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 1smx_1_B DATA FIRST_RESID 39 DATA SEQUENCE ANIYKGKITR IEPSLEAAFV DYGAERHGFL PLKEIAREYF PAXXXXXXRP DATA SEQUENCE NIKDVLREGQ EVIVQIDKEE RGNKGAALTT FISLAGS 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 39 A HA 0.000 nan 4.320 nan 0.000 0.244 39 A C 0.000 177.498 177.584 -0.144 0.000 1.274 39 A CA 0.000 51.997 52.037 -0.067 0.000 0.836 39 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 40 N N 1.237 119.880 118.700 -0.095 0.000 3.298 40 N HA 0.491 5.231 4.740 0.000 0.000 0.292 40 N C -0.892 174.523 175.510 -0.159 0.000 1.271 40 N CA 0.240 53.251 53.050 -0.065 0.000 1.184 40 N CB -0.261 38.252 38.487 0.044 0.000 1.452 40 N HN 0.575 nan 8.380 nan 0.000 0.534 41 I N 1.438 121.703 120.570 -0.508 0.000 2.743 41 I HA 0.338 4.508 4.170 0.000 0.000 0.292 41 I C -1.851 173.873 176.117 -0.655 0.000 1.343 41 I CA -0.728 60.352 61.300 -0.365 0.000 1.038 41 I CB 1.185 39.087 38.000 -0.165 0.000 1.311 41 I HN 0.048 nan 8.210 nan 0.000 0.426 42 Y N 4.800 125.114 120.300 0.023 0.000 2.562 42 Y HA 0.435 4.986 4.550 0.000 0.000 0.345 42 Y C -0.635 175.291 175.900 0.043 0.000 1.045 42 Y CA -0.948 57.188 58.100 0.060 0.000 1.028 42 Y CB 1.672 40.208 38.460 0.127 0.000 1.297 42 Y HN 0.300 nan 8.280 nan 0.000 0.463 43 K N 1.395 121.921 120.400 0.210 0.000 2.253 43 K HA 0.624 4.944 4.320 0.000 0.000 0.277 43 K C -0.278 176.409 176.600 0.145 0.000 1.053 43 K CA -0.291 56.077 56.287 0.135 0.000 0.892 43 K CB 0.518 33.074 32.500 0.093 0.000 1.102 43 K HN 0.949 nan 8.250 nan 0.000 0.469 44 G N 3.215 112.072 108.800 0.096 0.000 2.420 44 G HA2 0.296 4.256 3.960 0.000 0.000 0.331 44 G HA3 0.296 4.256 3.960 0.000 0.000 0.331 44 G C -1.361 173.542 174.900 0.005 0.000 1.168 44 G CA -0.580 44.562 45.100 0.071 0.000 0.936 44 G HN 0.531 nan 8.290 nan 0.000 0.479 45 K N 1.613 122.003 120.400 -0.017 0.000 2.206 45 K HA 0.417 4.737 4.320 0.000 0.000 0.264 45 K C -0.037 176.515 176.600 -0.080 0.000 0.967 45 K CA -0.845 55.417 56.287 -0.042 0.000 0.844 45 K CB 0.975 33.456 32.500 -0.033 0.000 1.099 45 K HN 0.193 nan 8.250 nan 0.000 0.441 46 I N 4.832 125.359 120.570 -0.072 0.000 2.452 46 I HA -0.028 4.142 4.170 0.000 0.000 0.287 46 I C 1.527 177.615 176.117 -0.048 0.000 1.079 46 I CA 0.375 61.631 61.300 -0.074 0.000 1.387 46 I CB 0.646 38.601 38.000 -0.076 0.000 1.404 46 I HN 0.886 nan 8.210 nan 0.000 0.522 47 T N 3.817 118.348 114.554 -0.038 0.000 3.042 47 T HA 0.156 4.506 4.350 0.000 0.000 0.245 47 T C 0.868 175.623 174.700 0.091 0.000 1.029 47 T CA -0.079 62.032 62.100 0.018 0.000 1.120 47 T CB 0.568 69.436 68.868 0.000 0.000 0.917 47 T HN 0.568 nan 8.240 nan 0.000 0.467 48 R N -0.132 120.458 120.500 0.150 0.000 2.566 