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 2z3r_1_A DATA FIRST_RESID -4 DATA SEQUENCE AMAISNWVNV ISDLKKIEDL IQSMHIDATL YTESDVHPSc KVTAMKcFLL DATA SEQUENCE ELQVISLESG DASIHDTVEN LIILANNSLS SXXXXTESGc KEcEELEEKN DATA SEQUENCE IKEFLQSFVH IVQMFIN 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 -4 A HA 0.000 nan 4.320 nan 0.000 0.244 -4 A C 0.000 177.582 177.584 -0.003 0.000 1.274 -4 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 -4 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 -3 M N 1.518 121.116 119.600 -0.003 0.000 2.239 -3 M HA 0.426 4.898 4.480 -0.014 0.000 0.348 -3 M C 0.645 176.943 176.300 -0.003 0.000 1.239 -3 M CA 0.594 55.894 55.300 -0.001 0.000 1.114 -3 M CB 0.793 33.393 32.600 -0.000 0.000 1.641 -3 M HN 1.150 nan 8.290 nan 0.000 0.453 -2 A N 6.750 129.570 122.820 -0.000 0.000 2.302 -2 A HA 0.570 4.882 4.320 -0.014 0.000 0.295 -2 A C -0.588 176.997 177.584 0.002 0.000 1.235 -2 A CA -0.491 51.545 52.037 -0.001 0.000 0.876 -2 A CB -0.281 18.720 19.000 0.002 0.000 1.133 -2 A HN 0.844 nan 8.150 nan 0.000 0.533 -1 I N 2.315 122.883 120.570 -0.003 0.000 2.354 -1 I HA 0.205 4.367 4.170 -0.014 0.000 0.292 -1 I C 0.897 177.012 176.117 -0.003 0.000 0.989 -1 I CA -0.409 60.892 61.300 0.002 0.000 1.188 -1 I CB 1.913 39.912 38.000 -0.002 0.000 1.342 -1 I HN 0.636 nan 8.210 nan 0.000 0.457 0 S N 4.741 120.454 115.700 0.021 0.000 2.558 0 S HA -0.021 4.441 4.470 -0.014 0.000 0.293 0 S C 1.360 175.938 174.600 -0.037 0.000 1.292 0 S CA -0.262 57.951 58.200 0.022 0.000 1.063 0 S CB 0.280 63.552 63.200 0.120 0.000 0.831 0 S HN 0.626 nan 8.310 nan 0.000 0.499 1 N N 3.726 122.329 118.700 -0.162 0.000 2.258 1 N HA -0.152 4.580 4.740 -0.014 0.000 0.187 1 N C 1.122 176.477 175.510 -0.258 0.000 1.012 1 N CA 1.580 54.461 53.050 -0.281 0.000 0.870 1 N CB -0.338 37.866 38.487 -0.472 0.000 0.977 1 N HN 0.816 nan 8.380 nan 0.000 0.434 2 W N 0.727 122.024 121.300 -0.006 0.000 2.467 2 W HA 0.012 4.666 4.660 -0.010 0.000 0.275 2 W C 2.153 178.656 176.519 -0.028 0.000 1.239 2 W CA -0.142 57.195 57.345 -0.014 0.000 1.266 2 W CB -0.427 29.053 29.460 0.032 0.000 1.112 2 W HN -0.185 nan 8.180 nan 0.000 0.576 3 V N 1.300 121.317 119.914 0.171 0.000 2.332 3 V HA -0.356 3.756 4.120 -0.014 0.000 0.248 3 V C 2.005 178.118 176.094 0.032 0.000 1.055 3 V CA 2.006 64.357 62.300 0.085 0.000 1.038 3 V CB -0.784 31.070 31.823 0.053 0.000 0.651 3 V HN 0.258 nan 8.190 nan 0.000 0.450 4 N N -0.122 118.577 118.700 -0.001 0.000 2.270 4 N HA -0.075 4.656 4.740 -0.014 0.000 0.181 4 N C 1.818 177.300 175.510 -0.046 0.000 1.016 4 N CA 1.114 54.143 53.050 -0.034 0.000 0.870 4 N CB -0.261 38.190 38.487 -0.059 0.000 0.979 4 N HN 0.355 nan 8.380 nan 0.000 0.431 5 V N 2.371 122.266 119.914 -0.032 0.000 2.255 5 V HA -0.213 3.899 4.120 -0.014 0.000 0.247 5 V C 2.364 178.417 176.094 -0.069 0.000 1.051 5 V CA 1.333 63.615 62.300 -0.031 0.000 1.018 5 V CB -0.440 31.448 31.823 0.107 0.000 0.641 5 V HN 0.220 nan 8.190 nan 0.000 0.445 6 I N 0.894 121.456 120.570 -0.014 0.000 2.194 6 I HA -0.280 3.882 4.170 -0.014 0.000 0.246 6 I C 2.629 178.702 176.117 -0.073 0.000 1.093 6 I CA 2.128 63.393 61.300 -0.058 0.000 1.355 6 I CB -0.497 37.495 38.000 -0.013 0.000 1.046 6 I HN 0.529 nan 8.210 nan 0.000 0.413 7 S N -0.214 115.457 115.700 -0.050 0.000 2.436 7 S HA -0.140 4.322 4.470 -0.014 0.000 0.228 7 S C 1.560 176.123 174.600 -0.062 0.000 1.014 7 S CA 0.923 59.094 58.200 -0.049 0.000 0.950 7 S CB -0.247 62.934 63.200 -0.032 0.000 0.784 7 S HN 0.325 nan 8.310 nan 0.000 0.504 8 D N 2.063 122.417 120.400 -0.078 0.000 2.117 8 D HA 0.001 4.633 4.640 -0.014 0.000 0.197 8 D C 1.930 178.162 176.300 -0.113 0.000 0.987 8 D CA 1.040 54.987 54.000 -0.088 0.000 0.829 8 D CB -0.475 40.265 40.800 -0.101 0.000 0.961 8 D HN 0.387 nan 8.370 nan 0.000 0.460 9 L N 0.415 121.535 121.223 -0.171 0.000 2.042 9 L HA -0.172 4.159 