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 1sn8_1_B DATA FIRST_RESID 39 DATA SEQUENCE ANIYKGKITR IEPSLEAAFV DYGAERHGFL PLKEIAREYF PAXXXXXXXP 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 0.000 177.540 177.584 -0.074 0.000 1.274 39 A CA 0.000 52.004 52.037 -0.055 0.000 0.836 39 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 40 N N 0.349 118.985 118.700 -0.107 0.000 2.711 40 N HA 0.541 5.281 4.740 0.000 0.000 0.263 40 N C -1.322 174.116 175.510 -0.120 0.000 1.667 40 N CA 0.077 53.100 53.050 -0.044 0.000 0.785 40 N CB 0.457 38.985 38.487 0.068 0.000 1.231 40 N HN 0.523 nan 8.380 nan 0.000 0.503 41 I N 1.210 121.500 120.570 -0.467 0.000 2.753 41 I HA 0.470 4.640 4.170 0.000 0.000 0.291 41 I C -2.006 173.758 176.117 -0.587 0.000 1.425 41 I CA -0.459 60.667 61.300 -0.290 0.000 1.039 41 I CB 1.178 39.089 38.000 -0.148 0.000 1.349 41 I HN 0.109 nan 8.210 nan 0.000 0.430 42 Y N 4.744 125.058 120.300 0.023 0.000 2.571 42 Y HA 0.476 5.026 4.550 0.000 0.000 0.341 42 Y C -0.719 175.206 175.900 0.043 0.000 1.076 42 Y CA -0.952 57.185 58.100 0.061 0.000 1.029 42 Y CB 1.652 40.193 38.460 0.134 0.000 1.308 42 Y HN 0.331 nan 8.280 nan 0.000 0.461 43 K N 1.278 121.806 120.400 0.214 0.000 2.234 43 K HA 0.690 5.010 4.320 0.000 0.000 0.277 43 K C -0.373 176.317 176.600 0.149 0.000 1.038 43 K CA -0.338 56.031 56.287 0.136 0.000 0.888 43 K CB 0.702 33.257 32.500 0.091 0.000 1.091 43 K HN 0.946 nan 8.250 nan 0.000 0.467 44 G N 3.161 112.019 108.800 0.096 0.000 2.448 44 G HA2 0.320 4.280 3.960 0.000 0.000 0.324 44 G HA3 0.320 4.280 3.960 0.000 0.000 0.324 44 G C -1.493 173.412 174.900 0.008 0.000 1.203 44 G CA -0.599 44.545 45.100 0.073 0.000 0.954 44 G HN 0.539 nan 8.290 nan 0.000 0.480 45 K N 1.477 121.867 120.400 -0.017 0.000 2.206 45 K HA 0.425 4.745 4.320 0.000 0.000 0.264 45 K C -0.147 176.412 176.600 -0.069 0.000 0.967 45 K CA -0.869 55.394 56.287 -0.040 0.000 0.844 45 K CB 1.066 33.544 32.500 -0.037 0.000 1.099 45 K HN 0.193 nan 8.250 nan 0.000 0.441 46 I N 4.790 125.322 120.570 -0.062 0.000 2.517 46 I HA -0.037 4.133 4.170 0.000 0.000 0.285 46 I C 1.569 177.664 176.117 -0.035 0.000 1.106 46 I CA 0.399 61.665 61.300 -0.058 0.000 1.402 46 I CB 0.473 38.435 38.000 -0.063 0.000 1.399 46 I HN 0.850 nan 8.210 nan 0.000 0.535 47 T N 3.905 118.447 114.554 -0.021 0.000 3.033 47 T HA 0.148 4.498 4.350 0.000 0.000 0.248 47 T C 0.878 175.626 174.700 0.081 0.000 1.040 47 T CA -0.039 62.070 62.100 0.014 0.000 1.133 47 T CB 0.558 69.413 68.868 -0.022 0.000 0.895 47 T HN 0.578 nan 8.240 nan 0.000 0.465 48 R N -0.271 120.313 120.500 0.140 0.000 2.604 48 R HA 0.648 4.988 4.340 0.000 0.000 0.270 48 R C -2.189 