48 R HA 0.642 4.982 4.340 0.000 0.000 0.271 48 R C -2.056 174.353 176.300 0.182 0.000 1.071 48 R CA -0.801 55.410 56.100 0.186 0.000 0.915 48 R CB 1.595 32.053 30.300 0.263 0.000 1.228 48 R HN 0.263 nan 8.270 nan 0.000 0.449 49 I N 2.642 123.274 120.570 0.103 0.000 2.404 49 I HA 0.293 4.463 4.170 0.000 0.000 0.293 49 I C -0.518 175.644 176.117 0.074 0.000 0.992 49 I CA -0.692 60.630 61.300 0.037 0.000 1.149 49 I CB 1.989 39.981 38.000 -0.014 0.000 1.315 49 I HN 0.553 nan 8.210 nan 0.000 0.446 50 E N 8.825 129.055 120.200 0.050 0.000 2.346 50 E HA 0.365 4.715 4.350 0.000 0.000 0.239 50 E C -2.196 174.422 176.600 0.030 0.000 0.943 50 E CA -2.371 54.084 56.400 0.091 0.000 0.751 50 E CB 1.237 31.059 29.700 0.203 0.000 1.241 50 E HN 0.181 nan 8.360 nan 0.000 0.423 51 P HA -0.173 nan 4.420 nan 0.000 0.218 51 P C 1.120 178.433 177.300 0.022 0.000 1.148 51 P CA 1.353 64.457 63.100 0.007 0.000 0.822 51 P CB 0.235 31.939 31.700 0.007 0.000 0.784 52 S N -1.181 114.545 115.700 0.043 0.000 2.447 52 S HA -0.057 4.413 4.470 0.000 0.000 0.233 52 S C 1.568 176.205 174.600 0.062 0.000 1.006 52 S CA 0.928 59.158 58.200 0.050 0.000 0.957 52 S CB -1.243 61.991 63.200 0.057 0.000 0.773 52 S HN 0.124 nan 8.310 nan 0.000 0.507 53 L N 0.227 121.496 121.223 0.076 0.000 2.693 53 L HA 0.324 4.664 4.340 0.000 0.000 0.235 53 L C 0.067 176.965 176.870 0.048 0.000 1.127 53 L CA -0.143 54.762 54.840 0.108 0.000 0.914 53 L CB -0.278 41.908 42.059 0.212 0.000 1.193 53 L HN 0.085 nan 8.230 nan 0.000 0.502 54 E N 1.106 121.302 120.200 -0.006 0.000 2.183 54 E HA -0.206 4.144 4.350 0.000 0.000 0.196 54 E C -0.083 176.425 176.600 -0.153 0.000 1.364 54 E CA 0.856 57.222 56.400 -0.056 0.000 0.700 54 E CB -0.957 28.730 29.700 -0.022 0.000 1.106 54 E HN 0.521 nan 8.360 nan 0.000 0.347 55 A N -0.835 121.842 122.820 -0.237 0.000 2.609 55 A HA 0.894 5.214 4.320 0.000 0.000 0.291 55 A C -1.129 176.172 177.584 -0.472 0.000 1.096 55 A CA -0.039 51.691 52.037 -0.513 0.000 0.684 55 A CB 1.925 20.334 19.000 -0.985 0.000 1.282 55 A HN 0.514 nan 8.150 nan 0.000 0.412 56 A N 0.015 122.486 122.820 -0.582 0.000 2.401 56 A HA 0.845 5.165 4.320 0.000 0.000 0.310 56 A C -1.220 176.055 177.584 -0.515 0.000 1.075 56 A CA -0.454 51.343 52.037 -0.400 0.000 0.746 56 A CB 0.613 19.462 19.000 -0.253 0.000 1.277 56 A HN 0.804 nan 8.150 nan 0.000 0.425 57 F N 0.724 120.652 119.950 -0.036 0.000 2.385 57 F HA 0.555 5.082 4.527 0.000 0.000 0.336 57 F C 0.189 175.940 175.800 -0.081 0.000 1.100 57 F CA -0.272 57.751 58.000 0.038 0.000 1.116 57 F CB 1.984 41.099 39.000 0.192 0.000 1.166 57 F HN 0.233 nan 8.300 nan 0.000 0.511 58 V N 1.914 121.873 119.914 0.075 0.000 2.525 58 V HA 0.215 4.335 4.120 0.000 0.000 0.299 58 