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 2jac_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVSQETIKHV KDLIAENEIF VASKTYCPYS HAALNTLFEK LKVPRSKVLV DATA SEQUENCE LQLNDMKEGA DIQAALYEIN GQRTVPNIYI NGKHIGGNDD LQELRETGEL DATA SEQUENCE EELLEPIL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.318 176.300 0.030 0.000 1.140 1 M CA 0.000 55.318 55.300 0.030 0.000 0.988 1 M CB 0.000 32.619 32.600 0.032 0.000 1.302 2 V N 2.616 122.553 119.914 0.038 0.000 2.572 2 V HA 0.273 4.394 4.120 0.001 0.000 0.291 2 V C 0.585 176.696 176.094 0.028 0.000 1.039 2 V CA -0.102 62.220 62.300 0.036 0.000 1.055 2 V CB 0.754 32.603 31.823 0.044 0.000 0.969 2 V HN 0.847 nan 8.190 nan 0.000 0.482 3 S N 4.399 120.114 115.700 0.026 0.000 2.569 3 S HA 0.041 4.512 4.470 0.001 0.000 0.274 3 S C 0.830 175.441 174.600 0.018 0.000 1.353 3 S CA -0.322 57.890 58.200 0.020 0.000 1.023 3 S CB 0.703 63.914 63.200 0.019 0.000 0.876 3 S HN 0.684 nan 8.310 nan 0.000 0.540 4 Q N 0.415 120.221 119.800 0.011 0.000 2.230 4 Q HA -0.037 4.304 4.340 0.001 0.000 0.202 4 Q C 1.853 177.858 176.000 0.008 0.000 0.963 4 Q CA 0.918 56.725 55.803 0.006 0.000 0.866 4 Q CB -0.344 28.394 28.738 0.000 0.000 0.931 4 Q HN 0.774 nan 8.270 nan 0.000 0.452 5 E N 0.249 120.456 120.200 0.011 0.000 2.072 5 E HA -0.084 4.266 4.350 0.001 0.000 0.191 5 E C 1.782 178.407 176.600 0.042 0.000 0.985 5 E CA 1.103 57.510 56.400 0.012 0.000 0.801 5 E CB 0.130 29.831 29.700 0.001 0.000 0.750 5 E HN 0.296 nan 8.360 nan 0.000 0.452 6 T N 1.843 116.428 114.554 0.052 0.000 2.777 6 T HA -0.097 4.254 4.350 0.001 0.000 0.266 6 T C 1.939 176.676 174.700 0.061 0.000 1.040 6 T CA 0.775 62.925 62.100 0.083 0.000 1.141 6 T CB -0.025 68.881 68.868 0.063 0.000 0.868 6 T HN 0.078 nan 8.240 nan 0.000 0.444 7 I N 1.659 122.244 120.570 0.026 0.000 2.163 7 I HA -0.162 4.009 4.170 0.001 0.000 0.243 7 I C 2.457 178.564 176.117 -0.016 0.000 1.085 7 I CA 1.551 62.847 61.300 -0.006 0.000 1.347 7 I CB -1.040 36.953 38.000 -0.012 0.000 1.044 7 I HN 0.296 nan 8.210 nan 0.000 0.408 8 K N 0.150 120.554 120.400 0.006 0.000 2.057 8 K HA -0.249 4.072 4.320 0.001 0.000 0.207 8 K C 2.336 178.962 176.600 0.044 0.000 1.049 8 K CA 1.576 57.865 56.287 0.004 0.000 0.931 8 K CB -0.357 32.147 32.500 0.005 0.000 0.714 8 K HN 0.438 nan 8.250 nan 0.000 0.440 9 H N -0.266 118.775 119.070 -0.049 0.000 2.319 9 H HA -0.118 4.439 4.556 0.002 0.000 0.299 9 H C 1.970 177.254 175.328 -0.074 0.000 1.092 9 H CA 1.567 57.590 56.048 -0.043 0.000 1.302 9 H CB 0.233 29.985 29.762 -0.017 0.000 1.373 9 H HN 0.051 nan 8.280 nan 0.000 0.497 10 V N 1.222 121.078 119.914 -0.097 0.000 2.343 10 V HA -0.244 3.877 4.120 0.001 0.000 0.247 10 V C 2.345 178.229 176.094 -0.349 0.000 1.051 10 V CA 1.980 64.123 62.300 -0.260 0.000 1.036 10 V CB -0.411 31.296 31.823 -0.194 0.000 0.654 10 V HN 0.396 nan 8.190 nan 0.000 0.451 11 K N -0.213 120.042 120.400 -0.242 0.000 2.097 11 K HA -0.198 4.123 4.320 0.001 0.000 0.206 11 K C 1.907 178.369 176.600 -0.230 0.000 1.049 11 K CA 1.734 57.862 56.287 -0.265 0.000 0.933 11 K CB -0.293 32.111 32.500 -0.160 0.000 0.717 11 K HN 0.455 nan 8.250 nan 0.000 0.442 12 D N 0.947 121.270 120.400 -0.129 0.000 2.117 12 D HA -0.115 4.526 4.640 0.001 0.000 0.198 12 D C 1.900 178.146 176.300 -0.090 0.000 0.982 12 D CA 0.934 54.893 54.000 -0.068 0.000 0.828 12 D CB -0.157 40.657 40.800 0.025 0.000 0.967 12 D HN 0.106 nan 8.370 nan 0.000 0.464 13 L N 0.361 121.505 121.223 -0.131 0.000 2.083 13 L HA -0.104 4.236 4.340 0.001 0.000 0.209 13 L C 2.440 179.199 176.870 -0.185 0.000 1.083 13 L CA 0.630 55.413 54.840 -0.094 0.000 0.752 13 L CB -0.250 41.775 42.059 -0.057 0.000 0.899 13 L HN 0.034 nan 8.230 nan 0.000 0.433 