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 1kc8_1_Y DATA FIRST_RESID 7 DATA SEQUENCE ERVVTIPLRD ARAEPNHKRA DKAMILIREH LAKHFSVDED AVRLDPSINE DATA SEQUENCE AAWARGRANT PSKIRVRAAR FEEEGEAIVE AE 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.724 176.600 0.206 0.000 1.382 7 E CA 0.000 56.545 56.400 0.242 0.000 0.976 7 E CB 0.000 29.796 29.700 0.160 0.000 0.812 8 R N 0.467 121.108 120.500 0.235 0.000 2.829 8 R HA 0.482 4.822 4.340 0.000 0.000 0.284 8 R C -2.019 174.387 176.300 0.176 0.000 1.006 8 R CA -0.870 55.332 56.100 0.170 0.000 0.844 8 R CB 0.683 31.059 30.300 0.127 0.000 1.309 8 R HN 0.184 nan 8.270 nan 0.000 0.494 9 V N 1.741 121.723 119.914 0.114 0.000 2.398 9 V HA 0.558 4.678 4.120 0.000 0.000 0.286 9 V C -0.551 175.594 176.094 0.086 0.000 1.026 9 V CA -0.542 61.812 62.300 0.091 0.000 0.868 9 V CB 1.563 33.418 31.823 0.053 0.000 0.982 9 V HN 0.504 nan 8.190 nan 0.000 0.443 10 V N 3.447 123.419 119.914 0.096 0.000 2.823 10 V HA 0.488 4.608 4.120 0.000 0.000 0.312 10 V C 0.064 176.163 176.094 0.007 0.000 1.072 10 V CA -0.566 61.777 62.300 0.072 0.000 0.937 10 V CB 2.584 34.508 31.823 0.168 0.000 1.013 10 V HN 0.842 nan 8.190 nan 0.000 0.430 11 T N 5.835 120.371 114.554 -0.030 0.000 2.753 11 T HA 0.496 4.846 4.350 0.000 0.000 0.297 11 T C -0.184 174.412 174.700 -0.172 0.000 0.981 11 T CA -0.186 61.871 62.100 -0.072 0.000 0.956 11 T CB 0.076 68.917 68.868 -0.045 0.000 0.936 11 T HN 0.322 nan 8.240 nan 0.000 0.463 12 I N 6.602 127.023 120.570 -0.248 0.000 2.325 12 I HA 0.315 4.485 4.170 0.000 0.000 0.291 12 I C -2.120 173.862 176.117 -0.226 0.000 1.019 12 I CA -3.519 57.515 61.300 -0.443 0.000 1.302 12 I CB 0.584 38.330 38.000 -0.423 0.000 1.401 12 I HN 0.291 nan 8.210 nan 0.000 0.485 13 P HA 0.318 nan 4.420 nan 0.000 0.286 13 P C -0.329 176.938 177.300 -0.054 0.000 1.269 13 P CA -0.359 62.700 63.100 -0.069 0.000 0.787 13 P CB 1.651 33.341 31.700 -0.017 0.000 0.920 14 L N 3.714 124.910 121.223 -0.045 0.000 3.141 14 L HA 0.309 4.649 4.340 0.000 0.000 0.267 14 L C 2.147 178.998 176.870 -0.030 0.000 1.281 14 L CA -0.331 54.486 54.840 -0.039 0.000 1.037 14 L CB -0.216 41.812 42.059 -0.053 0.000 1.407 14 L HN 0.340 nan 8.230 nan 0.000 0.566 15 R N -1.484 119.005 120.500 -0.018 0.000 2.148 15 R HA -0.069 4.271 4.340 0.000 0.000 0.223 15 R C 0.601 176.894 176.300 -0.012 0.000 1.088 15 R CA 1.108 57.199 56.100 -0.014 0.000 0.985 15 R CB -0.191 30.105 30.300 -0.006 0.000 0.880 15 R HN 0.159 nan 8.270 nan 0.000 0.451 16 D N 1.253 121.650 120.400 -0.005 0.000 2.378 16 D HA 0.027 4.667 4.640 0.000 0.000 0.227 16 D C 1.346 177.636 176.300 -0.016 0.000 1.012 16 D CA 0.983 54.981 54.000 -0.004 0.000 0.905 16 D CB 0.414 41.220 40.800 0.010 0.000 0.895 16 D HN 0.474 nan 8.370 nan 0.000 0.532 17 A N 0.288 123.091 122.820 -0.029 0.000 2.208 17 A HA -0.023 4.297 4.320 0.000 0.000 0.209 17 A C 1.960 179.515 177.584 -0.049 0.000 1.161 17 A CA 0.213 52.222 52.037 -0.046 0.000 0.782 17 A CB -0.111 18.850 19.000 -0.066 0.000 0.816 17 A HN 0.065 nan 8.150 nan 0.000 0.477 18 R N -0.527 119.952 120.500 -0.035 0.000 2.299 18 R HA 0.146 4.486 4.340 0.000 0.000 0.197 18 R C 2.019 178.305 176.300 -0.023 0.000 0.971 18 R CA 0.674 56.756 56.100 -0.030 0.000 1.030 18 R CB -0.151 30.136 30.300 -0.022 0.000 0.932 18 R HN 0.450 nan 8.270 nan 0.000 0.477 19 A N 1.102 123.909 122.820 -0.021 0.000 2.014 19 A HA -0.092 4.228 4.320 0.000 0.000 0.218 19 A C 0.904 178.477 177.584 -0.018 0.000 1.163 19 A CA 0.507 52.536 52.037 -0.015 0.000 0.652 19 A CB 0.006 18.999 19.000 -0.011 0.000 0.808 19 A HN 0.173 nan 8.150 nan 0.000 0.449 20 E N 1.036 121.216 120.200 -0.032 0.000 2.301 20 E HA 0.341 4.691 4.350 0.000 0.000 0.275 20 E C -2.470 174.102 176.600 -0.047 0.000 1.030 20 E CA -2.669 53.704 56.400 -0.045 0.000 0.852 20 E CB 0.605 30.263 29.700 -0.069 0.000 1.060 20 E HN 0.148 nan 8.360 nan 0.000 0.401 21 P HA -0.094 nan 4.420 nan 0.000 0.263 21 P C -0.111 177.172 177.300 -0.029 0.000 1.175 21 P CA 0.116 63.220 63.100 0.008 0.000 0.761 21 P CB 0.619 32.361 31.700 0.070 0.000 0.794 22 N N 2.276 121.000 118.700 0.041 0.000 2.091 22 N HA -0.205 4.535 4.740 0.000 0.000 0.193 22 N C 1.643 177.162 175.510 0.015 0.000 1.021 22 N CA 1.489 54.549 53.050 0.018 0.000 0.862 22 N CB -0.850 37.658 38.487 0.036 0.000 1.018 22 N HN 0.677 nan 8.380 nan 0.000 0.429 23 H N -0.005 119.039 119.070 -0.044 0.000 2.567 23 H HA 0.106 4.662 4.556 0.000 0.000 0.276 23 H C 0.112 175.401 175.328 -0.066 0.000 1.016 23 H CA 0.702 56.723 56.048 -0.044 0.000 1.186 23 H CB -0.091 29.659 29.762 -0.019 0.000 1.351 23 H HN 0.186 nan 8.280 nan 0.000 0.605 24 K N 0.688 120.833 120.400 -0.426 0.000 2.676 24 K HA 0.262 4.582 4.320 0.000 0.000 0.205 24 K C 1.445 177.873 176.600 -0.287 0.000 1.084 24 K CA -0.333 55.721 56.287 -0.389 0.000 1.057 24 K CB 0.964 33.182 32.500 -0.471 0.000 0.791 24 K HN 0.057 nan 8.250 nan 0.000 0.484 25 R N 1.002 121.348 120.500 -0.258 0.000 2.080 25 R HA -0.129 4.211 4.340 0.000 0.000 0.236 25 R C 2.297 178.413 176.300 -0.306 0.000 1.137 25 R CA 1.715 57.678 56.100 -0.230 0.000 0.943 25 R CB -0.489 29.698 30.300 -0.189 0.000 0.846 25 R HN 0.238 nan 8.270 nan 0.000 0.431 26 A N 2.097 124.612 122.820 -0.507 0.000 1.896 26 A HA -0.315 4.005 4.320 0.000 0.000 0.220 26 A C 1.622 178.912 177.584 -0.490 0.000 1.206 26 A CA 2.482 54.033 52.037 -0.809 0.000 0.647 26 A CB -0.864 17.026 19.000 -1.850 0.000 0.828 26 A HN 0.334 nan 8.150 nan 0.000 0.455 27 D N -0.705 119.495 120.400 -0.332 0.000 2.092 27 D HA -0.156 4.484 4.640 0.000 0.000 0.193 27 D C 1.902 178.174 176.300 -0.048 0.000 0.994 