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 3drz_1_E DATA FIRST_RESID 43 DATA SEQUENCE SKWVRLNVGG TYFLTTRQTL cRDPKSFLYR LcXXXXXXDS DKDETGAYLI DATA SEQUENCE DRDPTYFGPV LNYLRHGKLV INKDLAEEGV LEEAEFYNIT SLIKLVKDKI DATA SEQUENCE RER 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 43 S HA 0.000 nan 4.470 nan 0.000 0.327 43 S C 0.000 174.625 174.600 0.041 0.000 1.055 43 S CA 0.000 58.250 58.200 0.084 0.000 1.107 43 S CB 0.000 63.296 63.200 0.160 0.000 0.593 44 K N 1.152 121.530 120.400 -0.038 0.000 2.211 44 K HA -0.078 4.242 4.320 0.001 0.000 0.204 44 K C -0.328 176.095 176.600 -0.295 0.000 1.047 44 K CA 0.862 57.012 56.287 -0.228 0.000 0.935 44 K CB -0.103 32.164 32.500 -0.388 0.000 0.728 44 K HN 0.587 nan 8.250 nan 0.000 0.452 45 W N 0.907 122.229 121.300 0.036 0.000 2.315 45 W HA 0.316 4.976 4.660 0.001 0.000 0.316 45 W C -0.661 175.901 176.519 0.071 0.000 1.211 45 W CA -0.817 56.557 57.345 0.048 0.000 1.201 45 W CB 1.225 30.706 29.460 0.035 0.000 1.184 45 W HN -0.330 nan 8.180 nan 0.000 0.544 46 V N 4.285 124.398 119.914 0.331 0.000 2.577 46 V HA 0.472 4.593 4.120 0.001 0.000 0.303 46 V C -0.245 176.040 176.094 0.318 0.000 1.042 46 V CA -1.439 61.036 62.300 0.291 0.000 0.872 46 V CB 1.668 33.643 31.823 0.254 0.000 0.998 46 V HN 0.470 nan 8.190 nan 0.000 0.423 47 R N 4.381 125.048 120.500 0.277 0.000 2.460 47 R HA 0.780 5.121 4.340 0.001 0.000 0.303 47 R C -1.256 175.253 176.300 0.349 0.000 0.968 47 R CA -0.545 55.723 56.100 0.279 0.000 0.889 47 R CB 1.679 32.074 30.300 0.159 0.000 1.123 47 R HN 0.571 nan 8.270 nan 0.000 0.455 48 L N 2.275 123.742 121.223 0.406 0.000 2.341 48 L HA 0.407 4.748 4.340 0.001 0.000 0.278 48 L C -0.406 176.680 176.870 0.360 0.000 1.005 48 L CA -1.022 54.038 54.840 0.367 0.000 0.818 48 L CB 1.850 44.074 42.059 0.275 0.000 1.259 48 L HN 0.509 nan 8.230 nan 0.000 0.418 49 N N 2.858 121.684 118.700 0.210 0.000 2.546 49 N HA 0.254 4.994 4.740 0.001 0.000 0.238 49 N C -1.226 174.258 175.510 -0.044 0.000 0.984 49 N CA -0.311 52.705 53.050 -0.057 0.000 0.935 49 N CB 1.365 39.744 38.487 -0.181 0.000 1.122 49 N HN 0.280 nan 8.380 nan 0.000 0.510 50 V N 2.892 122.796 119.914 -0.016 0.000 2.304 50 V HA 0.425 4.545 4.120 0.001 0.000 0.269 50 V C 1.352 177.414 176.094 -0.053 0.000 1.036 50 V CA -0.147 62.093 62.300 -0.100 0.000 0.840 50 V CB 0.472 32.112 31.823 -0.305 0.000 1.036 50 V HN 0.856 nan 8.190 nan 0.000 0.466 51 G N 3.808 112.558 108.800 -0.083 0.000 2.187 51 G HA2 -0.039 3.922 3.960 0.001 0.000 0.261 51 G HA3 -0.039 3.922 3.960 0.001 0.000 0.261 51 G C 1.071 175.927 174.900 -0.073 0.000 1.000 51 G CA 0.619 45.677 45.100 -0.070 0.000 0.718 51 G HN 2.096 nan 8.290 nan 0.000 0.519 52 G N -3.076 105.650 108.800 -0.123 0.000 2.211 52 G HA2 0.031 3.991 3.960 0.001 0.000 0.201 52 G HA3 0.031 3.991 3.960 0.001 0.000 0.201 52 G C 0.174 174.926 174.900 -0.246 0.000 0.997 52 G CA 0.509 45.504 45.100 -0.176 0.000 0.652 52 G HN 1.559 nan 8.290 nan 0.000 0.500 53 T N 1.252 115.703 114.554 -0.171 0.000 2.794 53 T HA 0.589 4.940 4.350 0.001 0.000 0.280 53 T C -0.719 173.889 174.700 -0.153 0.000 0.987 53 T CA -0.278 61.730 62.100 -0.155 0.000 0.993 53 T CB 1.312 70.157 68.868 -0.037 0.000 0.939 53 T HN 0.191 nan 8.240 nan 0.000 0.449 54 Y N 2.245 122.508 120.300 -0.060 0.000 2.316 54 Y HA 0.500 