14 I N -0.171 120.088 120.570 -0.519 0.000 2.315 14 I HA -0.251 3.920 4.170 0.001 0.000 0.248 14 I C 2.700 178.668 176.117 -0.248 0.000 1.117 14 I CA 1.161 62.089 61.300 -0.621 0.000 1.404 14 I CB -0.349 37.041 38.000 -1.018 0.000 1.071 14 I HN 0.188 nan 8.210 nan 0.000 0.419 15 A N 0.263 122.968 122.820 -0.192 0.000 2.016 15 A HA -0.124 4.197 4.320 0.001 0.000 0.217 15 A C 1.982 179.547 177.584 -0.033 0.000 1.162 15 A CA 1.078 53.061 52.037 -0.090 0.000 0.662 15 A CB -0.382 18.569 19.000 -0.082 0.000 0.812 15 A HN 0.441 nan 8.150 nan 0.000 0.450 16 E N 0.271 120.458 120.200 -0.021 0.000 2.489 16 E HA 0.062 4.413 4.350 0.001 0.000 0.193 16 E C -0.582 176.044 176.600 0.044 0.000 1.057 16 E CA -0.105 56.304 56.400 0.015 0.000 0.866 16 E CB 0.122 29.836 29.700 0.023 0.000 0.916 16 E HN 0.453 nan 8.360 nan 0.000 0.500 17 N N 0.710 119.446 118.700 0.061 0.000 2.352 17 N HA 0.080 4.821 4.740 0.001 0.000 0.291 17 N C 0.011 175.582 175.510 0.102 0.000 1.040 17 N CA -0.164 52.945 53.050 0.098 0.000 0.864 17 N CB 1.755 40.337 38.487 0.158 0.000 1.440 17 N HN 0.009 nan 8.380 nan 0.000 0.483 18 E N 1.178 121.432 120.200 0.088 0.000 2.097 18 E HA -0.069 4.282 4.350 0.001 0.000 0.196 18 E C 0.112 176.778 176.600 0.110 0.000 1.000 18 E CA 1.101 57.552 56.400 0.085 0.000 0.804 18 E CB 0.299 30.041 29.700 0.069 0.000 0.740 18 E HN 0.534 nan 8.360 nan 0.000 0.454 19 I N -0.016 120.629 120.570 0.127 0.000 2.498 19 I HA 0.276 4.447 4.170 0.001 0.000 0.290 19 I C -1.077 175.160 176.117 0.200 0.000 1.032 19 I CA -0.939 60.447 61.300 0.144 0.000 1.073 19 I CB 1.852 39.897 38.000 0.074 0.000 1.251 19 I HN -0.107 nan 8.210 nan 0.000 0.426 20 F N 7.197 127.200 119.950 0.088 0.000 2.493 20 F HA 0.701 5.229 4.527 0.002 0.000 0.329 20 F C -1.290 174.572 175.800 0.103 0.000 1.126 20 F CA -0.557 57.491 58.000 0.080 0.000 0.937 20 F CB 1.450 40.482 39.000 0.054 0.000 1.146 20 F HN 0.049 nan 8.300 nan 0.000 0.442 21 V N 6.047 125.623 119.914 -0.564 0.000 2.447 21 V HA 0.618 4.739 4.120 0.001 0.000 0.292 21 V C -0.216 175.552 176.094 -0.543 0.000 1.021 21 V CA -0.823 61.252 62.300 -0.375 0.000 0.850 21 V CB 1.225 32.937 31.823 -0.186 0.000 1.005 21 V HN 1.005 nan 8.190 nan 0.000 0.426 22 A N 3.723 126.321 122.820 -0.370 0.000 2.354 22 A HA 0.801 5.122 4.320 0.001 0.000 0.281 22 A C 0.284 177.802 177.584 -0.111 0.000 1.174 22 A CA 0.141 52.053 52.037 -0.209 0.000 0.828 22 A CB 0.894 19.929 19.000 0.057 0.000 1.099 22 A HN 0.912 nan 8.150 nan 0.000 0.516 23 S N 2.221 117.849 115.700 -0.120 0.000 2.732 23 S HA 0.780 5.250 4.470 0.001 0.000 0.293 23 S C -1.039 173.476 174.600 -0.141 0.000 1.159 23 S CA -0.723 57.412 58.200 -0.108 0.000 0.847 23 S CB 1.318 64.462 63.200 -0.094 0.000 1.169 23 S HN 0.662 nan 8.310 nan 0.000 0.501 24 K N 0.945 121.215 120.400 -0.217 0.000 2.513 24 K HA 0.296 4.617 4.320 0.001 0.000 0.251 24 K C 0.812 177.169 176.600 -0.404 0.000 0.939 24 K CA -0.248 55.808 56.287 -0.384 0.000 0.793 24 K CB 1.720 33.844 32.500 -0.627 0.000 1.241 24 K HN 0.830 nan 8.250 nan 0.000 0.431 25 T N -0.868 113.513 114.554 -0.288 0.000 2.737 25 T HA -0.250 4.101 4.350 0.001 0.000 0.269 25 T C 1.633 176.351 174.700 0.030 0.000 1.040 25 T CA 1.577 63.638 62.100 -0.065 0.000 1.142 25 T CB -0.475 68.409 68.868 0.027 0.000 0.861 25 T HN 0.699 nan 8.240 nan 0.000 0.456 26 Y N -0.231 120.094 120.300 0.042 0.000 2.466 26 Y HA 0.560 5.111 4.550 0.001 0.000 0.272 26 Y C 1.258 177.072 175.900 -0.143 0.000 1.169 26 Y CA -2.362 55.747 58.100 0.015 0.000 1.285 26 Y CB -1.289 37.184 38.460 0.022 0.000 1.078 26 Y HN 0.296 nan 8.280 nan 0.000 0.523 27 C N 4.757 123.848 119.300 -0.348 0.000 2.442 27 C HA 0.291 4.752 4.460 0.001 0.000 0.362 27 C C -0.848 173.809 174.990 -0.555 0.000 1.242 27 C CA -1.913 56.947 59.018 -0.264 0.000 1.741 27 C CB 0.238 27.855 27.740 -0.204 0.000 2.378 27 C HN 0.355 nan 8.230 nan 0.000 0.549 28 P HA -0.113 nan 4.420 nan 0.000 0.216 28 P C 0.591 177.642 177.300 -0.414 0.000 1.150 28 P CA 1.717 64.549 63.100 -0.446 0.000 0.837 28 P CB -0.061 31.339 31.700 -0.501 0.000 0.786 29 Y N -0.919 119.313 120.300 -0.112 0.000 2.314 29 Y HA -0.063 4.488 4.550 0.001 0.000 0.293 29 Y C 2.570 178.421 175.900 -0.083 0.000 1.129 29 Y CA 1.108 59.166 58.100 -0.070 0.000 1.201 29 Y CB -1.243 37.184 38.460 -0.054 0.000 0.999 29 Y HN -0.078 nan 8.280 nan 0.000 0.541 30 S N -1.073 114.617 115.700 -0.018 0.000 2.371 30 S HA -0.164 4.307 4.470 0.001 0.000 0.224 30 S C 1.604 176.218 174.600 0.023 0.000 1.029 30 S CA 1.197 59.374 58.200 -0.039 0.000 0.978 30 S CB -0.465 62.671 63.200 -0.108 0.000 0.833 30 S HN 0.615 nan 8.310 nan 0.000 0.466 31 H N 1.100 120.162 119.070 -0.013 0.000 2.352 31 H HA -0.038 4.519 4.556 0.002 0.000 0.299 31 H C 2.471 177.792 175.328 -0.013 0.000 1.097 31 H CA 0.926 56.967 56.048 -0.011 0.000 1.311 31 H CB -0.142 29.607 29.762 -0.022 0.000 1.377 31 H HN 0.435 nan 8.280 nan 0.000 0.504 32 A N 1.275 124.154 122.820 0.098 0.000 1.877 32 A HA -0.143 4.178 4.320 0.001 0.000 0.216 32 A C 2.572 180.169 177.584 0.022 0.000 1.186 32 A CA 1.472 53.538 52.037 0.048 0.000 0.620 32 A CB -0.970 18.049 19.000 0.031 0.000 0.822 32 A HN 0.469 nan 8.150 nan 0.000 0.443 33 A N -0.325 122.502 122.820 0.012 0.000 1.902 33 A HA -0.021 4.300 4.320 0.001 0.000 0.217 33 A C 2.179 179.699 177.584 -0.108 0.000 1.181 33 A CA 1.500 53.514 52.037 -0.039 0.000 0.623 33 A CB -0.605 18.372 19.000 -0.038 0.000 0.818 33 A HN 0.470 nan 8.150 nan 0.000 0.443 34 L N -0.025 121.142 121.223 -0.093 0.000 2.093 34 L HA -0.182 4.158 4.340 0.001 0.000 0.208 34 L C 2.634 179.436 176.870 -0.113 0.000 1.085 34 L CA 1.397 56.117 54.840 -0.200 0.000 0.755 34 L CB -0.679 41.383 42.059 0.004 0.000 0.904 34 L HN 0.594 nan 8.230 nan 0.000 0.435 35 N N -0.012 118.698 118.700 0.016 0.000 2.069 35 N HA -0.185 4.556 4.740 0.001 0.000 0.191 35 N C 1.645 177.163 175.510 0.015 0.000 1.031 35 N CA 2.169 55.252 53.050 0.054 0.000 0.852 35 N CB 0.018 38.534 38.487 0.048 0.000 1.018 35 N HN 0.230 nan 8.380 nan 0.000 0.423 36 T N 2.127 116.664 114.554 -0.028 0.000 2.708 36 T HA -0.057 4.293 4.350 0.001 0.000 0.266 36 T C 2.117 176.777 174.700 -0.065 0.000 1.037 36 T CA 1.080 63.158 62.100 -0.036 0.000 1.146 36 T CB -0.228 68.614 68.868 -0.042 0.000 0.865 36 T HN 0.170 nan 8.240 nan 0.000 0.435 37 L N -0.429 120.693 121.223 -0.168 0.000 1.994 37 L HA -0.066 4.275 4.340 0.001 0.000 0.208 37 L C 2.423 179.213 176.870 -0.134 0.000 1.071 37 L CA 1.500 56.192 54.840 -0.248 0.000 0.745 37 L CB -0.553 41.190 42.059 -0.526 0.000 0.892 37 L HN 0.215 nan 8.230 nan 0.000 0.431 38 F N -0.130 119.823 119.950 0.005 0.000 2.187 38 F HA -0.077 4.450 4.527 -0.001 0.000 0.295 38 F C 2.552 178.352 175.800 0.001 0.000 1.091 38 F CA 0.859 58.861 58.000 0.002 0.000 1.308 38 F CB -0.566 38.434 39.000 -0.001 0.000 1.030 38 F HN 0.081 nan 8.300 nan 0.000 0.487 39 E N 0.041 120.352 120.200 0.186 0.000 2.079 39 E HA -0.044 4.307 4.350 0.001 0.000 0.191 39 E C 2.022 178.659 176.600 0.062 0.000 0.961 39 E CA 0.486 56.948 56.400 0.104 0.000 0.823 39 E CB -0.094 29.654 29.700 0.080 0.000 0.789 39 E HN 0.306 nan 8.360 nan 0.000 0.459 40 K N 0.662 121.088 120.400 0.043 0.000 2.103 40 K HA 0.036 4.357 4.320 0.001 0.000 0.204 40 K C 1.954 178.566 176.600 0.021 0.000 1.052 40 K CA 0.745 57.047 56.287 0.024 0.000 0.945 40 K CB 0.177 32.684 32.500 0.012 0.000 0.722 40 K HN 0.066 nan 8.250 nan 0.000 0.443 41 L N 0.417 