27 D CA 1.758 55.734 54.000 -0.038 0.000 0.828 27 D CB -0.299 40.504 40.800 0.005 0.000 0.963 27 D HN 0.405 nan 8.370 nan 0.000 0.450 28 K N 0.824 121.167 120.400 -0.095 0.000 2.103 28 K HA -0.015 4.305 4.320 0.000 0.000 0.207 28 K C 1.825 178.393 176.600 -0.054 0.000 1.048 28 K CA 1.372 57.621 56.287 -0.064 0.000 0.930 28 K CB -0.649 31.805 32.500 -0.077 0.000 0.716 28 K HN 0.102 nan 8.250 nan 0.000 0.444 29 A N 0.124 122.890 122.820 -0.091 0.000 1.877 29 A HA -0.177 4.143 4.320 0.000 0.000 0.216 29 A C 2.165 179.734 177.584 -0.026 0.000 1.186 29 A CA 2.011 54.005 52.037 -0.071 0.000 0.620 29 A CB -0.567 18.365 19.000 -0.114 0.000 0.822 29 A HN 0.371 nan 8.150 nan 0.000 0.443 30 M N -0.247 119.350 119.600 -0.004 0.000 2.267 30 M HA -0.049 4.431 4.480 0.000 0.000 0.263 30 M C 1.714 178.040 176.300 0.043 0.000 1.063 30 M CA 1.274 56.607 55.300 0.054 0.000 1.090 30 M CB -0.579 32.103 32.600 0.137 0.000 1.392 30 M HN 0.473 nan 8.290 nan 0.000 0.422 31 I N -1.580 119.007 120.570 0.029 0.000 2.400 31 I HA -0.251 3.919 4.170 0.000 0.000 0.248 31 I C 1.940 178.078 176.117 0.035 0.000 1.109 31 I CA 0.754 62.071 61.300 0.029 0.000 1.425 31 I CB -0.373 37.638 38.000 0.019 0.000 1.094 31 I HN 0.211 nan 8.210 nan 0.000 0.425 32 L N 0.643 121.883 121.223 0.029 0.000 2.042 32 L HA -0.232 4.108 4.340 0.000 0.000 0.210 32 L C 2.555 179.473 176.870 0.080 0.000 1.076 32 L CA 1.547 56.417 54.840 0.050 0.000 0.749 32 L CB -0.505 41.571 42.059 0.028 0.000 0.893 32 L HN 0.221 nan 8.230 nan 0.000 0.432 33 I N -0.331 120.268 120.570 0.047 0.000 2.208 33 I HA -0.339 3.831 4.170 0.000 0.000 0.245 33 I C 2.886 179.055 176.117 0.087 0.000 1.097 33 I CA 1.393 62.723 61.300 0.050 0.000 1.363 33 I CB -0.360 37.651 38.000 0.019 0.000 1.051 33 I HN 0.285 nan 8.210 nan 0.000 0.413 34 R N 1.241 121.778 120.500 0.062 0.000 2.092 34 R HA -0.174 4.166 4.340 0.000 0.000 0.231 34 R C 2.009 178.351 176.300 0.071 0.000 1.119 34 R CA 1.552 57.682 56.100 0.049 0.000 0.970 34 R CB -0.087 30.230 30.300 0.030 0.000 0.864 34 R HN 0.429 nan 8.270 nan 0.000 0.440 35 E N -0.751 119.500 120.200 0.085 0.000 2.152 35 E HA -0.204 4.146 4.350 0.000 0.000 0.192 35 E C 1.897 178.571 176.600 0.124 0.000 0.983 35 E CA 0.723 57.171 56.400 0.080 0.000 0.818 35 E CB -0.234 29.505 29.700 0.065 0.000 0.758 35 E HN 0.487 nan 8.360 nan 0.000 0.467 36 H N 1.415 120.543 119.070 0.097 0.000 2.299 36 H HA -0.054 4.502 4.556 0.000 0.000 0.302 36 H C 2.200 177.696 175.328 0.281 0.000 1.078 36 H CA 1.238 57.407 56.048 0.201 0.000 1.323 36 H CB 0.001 29.868 29.762 0.174 0.000 1.381 36 H HN 0.114 nan 8.280 nan 0.000 0.498 37 L N 0.288 121.712 121.223 0.336 0.000 2.083 37 L HA -0.153 4.187 4.340 0.000 0.000 0.209 37 L C 3.095 180.101 176.870 0.227 0.000 1.083 37 L CA 1.008 56.012 54.840 0.275 0.000 