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 2zop_1_D DATA FIRST_RESID 6 DATA SEQUENCE QVWAQKAYEK VREAAKGEGR GEYRDXALKL PVLVRQAGLS QALAFVDSRX DATA SEQUENCE KEAHKALGND LAQVLGYRDL RELAEAAREA ELLQYLRLTR EVLAAAEWFK DATA SEQUENCE RFAQALIE 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 175.814 176.000 -0.310 0.000 1.003 6 Q CA 0.000 55.646 55.803 -0.261 0.000 1.022 6 Q CB 0.000 28.642 28.738 -0.161 0.000 1.108 7 V N 0.705 120.412 119.914 -0.345 0.000 2.255 7 V HA -0.185 3.934 4.120 -0.000 0.000 0.247 7 V C 1.407 177.341 176.094 -0.266 0.000 1.051 7 V CA 2.357 64.441 62.300 -0.360 0.000 1.018 7 V CB -0.383 31.105 31.823 -0.557 0.000 0.641 7 V HN 0.593 nan 8.190 nan 0.000 0.445 8 W N -0.029 121.150 121.300 -0.202 0.000 2.418 8 W HA 0.083 4.743 4.660 -0.000 0.000 0.292 8 W C 2.774 179.044 176.519 -0.414 0.000 1.213 8 W CA 1.381 58.607 57.345 -0.199 0.000 1.283 8 W CB -1.442 27.988 29.460 -0.050 0.000 1.119 8 W HN 0.463 nan 8.180 nan 0.000 0.542 9 A N 0.752 123.154 122.820 -0.697 0.000 1.883 9 A HA -0.276 4.044 4.320 -0.000 0.000 0.217 9 A C 2.000 179.494 177.584 -0.149 0.000 1.186 9 A CA 2.094 53.642 52.037 -0.814 0.000 0.624 9 A CB -0.989 17.186 19.000 -1.375 0.000 0.822 9 A HN 0.366 nan 8.150 nan 0.000 0.444 10 Q N -0.332 119.359 119.800 -0.182 0.000 2.030 10 Q HA -0.211 4.128 4.340 -0.000 0.000 0.204 10 Q C 2.179 178.175 176.000 -0.007 0.000 0.986 10 Q CA 1.963 57.718 55.803 -0.082 0.000 0.843 10 Q CB -0.257 28.426 28.738 -0.092 0.000 0.904 10 Q HN 0.692 nan 8.270 nan 0.000 0.420 11 K N 0.386 120.787 120.400 0.001 0.000 2.057 11 K HA -0.100 4.220 4.320 -0.000 0.000 0.207 11 K C 2.153 178.740 176.600 -0.021 0.000 1.049 11 K CA 1.176 57.485 56.287 0.036 0.000 0.931 11 K CB -0.228 32.344 32.500 0.120 0.000 0.714 11 K HN 0.137 nan 8.250 nan 0.000 0.440 12 A N 1.284 124.057 122.820 -0.079 0.000 1.902 12 A HA -0.207 4.112 4.320 -0.000 0.000 0.217 12 A C 2.132 179.555 177.584 -0.268 0.000 1.181 12 A CA 1.345 53.113 52.037 -0.450 0.000 0.623 12 A CB -0.825 17.959 19.000 -0.360 0.000 0.818 12 A HN 0.450 nan 8.150 nan 0.000 0.443 13 Y N 1.126 121.231 120.300 -0.325 0.000 2.114 13 Y HA -0.259 4.291 4.550 -0.000 0.000 0.282 13 Y C 2.120 177.794 175.900 -0.376 0.000 1.165 13 Y CA 2.351 60.003 58.100 -0.747 0.000 1.148 13 Y CB -0.475 37.374 38.460 -1.017 0.000 0.972 13 Y HN 0.499 nan 8.280 nan 0.000 0.504 14 E N -0.094 119.825 120.200 -0.469 0.000 2.077 14 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 14 E C 2.158 178.586 176.600 -0.287 0.000 0.989 14 E CA 1.211 57.352 56.400 -0.433 0.000 0.800 14 E CB -0.055 29.546 29.700 -0.165 0.000 0.746 14 E HN 0.329 nan 8.360 nan 0.000 0.452 15 K N 0.592 120.908 120.400 -0.140 0.000 2.009 15 K HA -0.129 4.191 4.320 -0.000 0.000 0.210 15 K C 2.281 178.862 176.600 -0.031 0.000 1.049 15 K CA 0.923 57.224 56.287 0.023 0.000 0.929 15 K CB -0.782 31.894 32.500 0.293 0.000 0.714 15 K HN 0.074 nan 8.250 nan 0.000 0.440 16 V N 2.311 122.205 119.914 -0.034 0.000 2.343 16 V HA -0.216 3.904 4.120 -0.000 0.000 0.247 16 V C 2.695 178.683 176.094 -0.178 0.000 1.051 16 V CA 1.695 63.993 62.300 -0.003 0.000 1.036 16 V CB -0.540 31.363 31.823 0.134 0.000 0.654 16 V HN 0.337 nan 8.190 nan 0.000 0.451 17 R N 0.697 120.999 120.500 -0.330 0.000 2.091 17 R HA -0.205 4.134 4.340 -0.000 0.000 0.238 17 R C 2.120 178.279 176.300 -0.235 0.000 1.136 17 R CA 2.245 58.138 56.100 -0.345 0.000 0.959 17 R CB -0.363 29.576 30.300 -0.601 0.000 0.856 17 R HN 0.678 nan 8.270 nan 0.000 0.437 18 E N -0.009 120.057 120.200 -0.224 0.000 2.072 18 E HA -0.102 4.247 4.350 -0.000 0.000 0.191 18 E C 