4.340 -0.014 0.000 0.210 9 L C 2.392 179.197 176.870 -0.109 0.000 1.076 9 L CA 0.971 55.694 54.840 -0.196 0.000 0.749 9 L CB -0.327 41.546 42.059 -0.309 0.000 0.893 9 L HN -0.059 nan 8.230 nan 0.000 0.432 10 K N 0.709 121.055 120.400 -0.089 0.000 2.148 10 K HA -0.181 4.130 4.320 -0.014 0.000 0.204 10 K C 2.029 178.604 176.600 -0.042 0.000 1.050 10 K CA 1.390 57.643 56.287 -0.058 0.000 0.942 10 K CB -0.050 32.421 32.500 -0.048 0.000 0.724 10 K HN 0.220 nan 8.250 nan 0.000 0.446 11 K N 0.340 120.713 120.400 -0.045 0.000 2.031 11 K HA -0.027 4.285 4.320 -0.014 0.000 0.205 11 K C 2.221 178.807 176.600 -0.024 0.000 1.049 11 K CA 1.010 57.278 56.287 -0.032 0.000 0.939 11 K CB -0.114 32.365 32.500 -0.034 0.000 0.717 11 K HN 0.020 nan 8.250 nan 0.000 0.438 12 I N 1.662 122.216 120.570 -0.027 0.000 2.151 12 I HA -0.338 3.824 4.170 -0.014 0.000 0.243 12 I C 2.171 178.290 176.117 0.004 0.000 1.080 12 I CA 1.649 62.945 61.300 -0.007 0.000 1.339 12 I CB -0.357 37.641 38.000 -0.003 0.000 1.039 12 I HN 0.294 nan 8.210 nan 0.000 0.409 13 E N 0.676 120.875 120.200 -0.002 0.000 2.049 13 E HA -0.273 4.069 4.350 -0.014 0.000 0.198 13 E C 1.837 178.437 176.600 0.000 0.000 1.007 13 E CA 1.706 58.109 56.400 0.006 0.000 0.809 13 E CB -0.253 29.445 29.700 -0.004 0.000 0.749 13 E HN 0.506 nan 8.360 nan 0.000 0.450 14 D N 0.641 121.036 120.400 -0.008 0.000 2.097 14 D HA -0.117 4.514 4.640 -0.014 0.000 0.195 14 D C 2.169 178.462 176.300 -0.012 0.000 0.989 14 D CA 0.831 54.825 54.000 -0.010 0.000 0.827 14 D CB -0.170 40.622 40.800 -0.013 0.000 0.966 14 D HN 0.133 nan 8.370 nan 0.000 0.456 15 L N 0.996 122.213 121.223 -0.010 0.000 2.083 15 L HA -0.111 4.221 4.340 -0.014 0.000 0.209 15 L C 2.503 179.363 176.870 -0.017 0.000 1.083 15 L CA 0.728 55.561 54.840 -0.012 0.000 0.752 15 L CB -0.474 41.581 42.059 -0.006 0.000 0.899 15 L HN 0.115 nan 8.230 nan 0.000 0.433 16 I N -3.541 117.023 120.570 -0.009 0.000 3.291 16 I HA -0.150 4.012 4.170 -0.014 0.000 0.279 16 I C 2.145 178.244 176.117 -0.031 0.000 1.294 16 I CA 0.781 62.072 61.300 -0.015 0.000 1.428 16 I CB -0.388 37.617 38.000 0.009 0.000 1.070 16 I HN 0.265 nan 8.210 nan 0.000 0.478 17 Q N 1.766 121.550 119.800 -0.027 0.000 2.124 17 Q HA -0.125 4.207 4.340 -0.014 0.000 0.202 17 Q C 2.328 178.294 176.000 -0.057 0.000 0.977 17 Q CA 2.107 57.892 55.803 -0.029 0.000 0.850 17 Q CB -0.055 28.672 28.738 -0.018 0.000 0.901 17 Q HN 0.739 nan 8.270 nan 0.000 0.429 18 S N -0.387 115.269 115.700 -0.074 0.000 2.522 18 S HA 0.038 4.500 4.470 -0.014 0.000 0.227 18 S C 0.978 175.441 174.600 -0.228 0.000 0.986 18 S CA 0.461 58.595 58.200 -0.110 0.000 0.929 18 S CB 0.045 63.197 63.200 -0.079 0.000 0.769 18 S HN 0.185 nan 8.310 nan 0.000 0.529 19 M N 1.616 121.076 119.600 -0.234 0.000 2.792 19 M HA 0.372 4.843 4.480 -0.014 0.000 0.294 19 M C -0.218 175.851 176.300 -0.385 0.000 1.215 19 M CA -0.645 54.423 55.300 -0.385 0.000 0.883 19 M CB 0.981 33.488 32.600 -0.155 0.000 1.620 19 M HN 0.185 nan 8.290 nan 0.000 0.511 20 H N 1.050 120.122 119.070 0.003 0.000 2.348 20 H HA 0.401 4.948 4.556 -0.014 0.000 0.232 20 H C -1.236 174.090 175.328 -0.003 0.000 1.419 20 H CA -0.552 55.496 56.048 0.001 0.000 1.416 20 H CB -0.075 29.687 29.762 -0.001 0.000 1.510 20 H HN 0.376 nan 8.280 nan 0.000 0.507 21 I N 2.703 123.326 120.570 0.088 0.000 2.371 21 I HA 0.020 4.182 4.170 -0.014 0.000 0.290 21 I C 0.563 176.700 176.117 0.034 0.000 1.028 21 I CA -0.247 61.084 61.300 0.051 0.000 1.345 21 I CB 1.098 39.111 38.000 0.022 0.000 1.407 21 I HN 0.553 nan 8.210 nan 0.000 0.501 22 D N 3.317 123.726 120.400 0.016 0.000 2.563 22 D HA 0.233 4.864 4.640 -0.014 0.000 0.237 22 D C 0.394 176.678 176.300 -0.027 0.000 1.282 22 D CA -0.359 53.643 54.000 0.003 0.000 0.816 22 D CB 0.361 41.167 40.800 0.009 0.000 1.066 22 D HN 0.453 nan 8.370 nan 0.000 0.501 23 A N 0.759 123.550 122.820 -0.049 0.000 