0.752 37 L CB -0.559 41.510 42.059 0.018 0.000 0.899 37 L HN 0.264 nan 8.230 nan 0.000 0.433 38 A N 0.208 123.096 122.820 0.113 0.000 1.933 38 A HA -0.239 4.081 4.320 0.000 0.000 0.218 38 A C 2.432 180.046 177.584 0.050 0.000 1.175 38 A CA 1.995 54.072 52.037 0.066 0.000 0.628 38 A CB -0.377 18.639 19.000 0.027 0.000 0.814 38 A HN 0.401 nan 8.150 nan 0.000 0.444 39 K N -1.374 119.021 120.400 -0.009 0.000 2.021 39 K HA -0.142 4.178 4.320 0.000 0.000 0.205 39 K C 1.795 178.279 176.600 -0.193 0.000 1.047 39 K CA 1.199 57.395 56.287 -0.151 0.000 0.943 39 K CB -0.383 31.934 32.500 -0.306 0.000 0.725 39 K HN 0.571 nan 8.250 nan 0.000 0.439 40 H N -1.141 117.906 119.070 -0.039 0.000 2.524 40 H HA -0.043 4.513 4.556 0.000 0.000 0.282 40 H C 0.513 175.747 175.328 -0.156 0.000 1.016 40 H CA 0.912 56.901 56.048 -0.099 0.000 1.270 40 H CB 0.213 29.896 29.762 -0.132 0.000 1.394 40 H HN 0.207 nan 8.280 nan 0.000 0.568 41 F N 0.139 120.114 119.950 0.041 0.000 2.698 41 F HA 0.184 4.711 4.527 0.000 0.000 0.304 41 F C 0.722 176.515 175.800 -0.011 0.000 1.108 41 F CA -0.324 57.690 58.000 0.022 0.000 1.263 41 F CB 0.402 39.414 39.000 0.022 0.000 1.013 41 F HN -0.281 nan 8.300 nan 0.000 0.532 42 S N 1.071 116.821 115.700 0.082 0.000 3.255 42 S HA -0.101 4.369 4.470 0.000 0.000 0.358 42 S C -0.237 174.391 174.600 0.046 0.000 0.915 42 S CA 0.229 58.447 58.200 0.030 0.000 1.335 42 S CB -1.211 61.990 63.200 0.003 0.000 0.938 42 S HN 0.137 nan 8.310 nan 0.000 0.550 43 V N 0.992 120.932 119.914 0.044 0.000 3.188 43 V HA 0.391 4.511 4.120 0.000 0.000 0.305 43 V C -0.332 175.764 176.094 0.004 0.000 1.232 43 V CA -1.224 61.088 62.300 0.020 0.000 1.043 43 V CB 2.322 34.156 31.823 0.018 0.000 1.068 43 V HN 0.400 nan 8.190 nan 0.000 0.439 44 D N 0.974 121.369 120.400 -0.010 0.000 2.350 44 D HA 0.258 4.898 4.640 0.000 0.000 0.249 44 D C 1.158 177.450 176.300 -0.014 0.000 1.119 44 D CA -0.033 53.961 54.000 -0.012 0.000 0.886 44 D CB 1.082 41.873 40.800 -0.014 0.000 1.195 44 D HN 0.621 nan 8.370 nan 0.000 0.437 45 E N 1.268 121.464 120.200 -0.008 0.000 2.331 45 E HA -0.181 4.169 4.350 0.000 0.000 0.199 45 E C 0.541 177.133 176.600 -0.013 0.000 1.008 45 E CA 0.718 57.114 56.400 -0.006 0.000 0.843 45 E CB 0.129 29.829 29.700 0.001 0.000 0.761 45 E HN 0.491 nan 8.360 nan 0.000 0.507 46 D N 0.910 121.300 120.400 -0.016 0.000 2.183 46 D HA -0.063 4.577 4.640 0.000 0.000 0.203 46 D C 1.719 178.001 176.300 -0.029 0.000 0.969 46 D CA 0.956 54.946 54.000 -0.018 0.000 0.842 46 D CB 0.093 40.884 40.800 -0.015 0.000 0.957 46 D HN 0.186 nan 8.370 nan 0.000 0.484 47 A N 0.753 123.550 122.820 -0.039 0.000 2.218 47 A HA 0.125 4.445 4.320 0.000 0.000 0.209 47 A C 1.009 178.541 177.584 -0.086 0.000 1.168 47 A CA -0.011 51.988 52.037 -0.063 0.000 0.804 47 A CB 0.215 19.174 