121.653 121.223 0.021 0.000 2.585 41 L HA 0.110 4.451 4.340 0.001 0.000 0.226 41 L C 0.023 176.917 176.870 0.039 0.000 1.113 41 L CA 0.042 54.893 54.840 0.018 0.000 0.876 41 L CB 0.071 42.128 42.059 -0.004 0.000 1.072 41 L HN 0.097 nan 8.230 nan 0.000 0.468 42 K N -0.052 120.386 120.400 0.064 0.000 3.069 42 K HA -0.159 4.162 4.320 0.001 0.000 0.267 42 K C -0.138 176.521 176.600 0.099 0.000 1.082 42 K CA 0.026 56.362 56.287 0.081 0.000 0.782 42 K CB -1.969 30.561 32.500 0.051 0.000 1.230 42 K HN 0.082 nan 8.250 nan 0.000 0.488 43 V N 1.314 121.306 119.914 0.130 0.000 2.572 43 V HA 0.071 4.192 4.120 0.001 0.000 0.291 43 V C -1.661 174.569 176.094 0.227 0.000 1.039 43 V CA -1.097 61.289 62.300 0.144 0.000 1.055 43 V CB 0.636 32.520 31.823 0.102 0.000 0.969 43 V HN 0.057 nan 8.190 nan 0.000 0.482 44 P HA 0.178 nan 4.420 nan 0.000 0.267 44 P C 0.762 178.148 177.300 0.143 0.000 1.205 44 P CA -0.257 62.906 63.100 0.105 0.000 0.765 44 P CB 0.461 32.199 31.700 0.064 0.000 0.828 45 R N 1.844 122.349 120.500 0.009 0.000 2.117 45 R HA -0.119 4.222 4.340 0.001 0.000 0.243 45 R C 1.776 178.100 176.300 0.039 0.000 1.143 45 R CA 1.987 58.036 56.100 -0.085 0.000 0.968 45 R CB -1.331 28.774 30.300 -0.325 0.000 0.863 45 R HN 0.587 nan 8.270 nan 0.000 0.444 46 S N 0.664 116.379 115.700 0.026 0.000 2.547 46 S HA 0.005 4.476 4.470 0.001 0.000 0.235 46 S C 1.395 176.034 174.600 0.065 0.000 0.980 46 S CA 0.689 58.910 58.200 0.036 0.000 0.941 46 S CB 0.093 63.305 63.200 0.020 0.000 0.763 46 S HN 0.111 nan 8.310 nan 0.000 0.532 47 K N 0.880 121.338 120.400 0.097 0.000 2.374 47 K HA 0.361 4.682 4.320 0.001 0.000 0.196 47 K C -0.233 176.440 176.600 0.121 0.000 1.023 47 K CA 0.104 56.450 56.287 0.099 0.000 1.103 47 K CB 0.713 33.270 32.500 0.094 0.000 0.848 47 K HN 0.326 nan 8.250 nan 0.000 0.528 48 V N 2.121 122.130 119.914 0.159 0.000 2.540 48 V HA 0.304 4.424 4.120 0.001 0.000 0.302 48 V C -0.795 175.376 176.094 0.128 0.000 1.035 48 V CA -1.191 61.205 62.300 0.161 0.000 0.873 48 V CB 2.014 33.982 31.823 0.242 0.000 0.992 48 V HN -0.020 nan 8.190 nan 0.000 0.428 49 L N 6.432 127.702 121.223 0.078 0.000 2.265 49 L HA 0.659 5.000 4.340 0.001 0.000 0.289 49 L C -0.526 176.287 176.870 -0.096 0.000 1.033 49 L CA 0.141 54.997 54.840 0.027 0.000 0.814 49 L CB 1.450 43.554 42.059 0.076 0.000 1.203 49 L HN 0.463 nan 8.230 nan 0.000 0.423 50 V N 6.974 126.853 119.914 -0.057 0.000 2.334 50 V HA 0.396 4.517 4.120 0.001 0.000 0.281 50 V C -0.030 175.991 176.094 -0.121 0.000 1.016 50 V CA -0.509 61.729 62.300 -0.104 0.000 0.832 50 V CB 1.307 33.146 31.823 0.026 0.000 0.999 50 V HN 0.577 nan 8.190 nan 0.000 0.439 51 L N 5.133 126.228 121.223 -0.212 0.000 2.272 51 L HA 0.501 4.842 4.340 0.001 0.000 0.289 51 L C -0.031 176.776 176.870 -0.105 0.000 1.032 51 L CA -0.552 54.205 54.840 -0.139 0.000 0.810 51 L CB 1.435 43.402 42.059 -0.154 0.000 1.205 51 L HN 0.510 nan 8.230 nan 0.000 0.422 52 Q N 4.726 124.488 119.800 -0.063 0.000 2.490 52 Q HA 0.225 4.565 4.340 0.001 0.000 0.226 52 Q C 1.025 176.996 176.000 -0.048 0.000 1.132 52 Q CA -0.133 55.633 55.803 -0.063 0.000 0.928 52 Q CB 1.373 30.087 28.738 -0.041 0.000 1.299 52 Q HN 0.732 nan 8.270 nan 0.000 0.528 53 L N 1.294 122.485 121.223 -0.053 0.000 2.127 53 L HA -0.252 4.089 4.340 0.001 0.000 0.211 53 L C 1.871 178.739 176.870 -0.004 0.000 1.089 53 L CA 1.215 56.044 54.840 -0.019 0.000 0.757 53 L CB -0.531 41.523 42.059 -0.009 0.000 0.899 53 L HN 0.527 nan 8.230 nan 0.000 0.434 54 N N -1.139 117.547 118.700 -0.023 0.000 2.520 54 N HA -0.175 4.566 4.740 0.001 0.000 0.185 54 N C 0.635 176.171 175.510 0.042 0.000 1.068 54 N CA 1.004 54.072 53.050 0.031 0.000 0.911 54 N CB -0.263 38.256 38.487 