2.010 178.493 176.600 -0.195 0.000 0.985 18 E CA 1.114 57.412 56.400 -0.169 0.000 0.801 18 E CB -0.151 29.472 29.700 -0.128 0.000 0.750 18 E HN 0.461 nan 8.360 nan 0.000 0.452 19 A N 1.605 124.243 122.820 -0.303 0.000 1.972 19 A HA -0.043 4.277 4.320 -0.000 0.000 0.219 19 A C 2.359 179.756 177.584 -0.310 0.000 1.169 19 A CA 1.404 53.152 52.037 -0.482 0.000 0.635 19 A CB -0.503 17.733 19.000 -1.273 0.000 0.810 19 A HN 0.269 nan 8.150 nan 0.000 0.446 20 A N -0.599 122.093 122.820 -0.214 0.000 2.216 20 A HA -0.034 4.286 4.320 -0.000 0.000 0.214 20 A C 1.826 179.361 177.584 -0.081 0.000 1.160 20 A CA 1.443 53.416 52.037 -0.106 0.000 0.725 20 A CB -0.321 18.642 19.000 -0.063 0.000 0.784 20 A HN 0.551 nan 8.150 nan 0.000 0.472 21 K N -0.568 119.771 120.400 -0.101 0.000 2.367 21 K HA 0.168 4.488 4.320 -0.000 0.000 0.194 21 K C 1.002 177.565 176.600 -0.061 0.000 1.027 21 K CA 0.306 56.550 56.287 -0.071 0.000 1.075 21 K CB 0.460 32.915 32.500 -0.074 0.000 0.845 21 K HN 0.393 nan 8.250 nan 0.000 0.529 22 G N 0.439 109.194 108.800 -0.075 0.000 2.488 22 G HA2 0.041 4.000 3.960 -0.000 0.000 0.318 22 G HA3 0.041 4.000 3.960 -0.000 0.000 0.318 22 G C 0.197 175.079 174.900 -0.030 0.000 1.188 22 G CA -0.332 44.736 45.100 -0.053 0.000 0.944 22 G HN -0.015 nan 8.290 nan 0.000 0.495 23 E N 0.139 120.329 120.200 -0.017 0.000 2.106 23 E HA -0.019 4.331 4.350 -0.000 0.000 0.192 23 E C 2.269 178.874 176.600 0.009 0.000 0.984 23 E CA 1.337 57.734 56.400 -0.004 0.000 0.806 23 E CB -0.497 29.200 29.700 -0.004 0.000 0.750 23 E HN 0.468 nan 8.360 nan 0.000 0.458 24 G N 0.776 109.584 108.800 0.012 0.000 3.340 24 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.240 24 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.240 24 G C 0.973 175.922 174.900 0.082 0.000 1.327 24 G CA 0.230 45.355 45.100 0.041 0.000 1.170 24 G HN 0.316 nan 8.290 nan 0.000 0.520 25 R N -0.392 120.139 120.500 0.052 0.000 2.097 25 R HA -0.067 4.273 4.340 -0.000 0.000 0.236 25 R C 2.534 178.918 176.300 0.140 0.000 1.135 25 R CA 1.571 57.712 56.100 0.069 0.000 0.934 25 R CB -1.077 29.242 30.300 0.032 0.000 0.846 25 R HN 0.114 nan 8.270 nan 0.000 0.431 26 G N 0.998 109.864 108.800 0.110 0.000 2.469 26 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.219 26 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.219 26 G C 1.215 176.210 174.900 0.159 0.000 1.150 26 G CA 1.205 46.376 45.100 0.119 0.000 0.763 26 G HN 0.543 nan 8.290 nan 0.000 0.561 27 E N -0.897 119.417 120.200 0.190 0.000 2.072 27 E HA -0.105 4.245 4.350 -0.000 0.000 0.191 27 E C 2.099 178.890 176.600 0.319 0.000 0.985 27 E CA 0.783 57.353 56.400 0.283 0.000 0.801 27 E CB -0.273 29.581 29.700 0.258 0.000 0.750 27 E HN 0.586 nan 8.360 nan 0.000 0.452 28 Y N 1.764 122.159 120.300 0.159 0.000 2.165 28 Y HA -0.247 4.303 4.550 -0.000 0.000 0.286 28 Y C 2.484 178.454 175.900 0.117 0.000 1.155 28 Y CA 1.803 59.986 58.100 0.138 0.000 1.164 28 Y CB 0.082 38.609 38.460 0.111 0.000 0.978 28 Y HN -0.159 nan 8.280 nan 0.000 0.513 29 R N 0.704 121.391 120.500 0.312 0.000 2.066 29 R HA -0.113 4.227 4.340 -0.000 0.000 0.232 29 R C 0.321 176.675 176.300 0.090 0.000 1.131 29 R CA 1.346 57.571 56.100 0.208 0.000 0.955 29 R CB -0.451 29.959 30.300 0.183 0.000 0.851 29 R HN 0.280 nan 8.270 nan 0.000 0.432 33 L N 0.045 121.258 121.223 -0.017 0.000 2.217 33 L HA 0.016 4.356 4.340 -0.000 0.000 0.211 33 L C 2.256 179.095 176.870 -0.052 0.000 1.107 33 L CA 1.812 56.640 54.840 -0.020 0.000 0.783 33 L CB -0.215 41.841 42.059 -0.005 0.000 0.919 33 L HN 0.412 nan 8.230 nan 0.000 0.442 34 K N 0.446 120.803 120.400 -0.072 0.000 2.284 34 K HA -0.034 4.286 4.320 -0.000 0.000 0.198 34 K C 1.828 178.355 176.600 -0.121 0.000 1.048 34 K CA 0.420 56.647 56.287 -0.101 0.000 0.987 34 K CB -0.062 32.369 32.500 -0.115 0.000 0.800 34 K HN -0.040 nan 8.250 nan 0.000 0.486 35 L N 1.578 122.735 121.223 -0.111 0.000 1.997 35 L HA -0.096 4.244 4.340 -0.000 0.000 0.216 35 L C -1.243 175.558 176.870 -0.115 0.000 1.074 35 L CA 2.055 56.825 54.840 -0.117 0.000 0.763 35 L CB -1.142 40.840 42.059 -0.128 0.000 0.890 35 L HN 0.130 nan 8.230 nan 0.000 0.434 36 P HA -0.179 nan 4.420 nan 0.000 0.215 36 P C 2.037 179.278 177.300 -0.099 0.000 1.163 36 P CA 1.883 64.924 63.100 -0.097 0.000 0.894 36 P CB -0.079 31.568 31.700 -0.088 0.000 0.791 37 V N -0.844 119.010 119.914 -0.101 0.000 2.407 37 V HA -0.214 3.906 4.120 -0.000 0.000 0.248 37 V C 2.461 178.484 176.094 -0.118 0.000 1.055 37 V CA 1.522 63.761 62.300 -0.101 0.000 1.049 37 V CB -1.248 30.515 31.823 -0.099 0.000 0.662 37 V HN 0.085 nan 8.190 nan 0.000 0.455 38 L N -0.448 120.686 121.223 -0.148 0.000 2.017 38 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 38 L C 2.507 179.303 176.870 -0.123 0.000 1.073 38 L CA 1.289 56.024 54.840 -0.176 0.000 0.745 38 L CB -0.649 41.265 42.059 -0.241 0.000 0.894 38 L HN 0.213 nan 8.230 nan 0.000 0.432 39 V N -0.174 119.674 119.914 -0.109 0.000 2.295 39 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 39 V C 2.615 178.661 176.094 -0.080 0.000 1.049 39 V CA 1.743 63.987 62.300 -0.093 0.000 1.024 39 V CB -0.654 31.104 31.823 -0.107 0.000 0.648 39 V HN 0.421 nan 8.190 nan 0.000 0.447 40 R N -0.494 119.958 120.500 -0.080 0.000 2.075 40 R HA -0.139 4.201 4.340 -0.000 0.000 0.232 40 R C 2.426 178.694 176.300 -0.053 0.000 1.126 40 R CA 1.256 57.318 56.100 -0.064 0.000 0.963 40 R CB -0.296 29.965 30.300 -0.064 0.000 0.858 40 R HN 0.488 nan 8.270 nan 0.000 0.435 41 Q N -0.169 119.593 119.800 -0.063 0.000 2.089 41 Q HA 0.061 4.401 4.340 -0.000 0.000 0.195 41 Q C 1.813 177.785 176.000 -0.047 0.000 0.963 41 Q CA 1.565 57.334 55.803 -0.056 0.000 0.834 41 Q CB 0.012 28.707 28.738 -0.071 0.000 0.906 41 Q HN 0.297 nan 8.270 nan 0.000 0.452 42 A N -0.237 122.549 122.820 -0.056 0.000 2.267 42 A HA 0.481 4.801 4.320 -0.000 0.000 0.213 42 A C 0.749 178.332 177.584 -0.003 0.000 1.192 42 A CA 0.806 52.821 52.037 -0.037 0.000 0.851 42 A CB 0.032 18.997 19.000 -0.059 0.000 0.881 42 A HN 0.342 nan 8.150 nan 0.000 0.494 43 G N -1.642 107.157 108.800 -0.002 0.000 2.690 43 G HA2 0.022 3.981 3.960 -0.000 0.000 0.686 43 G HA3 0.022 3.981 3.960 -0.000 0.000 0.686 43 G C 0.206 175.121 174.900 0.024 0.000 1.277 43 G CA -0.189 44.937 45.100 0.043 0.000 0.799 43 G HN 0.913 nan 8.290 nan 0.000 0.613 44 L N 1.293 122.513 121.223 -0.007 0.000 1.970 44 L HA 0.011 4.350 4.340 -0.000 0.000 0.212 44 L C 2.903 179.792 176.870 0.031 0.000 1.071 44 L CA 3.394 58.186 54.840 -0.080 0.000 0.751 44 L CB -0.972 40.880 42.059 -0.346 0.000 0.889 44 L HN 0.852 nan 8.230 nan 0.000 0.432 45 S N -0.775 115.037 115.700 0.187 0.000 2.359 45 S HA -0.263 4.207 4.470 -0.000 0.000 0.224 45 S C 1.868 176.515 174.600 0.077 0.000 1.035 45 S CA 1.640 59.925 58.200 0.143 0.000 1.018 45 S CB -0.353 62.947 63.200 0.168 0.000 0.876 45 S HN 0.562 nan 8.310 nan 0.000 0.448 46 Q N 0.422 120.267 119.800 0.075 0.000 2.084 46 Q HA -0.078 4.262 4.340 -0.000 0.000 0.202 46 Q C 2.523 178.564 176.000 0.068 0.000 0.978 46 Q CA 1.380 57.218 55.803 0.058 0.000 0.844 46 Q CB -0.351 28.410 28.738 0.038 0.000 0.898 46 Q HN 0.607 nan 8.270 nan 0.000 0.426 47 A N 0.833 123.673 122.820 0.033 0.000 1.902 47 A HA -0.153 4.166 