 D C 1.010 177.325 176.300 0.026 0.000 1.213 103 D CA 0.172 54.192 54.000 0.033 0.000 0.870 103 D CB 0.951 41.765 40.800 0.023 0.000 1.076 103 D HN 0.798 nan 8.370 nan 0.000 0.483 104 G N 2.652 111.463 108.800 0.020 0.000 3.189 104 G HA2 -0.074 3.860 3.960 -0.044 0.000 0.225 104 G HA3 -0.074 3.860 3.960 -0.044 0.000 0.225 104 G C 1.351 176.264 174.900 0.021 0.000 1.159 104 G CA 0.000 45.116 45.100 0.026 0.000 0.763 104 G HN 0.466 nan 8.290 nan 0.000 0.549 105 T N 0.762 115.307 114.554 -0.016 0.000 2.684 105 T HA -0.134 4.190 4.350 -0.044 0.000 0.267 105 T C 2.067 176.791 174.700 0.039 0.000 1.036 105 T CA 1.469 63.553 62.100 -0.025 0.000 1.148 105 T CB -0.049 68.796 68.868 -0.039 0.000 0.863 105 T HN 0.444 nan 8.240 nan 0.000 0.436 106 E N 0.590 120.803 120.200 0.022 0.000 2.072 106 E HA -0.031 4.293 4.350 -0.044 0.000 0.191 106 E C 2.294 178.899 176.600 0.008 0.000 0.985 106 E CA 0.769 57.176 56.400 0.012 0.000 0.801 106 E CB -0.269 29.434 29.700 0.003 0.000 0.750 106 E HN 0.405 nan 8.360 nan 0.000 0.452 107 L N 0.122 121.355 121.223 0.017 0.000 2.046 107 L HA -0.186 4.128 4.340 -0.044 0.000 0.208 107 L C 2.428 179.273 176.870 -0.041 0.000 1.077 107 L CA 1.065 55.899 54.840 -0.010 0.000 0.747 107 L CB -0.383 41.682 42.059 0.009 0.000 0.896 107 L HN 0.142 nan 8.230 nan 0.000 0.432 108 F N 1.165 121.038 119.950 -0.128 0.000 2.126 108 F HA -0.282 4.217 4.527 -0.046 0.000 0.299 108 F C 2.147 177.845 175.800 -0.171 0.000 1.096 108 F CA 1.856 59.767 58.000 -0.149 0.000 1.255 108 F CB -0.111 38.828 39.000 -0.102 0.000 0.997 108 F HN 0.123 nan 8.300 nan 0.000 0.479 109 D N -0.282 120.153 120.400 0.058 0.000 2.269 109 D HA -0.129 4.485 4.640 -0.044 0.000 0.208 109 D C 2.076 178.283 176.300 -0.155 0.000 0.963 109 D CA 0.900 54.864 54.000 -0.060 0.000 0.864 109 D CB -0.314 40.473 40.800 -0.022 0.000 0.936 109 D HN 0.490 nan 8.370 nan 0.000 0.505 110 Q N -0.276 119.439 119.800 -0.141 0.000 2.378 110 Q HA 0.003 4.316 4.340 -0.044 0.000 0.205 110 Q C 1.846 177.737 176.000 -0.182 0.000 0.954 110 Q CA 0.396 56.121 55.803 -0.131 0.000 0.901 110 Q CB 0.671 29.356 28.738 -0.090 0.000 0.981 110 Q HN 0.114 nan 8.270 nan 0.000 0.483 111 V N -0.459 119.262 119.914 -0.322 0.000 3.359 111 V HA 0.036 4.130 4.120 -0.044 0.000 0.245 111 V C -0.887 174.992 176.094 -0.357 0.000 1.247 111 V CA 0.582 62.654 62.300 -0.379 0.000 1.145 111 V CB 0.517 32.037 31.823 -0.504 0.000 0.906 111 V HN 0.560 