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 2hqt_1_C DATA FIRST_RESID 5 DATA SEQUENCE DLVTKFESLI ISKXXXSFTK EQSAQAAQWE SVLKSGQIQP HLDQLNLVLR DATA SEQUENCE DNTFIVSTLY PTSTDVHVFE VALPLIKDLV ASSKDVKSTY TTYRHILRWI DATA SEQUENCE DYMQNLLEVS STDKLEI 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.332 176.300 0.054 0.000 2.045 5 D CA 0.000 54.027 54.000 0.044 0.000 0.868 5 D CB 0.000 40.820 40.800 0.033 0.000 0.688 6 L N 0.803 122.065 121.223 0.066 0.000 2.131 6 L HA 0.054 4.395 4.340 0.000 0.000 0.206 6 L C 2.799 179.719 176.870 0.083 0.000 1.087 6 L CA 1.055 55.944 54.840 0.082 0.000 0.767 6 L CB 0.123 42.249 42.059 0.111 0.000 0.917 6 L HN 0.329 nan 8.230 nan 0.000 0.441 7 V N -0.126 119.833 119.914 0.075 0.000 2.427 7 V HA -0.263 3.857 4.120 0.000 0.000 0.248 7 V C 2.921 179.092 176.094 0.128 0.000 1.051 7 V CA 2.331 64.684 62.300 0.089 0.000 1.048 7 V CB -1.143 30.733 31.823 0.088 0.000 0.666 7 V HN 0.628 nan 8.190 nan 0.000 0.456 8 T N -0.079 114.526 114.554 0.085 0.000 2.746 8 T HA -0.230 4.121 4.350 0.000 0.000 0.267 8 T C 2.091 176.817 174.700 0.044 0.000 1.039 8 T CA 2.915 65.049 62.100 0.057 0.000 1.142 8 T CB -0.457 68.434 68.868 0.039 0.000 0.866 8 T HN 0.484 nan 8.240 nan 0.000 0.444 9 K N 0.792 121.225 120.400 0.056 0.000 2.001 9 K HA -0.021 4.299 4.320 0.000 0.000 0.214 9 K C 2.072 178.701 176.600 0.047 0.000 1.050 9 K CA 1.970 58.282 56.287 0.041 0.000 0.934 9 K CB -1.573 30.955 32.500 0.047 0.000 0.718 9 K HN 0.585 nan 8.250 nan 0.000 0.443 10 F N 2.087 122.002 119.950 -0.058 0.000 2.091 10 F HA -0.157 4.370 4.527 0.000 0.000 0.299 10 F C 2.200 177.962 175.800 -0.064 0.000 1.103 10 F CA 2.302 60.257 58.000 -0.075 0.000 1.228 10 F CB -0.060 38.882 39.000 -0.097 0.000 0.984 10 F HN 0.452 nan 8.300 nan 0.000 0.477 11 E N -0.386 119.756 120.200 -0.097 0.000 2.409 11 E HA -0.149 4.202 4.350 0.000 0.000 0.198 11 E C 2.244 178.737 176.600 -0.179 0.000 1.024 11 E CA 0.954 57.242 56.400 -0.187 0.000 0.861 11 E CB -0.252 29.435 29.700 -0.021 0.000 0.788 11 E HN 0.539 nan 8.360 nan 0.000 0.521 12 S N 0.137 115.757 115.700 -0.133 0.000 2.461 12 S HA 0.003 4.474 4.470 0.000 0.000 0.228 12 S C 0.985 175.497 174.600 -0.145 0.000 1.005 12 S CA -0.046 58.087 58.200 -0.110 0.000 0.942 12 S CB -0.131 63.030 63.200 -0.065 0.000 0.776 12 S HN 0.029 nan 8.310 nan 0.000 0.514 13 L N 2.063 123.158 121.223 -0.213 0.000 2.375 13 L HA 0.421 4.761 4.340 0.000 0.000 0.271 13 L C 1.731 178.452 176.870 -0.247 0.000 1.107 13 L CA -0.637 54.077 54.840 -0.210 0.000 0.806 13 L CB 0.851 42.782 42.059 -0.214 0.000 1.146 13 L HN 0.233 nan 8.230 nan 0.000 0.447 14 I N -0.056 120.403 120.570 -0.184 0.000 2.567 14 I HA -0.217 3.953 4.170 0.000 0.000 0.257 14 I C 1.980 177.954 176.117 -0.237 0.000 1.184 14 I CA 1.357 62.547 61.300 -0.184 0.000 1.451 14 I CB -0.169 37.750 38.000 -0.136 0.000 1.089 14 I HN 0.639 nan 8.210 nan 0.000 0.441 15 I N 2.026 122.442 120.570 -0.256 0.000 2.756 15 I HA -0.197 3.974 4.170 0.000 0.000 0.262 15 I C 2.237 178.163 176.117 -0.318 0.000 1.225 15 I CA 1.332 62.467 61.300 -0.276 0.000 1.472 15 I CB 0.004 37.914 38.000 -0.150 0.000 1.094 15 I HN 0.498 nan 8.210 nan 0.000 0.454 16 S N 0.232 115.626 115.700 -0.509 0.000 2.607 16 S HA 0.066 4.536 4.470 0.000 0.000 0.224 16 S C 0.924 175.371 174.600 -0.253 0.000 0.969 16 S CA 0.261 58.091 58.200 -0.617 0.000 0.927 16 S CB -0.548 61.959 63.200 -1.155 0.000 0.772 16 S HN 0.384 nan 8.310 nan 0.000 0.533 22 F N 2.603 122.587 119.950 0.057 0.000 3.133 22 F HA -0.296 4.231 4.527 0.000 0.000 0.292 22 F C 2.012 177.837 175.800 0.041 0.000 1.402 22 F CA 2.380 60.408 58.000 0.047 0.000 1.504 22 F CB -1.543 37.486 39.000 0.048 0.000 0.712 22 F HN 0.739 nan 8.300 nan 0.000 0.584 23 T N -0.138 114.579 114.554 0.272 0.000 2.788 23 T HA 0.285 4.635 4.350 0.000 0.000 0.333 23 T C 0.993 175.755 174.700 0.104 0.000 