174.223 176.300 0.187 0.000 1.052 48 R CA -0.842 55.356 56.100 0.163 0.000 0.902 48 R CB 1.582 31.994 30.300 0.187 0.000 1.233 48 R HN 0.254 nan 8.270 nan 0.000 0.455 49 I N 3.020 123.664 120.570 0.123 0.000 2.389 49 I HA 0.311 4.481 4.170 0.000 0.000 0.288 49 I C -0.520 175.660 176.117 0.106 0.000 0.999 49 I CA -0.736 60.610 61.300 0.077 0.000 1.129 49 I CB 2.027 40.034 38.000 0.012 0.000 1.288 49 I HN 0.430 nan 8.210 nan 0.000 0.444 50 E N 7.845 128.120 120.200 0.125 0.000 2.183 50 E HA 0.259 4.609 4.350 0.000 0.000 0.250 50 E C -2.009 174.638 176.600 0.079 0.000 0.901 50 E CA -1.796 54.690 56.400 0.144 0.000 0.741 50 E CB 1.614 31.485 29.700 0.283 0.000 1.182 50 E HN 0.297 nan 8.360 nan 0.000 0.425 51 P HA -0.198 nan 4.420 nan 0.000 0.216 51 P C 1.502 178.828 177.300 0.043 0.000 1.150 51 P CA 1.363 64.480 63.100 0.029 0.000 0.843 51 P CB 0.306 32.020 31.700 0.022 0.000 0.787 52 S N -1.374 114.362 115.700 0.061 0.000 2.474 52 S HA -0.055 4.415 4.470 0.000 0.000 0.235 52 S C 1.574 176.222 174.600 0.081 0.000 0.997 52 S CA 0.915 59.153 58.200 0.063 0.000 0.949 52 S CB -1.215 62.022 63.200 0.063 0.000 0.766 52 S HN 0.116 nan 8.310 nan 0.000 0.517 53 L N 0.343 121.630 121.223 0.107 0.000 2.693 53 L HA 0.329 4.669 4.340 0.000 0.000 0.235 53 L C 0.239 177.160 176.870 0.085 0.000 1.127 53 L CA -0.092 54.834 54.840 0.142 0.000 0.914 53 L CB -0.292 41.925 42.059 0.264 0.000 1.193 53 L HN 0.132 nan 8.230 nan 0.000 0.502 54 E N 1.082 121.301 120.200 0.031 0.000 2.228 54 E HA -0.215 4.135 4.350 0.000 0.000 0.213 54 E C -0.096 176.436 176.600 -0.113 0.000 1.282 54 E CA 0.752 57.138 56.400 -0.024 0.000 0.707 54 E CB -0.810 28.888 29.700 -0.003 0.000 1.150 54 E HN 0.508 nan 8.360 nan 0.000 0.362 55 A N -0.656 122.065 122.820 -0.165 0.000 2.609 55 A HA 0.868 5.188 4.320 0.000 0.000 0.291 55 A C -1.129 176.241 177.584 -0.357 0.000 1.096 55 A CA 0.002 51.791 52.037 -0.413 0.000 0.684 55 A CB 1.942 20.479 19.000 -0.771 0.000 1.282 55 A HN 0.444 nan 8.150 nan 0.000 0.412 56 A N 0.091 122.615 122.820 -0.494 0.000 2.380 56 A HA 0.874 5.194 4.320 0.000 0.000 0.315 56 A C -1.212 176.071 177.584 -0.500 0.000 1.101 56 A CA -0.451 51.396 52.037 -0.316 0.000 0.771 56 A CB 0.660 19.531 19.000 -0.215 0.000 1.287 56 A HN 0.814 nan 8.150 nan 0.000 0.436 57 F N 0.456 120.397 119.950 -0.014 0.000 2.399 57 F HA 0.578 5.105 4.527 -0.000 0.000 0.334 57 F C 0.102 175.888 175.800 -0.023 0.000 1.097 57 F CA -0.280 57.757 58.000 0.062 0.000 1.076 57 F CB 2.176 41.283 39.000 0.177 0.000 1.162 57 F HN 0.244 nan 8.300 nan 0.000 0.495 58 V N 1.758 121.747 119.914 0.125 0.000 2.525 58 V HA 0.216 4.336 4.120 0.000 0.000 0.299 58 V C -1.017 175.047 