0.052 0.000 0.961 54 N HN 0.355 nan 8.380 nan 0.000 0.446 55 D N -0.183 120.229 120.400 0.019 0.000 2.431 55 D HA 0.247 4.888 4.640 0.001 0.000 0.213 55 D C -0.100 176.215 176.300 0.024 0.000 1.130 55 D CA 0.039 54.055 54.000 0.026 0.000 0.834 55 D CB 0.501 41.312 40.800 0.019 0.000 0.985 55 D HN 0.312 nan 8.370 nan 0.000 0.504 56 M N 0.165 119.779 119.600 0.024 0.000 2.456 56 M HA 0.252 4.733 4.480 0.001 0.000 0.324 56 M C 1.317 177.638 176.300 0.035 0.000 1.124 56 M CA -0.634 54.684 55.300 0.029 0.000 0.959 56 M CB 3.263 35.879 32.600 0.026 0.000 1.692 56 M HN -0.356 nan 8.290 nan 0.000 0.444 57 K N 1.182 121.605 120.400 0.037 0.000 2.063 57 K HA -0.176 4.145 4.320 0.001 0.000 0.208 57 K C 1.007 177.632 176.600 0.042 0.000 1.048 57 K CA 1.916 58.225 56.287 0.038 0.000 0.928 57 K CB 0.255 32.777 32.500 0.037 0.000 0.713 57 K HN 0.582 nan 8.250 nan 0.000 0.442 58 E N -0.430 119.799 120.200 0.050 0.000 2.465 58 E HA 0.098 4.448 4.350 0.001 0.000 0.191 58 E C 1.167 177.796 176.600 0.048 0.000 1.053 58 E CA 0.218 56.651 56.400 0.055 0.000 0.869 58 E CB 0.269 30.016 29.700 0.079 0.000 0.977 58 E HN 0.497 nan 8.360 nan 0.000 0.483 59 G N 0.862 109.687 108.800 0.041 0.000 2.513 59 G HA2 -0.361 3.600 3.960 0.001 0.000 0.219 59 G HA3 -0.361 3.600 3.960 0.001 0.000 0.219 59 G C 1.618 176.543 174.900 0.041 0.000 1.160 59 G CA 1.049 46.171 45.100 0.036 0.000 0.767 59 G HN 0.432 nan 8.290 nan 0.000 0.571 60 A N 0.791 123.636 122.820 0.041 0.000 1.902 60 A HA -0.060 4.260 4.320 0.001 0.000 0.217 60 A C 2.122 179.732 177.584 0.043 0.000 1.181 60 A CA 2.107 54.168 52.037 0.040 0.000 0.623 60 A CB -0.442 18.579 19.000 0.035 0.000 0.818 60 A HN 0.310 nan 8.150 nan 0.000 0.443 61 D N -0.027 120.400 120.400 0.045 0.000 2.144 61 D HA -0.103 4.538 4.640 0.001 0.000 0.199 61 D C 1.882 178.213 176.300 0.053 0.000 0.984 61 D CA 1.127 55.156 54.000 0.048 0.000 0.834 61 D CB -0.281 40.550 40.800 0.051 0.000 0.955 61 D HN 0.538 nan 8.370 nan 0.000 0.465 62 I N 0.659 121.260 120.570 0.053 0.000 2.252 62 I HA -0.255 3.916 4.170 0.001 0.000 0.245 62 I C 2.620 178.782 176.117 0.075 0.000 1.102 62 I CA 0.899 62.232 61.300 0.055 0.000 1.385 62 I CB -0.202 37.831 38.000 0.055 0.000 1.064 62 I HN -0.032 nan 8.210 nan 0.000 0.414 63 Q N 0.985 120.830 119.800 0.075 0.000 2.124 63 Q HA -0.196 4.145 4.340 0.001 0.000 0.202 63 Q C 2.263 178.326 176.000 0.105 0.000 0.977 63 Q CA 1.737 57.593 55.803 0.089 0.000 0.850 63 Q CB -0.031 28.748 28.738 0.068 0.000 0.901 63 Q HN 0.545 nan 8.270 nan 0.000 0.429 64 A N 0.405 123.277 122.820 0.087 0.000 1.929 64 A HA -0.016 4.305 4.320 0.001 0.000 0.216 64 A C 2.236 179.899 177.584 0.131 0.000 1.176 64 A CA 1.310 53.413 52.037 0.109 0.000 0.628 64 A CB -0.807 18.235 19.000 0.070 0.000 0.816 64 A HN 0.522 nan 8.150 nan 0.000 0.444 65 A N -0.022 122.847 122.820 0.082 0.000 1.902 65 A HA -0.069 4.252 4.320 0.001 0.000 0.217 65 A C 2.146 179.752 177.584 0.037 0.000 1.181 65 A CA 1.518 53.584 52.037 0.048 0.000 0.623 65 A CB -0.640 18.372 19.000 0.020 0.000 0.818 65 A HN 0.466 nan 8.150 nan 0.000 0.443 66 L N -2.118 119.142 121.223 0.063 0.000 2.083 66 L HA -0.210 4.131 4.340 0.001 0.000 0.209 66 L C 2.589 179.490 176.870 0.052 0.000 1.083 66 L CA 1.864 56.741 54.840 0.062 0.000 0.752 66 L CB -0.616 41.523 42.059 0.134 0.000 0.899 66 L HN 0.644 nan 8.230 nan 0.000 0.433 67 Y N 0.860 121.164 120.300 0.007 0.000 2.181 67 Y HA -0.295 4.255 4.550 0.001 0.000 0.288 67 Y C 2.534 178.426 175.900 -0.014 0.000 1.146 67 Y CA 1.794 59.893 58.100 -0.002 0.000 1.164 67 Y CB 0.068 38.532 38.460 0.007 0.000 0.982 67 Y HN 0.111 nan 8.280 nan 0.000 0.515 68 E N 0.558 120.716 120.200 -0.069 0.000 2.077 68 E HA -0.189 4.161 