1.090 23 T CA 0.342 62.533 62.100 0.152 0.000 1.094 23 T CB 1.200 70.130 68.868 0.102 0.000 0.999 23 T HN 0.698 nan 8.240 nan 0.000 0.549 24 K N 1.268 121.714 120.400 0.076 0.000 2.089 24 K HA -0.200 4.121 4.320 0.000 0.000 0.210 24 K C 2.124 178.754 176.600 0.050 0.000 1.048 24 K CA 2.539 58.858 56.287 0.054 0.000 0.926 24 K CB -1.410 31.114 32.500 0.040 0.000 0.714 24 K HN 0.905 nan 8.250 nan 0.000 0.448 25 E N -0.024 120.208 120.200 0.053 0.000 2.152 25 E HA -0.064 4.287 4.350 0.000 0.000 0.192 25 E C 2.402 179.040 176.600 0.064 0.000 0.983 25 E CA 1.068 57.497 56.400 0.048 0.000 0.818 25 E CB 0.084 29.810 29.700 0.043 0.000 0.758 25 E HN 0.724 nan 8.360 nan 0.000 0.467 26 Q N -0.122 119.728 119.800 0.082 0.000 2.049 26 Q HA -0.062 4.278 4.340 0.000 0.000 0.198 26 Q C 2.217 178.271 176.000 0.090 0.000 0.971 26 Q CA 1.424 57.287 55.803 0.100 0.000 0.833 26 Q CB 0.080 28.896 28.738 0.130 0.000 0.896 26 Q HN 0.167 nan 8.270 nan 0.000 0.434 27 S N 1.216 116.961 115.700 0.075 0.000 2.359 27 S HA -0.226 4.244 4.470 0.000 0.000 0.224 27 S C 2.124 176.753 174.600 0.047 0.000 1.035 27 S CA 1.152 59.384 58.200 0.054 0.000 1.018 27 S CB -0.449 62.775 63.200 0.041 0.000 0.876 27 S HN 0.503 nan 8.310 nan 0.000 0.448 28 A N 1.336 124.179 122.820 0.039 0.000 1.917 28 A HA -0.199 4.121 4.320 0.000 0.000 0.219 28 A C 2.202 179.798 177.584 0.020 0.000 1.182 28 A CA 1.526 53.575 52.037 0.019 0.000 0.633 28 A CB -0.614 18.393 19.000 0.012 0.000 0.819 28 A HN 0.418 nan 8.150 nan 0.000 0.448 29 Q N -0.852 118.985 119.800 0.061 0.000 2.046 29 Q HA -0.097 4.243 4.340 0.000 0.000 0.200 29 Q C 2.451 178.574 176.000 0.205 0.000 0.975 29 Q CA 1.490 57.363 55.803 0.118 0.000 0.836 29 Q CB -0.377 28.459 28.738 0.164 0.000 0.896 29 Q HN 0.623 nan 8.270 nan 0.000 0.428 30 A N 0.841 123.763 122.820 0.170 0.000 1.908 30 A HA -0.149 4.171 4.320 0.000 0.000 0.218 30 A C 2.284 179.951 177.584 0.137 0.000 1.181 30 A CA 1.940 54.085 52.037 0.179 0.000 0.627 30 A CB -0.753 18.316 19.000 0.115 0.000 0.818 30 A HN 0.441 nan 8.150 nan 0.000 0.445 31 A N -1.058 121.800 122.820 0.064 0.000 1.865 31 A HA -0.249 4.072 4.320 0.000 0.000 0.217 31 A C 2.196 179.760 177.584 -0.034 0.000 1.191 31 A CA 1.933 53.979 52.037 0.016 0.000 0.623 31 A CB -0.698 18.300 19.000 -0.004 0.000 0.826 31 A HN 0.545 nan 8.150 nan 0.000 0.444 32 Q N -0.660 119.076 119.800 -0.106 0.000 2.012 32 Q HA -0.272 4.068 4.340 0.000 0.000 0.211 32 Q C 1.985 177.772 176.000 -0.355 0.000 1.009 32 Q CA 2.681 58.305 55.803 -0.297 0.000 0.866 32 Q CB -0.485 27.972 28.738 -0.467 0.000 0.945 32 Q HN 0.825 nan 8.270 nan 0.000 0.414 33 W N 0.493 121.758 121.300 -0.059 0.000 2.374 33 W HA -0.172 4.489 4.660 0.001 0.000 0.288 33 W C 2.803 179.286 176.519 -0.060 0.000 1.218 33 W CA 1.592 58.896 57.345 -0.069 0.000 1.245 33 W CB -0.510 28.933 29.460 -0.028 0.000 1.126 33 W HN 0.463 nan 8.180 nan 0.000 0.545 34 E N 0.321 120.598 120.200 0.128 0.000 2.031 34 E HA -0.226 4.124 4.350 0.000 0.000 0.193 34 E C 1.775 178.372 176.600 -0.005 0.000 0.994 34 E CA 2.119 58.550 56.400 0.052 0.000 0.800 34 E CB -1.218 28.500 29.700 0.030 0.000 0.752 34 E HN 0.255 nan 8.360 nan 0.000 0.447 35 S N 0.035 115.708 115.700 -0.045 0.000 2.383 35 S HA -0.146 4.325 4.470 0.000 0.000 0.229 35 S C 2.280 176.825 174.600 -0.093 0.000 1.030 35 S CA 1.339 59.497 58.200 -0.070 0.000 1.002 35 S CB -0.298 62.847 63.200 -0.091 0.000 0.829 35 S HN 0.409 nan 8.310 nan 0.000 0.467 36 V N 2.002 121.822 119.914 -0.156 0.000 2.295 36 V HA -0.162 3.959 4.120 0.000 0.000 0.246 36 V C 2.208 178.273 176.094 -0.049 0.000 1.049 36 V CA 1.522 63.695 62.300 -0.211 0.000 1.024 36 V CB -0.718 30.836 31.823 -0.448 0.000 0.648 36 V HN 0.399 nan 8.190 nan 0.000 0.447 37 L N 0.349 121.585 121.223 0.023 0.000 1.989 37 L HA -0.248 4.093 4.340 0.000 0.000 0.211 37 L C 2.626 179.499 176.870 0.005 0.000 1.071 