19.000 -0.069 0.000 0.834 47 A HN -0.000 nan 8.150 nan 0.000 0.482 48 V N 1.311 121.184 119.914 -0.068 0.000 2.408 48 V HA 0.289 4.409 4.120 0.000 0.000 0.267 48 V C 0.394 176.447 176.094 -0.069 0.000 1.047 48 V CA -0.369 61.881 62.300 -0.084 0.000 0.937 48 V CB 0.607 32.394 31.823 -0.060 0.000 0.999 48 V HN 0.568 nan 8.190 nan 0.000 0.472 49 R N 5.930 126.379 120.500 -0.085 0.000 2.338 49 R HA 0.634 4.974 4.340 0.000 0.000 0.317 49 R C -1.357 174.911 176.300 -0.052 0.000 0.968 49 R CA -0.593 55.473 56.100 -0.057 0.000 0.849 49 R CB 0.958 31.228 30.300 -0.051 0.000 1.128 49 R HN 0.707 nan 8.270 nan 0.000 0.448 50 L N 3.894 125.098 121.223 -0.030 0.000 2.287 50 L HA 0.315 4.655 4.340 0.000 0.000 0.287 50 L C -0.243 176.620 176.870 -0.011 0.000 1.022 50 L CA -1.021 53.807 54.840 -0.020 0.000 0.814 50 L CB 1.547 43.604 42.059 -0.003 0.000 1.217 50 L HN 0.742 nan 8.230 nan 0.000 0.420 51 D N 4.956 125.350 120.400 -0.010 0.000 2.424 51 D HA 0.091 4.731 4.640 0.000 0.000 0.244 51 D C -1.573 174.726 176.300 -0.001 0.000 1.134 51 D CA -1.148 52.849 54.000 -0.004 0.000 0.881 51 D CB 1.393 42.192 40.800 -0.001 0.000 1.191 51 D HN 0.225 nan 8.370 nan 0.000 0.445 52 P HA -0.262 nan 4.420 nan 0.000 0.218 52 P C 1.197 178.499 177.300 0.003 0.000 1.147 52 P CA 1.657 64.751 63.100 -0.010 0.000 0.827 52 P CB -0.034 31.654 31.700 -0.021 0.000 0.778 53 S N -0.877 114.827 115.700 0.007 0.000 2.365 53 S HA -0.225 4.245 4.470 0.000 0.000 0.225 53 S C 1.921 176.537 174.600 0.028 0.000 1.039 53 S CA 1.482 59.691 58.200 0.014 0.000 1.033 53 S CB -1.717 61.489 63.200 0.011 0.000 0.887 53 S HN 0.110 nan 8.310 nan 0.000 0.447 54 I N 2.608 123.194 120.570 0.026 0.000 2.208 54 I HA -0.205 3.965 4.170 0.000 0.000 0.245 54 I C 2.827 178.990 176.117 0.077 0.000 1.097 54 I CA 1.708 63.031 61.300 0.038 0.000 1.363 54 I CB -0.661 37.354 38.000 0.025 0.000 1.051 54 I HN 0.395 nan 8.210 nan 0.000 0.413 55 N N 1.200 119.950 118.700 0.083 0.000 2.084 55 N HA -0.217 4.523 4.740 0.000 0.000 0.190 55 N C 1.731 177.363 175.510 0.204 0.000 1.030 55 N CA 1.666 54.807 53.050 0.151 0.000 0.849 55 N CB -0.073 38.441 38.487 0.045 0.000 1.012 55 N HN 0.299 nan 8.380 nan 0.000 0.423 56 E N -0.441 119.816 120.200 0.096 0.000 2.204 56 E HA -0.115 4.235 4.350 0.000 0.000 0.195 56 E C 1.845 178.521 176.600 0.127 0.000 0.990 56 E CA 0.872 57.332 56.400 0.099 0.000 0.821 56 E CB -0.157 29.566 29.700 0.039 0.000 0.750 56 E HN 0.523 nan 8.360 nan 0.000 0.477 57 A N 1.554 124.434 122.820 0.100 0.000 1.873 57 A HA -0.063 4.257 4.320 0.000 0.000 0.215 57 A C 2.413 180.047 177.584 0.083 0.000 1.186 57 A CA 1.533 53.614 52.037 0.072 0.000 0.616 57 A CB -0.618 18.408 19.000 0.043 0.000 0.823 57 A HN 0.289 nan 8.150 nan 0.000 0.442 58 A N -1.870 121.016 122.820 0.109 0.000 1.972 58 A HA -0.108 4.212 4.320 0.000 0.000 0.219 58 A C 1.679 179.268 177.584 0.007 0.000 1.169 58 A CA 1.277 53.339 52.037 0.041 0.000 0.635 58 A CB -0.717 18.304 19.000 0.035 0.000 0.810 58 A HN 0.730 nan 8.150 nan 0.000 0.446 59 W N -0.712 120.582 121.300 -0.010 0.000 3.353 59 W HA 0.473 5.133 4.660 0.000 0.000 0.304 59 W C 2.160 178.676 176.519 -0.004 0.000 1.273 59 W CA -0.151 57.190 57.345 -0.007 0.000 1.773 59 W CB -0.198 29.258 29.460 -0.006 0.000 1.095 59 W HN 0.378 nan 8.180 nan 0.000 0.676 60 A N 1.094 124.015 122.820 0.169 0.000 1.927 60 A HA -0.220 4.100 4.320 0.000 0.000 0.220 60 A C 1.841 179.471 177.584 0.077 0.000 1.185 60 A CA 1.485 53.584 52.037 0.103 0.000 0.639 60 A CB -0.416 18.621 19.000 0.063 0.000 0.820 60 A HN 0.342 nan 8.150 nan 0.000 0.451 61 R N -1.021 119.508 120.500 0.049 0.000 2.694 61 R HA 0.418 4.758 4.340 0.000 0.000 0.334 61 R C 0.549 176.868 176.300 0.032 0.000 1.143 61 R CA 0.347 56.466 56.100 0.032 0.000 1.073 61 R CB -0.073 30.231 30.300 0.007 0.000 1.366 61 R HN 0.738 nan 8.270 nan 0.000 0.577 62 G N 0.941 109.787 108.800 0.076 0.000 2.655 62 G HA2 -0.271 3.689 3.960 0.000 0.000 0.680 62 G HA3 -0.271 3.689 3.960 0.000 0.000 0.680 62 G C -0.124 174.756 174.900 -0.033 0.000 1.302 62 G CA -0.397 44.752 45.100 0.082 0.000 0.872 62 G HN 0.334 nan 8.290 nan 0.000 0.540 63 R N -0.097 120.368 120.500 -0.057 0.000 2.236 63 R HA 0.292 4.632 4.340 0.000 0.000 0.208 63 R C 2.487 178.620 176.300 -0.278 0.000 1.036 63 R CA 2.029 57.926 56.100 -0.338 0.000 1.001 63 R CB -0.312 29.899 30.300 -0.147 0.000 0.896 63 R HN 0.989 nan 8.270 nan 0.000 0.464 64 A N -0.196 122.546 122.820 -0.130 0.000 2.252 64 A HA 0.172 4.492 4.320 0.000 0.000 0.213 64 A C -0.069 177.463 177.584 -0.087 0.000 1.188 64 A CA -0.182 51.801 52.037 -0.091 0.000 0.863 64 A CB 0.411 19.401 19.000 -0.017 0.000 0.893 64 A HN 0.183 nan 8.150 nan 0.000 0.495 65 N N 1.206 119.852 118.700 -0.090 0.000 2.976 65 N HA 0.170 4.910 4.740 0.000 0.000 0.255 65 N C -1.038 174.420 175.510 -0.087 0.000 1.312 65 N CA 0.110 53.119 53.050 -0.068 0.000 0.897 65 N CB 0.998 39.463 38.487 -0.036 0.000 1.184 65 N HN 0.020 nan 8.380 nan 0.000 0.497 66 T N 2.634 117.120 114.554 -0.113 0.000 2.889 66 T HA 0.307 4.657 4.350 0.000 0.000 0.291 66 T C -1.913 172.743 174.700 -0.073 0.000 0.995 66 T CA -0.873 61.157 62.100 -0.116 0.000 1.092 66 T CB 1.148 69.922 68.868 -0.156 0.000 0.954 66 T HN 0.268 nan 8.240 nan 0.000 0.506 67 P HA 0.142 nan 4.420 nan 0.000 0.271 67 P C 0.662 177.936 177.300 -0.044 0.000 1.218 67 P CA -0.345 62.731 63.100 -0.041 0.000 0.780 67 P CB 0.809 32.491 31.700 -0.030 0.000 0.901 68 S N 1.265 116.944 115.700 -0.036 0.000 2.453 68 S HA -0.022 4.448 4.470 0.000 0.000 0.231 68 S C 0.661 175.238 174.600 -0.039 0.000 1.005 68 S CA 0.677 58.856 58.200 -0.035 0.000 0.949 68 S CB -0.294 62.890 63.200 -0.027 0.000 0.774 68 S HN 0.500 nan 8.310 nan 0.000 0.510 69 K N -0.284 120.092 120.400 -0.040 0.000 2.469 69 K HA 0.741 5.061 4.320 0.000 0.000 0.268 69 K C -1.623 174.949 176.600 -0.047 0.000 1.027 69 K CA -0.847 55.411 56.287 -0.049 0.000 0.893 69 K CB 2.266 34.742 32.500 -0.041 0.000 1.460 69 K HN 0.168 nan 8.250 nan 0.000 0.449 70 I N 0.780 121.316 120.570 -0.057 0.000 2.702 70 I HA 0.240 4.410 4.170 0.000 0.000 0.287 70 I C -1.592 174.496 176.117 -0.047 0.000 1.342 70 I CA -0.480 60.793 61.300 -0.044 0.000 1.063 70 I CB 1.521 39.497 38.000 -0.040 0.000 1.331 70 I HN 0.493 nan 8.210 nan 0.000 0.427 71 R N 5.451 125.935 120.500 -0.028 0.000 2.298 71 R HA 0.608 4.948 4.340 0.000 0.000 0.310 71 R C -1.088 175.206 176.300 -0.010 0.000 1.068 71 R CA -0.331 55.758 56.100 -0.019 0.000 0.957 71 R CB 1.719 32.014 30.300 -0.007 0.000 1.003 71 R HN 0.379 nan 8.270 nan 0.000 0.454 72 V N 4.076 123.988 119.914 -0.004 0.000 2.588 72 V HA 0.352 4.472 4.120 0.000 0.000 0.304 72 V C -0.659 175.452 176.094 0.028 0.000 1.042 72 V CA -0.884 61.419 62.300 0.005 0.000 0.877 72 V CB 1.922 33.739 31.823 -0.009 0.000 0.996 72 V HN 0.674 nan 8.190 nan 0.000 0.425 73 R N 4.522 125.034 120.500 0.020 0.000 2.207 73 R HA 0.782 5.122 4.340 0.000 0.000 0.334 73 R C -0.536 175.765 176.300 0.003 0.000 1.013 73 R CA -0.015 56.107 56.100 0.036 0.000 0.858 73 R CB 1.177 31.498 30.300 0.035 0.000 1.094 73 R HN 0.831 nan 8.270 nan 0.000 0.457 74 A N 3.002 125.824 122.820 0.003 0.000 2.413 74 A HA 0.842 5.162 4.320 0.000 0.000 0.307 74 A C -1.393 176.169 177.584 -0.037 0.000 1.087 74 A CA -0.632 51.311 52.037 -0.157 0.000 0.750 74 A CB 1.934 20.584 19.000 -0.583 0.000 1.296 74 A HN 0.804 nan 8.150 nan 0.000 0.423 75 A N 1.055 123.847 122.820 -0.047 0.000 2.401 75 A HA 0.856 5.176 4.320 0.000 0.000 0.310 75 A C -0.301 177.327 177.584 0.072 0.000 1.075 75 A CA -0.674 51.450 52.037 0.144 0.000 0.746 75 A CB 1.239 20.395 19.000 0.260 0.000 1.277 75 A HN 1.040 nan 8.150 nan 0.000 0.425 76 R N 0.914 121.548 120.500 0.223 0.000 2.599 76 R HA 0.803 5.143 4.340 0.000 0.000 0.295 76 R C -1.067 175.351 176.300 0.198 0.000 0.963 76 R CA -0.363 55.786 56.100 0.081 0.000 0.883 76 R CB 0.987 31.440 30.300 0.255 0.000 1.171 76 R HN 1.261 nan 8.270 nan 0.000 0.450 77 F N -0.211 119.771 119.950 0.054 0.000 3.902 77 F HA 0.403 4.930 4.527 0.000 0.000 0.313 77 F C -0.955 174.861 175.800 0.026 0.000 0.939 77 F CA -0.525 57.498 58.000 0.039 0.000 0.790 77 F CB 0.040 39.059 39.000 0.031 0.000 1.773 77 F HN 0.831 nan 8.300 nan 0.000 0.444 78 E N -0.177 120.330 120.200 0.510 0.000 8.504 78 E HA -0.188 4.162 4.350 0.000 0.000 0.309 78 E C 0.031 176.712 176.600 0.135 0.000 1.447 78 E CA 1.123 57.713 56.400 0.318 0.000 2.537 78 E CB -0.563 29.288 29.700 0.252 0.000 1.294 78 E HN 0.907 nan 8.360 nan 0.000 0.437 79 E N 0.498 120.755 120.200 0.094 0.000 2.478 79 E HA 0.076 4.426 4.350 0.000 0.000 0.194 79 E C 1.306 177.925 176.600 0.032 0.000 1.045 79 E CA 1.432 57.865 56.400 0.055 0.000 0.868 79 E CB 0.200 29.928 29.700 0.047 0.000 0.885 79 E HN 0.445 nan 8.360 nan 0.000 0.505 80 E N 0.346 120.558 120.200 0.019 0.000 2.541 80 E HA 0.225 4.575 4.350 0.000 0.000 0.219 80 E C -0.241 176.351 176.600 -0.013 0.000 0.922 80 E CA 0.269 56.670 56.400 0.002 0.000 1.095 80 E CB 0.581 30.278 29.700 -0.004 0.000 1.112 80 E HN 0.256 nan 8.360 nan 0.000 0.516 81 G N 2.323 111.109 108.800 -0.024 0.000 3.172 81 G HA2 -0.185 3.775 3.960 0.000 0.000 0.686 81 G HA3 -0.185 3.775 3.960 0.000 0.000 0.686 81 G C -0.572 174.265 174.900 -0.106 0.000 1.009 81 G CA 0.179 45.251 45.100 -0.048 0.000 0.787 81 G HN 0.266 nan 8.290 nan 0.000 0.559 82 E N 0.375 120.455 120.200 -0.200 0.000 2.432 82 E HA 0.797 5.147 4.350 0.000 0.000 0.279 82 E C -0.494 175.886 176.600 -0.366 0.000 1.099 82 E CA -0.886 55.358 56.400 -0.260 0.000 0.859 82 E CB 1.116 30.638 29.700 -0.298 0.000 1.402 82 E HN 2.125 nan 8.360 nan 0.000 0.451 83 A N 1.236 123.863 122.820 -0.322 0.000 2.422 83 A HA 0.702 5.022 4.320 0.000 0.000 0.302 83 A C -1.165 176.249 177.584 -0.284 0.000 1.041 83 A CA -0.732 51.096 52.037 -0.349 0.000 0.708 83 A CB 1.070 19.840 19.000 -0.384 0.000 1.257 83 A HN 0.524 nan 8.150 nan 0.000 0.414 84 I N 2.810 123.244 120.570 -0.227 0.000 2.406 84 I HA 0.525 4.695 4.170 0.000 0.000 0.290 84 I C -0.796 175.262 176.117 -0.099 0.000 0.999 84 I CA -0.759 60.477 61.300 -0.106 0.000 1.124 84 I CB 1.852 39.861 38.000 0.015 0.000 1.289 84 I HN 0.404 nan 8.210 nan 0.000 0.441 85 V N 5.384 125.244 119.914 -0.089 0.000 3.040 85 V HA 0.618 4.738 4.120 0.000 0.000 0.312 85 V C -0.559 175.514 176.094 -0.034 0.000 1.115 85 V CA -0.643 61.609 62.300 -0.080 0.000 0.998 85 V CB 2.299 34.051 31.823 -0.120 0.000 1.042 85 V HN 0.913 nan 8.190 nan 0.000 0.433 86 E N 1.382 121.570 120.200 -0.020 0.000 2.445 86 E HA 0.804 5.154 4.350 0.000 0.000 0.279 86 E C -0.460 176.140 176.600 0.001 0.000 1.018 86 E CA -0.868 55.529 56.400 -0.004 0.000 0.816 86 E CB 1.893 31.595 29.700 0.004 0.000 1.356 86 E HN 0.899 nan 8.360 nan 0.000 0.462 87 A N 0.766 123.590 122.820 0.006 0.000 2.339 87 A HA 0.275 4.595 4.320 0.000 0.000 0.272 87 A C -0.071 177.519 177.584 0.009 0.000 1.182 87 A CA 0.331 52.372 52.037 0.008 0.000 0.819 87 A CB -0.017 18.990 19.000 0.011 0.000 1.115 87 A HN 0.655 nan 8.150 nan 0.000 0.512 88 E N 0.000 120.205 120.200 0.009 0.000 2.725 88 E HA 0.000 4.350 4.350 0.000 0.000 0.291 88 E CA 0.000 56.407 56.400 0.011 0.000 0.976 88 E CB 0.000 29.708 29.700 0.013 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440