4.320 -0.000 0.000 0.217 47 A C 2.044 179.676 177.584 0.080 0.000 1.181 47 A CA 1.072 53.125 52.037 0.028 0.000 0.623 47 A CB -0.627 18.350 19.000 -0.039 0.000 0.818 47 A HN 0.284 nan 8.150 nan 0.000 0.443 48 L N -0.929 120.314 121.223 0.033 0.000 2.093 48 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 48 L C 3.034 179.923 176.870 0.030 0.000 1.085 48 L CA 0.994 55.841 54.840 0.011 0.000 0.755 48 L CB -0.592 41.452 42.059 -0.024 0.000 0.904 48 L HN 0.436 nan 8.230 nan 0.000 0.435 49 A N -0.270 122.580 122.820 0.050 0.000 2.015 49 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 49 A C 2.137 179.751 177.584 0.050 0.000 1.163 49 A CA 1.171 53.230 52.037 0.038 0.000 0.646 49 A CB -0.644 18.383 19.000 0.044 0.000 0.806 49 A HN 0.404 nan 8.150 nan 0.000 0.448 50 F N 0.617 120.548 119.950 -0.032 0.000 2.084 50 F HA -0.122 4.405 4.527 -0.000 0.000 0.296 50 F C 2.180 177.959 175.800 -0.035 0.000 1.111 50 F CA 1.978 59.958 58.000 -0.034 0.000 1.224 50 F CB -0.279 38.693 39.000 -0.046 0.000 0.991 50 F HN 0.015 nan 8.300 nan 0.000 0.471 51 V N 0.370 120.316 119.914 0.054 0.000 2.407 51 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 51 V C 2.201 178.230 176.094 -0.107 0.000 1.055 51 V CA 2.246 64.520 62.300 -0.043 0.000 1.049 51 V CB -0.745 31.085 31.823 0.012 0.000 0.662 51 V HN 0.428 nan 8.190 nan 0.000 0.455 52 D N -0.370 119.982 120.400 -0.079 0.000 2.312 52 D HA -0.083 4.556 4.640 -0.000 0.000 0.211 52 D C 2.143 178.384 176.300 -0.099 0.000 0.964 52 D CA 0.956 54.914 54.000 -0.070 0.000 0.877 52 D CB 0.313 41.087 40.800 -0.044 0.000 0.924 52 D HN 0.433 nan 8.370 nan 0.000 0.515 53 S N -0.143 115.457 115.700 -0.166 0.000 2.470 53 S HA 0.045 4.515 4.470 -0.000 0.000 0.225 53 S C 0.988 175.469 174.600 -0.198 0.000 1.006 53 S CA 0.012 58.103 58.200 -0.181 0.000 0.934 53 S CB 0.539 63.605 63.200 -0.223 0.000 0.778 53 S HN 0.130 nan 8.310 nan 0.000 0.517 57 E N 0.695 120.808 120.200 -0.145 0.000 2.110 57 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 57 E C 1.626 178.217 176.600 -0.016 0.000 0.988 57 E CA 1.953 58.317 56.400 -0.059 0.000 0.804 57 E CB -0.181 29.496 29.700 -0.039 0.000 0.745 57 E HN 0.587 nan 8.360 nan 0.000 0.458 58 A N -0.127 122.664 122.820 -0.048 0.000 2.067 58 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 58 A C 1.589 179.288 177.584 0.192 0.000 1.158 58 A CA 1.329 53.418 52.037 0.087 0.000 0.661 58 A CB -0.627 18.415 19.000 0.070 0.000 0.801 58 A HN 0.391 nan 8.150 nan 0.000 0.452 59 H N -0.564 118.525 119.070 0.031 0.000 2.343 59 H HA 0.036 4.592 4.556 -0.000 0.000 0.303 59 H C 1.901 177.199 175.328 -0.050 0.000 1.068 59 H CA 1.109 57.145 56.048 -0.021 0.000 1.359 59 H CB 0.063 29.798 29.762 -0.045 0.000 1.402 59 H HN 0.382 nan 8.280 nan 0.000 0.515 60 K N 0.862 121.316 120.400 0.090 0.000 2.211 60 K HA -0.045 4.275 4.320 -0.000 0.000 0.203 60 K C 2.401 179.019 176.600 0.030 0.000 1.050 60 K CA 0.687 56.989 56.287 0.025 0.000 0.945 60 K CB 0.031 32.534 32.500 0.005 0.000 0.732 60 K HN 0.194 nan 8.250 nan 0.000 0.451 61 A N 2.152 125.024 122.820 0.086 0.000 1.908 61 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 61 A C 2.064 179.733 177.584 0.142 0.000 1.181 61 A CA 1.130 53.261 52.037 0.157 0.000 0.627 61 A CB -0.615 18.546 19.000 0.268 0.000 0.818 61 A HN 0.245 nan 8.150 nan 0.000 0.445 62 L N -0.052 121.142 121.223 -0.047 0.000 2.012 62 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 62 L C 2.349 179.036 176.870 -0.305 0.000 1.073 62 L CA 2.648 57.232 54.840 -0.426 0.000 0.748 62 L CB -1.674 39.987 42.059 -0.663 0.000 0.891 62 L HN 0.402 nan 