5.051 4.550 0.000 0.000 0.331 54 Y C -0.117 175.691 175.900 -0.154 0.000 1.083 54 Y CA -0.770 57.332 58.100 0.003 0.000 1.206 54 Y CB 0.450 38.906 38.460 -0.007 0.000 1.195 54 Y HN 0.539 nan 8.280 nan 0.000 0.497 55 F N 3.347 123.469 119.950 0.287 0.000 2.532 55 F HA 0.543 5.070 4.527 0.001 0.000 0.321 55 F C -0.750 175.203 175.800 0.254 0.000 1.089 55 F CA -1.095 57.062 58.000 0.261 0.000 0.926 55 F CB 1.672 40.873 39.000 0.336 0.000 1.168 55 F HN 0.232 nan 8.300 nan 0.000 0.459 56 L N 2.338 123.787 121.223 0.376 0.000 2.341 56 L HA 0.808 5.149 4.340 0.001 0.000 0.278 56 L C -0.379 176.722 176.870 0.384 0.000 1.005 56 L CA 0.346 55.386 54.840 0.332 0.000 0.818 56 L CB 1.802 43.982 42.059 0.201 0.000 1.259 56 L HN 0.713 nan 8.230 nan 0.000 0.418 57 T N 1.488 116.279 114.554 0.395 0.000 2.647 57 T HA 0.713 5.064 4.350 0.001 0.000 0.295 57 T C -0.894 173.925 174.700 0.199 0.000 1.126 57 T CA 0.243 62.521 62.100 0.297 0.000 1.040 57 T CB 1.347 70.335 68.868 0.201 0.000 1.472 57 T HN 0.836 nan 8.240 nan 0.000 0.500 58 T N -0.637 113.898 114.554 -0.031 0.000 2.930 58 T HA 0.541 4.891 4.350 0.001 0.000 0.290 58 T C 1.059 175.685 174.700 -0.124 0.000 1.052 58 T CA -0.884 61.072 62.100 -0.238 0.000 1.017 58 T CB 1.628 70.202 68.868 -0.490 0.000 1.137 58 T HN 0.600 nan 8.240 nan 0.000 0.511 59 R N 0.096 120.511 120.500 -0.141 0.000 2.105 59 R HA -0.170 4.171 4.340 0.001 0.000 0.239 59 R C 2.540 178.780 176.300 -0.100 0.000 1.135 59 R CA 1.900 57.939 56.100 -0.102 0.000 0.967 59 R CB -0.368 29.869 30.300 -0.105 0.000 0.861 59 R HN 0.858 nan 8.270 nan 0.000 0.442 60 Q N 0.304 120.029 119.800 -0.125 0.000 2.124 60 Q HA -0.142 4.199 4.340 0.001 0.000 0.202 60 Q C 1.430 177.389 176.000 -0.068 0.000 0.977 60 Q CA 2.050 57.797 55.803 -0.093 0.000 0.850 60 Q CB 0.035 28.707 28.738 -0.111 0.000 0.901 60 Q HN 0.167 nan 8.270 nan 0.000 0.429 61 T N 0.967 115.474 114.554 -0.078 0.000 2.770 61 T HA -0.018 4.332 4.350 0.001 0.000 0.263 61 T C 1.604 176.286 174.700 -0.030 0.000 1.039 61 T CA 1.187 63.251 62.100 -0.062 0.000 1.142 61 T CB -0.095 68.738 68.868 -0.060 0.000 0.868 61 T HN 0.264 nan 8.240 nan 0.000 0.435 62 L N 0.498 121.711 121.223 -0.017 0.000 2.465 62 L HA 0.019 4.360 4.340 0.001 0.000 0.224 62 L C 2.149 179.046 176.870 0.046 0.000 1.145 62 L CA 0.360 55.207 54.840 0.012 0.000 0.834 62 L CB -0.501 41.557 42.059 -0.001 0.000 0.944 62 L HN 0.368 nan 8.230 nan 0.000 0.451 63 c N -0.945 117.675 118.600 0.034 0.000 2.562 63 c HA 0.033 4.603 4.570 0.001 0.000 0.266 63 c C 2.719 176.933 174.090 0.207 0.000 1.382 63 c CA -0.357 56.059 56.329 0.145 0.000 1.742 63 c CB -0.888 41.660 42.510 0.063 0.000 1.812 63 c HN 0.415 nan 8.230 nan 0.000 0.559 64 R N 1.487 122.046 120.500 0.099 0.000 2.115 64 R HA -0.117 4.224 4.340 0.001 0.000 0.239 64 R C 0.486 176.821 176.300 0.059 0.000 1.133 64 R CA 1.523 57.654 56.100 0.051 0.000 0.935 64 R CB -0.473 29.827 30.300 -0.001 0.000 0.853 64 R HN 0.442 nan 8.270 nan 0.000 0.433 65 D N -0.475 119.976 120.400 0.085 0.000 2.460 65 D HA 0.177 4.817 4.640 0.001 0.000 0.232 65 D C -2.032 174.218 176.300 -0.083 0.000 1.079 65 D CA -2.395 51.620 54.000 0.025 0.000 0.864 65 D CB 1.563 42.407 40.800 0.073 0.000 1.048 65 D HN -0.112 nan 8.370 nan 0.000 0.523 66 P HA -0.052 nan 4.420 nan 0.000 0.225 66 P C 