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 1b27_1_B DATA FIRST_RESID 1 DATA SEQUENCE AQVINTFDGV ADYLQTYHKL PDNYITKSEA QALGWVASKG NLADVAPGKS DATA SEQUENCE IGGDIFSNRE GKLPGKSGRT WREADINYTS GFRNSDRILY SSDWLIYKTT DATA SEQUENCE DHYQTFTKIR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.548 177.584 -0.060 0.000 1.274 1 A CA 0.000 52.005 52.037 -0.053 0.000 0.836 1 A CB 0.000 18.963 19.000 -0.061 0.000 0.831 2 Q N 0.592 120.352 119.800 -0.068 0.000 2.377 2 Q HA 0.543 4.881 4.340 -0.004 0.000 0.249 2 Q C -0.981 174.956 176.000 -0.105 0.000 1.005 2 Q CA -0.320 55.438 55.803 -0.075 0.000 0.912 2 Q CB 1.582 30.278 28.738 -0.069 0.000 1.223 2 Q HN 0.461 nan 8.270 nan 0.000 0.459 3 V N 4.604 124.457 119.914 -0.103 0.000 2.604 3 V HA 0.528 4.646 4.120 -0.004 0.000 0.305 3 V C -0.366 175.656 176.094 -0.120 0.000 1.043 3 V CA -0.645 61.576 62.300 -0.132 0.000 0.888 3 V CB 1.997 33.746 31.823 -0.123 0.000 0.995 3 V HN 0.669 nan 8.190 nan 0.000 0.429 4 I N 5.120 125.604 120.570 -0.143 0.000 2.540 4 I HA 0.375 4.543 4.170 -0.004 0.000 0.280 4 I C -0.310 175.782 176.117 -0.043 0.000 1.083 4 I CA -0.212 61.031 61.300 -0.095 0.000 1.080 4 I CB 1.687 39.598 38.000 -0.148 0.000 1.205 4 I HN 0.793 nan 8.210 nan 0.000 0.459 5 N N 3.084 121.764 118.700 -0.033 0.000 2.305 5 N HA 0.054 4.791 4.740 -0.004 0.000 0.248 5 N C -0.070 175.419 175.510 -0.035 0.000 1.290 5 N CA -0.344 52.707 53.050 0.003 0.000 0.873 5 N CB 0.400 38.843 38.487 -0.074 0.000 1.261 5 N HN 0.480 nan 8.380 nan 0.000 0.504 6 T N -3.438 111.097 114.554 -0.031 0.000 2.936 6 T HA 0.447 4.794 4.350 -0.004 0.000 0.282 6 T C 0.955 175.629 174.700 -0.043 0.000 1.003 6 T CA -0.590 61.465 62.100 -0.077 0.000 1.005 6 T CB 0.582 69.452 68.868 0.003 0.000 1.097 6 T HN -0.158 nan 8.240 nan 0.000 0.532 7 F N 0.867 120.853 119.950 0.060 0.000 2.065 7 F HA -0.055 4.470 4.527 -0.002 0.000 0.298 7 F C 2.365 178.199 175.800 0.057 0.000 1.112 7 F CA 1.684 59.718 58.000 0.057 0.000 1.212 7 F CB -0.684 38.342 39.000 0.043 0.000 0.975 7 F HN 0.568 nan 8.300 nan 0.000 0.476 8 D N -0.535 120.009 120.400 0.239 0.000 2.149 8 D HA -0.072 4.565 4.640 -0.004 0.000 0.201 8 D C 2.517 178.894 176.300 0.128 0.000 0.972 8 D CA 1.383 55.474 54.000 0.152 0.000 0.835 8 D CB -0.881 39.987 40.800 0.114 0.000 0.966 8 D HN 0.333 nan 8.370 nan 0.000 0.476 9 G N 0.673 109.540 108.800 0.112 0.000 2.404 9 G HA2 -0.178 3.780 3.960 -0.004 0.000 0.215 9 G HA3 -0.178 3.780 3.960 -0.004 0.000 0.215 9 G C 1.839 176.818 174.900 0.132 0.000 1.174 9 G CA 0.664 45.829 45.100 0.108 0.000 0.780 9 G HN 0.228 nan 8.290 nan 0.000 0.537 10 V N 1.455 121.436 119.914 0.112 0.000 2.453 10 V HA -0.041 4.077 4.120 -0.004 0.000 0.247 10 V C 3.274 179.440 176.094 0.121 0.000 1.048 10 V CA 1.791 64.151 62.300 0.100 0.000 1.049 10 V CB -0.691 31.164 31.823 0.054 0.000 0.672 10 V HN 0.465 nan 8.190 nan 0.000 0.457 11 A N 0.160 123.065 122.820 0.142 0.000 1.877 11 A HA -0.244 4.074 4.320 -0.004 0.000 0.216 11 A C 1.995 179.646 177.584 0.112 0.000 1.186 11 A CA 2.081 54.201 52.037 0.138 0.000 0.620 11 A CB -0.647 18.441 19.000 0.147 0.000 0.822 11 A HN 0.509 nan 8.150 nan 0.000 0.443 12 D N -1.762 118.703 120.400 0.109 0.000 2.117 12 D HA -0.148 4.489 4.640 -0.004 0.000 0.197 12 D C 1.702 178.045 176.300 0.071 0.000 0.987 12 D CA 1.447 55.488 54.000 0.069 0.000 0.829 12 D CB -0.457 40.392 40.800 0.081 0.000 0.961 12 D HN 0.578 nan 8.370 nan 0.000 0.460 13 Y N 1.028 121.362 120.300 0.056 0.000 2.145 13 Y HA -0.149 4.400 4.550 -0.002 0.000 0.286 13 Y C 2.210 178.146 175.900 0.059 0.000 1.145 13 Y CA 1.288 59.483 58.100 0.160 0.000 1.148 13 Y CB -0.263 38.303 38.460 0.177 0.000 0.981 13 Y HN -0.081 nan 8.280 nan 0.000 0.507 14 L N -0.500 120.825 121.223 0.171 0.000 2.046 14 L HA -0.249 4.088 4.340 -0.004 0.000 0.208 14 L C 2.493 179.243 176.870 -0.200 0.000 1.077 14 L CA 1.672 56.513 54.840 0.001 0.000 0.747 14 L CB -0.627 41.437 42.059 0.008 0.000 0.896 14 L HN 0.184 nan 8.230 nan 0.000 0.432 15 Q N -0.509 119.221 119.800 -0.116 0.000 2.079 15 Q HA -0.152 4.186 4.340 -0.004 0.000 0.200 15 Q C 2.180 177.958 176.000 -0.370 0.000 0.974 15 Q CA 2.219 57.926 55.803 -0.160 0.000 0.840 15 Q CB -0.149 28.551 28.738 -0.062 0.000 0.898 15 Q HN 0.385 nan 8.270 nan 0.000 0.430 16 T N -0.873 113.399 114.554 -0.469 0.000 2.732 16 T HA -0.087 4.260 4.350 -0.004 0.000 0.261 16 T C 0.797 174.909 174.700 -0.981 0.000 1.040 16 T CA 1.454 63.082 62.100 -0.786 0.000 1.145 16 T CB -0.239 68.014 68.868 -1.025 0.000 0.866 16 T HN 0.307 nan 8.240 nan 0.000 0.427 17 Y N -0.448 119.543 120.300 -0.516 0.000 2.458 17 Y HA 0.330 4.878 4.550 -0.004 0.000 0.254 17 Y C 0.749 176.446 175.900 -0.338 0.000 1.120 17 Y CA -0.721 57.084 58.100 -0.491 0.000 1.282 17 Y CB -0.451 37.582 38.460 -0.712 0.000 1.109 17 Y HN 0.395 nan 8.280 nan 0.000 0.526 18 H N 0.964 119.715 119.070 -0.531 0.000 2.770 18 H HA -0.182 4.372 4.556 -0.005 0.000 0.309 18 H C -0.108 175.162 175.328 -0.097 0.000 1.206 18 H CA 0.757 56.329 56.048 -0.792 0.000 1.147 18 H CB -1.084 28.309 29.762 -0.614 0.000 1.422 18 H HN 0.414 nan 8.280 nan 0.000 0.420 19 K N -0.696 119.787 120.400 0.139 0.000 2.685 19 K HA 0.397 4.714 4.320 -0.004 0.000 0.290 19 K C -1.239 175.517 176.600 0.260 0.000 1.018 19 K CA -0.994 55.453 56.287 0.267 0.000 0.860 19 K CB 1.410 34.060 32.500 0.250 0.000 1.498 19 K HN 0.023 