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 2rld_1_E DATA FIRST_RESID 8 DATA SEQUENCE NVVKDKSLEF AVRIVNLYKF LVNEQKEFVX SKQILRSGTS IGANIREAEQ DATA SEQUENCE AQSRADFINK LNIALKEANE TEYWLELLIR TEYITREQYE SINNDSTEIN DATA SEQUENCE KLLISIIKTT 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 8 N HA 0.000 nan 4.740 nan 0.000 0.220 8 N C 0.000 175.526 175.510 0.027 0.000 1.280 8 N CA 0.000 nan 53.050 nan 0.000 0.885 8 N CB 0.000 nan 38.487 nan 0.000 1.341 9 V N 0.183 120.111 119.914 0.023 0.000 2.295 9 V HA -0.124 3.996 4.120 -0.000 0.000 0.246 9 V C 2.583 178.685 176.094 0.013 0.000 1.049 9 V CA 2.251 64.561 62.300 0.016 0.000 1.024 9 V CB -0.304 31.527 31.823 0.012 0.000 0.648 9 V HN 0.790 nan 8.190 nan 0.000 0.447 10 V N -0.114 119.808 119.914 0.012 0.000 2.515 10 V HA -0.229 3.891 4.120 -0.000 0.000 0.250 10 V C 2.695 178.796 176.094 0.012 0.000 1.058 10 V CA 2.274 64.576 62.300 0.003 0.000 1.064 10 V CB -0.213 31.606 31.823 -0.006 0.000 0.675 10 V HN 0.590 nan 8.190 nan 0.000 0.461 11 K N -0.828 119.586 120.400 0.023 0.000 1.991 11 K HA -0.202 4.117 4.320 -0.000 0.000 0.212 11 K C 1.953 178.572 176.600 0.032 0.000 1.049 11 K CA 1.827 58.132 56.287 0.029 0.000 0.932 11 K CB -0.967 31.553 32.500 0.034 0.000 0.717 11 K HN 0.708 nan 8.250 nan 0.000 0.441 12 D N 0.322 120.739 120.400 0.029 0.000 2.117 12 D HA -0.095 4.545 4.640 -0.000 0.000 0.197 12 D C 1.975 178.299 176.300 0.040 0.000 0.987 12 D CA 1.053 55.072 54.000 0.031 0.000 0.829 12 D CB -0.063 40.752 40.800 0.025 0.000 0.961 12 D HN 0.161 nan 8.370 nan 0.000 0.460 13 K N 0.854 121.274 120.400 0.034 0.000 2.057 13 K HA -0.085 4.235 4.320 -0.000 0.000 0.207 13 K C 2.255 178.904 176.600 0.081 0.000 1.049 13 K CA 0.906 57.218 56.287 0.043 0.000 0.931 13 K CB -0.618 31.887 32.500 0.008 0.000 0.714 13 K HN 0.195 nan 8.250 nan 0.000 0.440 14 S N 1.013 116.753 115.700 0.067 0.000 2.402 14 S HA -0.047 4.422 4.470 -0.000 0.000 0.229 14 S C 2.216 176.898 174.600 0.138 0.000 1.021 14 S CA 0.629 58.895 58.200 0.110 0.000 0.974 14 S CB -0.500 62.738 63.200 0.063 0.000 0.800 14 S HN 0.164 nan 8.310 nan 0.000 0.484 15 L N 1.167 122.443 121.223 0.087 0.000 2.072 15 L HA -0.019 4.321 4.340 -0.000 0.000 0.205 15 L C 2.945 179.856 176.870 0.067 0.000 1.079 15 L CA 1.550 56.429 54.840 0.065 0.000 0.752 15 L CB -0.552 41.533 42.059 0.043 0.000 0.906 15 L HN 0.365 nan 8.230 nan 0.000 0.436 16 E N -0.421 119.826 120.200 0.080 0.000 2.110 16 E HA -0.254 4.096 4.350 -0.000 0.000 0.193 16 E C 2.021 178.678 176.600 0.096 0.000 0.988 16 E CA 1.318 57.761 56.400 0.072 0.000 0.804 16 E CB -0.152 29.593 29.700 0.075 0.000 0.745 16 E HN 0.343 nan 8.360 nan 0.000 0.458 17 F N 1.557 121.507 119.950 0.001 0.000 2.146 17 F HA -0.125 4.402 4.527 -0.000 0.000 0.298 17 F C 2.266 178.071 175.800 0.008 0.000 1.096 17 F CA 1.255 59.256 58.000 0.002 0.000 1.275 17 F CB -0.382 38.619 39.000 0.001 0.000 1.008 17 F HN -0.063 nan 8.300 nan 0.000 0.480 18 A N -0.055 122.775 122.820 0.017 0.000 1.917 18 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 18 A C 2.327 179.842 177.584 -0.116 0.000 1.182 18 A CA 2.257 54.254 52.037 -0.067 0.000 0.633 18 A CB -1.477 17.530 19.000 0.013 0.000 0.819 18 A HN 0.277 nan 8.150 nan 0.000 0.448 19 V N 0.138 120.009 119.914 -0.072 0.000 2.287 19 V HA -0.311 3.809 4.120 -0.000 0.000 0.248 19 V C 2.642 178.673 176.094 -0.105 0.000 1.053 19 V CA 2.331 64.593 62.300 -0.064 0.000 1.027 19 V CB -0.867 30.939 31.823 -0.029 0.000 0.646 19 V HN 0.548 nan 8.190 nan 0.000 0.447 20 R N -0.468 119.932 120.500 -0.166 0.000 2.096 20 R HA -0.109 4.231 4.340 -0.000 0.000 0.235 20 R C 2.212 178.367 176.300 -0.242 0.000 1.127 20 R CA 1.338 57.318 56.100 -0.201 0.000 0.968 20 R CB -0.368 29.790 30.300 -0.238 0.000 0.861 20 R HN 0.384 nan 8.270 nan 