8.230 nan 0.000 0.431 63 G N -0.142 108.548 108.800 -0.183 0.000 2.418 63 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.217 63 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.217 63 G C 1.380 176.218 174.900 -0.104 0.000 1.158 63 G CA 0.620 45.626 45.100 -0.157 0.000 0.771 63 G HN 0.431 nan 8.290 nan 0.000 0.545 64 N N 1.179 119.860 118.700 -0.033 0.000 2.188 64 N HA -0.080 4.660 4.740 -0.000 0.000 0.184 64 N C 1.710 177.249 175.510 0.048 0.000 1.018 64 N CA 1.211 54.272 53.050 0.019 0.000 0.858 64 N CB -0.293 38.221 38.487 0.046 0.000 0.989 64 N HN 0.190 nan 8.380 nan 0.000 0.426 65 D N 1.137 121.575 120.400 0.063 0.000 2.117 65 D HA -0.110 4.530 4.640 -0.000 0.000 0.197 65 D C 2.016 178.391 176.300 0.124 0.000 0.987 65 D CA 0.243 54.345 54.000 0.170 0.000 0.829 65 D CB -0.285 40.726 40.800 0.352 0.000 0.961 65 D HN 0.098 nan 8.370 nan 0.000 0.460 66 L N 1.100 122.179 121.223 -0.240 0.000 1.994 66 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 66 L C 2.149 179.022 176.870 0.005 0.000 1.071 66 L CA 1.892 56.543 54.840 -0.314 0.000 0.745 66 L CB -1.210 40.531 42.059 -0.531 0.000 0.892 66 L HN -0.036 nan 8.230 nan 0.000 0.431 67 A N -0.459 122.368 122.820 0.011 0.000 1.917 67 A HA -0.284 4.036 4.320 -0.000 0.000 0.219 67 A C 2.108 179.835 177.584 0.237 0.000 1.182 67 A CA 1.969 54.083 52.037 0.129 0.000 0.633 67 A CB -0.539 18.507 19.000 0.076 0.000 0.819 67 A HN 0.695 nan 8.150 nan 0.000 0.448 68 Q N -0.725 119.185 119.800 0.183 0.000 2.079 68 Q HA -0.087 4.253 4.340 -0.000 0.000 0.200 68 Q C 2.081 178.201 176.000 0.199 0.000 0.974 68 Q CA 1.475 57.384 55.803 0.177 0.000 0.840 68 Q CB -0.320 28.509 28.738 0.153 0.000 0.898 68 Q HN 0.488 nan 8.270 nan 0.000 0.430 69 V N 1.219 121.290 119.914 0.263 0.000 2.594 69 V HA -0.209 3.911 4.120 -0.000 0.000 0.253 69 V C 1.869 178.165 176.094 0.336 0.000 1.069 69 V CA 1.342 63.835 62.300 0.323 0.000 1.082 69 V CB -0.323 31.779 31.823 0.466 0.000 0.680 69 V HN 0.368 nan 8.190 nan 0.000 0.469 70 L N -0.108 121.284 121.223 0.281 0.000 2.592 70 L HA 0.316 4.655 4.340 -0.000 0.000 0.227 70 L C 1.601 178.543 176.870 0.119 0.000 1.127 70 L CA 0.843 55.859 54.840 0.294 0.000 0.884 70 L CB -0.159 42.087 42.059 0.312 0.000 1.065 70 L HN 0.539 nan 8.230 nan 0.000 0.457 71 G N -0.967 107.865 108.800 0.052 0.000 2.134 71 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.209 71 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.209 71 G C -0.266 174.444 174.900 -0.316 0.000 0.993 71 G CA -0.479 44.540 45.100 -0.136 0.000 0.669 71 G HN 0.226 nan 8.290 nan 0.000 0.519 72 Y N -0.659 119.682 120.300 0.069 0.000 2.528 72 Y HA 0.683 5.232 4.550 -0.000 0.000 0.335 72 Y C 1.735 177.662 175.900 0.046 0.000 1.093 72 Y CA -1.221 56.909 58.100 0.050 0.000 1.134 72 Y CB 0.782 39.265 38.460 0.039 0.000 1.253 72 Y HN -0.116 nan 8.280 nan 0.000 0.478 73 R N 1.004 121.629 120.500 0.209 0.000 2.081 73 R HA -0.067 4.273 4.340 -0.000 0.000 0.235 73 R C -0.303 176.065 176.300 0.114 0.000 1.131 73 R CA 1.745 57.920 56.100 0.125 0.000 0.960 73 R CB -0.592 29.767 30.300 0.100 0.000 0.856 73 R HN 0.962 nan 8.270 nan 0.000 0.436 74 D N -2.982 117.490 120.400 0.119 0.000 2.769 74 D HA -0.087 4.553 4.640 -0.000 0.000 0.309 74 D C 0.605 176.926 176.300 0.036 0.000 1.315 74 D CA -0.650 53.394 54.000 0.073 0.000 0.780 74 D CB 0.259 41.088 40.800 0.049 0.000 1.312 74 D HN -0.128 nan 8.370 nan 0.000 0.437 75 L N 0.990 122.214 121.223 0.002 0.000 2.051 75 L HA -0.146 4.194 4.340 -0.000 0.000 0.214 75 L C 2.372 179.209 176.870 -0.054 0.000 1.076 75 L CA 2.151 56.967 54.840 -0.040 