0.893 177.866 177.300 -0.544 0.000 1.148 66 P CA 0.654 63.148 63.100 -1.011 0.000 0.779 66 P CB 0.408 31.622 31.700 -0.810 0.000 0.780 67 K N -0.431 119.833 120.400 -0.226 0.000 2.404 67 K HA 0.137 4.458 4.320 0.001 0.000 0.194 67 K C 0.840 177.432 176.600 -0.014 0.000 1.023 67 K CA 0.250 56.472 56.287 -0.108 0.000 1.094 67 K CB -0.019 32.437 32.500 -0.073 0.000 0.841 67 K HN 0.232 nan 8.250 nan 0.000 0.523 68 S N -0.523 115.201 115.700 0.041 0.000 2.632 68 S HA 0.148 4.619 4.470 0.001 0.000 0.271 68 S C 1.146 175.863 174.600 0.195 0.000 1.260 68 S CA -0.724 57.561 58.200 0.141 0.000 1.010 68 S CB 0.678 63.988 63.200 0.184 0.000 0.965 68 S HN 0.218 nan 8.310 nan 0.000 0.534 69 F N 1.879 121.866 119.950 0.062 0.000 2.115 69 F HA -0.159 4.369 4.527 0.002 0.000 0.300 69 F C 1.645 177.511 175.800 0.110 0.000 1.092 69 F CA 1.801 59.835 58.000 0.058 0.000 1.245 69 F CB -0.324 38.700 39.000 0.039 0.000 0.995 69 F HN 0.598 nan 8.300 nan 0.000 0.481 70 L N -1.096 120.376 121.223 0.414 0.000 2.291 70 L HA -0.200 4.140 4.340 0.001 0.000 0.214 70 L C 2.117 179.026 176.870 0.066 0.000 1.120 70 L CA 0.786 55.771 54.840 0.241 0.000 0.799 70 L CB -0.966 41.230 42.059 0.228 0.000 0.925 70 L HN 0.240 nan 8.230 nan 0.000 0.446 71 Y N 1.861 122.148 120.300 -0.022 0.000 2.315 71 Y HA -0.273 4.277 4.550 0.001 0.000 0.288 71 Y C 2.764 178.596 175.900 -0.114 0.000 1.154 71 Y CA 1.528 59.594 58.100 -0.057 0.000 1.229 71 Y CB -0.183 38.255 38.460 -0.036 0.000 0.980 71 Y HN 0.188 nan 8.280 nan 0.000 0.540 72 R N -0.592 119.815 120.500 -0.156 0.000 2.159 72 R HA -0.156 4.184 4.340 0.001 0.000 0.237 72 R C 1.257 177.341 176.300 -0.360 0.000 1.131 72 R CA 1.849 57.791 56.100 -0.263 0.000 0.982 72 R CB -0.870 29.254 30.300 -0.293 0.000 0.868 72 R HN 0.338 nan 8.270 nan 0.000 0.453 73 L N 1.281 122.263 121.223 -0.403 0.000 2.554 73 L HA 0.088 4.428 4.340 0.001 0.000 0.226 73 L C 1.538 178.240 176.870 -0.280 0.000 1.137 73 L CA 0.331 54.897 54.840 -0.458 0.000 0.863 73 L CB -0.444 41.314 42.059 -0.501 0.000 0.985 73 L HN 0.353 nan 8.230 nan 0.000 0.451 82 S N 0.131 115.860 115.700 0.049 0.000 2.447 82 S HA -0.078 4.392 4.470 0.001 0.000 0.233 82 S C 0.784 175.422 174.600 0.063 0.000 1.006 82 S CA 0.905 59.133 58.200 0.047 0.000 0.957 82 S CB 0.004 63.231 63.200 0.044 0.000 0.773 82 S HN 0.009 nan 8.310 nan 0.000 0.507 83 D N 1.520 121.975 120.400 0.093 0.000 2.615 83 D HA 0.345 4.986 4.640 0.001 0.000 0.236 83 D C -0.380 176.000 176.300 0.133 0.000 1.233 83 D CA 0.043 54.119 54.000 0.127 0.000 0.829 83 D CB 0.415 41.317 40.800 0.169 0.000 1.024 83 D HN 0.522 nan 8.370 nan 0.000 0.490 84 K N 0.856 121.288 120.400 0.053 0.000 2.328 84 K HA 0.271 4.592 4.320 0.001 0.000 0.246 84 K C -0.327 176.282 176.600 0.014 0.000 0.955 84 K CA -0.934 55.345 56.287 -0.014 0.000 0.817 84 K CB 2.054 34.468 32.500 -0.144 0.000 1.208 84 K HN -0.093 nan 8.250 nan 0.000 0.432 85 D N 0.072 120.492 120.400 0.033 0.000 2.506 85 D HA -0.038 4.602 4.640 0.001 0.000 0.272 85 D C 0.905 177.219 176.300 0.023 0.000 1.214 85 D CA -0.437 53.594 54.000 0.051 0.000 1.067 85 D CB 0.459 41.325 40.800 0.109 0.000 1.117 85 D HN 0.584 nan 8.370 nan 0.000 0.578 86 E N -0.610 119.606 120.200 0.027 0.000 2.265 86 E HA -0.209 4.141 4.350 0.001 0.000 0.196 86 E C 1.363 177.953 176.600 -0.016 