4.350 0.001 0.000 0.193 68 E C 1.988 178.480 176.600 -0.180 0.000 0.989 68 E CA 2.005 58.327 56.400 -0.130 0.000 0.800 68 E CB -0.347 29.351 29.700 -0.004 0.000 0.746 68 E HN 0.648 nan 8.360 nan 0.000 0.452 69 I N 0.800 121.289 120.570 -0.135 0.000 2.193 69 I HA -0.202 3.968 4.170 0.001 0.000 0.240 69 I C 1.716 177.735 176.117 -0.163 0.000 1.084 69 I CA 1.565 62.790 61.300 -0.126 0.000 1.365 69 I CB -0.252 37.688 38.000 -0.099 0.000 1.064 69 I HN 0.248 nan 8.210 nan 0.000 0.410 70 N N -0.422 118.146 118.700 -0.220 0.000 2.171 70 N HA 0.121 4.862 4.740 0.001 0.000 0.212 70 N C 1.365 176.723 175.510 -0.254 0.000 1.184 70 N CA 0.698 53.570 53.050 -0.296 0.000 0.888 70 N CB 1.456 39.532 38.487 -0.684 0.000 1.038 70 N HN 0.333 nan 8.380 nan 0.000 0.517 71 G N 1.341 109.929 108.800 -0.353 0.000 2.184 71 G HA2 -0.364 3.597 3.960 0.001 0.000 0.264 71 G HA3 -0.364 3.597 3.960 0.001 0.000 0.264 71 G C -0.143 174.732 174.900 -0.041 0.000 0.975 71 G CA 0.459 45.308 45.100 -0.420 0.000 0.642 71 G HN 0.591 nan 8.290 nan 0.000 0.536 72 Q N -0.262 119.564 119.800 0.044 0.000 2.259 72 Q HA 0.611 4.951 4.340 0.001 0.000 0.249 72 Q C 1.377 177.529 176.000 0.254 0.000 0.914 72 Q CA -0.774 55.126 55.803 0.161 0.000 0.904 72 Q CB 0.492 29.329 28.738 0.164 0.000 1.213 72 Q HN 0.383 nan 8.270 nan 0.000 0.428 73 R N 1.025 121.644 120.500 0.199 0.000 2.307 73 R HA 0.110 4.451 4.340 0.001 0.000 0.200 73 R C 0.381 176.723 176.300 0.070 0.000 0.893 73 R CA 0.572 56.750 56.100 0.130 0.000 1.042 73 R CB 0.774 31.097 30.300 0.038 0.000 1.059 73 R HN 0.727 nan 8.270 nan 0.000 0.530 74 T N -1.071 113.517 114.554 0.056 0.000 2.936 74 T HA 0.521 4.872 4.350 0.001 0.000 0.282 74 T C 0.290 175.010 174.700 0.033 0.000 1.003 74 T CA -0.770 61.343 62.100 0.022 0.000 1.005 74 T CB 1.904 70.752 68.868 -0.034 0.000 1.097 74 T HN -0.075 nan 8.240 nan 0.000 0.532 75 V N -1.612 118.311 119.914 0.015 0.000 2.815 75 V HA 0.798 4.919 4.120 0.001 0.000 0.314 75 V C -2.715 173.381 176.094 0.003 0.000 1.064 75 V CA -2.828 59.480 62.300 0.013 0.000 0.952 75 V CB 1.225 33.040 31.823 -0.012 0.000 1.020 75 V HN 0.928 nan 8.190 nan 0.000 0.439 76 P HA 0.235 nan 4.420 nan 0.000 0.274 76 P C -1.070 176.249 177.300 0.031 0.000 1.231 76 P CA -0.044 63.056 63.100 0.001 0.000 0.790 76 P CB 0.672 32.365 31.700 -0.012 0.000 0.951 77 N N 2.034 120.781 118.700 0.080 0.000 2.569 77 N HA 0.377 5.118 4.740 0.001 0.000 0.254 77 N C -0.739 174.920 175.510 0.248 0.000 1.004 77 N CA -0.558 52.604 53.050 0.186 0.000 0.904 77 N CB 0.306 38.959 38.487 0.276 0.000 1.165 77 N HN 0.291 nan 8.380 nan 0.000 0.513 78 I N 2.744 123.392 120.570 0.130 0.000 2.392 78 I HA 0.326 4.497 4.170 0.001 0.000 0.295 78 I C -0.879 175.306 176.117 0.114 0.000 0.985 78 I CA -0.618 60.762 61.300 0.134 0.000 1.221 78 I CB 0.885 38.878 38.000 -0.011 0.000 1.366 78 I HN 0.403 nan 8.210 nan 0.000 0.467 79 Y N 5.585 126.013 120.300 0.213 0.000 2.442 79 Y HA 0.616 5.167 4.550 0.001 0.000 0.344 79 Y C -0.344 175.624 175.900 0.114 0.000 0.976 79 Y CA -0.637 57.568 58.100 0.175 0.000 1.040 79 Y CB 2.098 40.672 38.460 0.189 0.000 1.228 79 Y HN 0.309 nan 8.280 nan 0.000 0.451 80 I N 3.127 123.815 120.570 0.197 0.000 2.439 80 I HA 0.240 4.411 4.170 0.001 0.000 0.285 80 I C -0.420 175.769 176.117 0.119 0.000 1.021 80 I CA -0.691 60.684 61.300 0.125 0.000 1.091 80 I CB 1.364 39.395 38.000 0.052 0.000 1.242 80 I HN 0.791 nan 8.210 nan 0.000 0.439 81 N N 4.701 123.468 118.700 0.112 0.000 2.738 81 N HA -0.213 4.528 4.740 0.001 0.000 0.249 81 N C 1.002 176.570 175.510 0.096 0.000 1.047 81 N CA 0.637 53.738 53.050 0.084 0.000 0.707 81 N CB -0.477 38.045 38.487 0.058 0.000 0.937 81 N HN 1.170 nan 8.380 nan 0.000 0.545 