2.445 23 A HA 0.525 4.837 4.320 -0.014 0.000 0.242 23 A C 0.727 178.244 177.584 -0.110 0.000 1.075 23 A CA 0.070 52.052 52.037 -0.091 0.000 0.777 23 A CB 0.088 19.015 19.000 -0.121 0.000 1.013 23 A HN 0.352 nan 8.150 nan 0.000 0.493 24 T N 0.177 114.648 114.554 -0.139 0.000 2.859 24 T HA 0.696 5.038 4.350 -0.014 0.000 0.281 24 T C -0.471 174.065 174.700 -0.274 0.000 1.005 24 T CA -0.578 61.430 62.100 -0.153 0.000 1.025 24 T CB 0.615 69.419 68.868 -0.107 0.000 0.977 24 T HN 0.469 nan 8.240 nan 0.000 0.458 25 L N 2.053 123.110 121.223 -0.277 0.000 2.401 25 L HA 0.459 4.791 4.340 -0.014 0.000 0.266 25 L C -0.890 175.852 176.870 -0.214 0.000 0.991 25 L CA -1.530 53.064 54.840 -0.410 0.000 0.818 25 L CB 1.796 43.442 42.059 -0.689 0.000 1.321 25 L HN 0.649 nan 8.230 nan 0.000 0.413 26 Y N 0.841 121.093 120.300 -0.081 0.000 2.632 26 Y HA 0.193 4.734 4.550 -0.015 0.000 0.329 26 Y C 0.513 176.367 175.900 -0.077 0.000 1.174 26 Y CA 0.060 58.119 58.100 -0.067 0.000 1.469 26 Y CB 0.114 38.517 38.460 -0.095 0.000 1.242 26 Y HN 0.367 nan 8.280 nan 0.000 0.540 27 T N 3.486 118.082 114.554 0.070 0.000 3.050 27 T HA 0.168 4.510 4.350 -0.014 0.000 0.310 27 T C -0.852 173.808 174.700 -0.066 0.000 0.978 27 T CA -0.879 61.186 62.100 -0.057 0.000 1.013 27 T CB 0.781 69.757 68.868 0.179 0.000 1.000 27 T HN 0.392 nan 8.240 nan 0.000 0.447 28 E N 1.866 121.947 120.200 -0.200 0.000 1.996 28 E HA 0.351 4.692 4.350 -0.014 0.000 0.280 28 E C 0.702 177.432 176.600 0.217 0.000 1.092 28 E CA -0.058 56.361 56.400 0.032 0.000 0.862 28 E CB 0.279 30.006 29.700 0.045 0.000 1.066 28 E HN 0.416 nan 8.360 nan 0.000 0.396 29 S N 3.291 119.091 115.700 0.166 0.000 2.489 29 S HA -0.038 4.424 4.470 -0.014 0.000 0.228 29 S C -0.042 174.635 174.600 0.129 0.000 0.995 29 S CA 0.584 58.889 58.200 0.176 0.000 0.934 29 S CB 0.028 63.309 63.200 0.135 0.000 0.771 29 S HN 0.614 nan 8.310 nan 0.000 0.522 30 D N 0.913 121.376 120.400 0.106 0.000 2.336 30 D HA 0.280 4.912 4.640 -0.014 0.000 0.248 30 D C -1.049 175.293 176.300 0.070 0.000 1.326 30 D CA -0.289 53.739 54.000 0.046 0.000 0.973 30 D CB 1.010 41.813 40.800 0.005 0.000 1.255 30 D HN -0.182 nan 8.370 nan 0.000 0.558 31 V N 4.672 124.626 119.914 0.065 0.000 2.461 31 V HA 0.222 4.334 4.120 -0.014 0.000 0.275 31 V C 0.695 176.803 176.094 0.025 0.000 1.047 31 V CA -0.439 61.923 62.300 0.103 0.000 0.955 31 V CB 0.903 32.793 31.823 0.112 0.000 0.988 31 V HN 0.555 nan 8.190 nan 0.000 0.471 32 H N 6.411 125.485 119.070 0.007 0.000 2.582 32 H HA 0.144 4.694 4.556 -0.010 0.000 0.345 32 H C -1.551 173.761 175.328 -0.028 0.000 1.104 32 H CA -1.517 54.523 56.048 -0.013 0.000 1.390 32 H CB 1.735 31.492 29.762 -0.009 0.000 1.461 32 H HN 0.430 nan 8.280 nan 0.000 0.551 33 P HA -0.153 nan 4.420 nan 0.000 0.218 33 P C 1.405 178.699 177.300 -0.011 0.000 1.148 33 P CA 1.347 64.423 63.100 -0.040 0.000 0.822 33 P CB 0.179 31.842 31.700 -0.063 0.000 0.784 34 S N -2.355 113.368 115.700 0.038 0.000 2.474 34 S HA -0.100 4.361 4.470 -0.014 0.000 0.235 34 S C 1.497 176.117 174.600 0.033 0.000 0.997 34 S CA 0.948 59.165 58.200 0.028 0.000 0.949 34 S CB -1.335 61.883 63.200 0.030 0.000 0.766 34 S HN 0.156 nan 8.310 nan 0.000 0.517 35 c N 1.755 120.390 118.600 0.058 0.000 3.115 35 c HA 0.364 4.926 4.570 -0.014 0.000 0.277 35 c C 2.084 176.231 174.090 0.094 0.000 1.460 35 c CA -0.823 55.543 56.329 0.062 0.000 1.789 35 c CB -0.568 41.973 42.510 0.052 0.000 2.674 35 c HN 0.779 nan 8.230 nan 0.000 0.582 36 K N 0.685 121.139 120.400 0.089 0.000 2.147 36 K HA -0.049 4.263 4.320 -0.014 0.000 0.205 36 K C 1.423 178.220 176.600 0.328 0.000 1.049 36 K CA 1.535 57.915 56.287 0.155 0.000 0.936 36 K CB -0.320 32.160 32.500 -0.035 0.000 0.722 36 K HN 0.301 nan 8.250 nan 0.000 0.446 37 V N 1.905 121.990 119.914 0.284 0.000 2.453 37 V HA -0.178 3.934 4.120 -0.014 0.000 0.247 37 V C 2.155 178.349 176.094 