0.000 0.996 86 E CA 1.705 58.107 56.400 0.004 0.000 0.832 86 E CB -0.992 28.712 29.700 0.008 0.000 0.756 86 E HN 0.622 nan 8.360 nan 0.000 0.491 87 T N -3.035 111.509 114.554 -0.017 0.000 3.113 87 T HA 0.286 4.637 4.350 0.001 0.000 0.256 87 T C 1.525 176.185 174.700 -0.068 0.000 1.131 87 T CA 0.743 62.802 62.100 -0.068 0.000 1.074 87 T CB -0.064 68.712 68.868 -0.153 0.000 0.944 87 T HN 0.412 nan 8.240 nan 0.000 0.516 88 G N 0.921 109.687 108.800 -0.057 0.000 2.141 88 G HA2 0.007 3.967 3.960 0.001 0.000 0.242 88 G HA3 0.007 3.967 3.960 0.001 0.000 0.242 88 G C 0.189 174.998 174.900 -0.151 0.000 0.982 88 G CA -0.147 44.889 45.100 -0.106 0.000 0.662 88 G HN 1.176 nan 8.290 nan 0.000 0.527 89 A N -0.212 122.587 122.820 -0.034 0.000 2.363 89 A HA 0.705 5.025 4.320 0.001 0.000 0.270 89 A C 0.104 177.692 177.584 0.006 0.000 1.121 89 A CA -0.481 51.593 52.037 0.061 0.000 0.800 89 A CB 0.348 19.556 19.000 0.347 0.000 1.052 89 A HN 0.596 nan 8.150 nan 0.000 0.493 90 Y N 1.279 121.668 120.300 0.149 0.000 2.511 90 Y HA 0.277 4.827 4.550 0.000 0.000 0.332 90 Y C 0.504 176.478 175.900 0.123 0.000 1.177 90 Y CA 0.480 58.655 58.100 0.124 0.000 1.422 90 Y CB 0.433 38.965 38.460 0.120 0.000 1.271 90 Y HN 0.453 nan 8.280 nan 0.000 0.550 91 L N 5.486 126.867 121.223 0.265 0.000 2.292 91 L HA 0.502 4.843 4.340 0.001 0.000 0.284 91 L C -0.533 176.446 176.870 0.181 0.000 1.065 91 L CA -0.266 54.674 54.840 0.166 0.000 0.806 91 L CB 0.693 42.822 42.059 0.116 0.000 1.175 91 L HN 0.517 nan 8.230 nan 0.000 0.431 92 I N 2.332 122.961 120.570 0.097 0.000 2.534 92 I HA 0.148 4.319 4.170 0.001 0.000 0.288 92 I C -0.626 175.454 176.117 -0.062 0.000 1.077 92 I CA -0.420 60.918 61.300 0.063 0.000 1.051 92 I CB 2.390 40.416 38.000 0.044 0.000 1.234 92 I HN 0.477 nan 8.210 nan 0.000 0.425 93 D N 6.852 127.191 120.400 -0.103 0.000 2.896 93 D HA 0.198 4.839 4.640 0.001 0.000 0.240 93 D C -0.250 175.872 176.300 -0.297 0.000 1.193 93 D CA -0.017 53.892 54.000 -0.152 0.000 0.983 93 D CB 0.154 40.890 40.800 -0.105 0.000 1.074 93 D HN 0.238 nan 8.370 nan 0.000 0.496 94 R N 0.396 120.723 120.500 -0.289 0.000 2.855 94 R HA 0.289 4.630 4.340 0.001 0.000 0.266 94 R C -0.582 175.633 176.300 -0.141 0.000 1.034 94 R CA -0.772 55.128 56.100 -0.334 0.000 0.944 94 R CB 0.503 30.497 30.300 -0.510 0.000 1.219 94 R HN 0.216 nan 8.270 nan 0.000 0.474 95 D N 2.928 123.298 120.400 -0.050 0.000 2.383 95 D HA 0.066 4.707 4.640 0.001 0.000 0.252 95 D C -1.413 174.956 176.300 0.116 0.000 1.166 95 D CA -1.275 52.767 54.000 0.069 0.000 0.879 95 D CB 1.378 42.307 40.800 0.216 0.000 1.164 95 D HN 0.093 nan 8.370 nan 0.000 0.462 96 P HA -0.030 nan 4.420 nan 0.000 0.227 96 P C 1.096 178.564 177.300 0.281 0.000 1.161 96 P CA 0.476 63.732 63.100 0.259 0.000 0.788 96 P CB 0.323 32.218 31.700 0.325 0.000 0.822 97 T N -1.138 113.441 114.554 0.042 0.000 2.951 97 T HA -0.086 4.264 4.350 0.001 0.000 0.268 97 T C 1.459 176.039 174.700 -0.200 0.000 1.073 97 T CA 1.207 63.230 62.100 -0.127 0.000 1.134 97 T CB -0.823 67.831 68.868 -0.355 0.000 0.884 97 T HN 0.196 nan 8.240 nan 0.000 0.479 98 Y N -0.584 119.807 120.300 0.151 0.000 2.517 98 Y HA 0.269 4.821 4.550 0.004 0.000 0.281 98 Y C 1.860 177.860 175.900 0.167 0.000 1.125 98 Y CA -0.260 57.919 58.100 0.131 0.000 1.283 98 Y CB -0.239 38.281 