0.000 0.758 75 L CB -0.830 41.204 42.059 -0.040 0.000 0.890 75 L HN 0.448 nan 8.230 nan 0.000 0.433 76 R N -0.060 120.423 120.500 -0.028 0.000 2.091 76 R HA -0.175 4.165 4.340 -0.000 0.000 0.238 76 R C 2.332 178.608 176.300 -0.040 0.000 1.136 76 R CA 1.681 57.764 56.100 -0.028 0.000 0.959 76 R CB -0.627 29.668 30.300 -0.009 0.000 0.856 76 R HN 0.602 nan 8.270 nan 0.000 0.437 77 E N -0.152 120.034 120.200 -0.024 0.000 2.150 77 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 77 E C 1.657 178.133 176.600 -0.207 0.000 0.985 77 E CA 0.702 57.091 56.400 -0.019 0.000 0.814 77 E CB 0.001 29.765 29.700 0.108 0.000 0.752 77 E HN 0.134 nan 8.360 nan 0.000 0.466 78 L N 0.792 121.813 121.223 -0.336 0.000 2.027 78 L HA -0.062 4.278 4.340 -0.000 0.000 0.206 78 L C 2.215 178.872 176.870 -0.355 0.000 1.074 78 L CA 2.234 56.688 54.840 -0.644 0.000 0.745 78 L CB -0.814 40.990 42.059 -0.424 0.000 0.898 78 L HN 0.099 nan 8.230 nan 0.000 0.433 79 A N -0.651 122.057 122.820 -0.186 0.000 1.940 79 A HA -0.256 4.064 4.320 -0.000 0.000 0.219 79 A C 2.250 179.793 177.584 -0.067 0.000 1.176 79 A CA 1.774 53.753 52.037 -0.097 0.000 0.631 79 A CB -0.755 18.211 19.000 -0.057 0.000 0.814 79 A HN 0.593 nan 8.150 nan 0.000 0.446 80 E N 0.378 120.534 120.200 -0.073 0.000 2.106 80 E HA -0.039 4.311 4.350 -0.000 0.000 0.192 80 E C 1.934 178.520 176.600 -0.023 0.000 0.984 80 E CA 1.572 57.953 56.400 -0.033 0.000 0.806 80 E CB -0.488 29.203 29.700 -0.016 0.000 0.750 80 E HN 0.456 nan 8.360 nan 0.000 0.458 81 A N 0.688 123.466 122.820 -0.069 0.000 1.930 81 A HA 0.020 4.340 4.320 -0.000 0.000 0.217 81 A C 2.418 180.014 177.584 0.020 0.000 1.175 81 A CA 1.864 53.889 52.037 -0.020 0.000 0.627 81 A CB -0.899 18.055 19.000 -0.076 0.000 0.815 81 A HN 0.390 nan 8.150 nan 0.000 0.443 82 A N -0.012 122.808 122.820 0.000 0.000 1.873 82 A HA -0.138 4.182 4.320 -0.000 0.000 0.215 82 A C 2.252 179.943 177.584 0.178 0.000 1.186 82 A CA 1.370 53.488 52.037 0.135 0.000 0.616 82 A CB -0.464 18.601 19.000 0.107 0.000 0.823 82 A HN 0.538 nan 8.150 nan 0.000 0.442 83 R N -0.161 120.382 120.500 0.072 0.000 2.080 83 R HA -0.163 4.177 4.340 -0.000 0.000 0.236 83 R C 2.095 178.399 176.300 0.008 0.000 1.137 83 R CA 1.772 57.885 56.100 0.021 0.000 0.943 83 R CB -0.490 29.812 30.300 0.004 0.000 0.846 83 R HN 0.684 nan 8.270 nan 0.000 0.431 84 E N 0.800 121.015 120.200 0.025 0.000 2.150 84 E HA -0.015 4.335 4.350 -0.000 0.000 0.193 84 E C 0.539 177.162 176.600 0.038 0.000 0.985 84 E CA 0.287 56.701 56.400 0.024 0.000 0.814 84 E CB -0.052 29.667 29.700 0.032 0.000 0.752 84 E HN 0.275 nan 8.360 nan 0.000 0.466 85 A N 2.222 125.087 122.820 0.075 0.000 2.584 85 A HA -0.085 4.235 4.320 -0.000 0.000 0.239 85 A C 0.315 177.945 177.584 0.077 0.000 1.043 85 A CA 0.189 52.289 52.037 0.105 0.000 0.756 85 A CB 0.091 19.202 19.000 0.185 0.000 0.963 85 A HN 0.060 nan 8.150 nan 0.000 0.511 86 E N 1.072 121.314 120.200 0.069 0.000 2.397 86 E HA 0.272 4.622 4.350 -0.000 0.000 0.254 86 E C 1.184 177.827 176.600 0.072 0.000 1.231 86 E CA -0.228 56.198 56.400 0.044 0.000 0.954 86 E CB 0.280 30.004 29.700 0.040 0.000 1.024 86 E HN 0.538 nan 8.360 nan 0.000 0.481 87 L N 1.619 122.869 121.223 0.046 0.000 1.963 87 L HA -0.233 4.107 4.340 -0.000 0.000 0.220 87 L C 1.951 178.892 176.870 0.119 0.000 1.076 87 L CA 1.957 56.840 54.840 0.071 0.000 0.772 87 L CB -0.729 41.353 42.059 0.039 0.000 0.892 87 L HN 0.738 nan 8.230 nan 0.000 0.435 88 L N -1.099 120.174 121.223 0.084 0.000 2.042 88 L HA -0.280 4.060 4.340 -0.000 0.000 0.210 88 L C 2.692 179.618 176.870 0.093 0.000 1.076 88 L CA 