V C -0.922 175.089 176.094 -0.138 0.000 1.034 58 V CA -0.929 61.333 62.300 -0.065 0.000 0.863 58 V CB 1.756 33.566 31.823 -0.021 0.000 0.999 58 V HN 0.591 nan 8.190 nan 0.000 0.423 59 D N 3.701 123.896 120.400 -0.341 0.000 2.365 59 D HA 0.181 4.821 4.640 0.000 0.000 0.237 59 D C 0.201 176.480 176.300 -0.036 0.000 1.190 59 D CA -0.229 53.620 54.000 -0.252 0.000 0.867 59 D CB 0.788 41.432 40.800 -0.259 0.000 1.050 59 D HN 0.658 nan 8.370 nan 0.000 0.491 60 Y N 1.956 122.199 120.300 -0.094 0.000 2.584 60 Y HA 0.486 5.036 4.550 0.000 0.000 0.254 60 Y C 1.272 177.143 175.900 -0.048 0.000 1.177 60 Y CA -0.283 57.770 58.100 -0.079 0.000 1.216 60 Y CB 0.360 38.708 38.460 -0.187 0.000 1.172 60 Y HN 0.364 nan 8.280 nan 0.000 0.529 61 G N -0.063 108.546 108.800 -0.318 0.000 2.192 61 G HA2 -0.056 3.904 3.960 0.000 0.000 0.193 61 G HA3 -0.056 3.904 3.960 0.000 0.000 0.193 61 G C 0.335 175.042 174.900 -0.322 0.000 0.999 61 G CA -0.318 44.655 45.100 -0.212 0.000 0.659 61 G HN 0.873 nan 8.290 nan 0.000 0.503 62 A N 0.075 122.500 122.820 -0.658 0.000 2.271 62 A HA 0.796 5.116 4.320 0.000 0.000 0.288 62 A C 1.065 178.505 177.584 -0.239 0.000 1.094 62 A CA 0.697 52.463 52.037 -0.452 0.000 0.828 62 A CB 0.619 19.263 19.000 -0.593 0.000 1.091 62 A HN 0.257 nan 8.150 nan 0.000 0.493 63 E N 0.175 120.294 120.200 -0.134 0.000 2.047 63 E HA -0.087 4.263 4.350 0.000 0.000 0.191 63 E C 0.256 176.814 176.600 -0.071 0.000 0.987 63 E CA 0.644 56.995 56.400 -0.082 0.000 0.799 63 E CB 0.007 29.665 29.700 -0.070 0.000 0.752 63 E HN 0.521 nan 8.360 nan 0.000 0.449 64 R N 1.421 121.888 120.500 -0.055 0.000 2.421 64 R HA 0.088 4.428 4.340 0.000 0.000 0.305 64 R C -0.303 176.071 176.300 0.123 0.000 1.039 64 R CA 0.008 56.109 56.100 0.002 0.000 1.003 64 R CB 0.236 30.558 30.300 0.037 0.000 0.959 64 R HN 0.310 nan 8.270 nan 0.000 0.427 65 H N 0.574 119.673 119.070 0.048 0.000 2.897 65 H HA 0.004 4.560 4.556 0.000 0.000 0.347 65 H C 0.993 176.523 175.328 0.337 0.000 1.068 65 H CA -0.241 55.910 56.048 0.170 0.000 1.426 65 H CB 0.816 30.690 29.762 0.186 0.000 1.410 65 H HN 0.686 nan 8.280 nan 0.000 0.597 66 G N 1.618 110.731 108.800 0.521 0.000 2.537 66 G HA2 0.249 4.209 3.960 0.000 0.000 0.273 66 G HA3 0.249 4.209 3.960 0.000 0.000 0.273 66 G C -1.249 173.846 174.900 0.324 0.000 1.189 66 G CA -0.441 44.890 45.100 0.384 0.000 0.881 66 G HN 0.443 nan 8.290 nan 0.000 0.535 67 F N 1.180 121.146 119.950 0.027 0.000 2.426 67 F HA 0.577 5.104 4.527 0.000 0.000 0.348 67 F C -0.732 174.972 175.800 -0.160 0.000 1.124 67 F CA -1.371 56.545 58.000 -0.140 0.000 1.008 67 F CB 1.836 40.779 39.000 -0.094 0.000 1.139 67 F HN 0.258 nan 8.300 nan 0.000 0.452 68 L N 9.851 130.676 121.223 -0.663 0.000 