176.094 -0.051 0.000 1.034 58 V CA -0.925 61.370 62.300 -0.007 0.000 0.863 58 V CB 1.745 33.562 31.823 -0.010 0.000 0.999 58 V HN 0.598 nan 8.190 nan 0.000 0.423 59 D N 3.759 123.993 120.400 -0.278 0.000 2.365 59 D HA 0.193 4.833 4.640 0.000 0.000 0.237 59 D C 0.152 176.417 176.300 -0.059 0.000 1.190 59 D CA -0.235 53.594 54.000 -0.286 0.000 0.867 59 D CB 0.810 41.385 40.800 -0.375 0.000 1.050 59 D HN 0.662 nan 8.370 nan 0.000 0.491 60 Y N 2.082 122.322 120.300 -0.099 0.000 2.636 60 Y HA 0.509 5.059 4.550 0.000 0.000 0.260 60 Y C 1.244 177.120 175.900 -0.039 0.000 1.177 60 Y CA -0.280 57.773 58.100 -0.078 0.000 1.209 60 Y CB 0.420 38.777 38.460 -0.173 0.000 1.166 60 Y HN 0.374 nan 8.280 nan 0.000 0.531 61 G N -0.022 108.566 108.800 -0.353 0.000 2.231 61 G HA2 -0.061 3.899 3.960 0.000 0.000 0.206 61 G HA3 -0.061 3.899 3.960 0.000 0.000 0.206 61 G C 0.364 175.071 174.900 -0.321 0.000 0.996 61 G CA -0.329 44.633 45.100 -0.229 0.000 0.645 61 G HN 0.866 nan 8.290 nan 0.000 0.498 62 A N 0.234 122.668 122.820 -0.645 0.000 2.286 62 A HA 0.790 5.110 4.320 0.000 0.000 0.286 62 A C 1.025 178.482 177.584 -0.211 0.000 1.097 62 A CA 0.748 52.535 52.037 -0.416 0.000 0.821 62 A CB 0.684 19.370 19.000 -0.524 0.000 1.076 62 A HN 0.263 nan 8.150 nan 0.000 0.490 63 E N 0.243 120.381 120.200 -0.104 0.000 2.047 63 E HA -0.100 4.250 4.350 0.000 0.000 0.191 63 E C 0.220 176.797 176.600 -0.038 0.000 0.987 63 E CA 0.733 57.102 56.400 -0.051 0.000 0.799 63 E CB 0.016 29.686 29.700 -0.049 0.000 0.752 63 E HN 0.553 nan 8.360 nan 0.000 0.449 64 R N 1.272 121.756 120.500 -0.026 0.000 2.351 64 R HA 0.112 4.453 4.340 0.000 0.000 0.318 64 R C -0.380 176.017 176.300 0.161 0.000 1.055 64 R CA -0.069 56.042 56.100 0.019 0.000 0.968 64 R CB 0.285 30.614 30.300 0.048 0.000 0.974 64 R HN 0.302 nan 8.270 nan 0.000 0.439 65 H N 0.595 119.718 119.070 0.088 0.000 2.871 65 H HA 0.010 4.566 4.556 0.000 0.000 0.355 65 H C 1.039 176.578 175.328 0.352 0.000 1.092 65 H CA -0.269 55.901 56.048 0.205 0.000 1.420 65 H CB 0.734 30.639 29.762 0.239 0.000 1.400 65 H HN 0.689 nan 8.280 nan 0.000 0.604 66 G N 1.432 110.546 108.800 0.524 0.000 2.537 66 G HA2 0.263 4.223 3.960 0.000 0.000 0.273 66 G HA3 0.263 4.223 3.960 0.000 0.000 0.273 66 G C -1.254 173.790 174.900 0.241 0.000 1.189 66 G CA -0.472 44.836 45.100 0.347 0.000 0.881 66 G HN 0.461 nan 8.290 nan 0.000 0.535 67 F N 1.274 121.183 119.950 -0.068 0.000 2.402 67 F HA 0.582 5.109 4.527 0.000 0.000 0.355 67 F C -0.753 174.898 175.800 -0.248 0.000 1.123 67 F CA -1.408 56.423 58.000 -0.281 0.000 1.021 67 F CB 1.793 40.680 39.000 -0.189 0.000 1.160 67 F HN 0.258 nan 8.300 nan 0.000 0.451 68 L N 9.907 130.659 