0.000 0.440 21 I N 0.432 120.786 120.570 -0.360 0.000 2.286 21 I HA -0.174 3.995 4.170 -0.000 0.000 0.245 21 I C 2.402 178.471 176.117 -0.081 0.000 1.104 21 I CA 1.075 62.218 61.300 -0.262 0.000 1.397 21 I CB -0.756 37.040 38.000 -0.341 0.000 1.072 21 I HN -0.049 nan 8.210 nan 0.000 0.417 22 V N 1.603 121.474 119.914 -0.071 0.000 2.332 22 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 22 V C 2.243 178.378 176.094 0.068 0.000 1.055 22 V CA 1.756 64.058 62.300 0.004 0.000 1.038 22 V CB -0.757 31.056 31.823 -0.018 0.000 0.651 22 V HN 0.425 nan 8.190 nan 0.000 0.450 23 N N -0.137 118.573 118.700 0.017 0.000 2.216 23 N HA -0.097 4.643 4.740 -0.000 0.000 0.183 23 N C 1.661 177.210 175.510 0.065 0.000 1.017 23 N CA 1.097 54.168 53.050 0.035 0.000 0.861 23 N CB -0.431 38.053 38.487 -0.005 0.000 0.986 23 N HN 0.395 nan 8.380 nan 0.000 0.428 24 L N 0.394 121.639 121.223 0.037 0.000 2.046 24 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 24 L C 2.176 179.128 176.870 0.136 0.000 1.077 24 L CA 1.533 56.422 54.840 0.082 0.000 0.747 24 L CB -1.035 41.042 42.059 0.030 0.000 0.896 24 L HN 0.145 nan 8.230 nan 0.000 0.432 25 Y N 0.637 120.936 120.300 -0.002 0.000 2.114 25 Y HA -0.325 4.225 4.550 -0.000 0.000 0.282 25 Y C 2.448 178.339 175.900 -0.016 0.000 1.165 25 Y CA 2.399 60.483 58.100 -0.027 0.000 1.148 25 Y CB -0.221 38.209 38.460 -0.049 0.000 0.972 25 Y HN 0.209 nan 8.280 nan 0.000 0.504 26 K N -0.903 119.508 120.400 0.018 0.000 2.097 26 K HA -0.200 4.120 4.320 -0.000 0.000 0.206 26 K C 1.996 178.552 176.600 -0.073 0.000 1.049 26 K CA 1.649 57.908 56.287 -0.046 0.000 0.933 26 K CB -0.558 31.985 32.500 0.071 0.000 0.717 26 K HN 0.374 nan 8.250 nan 0.000 0.442 27 F N 1.797 121.673 119.950 -0.124 0.000 2.102 27 F HA -0.145 4.382 4.527 -0.000 0.000 0.298 27 F C 1.710 177.414 175.800 -0.160 0.000 1.105 27 F CA 1.302 59.238 58.000 -0.107 0.000 1.239 27 F CB -0.224 38.740 39.000 -0.061 0.000 0.991 27 F HN -0.129 nan 8.300 nan 0.000 0.474 28 L N -0.661 120.415 121.223 -0.244 0.000 2.046 28 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 28 L C 2.355 178.874 176.870 -0.584 0.000 1.077 28 L CA 1.036 55.629 54.840 -0.413 0.000 0.747 28 L CB -0.852 41.038 42.059 -0.281 0.000 0.896 28 L HN 0.048 nan 8.230 nan 0.000 0.432 29 V N -0.039 119.486 119.914 -0.649 0.000 2.283 29 V HA -0.203 3.917 4.120 -0.000 0.000 0.243 29 V C 2.089 177.893 176.094 -0.484 0.000 1.039 29 V CA 1.790 63.664 62.300 -0.711 0.000 1.016 29 V CB -0.521 30.906 31.823 -0.661 0.000 0.650 29 V HN 0.480 nan 8.190 nan 0.000 0.449 30 N N -0.445 118.057 118.700 -0.331 0.000 2.333 30 N HA -0.057 4.682 4.740 -0.000 0.000 0.178 30 N C 1.743 177.120 175.510 -0.223 0.000 1.018 30 N CA 0.849 53.780 53.050 -0.198 0.000 0.882 30 N CB 0.044 38.465 38.487 -0.109 0.000 0.984 30 N HN 0.490 nan 8.380 nan 0.000 0.434 31 E N 0.534 120.521 120.200 -0.355 0.000 2.162 31 E HA 0.090 4.440 4.350 -0.000 0.000 0.193 31 E C 1.414 177.776 176.600 -0.396 0.000 0.953 31 E CA 0.570 56.745 56.400 -0.377 0.000 0.849 31 E CB -0.031 29.360 29.700 -0.515 0.000 0.810 31 E HN 0.263 nan 8.360 nan 0.000 0.470 32 Q N 0.734 120.226 119.800 -0.513 0.000 2.360 32 Q HA 0.066 4.405 4.340 -0.000 0.000 0.202 32 Q C -0.203 175.654 176.000 -0.237 0.000 0.915 32 Q CA 0.076 55.694 55.803 -0.308 0.000 0.943 32 Q CB 0.427 29.050 28.738 -0.191 0.000 1.064 32 Q HN 0.041 nan 8.270 nan 0.000 0.511 33 K N 1.556 121.726 120.400 -0.383 0.000 3.257 33 K HA -0.174 4.146 4.320 -0.000 0.000 0.270 33 K C -0.218 175.954 176.600 -0.713 0.000 0.984 33 K CA 0.588 56.578 56.287 -0.496 0.000 0.739 33 K CB -1.459 30.978 32.500 -0.106 0.000 1.351 33 K HN 0.252 nan 8.250 nan 0.000 0.463 34 E N 0.026 119.673 120.200 -0.921 0.000 2.224 34 E HA 0.391 4.740 4.350 -0.000 0.000 0.265 34 E C -0.212 