1.746 56.634 54.840 0.079 0.000 0.749 88 L CB -0.683 41.410 42.059 0.058 0.000 0.893 88 L HN 0.470 nan 8.230 nan 0.000 0.432 89 Q N -1.112 118.749 119.800 0.102 0.000 2.061 89 Q HA -0.276 4.064 4.340 -0.000 0.000 0.204 89 Q C 2.145 178.220 176.000 0.125 0.000 0.984 89 Q CA 2.018 57.885 55.803 0.106 0.000 0.846 89 Q CB -0.461 28.342 28.738 0.108 0.000 0.902 89 Q HN 0.421 nan 8.270 nan 0.000 0.421 90 Y N 1.623 121.937 120.300 0.022 0.000 2.114 90 Y HA -0.250 4.300 4.550 -0.000 0.000 0.282 90 Y C 1.889 177.796 175.900 0.012 0.000 1.165 90 Y CA 1.545 59.652 58.100 0.012 0.000 1.148 90 Y CB -0.238 38.224 38.460 0.004 0.000 0.972 90 Y HN 0.019 nan 8.280 nan 0.000 0.504 91 L N -0.332 120.936 121.223 0.075 0.000 2.141 91 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 91 L C 2.658 179.506 176.870 -0.036 0.000 1.094 91 L CA 1.668 56.502 54.840 -0.010 0.000 0.763 91 L CB -0.581 41.514 42.059 0.059 0.000 0.908 91 L HN 0.177 nan 8.230 nan 0.000 0.437 92 R N 0.548 121.051 120.500 0.006 0.000 2.073 92 R HA -0.170 4.170 4.340 -0.000 0.000 0.229 92 R C 2.352 178.655 176.300 0.005 0.000 1.120 92 R CA 1.118 57.233 56.100 0.025 0.000 0.967 92 R CB -0.195 30.139 30.300 0.057 0.000 0.862 92 R HN 0.176 nan 8.270 nan 0.000 0.436 93 L N 0.942 122.151 121.223 -0.024 0.000 2.046 93 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 93 L C 1.865 178.659 176.870 -0.127 0.000 1.077 93 L CA 2.084 56.898 54.840 -0.042 0.000 0.747 93 L CB -0.757 41.266 42.059 -0.059 0.000 0.896 93 L HN 0.164 nan 8.230 nan 0.000 0.432 94 T N -0.134 114.285 114.554 -0.226 0.000 2.720 94 T HA -0.182 4.168 4.350 -0.000 0.000 0.268 94 T C 1.948 176.561 174.700 -0.145 0.000 1.037 94 T CA 1.720 63.672 62.100 -0.247 0.000 1.144 94 T CB -0.201 68.481 68.868 -0.309 0.000 0.864 94 T HN 0.413 nan 8.240 nan 0.000 0.444 95 R N 0.951 121.399 120.500 -0.088 0.000 2.081 95 R HA -0.059 4.281 4.340 -0.000 0.000 0.235 95 R C 2.488 178.751 176.300 -0.062 0.000 1.131 95 R CA 1.336 57.409 56.100 -0.045 0.000 0.960 95 R CB -0.250 30.057 30.300 0.012 0.000 0.856 95 R HN 0.557 nan 8.270 nan 0.000 0.436 96 E N 0.420 120.587 120.200 -0.056 0.000 2.047 96 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 96 E C 2.107 178.500 176.600 -0.345 0.000 0.987 96 E CA 1.188 57.498 56.400 -0.150 0.000 0.799 96 E CB -0.041 29.683 29.700 0.040 0.000 0.752 96 E HN 0.049 nan 8.360 nan 0.000 0.449 97 V N 1.305 121.091 119.914 -0.212 0.000 2.332 97 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 97 V C 2.263 178.230 176.094 -0.212 0.000 1.055 97 V CA 1.351 63.525 62.300 -0.211 0.000 1.038 97 V CB -0.325 31.396 31.823 -0.169 0.000 0.651 97 V HN 0.210 nan 8.190 nan 0.000 0.450 98 L N 0.328 121.444 121.223 -0.178 0.000 2.056 98 L HA -0.045 4.295 4.340 -0.000 0.000 0.207 98 L C 2.478 179.266 176.870 -0.136 0.000 1.078 98 L CA 2.225 56.982 54.840 -0.138 0.000 0.749 98 L CB -0.921 41.074 42.059 -0.107 0.000 0.901 98 L HN 0.245 nan 8.230 nan 0.000 0.433 99 A N -0.745 121.969 122.820 -0.176 0.000 1.877 99 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 99 A C 2.431 179.967 177.584 -0.080 0.000 1.186 99 A CA 1.884 53.858 52.037 -0.104 0.000 0.620 99 A CB -1.140 17.823 19.000 -0.060 0.000 0.822 99 A HN 0.501 nan 8.150 nan 0.000 0.443 100 A N -0.247 122.325 122.820 -0.413 0.000 1.898 100 A HA 0.194 4.514 4.320 -0.000 0.000 0.216 100 A C 2.494 180.206 177.584 0.213 0.000 1.181 100 A CA 1.995 53.915 52.037 -0.195 0.000 0.620 100 A CB -1.010 17.674 19.000 -0.527 0.000 0.819 100 A HN 1.093 nan 8.150 nan 0.000 0.442 101 A N -0.375 122.469 122.820 0.040 0.000 1.978 101 A HA -0.167 