2.366 68 L HA 0.609 4.949 4.340 0.000 0.000 0.266 68 L C -2.579 173.892 176.870 -0.665 0.000 1.010 68 L CA -2.375 52.161 54.840 -0.507 0.000 0.879 68 L CB 0.774 42.621 42.059 -0.354 0.000 1.228 68 L HN 0.315 nan 8.230 nan 0.000 0.439 69 P HA 0.071 nan 4.420 nan 0.000 0.274 69 P C 0.771 177.947 177.300 -0.207 0.000 1.237 69 P CA -0.500 62.351 63.100 -0.415 0.000 0.793 69 P CB 1.037 32.631 31.700 -0.177 0.000 0.977 70 L N 2.848 123.985 121.223 -0.142 0.000 2.079 70 L HA -0.210 4.130 4.340 0.000 0.000 0.210 70 L C 2.283 179.196 176.870 0.072 0.000 1.081 70 L CA 2.079 56.891 54.840 -0.047 0.000 0.752 70 L CB -1.244 40.797 42.059 -0.030 0.000 0.896 70 L HN 0.417 nan 8.230 nan 0.000 0.433 71 K N -1.472 118.971 120.400 0.072 0.000 2.281 71 K HA -0.146 4.174 4.320 0.000 0.000 0.203 71 K C 1.048 177.795 176.600 0.245 0.000 1.046 71 K CA 1.476 57.846 56.287 0.138 0.000 0.938 71 K CB -0.341 32.214 32.500 0.091 0.000 0.737 71 K HN 0.336 nan 8.250 nan 0.000 0.458 72 E N 0.838 121.137 120.200 0.164 0.000 2.444 72 E HA 0.181 4.531 4.350 0.000 0.000 0.191 72 E C -0.074 176.479 176.600 -0.078 0.000 1.041 72 E CA 0.019 56.538 56.400 0.198 0.000 0.883 72 E CB 0.234 29.972 29.700 0.063 0.000 1.024 72 E HN 0.414 nan 8.360 nan 0.000 0.470 73 I N 1.588 122.154 120.570 -0.007 0.000 2.312 73 I HA 0.226 4.396 4.170 0.000 0.000 0.290 73 I C 0.479 176.615 176.117 0.031 0.000 1.008 73 I CA -0.734 60.523 61.300 -0.073 0.000 1.226 73 I CB 1.296 39.318 38.000 0.036 0.000 1.371 73 I HN -0.132 nan 8.210 nan 0.000 0.468 74 A N 6.637 129.325 122.820 -0.220 0.000 2.425 74 A HA 0.168 4.488 4.320 0.000 0.000 0.242 74 A C 1.523 179.213 177.584 0.176 0.000 1.077 74 A CA -0.324 51.667 52.037 -0.075 0.000 0.781 74 A CB 0.234 19.147 19.000 -0.144 0.000 1.020 74 A HN 0.953 nan 8.150 nan 0.000 0.494 75 R N 0.513 121.017 120.500 0.005 0.000 2.241 75 R HA -0.132 4.208 4.340 0.000 0.000 0.224 75 R C 0.610 176.926 176.300 0.026 0.000 1.101 75 R CA 1.763 57.784 56.100 -0.131 0.000 0.995 75 R CB -0.299 29.852 30.300 -0.248 0.000 0.870 75 R HN 0.731 nan 8.270 nan 0.000 0.463 76 E N 0.625 120.787 120.200 -0.063 0.000 2.265 76 E HA -0.156 4.194 4.350 0.000 0.000 0.196 76 E C 0.729 177.181 176.600 -0.247 0.000 0.996 76 E CA 1.220 57.497 56.400 -0.205 0.000 0.832 76 E CB -0.184 29.291 29.700 -0.376 0.000 0.756 76 E HN 0.555 nan 8.360 nan 0.000 0.491 77 Y N -1.449 118.918 120.300 0.112 0.000 2.511 77 Y HA 0.150 4.700 4.550 0.000 0.000 0.279 77 Y C 0.322 176.300 175.900 0.130 0.000 1.157 77 Y CA -0.357 57.798 58.100 0.091 0.000 1.300 77 Y CB 0.082 38.562 38.460 0.033 0.000 1.052 77 Y HN -0.102 nan 8.280 nan 0.000 0.529 78 F N 2.954 122.950 119.950 0.076 0.000 2.450 78 F HA 0.258 4.785 4.527 0.000 0.000 