82 G N -0.239 108.641 108.800 0.133 0.000 2.220 82 G HA2 -0.403 3.558 3.960 0.001 0.000 0.269 82 G HA3 -0.403 3.558 3.960 0.001 0.000 0.269 82 G C 0.087 175.152 174.900 0.275 0.000 0.977 82 G CA 0.967 46.150 45.100 0.139 0.000 0.634 82 G HN 0.561 nan 8.290 nan 0.000 0.539 83 K N 0.836 121.376 120.400 0.233 0.000 2.227 83 K HA 0.357 4.678 4.320 0.001 0.000 0.280 83 K C 0.038 176.687 176.600 0.080 0.000 1.041 83 K CA -0.797 55.586 56.287 0.160 0.000 0.905 83 K CB 0.270 32.809 32.500 0.064 0.000 1.068 83 K HN 0.361 nan 8.250 nan 0.000 0.470 84 H N 5.032 123.965 119.070 -0.230 0.000 2.899 84 H HA 0.024 4.581 4.556 0.002 0.000 0.303 84 H C 0.480 175.583 175.328 -0.375 0.000 1.042 84 H CA -0.190 55.416 56.048 -0.737 0.000 1.479 84 H CB 0.773 30.145 29.762 -0.650 0.000 1.493 84 H HN 0.577 nan 8.280 nan 0.000 0.534 85 I N 4.392 124.569 120.570 -0.654 0.000 2.556 85 I HA 0.131 4.302 4.170 0.001 0.000 0.251 85 I C 1.710 177.443 176.117 -0.639 0.000 1.105 85 I CA 1.558 62.578 61.300 -0.466 0.000 1.436 85 I CB -0.175 37.679 38.000 -0.243 0.000 1.139 85 I HN 0.995 nan 8.210 nan 0.000 0.438 86 G N -1.022 107.304 108.800 -0.790 0.000 2.317 86 G HA2 0.170 4.131 3.960 0.001 0.000 0.196 86 G HA3 0.170 4.131 3.960 0.001 0.000 0.196 86 G C 0.107 174.886 174.900 -0.201 0.000 1.255 86 G CA -0.451 44.329 45.100 -0.533 0.000 1.243 86 G HN 0.583 nan 8.290 nan 0.000 0.535 87 G N -0.817 107.906 108.800 -0.129 0.000 2.606 87 G HA2 0.467 4.428 3.960 0.001 0.000 0.262 87 G HA3 0.467 4.428 3.960 0.001 0.000 0.262 87 G C 0.845 175.703 174.900 -0.069 0.000 1.394 87 G CA 0.923 45.975 45.100 -0.078 0.000 1.044 87 G HN 0.976 nan 8.290 nan 0.000 0.553 88 N N 0.237 118.917 118.700 -0.034 0.000 2.084 88 N HA -0.154 4.587 4.740 0.001 0.000 0.190 88 N C 1.835 177.337 175.510 -0.013 0.000 1.030 88 N CA 2.257 55.308 53.050 0.002 0.000 0.849 88 N CB -0.154 38.389 38.487 0.092 0.000 1.012 88 N HN 0.504 nan 8.380 nan 0.000 0.423 89 D N -0.105 120.279 120.400 -0.027 0.000 2.149 89 D HA -0.188 4.453 4.640 0.001 0.000 0.198 89 D C 1.083 177.355 176.300 -0.046 0.000 0.990 89 D CA 1.318 55.300 54.000 -0.029 0.000 0.839 89 D CB -0.709 40.064 40.800 -0.045 0.000 0.948 89 D HN 0.337 nan 8.370 nan 0.000 0.460 90 D N -0.101 120.256 120.400 -0.072 0.000 2.117 90 D HA -0.101 4.539 4.640 0.001 0.000 0.198 90 D C 2.171 178.421 176.300 -0.083 0.000 0.982 90 D CA 0.519 54.464 54.000 -0.091 0.000 0.828 90 D CB -0.204 40.510 40.800 -0.143 0.000 0.967 90 D HN 0.179 nan 8.370 nan 0.000 0.464 91 L N 1.356 122.533 121.223 -0.077 0.000 2.046 91 L HA -0.186 4.155 4.340 0.001 0.000 0.208 91 L C 2.164 179.007 176.870 -0.046 0.000 1.077 91 L CA 1.625 56.425 54.840 -0.066 0.000 0.747 91 L CB -0.472 41.550 42.059 -0.062 0.000 0.896 91 L HN -0.118 nan 8.230 nan 0.000 0.432 92 Q N -0.419 119.362 119.800 -0.032 0.000 2.119 92 Q HA -0.241 4.100 4.340 0.001 0.000 0.201 92 Q C 2.101 178.088 176.000 -0.022 0.000 0.972 92 Q CA 1.644 57.435 55.803 -0.020 0.000 0.847 92 Q CB -0.323 28.411 28.738 -0.006 0.000 0.903 92 Q HN 0.715 nan 8.270 nan 0.000 0.433 93 E N 1.099 121.281 120.200 -0.029 0.000 2.058 93 E HA -0.150 4.201 4.350 0.001 0.000 0.194 93 E C 1.990 178.572 176.600 -0.030 0.000 0.997 93 E CA 0.998 57.381 56.400 -0.029 0.000 0.801 93 E CB -0.336 29.341 29.700 -0.037 0.000 0.746 93 E HN 0.303 nan 8.360 nan 0.000 0.450 94 L N 0.074 121.275 121.223 -0.038 0.000 2.131 94 L HA -0.117 4.223 4.340 0.001 0.000 0.210 94 L C 2.821 179.675 176.870 -0.026 0.000 1.092 94 L CA 1.179 55.997 54.840 -0.036 0.000 0.759 94 L CB -0.351 41.681 42.059 -0.045 0.000 0.903 94 L HN 0.146 nan 8.230 nan 0.000 0.435 95 R N 0.029 120.514 120.500 -0.025 0.000 2.090 95 R HA -0.128 4.213 4.340 0.001 0.000 