37 L CA 2.347 57.210 54.840 0.039 0.000 0.749 37 L CB -0.655 41.433 42.059 0.049 0.000 0.890 37 L HN 0.448 nan 8.230 nan 0.000 0.431 38 K N -0.549 119.842 120.400 -0.014 0.000 2.365 38 K HA -0.048 4.272 4.320 0.000 0.000 0.199 38 K C 1.773 178.367 176.600 -0.010 0.000 1.045 38 K CA 1.269 57.544 56.287 -0.019 0.000 0.962 38 K CB -0.282 32.202 32.500 -0.027 0.000 0.759 38 K HN 0.297 nan 8.250 nan 0.000 0.469 39 S N 0.212 115.906 115.700 -0.010 0.000 2.575 39 S HA 0.176 4.646 4.470 0.000 0.000 0.215 39 S C 1.391 176.000 174.600 0.016 0.000 0.966 39 S CA -0.028 58.172 58.200 0.000 0.000 0.911 39 S CB -0.097 63.100 63.200 -0.004 0.000 0.780 39 S HN 0.529 nan 8.310 nan 0.000 0.514 40 G N 1.427 110.239 108.800 0.020 0.000 2.249 40 G HA2 -0.273 3.687 3.960 0.000 0.000 0.273 40 G HA3 -0.273 3.687 3.960 0.000 0.000 0.273 40 G C 0.248 175.182 174.900 0.056 0.000 1.036 40 G CA 0.459 45.579 45.100 0.034 0.000 0.824 40 G HN 0.606 nan 8.290 nan 0.000 0.504 41 Q N -1.213 118.629 119.800 0.070 0.000 2.204 41 Q HA 0.371 4.712 4.340 0.000 0.000 0.209 41 Q C 2.260 178.393 176.000 0.222 0.000 0.861 41 Q CA -0.471 55.418 55.803 0.143 0.000 0.971 41 Q CB 0.172 29.017 28.738 0.178 0.000 1.095 41 Q HN 0.561 nan 8.270 nan 0.000 0.486 42 I N 1.074 121.738 120.570 0.156 0.000 2.208 42 I HA -0.342 3.828 4.170 0.000 0.000 0.245 42 I C 2.405 178.645 176.117 0.205 0.000 1.097 42 I CA 1.742 63.161 61.300 0.199 0.000 1.363 42 I CB 0.029 38.117 38.000 0.146 0.000 1.051 42 I HN 0.282 nan 8.210 nan 0.000 0.413 43 Q N 0.719 120.600 119.800 0.135 0.000 2.030 43 Q HA -0.160 4.180 4.340 0.000 0.000 0.204 43 Q C -0.708 175.360 176.000 0.112 0.000 0.986 43 Q CA 2.293 58.155 55.803 0.099 0.000 0.843 43 Q CB -0.914 27.859 28.738 0.059 0.000 0.904 43 Q HN 0.355 nan 8.270 nan 0.000 0.420 44 P HA -0.125 nan 4.420 nan 0.000 0.228 44 P C -0.193 177.077 177.300 -0.051 0.000 1.151 44 P CA 1.350 64.462 63.100 0.020 0.000 0.770 44 P CB -0.040 31.644 31.700 -0.028 0.000 0.786 45 H N -1.998 117.134 119.070 0.102 0.000 2.586 45 H HA 0.160 4.716 4.556 0.000 0.000 0.273 45 H C 1.615 177.077 175.328 0.223 0.000 0.997 45 H CA -0.254 55.879 56.048 0.142 0.000 1.177 45 H CB -0.119 29.731 29.762 0.147 0.000 1.471 45 H HN -0.093 nan 8.280 nan 0.000 0.538 46 L N 0.836 122.214 121.223 0.259 0.000 2.042 46 L HA -0.178 4.162 4.340 0.000 0.000 0.210 46 L C 1.406 178.440 176.870 0.273 0.000 1.076 46 L CA 1.683 56.654 54.840 0.219 0.000 0.749 46 L CB -0.494 41.642 42.059 0.127 0.000 0.893 46 L HN 0.306 nan 8.230 nan 0.000 0.432 47 D N -1.249 119.301 120.400 0.250 0.000 2.144 47 D HA -0.244 4.396 4.640 0.000 0.000 0.199 47 D C 2.118 178.527 176.300 0.181 0.000 0.984 47 D CA 1.062 55.185 54.000 0.205 0.000 0.834 47 D CB -0.006 40.866 40.800 0.121 0.000 0.955 47 D HN 0.475 nan 8.370 nan 0.000 0.465 48 Q N -0.142 119.776 119.800 0.197 0.000 2.119 48 Q HA -0.124 4.216 4.340 0.000 0.000 0.201 48 Q C 2.163 178.347 176.000 0.307 0.000 0.972 48 Q CA 0.598 56.533 55.803 0.221 0.000 0.847 48 Q CB -0.085 28.784 28.738 0.218 0.000 0.903 48 Q HN 0.168 nan 8.270 nan 0.000 0.433 49 L N 1.495 122.939 121.223 0.369 0.000 2.046 49 L HA -0.191 4.149 4.340 0.000 0.000 0.208 49 L C 1.980 178.866 176.870 0.027 0.000 1.077 49 L CA 2.011 56.935 54.840 0.140 0.000 0.747 49 L CB -0.935 41.098 42.059 -0.043 0.000 0.896 49 L HN 0.342 nan 8.230 nan 0.000 0.432 50 N N -0.664 118.117 118.700 0.135 0.000 2.120 50 N HA -0.214 4.526 4.740 0.000 0.000 0.188 50 N C 1.949 177.563 175.510 0.174 0.000 1.024 50 N CA 1.542 54.705 53.050 0.189 0.000 0.852 50 N CB -0.053 38.598 38.487 0.272 0.000 1.003 50 N HN 0.377 nan 8.380 nan 0.000 0.424 51 L N 1.299 122.599 121.223 0.130 0.000 2.056 51 L HA -0.048 4.292 4.340 0.000 0.000 0.207 51 L C 2.265 179.138 176.870 0.005 0.000 1.078 51 L CA 1.164 56.043 54.840 0.064 0.000 0.749 51 L CB -0.750 41.350 42.059 0.068 0.000 0.901 51 