38.460 0.099 0.000 1.042 98 Y HN 0.184 nan 8.280 nan 0.000 0.547 99 F N 0.495 120.504 119.950 0.099 0.000 2.234 99 F HA -0.055 4.471 4.527 -0.001 0.000 0.299 99 F C 2.308 178.044 175.800 -0.108 0.000 1.087 99 F CA 1.013 58.969 58.000 -0.073 0.000 1.340 99 F CB -0.356 38.443 39.000 -0.335 0.000 1.031 99 F HN 0.041 nan 8.300 nan 0.000 0.500 100 G N 1.139 109.956 108.800 0.028 0.000 2.553 100 G HA2 -0.295 3.665 3.960 0.001 0.000 0.218 100 G HA3 -0.295 3.665 3.960 0.001 0.000 0.218 100 G C -0.787 174.056 174.900 -0.095 0.000 1.195 100 G CA 1.144 46.257 45.100 0.022 0.000 0.779 100 G HN 0.285 nan 8.290 nan 0.000 0.577 101 P HA 0.007 nan 4.420 nan 0.000 0.218 101 P C 2.082 179.346 177.300 -0.061 0.000 1.149 101 P CA 0.618 63.718 63.100 -0.000 0.000 0.817 101 P CB -0.036 31.700 31.700 0.060 0.000 0.785 102 V N -0.334 119.482 119.914 -0.163 0.000 2.261 102 V HA -0.214 3.907 4.120 0.001 0.000 0.246 102 V C 2.354 178.241 176.094 -0.345 0.000 1.047 102 V CA 1.624 63.788 62.300 -0.227 0.000 1.015 102 V CB -1.271 30.370 31.823 -0.304 0.000 0.642 102 V HN 0.053 nan 8.190 nan 0.000 0.446 103 L N 0.731 121.534 121.223 -0.699 0.000 2.083 103 L HA -0.129 4.212 4.340 0.001 0.000 0.209 103 L C 2.181 178.854 176.870 -0.329 0.000 1.083 103 L CA 1.881 56.360 54.840 -0.601 0.000 0.752 103 L CB -1.011 40.583 42.059 -0.775 0.000 0.899 103 L HN 0.303 nan 8.230 nan 0.000 0.433 104 N N -1.300 117.231 118.700 -0.282 0.000 2.166 104 N HA -0.263 4.478 4.740 0.001 0.000 0.186 104 N C 1.844 176.989 175.510 -0.608 0.000 1.019 104 N CA 1.619 54.431 53.050 -0.396 0.000 0.856 104 N CB -0.486 37.882 38.487 -0.199 0.000 0.993 104 N HN 0.564 nan 8.380 nan 0.000 0.426 105 Y N 1.703 121.795 120.300 -0.348 0.000 2.181 105 Y HA -0.095 4.455 4.550 0.000 0.000 0.288 105 Y C 2.137 177.912 175.900 -0.207 0.000 1.146 105 Y CA 1.356 59.329 58.100 -0.211 0.000 1.164 105 Y CB -0.416 37.984 38.460 -0.099 0.000 0.982 105 Y HN -0.027 nan 8.280 nan 0.000 0.515 106 L N -0.200 120.906 121.223 -0.194 0.000 2.131 106 L HA -0.203 4.138 4.340 0.001 0.000 0.210 106 L C 2.580 179.286 176.870 -0.273 0.000 1.092 106 L CA 1.386 56.094 54.840 -0.221 0.000 0.759 106 L CB -0.490 41.506 42.059 -0.104 0.000 0.903 106 L HN 0.175 nan 8.230 nan 0.000 0.435 107 R N -0.458 119.850 120.500 -0.321 0.000 2.066 107 R HA -0.130 4.211 4.340 0.001 0.000 0.232 107 R C 1.587 177.767 176.300 -0.199 0.000 1.131 107 R CA 1.671 57.618 56.100 -0.254 0.000 0.955 107 R CB -0.140 30.011 30.300 -0.249 0.000 0.851 107 R HN 0.585 nan 8.270 nan 0.000 0.432 108 H N -3.513 115.470 119.070 -0.144 0.000 3.230 108 H HA 0.372 4.928 4.556 -0.000 0.000 0.259 108 H C 0.825 176.043 175.328 -0.182 0.000 1.195 108 H CA -0.103 55.869 56.048 -0.126 0.000 1.112 108 H CB 0.376 30.100 29.762 -0.063 0.000 1.638 108 H HN 0.280 nan 8.280 nan 0.000 0.624 109 G N 0.789 109.469 108.800 -0.200 0.000 2.189 109 G HA2 -0.314 3.647 3.960 0.001 0.000 0.267 109 G HA3 -0.314 3.647 3.960 0.001 0.000 0.267 109 G C 0.005 174.908 174.900 0.004 0.000 0.975 109 G CA 0.493 45.366 45.100 -0.379 0.000 0.644 109 G HN 0.547 nan 8.290 nan 0.000 0.537 110 K N -0.450 120.149 120.400 0.331 0.000 2.156 110 K HA 0.663 4.984 4.320 0.001 0.000 0.254 110 K C -0.625 176.213 176.600 0.396 0.000 0.950 110 K CA -1.132 55.335 56.287 0.301 0.000 0.849 110 K CB 2.421 34.975 