175.879 176.600 -0.848 0.000 0.878 34 E CA -0.517 55.459 56.400 -0.707 0.000 0.759 34 E CB 0.639 29.970 29.700 -0.615 0.000 1.164 34 E HN 0.069 nan 8.360 nan 0.000 0.414 35 F N 1.912 121.760 119.950 -0.169 0.000 2.752 35 F HA 0.195 4.722 4.527 -0.000 0.000 0.310 35 F C 0.754 176.501 175.800 -0.089 0.000 1.097 35 F CA -0.071 57.856 58.000 -0.122 0.000 1.238 35 F CB 0.677 39.632 39.000 -0.076 0.000 1.061 35 F HN 0.140 nan 8.300 nan 0.000 0.591 39 K N 1.043 121.494 120.400 0.085 0.000 2.063 39 K HA -0.090 4.230 4.320 -0.000 0.000 0.208 39 K C 2.091 178.591 176.600 -0.166 0.000 1.048 39 K CA 1.889 58.187 56.287 0.018 0.000 0.928 39 K CB -0.174 32.339 32.500 0.021 0.000 0.713 39 K HN 0.350 nan 8.250 nan 0.000 0.442 40 Q N 0.612 120.204 119.800 -0.346 0.000 2.061 40 Q HA -0.184 4.156 4.340 -0.000 0.000 0.204 40 Q C 2.204 177.958 176.000 -0.410 0.000 0.984 40 Q CA 1.518 57.019 55.803 -0.505 0.000 0.846 40 Q CB -0.306 27.714 28.738 -1.197 0.000 0.902 40 Q HN 0.480 nan 8.270 nan 0.000 0.421 41 I N 0.290 120.601 120.570 -0.432 0.000 2.500 41 I HA -0.207 3.963 4.170 -0.000 0.000 0.252 41 I C 2.073 178.172 176.117 -0.029 0.000 1.142 41 I CA 0.245 61.477 61.300 -0.112 0.000 1.451 41 I CB 0.064 38.068 38.000 0.007 0.000 1.093 41 I HN 0.128 nan 8.210 nan 0.000 0.430 42 L N 1.134 122.314 121.223 -0.072 0.000 2.012 42 L HA -0.258 4.081 4.340 -0.000 0.000 0.210 42 L C 2.619 179.424 176.870 -0.108 0.000 1.073 42 L CA 1.919 56.680 54.840 -0.132 0.000 0.748 42 L CB -0.825 41.005 42.059 -0.382 0.000 0.891 42 L HN 0.170 nan 8.230 nan 0.000 0.431 43 R N -0.604 119.835 120.500 -0.101 0.000 2.070 43 R HA -0.170 4.170 4.340 -0.000 0.000 0.232 43 R C 2.465 178.774 176.300 0.015 0.000 1.138 43 R CA 2.007 58.076 56.100 -0.051 0.000 0.936 43 R CB -0.457 29.817 30.300 -0.044 0.000 0.839 43 R HN 0.700 nan 8.270 nan 0.000 0.429 44 S N -0.727 115.011 115.700 0.064 0.000 2.368 44 S HA -0.081 4.389 4.470 -0.000 0.000 0.225 44 S C 2.165 176.854 174.600 0.148 0.000 1.030 44 S CA 1.164 59.446 58.200 0.136 0.000 0.999 44 S CB -0.812 62.536 63.200 0.247 0.000 0.844 44 S HN 0.526 nan 8.310 nan 0.000 0.459 45 G N 1.579 110.468 108.800 0.148 0.000 2.422 45 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.218 45 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.218 45 G C 1.672 176.658 174.900 0.143 0.000 1.140 45 G CA 1.420 46.640 45.100 0.200 0.000 0.775 45 G HN 0.734 nan 8.290 nan 0.000 0.545 46 T N -2.603 111.981 114.554 0.050 0.000 3.054 46 T HA 0.112 4.462 4.350 -0.000 0.000 0.259 46 T C 2.358 177.084 174.700 0.043 0.000 1.092 46 T CA 1.229 63.345 62.100 0.027 0.000 1.121 46 T CB 0.070 68.922 68.868 -0.027 0.000 0.912 46 T HN 0.071 nan 8.240 nan 0.000 0.489 47 S N 1.264 116.993 115.700 0.049 0.000 2.453 47 S HA 0.157 4.627 4.470 -0.000 0.000 0.231 47 S C 1.793 176.422 174.600 0.048 0.000 1.005 47 S CA 0.548 58.772 58.200 0.040 0.000 0.949 47 S CB -0.490 62.732 63.200 0.038 0.000 0.774 47 S HN 0.510 nan 8.310 nan 0.000 0.510 48 I N 1.434 122.051 120.570 0.077 0.000 2.099 48 I HA -0.187 3.983 4.170 -0.000 0.000 0.239 48 I C 2.736 178.880 176.117 0.045 0.000 1.066 48 I CA 1.451 62.789 61.300 0.063 0.000 1.324 48 I CB -0.890 37.169 38.000 0.097 0.000 1.037 48 I HN 0.369 nan 8.210 nan 0.000 0.401 49 G N 0.091 108.932 108.800 0.068 0.000 2.422 49 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.218 49 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.218 49 G C 1.850 176.768 174.900 0.030 0.000 1.140 49 G CA 0.751 45.881 45.100 0.050 0.000 0.775 49 G HN 0.500 nan 8.290 nan 0.000 0.545 50 A N 1.277 124.113 122.820 0.027 0.000 1.902 50 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 50 A C 2.264 179.854 177.584 0.010 0.000 1.181 50 A CA 1.712 53.758 52.037 0.016 0.000 0.623 50 A CB -0.435 18.572 19.000 