0.228 95 R C 2.066 178.358 176.300 -0.014 0.000 1.110 95 R CA 1.225 57.315 56.100 -0.018 0.000 0.973 95 R CB -0.148 30.142 30.300 -0.017 0.000 0.869 95 R HN 0.491 nan 8.270 nan 0.000 0.440 96 E N -0.307 119.884 120.200 -0.014 0.000 2.208 96 E HA -0.104 4.246 4.350 0.001 0.000 0.193 96 E C 1.602 178.196 176.600 -0.011 0.000 0.988 96 E CA 1.572 57.965 56.400 -0.010 0.000 0.828 96 E CB 0.044 29.738 29.700 -0.010 0.000 0.763 96 E HN 0.389 nan 8.360 nan 0.000 0.478 97 T N -2.736 111.810 114.554 -0.014 0.000 3.129 97 T HA 0.227 4.578 4.350 0.001 0.000 0.251 97 T C 1.483 176.176 174.700 -0.011 0.000 1.117 97 T CA 0.262 62.355 62.100 -0.013 0.000 1.034 97 T CB 0.445 69.303 68.868 -0.016 0.000 0.968 97 T HN 0.238 nan 8.240 nan 0.000 0.526 98 G N 1.591 110.384 108.800 -0.011 0.000 2.176 98 G HA2 -0.250 3.711 3.960 0.001 0.000 0.252 98 G HA3 -0.250 3.711 3.960 0.001 0.000 0.252 98 G C 0.337 175.231 174.900 -0.010 0.000 1.024 98 G CA 0.382 45.476 45.100 -0.009 0.000 0.755 98 G HN 0.616 nan 8.290 nan 0.000 0.507 99 E N -1.323 118.869 120.200 -0.014 0.000 2.489 99 E HA 0.260 4.611 4.350 0.001 0.000 0.204 99 E C 2.252 178.842 176.600 -0.016 0.000 1.006 99 E CA -0.067 56.324 56.400 -0.015 0.000 0.936 99 E CB 0.270 29.959 29.700 -0.019 0.000 1.002 99 E HN 0.378 nan 8.360 nan 0.000 0.488 100 L N 1.548 122.760 121.223 -0.018 0.000 2.072 100 L HA -0.093 4.248 4.340 0.001 0.000 0.205 100 L C 2.010 178.873 176.870 -0.012 0.000 1.079 100 L CA 1.677 56.506 54.840 -0.019 0.000 0.752 100 L CB -0.024 42.021 42.059 -0.023 0.000 0.906 100 L HN -0.059 nan 8.230 nan 0.000 0.436 101 E N 0.473 120.668 120.200 -0.008 0.000 2.097 101 E HA -0.300 4.050 4.350 0.001 0.000 0.196 101 E C 1.963 178.562 176.600 -0.001 0.000 1.000 101 E CA 1.780 58.178 56.400 -0.003 0.000 0.804 101 E CB -0.284 29.415 29.700 -0.002 0.000 0.740 101 E HN 0.819 nan 8.360 nan 0.000 0.454 102 E N 0.673 120.871 120.200 -0.002 0.000 2.204 102 E HA -0.144 4.207 4.350 0.001 0.000 0.195 102 E C 2.245 178.846 176.600 0.002 0.000 0.990 102 E CA 0.781 57.181 56.400 0.000 0.000 0.821 102 E CB -0.390 29.310 29.700 -0.001 0.000 0.750 102 E HN 0.236 nan 8.360 nan 0.000 0.477 103 L N 0.435 121.658 121.223 -0.000 0.000 2.179 103 L HA -0.024 4.317 4.340 0.001 0.000 0.208 103 L C 2.451 179.327 176.870 0.009 0.000 1.096 103 L CA 0.612 55.454 54.840 0.003 0.000 0.779 103 L CB -0.207 41.849 42.059 -0.004 0.000 0.922 103 L HN 0.190 nan 8.230 nan 0.000 0.443 104 L N -0.894 120.333 121.223 0.006 0.000 2.446 104 L HA -0.038 4.303 4.340 0.001 0.000 0.219 104 L C 2.292 179.171 176.870 0.015 0.000 1.116 104 L CA 0.289 55.136 54.840 0.011 0.000 0.844 104 L CB -0.297 41.766 42.059 0.007 0.000 0.970 104 L HN 0.244 nan 8.230 nan 0.000 0.457 105 E N 1.099 121.306 120.200 0.012 0.000 2.068 105 E HA -0.245 4.105 4.350 0.001 0.000 0.207 105 E C -0.586 176.024 176.600 0.016 0.000 1.032 105 E CA 1.922 58.329 56.400 0.013 0.000 0.839 105 E CB -1.064 28.642 29.700 0.010 0.000 0.758 105 E HN 0.434 nan 8.360 nan 0.000 0.457 106 P HA -0.136 nan 4.420 nan 0.000 0.223 106 P C 1.251 178.565 177.300 0.024 0.000 1.144 106 P CA 1.310 64.421 63.100 0.019 0.000 0.783 106 P CB -0.042 31.669 31.700 0.020 0.000 0.771 107 I N -1.708 118.877 120.570 0.027 0.000 2.867 107 I HA 0.013 4.184 4.170 0.001 0.000 0.265 107 I C 1.674 177.811 176.117 0.033 0.000 1.162 107 I CA 0.213 61.533 61.300 0.033 0.000 1.471 107 I CB -0.017 38.005 38.000 0.038 0.000 1.123 107 I HN -0.136 nan 8.210 nan 0.000 0.440 108 L N 0.000 121.240 121.223 0.028 0.000 2.949 108 L HA 0.000 4.341 4.340 0.001 0.000 0.249 108 L CA 0.000 54.856 54.840 0.027 0.000 0.813 108 L CB 0.000 42.073 42.059 0.024 0.000 0.961 108 L HN 0.000 nan 8.230 nan 0.000 0.502