0.339 78 F C -1.569 174.246 175.800 0.025 0.000 1.146 78 F CA -3.244 54.785 58.000 0.048 0.000 1.267 78 F CB -0.068 38.954 39.000 0.036 0.000 1.178 78 F HN -0.117 nan 8.300 nan 0.000 0.585 79 P HA 0.267 nan 4.420 nan 0.000 0.275 79 P C -0.673 176.677 177.300 0.082 0.000 1.227 79 P CA -0.385 62.752 63.100 0.062 0.000 0.781 79 P CB 0.782 32.487 31.700 0.009 0.000 0.906 88 P HA 0.328 nan 4.420 nan 0.000 0.269 88 P C -0.496 176.800 177.300 -0.006 0.000 1.209 88 P CA -0.506 62.608 63.100 0.023 0.000 0.776 88 P CB 0.673 32.355 31.700 -0.031 0.000 0.876 89 N N 0.783 119.460 118.700 -0.040 0.000 2.478 89 N HA 0.128 4.868 4.740 0.000 0.000 0.275 89 N C 1.108 176.554 175.510 -0.107 0.000 1.221 89 N CA -0.570 52.450 53.050 -0.050 0.000 0.979 89 N CB 0.831 39.299 38.487 -0.031 0.000 1.202 89 N HN 0.326 nan 8.380 nan 0.000 0.564 90 I N 1.293 121.800 120.570 -0.104 0.000 2.264 90 I HA -0.240 3.930 4.170 0.000 0.000 0.248 90 I C 2.173 178.207 176.117 -0.138 0.000 1.111 90 I CA 1.643 62.855 61.300 -0.146 0.000 1.382 90 I CB 0.033 37.953 38.000 -0.134 0.000 1.060 90 I HN 0.507 nan 8.210 nan 0.000 0.418 91 K N 0.194 120.539 120.400 -0.093 0.000 2.147 91 K HA -0.198 4.122 4.320 0.000 0.000 0.205 91 K C 1.502 178.052 176.600 -0.083 0.000 1.049 91 K CA 1.714 57.958 56.287 -0.072 0.000 0.936 91 K CB -0.106 32.369 32.500 -0.043 0.000 0.722 91 K HN 0.433 nan 8.250 nan 0.000 0.446 92 D N -0.244 120.097 120.400 -0.099 0.000 2.224 92 D HA -0.094 4.546 4.640 0.000 0.000 0.205 92 D C 1.783 177.988 176.300 -0.159 0.000 0.965 92 D CA 0.742 54.681 54.000 -0.103 0.000 0.852 92 D CB 0.220 40.968 40.800 -0.088 0.000 0.947 92 D HN 0.044 nan 8.370 nan 0.000 0.494 93 V N 0.513 120.279 119.914 -0.246 0.000 2.374 93 V HA 0.042 4.162 4.120 0.000 0.000 0.241 93 V C 1.300 177.269 176.094 -0.208 0.000 1.034 93 V CA 0.699 62.787 62.300 -0.354 0.000 1.037 93 V CB 0.193 31.634 31.823 -0.636 0.000 0.682 93 V HN 0.030 nan 8.190 nan 0.000 0.463 94 L N 0.750 121.869 121.223 -0.174 0.000 2.332 94 L HA 0.621 4.961 4.340 0.000 0.000 0.269 94 L C -0.121 176.699 176.870 -0.083 0.000 1.016 94 L CA -0.641 54.125 54.840 -0.124 0.000 0.809 94 L CB 1.564 43.532 42.059 -0.151 0.000 1.280 94 L HN 0.322 nan 8.230 nan 0.000 0.447 95 R N -0.120 120.345 120.500 -0.059 0.000 2.725 95 R HA 0.469 4.809 4.340 0.000 0.000 0.277 95 R C -1.190 175.092 176.300 -0.030 0.000 0.987 95 R CA -0.893 55.185 56.100 -0.037 0.000 0.901 95 R CB 1.632 31.917 30.300 -0.025 0.000 1.207 95 R HN 0.503 nan 8.270 nan 0.000 0.463 96 E N 0.501 120.690 120.200 -0.017 0.000 2.442 96 E HA 0.151 4.501 4.350 0.000 0.000 0.262 96 E C 0.622 177.216 176.600 -0.009 0.000 1.004 96 E CA 1.447 57.841 56.400 -0.010 0.000 0.928 96 E CB 0.569 30.272 