0.166 0.000 1.048 37 V CA 2.114 64.587 62.300 0.289 0.000 1.049 37 V CB -0.596 31.369 31.823 0.237 0.000 0.672 37 V HN 0.459 nan 8.190 nan 0.000 0.457 38 T N 0.857 115.484 114.554 0.122 0.000 2.684 38 T HA -0.215 4.126 4.350 -0.014 0.000 0.267 38 T C 2.087 176.833 174.700 0.077 0.000 1.036 38 T CA 1.867 64.013 62.100 0.077 0.000 1.148 38 T CB -0.449 68.448 68.868 0.048 0.000 0.863 38 T HN 0.567 nan 8.240 nan 0.000 0.436 39 A N 1.222 124.110 122.820 0.113 0.000 1.898 39 A HA -0.049 4.263 4.320 -0.014 0.000 0.216 39 A C 2.262 179.968 177.584 0.204 0.000 1.181 39 A CA 1.902 54.020 52.037 0.135 0.000 0.620 39 A CB -0.691 18.429 19.000 0.200 0.000 0.819 39 A HN 0.425 nan 8.150 nan 0.000 0.442 40 M N 0.305 120.015 119.600 0.184 0.000 2.108 40 M HA -0.150 4.321 4.480 -0.014 0.000 0.261 40 M C 1.777 178.124 176.300 0.078 0.000 1.066 40 M CA 1.936 57.281 55.300 0.075 0.000 1.107 40 M CB -0.479 32.042 32.600 -0.130 0.000 1.356 40 M HN 0.362 nan 8.290 nan 0.000 0.406 41 K N -0.947 119.501 120.400 0.080 0.000 2.147 41 K HA -0.149 4.163 4.320 -0.014 0.000 0.205 41 K C 2.052 178.684 176.600 0.054 0.000 1.049 41 K CA 1.524 57.853 56.287 0.071 0.000 0.936 41 K CB -0.517 32.021 32.500 0.063 0.000 0.722 41 K HN 0.458 nan 8.250 nan 0.000 0.446 42 c N 0.111 118.722 118.600 0.018 0.000 2.446 42 c HA -0.049 4.512 4.570 -0.014 0.000 0.277 42 c C 2.333 176.406 174.090 -0.029 0.000 1.275 42 c CA 0.230 56.540 56.329 -0.031 0.000 1.727 42 c CB -0.937 41.499 42.510 -0.123 0.000 2.010 42 c HN 0.340 nan 8.230 nan 0.000 0.486 43 F N 1.395 121.259 119.950 -0.144 0.000 2.126 43 F HA -0.144 4.375 4.527 -0.015 0.000 0.299 43 F C 2.240 177.949 175.800 -0.152 0.000 1.096 43 F CA 1.563 59.325 58.000 -0.398 0.000 1.255 43 F CB -0.753 37.489 39.000 -1.264 0.000 0.997 43 F HN 0.157 nan 8.300 nan 0.000 0.479 44 L N -0.872 120.426 121.223 0.125 0.000 2.056 44 L HA -0.221 4.110 4.340 -0.014 0.000 0.207 44 L C 2.394 179.392 176.870 0.213 0.000 1.078 44 L CA 1.006 56.001 54.840 0.259 0.000 0.749 44 L CB -0.773 41.410 42.059 0.207 0.000 0.901 44 L HN 0.149 nan 8.230 nan 0.000 0.433 45 L N -0.564 120.746 121.223 0.144 0.000 2.046 45 L HA -0.188 4.143 4.340 -0.014 0.000 0.208 45 L C 2.681 179.616 176.870 0.107 0.000 1.077 45 L CA 1.110 56.016 54.840 0.110 0.000 0.747 45 L CB -0.404 41.704 42.059 0.081 0.000 0.896 45 L HN 0.291 nan 8.230 nan 0.000 0.432 46 E N -0.345 119.930 120.200 0.126 0.000 2.216 46 E HA -0.145 4.197 4.350 -0.014 0.000 0.192 46 E C 2.085 178.685 176.600 0.000 0.000 0.988 46 E CA 0.564 56.965 56.400 0.003 0.000 0.834 46 E CB -0.056 29.590 29.700 -0.090 0.000 0.772 46 E HN 0.274 nan 8.360 nan 0.000 0.479 47 L N 1.603 123.001 121.223 0.292 0.000 2.131 47 L HA -0.192 4.140 4.340 -0.014 0.000 0.210 47 L C 2.053 179.016 176.870 0.155 0.000 1.092 47 L CA 1.657 56.700 54.840 0.338 0.000 0.759 47 L CB -0.273 42.112 42.059 0.543 0.000 0.903 47 L HN 0.052 nan 8.230 nan 0.000 0.435 48 Q N -1.593 118.280 119.800 0.122 0.000 2.224 48 Q HA -0.139 4.192 4.340 -0.014 0.000 0.203 48 Q C 2.176 178.203 176.000 0.045 0.000 0.970 48 Q CA 1.410 57.262 55.803 0.082 0.000 0.865 48 Q CB -0.114 28.671 28.738 0.078 0.000 0.922 48 Q HN 0.454 nan 8.270 nan 0.000 0.445 49 V N 0.998 120.914 119.914 0.003 0.000 2.358 49 V HA -0.253 3.859 4.120 -0.014 0.000 0.246 49 V C 2.109 178.184 176.094 -0.033 0.000 1.047 49 V CA 1.482 63.762 62.300 -0.035 0.000 1.035 49 V CB -0.380 31.384 31.823 -0.100 0.000 0.658 49 V HN 0.330 nan 8.190 nan 0.000 0.452 50 I N -0.116 120.431 120.570 -0.039 0.000 2.163 50 I HA -0.269 3.892 4.170 -0.014 0.000 0.243 50 I C 2.758 178.892 176.117 0.028 0.000 1.085 50 I CA 1.890 63.182 61.300 -0.012 0.000 1.347 50 I CB -0.515 37.494 38.000 0.015 0.000 1.044 50 I HN 0.333 nan 8.210 nan 0.000 0.408 51 S N 0.961 116.693 115.700 0.054 0.000 2.359 51 S HA -0.214 4.247 4.470 -0.014 0.000 0.223 51 S C 2.119 176.767 