nan 8.250 nan 0.000 0.390 20 L N 1.526 122.847 121.223 0.162 0.000 2.436 20 L HA 0.358 4.696 4.340 -0.004 0.000 0.265 20 L C -1.978 174.962 176.870 0.116 0.000 1.168 20 L CA -1.952 52.918 54.840 0.050 0.000 0.815 20 L CB 0.585 42.614 42.059 -0.049 0.000 1.109 20 L HN 0.548 nan 8.230 nan 0.000 0.462 21 P HA -0.000 nan 4.420 nan 0.000 0.269 21 P C -0.504 176.782 177.300 -0.024 0.000 1.217 21 P CA -0.170 62.686 63.100 -0.406 0.000 0.783 21 P CB 0.432 31.829 31.700 -0.504 0.000 0.898 22 D N 0.110 120.472 120.400 -0.063 0.000 2.392 22 D HA -0.091 4.547 4.640 -0.004 0.000 0.228 22 D C 1.131 177.400 176.300 -0.052 0.000 1.003 22 D CA 0.659 54.652 54.000 -0.012 0.000 0.917 22 D CB -0.635 40.153 40.800 -0.020 0.000 0.890 22 D HN 0.471 nan 8.370 nan 0.000 0.532 23 N N -0.251 118.374 118.700 -0.125 0.000 2.322 23 N HA -0.113 4.625 4.740 -0.004 0.000 0.194 23 N C -0.420 174.857 175.510 -0.387 0.000 1.126 23 N CA -0.164 52.736 53.050 -0.251 0.000 0.845 23 N CB 0.115 38.417 38.487 -0.308 0.000 0.976 23 N HN 0.081 nan 8.380 nan 0.000 0.475 24 Y N 1.767 122.027 120.300 -0.067 0.000 2.342 24 Y HA 0.526 5.076 4.550 -0.001 0.000 0.334 24 Y C 0.575 176.448 175.900 -0.044 0.000 1.067 24 Y CA -1.003 57.065 58.100 -0.053 0.000 1.128 24 Y CB 1.352 39.799 38.460 -0.022 0.000 1.200 24 Y HN 0.005 nan 8.280 nan 0.000 0.464 25 I N -0.675 119.939 120.570 0.075 0.000 2.865 25 I HA 0.658 4.825 4.170 -0.004 0.000 0.302 25 I C -0.196 175.933 176.117 0.021 0.000 1.140 25 I CA -1.185 60.132 61.300 0.028 0.000 1.021 25 I CB 2.229 40.206 38.000 -0.038 0.000 1.233 25 I HN 0.546 nan 8.210 nan 0.000 0.427 26 T N 0.425 115.003 114.554 0.040 0.000 2.813 26 T HA 0.278 4.625 4.350 -0.004 0.000 0.297 26 T C 0.786 175.500 174.700 0.024 0.000 1.036 26 T CA -0.423 61.706 62.100 0.049 0.000 1.044 26 T CB 1.178 70.089 68.868 0.072 0.000 0.993 26 T HN 0.797 nan 8.240 nan 0.000 0.535 27 K N 1.085 121.528 120.400 0.071 0.000 2.152 27 K HA -0.116 4.202 4.320 -0.004 0.000 0.206 27 K C 2.991 179.714 176.600 0.206 0.000 1.048 27 K CA 1.629 58.021 56.287 0.174 0.000 0.933 27 K CB -0.683 31.995 32.500 0.297 0.000 0.721 27 K HN 0.824 nan 8.250 nan 0.000 0.447 28 S N 1.583 117.364 115.700 0.135 0.000 2.371 28 S HA -0.155 4.312 4.470 -0.004 0.000 0.224 28 S C 1.893 176.553 174.600 0.100 0.000 1.029 28 S CA 1.113 59.383 58.200 0.117 0.000 0.978 28 S CB -0.191 63.060 63.200 0.085 0.000 0.833 28 S HN 0.274 nan 8.310 nan 0.000 0.466 29 E N 1.043 121.287 120.200 0.074 0.000 2.077 29 E HA -0.033 4.314 4.350 -0.004 0.000 0.193 29 E C 2.458 179.090 176.600 0.053 0.000 0.989 29 E CA 0.956 57.387 56.400 0.053 0.000 0.800 29 E CB -0.255 29.465 29.700 0.033 0.000 0.746 29 E HN 