nan 8.190 nan 0.000 0.464 112 H N -1.070 117.789 119.070 -0.353 0.000 2.838 112 H HA 0.328 4.857 4.556 -0.045 0.000 0.234 112 H C 0.807 175.804 175.328 -0.552 0.000 1.397 112 H CA -0.170 55.657 56.048 -0.369 0.000 1.470 112 H CB -1.027 28.552 29.762 -0.306 0.000 1.974 112 H HN 0.304 nan 8.280 nan 0.000 0.625 113 R N -0.226 120.063 120.500 -0.351 0.000 2.241 113 R HA -0.061 4.253 4.340 -0.044 0.000 0.224 113 R C -0.147 175.928 176.300 -0.375 0.000 1.101 113 R CA 1.392 57.230 56.100 -0.437 0.000 0.995 113 R CB -0.184 29.690 30.300 -0.710 0.000 0.870 113 R HN 0.562 nan 8.270 nan 0.000 0.463 114 W N 0.994 122.377 121.300 0.139 0.000 3.220 114 W HA 0.313 4.949 4.660 -0.040 0.000 0.328 114 W C -0.013 176.581 176.519 0.125 0.000 1.205 114 W CA -0.961 56.462 57.345 0.130 0.000 1.773 114 W CB 0.592 30.091 29.460 0.066 0.000 1.086 114 W HN -0.229 nan 8.180 nan 0.000 0.622 115 V N 2.993 123.065 119.914 0.264 0.000 2.673 115 V HA -0.118 3.976 4.120 -0.044 0.000 0.303 115 V C 0.656 176.927 176.094 0.296 0.000 1.046 115 V CA 0.332 62.739 62.300 0.178 0.000 1.126 115 V CB 0.354 32.097 31.823 -0.133 0.000 0.934 115 V HN 0.078 nan 8.190 nan 0.000 0.487 116 N N 4.939 123.705 118.700 0.110 0.000 3.178 116 N HA 0.040 4.753 4.740 -0.044 0.000 0.300 116 N C 0.792 176.216 175.510 -0.144 0.000 1.242 116 N CA 0.006 53.037 53.050 -0.032 0.000 1.192 116 N CB -0.138 38.315 38.487 -0.056 0.000 1.463 116 N HN 0.843 nan 8.380 nan 0.000 0.539 117 Y N -0.304 119.936 120.300 -0.100 0.000 2.293 117 Y HA 0.019 4.545 4.550 -0.040 0.000 0.291 117 Y C 1.663 177.328 175.900 -0.390 0.000 1.137 117 Y CA 0.883 58.806 58.100 -0.294 0.000 1.202 117 Y CB -0.219 37.986 38.460 -0.424 0.000 0.990 117 Y HN 0.159 nan 8.280 nan 0.000 0.537 118 E N 0.388 119.993 120.200 -0.992 0.000 2.077 118 E HA -0.192 4.132 4.350 -0.044 0.000 0.193 118 E C 2.351 178.774 176.600 -0.295 0.000 0.989 118 E CA 1.380 57.423 56.400 -0.595 0.000 0.800 118 E CB -0.195 29.109 29.700 -0.660 0.000 0.746 118 E HN 0.530 nan 8.360 nan 0.000 0.452 119 S N 0.458 115.992 115.700 -0.276 0.000 2.357 119 S HA -0.149 4.295 4.470 -0.044 0.000 0.221 119 S C 1.979 176.486 174.600 -0.155 0.000 1.031 119 S CA 1.000 59.099 58.200 -0.168 0.000 0.982 119 S CB -0.044 63.071 63.200 -0.140 0.000 0.853 119 S HN 0.094 nan 8.310 nan 0.000 0.458 120 M N 1.334 120.818 119.600 -0.193 0.000 2.159 120 M HA 0.162 4.615 4.480 -0.044 0.000 0.263 120 M C 1.129 177.288 