0.012 0.000 0.818 50 A HN 0.363 nan 8.150 nan 0.000 0.443 51 N N -0.191 118.512 118.700 0.005 0.000 2.270 51 N HA -0.042 4.698 4.740 -0.000 0.000 0.181 51 N C 1.724 177.218 175.510 -0.026 0.000 1.016 51 N CA 1.305 54.348 53.050 -0.011 0.000 0.870 51 N CB -0.261 38.215 38.487 -0.018 0.000 0.979 51 N HN 0.547 nan 8.380 nan 0.000 0.431 52 I N 1.132 121.689 120.570 -0.022 0.000 2.226 52 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 52 I C 2.702 178.822 176.117 0.005 0.000 1.100 52 I CA 0.857 62.140 61.300 -0.029 0.000 1.374 52 I CB -0.171 37.820 38.000 -0.014 0.000 1.057 52 I HN 0.092 nan 8.210 nan 0.000 0.413 53 R N 1.257 121.768 120.500 0.017 0.000 2.073 53 R HA -0.209 4.131 4.340 -0.000 0.000 0.234 53 R C 2.116 178.437 176.300 0.035 0.000 1.134 53 R CA 1.756 57.874 56.100 0.030 0.000 0.952 53 R CB -0.161 30.154 30.300 0.025 0.000 0.850 53 R HN 0.374 nan 8.270 nan 0.000 0.433 54 E N -0.052 120.161 120.200 0.022 0.000 2.085 54 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 54 E C 1.992 178.620 176.600 0.047 0.000 0.994 54 E CA 1.192 57.608 56.400 0.027 0.000 0.801 54 E CB -0.161 29.547 29.700 0.012 0.000 0.743 54 E HN 0.507 nan 8.360 nan 0.000 0.453 55 A N 1.567 124.403 122.820 0.027 0.000 1.892 55 A HA -0.293 4.027 4.320 -0.000 0.000 0.218 55 A C 1.941 179.682 177.584 0.262 0.000 1.188 55 A CA 1.757 53.826 52.037 0.054 0.000 0.631 55 A CB -0.572 18.326 19.000 -0.170 0.000 0.822 55 A HN 0.213 nan 8.150 nan 0.000 0.447 56 E N -0.697 119.623 120.200 0.199 0.000 2.204 56 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 56 E C 1.566 178.243 176.600 0.128 0.000 0.990 56 E CA 1.021 57.541 56.400 0.200 0.000 0.821 56 E CB -0.047 29.727 29.700 0.123 0.000 0.750 56 E HN 0.602 nan 8.360 nan 0.000 0.477 57 Q N -0.530 119.332 119.800 0.103 0.000 2.360 57 Q HA 0.172 4.512 4.340 -0.000 0.000 0.202 57 Q C 0.220 176.262 176.000 0.070 0.000 0.915 57 Q CA 0.002 55.846 55.803 0.067 0.000 0.943 57 Q CB 0.634 29.401 28.738 0.048 0.000 1.064 57 Q HN 0.077 nan 8.270 nan 0.000 0.511 58 A N 1.057 123.944 122.820 0.111 0.000 2.445 58 A HA 0.074 4.394 4.320 -0.000 0.000 0.242 58 A C 0.937 178.561 177.584 0.066 0.000 1.075 58 A CA -0.033 52.066 52.037 0.105 0.000 0.777 58 A CB 0.445 19.554 19.000 0.182 0.000 1.013 58 A HN 0.029 nan 8.150 nan 0.000 0.493 59 Q N 0.123 119.952 119.800 0.048 0.000 2.319 59 Q HA 0.117 4.457 4.340 -0.000 0.000 0.202 59 Q C 0.135 176.148 176.000 0.021 0.000 0.896 59 Q CA 0.852 56.670 55.803 0.025 0.000 0.942 59 Q CB 0.117 28.867 28.738 0.020 0.000 1.083 59 Q HN 0.897 nan 8.270 nan 0.000 0.510 60 S N -2.197 113.527 115.700 0.039 0.000 2.607 60 S HA 0.479 4.949 4.470 -0.000 0.000 0.273 60 S C 0.400 175.040 174.600 0.066 0.000 1.148 60 S CA -0.900 57.321 58.200 0.035 0.000 0.833 60 S CB 2.382 65.603 63.200 0.036 0.000 1.130 60 S HN 0.039 nan 8.310 nan 0.000 0.470 61 R N 0.366 120.895 120.500 0.048 0.000 2.081 61 R HA -0.064 4.276 4.340 -0.000 0.000 0.235 61 R C 2.291 178.683 176.300 0.154 0.000 1.131 61 R CA 1.683 57.838 56.100 0.090 0.000 0.960 61 R CB -0.983 29.343 30.300 0.043 0.000 0.856 61 R HN 0.847 nan 8.270 nan 0.000 0.436 62 A N 0.853 123.728 122.820 0.092 0.000 1.908 62 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 62 A C 1.803 179.435 177.584 0.080 0.000 1.181 62 A CA 2.080 54.161 52.037 0.074 0.000 0.627 62 A CB -0.660 18.367 19.000 0.045 0.000 0.818 62 A HN 0.489 nan 8.150 nan 0.000 0.445 63 D N -1.753 118.701 120.400 0.089 0.000 2.149 63 D HA -0.117 4.523 4.640 -0.000 0.000 0.201 63 D C 1.625 177.988 176.300 0.106 0.000 0.972 63 D CA 1.099 55.145 54.000 0.077 0.000 0.835 63 D CB -0.271 40.570 40.800 0.069 0.000 0.966 63 D HN 0.351 nan 8.370 nan 0.000 0.476 64 F N 1.007 120.958 119.950 0.002 0.000 2.065 64 F HA -0.183 4.344 4.527 -0.000 0.000 0.298 