174.600 0.080 0.000 1.039 51 S CA 1.479 59.728 58.200 0.081 0.000 1.042 51 S CB -0.389 62.870 63.200 0.099 0.000 0.915 51 S HN 0.349 nan 8.310 nan 0.000 0.439 52 L N 1.138 122.399 121.223 0.063 0.000 1.989 52 L HA -0.126 4.206 4.340 -0.014 0.000 0.211 52 L C 2.587 179.471 176.870 0.024 0.000 1.071 52 L CA 2.084 56.950 54.840 0.044 0.000 0.749 52 L CB -0.735 41.341 42.059 0.029 0.000 0.890 52 L HN 0.517 nan 8.230 nan 0.000 0.431 53 E N -0.596 119.612 120.200 0.013 0.000 2.265 53 E HA -0.190 4.152 4.350 -0.014 0.000 0.196 53 E C 2.098 178.711 176.600 0.021 0.000 0.996 53 E CA 1.278 57.683 56.400 0.008 0.000 0.832 53 E CB -0.005 29.690 29.700 -0.007 0.000 0.756 53 E HN 0.577 nan 8.360 nan 0.000 0.491 54 S N 0.033 115.749 115.700 0.028 0.000 2.423 54 S HA -0.056 4.406 4.470 -0.014 0.000 0.231 54 S C 1.900 176.518 174.600 0.030 0.000 1.014 54 S CA 0.763 58.983 58.200 0.032 0.000 0.965 54 S CB -0.420 62.802 63.200 0.037 0.000 0.785 54 S HN 0.355 nan 8.310 nan 0.000 0.495 55 G N 1.124 109.939 108.800 0.024 0.000 2.269 55 G HA2 -0.296 3.656 3.960 -0.014 0.000 0.277 55 G HA3 -0.296 3.656 3.960 -0.014 0.000 0.277 55 G C -0.264 174.644 174.900 0.013 0.000 1.008 55 G CA 0.666 45.773 45.100 0.012 0.000 0.774 55 G HN 0.776 nan 8.290 nan 0.000 0.511 56 D N -1.124 119.292 120.400 0.027 0.000 2.308 56 D HA 0.740 5.372 4.640 -0.014 0.000 0.242 56 D C 1.309 177.638 176.300 0.049 0.000 1.059 56 D CA 0.430 54.447 54.000 0.029 0.000 0.830 56 D CB 0.993 41.809 40.800 0.028 0.000 1.161 56 D HN 0.273 nan 8.370 nan 0.000 0.494 57 A N 2.594 125.434 122.820 0.034 0.000 1.859 57 A HA -0.210 4.102 4.320 -0.014 0.000 0.217 57 A C 2.076 179.709 177.584 0.082 0.000 1.198 57 A CA 2.100 54.169 52.037 0.054 0.000 0.629 57 A CB -0.829 18.188 19.000 0.029 0.000 0.830 57 A HN 0.589 nan 8.150 nan 0.000 0.446 58 S N -0.139 115.590 115.700 0.049 0.000 2.382 58 S HA -0.109 4.352 4.470 -0.014 0.000 0.228 58 S C 1.811 176.436 174.600 0.040 0.000 1.027 58 S CA 1.486 59.709 58.200 0.037 0.000 0.991 58 S CB -0.523 62.687 63.200 0.017 0.000 0.823 58 S HN 0.517 nan 8.310 nan 0.000 0.469 59 I N 0.974 121.575 120.570 0.051 0.000 2.202 59 I HA -0.212 3.949 4.170 -0.014 0.000 0.242 59 I C 2.558 178.714 176.117 0.065 0.000 1.091 59 I CA 1.773 63.102 61.300 0.048 0.000 1.368 59 I CB -0.554 37.474 38.000 0.047 0.000 1.058 59 I HN 0.378 nan 8.210 nan 0.000 0.410 60 H N 1.298 120.373 119.070 0.009 0.000 2.352 60 H HA -0.217 4.331 4.556 -0.014 0.000 0.299 60 H C 1.771 177.105 175.328 0.009 0.000 1.097 60 H CA 2.214 58.269 56.048 0.012 0.000 1.311 60 H CB -0.025 29.744 29.762 0.010 0.000 1.377 60 H HN 0.217 nan 8.280 nan 0.000 0.504 61 D N -0.641 119.771 120.400 0.020 0.000 2.144 61 D HA -0.114 4.518 4.640 -0.014 0.000 0.199 61 D C 2.120 178.368 176.300 -0.088 0.000 0.984 61 D CA 1.763 55.737 54.000 -0.042 0.000 0.834 61 D CB -0.497 40.324 40.800 0.035 0.000 0.955 61 D HN 0.476 nan 8.370 nan 0.000 0.465 62 T N 0.338 114.860 114.554 -0.055 0.000 2.737 62 T HA -0.083 4.258 4.350 -0.014 0.000 0.265 62 T C 2.295 176.950 174.700 -0.075 0.000 1.038 62 T CA 0.760 62.826 62.100 -0.056 0.000 1.144 62 T CB -0.484 68.363 68.868 -0.035 0.000 0.866 62 T HN -0.042 nan 8.240 nan 0.000 0.434 63 V N 1.738 121.607 119.914 -0.074 0.000 2.282 63 V HA -0.238 3.874 4.120 -0.014 0.000 0.249 63 V C 2.605 178.635 176.094 -0.105 0.000 1.057 63 V CA 2.076 64.338 62.300 -0.063 0.000 1.032 63 V CB -0.629 31.177 31.823 -0.027 0.000 0.645 63 V HN 0.580 nan 8.190 nan 0.000 0.447 64 E N 0.285 120.356 120.200 -0.214 0.000 2.110 64 E HA -0.300 4.041 4.350 -0.014 0.000 0.193 64 E C 2.034 178.566 176.600 -0.113 0.000 0.988 64 E CA 1.805 58.081 56.400 -0.206 0.000 0.804 64 E CB -0.148 29.358 29.700 -0.323 0.000 0.745 64 E HN 0.693 nan 8.360 nan 0.000 0.458 65 N N 0.263 118.901 118.700 -0.104 0.000 2.171 65 N HA -0.123 4.608 4.740 -0.014 0.000 0.184 65 N C 2.044 