121.223 -0.785 0.000 2.366 68 L HA 0.614 4.954 4.340 0.000 0.000 0.266 68 L C -2.622 173.807 176.870 -0.736 0.000 1.010 68 L CA -2.375 52.113 54.840 -0.587 0.000 0.879 68 L CB 0.711 42.534 42.059 -0.394 0.000 1.228 68 L HN 0.320 nan 8.230 nan 0.000 0.439 69 P HA 0.088 nan 4.420 nan 0.000 0.276 69 P C 0.793 177.950 177.300 -0.238 0.000 1.244 69 P CA -0.536 62.269 63.100 -0.491 0.000 0.801 69 P CB 1.015 32.553 31.700 -0.270 0.000 1.006 70 L N 2.865 123.995 121.223 -0.156 0.000 2.081 70 L HA -0.222 4.118 4.340 0.000 0.000 0.212 70 L C 2.179 179.093 176.870 0.073 0.000 1.080 70 L CA 2.126 56.936 54.840 -0.049 0.000 0.754 70 L CB -1.276 40.771 42.059 -0.020 0.000 0.893 70 L HN 0.422 nan 8.230 nan 0.000 0.433 71 K N -1.610 118.833 120.400 0.072 0.000 2.360 71 K HA -0.112 4.208 4.320 0.000 0.000 0.201 71 K C 1.031 177.782 176.600 0.251 0.000 1.046 71 K CA 1.349 57.719 56.287 0.140 0.000 0.945 71 K CB -0.289 32.264 32.500 0.088 0.000 0.750 71 K HN 0.303 nan 8.250 nan 0.000 0.464 72 E N 0.876 121.174 120.200 0.163 0.000 2.465 72 E HA 0.199 4.549 4.350 0.000 0.000 0.195 72 E C -0.119 176.419 176.600 -0.103 0.000 1.028 72 E CA 0.005 56.520 56.400 0.192 0.000 0.899 72 E CB 0.274 30.002 29.700 0.045 0.000 1.032 72 E HN 0.404 nan 8.360 nan 0.000 0.468 73 I N 1.463 122.019 120.570 -0.023 0.000 2.321 73 I HA 0.274 4.444 4.170 0.000 0.000 0.291 73 I C 0.420 176.548 176.117 0.018 0.000 0.998 73 I CA -0.800 60.442 61.300 -0.098 0.000 1.227 73 I CB 1.417 39.422 38.000 0.008 0.000 1.368 73 I HN -0.129 nan 8.210 nan 0.000 0.466 74 A N 6.548 129.248 122.820 -0.200 0.000 2.386 74 A HA 0.230 4.550 4.320 0.000 0.000 0.248 74 A C 1.466 179.186 177.584 0.227 0.000 1.082 74 A CA -0.415 51.599 52.037 -0.039 0.000 0.789 74 A CB 0.291 19.208 19.000 -0.138 0.000 1.025 74 A HN 0.951 nan 8.150 nan 0.000 0.490 75 R N 0.260 120.790 120.500 0.051 0.000 2.237 75 R HA -0.117 4.223 4.340 0.000 0.000 0.219 75 R C 0.512 176.839 176.300 0.046 0.000 1.080 75 R CA 1.758 57.809 56.100 -0.081 0.000 0.995 75 R CB -0.286 29.885 30.300 -0.215 0.000 0.875 75 R HN 0.723 nan 8.270 nan 0.000 0.462 76 E N 0.586 120.752 120.200 -0.057 0.000 2.265 76 E HA -0.152 4.198 4.350 0.000 0.000 0.196 76 E C 0.653 177.076 176.600 -0.295 0.000 0.996 76 E CA 1.188 57.456 56.400 -0.221 0.000 0.832 76 E CB -0.179 29.282 29.700 -0.399 0.000 0.756 76 E HN 0.562 nan 8.360 nan 0.000 0.491 77 Y N -1.522 118.846 120.300 0.113 0.000 2.482 77 Y HA 0.169 4.719 4.550 0.000 0.000 0.270 77 Y C 0.315 176.283 175.900 0.113 0.000 1.152 77 Y CA -0.375 57.774 58.100 0.083 0.000 1.292 77 Y CB 0.082 38.556 38.460 0.023 0.000 1.070 77 Y HN -0.102 nan 8.280 nan 0.000 0.528 78 F N 2.917 122.912 