64 F C 1.999 177.800 175.800 0.001 0.000 1.112 64 F CA 1.372 59.373 58.000 0.002 0.000 1.212 64 F CB -0.249 38.752 39.000 0.001 0.000 0.975 64 F HN -0.037 nan 8.300 nan 0.000 0.476 65 I N 0.814 121.403 120.570 0.032 0.000 2.226 65 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 65 I C 1.987 178.043 176.117 -0.103 0.000 1.100 65 I CA 1.212 62.460 61.300 -0.087 0.000 1.374 65 I CB -1.692 36.334 38.000 0.043 0.000 1.057 65 I HN 0.240 nan 8.210 nan 0.000 0.413 66 N N 1.351 120.024 118.700 -0.044 0.000 2.069 66 N HA -0.175 4.564 4.740 -0.000 0.000 0.191 66 N C 1.738 177.208 175.510 -0.067 0.000 1.031 66 N CA 1.158 54.184 53.050 -0.039 0.000 0.852 66 N CB -0.272 38.209 38.487 -0.009 0.000 1.018 66 N HN 0.288 nan 8.380 nan 0.000 0.423 67 K N 0.863 121.210 120.400 -0.088 0.000 2.097 67 K HA 0.049 4.369 4.320 -0.000 0.000 0.205 67 K C 2.138 178.652 176.600 -0.143 0.000 1.050 67 K CA 0.431 56.661 56.287 -0.095 0.000 0.938 67 K CB -0.478 31.973 32.500 -0.080 0.000 0.718 67 K HN 0.276 nan 8.250 nan 0.000 0.442 68 L N 0.559 121.636 121.223 -0.244 0.000 2.093 68 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 68 L C 1.881 178.666 176.870 -0.142 0.000 1.085 68 L CA 1.105 55.800 54.840 -0.242 0.000 0.755 68 L CB -0.536 41.296 42.059 -0.380 0.000 0.904 68 L HN 0.259 nan 8.230 nan 0.000 0.435 69 N N 0.240 118.871 118.700 -0.115 0.000 2.166 69 N HA -0.152 4.588 4.740 -0.000 0.000 0.186 69 N C 1.900 177.380 175.510 -0.050 0.000 1.019 69 N CA 0.994 54.002 53.050 -0.069 0.000 0.856 69 N CB -0.013 38.443 38.487 -0.051 0.000 0.993 69 N HN 0.247 nan 8.380 nan 0.000 0.426 70 I N 0.754 121.295 120.570 -0.048 0.000 2.252 70 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 70 I C 2.438 178.541 176.117 -0.023 0.000 1.102 70 I CA 0.746 62.029 61.300 -0.028 0.000 1.385 70 I CB -0.405 37.582 38.000 -0.022 0.000 1.064 70 I HN 0.156 nan 8.210 nan 0.000 0.414 71 A N 0.897 123.694 122.820 -0.039 0.000 1.908 71 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 71 A C 2.271 179.839 177.584 -0.027 0.000 1.181 71 A CA 1.755 53.774 52.037 -0.030 0.000 0.627 71 A CB -0.846 18.124 19.000 -0.051 0.000 0.818 71 A HN 0.392 nan 8.150 nan 0.000 0.445 72 L N 0.004 121.202 121.223 -0.042 0.000 2.017 72 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 72 L C 2.283 179.142 176.870 -0.019 0.000 1.073 72 L CA 2.638 57.455 54.840 -0.039 0.000 0.745 72 L CB -0.691 41.340 42.059 -0.046 0.000 0.894 72 L HN 0.481 nan 8.230 nan 0.000 0.432 73 K N -0.689 119.703 120.400 -0.013 0.000 2.044 73 K HA -0.216 4.104 4.320 -0.000 0.000 0.210 73 K C 1.889 178.504 176.600 0.026 0.000 1.049 73 K CA 1.783 58.070 56.287 0.000 0.000 0.927 73 K CB -0.080 32.420 32.500 -0.001 0.000 0.713 73 K HN 0.412 nan 8.250 nan 0.000 0.443 74 E N 0.116 120.337 120.200 0.036 0.000 2.106 74 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 74 E C 1.972 178.629 176.600 0.095 0.000 0.984 74 E CA 1.051 57.496 56.400 0.075 0.000 0.806 74 E CB -0.191 29.552 29.700 0.073 0.000 0.750 74 E HN 0.437 nan 8.360 nan 0.000 0.458 75 A N 2.188 125.036 122.820 0.046 0.000 1.877 75 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 75 A C 2.009 179.618 177.584 0.042 0.000 1.186 75 A CA 1.477 53.525 52.037 0.018 0.000 0.620 75 A CB -0.461 18.503 19.000 -0.059 0.000 0.822 75 A HN 0.143 nan 8.150 nan 0.000 0.443 76 N N -0.413 118.305 118.700 0.030 0.000 2.120 76 N HA -0.171 4.568 4.740 -0.000 0.000 0.188 76 N C 1.798 177.349 175.510 0.069 0.000 1.024 76 N CA 1.549 54.618 53.050 0.033 0.000 0.852 76 N CB -0.379 38.111 38.487 0.006 0.000 1.003 76 N HN 0.770 nan 8.380 nan 0.000 0.424 77 E N 0.406 120.657 120.200 0.086 0.000 2.051 77 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 77 E C 1.361 178.115 176.600 0.257 0.000 0.991 77 E CA 1.484 57.959 56.400 