L HN -0.064 nan 8.230 nan 0.000 0.433 52 V N -0.078 119.861 119.914 0.041 0.000 2.287 52 V HA -0.319 3.801 4.120 0.000 0.000 0.248 52 V C 2.520 178.560 176.094 -0.090 0.000 1.053 52 V CA 2.209 64.514 62.300 0.009 0.000 1.027 52 V CB -0.584 31.293 31.823 0.090 0.000 0.646 52 V HN 0.453 nan 8.190 nan 0.000 0.447 53 L N -0.543 120.600 121.223 -0.133 0.000 2.395 53 L HA -0.054 4.286 4.340 0.000 0.000 0.218 53 L C 2.584 179.356 176.870 -0.163 0.000 1.130 53 L CA 0.867 55.605 54.840 -0.169 0.000 0.826 53 L CB -0.587 41.350 42.059 -0.202 0.000 0.941 53 L HN 0.269 nan 8.230 nan 0.000 0.451 54 R N 0.493 120.815 120.500 -0.297 0.000 2.091 54 R HA -0.186 4.154 4.340 0.000 0.000 0.238 54 R C 0.971 177.076 176.300 -0.325 0.000 1.136 54 R CA 1.922 57.621 56.100 -0.667 0.000 0.959 54 R CB 0.055 29.925 30.300 -0.717 0.000 0.856 54 R HN 0.338 nan 8.270 nan 0.000 0.437 55 D N -0.726 119.552 120.400 -0.203 0.000 2.407 55 D HA 0.124 4.764 4.640 0.000 0.000 0.208 55 D C -0.421 175.808 176.300 -0.118 0.000 1.083 55 D CA 0.229 54.146 54.000 -0.138 0.000 0.844 55 D CB 0.397 41.138 40.800 -0.097 0.000 0.967 55 D HN 0.171 nan 8.370 nan 0.000 0.506 56 N N -0.118 118.501 118.700 -0.136 0.000 2.295 56 N HA 0.135 4.876 4.740 0.000 0.000 0.293 56 N C 0.520 175.904 175.510 -0.210 0.000 1.040 56 N CA -0.160 52.807 53.050 -0.138 0.000 0.840 56 N CB 2.436 40.868 38.487 -0.092 0.000 1.468 56 N HN -0.289 nan 8.380 nan 0.000 0.478 57 T N 0.930 115.305 114.554 -0.299 0.000 2.746 57 T HA 0.024 4.374 4.350 0.000 0.000 0.267 57 T C 0.279 174.538 174.700 -0.734 0.000 1.039 57 T CA 1.551 63.306 62.100 -0.576 0.000 1.142 57 T CB -0.068 68.318 68.868 -0.805 0.000 0.866 57 T HN 0.403 nan 8.240 nan 0.000 0.444 58 F N -1.290 118.608 119.950 -0.087 0.000 2.598 58 F HA 0.491 5.018 4.527 0.000 0.000 0.327 58 F C 1.202 176.917 175.800 -0.143 0.000 1.057 58 F CA -1.243 56.721 58.000 -0.060 0.000 0.957 58 F CB 1.240 40.222 39.000 -0.029 0.000 1.278 58 F HN -0.202 nan 8.300 nan 0.000 0.484 59 I N 0.720 121.285 120.570 -0.009 0.000 2.151 59 I HA -0.213 3.957 4.170 0.000 0.000 0.243 59 I C 1.233 177.336 176.117 -0.022 0.000 1.080 59 I CA 1.337 62.518 61.300 -0.198 0.000 1.339 59 I CB -0.337 37.415 38.000 -0.413 0.000 1.039 59 I HN 0.310 nan 8.210 nan 0.000 0.409 60 V N 0.677 120.626 119.914 0.058 0.000 3.252 60 V HA 0.127 4.247 4.120 0.000 0.000 0.350 60 V C 0.729 176.888 176.094 0.107 0.000 1.329 60 V CA 0.036 62.399 62.300 0.104 0.000 1.258 60 V CB -0.733 31.159 31.823 0.115 0.000 1.208 60 V HN 0.493 nan 8.190 nan 0.000 0.462 61 S N 1.112 116.864 115.700 0.088 0.000 3.631 61 S HA -0.169 4.301 4.470 0.000 0.000 0.366 61 S C 0.717 175.372 174.600 0.091 0.000 0.993 61 S CA 1.043 59.282 58.200 0.065 0.000 1.167 61 S CB -1.543 61.685 63.200 0.047 0.000 0.909 61 S HN 0.971 nan 8.310 nan 0.000 0.478 62 T N -1.565 113.077 114.554 0.147 0.000 2.923 62 T HA 0.730 5.080 4.350 0.000 0.000 0.281 62 T C 1.262 176.028 174.700 0.111 0.000 0.995 62 T CA -1.094 61.092 62.100 0.142 0.000 0.985 62 T CB 1.024 69.992 68.868 0.167 0.000 1.114 62 T HN 0.099 nan 8.240 nan 0.000 0.548 63 L N -0.793 120.372 121.223 -0.096 0.000 2.341 63 L HA 0.234 4.575 4.340 0.000 0.000 0.214 63 L C -0.214 176.296 176.870 -0.599 0.000 1.115 63 L CA 0.514 55.092 54.840 -0.436 0.000 0.820 63 L CB -0.158 41.423 42.059 -0.797 0.000 0.944 63 L HN 0.612 nan 8.230 nan 0.000 0.452 64 Y N -1.612 118.766 120.300 0.130 0.000 2.570 64 Y HA 0.464 5.014 4.550 0.000 0.000 0.345 64 Y C -2.310 173.224 175.900 -0.610 0.000 1.014 64 Y CA -3.264 54.756 58.100 -0.134 0.000 1.063 64 Y CB 0.441 38.893 38.460 -0.013 0.000 1.272 64 Y HN -0.273 nan 8.280 nan 0.000 0.477 65 P HA 0.139 nan 4.420 nan 0.000 0.272 65 P C -0.441 176.746 177.300 -0.189 0.000 1.223 65 P CA 0.067 62.695 63.100 -0.786 0.000 0.784 65 P CB 1.223 32.574 31.700 -0.582 0.000 0.923 66 T N -0.101 114.297 114.554 -0.259 0.000 2.887 66 T HA 0.264 4.614 4.350 0.000 0.000 0.292 66 T C 1.474 175.943 174.700 -0.385 0.000 1.087 66 T CA -0.223 61.817 62.100 -0.100 0.000 1.009 66 T CB 0.830 69.695 68.868 -0.006 0.000 1.203 66 T HN 0.312 nan 8.240 nan 0.000 0.518 67 S N 0.283 115.854 115.700 -0.215 0.000 2.400 67 S HA -0.135 4.335 4.470 0.000 0.000 0.232 67 S C 1.919 176.385 174.600 -0.223 0.000 1.025 67 S CA 1.841 59.849 58.200 -0.320 0.000 0.993 67 S CB -0.791 62.406 63.200 -0.004 0.000 0.808 67 S HN 0.760 nan 8.310 nan 0.000 0.478 68 T N 2.553 117.089 114.554 -0.030 0.000 2.777 68 T HA -0.093 4.257 4.350 0.000 0.000 0.266 68 T C 1.461 176.166 174.700 0.008 0.000 1.040 68 T CA 1.406 63.544 62.100 0.064 0.000 1.141 68 T CB -0.519 68.391 68.868 0.071 0.000 0.868 68 T HN 0.459 nan 8.240 nan 0.000 0.444 69 D N 0.987 121.368 120.400 -0.031 0.000 2.104 69 D HA -0.088 4.553 4.640 0.000 0.000 0.194 69 D C 2.290 178.638 176.300 0.079 0.000 0.994 69 D CA 1.054 55.140 54.000 0.142 0.000 0.830 69 D CB -0.250 40.610 40.800 0.100 0.000 0.959 69 D HN 0.218 nan 8.370 nan 0.000 0.452 70 V N 1.618 121.378 119.914 -0.257 0.000 2.307 70 V HA -0.209 3.911 4.120 0.000 0.000 0.245 70 V C 2.325 178.376 176.094 -0.071 0.000 1.045 70 V CA 1.524 63.656 62.300 -0.280 0.000 1.024 70 V CB -0.620 30.818 31.823 -0.641 0.000 0.651 70 V HN 0.246 nan 8.190 nan 0.000 0.449 71 H N -0.324 118.749 119.070 0.004 0.000 2.353 71 H HA -0.089 4.467 4.556 0.000 0.000 0.300 71 H C 2.407 177.788 175.328 0.088 0.000 1.090 71 H CA 1.844 57.920 56.048 0.046 0.000 1.327 71 H CB -0.486 29.298 29.762 0.037 0.000 1.383 71 H HN 0.300 nan 8.280 nan 0.000 0.508 72 V N 1.180 121.234 119.914 0.234 0.000 2.358 72 V HA -0.224 3.896 4.120 0.000 0.000 0.246 72 V C 2.365 178.645 176.094 0.309 0.000 1.047 72 V CA 1.623 64.040 62.300 0.196 0.000 1.035 72 V CB -0.837 30.981 31.823 -0.009 0.000 0.658 72 V HN 0.222 nan 8.190 nan 0.000 0.452 73 F N 1.341 121.449 119.950 0.263 0.000 2.126 73 F HA -0.227 4.300 4.527 0.000 0.000 0.299 73 F C 2.401 178.210 175.800 0.015 0.000 1.096 73 F CA 2.300 60.350 58.000 0.083 0.000 1.255 73 F CB -0.304 38.521 39.000 -0.292 0.000 0.997 73 F HN 0.211 nan 8.300 nan 0.000 0.479 74 E N -0.114 120.050 120.200 -0.059 0.000 2.160 74 E HA -0.201 4.149 4.350 0.000 0.000 0.195 74 E C 2.119 178.622 176.600 -0.161 0.000 0.991 74 E CA 1.907 58.212 56.400 -0.159 0.000 0.810 74 E CB -0.087 29.632 29.700 0.032 0.000 0.742 74 E HN 0.487 nan 8.360 nan 0.000 0.466 75 V N -2.752 117.126 119.914 -0.060 0.000 2.685 75 V HA 0.211 4.332 4.120 0.000 0.000 0.244 75 V C 2.180 178.244 176.094 -0.050 0.000 1.054 75 V CA 0.907 63.185 62.300 -0.036 0.000 1.076 75 V CB -0.204 31.636 31.823 0.029 0.000 0.725 75 V HN 0.225 nan 8.190 nan 0.000 0.467 76 A N 1.066 123.875 122.820 -0.018 0.000 1.930 76 A HA -0.060 4.260 4.320 0.000 0.000 0.217 76 A C 2.129 179.665 177.584 -0.079 0.000 1.175 76 A CA 1.952 54.000 52.037 0.017 0.000 0.627 76 A CB -0.619 18.503 19.000 0.204 0.000 0.815 76 A HN 0.560 nan 8.150 nan 0.000 0.443 77 L N 0.681 121.738 121.223 -0.277 0.000 2.012 77 L HA -0.072 4.268 4.340 0.000 0.000 0.210 77 L C -0.761 175.992 176.870 -0.194 0.000 1.073 77 L CA 2.614 57.245 54.840 -0.349 0.000 0.748 77 L CB -1.280 40.265 42.059 -0.856 0.000 0.891 77 L HN 0.186 nan 8.230 nan 0.000 0.431 78 P HA -0.132 nan 4.420 nan 0.000 0.217 78 P C 2.191 179.449 177.300 -0.069 0.000 1.150 78 P CA 1.449 64.487 63.100 -0.104 0.000 0.832 78 P CB -0.037 31.608 31.700 -0.091 0.000 0.787 79 L N -1.071 120.111 121.223 -0.069 0.000 1.994 79 L HA -0.165 4.175 4.340 0.000 0.000 0.208 79 L C 2.425 179.250 176.870 -0.075 0.000 1.071 79 L CA 1.350 56.154 54.840 -0.060 0.000 0.745 79 L CB -0.830 41.192 42.059 -0.060 0.000 0.892 79 L HN -0.083 nan 8.230 nan 0.000 0.431 80 I N 0.480 120.997 120.570 -0.089 0.000 2.226 80 I HA -0.297 3.874 4.170 0.000 0.000 0.245 80 I C 3.113 