29.700 0.005 0.000 0.937 96 E HN 0.920 nan 8.360 nan 0.000 0.446 97 G N 2.335 111.128 108.800 -0.012 0.000 2.258 97 G HA2 -0.337 3.623 3.960 0.000 0.000 0.233 97 G HA3 -0.337 3.623 3.960 0.000 0.000 0.233 97 G C 0.313 175.209 174.900 -0.006 0.000 1.006 97 G CA 0.386 45.482 45.100 -0.007 0.000 0.620 97 G HN 0.633 nan 8.290 nan 0.000 0.511 98 Q N 1.238 121.032 119.800 -0.011 0.000 2.373 98 Q HA 0.583 4.923 4.340 0.000 0.000 0.255 98 Q C -0.284 175.711 176.000 -0.008 0.000 0.980 98 Q CA 0.042 55.845 55.803 -0.001 0.000 0.882 98 Q CB 0.670 29.410 28.738 0.003 0.000 1.249 98 Q HN 0.512 nan 8.270 nan 0.000 0.438 99 E N 1.356 121.568 120.200 0.019 0.000 2.214 99 E HA 0.470 4.821 4.350 0.000 0.000 0.274 99 E C -1.000 175.623 176.600 0.038 0.000 0.977 99 E CA -0.890 55.523 56.400 0.020 0.000 0.827 99 E CB 2.055 31.779 29.700 0.041 0.000 1.130 99 E HN 0.560 nan 8.360 nan 0.000 0.394 100 V N -0.198 119.699 119.914 -0.027 0.000 2.876 100 V HA 0.564 4.684 4.120 0.000 0.000 0.312 100 V C -0.473 175.618 176.094 -0.005 0.000 1.085 100 V CA -1.016 61.218 62.300 -0.111 0.000 0.945 100 V CB 1.492 33.038 31.823 -0.462 0.000 1.017 100 V HN 0.558 nan 8.190 nan 0.000 0.428 101 I N 4.267 124.888 120.570 0.084 0.000 2.325 101 I HA 0.618 4.788 4.170 0.000 0.000 0.291 101 I C -0.054 176.073 176.117 0.016 0.000 1.019 101 I CA -0.598 60.748 61.300 0.078 0.000 1.302 101 I CB 1.519 39.587 38.000 0.114 0.000 1.401 101 I HN 0.760 nan 8.210 nan 0.000 0.485 102 V N 3.604 123.534 119.914 0.026 0.000 2.962 102 V HA 0.680 4.800 4.120 0.000 0.000 0.313 102 V C -0.805 175.331 176.094 0.070 0.000 1.099 102 V CA -0.700 61.596 62.300 -0.008 0.000 0.971 102 V CB 1.763 33.534 31.823 -0.087 0.000 1.028 102 V HN 0.853 nan 8.190 nan 0.000 0.430 103 Q N 2.315 122.137 119.800 0.036 0.000 2.399 103 Q HA 0.743 5.083 4.340 0.000 0.000 0.276 103 Q C -1.168 174.836 176.000 0.006 0.000 1.098 103 Q CA -1.011 54.841 55.803 0.082 0.000 0.827 103 Q CB 2.732 31.506 28.738 0.061 0.000 1.386 103 Q HN 0.767 nan 8.270 nan 0.000 0.443 104 I N 2.472 123.060 120.570 0.031 0.000 2.396 104 I HA 0.024 4.195 4.170 0.000 0.000 0.289 104 I C 0.056 176.181 176.117 0.014 0.000 1.056 104 I CA -0.123 61.156 61.300 -0.035 0.000 1.365 104 I CB 0.744 38.729 38.000 -0.026 0.000 1.407 104 I HN 0.732 nan 8.210 nan 0.000 0.509 105 D N 4.966 125.372 120.400 0.009 0.000 2.277 105 D HA 0.094 4.734 4.640 0.000 0.000 0.209 105 D C 0.221 176.540 176.300 0.031 0.000 0.970 105 D CA 1.203 55.221 54.000 0.030 0.000 0.874 105 D CB 0.427 41.251 40.800 0.040 0.000 0.982 105 D HN 0.414 nan 8.370 nan 0.000 0.504 106 K N 1.187 121.603 120.400 0.027 0.000 2.507 106 K HA 0.218 4.538 4.320 0.000 0.000 0.251 106 K C -0.376 176.243 176.600 0.031 0.000 