177.505 175.510 -0.082 0.000 1.021 65 N CA 0.780 53.781 53.050 -0.081 0.000 0.854 65 N CB -0.169 38.275 38.487 -0.072 0.000 0.994 65 N HN 0.204 nan 8.380 nan 0.000 0.426 66 L N 0.186 121.363 121.223 -0.077 0.000 1.989 66 L HA -0.127 4.205 4.340 -0.014 0.000 0.211 66 L C 1.922 178.761 176.870 -0.051 0.000 1.071 66 L CA 1.425 56.221 54.840 -0.073 0.000 0.749 66 L CB -0.287 41.728 42.059 -0.074 0.000 0.890 66 L HN 0.270 nan 8.230 nan 0.000 0.431 67 I N -0.507 120.053 120.570 -0.017 0.000 2.315 67 I HA -0.307 3.855 4.170 -0.014 0.000 0.248 67 I C 2.378 178.475 176.117 -0.033 0.000 1.117 67 I CA 1.092 62.400 61.300 0.013 0.000 1.404 67 I CB -0.181 37.843 38.000 0.041 0.000 1.071 67 I HN 0.253 nan 8.210 nan 0.000 0.419 68 I N 0.162 120.700 120.570 -0.053 0.000 2.151 68 I HA -0.338 3.823 4.170 -0.014 0.000 0.243 68 I C 2.396 178.446 176.117 -0.112 0.000 1.080 68 I CA 1.419 62.678 61.300 -0.069 0.000 1.339 68 I CB -0.230 37.731 38.000 -0.064 0.000 1.039 68 I HN 0.205 nan 8.210 nan 0.000 0.409 69 L N 0.435 121.572 121.223 -0.143 0.000 2.046 69 L HA -0.173 4.158 4.340 -0.014 0.000 0.208 69 L C 2.626 179.268 176.870 -0.379 0.000 1.077 69 L CA 2.168 56.869 54.840 -0.231 0.000 0.747 69 L CB -1.456 40.471 42.059 -0.221 0.000 0.896 69 L HN 0.230 nan 8.230 nan 0.000 0.432 70 A N -0.438 122.181 122.820 -0.335 0.000 1.841 70 A HA -0.205 4.107 4.320 -0.014 0.000 0.214 70 A C 2.114 179.547 177.584 -0.252 0.000 1.195 70 A CA 1.711 53.491 52.037 -0.429 0.000 0.611 70 A CB -0.669 18.322 19.000 -0.015 0.000 0.835 70 A HN 0.472 nan 8.150 nan 0.000 0.443 71 N N 0.862 119.498 118.700 -0.106 0.000 2.094 71 N HA -0.182 4.550 4.740 -0.014 0.000 0.191 71 N C 1.456 176.922 175.510 -0.074 0.000 1.023 71 N CA 1.557 54.577 53.050 -0.050 0.000 0.857 71 N CB -0.694 37.779 38.487 -0.024 0.000 1.013 71 N HN 0.486 nan 8.380 nan 0.000 0.426 72 N N 0.847 119.472 118.700 -0.125 0.000 2.011 72 N HA -0.104 4.627 4.740 -0.014 0.000 0.199 72 N C 1.793 177.228 175.510 -0.125 0.000 1.047 72 N CA 1.411 54.387 53.050 -0.123 0.000 0.863 72 N CB -0.724 37.667 38.487 -0.160 0.000 1.056 72 N HN 0.145 nan 8.380 nan 0.000 0.427 73 S N 0.680 116.235 115.700 -0.242 0.000 2.370 73 S HA -0.022 4.439 4.470 -0.014 0.000 0.226 73 S C 2.022 176.645 174.600 0.038 0.000 1.033 73 S CA 0.708 58.796 58.200 -0.186 0.000 1.011 73 S CB -0.281 62.575 63.200 -0.574 0.000 0.852 73 S HN 0.263 nan 8.310 nan 0.000 0.457 74 L N 1.094 122.348 121.223 0.052 0.000 2.465 74 L HA -0.005 4.326 4.340 -0.014 0.000 0.224 74 L C 2.322 179.252 176.870 0.100 0.000 1.145 74 L CA 0.402 55.332 54.840 0.149 0.000 0.834 74 L CB -0.418 41.728 42.059 0.144 0.000 0.944 74 L HN 0.226 nan 8.230 nan 0.000 0.451 75 S N -0.426 115.304 115.700 0.050 0.000 2.335 75 S HA -0.080 4.382 4.470 -0.014 0.000 0.217 75 S C 1.299 175.930 174.600 0.051 0.000 1.032 75 S CA 0.904 59.129 58.200 0.040 0.000 0.985 75 S CB -0.107 63.102 63.200 0.014 0.000 0.896 75 S HN 0.607 nan 8.310 nan 0.000 0.445 82 E N 1.404 121.622 120.200 0.029 0.000 2.195 82 E HA 0.752 5.094 4.350 -0.014 0.000 0.271 82 E C -0.614 175.993 176.600 0.013 0.000 0.923 82 E CA -0.918 55.495 56.400 0.022 0.000 0.790 82 E CB 1.760 31.479 29.700 0.031 0.000 1.155 82 E HN 0.421 nan 8.360 nan 0.000 0.402 83 S N 0.598 116.301 115.700 0.004 0.000 2.542 83 S HA 0.585 5.046 4.470 -0.014 0.000 0.293 83 S C 0.199 174.792 174.600 -0.012 0.000 1.089 83 S CA -0.345 57.853 58.200 -0.003 0.000 0.961 83 S CB 1.754 64.952 63.200 -0.003 0.000 1.062 83 S HN 0.859 nan 8.310 nan 0.000 0.483 84 G N 1.183 109.973 108.800 -0.016 0.000 2.338 84 G HA2 -0.226 3.726 3.960 -0.014 0.000 0.296 84 G HA3 -0.226 3.726 3.960 -0.014 0.000 0.296 84 G C 0.110 174.989 174.900 -0.034 0.000 1.040 84 G CA -0.007 45.077 45.100 -0.026 0.000 1.004 84 G HN 0.752 nan 8.290 nan 0.000 0.509 85 c N 0.011 118.595 118.600 -0.027 0.000 2.365 85 c HA 0.586 5.147 4.570 -0.014 0.000 0.349 85 c C 1.077 175.144 174.090 -0.037 0.000 1.191 85 c CA -1.063 55.248 56.329 -0.030 0.000 2.114 85 c CB 1.307 43.812 42.510 -0.009 0.000 2.367 85 c HN 0.635 nan 8.230 nan 0.000 0.530 86 K N 1.885 122.258 120.400 -0.046 0.000 2.485 86 K HA 0.090 4.402 4.320 -0.014 0.000 0.277 86 K C 0.385 176.945 176.600 -0.068 0.000 0.990 86 K CA 0.155 56.407 56.287 -0.059 0.000 0.994 86 K CB 0.395 32.856 32.500 -0.064 0.000 0.906 86 K HN 0.579 nan 8.250 nan 0.000 0.488 87 E N 0.973 121.123 120.200 -0.084 0.000 2.422 87 E HA -0.088 4.254 4.350 -0.014 0.000 0.260 87 E C 1.028 177.526 176.600 -0.169 0.000 1.108 87 E CA -0.035 56.301 56.400 -0.108 0.000 0.943 87 E CB 0.494 30.127 29.700 -0.111 0.000 0.961 87 E HN 0.658 nan 8.360 nan 0.000 0.443 88 c N 1.487 119.970 118.600 -0.195 0.000 2.413 88 c HA -0.149 4.413 4.570 -0.014 0.000 0.277 88 c C 1.929 175.624 174.090 -0.658 0.000 1.265 88 c CA 0.650 56.803 56.329 -0.295 0.000 1.752 88 c CB -0.739 41.649 42.510 -0.203 0.000 1.998 88 c HN 0.730 nan 8.230 nan 0.000 0.489 89 E N 0.771 120.559 120.200 -0.686 0.000 2.516 89 E HA -0.084 4.258 4.350 -0.014 0.000 0.199 89 E C 1.706 178.008 176.600 -0.496 0.000 1.069 89 E CA 0.446 56.286 56.400 -0.934 0.000 0.876 89 E CB -0.379 29.046 29.700 -0.460 0.000 0.843 89 E HN 0.659 nan 8.360 nan 0.000 0.530 90 E N -0.075 119.932 120.200 -0.322 0.000 2.478 90 E HA 0.053 4.395 4.350 -0.014 0.000 0.194 90 E C 0.136 176.666 176.600 -0.117 0.000 1.045 90 E CA -0.057 56.245 56.400 -0.164 0.000 0.868 90 E CB 0.244 29.875 29.700 -0.114 0.000 0.885 90 E HN 0.251 nan 8.360 nan 0.000 0.505 91 L N 1.340 122.467 121.223 -0.161 0.000 2.439 91 L HA 0.161 4.493 4.340 -0.014 0.000 0.261 91 L C 0.824 177.754 176.870 0.099 0.000 1.153 91 L CA -0.330 54.493 54.840 -0.027 0.000 0.808 91 L CB 0.567 42.607 42.059 -0.033 0.000 1.126 91 L HN 0.010 nan 8.230 nan 0.000 0.460 92 E N 1.127 121.383 120.200 0.093 0.000 2.373 92 E HA 0.062 4.404 4.350 -0.014 0.000 0.267 92 E C -0.825 175.860 176.600 0.141 0.000 1.032 92 E CA -0.116 56.346 56.400 0.105 0.000 0.889 92 E CB 0.724 30.468 29.700 0.075 0.000 0.984 92 E HN 0.456 nan 8.360 nan 0.000 0.425 93 E N 3.080 123.343 120.200 0.105 0.000 2.197 93 E HA 0.269 4.611 4.350 -0.014 0.000 0.281 93 E C -0.592 176.027 176.600 0.032 0.000 0.995 93 E CA -0.333 56.087 56.400 0.033 0.000 0.808 93 E CB 1.504 31.169 29.700 -0.059 0.000 1.093 93 E HN 0.258 nan 8.360 nan 0.000 0.394 94 K N 1.595 122.021 120.400 0.045 0.000 2.395 94 K HA 0.281 4.593 4.320 -0.014 0.000 0.245 94 K C -0.374 176.259 176.600 0.056 0.000 1.017 94 K CA -1.114 55.216 56.287 0.071 0.000 0.852 94 K CB 1.143 33.719 32.500 0.128 0.000 1.311 94 K HN 0.481 nan 8.250 nan 0.000 0.452 95 N N -0.168 118.570 118.700 0.065 0.000 2.317 95 N HA 0.027 4.759 4.740 -0.014 0.000 0.245 95 N C 0.975 176.552 175.510 0.111 0.000 1.294 95 N CA -0.297 52.786 53.050 0.055 0.000 0.924 95 N CB 0.368 38.884 38.487 0.048 0.000 1.186 95 N HN 0.468 nan 8.380 nan 0.000 0.495 96 I N -1.076 119.546 120.570 0.087 0.000 2.286 96 I HA -0.223 3.938 4.170 -0.014 0.000 0.248 96 I C 2.199 178.446 176.117 0.216 0.000 1.115 96 I CA 1.449 62.837 61.300 0.145 0.000 1.392 96 I CB -0.821 37.229 38.000 0.082 0.000 1.065 96 I HN 0.757 nan 8.210 nan 0.000 0.418 97 K N 1.624 122.107 120.400 0.139 0.000 2.002 97 K HA -0.202 4.109 4.320 -0.014 0.000 0.209 97 K C 1.945 178.620 176.600 0.126 0.000 1.048 97 K CA 1.672 58.027 56.287 0.113 0.000 0.930 97 K CB 0.001 32.545 32.500 0.074 0.000 0.714 97 K HN 0.310 nan 8.250 nan 0.000 0.438 98 E N -0.207 120.077 120.200 0.140 0.000 2.106 98 E HA -0.181 4.160 4.350 -0.014 0.000 0.192 98 E C 1.821 178.539 176.600 0.197 0.000 0.984 98 E CA 1.102 57.586 56.400 0.141 0.000 0.806 98 E CB -0.223 29.557 29.700 0.134 0.000 0.750 98 E HN 0.296 nan 8.360 nan 0.000 0.458 99 F N 1.627 121.655 119.950 0.130 0.000 2.025 99 F HA -0.257 