119.950 0.075 0.000 2.410 78 F HA 0.289 4.816 4.527 0.000 0.000 0.334 78 F C -1.546 174.269 175.800 0.024 0.000 1.134 78 F CA -3.046 54.983 58.000 0.049 0.000 1.227 78 F CB 0.002 39.025 39.000 0.038 0.000 1.194 78 F HN -0.121 nan 8.300 nan 0.000 0.571 79 P HA 0.326 nan 4.420 nan 0.000 0.278 79 P C -0.940 176.412 177.300 0.086 0.000 1.238 79 P CA -0.426 62.715 63.100 0.069 0.000 0.794 79 P CB 1.005 32.716 31.700 0.018 0.000 0.955 89 N N 0.048 118.733 118.700 -0.024 0.000 2.485 89 N HA 0.241 4.981 4.740 0.000 0.000 0.280 89 N C 0.961 176.413 175.510 -0.096 0.000 1.205 89 N CA -0.590 52.437 53.050 -0.039 0.000 0.959 89 N CB 1.800 40.273 38.487 -0.022 0.000 1.206 89 N HN 0.450 nan 8.380 nan 0.000 0.545 90 I N 1.469 121.982 120.570 -0.095 0.000 2.335 90 I HA -0.256 3.914 4.170 0.000 0.000 0.251 90 I C 2.271 178.314 176.117 -0.125 0.000 1.129 90 I CA 1.627 62.846 61.300 -0.136 0.000 1.402 90 I CB -0.019 37.911 38.000 -0.115 0.000 1.069 90 I HN 0.581 nan 8.210 nan 0.000 0.424 91 K N 0.046 120.398 120.400 -0.081 0.000 2.148 91 K HA -0.182 4.138 4.320 0.000 0.000 0.204 91 K C 1.362 177.920 176.600 -0.071 0.000 1.050 91 K CA 1.725 57.976 56.287 -0.060 0.000 0.942 91 K CB -0.178 32.302 32.500 -0.032 0.000 0.724 91 K HN 0.338 nan 8.250 nan 0.000 0.446 92 D N 0.314 120.662 120.400 -0.086 0.000 2.277 92 D HA -0.072 4.568 4.640 0.000 0.000 0.208 92 D C 1.826 178.040 176.300 -0.144 0.000 0.962 92 D CA 0.671 54.616 54.000 -0.091 0.000 0.865 92 D CB 0.362 41.118 40.800 -0.074 0.000 0.939 92 D HN 0.091 nan 8.370 nan 0.000 0.510 93 V N 0.375 120.154 119.914 -0.225 0.000 2.436 93 V HA 0.070 4.190 4.120 0.000 0.000 0.240 93 V C 1.249 177.224 176.094 -0.199 0.000 1.040 93 V CA 0.633 62.733 62.300 -0.334 0.000 1.052 93 V CB 0.342 31.793 31.823 -0.620 0.000 0.707 93 V HN 0.034 nan 8.190 nan 0.000 0.469 94 L N 0.886 122.010 121.223 -0.166 0.000 2.313 94 L HA 0.634 4.974 4.340 0.000 0.000 0.268 94 L C -0.201 176.623 176.870 -0.076 0.000 1.010 94 L CA -0.650 54.120 54.840 -0.117 0.000 0.814 94 L CB 1.683 43.655 42.059 -0.144 0.000 1.304 94 L HN 0.327 nan 8.230 nan 0.000 0.441 95 R N -0.059 120.409 120.500 -0.052 0.000 2.740 95 R HA 0.450 4.790 4.340 0.000 0.000 0.273 95 R C -1.156 175.129 176.300 -0.025 0.000 0.998 95 R CA -0.916 55.164 56.100 -0.032 0.000 0.900 95 R CB 1.633 31.920 30.300 -0.022 0.000 1.223 95 R HN 0.491 nan 8.270 nan 0.000 0.466 96 E N 0.245 120.437 120.200 -0.014 0.000 2.481 96 E HA 0.091 4.441 4.350 0.000 0.000 0.263 96 E C 0.664 177.259 176.600 -0.009 0.000 0.992 96 E CA 1.775 58.170 56.400 -0.007 0.000 0.938 96 E CB 0.482 30.184 29.700 0.004 0.000 0.933 96 E HN 0.904 nan 8.360 nan 0.000 0.453 97 G N 2.508 111.301 