179.220 176.117 -0.016 0.000 1.100 80 I CA 1.888 63.135 61.300 -0.089 0.000 1.374 80 I CB -1.428 36.538 38.000 -0.056 0.000 1.057 80 I HN 0.241 nan 8.210 nan 0.000 0.413 81 K N 0.725 121.119 120.400 -0.010 0.000 2.063 81 K HA -0.260 4.061 4.320 0.000 0.000 0.208 81 K C 1.813 178.419 176.600 0.010 0.000 1.048 81 K CA 2.029 58.324 56.287 0.014 0.000 0.928 81 K CB -1.310 31.188 32.500 -0.005 0.000 0.713 81 K HN 0.575 nan 8.250 nan 0.000 0.442 82 D N 0.463 120.857 120.400 -0.009 0.000 2.117 82 D HA -0.124 4.516 4.640 0.000 0.000 0.197 82 D C 2.031 178.331 176.300 0.000 0.000 0.987 82 D CA 1.387 55.383 54.000 -0.006 0.000 0.829 82 D CB -0.026 40.766 40.800 -0.013 0.000 0.961 82 D HN 0.468 nan 8.370 nan 0.000 0.460 83 L N 0.449 121.668 121.223 -0.007 0.000 2.042 83 L HA -0.172 4.168 4.340 0.000 0.000 0.210 83 L C 2.886 179.772 176.870 0.027 0.000 1.076 83 L CA 0.723 55.571 54.840 0.013 0.000 0.749 83 L CB -0.427 41.630 42.059 -0.004 0.000 0.893 83 L HN -0.024 nan 8.230 nan 0.000 0.432 84 V N -0.008 119.928 119.914 0.036 0.000 2.358 84 V HA -0.274 3.846 4.120 0.000 0.000 0.246 84 V C 2.754 178.852 176.094 0.007 0.000 1.047 84 V CA 1.723 64.040 62.300 0.028 0.000 1.035 84 V CB -0.848 31.047 31.823 0.120 0.000 0.658 84 V HN 0.476 nan 8.190 nan 0.000 0.452 85 A N 0.874 123.705 122.820 0.018 0.000 1.883 85 A HA -0.210 4.110 4.320 0.000 0.000 0.217 85 A C 2.434 180.019 177.584 0.002 0.000 1.186 85 A CA 2.429 54.473 52.037 0.011 0.000 0.624 85 A CB -0.744 18.263 19.000 0.012 0.000 0.822 85 A HN 0.682 nan 8.150 nan 0.000 0.444 86 S N -0.377 115.325 115.700 0.002 0.000 2.562 86 S HA 0.111 4.581 4.470 0.000 0.000 0.221 86 S C 1.034 175.632 174.600 -0.004 0.000 0.975 86 S CA 0.507 58.708 58.200 0.001 0.000 0.918 86 S CB -0.721 62.482 63.200 0.005 0.000 0.772 86 S HN 0.649 nan 8.310 nan 0.000 0.531 87 S N 1.974 117.667 115.700 -0.012 0.000 2.563 87 S HA 0.065 4.535 4.470 0.000 0.000 0.294 87 S C 1.152 175.734 174.600 -0.030 0.000 1.279 87 S CA -0.449 57.737 58.200 -0.023 0.000 1.069 87 S CB 0.383 63.549 63.200 -0.055 0.000 0.828 87 S HN 0.317 nan 8.310 nan 0.000 0.497 88 K N 2.777 123.163 120.400 -0.023 0.000 2.365 88 K HA 0.041 4.362 4.320 0.000 0.000 0.199 88 K C 0.049 176.627 176.600 -0.036 0.000 1.045 88 K CA 0.703 56.976 56.287 -0.023 0.000 0.962 88 K CB -0.397 32.093 32.500 -0.015 0.000 0.759 88 K HN 0.811 nan 8.250 nan 0.000 0.469 89 D N -0.811 119.556 120.400 -0.054 0.000 2.452 89 D HA 0.089 4.729 4.640 0.000 0.000 0.226 89 D C 0.555 176.777 176.300 -0.129 0.000 1.366 89 D CA -0.222 53.734 54.000 -0.072 0.000 0.986 89 D CB 1.313 42.081 40.800 -0.054 0.000 1.420 89 D HN -0.321 nan 8.370 nan 0.000 0.583 90 V N 4.352 124.157 119.914 -0.181 0.000 2.358 90 V HA -0.150 3.970 4.120 0.000 0.000 0.246 90 V C 2.444 178.224 176.094 -0.523 0.000 1.047 90 V CA 1.573 63.645 62.300 -0.378 0.000 1.035 90 V CB -0.417 31.182 31.823 -0.372 0.000 0.658 90 V HN 0.619 nan 8.190 nan 0.000 0.452 91 K N 0.370 120.615 120.400 -0.258 0.000 2.063 91 K HA -0.207 4.114 4.320 0.000 0.000 0.208 91 K C 2.312 178.864 176.600 -0.079 0.000 1.048 91 K CA 2.002 58.225 56.287 -0.106 0.000 0.928 91 K CB -0.213 32.277 32.500 -0.018 0.000 0.713 91 K HN 0.465 nan 8.250 nan 0.000 0.442 92 S N 0.080 115.725 115.700 -0.091 0.000 2.382 92 S HA -0.103 4.367 4.470 0.000 0.000 0.228 92 S C 1.829 176.381 174.600 -0.080 0.000 1.027 92 S CA 1.695 59.853 58.200 -0.069 0.000 0.991 92 S CB -0.305 62.858 63.200 -0.061 0.000 0.823 92 S HN 0.453 nan 8.310 nan 0.000 0.469 93 T N 1.274 115.763 114.554 -0.108 0.000 2.708 93 T HA -0.078 4.272 4.350 0.000 0.000 0.266 93 T C 1.467 176.223 174.700 0.094 0.000 1.037 93 T CA 1.287 63.372 62.100 -0.026 0.000 1.146 93 T CB -0.554 68.284 68.868 -0.050 0.000 0.865 93 T HN 0.537 nan 8.240 nan 0.000 0.435 94 Y N 1.369 121.706 120.300 0.061 0.000 2.224 94 Y HA -0.158 4.392 4.550 0.000 0.000 