32.500 0.090 0.000 1.100 110 K HN 0.135 nan 8.250 nan 0.000 0.434 111 L N 2.675 124.062 121.223 0.272 0.000 2.260 111 L HA 0.266 4.606 4.340 0.001 0.000 0.289 111 L C -1.229 175.725 176.870 0.141 0.000 1.057 111 L CA -0.206 54.749 54.840 0.192 0.000 0.811 111 L CB 1.014 43.133 42.059 0.100 0.000 1.184 111 L HN 0.318 nan 8.230 nan 0.000 0.429 112 V N 7.205 127.208 119.914 0.148 0.000 2.482 112 V HA 0.517 4.637 4.120 0.001 0.000 0.295 112 V C -0.206 175.944 176.094 0.095 0.000 1.026 112 V CA -0.402 61.965 62.300 0.111 0.000 0.856 112 V CB 1.651 33.550 31.823 0.127 0.000 1.001 112 V HN 0.621 nan 8.190 nan 0.000 0.424 113 I N 4.213 124.828 120.570 0.075 0.000 2.533 113 I HA 0.473 4.644 4.170 0.001 0.000 0.290 113 I C -0.311 175.843 176.117 0.061 0.000 1.056 113 I CA -0.746 60.599 61.300 0.073 0.000 1.057 113 I CB 2.342 40.388 38.000 0.076 0.000 1.240 113 I HN 0.507 nan 8.210 nan 0.000 0.423 114 N N 4.844 123.579 118.700 0.058 0.000 2.444 114 N HA 0.136 4.877 4.740 0.001 0.000 0.255 114 N C 0.673 176.210 175.510 0.045 0.000 1.255 114 N CA -0.156 52.921 53.050 0.046 0.000 0.933 114 N CB 0.995 39.506 38.487 0.039 0.000 1.143 114 N HN 0.508 nan 8.380 nan 0.000 0.453 115 K N 0.168 120.590 120.400 0.036 0.000 2.360 115 K HA -0.126 4.195 4.320 0.001 0.000 0.201 115 K C 0.456 177.079 176.600 0.038 0.000 1.046 115 K CA 1.158 57.465 56.287 0.034 0.000 0.945 115 K CB 0.068 32.584 32.500 0.026 0.000 0.750 115 K HN 0.570 nan 8.250 nan 0.000 0.464 116 D N -0.120 120.303 120.400 0.038 0.000 2.392 116 D HA -0.034 4.607 4.640 0.001 0.000 0.206 116 D C 0.443 176.777 176.300 0.056 0.000 1.046 116 D CA -0.218 53.806 54.000 0.039 0.000 0.865 116 D CB -0.196 40.619 40.800 0.026 0.000 0.969 116 D HN -0.070 nan 8.370 nan 0.000 0.509 117 L N 1.722 122.985 121.223 0.066 0.000 2.410 117 L HA 0.388 4.729 4.340 0.001 0.000 0.273 117 L C 0.156 177.131 176.870 0.174 0.000 1.152 117 L CA -0.566 54.338 54.840 0.108 0.000 0.855 117 L CB 0.540 42.656 42.059 0.095 0.000 1.129 117 L HN 0.115 nan 8.230 nan 0.000 0.463 118 A N 4.511 127.505 122.820 0.291 0.000 2.491 118 A HA 0.180 4.500 4.320 0.001 0.000 0.261 118 A C 1.029 178.716 177.584 0.172 0.000 1.101 118 A CA -0.163 52.005 52.037 0.218 0.000 0.772 118 A CB -0.167 18.958 19.000 0.208 0.000 1.043 118 A HN 0.918 nan 8.150 nan 0.000 0.501 119 E N 1.953 122.197 120.200 0.074 0.000 2.152 119 E HA -0.166 4.184 4.350 0.001 0.000 0.192 119 E C 1.114 177.691 176.600 -0.039 0.000 0.983 119 E CA 1.327 57.750 56.400 0.037 0.000 0.818 119 E CB 0.031 29.747 29.700 0.027 0.000 0.758 119 E HN 0.850 nan 8.360 nan 0.000 0.467 120 E N 0.562 120.718 120.200 -0.073 0.000 2.153 120 E HA -0.129 4.221 4.350 0.001 0.000 0.194 120 E C 2.082 178.522 176.600 -0.267 0.000 0.988 120 E CA 1.172 57.496 56.400 -0.126 0.000 0.811 120 E CB -0.441 29.199 29.700 -0.101 0.000 0.746 120 E HN 0.361 nan 8.360 nan 0.000 0.466 121 G N 0.086 108.586 108.800 -0.500 0.000 2.402 121 G HA2 -0.212 3.749 3.960 0.001 0.000 0.216 121 G HA3 -0.212 3.749 3.960 0.001 0.000 0.216 121 G C 1.678 176.158 174.900 -0.700 0.000 1.162 121 G CA 0.827 45.162 45.100 -1.274 0.000 0.777 121 G HN 0.205 nan 8.290 nan 0.000 0.539 122 V N 0.633 120.418 119.914 -0.214 0.000 2.453 122 V HA -0.067 4.054 4.120 0.001 0.000 0.247 122 V C 2.610 178.698 176.094 -0.010 0.000 