0.943 106 K CA -0.664 55.641 56.287 0.030 0.000 0.794 106 K CB 2.767 35.286 32.500 0.032 0.000 1.188 106 K HN -0.147 nan 8.250 nan 0.000 0.428 107 E N 1.902 122.124 120.200 0.037 0.000 2.409 107 E HA 0.002 4.352 4.350 0.000 0.000 0.257 107 E C -0.241 176.389 176.600 0.050 0.000 1.150 107 E CA 0.120 56.548 56.400 0.047 0.000 0.942 107 E CB 0.575 30.305 29.700 0.050 0.000 0.979 107 E HN 0.440 nan 8.360 nan 0.000 0.447 108 E N 1.520 121.759 120.200 0.065 0.000 2.529 108 E HA -0.044 4.306 4.350 0.000 0.000 0.259 108 E C 0.331 176.955 176.600 0.039 0.000 0.966 108 E CA 0.655 57.091 56.400 0.060 0.000 0.937 108 E CB 0.335 30.076 29.700 0.067 0.000 0.923 108 E HN 0.297 nan 8.360 nan 0.000 0.468 109 R N 1.604 122.121 120.500 0.028 0.000 2.594 109 R HA 0.461 4.801 4.340 0.000 0.000 0.265 109 R C 0.308 176.613 176.300 0.008 0.000 1.070 109 R CA -0.243 55.867 56.100 0.017 0.000 0.909 109 R CB 0.779 31.087 30.300 0.015 0.000 1.243 109 R HN 0.647 nan 8.270 nan 0.000 0.455 110 G N 3.260 112.062 108.800 0.004 0.000 2.651 110 G HA2 -0.479 3.481 3.960 0.000 0.000 0.315 110 G HA3 -0.479 3.481 3.960 0.000 0.000 0.315 110 G C 0.302 175.201 174.900 -0.002 0.000 1.258 110 G CA 0.855 45.954 45.100 -0.002 0.000 1.002 110 G HN 0.956 nan 8.290 nan 0.000 0.551 111 N N 1.117 119.813 118.700 -0.008 0.000 2.235 111 N HA 0.135 4.875 4.740 0.000 0.000 0.209 111 N C 0.288 175.796 175.510 -0.004 0.000 1.122 111 N CA 0.483 53.527 53.050 -0.010 0.000 0.845 111 N CB 0.328 38.805 38.487 -0.017 0.000 1.004 111 N HN 0.705 nan 8.380 nan 0.000 0.499 112 K N 0.410 120.811 120.400 0.002 0.000 2.156 112 K HA 0.465 4.785 4.320 0.000 0.000 0.271 112 K C 0.640 177.271 176.600 0.051 0.000 0.995 112 K CA -0.741 55.551 56.287 0.009 0.000 0.890 112 K CB 1.529 34.016 32.500 -0.021 0.000 1.073 112 K HN 0.130 nan 8.250 nan 0.000 0.454 113 G N 1.021 109.883 108.800 0.103 0.000 2.667 113 G HA2 0.302 4.262 3.960 0.000 0.000 0.250 113 G HA3 0.302 4.262 3.960 0.000 0.000 0.250 113 G C -0.316 174.674 174.900 0.149 0.000 1.212 113 G CA -0.579 44.622 45.100 0.168 0.000 0.874 113 G HN 0.690 nan 8.290 nan 0.000 0.561 114 A N -0.237 122.685 122.820 0.170 0.000 2.498 114 A HA 0.528 4.848 4.320 0.000 0.000 0.239 114 A C 0.922 178.557 177.584 0.084 0.000 1.068 114 A CA 0.472 52.561 52.037 0.088 0.000 0.766 114 A CB -0.033 18.971 19.000 0.007 0.000 1.003 114 A HN 1.835 nan 8.150 nan 0.000 0.497 115 A N 2.994 125.854 122.820 0.068 0.000 2.354 115 A HA 0.561 4.881 4.320 0.000 0.000 0.281 115 A C 0.037 177.629 177.584 0.013 0.000 1.174 115 A CA -0.228 51.870 52.037 0.101 0.000 0.828 115 A CB -0.254 18.808 19.000 0.102 0.000 1.099 115 A HN 0.791 nan 8.150 nan 0.000 0.516 116 L N 1.593 122.802 121.223 -0.022 0.000 