108.800 -0.012 0.000 2.268 97 G HA2 -0.361 3.599 3.960 0.000 0.000 0.240 97 G HA3 -0.361 3.599 3.960 0.000 0.000 0.240 97 G C 0.376 175.272 174.900 -0.007 0.000 1.010 97 G CA 0.570 45.665 45.100 -0.008 0.000 0.618 97 G HN 0.622 nan 8.290 nan 0.000 0.516 98 Q N 1.165 120.959 119.800 -0.009 0.000 2.394 98 Q HA 0.547 4.887 4.340 0.000 0.000 0.248 98 Q C -0.278 175.718 176.000 -0.006 0.000 0.992 98 Q CA 0.109 55.912 55.803 0.001 0.000 0.888 98 Q CB 0.515 29.256 28.738 0.005 0.000 1.257 98 Q HN 0.523 nan 8.270 nan 0.000 0.462 99 E N 1.410 121.622 120.200 0.021 0.000 2.191 99 E HA 0.476 4.826 4.350 0.000 0.000 0.274 99 E C -1.117 175.509 176.600 0.042 0.000 0.948 99 E CA -0.885 55.528 56.400 0.021 0.000 0.802 99 E CB 2.111 31.834 29.700 0.039 0.000 1.137 99 E HN 0.552 nan 8.360 nan 0.000 0.397 100 V N -0.146 119.755 119.914 -0.022 0.000 2.962 100 V HA 0.584 4.704 4.120 0.000 0.000 0.313 100 V C -0.467 175.625 176.094 -0.003 0.000 1.099 100 V CA -1.009 61.234 62.300 -0.096 0.000 0.971 100 V CB 1.539 33.096 31.823 -0.444 0.000 1.028 100 V HN 0.564 nan 8.190 nan 0.000 0.430 101 I N 4.013 124.627 120.570 0.073 0.000 2.315 101 I HA 0.627 4.797 4.170 0.000 0.000 0.291 101 I C -0.092 176.029 176.117 0.006 0.000 1.006 101 I CA -0.635 60.707 61.300 0.070 0.000 1.265 101 I CB 1.519 39.582 38.000 0.105 0.000 1.387 101 I HN 0.752 nan 8.210 nan 0.000 0.475 102 V N 3.471 123.395 119.914 0.017 0.000 3.040 102 V HA 0.703 4.823 4.120 0.000 0.000 0.312 102 V C -0.791 175.343 176.094 0.068 0.000 1.115 102 V CA -0.699 61.589 62.300 -0.020 0.000 0.998 102 V CB 1.746 33.505 31.823 -0.107 0.000 1.042 102 V HN 0.855 nan 8.190 nan 0.000 0.433 103 Q N 1.894 121.712 119.800 0.030 0.000 2.458 103 Q HA 0.747 5.087 4.340 0.000 0.000 0.282 103 Q C -1.310 174.686 176.000 -0.008 0.000 1.106 103 Q CA -1.012 54.842 55.803 0.084 0.000 0.814 103 Q CB 2.788 31.566 28.738 0.066 0.000 1.425 103 Q HN 0.758 nan 8.270 nan 0.000 0.437 104 I N 2.268 122.849 120.570 0.018 0.000 2.352 104 I HA 0.071 4.241 4.170 0.000 0.000 0.290 104 I C -0.060 176.060 176.117 0.004 0.000 1.036 104 I CA -0.200 61.068 61.300 -0.053 0.000 1.336 104 I CB 0.983 38.959 38.000 -0.040 0.000 1.407 104 I HN 0.749 nan 8.210 nan 0.000 0.497 105 D N 4.911 125.311 120.400 -0.000 0.000 2.323 105 D HA 0.099 4.739 4.640 0.000 0.000 0.218 105 D C 0.168 176.483 176.300 0.026 0.000 0.973 105 D CA 1.158 55.173 54.000 0.024 0.000 0.890 105 D CB 0.489 41.310 40.800 0.035 0.000 1.011 105 D HN 0.402 nan 8.370 nan 0.000 0.499 106 K N 1.389 121.802 120.400 0.023 0.000 2.443 106 K HA 0.248 4.568 4.320 0.000 0.000 0.252 106 K C -0.217 176.398 176.600 0.025 0.000 0.933 106 K CA -0.683 55.620 56.287 