4.153 4.320 -0.000 0.000 0.220 101 A C 1.936 179.587 177.584 0.112 0.000 1.170 101 A CA 2.147 54.228 52.037 0.073 0.000 0.636 101 A CB -0.443 18.515 19.000 -0.071 0.000 0.810 101 A HN 0.527 nan 8.150 nan 0.000 0.448 102 E N -0.835 119.365 120.200 0.000 0.000 2.110 102 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 102 E C 1.585 178.077 176.600 -0.179 0.000 0.988 102 E CA 1.386 57.704 56.400 -0.137 0.000 0.804 102 E CB -0.381 29.154 29.700 -0.274 0.000 0.745 102 E HN 0.765 nan 8.360 nan 0.000 0.458 103 W N -0.822 120.485 121.300 0.011 0.000 2.388 103 W HA -0.039 4.621 4.660 0.000 0.000 0.294 103 W C 1.881 178.367 176.519 -0.054 0.000 1.212 103 W CA 0.559 57.845 57.345 -0.099 0.000 1.271 103 W CB -0.449 29.036 29.460 0.042 0.000 1.126 103 W HN 0.062 nan 8.180 nan 0.000 0.535 104 F N 0.745 120.853 119.950 0.264 0.000 2.134 104 F HA -0.198 4.329 4.527 -0.000 0.000 0.299 104 F C 2.529 178.417 175.800 0.146 0.000 1.097 104 F CA 2.005 60.151 58.000 0.245 0.000 1.264 104 F CB -0.772 38.308 39.000 0.134 0.000 1.001 104 F HN -0.240 nan 8.300 nan 0.000 0.479 105 K N 0.161 120.691 120.400 0.216 0.000 2.009 105 K HA -0.211 4.108 4.320 -0.000 0.000 0.210 105 K C 2.383 179.004 176.600 0.035 0.000 1.049 105 K CA 1.331 57.669 56.287 0.084 0.000 0.929 105 K CB -0.029 32.468 32.500 -0.006 0.000 0.714 105 K HN -0.016 nan 8.250 nan 0.000 0.440 106 R N 0.115 120.561 120.500 -0.089 0.000 2.080 106 R HA -0.129 4.211 4.340 -0.000 0.000 0.236 106 R C 2.361 178.632 176.300 -0.047 0.000 1.137 106 R CA 1.477 57.472 56.100 -0.175 0.000 0.943 106 R CB -1.091 28.948 30.300 -0.434 0.000 0.846 106 R HN 0.281 nan 8.270 nan 0.000 0.431 107 F N 0.801 120.848 119.950 0.162 0.000 2.171 107 F HA -0.043 4.484 4.527 -0.000 0.000 0.300 107 F C 2.513 178.406 175.800 0.154 0.000 1.090 107 F CA 0.797 58.904 58.000 0.178 0.000 1.293 107 F CB -1.058 38.063 39.000 0.201 0.000 1.013 107 F HN 0.074 nan 8.300 nan 0.000 0.486 108 A N -0.498 122.525 122.820 0.338 0.000 1.972 108 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 108 A C 2.181 179.880 177.584 0.192 0.000 1.169 108 A CA 1.511 53.717 52.037 0.282 0.000 0.635 108 A CB -0.721 18.457 19.000 0.297 0.000 0.810 108 A HN 0.445 nan 8.150 nan 0.000 0.446 109 Q N -0.898 118.990 119.800 0.147 0.000 2.079 109 Q HA -0.066 4.274 4.340 -0.000 0.000 0.200 109 Q C 2.410 178.474 176.000 0.107 0.000 0.974 109 Q CA 1.340 57.202 55.803 0.097 0.000 0.840 109 Q CB -0.280 28.488 28.738 0.049 0.000 0.898 109 Q HN 0.695 nan 8.270 nan 0.000 0.430 110 A N 0.417 123.325 122.820 0.146 0.000 1.898 110 A HA -0.029 4.291 4.320 -0.000 0.000 0.214 110 A C 1.852 179.527 177.584 0.150 0.000 1.183 110 A CA 0.767 52.895 52.037 0.152 0.000 0.622 110 A CB -0.244 18.881 19.000 0.209 0.000 0.824 110 A HN 0.259 nan 8.150 nan 0.000 0.444 111 L N -0.633 120.697 121.223 0.178 0.000 2.567 111 L HA 0.324 4.664 4.340 -0.000 0.000 0.225 111 L C -0.148 176.778 176.870 0.095 0.000 1.119 111 L CA 0.133 55.052 54.840 0.131 0.000 0.871 111 L CB -0.083 42.053 42.059 0.128 0.000 1.036 111 L HN 0.222 nan 8.230 nan 0.000 0.459 112 I N -0.724 119.910 120.570 0.107 0.000 2.608 112 I HA 0.487 4.657 4.170 -0.000 0.000 0.295 112 I C -0.342 175.823 176.117 0.079 0.000 1.049 112 I CA -0.452 60.901 61.300 0.089 0.000 1.063 112 I CB 2.200 40.270 38.000 0.116 0.000 1.248 112 I HN -0.094 nan 8.210 nan 0.000 0.424 113 E N 0.000 120.238 120.200 0.063 0.000 2.725 113 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 113 E CA 0.000 56.432 56.400 0.054 0.000 0.976 113 E CB 0.000 29.729 29.700 0.048 0.000 0.812 113 E HN 0.000 nan 8.360 nan 0.000 0.440