0.289 94 Y C 3.086 178.984 175.900 -0.004 0.000 1.146 94 Y CA 0.643 58.775 58.100 0.054 0.000 1.182 94 Y CB -0.664 37.818 38.460 0.036 0.000 0.983 94 Y HN 0.168 nan 8.280 nan 0.000 0.524 95 T N -1.008 113.608 114.554 0.104 0.000 2.867 95 T HA -0.136 4.214 4.350 0.000 0.000 0.268 95 T C 1.754 176.397 174.700 -0.096 0.000 1.057 95 T CA 1.737 63.837 62.100 0.000 0.000 1.136 95 T CB -0.334 68.526 68.868 -0.012 0.000 0.874 95 T HN 0.362 nan 8.240 nan 0.000 0.466 96 T N 0.432 114.879 114.554 -0.178 0.000 2.985 96 T HA 0.016 4.366 4.350 0.000 0.000 0.266 96 T C 0.502 174.861 174.700 -0.570 0.000 1.076 96 T CA 0.817 62.654 62.100 -0.439 0.000 1.135 96 T CB -0.186 68.307 68.868 -0.626 0.000 0.890 96 T HN 0.531 nan 8.240 nan 0.000 0.480 97 Y N 0.506 120.813 120.300 0.012 0.000 2.699 97 Y HA 0.396 4.946 4.550 0.000 0.000 0.282 97 Y C 1.660 177.529 175.900 -0.053 0.000 1.058 97 Y CA -0.923 57.184 58.100 0.012 0.000 1.194 97 Y CB 0.172 38.678 38.460 0.076 0.000 1.193 97 Y HN -0.068 nan 8.280 nan 0.000 0.562 98 R N -0.289 120.121 120.500 -0.150 0.000 2.105 98 R HA -0.157 4.183 4.340 0.000 0.000 0.239 98 R C 1.076 177.247 176.300 -0.215 0.000 1.135 98 R CA 1.576 57.530 56.100 -0.243 0.000 0.967 98 R CB -0.197 29.821 30.300 -0.470 0.000 0.861 98 R HN 0.551 nan 8.270 nan 0.000 0.442 99 H N 0.415 119.555 119.070 0.117 0.000 2.403 99 H HA 0.061 4.618 4.556 0.000 0.000 0.298 99 H C 2.311 177.727 175.328 0.146 0.000 1.059 99 H CA 0.780 56.882 56.048 0.090 0.000 1.363 99 H CB -0.256 29.526 29.762 0.035 0.000 1.410 99 H HN 0.147 nan 8.280 nan 0.000 0.528 100 I N 0.944 121.656 120.570 0.238 0.000 2.151 100 I HA -0.287 3.883 4.170 0.000 0.000 0.243 100 I C 2.395 178.748 176.117 0.394 0.000 1.080 100 I CA 1.188 62.672 61.300 0.308 0.000 1.339 100 I CB -0.356 37.795 38.000 0.251 0.000 1.039 100 I HN 0.105 nan 8.210 nan 0.000 0.409 101 L N 0.200 121.574 121.223 0.252 0.000 2.046 101 L HA -0.215 4.125 4.340 0.000 0.000 0.208 101 L C 2.815 179.789 176.870 0.173 0.000 1.077 101 L CA 1.266 56.216 54.840 0.184 0.000 0.747 101 L CB -0.639 41.476 42.059 0.093 0.000 0.896 101 L HN 0.248 nan 8.230 nan 0.000 0.432 102 R N -0.184 120.423 120.500 0.178 0.000 2.096 102 R HA -0.270 4.070 4.340 0.000 0.000 0.240 102 R C 2.292 178.737 176.300 0.243 0.000 1.139 102 R CA 2.420 58.622 56.100 0.171 0.000 0.952 102 R CB -0.559 29.839 30.300 0.163 0.000 0.854 102 R HN 0.491 nan 8.270 nan 0.000 0.436 103 W N 0.870 122.219 121.300 0.081 0.000 2.436 103 W HA -0.011 4.649 4.660 0.001 0.000 0.284 103 W C 1.601 178.205 176.519 0.140 0.000 1.225 103 W CA 0.813 58.214 57.345 0.094 0.000 1.271 103 W CB -0.115 29.374 29.460 0.049 0.000 1.114 103 W HN 0.028 nan 8.180 nan 0.000 0.559 104 I N 0.825 121.479 120.570 0.140 0.000 2.226 104 I HA -0.294 3.876 4.170 0.000 0.000 0.245 104 I C 2.280 178.378 176.117 -0.033 0.000 1.100 104 I CA 1.962 63.271 61.300 0.014 0.000 1.374 104 I CB -0.630 37.499 38.000 0.214 0.000 1.057 104 I HN -0.032 nan 8.210 nan 0.000 0.413 105 D N 0.261 120.680 120.400 0.032 0.000 2.123 105 D HA -0.270 4.370 4.640 0.000 0.000 0.196 105 D C 2.059 178.331 176.300 -0.047 0.000 0.992 105 D CA 1.522 55.523 54.000 0.003 0.000 0.833 105 D CB -0.191 40.627 40.800 0.030 0.000 0.954 105 D HN 0.358 nan 8.370 nan 0.000 0.455 106 Y N 0.177 120.404 120.300 -0.122 0.000 2.089 106 Y HA -0.217 4.333 4.550 0.001 0.000 0.282 106 Y C 2.362 178.088 175.900 -0.289 0.000 1.139 106 Y CA 1.858 59.879 58.100 -0.132 0.000 1.123 106 Y CB -0.180 38.262 38.460 -0.029 0.000 0.980 106 Y HN -0.074 nan 8.280 nan 0.000 0.493 107 M N 0.523 119.923 119.600 -0.334 0.000 2.175 107 M HA -0.226 4.254 4.480 0.000 0.000 0.264 107 M C 2.217 177.998 176.300 -0.864 0.000 1.063 107 M CA 1.997 56.819 55.300 -0.798 0.000 1.119 107 M CB -1.390 30.209 32.600 -1.669 0.000 1.377 107 M HN 0.595 nan 8.290 nan 0.000 0.415 108 Q N -0.345 119.082 119.800 -0.622 