0.026 0.000 0.792 106 K CB 2.703 35.221 32.500 0.028 0.000 1.185 106 K HN -0.135 nan 8.250 nan 0.000 0.425 107 E N 1.965 122.183 120.200 0.031 0.000 2.425 107 E HA -0.009 4.341 4.350 0.000 0.000 0.258 107 E C -0.169 176.456 176.600 0.043 0.000 1.151 107 E CA 0.166 56.590 56.400 0.040 0.000 0.958 107 E CB 0.547 30.274 29.700 0.044 0.000 0.968 107 E HN 0.429 nan 8.360 nan 0.000 0.451 108 E N 1.396 121.630 120.200 0.057 0.000 2.502 108 E HA -0.052 4.298 4.350 0.000 0.000 0.261 108 E C 0.360 176.981 176.600 0.034 0.000 0.974 108 E CA 0.691 57.123 56.400 0.054 0.000 0.936 108 E CB 0.380 30.117 29.700 0.062 0.000 0.926 108 E HN 0.303 nan 8.360 nan 0.000 0.459 109 R N 1.406 121.920 120.500 0.024 0.000 2.629 109 R HA 0.504 4.844 4.340 0.000 0.000 0.266 109 R C 0.326 176.628 176.300 0.004 0.000 1.051 109 R CA -0.297 55.811 56.100 0.013 0.000 0.895 109 R CB 0.747 31.053 30.300 0.010 0.000 1.246 109 R HN 0.661 nan 8.270 nan 0.000 0.459 110 G N 2.695 111.496 108.800 0.001 0.000 2.652 110 G HA2 -0.468 3.492 3.960 0.000 0.000 0.318 110 G HA3 -0.468 3.492 3.960 0.000 0.000 0.318 110 G C 0.256 175.153 174.900 -0.005 0.000 1.295 110 G CA 0.837 45.934 45.100 -0.005 0.000 0.999 110 G HN 0.985 nan 8.290 nan 0.000 0.548 111 N N 1.250 119.943 118.700 -0.011 0.000 2.295 111 N HA 0.131 4.871 4.740 0.000 0.000 0.221 111 N C 0.165 175.671 175.510 -0.007 0.000 1.129 111 N CA 0.424 53.466 53.050 -0.012 0.000 0.836 111 N CB 0.251 38.726 38.487 -0.020 0.000 1.040 111 N HN 0.708 nan 8.380 nan 0.000 0.494 112 K N 0.126 120.525 120.400 -0.001 0.000 2.138 112 K HA 0.456 4.776 4.320 0.000 0.000 0.263 112 K C 0.629 177.260 176.600 0.051 0.000 0.965 112 K CA -0.850 55.442 56.287 0.008 0.000 0.868 112 K CB 1.752 34.237 32.500 -0.025 0.000 1.083 112 K HN 0.150 nan 8.250 nan 0.000 0.443 113 G N 0.919 109.782 108.800 0.106 0.000 2.716 113 G HA2 0.263 4.223 3.960 0.000 0.000 0.251 113 G HA3 0.263 4.223 3.960 0.000 0.000 0.251 113 G C -0.241 174.742 174.900 0.138 0.000 1.224 113 G CA -0.502 44.697 45.100 0.165 0.000 0.891 113 G HN 0.675 nan 8.290 nan 0.000 0.561 114 A N -0.380 122.532 122.820 0.154 0.000 2.498 114 A HA 0.549 4.869 4.320 0.000 0.000 0.239 114 A C 0.884 178.507 177.584 0.066 0.000 1.068 114 A CA 0.439 52.518 52.037 0.070 0.000 0.766 114 A CB 0.023 19.015 19.000 -0.013 0.000 1.003 114 A HN 1.836 nan 8.150 nan 0.000 0.497 115 A N 2.808 125.663 122.820 0.058 0.000 2.354 115 A HA 0.565 4.885 4.320 0.000 0.000 0.281 115 A C 0.015 177.598 177.584 -0.002 0.000 1.174 115 A CA -0.220 51.875 52.037 0.097 0.000 0.828 115 A CB -0.218 18.846 19.000 0.106 0.000 1.099 115 A HN 0.790 nan 8.150 nan 0.000 0.516 116 L N 1.567 122.761 121.223 -0.049 