176.300 -0.235 0.000 1.063 120 M CA 1.647 56.825 55.300 -0.202 0.000 1.110 120 M CB -0.458 32.000 32.600 -0.238 0.000 1.374 120 M HN 0.357 nan 8.290 nan 0.000 0.411 121 L N -0.773 120.276 121.223 -0.289 0.000 2.741 121 L HA 0.138 4.452 4.340 -0.044 0.000 0.237 121 L C 1.579 178.447 176.870 -0.003 0.000 1.178 121 L CA -0.280 54.403 54.840 -0.261 0.000 0.973 121 L CB -0.417 41.268 42.059 -0.623 0.000 1.255 121 L HN 0.150 nan 8.230 nan 0.000 0.498 122 K N 1.054 121.454 120.400 -0.000 0.000 2.103 122 K HA -0.173 4.121 4.320 -0.044 0.000 0.207 122 K C 1.786 178.430 176.600 0.073 0.000 1.048 122 K CA 1.426 57.757 56.287 0.074 0.000 0.930 122 K CB 0.176 32.681 32.500 0.008 0.000 0.716 122 K HN 0.133 nan 8.250 nan 0.000 0.444 123 E N -0.767 119.456 120.200 0.039 0.000 2.478 123 E HA -0.068 4.256 4.350 -0.044 0.000 0.198 123 E C 1.032 177.661 176.600 0.049 0.000 1.046 123 E CA 0.533 56.953 56.400 0.034 0.000 0.870 123 E CB -0.156 29.558 29.700 0.023 0.000 0.818 123 E HN 0.320 nan 8.360 nan 0.000 0.527 124 C N 0.536 119.892 119.300 0.093 0.000 3.038 124 C HA 0.274 4.707 4.460 -0.044 0.000 0.279 124 C C 0.816 175.857 174.990 0.086 0.000 1.276 124 C CA -0.923 58.159 59.018 0.106 0.000 1.697 124 C CB -0.900 26.933 27.740 0.155 0.000 2.032 124 C HN 0.208 nan 8.230 nan 0.000 0.636 125 L N 1.208 122.466 121.223 0.058 0.000 2.477 125 L HA 0.145 4.458 4.340 -0.044 0.000 0.272 125 L C 1.005 177.698 176.870 -0.296 0.000 1.157 125 L CA 0.808 55.522 54.840 -0.210 0.000 0.889 125 L CB 0.556 42.549 42.059 -0.109 0.000 1.158 125 L HN 0.116 nan 8.230 nan 0.000 0.473 126 V N 4.774 124.395 119.914 -0.490 0.000 2.500 126 V HA 0.450 4.544 4.120 -0.044 0.000 0.243 126 V C 1.257 177.099 176.094 -0.421 0.000 1.039 126 V CA 1.197 63.161 62.300 -0.560 0.000 1.053 126 V CB -0.703 30.488 31.823 -1.053 0.000 0.695 126 V HN 1.077 nan 8.190 nan 0.000 0.463 127 G N -0.452 108.093 108.800 -0.426 0.000 2.398 127 G HA2 0.262 4.196 3.960 -0.044 0.000 0.251 127 G HA3 0.262 4.196 3.960 -0.044 0.000 0.251 127 G C -1.277 173.391 174.900 -0.387 0.000 1.277 127 G CA -0.853 44.043 45.100 -0.339 0.000 0.927 127 G HN 0.144 nan 8.290 nan 0.000 0.477 128 R N -0.413 119.890 120.500 -0.327 0.000 2.807 128 R HA 0.603 4.917 4.340 -0.044 0.000 0.276 128 R C -0.152 176.025 176.300 -0.205 0.000 0.979 128 R CA -1.123 54.768 56.100 -0.347 0.000 0.928 128 R CB 1.680 31.728 30.300 -0.420 0.000 1.191 128 R HN 0.416 nan 8.270 nan 0.000 