1.048 122 V CA 1.349 63.672 62.300 0.037 0.000 1.049 122 V CB -0.287 31.602 31.823 0.111 0.000 0.672 122 V HN 0.344 nan 8.190 nan 0.000 0.457 123 L N 0.274 121.461 121.223 -0.061 0.000 1.994 123 L HA -0.134 4.206 4.340 0.001 0.000 0.208 123 L C 2.486 179.330 176.870 -0.043 0.000 1.071 123 L CA 1.984 56.795 54.840 -0.048 0.000 0.745 123 L CB -0.883 41.142 42.059 -0.058 0.000 0.892 123 L HN 0.211 nan 8.230 nan 0.000 0.431 124 E N 0.118 120.264 120.200 -0.090 0.000 2.065 124 E HA -0.247 4.104 4.350 0.001 0.000 0.201 124 E C 2.104 178.697 176.600 -0.012 0.000 1.016 124 E CA 1.688 58.042 56.400 -0.076 0.000 0.818 124 E CB -0.270 29.341 29.700 -0.148 0.000 0.749 124 E HN 0.579 nan 8.360 nan 0.000 0.453 125 E N 0.131 120.346 120.200 0.024 0.000 2.072 125 E HA -0.085 4.266 4.350 0.001 0.000 0.191 125 E C 2.009 178.775 176.600 0.276 0.000 0.985 125 E CA 0.990 57.488 56.400 0.163 0.000 0.801 125 E CB -0.441 29.462 29.700 0.339 0.000 0.750 125 E HN 0.251 nan 8.360 nan 0.000 0.452 126 A N 1.534 124.457 122.820 0.172 0.000 1.902 126 A HA -0.228 4.092 4.320 0.001 0.000 0.217 126 A C 2.096 179.734 177.584 0.090 0.000 1.181 126 A CA 1.713 53.828 52.037 0.130 0.000 0.623 126 A CB -0.475 18.533 19.000 0.013 0.000 0.818 126 A HN 0.228 nan 8.150 nan 0.000 0.443 127 E N -1.416 118.810 120.200 0.042 0.000 2.047 127 E HA -0.151 4.200 4.350 0.001 0.000 0.191 127 E C 1.771 178.358 176.600 -0.021 0.000 0.987 127 E CA 1.224 57.627 56.400 0.006 0.000 0.799 127 E CB -0.302 29.395 29.700 -0.005 0.000 0.752 127 E HN 0.667 nan 8.360 nan 0.000 0.449 128 F N 0.593 120.444 119.950 -0.163 0.000 2.091 128 F HA -0.277 4.251 4.527 0.003 0.000 0.299 128 F C 1.644 177.239 175.800 -0.341 0.000 1.103 128 F CA 1.647 59.453 58.000 -0.322 0.000 1.228 128 F CB -0.295 38.377 39.000 -0.547 0.000 0.984 128 F HN 0.036 nan 8.300 nan 0.000 0.477 129 Y N -0.104 120.147 120.300 -0.082 0.000 2.546 129 Y HA 0.045 4.594 4.550 -0.000 0.000 0.287 129 Y C 1.000 176.884 175.900 -0.026 0.000 1.158 129 Y CA 0.501 58.548 58.100 -0.087 0.000 1.307 129 Y CB -0.617 37.917 38.460 0.124 0.000 1.036 129 Y HN 0.165 nan 8.280 nan 0.000 0.532 130 N N 0.944 119.672 118.700 0.048 0.000 2.727 130 N HA -0.219 4.522 4.740 0.001 0.000 0.251 130 N C -1.192 174.356 175.510 0.063 0.000 1.040 130 N CA 0.294 53.361 53.050 0.029 0.000 0.712 130 N CB -1.414 37.071 38.487 -0.002 0.000 0.912 130 N HN 0.385 nan 8.380 nan 0.000 0.545 131 I N 1.142 121.753 120.570 0.069 0.000 2.316 131 I HA 0.103 4.274 4.170 0.001 0.000 0.286 131 I C 1.885 177.992 176.117 -0.016 0.000 1.107 131 I CA -0.157 61.170 61.300 0.044 0.000 1.219 131 I CB 0.432 38.460 38.000 0.046 0.000 1.455 131 I HN 0.370 nan 8.210 nan 0.000 0.498 132 T N 0.355 114.906 114.554 -0.004 0.000 2.699 132 T HA -0.235 4.116 4.350 0.001 0.000 0.268 132 T C 2.006 176.682 174.700 -0.040 0.000 1.036 132 T CA 1.880 63.968 62.100 -0.020 0.000 1.147 132 T CB -0.406 68.456 68.868 -0.011 0.000 0.862 132 T HN 0.601 nan 8.240 nan 0.000 0.446 133 S N 2.012 117.698 115.700 -0.024 0.000 2.382 133 S HA -0.018 4.453 4.470 0.001 0.000 0.228 133 S C 2.014 176.506 174.600 -0.180 0.000 1.027 133 S CA 1.028 59.212 58.200 -0.026 0.000 0.991 133 S CB -0.830 62.430 63.200 0.100 0.000 0.823 133 S HN 0.394 nan 8.310 nan 0.000 0.469 134 L N 1.663 122.653 121.223 -0.390 0.000 2.072 