2.334 116 L HA 0.770 5.110 4.340 0.000 0.000 0.270 116 L C 0.559 177.389 176.870 -0.065 0.000 1.018 116 L CA -0.537 54.243 54.840 -0.100 0.000 0.811 116 L CB 2.127 44.077 42.059 -0.182 0.000 1.271 116 L HN 0.691 nan 8.230 nan 0.000 0.443 117 T N -1.759 112.759 114.554 -0.060 0.000 2.900 117 T HA 0.303 4.653 4.350 0.000 0.000 0.303 117 T C 0.457 175.097 174.700 -0.100 0.000 1.142 117 T CA -0.052 62.024 62.100 -0.040 0.000 1.007 117 T CB 1.590 70.507 68.868 0.082 0.000 1.156 117 T HN 0.787 nan 8.240 nan 0.000 0.490 118 T N 0.627 115.047 114.554 -0.223 0.000 3.107 118 T HA 0.297 4.647 4.350 0.000 0.000 0.249 118 T C 0.223 174.767 174.700 -0.260 0.000 1.096 118 T CA 0.005 61.952 62.100 -0.255 0.000 1.012 118 T CB -0.486 68.189 68.868 -0.323 0.000 0.977 118 T HN 0.385 nan 8.240 nan 0.000 0.527 119 F N 3.049 123.027 119.950 0.046 0.000 2.515 119 F HA 0.418 4.945 4.527 0.000 0.000 0.353 119 F C 0.362 176.179 175.800 0.028 0.000 1.213 119 F CA -2.215 55.808 58.000 0.039 0.000 1.194 119 F CB -0.181 38.834 39.000 0.025 0.000 1.488 119 F HN 0.068 nan 8.300 nan 0.000 0.619 120 I N 1.713 122.374 120.570 0.151 0.000 2.474 120 I HA 0.068 4.238 4.170 0.000 0.000 0.287 120 I C 0.571 176.741 176.117 0.088 0.000 1.048 120 I CA -0.294 61.061 61.300 0.092 0.000 1.383 120 I CB 0.844 38.878 38.000 0.057 0.000 1.412 120 I HN 0.301 nan 8.210 nan 0.000 0.531 121 S N 7.750 123.489 115.700 0.065 0.000 2.448 121 S HA 0.478 4.948 4.470 0.000 0.000 0.279 121 S C -0.045 174.575 174.600 0.033 0.000 1.195 121 S CA -0.487 57.742 58.200 0.048 0.000 1.051 121 S CB 0.134 63.358 63.200 0.040 0.000 0.948 121 S HN 0.317 nan 8.310 nan 0.000 0.493 122 L N 2.874 124.115 121.223 0.030 0.000 2.372 122 L HA 0.560 4.900 4.340 0.000 0.000 0.274 122 L C 0.417 177.296 176.870 0.014 0.000 0.988 122 L CA -0.936 53.916 54.840 0.019 0.000 0.833 122 L CB 1.438 43.509 42.059 0.020 0.000 1.236 122 L HN 0.651 nan 8.230 nan 0.000 0.410 123 A N 2.021 124.847 122.820 0.010 0.000 2.531 123 A HA 0.437 4.757 4.320 0.000 0.000 0.236 123 A C 1.320 178.907 177.584 0.006 0.000 1.062 123 A CA 0.936 52.977 52.037 0.007 0.000 0.760 123 A CB -0.040 18.963 19.000 0.005 0.000 0.995 123 A HN 1.246 nan 8.150 nan 0.000 0.501 124 G N 0.573 109.375 108.800 0.004 0.000 2.179 124 G HA2 -0.118 3.842 3.960 0.000 0.000 0.260 124 G HA3 -0.118 3.842 3.960 0.000 0.000 0.260 124 G C 0.373 175.275 174.900 0.003 0.000 0.977 124 G CA 0.653 45.755 45.100 0.003 0.000 0.641 124 G HN 1.485 nan 8.290 nan 0.000 0.533 125 S N 0.000 115.703 115.700 0.005 0.000 2.498 125 S HA 0.000 4.470 4.470 0.000 0.000 0.327 125 S CA 0.000 58.204 58.200 0.006 0.000 1.107 125 S CB 0.000 63.205 63.200 0.008 0.000 0.593 125 S HN 0.000 nan 8.310 nan 0.000 0.517