0.125 0.000 0.799 77 E CB 0.043 29.858 29.700 0.192 0.000 0.748 77 E HN 0.223 nan 8.360 nan 0.000 0.449 78 T N 0.933 115.668 114.554 0.301 0.000 2.685 78 T HA -0.215 4.135 4.350 -0.000 0.000 0.268 78 T C 1.549 176.435 174.700 0.310 0.000 1.034 78 T CA 1.878 64.201 62.100 0.372 0.000 1.149 78 T CB -0.308 68.770 68.868 0.351 0.000 0.860 78 T HN 0.318 nan 8.240 nan 0.000 0.449 79 E N -0.349 119.973 120.200 0.202 0.000 2.150 79 E HA -0.102 4.248 4.350 -0.000 0.000 0.193 79 E C 1.841 178.535 176.600 0.156 0.000 0.985 79 E CA 0.789 57.287 56.400 0.164 0.000 0.814 79 E CB -0.233 29.525 29.700 0.096 0.000 0.752 79 E HN 0.633 nan 8.360 nan 0.000 0.466 80 Y N -0.216 120.065 120.300 -0.031 0.000 2.114 80 Y HA -0.249 4.301 4.550 -0.000 0.000 0.284 80 Y C 1.556 177.356 175.900 -0.166 0.000 1.143 80 Y CA 1.656 59.645 58.100 -0.184 0.000 1.135 80 Y CB -0.487 37.729 38.460 -0.407 0.000 0.980 80 Y HN 0.055 nan 8.280 nan 0.000 0.499 81 W N 0.425 121.755 121.300 0.051 0.000 2.338 81 W HA -0.198 4.462 4.660 -0.000 0.000 0.304 81 W C 2.338 178.842 176.519 -0.026 0.000 1.212 81 W CA 1.232 58.550 57.345 -0.046 0.000 1.264 81 W CB -0.622 28.891 29.460 0.087 0.000 1.142 81 W HN 0.079 nan 8.180 nan 0.000 0.512 82 L N 0.095 121.492 121.223 0.291 0.000 2.042 82 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 82 L C 2.481 179.514 176.870 0.271 0.000 1.076 82 L CA 1.751 56.790 54.840 0.332 0.000 0.749 82 L CB -0.877 41.407 42.059 0.375 0.000 0.893 82 L HN 0.092 nan 8.230 nan 0.000 0.432 83 E N 0.301 120.591 120.200 0.151 0.000 2.077 83 E HA -0.278 4.072 4.350 -0.000 0.000 0.193 83 E C 2.206 178.682 176.600 -0.206 0.000 0.989 83 E CA 1.172 57.512 56.400 -0.100 0.000 0.800 83 E CB -0.030 29.626 29.700 -0.073 0.000 0.746 83 E HN 0.250 nan 8.360 nan 0.000 0.452 84 L N 0.852 121.926 121.223 -0.249 0.000 2.083 84 L HA -0.132 4.207 4.340 -0.000 0.000 0.209 84 L C 2.073 178.935 176.870 -0.013 0.000 1.083 84 L CA 1.475 56.202 54.840 -0.187 0.000 0.752 84 L CB -0.375 41.509 42.059 -0.292 0.000 0.899 84 L HN 0.241 nan 8.230 nan 0.000 0.433 85 L N -1.396 119.860 121.223 0.056 0.000 2.056 85 L HA -0.188 4.152 4.340 -0.000 0.000 0.207 85 L C 2.414 179.354 176.870 0.117 0.000 1.078 85 L CA 0.922 55.852 54.840 0.150 0.000 0.749 85 L CB -0.485 41.680 42.059 0.176 0.000 0.901 85 L HN 0.312 nan 8.230 nan 0.000 0.433 86 I N -0.431 120.123 120.570 -0.026 0.000 2.286 86 I HA -0.179 3.991 4.170 -0.000 0.000 0.245 86 I C 2.621 178.672 176.117 -0.110 0.000 1.104 86 I CA 1.354 62.585 61.300 -0.115 0.000 1.397 86 I CB -0.438 37.314 38.000 -0.414 0.000 1.072 86 I HN 0.091 nan 8.210 nan 0.000 0.417 87 R N 0.154 120.576 120.500 -0.130 0.000 2.152 87 R HA -0.060 4.280 4.340 -0.000 0.000 0.232 87 R C 1.730 178.011 176.300 -0.030 0.000 1.117 87 R CA 1.653 57.699 56.100 -0.090 0.000 0.981 87 R CB -1.443 28.800 30.300 -0.096 0.000 0.870 87 R HN 0.603 nan 8.270 nan 0.000 0.451 88 T N -2.679 111.891 114.554 0.027 0.000 3.145 88 T HA 0.202 4.552 4.350 -0.000 0.000 0.255 88 T C 0.128 174.804 174.700 -0.039 0.000 1.039 88 T CA -0.275 61.860 62.100 0.059 0.000 0.928 88 T CB 0.129 69.122 68.868 0.208 0.000 1.029 88 T HN 0.264 nan 8.240 nan 0.000 0.554 89 E N -0.734 119.444 120.200 -0.037 0.000 3.070 89 E HA -0.244 4.105 4.350 -0.000 0.000 0.285 89 E C -0.297 176.218 176.600 -0.141 0.000 0.972 89 E CA 0.571 56.915 56.400 -0.093 0.000 0.915 89 E CB -2.163 27.456 29.700 -0.134 0.000 1.466 89 E HN 0.683 nan 8.360 nan 0.000 0.432 90 Y N -0.373 119.947 120.300 0.033 0.000 2.475 90 Y HA 0.159 4.708 4.550 -0.000 0.000 0.289 90 Y C 1.507 177.512 175.900 0.175 0.000 1.121 90 Y CA 1.149 59.287 58.100 0.063 0.000 1.257 90 Y CB 0.435 38.917 38.460 0.036 0.000 1.026 90 Y HN 0.233 nan 8.280 nan 0.000 0.555 91 I N -2.963 117.763 120.570 0.260 0.000 2.934 91 I