134 L HA 0.227 4.568 4.340 0.001 0.000 0.205 134 L C 2.192 178.900 176.870 -0.270 0.000 1.079 134 L CA 1.295 55.765 54.840 -0.616 0.000 0.752 134 L CB -0.681 40.887 42.059 -0.819 0.000 0.906 134 L HN 0.316 nan 8.230 nan 0.000 0.436 135 I N 0.390 120.864 120.570 -0.159 0.000 2.194 135 I HA -0.394 3.777 4.170 0.001 0.000 0.246 135 I C 2.610 178.682 176.117 -0.075 0.000 1.093 135 I CA 2.124 63.372 61.300 -0.087 0.000 1.355 135 I CB -0.558 37.411 38.000 -0.052 0.000 1.046 135 I HN 0.425 nan 8.210 nan 0.000 0.413 136 K N 1.495 121.850 120.400 -0.074 0.000 2.057 136 K HA -0.160 4.161 4.320 0.001 0.000 0.206 136 K C 2.098 178.670 176.600 -0.047 0.000 1.050 136 K CA 1.414 57.673 56.287 -0.047 0.000 0.935 136 K CB -0.520 31.961 32.500 -0.033 0.000 0.715 136 K HN 0.307 nan 8.250 nan 0.000 0.439 137 L N 1.536 122.716 121.223 -0.072 0.000 2.042 137 L HA -0.166 4.174 4.340 0.001 0.000 0.210 137 L C 2.550 179.396 176.870 -0.040 0.000 1.076 137 L CA 1.039 55.849 54.840 -0.051 0.000 0.749 137 L CB -0.354 41.661 42.059 -0.074 0.000 0.893 137 L HN 0.083 nan 8.230 nan 0.000 0.432 138 V N -0.471 119.409 119.914 -0.058 0.000 2.379 138 V HA -0.240 3.880 4.120 0.001 0.000 0.245 138 V C 2.343 178.422 176.094 -0.025 0.000 1.044 138 V CA 1.492 63.771 62.300 -0.036 0.000 1.036 138 V CB -0.550 31.249 31.823 -0.040 0.000 0.664 138 V HN 0.406 nan 8.190 nan 0.000 0.453 139 K N 0.029 120.412 120.400 -0.029 0.000 2.211 139 K HA -0.191 4.130 4.320 0.001 0.000 0.204 139 K C 1.770 178.362 176.600 -0.014 0.000 1.047 139 K CA 1.551 57.825 56.287 -0.022 0.000 0.935 139 K CB -0.229 32.258 32.500 -0.023 0.000 0.728 139 K HN 0.505 nan 8.250 nan 0.000 0.452 140 D N 0.751 121.143 120.400 -0.013 0.000 2.110 140 D HA -0.120 4.520 4.640 0.001 0.000 0.202 140 D C 1.775 178.074 176.300 -0.001 0.000 0.975 140 D CA 1.036 55.033 54.000 -0.005 0.000 0.839 140 D CB -0.076 40.722 40.800 -0.002 0.000 0.996 140 D HN -0.049 nan 8.370 nan 0.000 0.464 141 K N 0.902 121.303 120.400 0.001 0.000 2.113 141 K HA -0.079 4.241 4.320 0.001 0.000 0.208 141 K C 1.991 178.593 176.600 0.005 0.000 1.047 141 K CA 0.876 57.167 56.287 0.007 0.000 0.928 141 K CB -0.322 32.184 32.500 0.011 0.000 0.716 141 K HN 0.168 nan 8.250 nan 0.000 0.446 142 I N -0.416 120.154 120.570 -0.001 0.000 2.406 142 I HA -0.166 4.005 4.170 0.001 0.000 0.249 142 I C 2.128 178.244 176.117 -0.002 0.000 1.122 142 I CA 0.714 62.013 61.300 -0.002 0.000 1.431 142 I CB -0.217 37.778 38.000 -0.008 0.000 1.087 142 I HN 0.099 nan 8.210 nan 0.000 0.424 143 R N 1.315 121.813 120.500 -0.003 0.000 2.117 143 R HA -0.196 4.145 4.340 0.001 0.000 0.243 143 R C 1.501 177.801 176.300 0.000 0.000 1.143 143 R CA 1.798 57.896 56.100 -0.002 0.000 0.968 143 R CB -0.189 30.109 30.300 -0.003 0.000 0.863 143 R HN 0.581 nan 8.270 nan 0.000 0.444 144 E N -0.179 120.022 120.200 0.002 0.000 2.630 144 E HA 0.117 4.468 4.350 0.001 0.000 0.218 144 E C -0.158 176.446 176.600 0.006 0.000 0.977 144 E CA -0.470 55.933 56.400 0.004 0.000 1.038 144 E CB 0.310 30.012 29.700 0.004 0.000 1.051 144 E HN 0.062 nan 8.360 nan 0.000 0.487 145 R N 0.000 120.504 120.500 0.006 0.000 2.786 145 R HA 0.000 4.341 4.340 0.001 0.000 0.208 145 R CA 0.000 56.105 56.100 0.009 0.000 0.921 145 R CB 0.000 30.305 30.300 0.008 0.000 0.687 145 R HN 0.000 nan 8.270 nan 0.000 0.535