0.471 129 M N 1.751 121.253 119.600 -0.163 0.000 2.245 129 M HA 0.136 4.590 4.480 -0.044 0.000 0.344 129 M C 0.528 176.784 176.300 -0.073 0.000 1.170 129 M CA -0.055 55.196 55.300 -0.082 0.000 1.135 129 M CB 0.422 32.993 32.600 -0.048 0.000 1.574 129 M HN 0.761 nan 8.290 nan 0.000 0.452 130 A N 5.043 127.839 122.820 -0.041 0.000 2.507 130 A HA 0.438 4.732 4.320 -0.044 0.000 0.235 130 A C 0.111 177.678 177.584 -0.028 0.000 1.070 130 A CA -0.186 51.832 52.037 -0.032 0.000 0.768 130 A CB -0.131 18.862 19.000 -0.012 0.000 1.011 130 A HN 0.869 nan 8.150 nan 0.000 0.502 131 I N -1.735 118.819 120.570 -0.027 0.000 2.892 131 I HA 0.597 4.741 4.170 -0.044 0.000 0.306 131 I C -0.369 175.740 176.117 -0.014 0.000 1.078 131 I CA -1.348 59.940 61.300 -0.020 0.000 1.032 131 I CB 1.790 39.775 38.000 -0.024 0.000 1.229 131 I HN 0.283 nan 8.210 nan 0.000 0.435 132 K N 3.277 123.671 120.400 -0.009 0.000 2.237 132 K HA 0.316 4.610 4.320 -0.044 0.000 0.270 132 K C -1.838 174.758 176.600 -0.007 0.000 1.015 132 K CA -1.754 54.529 56.287 -0.007 0.000 0.949 132 K CB 1.033 33.531 32.500 -0.004 0.000 0.976 132 K HN 0.388 nan 8.250 nan 0.000 0.472 133 P HA -0.177 nan 4.420 nan 0.000 0.217 133 P C 0.898 178.196 177.300 -0.005 0.000 1.148 133 P CA 1.318 64.414 63.100 -0.006 0.000 0.828 133 P CB 0.171 31.868 31.700 -0.005 0.000 0.783 134 A N -0.603 122.215 122.820 -0.003 0.000 2.019 134 A HA -0.140 4.153 4.320 -0.044 0.000 0.219 134 A C 2.238 179.821 177.584 -0.001 0.000 1.164 134 A CA 1.382 53.418 52.037 -0.002 0.000 0.644 134 A CB -1.638 17.361 19.000 -0.001 0.000 0.805 134 A HN 0.073 nan 8.150 nan 0.000 0.449 135 V N -0.057 119.855 119.914 -0.002 0.000 2.688 135 V HA -0.216 3.878 4.120 -0.044 0.000 0.256 135 V C 2.073 178.166 176.094 -0.002 0.000 1.084 135 V CA 1.714 64.013 62.300 -0.002 0.000 1.103 135 V CB -0.642 31.179 31.823 -0.004 0.000 0.688 135 V HN 0.610 nan 8.190 nan 0.000 0.480 136 L N -1.134 120.087 121.223 -0.003 0.000 2.592 136 L HA 0.124 4.438 4.340 -0.044 0.000 0.227 136 L C 1.258 178.128 176.870 -0.001 0.000 1.127 136 L CA 0.107 54.946 54.840 -0.003 0.000 0.884 136 L CB -0.347 41.709 42.059 -0.006 0.000 1.065 136 L HN 0.236 nan 8.230 nan 0.000 0.457 137 K N 0.000 120.400 120.400 -0.000 0.000 2.780 137 K HA 0.000 4.294 4.320 -0.044 0.000 0.191 137 K CA 0.000 56.288 56.287 0.001 0.000 0.838 137 K CB 0.000 32.501 32.500 0.001 0.000 1.064 137 K HN 0.000 nan 8.250 nan 0.000 0.543