HA 0.551 4.721 4.170 -0.000 0.000 0.306 91 I C 0.028 176.211 176.117 0.110 0.000 1.110 91 I CA -1.218 60.203 61.300 0.202 0.000 1.019 91 I CB 1.984 40.094 38.000 0.184 0.000 1.227 91 I HN -0.164 nan 8.210 nan 0.000 0.434 92 T N 0.104 114.701 114.554 0.071 0.000 2.828 92 T HA 0.280 4.630 4.350 -0.000 0.000 0.290 92 T C 0.907 175.656 174.700 0.081 0.000 1.019 92 T CA -0.254 61.876 62.100 0.051 0.000 1.031 92 T CB 1.521 70.404 68.868 0.024 0.000 1.001 92 T HN 0.880 nan 8.240 nan 0.000 0.531 93 R N 0.541 121.082 120.500 0.068 0.000 2.096 93 R HA -0.112 4.228 4.340 -0.000 0.000 0.235 93 R C 2.291 178.672 176.300 0.135 0.000 1.127 93 R CA 2.176 58.343 56.100 0.111 0.000 0.968 93 R CB -0.820 29.520 30.300 0.067 0.000 0.861 93 R HN 0.935 nan 8.270 nan 0.000 0.440 94 E N -0.130 120.112 120.200 0.071 0.000 2.051 94 E HA -0.238 4.112 4.350 -0.000 0.000 0.192 94 E C 1.968 178.589 176.600 0.034 0.000 0.991 94 E CA 1.501 57.927 56.400 0.042 0.000 0.799 94 E CB -0.028 29.681 29.700 0.015 0.000 0.748 94 E HN 0.500 nan 8.360 nan 0.000 0.449 95 Q N -0.752 119.066 119.800 0.029 0.000 2.061 95 Q HA -0.236 4.104 4.340 -0.000 0.000 0.204 95 Q C 2.066 178.102 176.000 0.061 0.000 0.984 95 Q CA 1.848 57.655 55.803 0.006 0.000 0.846 95 Q CB -0.354 28.364 28.738 -0.033 0.000 0.902 95 Q HN 0.433 nan 8.270 nan 0.000 0.421 96 Y N 1.689 121.993 120.300 0.008 0.000 2.097 96 Y HA -0.256 4.294 4.550 -0.000 0.000 0.282 96 Y C 1.857 177.778 175.900 0.035 0.000 1.152 96 Y CA 1.966 60.085 58.100 0.031 0.000 1.136 96 Y CB -0.107 38.371 38.460 0.030 0.000 0.975 96 Y HN 0.095 nan 8.280 nan 0.000 0.498 97 E N -0.789 119.361 120.200 -0.083 0.000 2.077 97 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 97 E C 2.442 178.955 176.600 -0.144 0.000 0.989 97 E CA 1.237 57.533 56.400 -0.174 0.000 0.800 97 E CB -0.337 29.363 29.700 -0.001 0.000 0.746 97 E HN 0.421 nan 8.360 nan 0.000 0.452 98 S N 0.702 116.361 115.700 -0.068 0.000 2.351 98 S HA -0.163 4.307 4.470 -0.000 0.000 0.220 98 S C 2.021 176.605 174.600 -0.026 0.000 1.035 98 S CA 1.109 59.286 58.200 -0.039 0.000 1.031 98 S CB -0.211 62.977 63.200 -0.020 0.000 0.928 98 S HN 0.171 nan 8.310 nan 0.000 0.433 99 I N 1.500 122.057 120.570 -0.021 0.000 2.252 99 I HA -0.139 4.031 4.170 -0.000 0.000 0.245 99 I C 2.488 178.650 176.117 0.075 0.000 1.102 99 I CA 1.461 62.805 61.300 0.074 0.000 1.385 99 I CB -0.572 37.466 38.000 0.063 0.000 1.064 99 I HN 0.367 nan 8.210 nan 0.000 0.414 100 N N 1.264 119.867 118.700 -0.161 0.000 2.166 100 N HA -0.190 4.550 4.740 -0.000 0.000 0.186 100 N C 1.624 177.035 175.510 -0.166 0.000 1.019 100 N CA 1.389 54.295 53.050 -0.241 0.000 0.856 100 N CB -0.092 38.002 38.487 -0.655 0.000 0.993 100 N HN 0.180 nan 8.380 nan 0.000 0.426 101 N N 0.720 119.333 118.700 -0.145 0.000 2.104 101 N HA -0.133 4.607 4.740 -0.000 0.000 0.190 101 N C 0.834 176.292 175.510 -0.087 0.000 1.024 101 N CA 1.156 54.147 53.050 -0.097 0.000 0.853 101 N CB -0.473 37.973 38.487 -0.068 0.000 1.008 101 N HN 0.378 nan 8.380 nan 0.000 0.424 102 D N -0.444 119.929 120.400 -0.044 0.000 2.144 102 D HA -0.054 4.586 4.640 -0.000 0.000 0.200 102 D C 1.930 178.024 176.300 -0.344 0.000 0.978 102 D CA 0.673 54.639 54.000 -0.058 0.000 0.833 102 D CB -0.406 40.501 40.800 0.179 0.000 0.961 102 D HN 0.079 nan 8.370 nan 0.000 0.470 103 S N -0.272 115.163 115.700 -0.442 0.000 2.355 103 S HA -0.138 4.332 4.470 -0.000 0.000 0.222 103 S C 2.096 176.464 174.600 -0.387 0.000 1.031 103 S CA 2.131 59.873 58.200 -0.763 0.000 0.993 103 S CB -0.404 62.581 63.200 -0.359 0.000 0.859 103 S HN 0.464 nan 8.310 nan 0.000 0.453 104 T N -0.511 113.912 114.554 -0.218 0.000 2.867 104 T HA -0.020 4.330 4.350 -0.000 0.000 0.268 104 T C 1.696 176.318 174.700 -0.129 0.000 1.057 104 T CA 1.487 63.503 62.100 -0.140 0.000 