0.000 2.334 116 L HA 0.753 5.094 4.340 0.000 0.000 0.270 116 L C 0.549 177.363 176.870 -0.094 0.000 1.018 116 L CA -0.530 54.233 54.840 -0.129 0.000 0.811 116 L CB 2.168 44.097 42.059 -0.216 0.000 1.271 116 L HN 0.712 nan 8.230 nan 0.000 0.443 117 T N -1.749 112.756 114.554 -0.081 0.000 2.900 117 T HA 0.292 4.642 4.350 0.000 0.000 0.303 117 T C 0.505 175.132 174.700 -0.123 0.000 1.142 117 T CA -0.063 62.000 62.100 -0.061 0.000 1.007 117 T CB 1.595 70.507 68.868 0.073 0.000 1.156 117 T HN 0.784 nan 8.240 nan 0.000 0.490 118 T N 0.621 115.020 114.554 -0.257 0.000 3.081 118 T HA 0.275 4.625 4.350 0.000 0.000 0.250 118 T C 0.321 174.860 174.700 -0.267 0.000 1.100 118 T CA 0.060 61.995 62.100 -0.275 0.000 1.038 118 T CB -0.481 68.183 68.868 -0.341 0.000 0.962 118 T HN 0.399 nan 8.240 nan 0.000 0.516 119 F N 3.085 123.059 119.950 0.039 0.000 2.566 119 F HA 0.395 4.923 4.527 0.000 0.000 0.349 119 F C 0.393 176.208 175.800 0.026 0.000 1.245 119 F CA -2.192 55.829 58.000 0.035 0.000 1.169 119 F CB -0.355 38.657 39.000 0.021 0.000 1.470 119 F HN 0.066 nan 8.300 nan 0.000 0.634 120 I N 1.589 122.245 120.570 0.143 0.000 2.529 120 I HA 0.027 4.197 4.170 0.000 0.000 0.284 120 I C 0.619 176.788 176.117 0.088 0.000 1.082 120 I CA -0.251 61.102 61.300 0.090 0.000 1.406 120 I CB 0.627 38.661 38.000 0.056 0.000 1.405 120 I HN 0.292 nan 8.210 nan 0.000 0.548 121 S N 7.827 123.566 115.700 0.066 0.000 2.455 121 S HA 0.471 4.941 4.470 0.000 0.000 0.278 121 S C -0.043 174.577 174.600 0.035 0.000 1.216 121 S CA -0.489 57.741 58.200 0.050 0.000 1.055 121 S CB 0.152 63.377 63.200 0.041 0.000 0.939 121 S HN 0.324 nan 8.310 nan 0.000 0.494 122 L N 2.783 124.025 121.223 0.031 0.000 2.376 122 L HA 0.557 4.897 4.340 0.000 0.000 0.275 122 L C 0.363 177.243 176.870 0.016 0.000 0.987 122 L CA -0.927 53.926 54.840 0.021 0.000 0.828 122 L CB 1.532 43.604 42.059 0.022 0.000 1.249 122 L HN 0.670 nan 8.230 nan 0.000 0.409 123 A N 2.046 124.873 122.820 0.011 0.000 2.540 123 A HA 0.443 4.763 4.320 0.000 0.000 0.239 123 A C 1.265 178.853 177.584 0.007 0.000 1.061 123 A CA 0.892 52.934 52.037 0.008 0.000 0.758 123 A CB -0.062 18.942 19.000 0.006 0.000 0.991 123 A HN 1.249 nan 8.150 nan 0.000 0.502 124 G N 0.644 109.447 108.800 0.006 0.000 2.143 124 G HA2 0.115 4.075 3.960 0.000 0.000 0.249 124 G HA3 0.115 4.075 3.960 0.000 0.000 0.249 124 G C 0.339 175.242 174.900 0.004 0.000 0.981 124 G CA 0.821 45.923 45.100 0.004 0.000 0.665 124 G HN 2.916 nan 8.290 nan 0.000 0.528 125 S N 0.000 115.704 115.700 0.006 0.000 2.498 125 S HA 0.000 4.470 4.470 0.000 0.000 0.327 125 S CA 0.000 58.205 58.200 0.008 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