4.263 4.527 -0.012 0.000 0.297 99 F C 1.915 177.884 175.800 0.281 0.000 1.132 99 F CA 1.627 59.755 58.000 0.214 0.000 1.191 99 F CB -0.293 38.805 39.000 0.163 0.000 0.963 99 F HN -0.091 nan 8.300 nan 0.000 0.481 100 L N -0.098 121.259 121.223 0.224 0.000 2.131 100 L HA -0.229 4.103 4.340 -0.014 0.000 0.210 100 L C 2.471 179.298 176.870 -0.073 0.000 1.092 100 L CA 1.322 56.210 54.840 0.080 0.000 0.759 100 L CB -0.826 41.313 42.059 0.134 0.000 0.903 100 L HN 0.313 nan 8.230 nan 0.000 0.435 101 Q N -0.727 119.026 119.800 -0.077 0.000 2.079 101 Q HA -0.136 4.196 4.340 -0.014 0.000 0.200 101 Q C 2.410 178.157 176.000 -0.422 0.000 0.974 101 Q CA 1.632 57.293 55.803 -0.237 0.000 0.840 101 Q CB -0.091 28.565 28.738 -0.137 0.000 0.898 101 Q HN 0.401 nan 8.270 nan 0.000 0.430 102 S N 0.315 115.915 115.700 -0.166 0.000 2.428 102 S HA -0.053 4.409 4.470 -0.014 0.000 0.230 102 S C 1.400 175.770 174.600 -0.383 0.000 1.014 102 S CA 0.502 58.659 58.200 -0.072 0.000 0.957 102 S CB -0.188 63.139 63.200 0.213 0.000 0.784 102 S HN 0.334 nan 8.310 nan 0.000 0.499 103 F N 1.752 121.262 119.950 -0.735 0.000 2.113 103 F HA -0.171 4.346 4.527 -0.016 0.000 0.297 103 F C 2.204 177.639 175.800 -0.608 0.000 1.103 103 F CA 0.780 58.148 58.000 -1.053 0.000 1.248 103 F CB -0.089 38.473 39.000 -0.730 0.000 0.999 103 F HN -0.028 nan 8.300 nan 0.000 0.475 104 V N 0.289 120.068 119.914 -0.225 0.000 2.282 104 V HA -0.401 3.710 4.120 -0.014 0.000 0.249 104 V C 1.992 178.011 176.094 -0.126 0.000 1.057 104 V CA 2.510 64.686 62.300 -0.207 0.000 1.032 104 V CB -1.157 30.522 31.823 -0.240 0.000 0.645 104 V HN 0.462 nan 8.190 nan 0.000 0.447 105 H N -0.953 118.042 119.070 -0.126 0.000 2.352 105 H HA -0.178 4.373 4.556 -0.007 0.000 0.299 105 H C 2.337 177.587 175.328 -0.130 0.000 1.097 105 H CA 1.873 57.856 56.048 -0.108 0.000 1.311 105 H CB 0.021 29.737 29.762 -0.077 0.000 1.377 105 H HN 0.377 nan 8.280 nan 0.000 0.504 106 I N 0.489 121.000 120.570 -0.098 0.000 2.353 106 I HA -0.211 3.951 4.170 -0.014 0.000 0.248 106 I C 1.812 177.897 176.117 -0.053 0.000 1.119 106 I CA 0.694 61.936 61.300 -0.096 0.000 1.417 106 I CB 0.044 37.907 38.000 -0.229 0.000 1.078 106 I HN 0.074 nan 8.210 nan 0.000 0.421 107 V N 1.045 120.882 119.914 -0.127 0.000 2.407 107 V HA -0.304 3.807 4.120 -0.014 0.000 0.248 107 V C 2.328 178.343 176.094 -0.132 0.000 1.055 107 V CA 1.881 64.061 62.300 -0.200 0.000 1.049 107 V CB -0.849 30.927 31.823 -0.079 0.000 0.662 107 V HN 0.520 nan 8.190 nan 0.000 0.455 108 Q N -0.728 119.040 119.800 -0.053 0.000 2.234 108 Q HA -0.195 4.137 4.340 -0.014 0.000 0.206 108 Q C 2.204 178.159 176.000 -0.075 0.000 0.980 108 Q CA 1.557 57.340 55.803 -0.035 0.000 0.869 108 Q CB -0.286 28.453 28.738 0.001 0.000 0.912 108 Q HN 0.598 nan 8.270 nan 0.000 0.436 109 M N -0.902 118.638 119.600 -0.100 0.000 2.229 109 M HA -0.093 4.379 4.480 -0.014 0.000 0.264 109 M C 1.132 177.220 176.300 -0.352 0.000 1.063 109 M CA 1.329 56.506 55.300 -0.205 0.000 1.114 109 M CB 0.039 32.493 32.600 -0.243 0.000 1.387 109 M HN 0.155 nan 8.290 nan 0.000 0.420 110 F N -0.010 119.682 119.950 -0.430 0.000 2.664 110 F HA 0.146 4.665 4.527 -0.013 0.000 0.296 110 F C 1.121 176.740 175.800 -0.302 0.000 1.125 110 F CA -0.008 57.663 58.000 -0.549 0.000 1.444 110 F CB 0.180 38.362 39.000 -1.364 0.000 1.114 110 F HN -0.078 nan 8.300 nan 0.000 0.576 111 I N 1.555 122.096 120.570 -0.048 0.000 2.696 111 I HA -0.020 4.141 4.170 -0.014 0.000 0.284 111 I C 0.165 176.314 176.117 0.054 0.000 1.129 111 I CA 0.240 61.598 61.300 0.097 0.000 1.410 111 I CB 0.261 38.306 38.000 0.075 0.000 1.399 111 I HN 0.170 nan 8.210 nan 0.000 0.579 112 N N 0.000 118.750 118.700 0.083 0.000 1.763 112 N HA 0.000 4.732 4.740 -0.014 0.000 0.220 112 N CA 0.000 53.077 53.050 0.045 0.000 0.885 112 N CB 0.000 38.522 38.487 0.059 0.000 1.341 112 N HN 0.000 nan 8.380 nan 0.000 0.667