1.136 104 T CB -0.586 68.226 68.868 -0.093 0.000 0.874 104 T HN 0.597 nan 8.240 nan 0.000 0.466 105 E N 1.089 121.206 120.200 -0.138 0.000 2.070 105 E HA -0.167 4.183 4.350 -0.000 0.000 0.197 105 E C 2.067 178.596 176.600 -0.118 0.000 1.004 105 E CA 1.583 57.918 56.400 -0.108 0.000 0.805 105 E CB -0.417 29.226 29.700 -0.096 0.000 0.744 105 E HN 0.665 nan 8.360 nan 0.000 0.451 106 I N 1.047 121.509 120.570 -0.179 0.000 2.226 106 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 106 I C 1.989 178.033 176.117 -0.122 0.000 1.100 106 I CA 1.122 62.325 61.300 -0.163 0.000 1.374 106 I CB -0.403 37.451 38.000 -0.244 0.000 1.057 106 I HN 0.157 nan 8.210 nan 0.000 0.413 107 N N 1.242 119.869 118.700 -0.123 0.000 2.061 107 N HA -0.207 4.533 4.740 -0.000 0.000 0.193 107 N C 1.707 177.180 175.510 -0.062 0.000 1.030 107 N CA 1.436 54.437 53.050 -0.082 0.000 0.856 107 N CB -0.246 38.200 38.487 -0.069 0.000 1.023 107 N HN 0.338 nan 8.380 nan 0.000 0.424 108 K N 0.305 120.669 120.400 -0.061 0.000 2.026 108 K HA -0.007 4.313 4.320 -0.000 0.000 0.208 108 K C 2.028 178.606 176.600 -0.037 0.000 1.048 108 K CA 0.865 57.126 56.287 -0.043 0.000 0.929 108 K CB -0.299 32.177 32.500 -0.041 0.000 0.713 108 K HN 0.145 nan 8.250 nan 0.000 0.439 109 L N 1.005 122.203 121.223 -0.042 0.000 2.046 109 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 109 L C 2.384 179.237 176.870 -0.028 0.000 1.077 109 L CA 1.055 55.877 54.840 -0.030 0.000 0.747 109 L CB -0.515 41.525 42.059 -0.032 0.000 0.896 109 L HN 0.172 nan 8.230 nan 0.000 0.432 110 L N -0.380 120.816 121.223 -0.044 0.000 2.017 110 L HA -0.246 4.094 4.340 -0.000 0.000 0.208 110 L C 2.514 179.360 176.870 -0.040 0.000 1.073 110 L CA 1.451 56.260 54.840 -0.052 0.000 0.745 110 L CB -0.422 41.596 42.059 -0.069 0.000 0.894 110 L HN 0.195 nan 8.230 nan 0.000 0.432 111 I N -0.854 119.695 120.570 -0.035 0.000 2.226 111 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 111 I C 2.615 178.725 176.117 -0.011 0.000 1.100 111 I CA 1.131 62.416 61.300 -0.024 0.000 1.374 111 I CB -0.238 37.748 38.000 -0.024 0.000 1.057 111 I HN 0.155 nan 8.210 nan 0.000 0.413 112 S N 0.670 116.365 115.700 -0.008 0.000 2.382 112 S HA -0.124 4.346 4.470 -0.000 0.000 0.228 112 S C 1.977 176.588 174.600 0.018 0.000 1.027 112 S CA 1.288 59.490 58.200 0.003 0.000 0.991 112 S CB -0.298 62.903 63.200 0.001 0.000 0.823 112 S HN 0.332 nan 8.310 nan 0.000 0.469 113 I N 0.994 121.577 120.570 0.022 0.000 2.202 113 I HA -0.140 4.030 4.170 -0.000 0.000 0.242 113 I C 1.980 178.139 176.117 0.070 0.000 1.091 113 I CA 1.135 62.470 61.300 0.059 0.000 1.368 113 I CB -0.312 37.730 38.000 0.069 0.000 1.058 113 I HN 0.236 nan 8.210 nan 0.000 0.410 114 I N 0.310 120.896 120.570 0.027 0.000 2.252 114 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 114 I C 2.037 178.174 176.117 0.033 0.000 1.102 114 I CA 1.298 62.611 61.300 0.023 0.000 1.385 114 I CB -0.194 37.794 38.000 -0.020 0.000 1.064 114 I HN 0.133 nan 8.210 nan 0.000 0.414 115 K N -0.253 120.159 120.400 0.020 0.000 2.373 115 K HA 0.164 4.484 4.320 -0.000 0.000 0.200 115 K C 1.455 178.064 176.600 0.017 0.000 1.054 115 K CA 0.869 57.165 56.287 0.015 0.000 1.065 115 K CB 0.558 33.061 32.500 0.005 0.000 0.886 115 K HN 0.386 nan 8.250 nan 0.000 0.546 116 T N -3.601 110.965 114.554 0.021 0.000 2.975 116 T HA 0.306 4.656 4.350 -0.000 0.000 0.261 116 T C 0.801 175.515 174.700 0.023 0.000 0.984 116 T CA 0.696 62.806 62.100 0.018 0.000 0.911 116 T CB 0.598 69.473 68.868 0.013 0.000 1.127 116 T HN 0.197 nan 8.240 nan 0.000 0.514 117 T N 0.000 114.576 114.554 0.037 0.000 3.816 117 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 117 T CA 0.000 nan 62.100 nan 0.000 1.349 117 T CB 0.000 nan 68.868 nan 0.000 0.612 117 T HN 0.000 nan 8.240 nan 0.000 0.658