0.000 2.230 108 Q HA -0.141 4.199 4.340 0.000 0.000 0.202 108 Q C 1.298 177.193 176.000 -0.175 0.000 0.963 108 Q CA 1.581 57.250 55.803 -0.224 0.000 0.866 108 Q CB -0.360 28.424 28.738 0.077 0.000 0.931 108 Q HN 0.424 nan 8.270 nan 0.000 0.452 109 N N 0.937 119.500 118.700 -0.228 0.000 2.173 109 N HA -0.070 4.670 4.740 0.000 0.000 0.184 109 N C 1.583 176.952 175.510 -0.235 0.000 1.025 109 N CA 0.950 53.876 53.050 -0.208 0.000 0.852 109 N CB -0.200 38.154 38.487 -0.223 0.000 0.998 109 N HN 0.177 nan 8.380 nan 0.000 0.427 110 L N 0.546 121.567 121.223 -0.336 0.000 2.043 110 L HA -0.046 4.294 4.340 0.000 0.000 0.212 110 L C 1.215 177.994 176.870 -0.151 0.000 1.075 110 L CA 1.673 56.356 54.840 -0.262 0.000 0.752 110 L CB -0.226 41.684 42.059 -0.249 0.000 0.891 110 L HN 0.204 nan 8.230 nan 0.000 0.432 111 L N -0.917 120.206 121.223 -0.167 0.000 2.628 111 L HA 0.149 4.489 4.340 0.000 0.000 0.229 111 L C 0.365 177.208 176.870 -0.046 0.000 1.137 111 L CA -0.031 54.760 54.840 -0.081 0.000 0.909 111 L CB -0.343 41.666 42.059 -0.084 0.000 1.137 111 L HN 0.278 nan 8.230 nan 0.000 0.470 112 E N -0.007 120.153 120.200 -0.068 0.000 2.320 112 E HA -0.166 4.184 4.350 0.000 0.000 0.234 112 E C -0.181 176.413 176.600 -0.010 0.000 1.183 112 E CA -0.154 56.221 56.400 -0.041 0.000 0.713 112 E CB -1.291 28.389 29.700 -0.034 0.000 1.226 112 E HN 0.133 nan 8.360 nan 0.000 0.382 113 V N 1.794 121.712 119.914 0.006 0.000 2.673 113 V HA -0.033 4.087 4.120 0.000 0.000 0.303 113 V C 1.061 177.168 176.094 0.021 0.000 1.046 113 V CA 0.641 62.967 62.300 0.043 0.000 1.126 113 V CB 1.313 33.201 31.823 0.108 0.000 0.934 113 V HN 0.447 nan 8.190 nan 0.000 0.487 114 S N 3.213 118.925 115.700 0.020 0.000 2.558 114 S HA -0.043 4.427 4.470 0.000 0.000 0.293 114 S C 1.069 175.675 174.600 0.010 0.000 1.292 114 S CA 0.268 58.474 58.200 0.010 0.000 1.063 114 S CB 0.499 63.704 63.200 0.009 0.000 0.831 114 S HN 1.087 nan 8.310 nan 0.000 0.499 115 S N 1.520 117.223 115.700 0.004 0.000 2.942 115 S HA 0.106 4.576 4.470 0.000 0.000 0.244 115 S C 1.012 175.615 174.600 0.006 0.000 1.011 115 S CA 0.221 58.423 58.200 0.004 0.000 1.102 115 S CB -1.203 61.996 63.200 -0.000 0.000 0.812 115 S HN 0.966 nan 8.310 nan 0.000 0.486 116 T N -3.864 110.694 114.554 0.006 0.000 3.100 116 T HA 0.223 4.573 4.350 0.000 0.000 0.255 116 T C 0.762 175.464 174.700 0.004 0.000 0.893 116 T CA -0.061 62.042 62.100 0.006 0.000 0.882 116 T CB -0.152 68.718 68.868 0.004 0.000 1.266 116 T HN 0.213 nan 8.240 nan 0.000 0.528 117 D N 2.464 122.866 120.400 0.003 0.000 2.249 117 D HA 0.079 4.720 4.640 0.000 0.000 0.205 117 D C 1.024 177.324 176.300 0.002 0.000 0.962 117 D CA 0.532 54.530 54.000 -0.004 0.000 0.860 117 D CB 0.032 40.829 40.800 -0.005 0.000 0.955 117 D HN 0.703 nan 8.370 nan 0.000 0.505 118 K N 1.110 121.521 120.400 0.018 0.000 2.380 118 K HA 0.086 4.407 4.320 0.000 0.000 0.267 118 K C 0.022 176.638 176.600 0.026 0.000 0.990 118 K CA -0.587 55.720 56.287 0.033 0.000 0.946 118 K CB 1.025 33.543 32.500 0.030 0.000 0.937 118 K HN -0.121 nan 8.250 nan 0.000 0.491 119 L N 1.985 123.230 121.223 0.038 0.000 2.313 119 L HA 0.241 4.581 4.340 0.000 0.000 0.282 119 L C -0.426 176.459 176.870 0.026 0.000 1.092 119 L CA 0.790 55.654 54.840 0.039 0.000 0.831 119 L CB 0.316 42.407 42.059 0.054 0.000 1.159 119 L HN 0.895 nan 8.230 nan 0.000 0.442 120 E N 5.890 126.105 120.200 0.026 0.000 2.063 120 E HA 0.645 4.995 4.350 0.000 0.000 0.265 120 E C 0.190 176.782 176.600 -0.012 0.000 0.919 120 E CA 0.160 56.565 56.400 0.008 0.000 0.756 120 E CB 0.173 29.884 29.700 0.018 0.000 1.120 120 E HN 1.026 nan 8.360 nan 0.000 0.414 121 I N 0.000 120.525 120.570 -0.075 0.000 2.984 121 I HA 0.000 4.170 4.170 0.000 0.000 0.288 121 I CA 0.000 61.183 61.300 -0.195 0.000 1.566 121 I CB 0.000 37.871 38.000 -0.216 0.000 1.214 121 I HN 0.000 nan 8.210 nan 0.000 0.494