0.617 nan 8.360 nan 0.000 0.452 30 A N 1.207 124.051 122.820 0.041 0.000 1.902 30 A HA -0.260 4.057 4.320 -0.004 0.000 0.217 30 A C 2.069 179.795 177.584 0.236 0.000 1.181 30 A CA 1.502 53.562 52.037 0.040 0.000 0.623 30 A CB -0.455 18.413 19.000 -0.220 0.000 0.818 30 A HN 0.163 nan 8.150 nan 0.000 0.443 31 Q N -0.580 119.398 119.800 0.297 0.000 2.124 31 Q HA -0.050 4.288 4.340 -0.004 0.000 0.202 31 Q C 2.329 178.417 176.000 0.148 0.000 0.977 31 Q CA 1.353 57.309 55.803 0.254 0.000 0.850 31 Q CB -0.412 28.444 28.738 0.196 0.000 0.901 31 Q HN 0.682 nan 8.270 nan 0.000 0.429 32 A N 0.632 123.520 122.820 0.112 0.000 1.972 32 A HA -0.135 4.182 4.320 -0.004 0.000 0.219 32 A C 1.858 179.484 177.584 0.070 0.000 1.169 32 A CA 1.067 53.150 52.037 0.076 0.000 0.635 32 A CB -0.448 18.588 19.000 0.060 0.000 0.810 32 A HN 0.320 nan 8.150 nan 0.000 0.446 33 L N -1.648 119.623 121.223 0.081 0.000 2.591 33 L HA 0.216 4.553 4.340 -0.004 0.000 0.228 33 L C 1.490 178.412 176.870 0.086 0.000 1.133 33 L CA 0.567 55.448 54.840 0.068 0.000 0.880 33 L CB -0.025 42.064 42.059 0.050 0.000 1.033 33 L HN 0.581 nan 8.230 nan 0.000 0.450 34 G N -1.399 107.470 108.800 0.115 0.000 2.141 34 G HA2 -0.258 3.700 3.960 -0.004 0.000 0.164 34 G HA3 -0.258 3.700 3.960 -0.004 0.000 0.164 34 G C -0.322 174.679 174.900 0.168 0.000 1.009 34 G CA -0.602 44.562 45.100 0.107 0.000 0.677 34 G HN 0.222 nan 8.290 nan 0.000 0.508 35 W N 1.249 122.549 121.300 0.000 0.000 2.251 35 W HA 0.524 5.178 4.660 -0.011 0.000 0.327 35 W C -0.153 176.367 176.519 0.001 0.000 1.361 35 W CA -0.463 56.879 57.345 -0.005 0.000 1.234 35 W CB 0.981 30.436 29.460 -0.008 0.000 1.212 35 W HN 0.315 nan 8.180 nan 0.000 0.557 36 V N 9.133 128.852 119.914 -0.325 0.000 2.357 36 V HA 0.280 4.397 4.120 -0.004 0.000 0.281 36 V C 1.085 176.750 176.094 -0.714 0.000 1.015 36 V CA -0.192 61.835 62.300 -0.455 0.000 0.827 36 V CB 0.221 31.933 31.823 -0.185 0.000 1.018 36 V HN 0.869 nan 8.190 nan 0.000 0.432 37 A N 3.964 126.079 122.820 -1.175 0.000 1.940 37 A HA -0.211 4.106 4.320 -0.004 0.000 0.221 37 A C 2.283 179.762 177.584 -0.175 0.000 1.190 37 A CA 2.698 54.222 52.037 -0.855 0.000 0.647 37 A CB -0.420 18.100 19.000 -0.800 0.000 0.821 37 A HN 1.093 nan 8.150 nan 0.000 0.457 38 S N -0.744 114.897 115.700 -0.099 0.000 2.561 38 S HA -0.007 4.461 4.470 -0.004 0.000 0.225 38 S C 1.410 176.134 174.600 0.207 0.000 0.977 38 S CA 1.047 59.319 58.200 0.119 0.000 0.926 38 S CB -0.186 63.036 63.200 0.037 0.000 0.769 38 S HN 0.672 nan 8.310 nan 0.000 0.533 39 K N 0.833 121.258 120.400 0.042 0.000 2.379 39 K HA 0.265 4.582 4.320 -0.004 0.000 0.194 39 K C 1.130 177.635 176.600 -0.157 0.000 1.031 39 K CA 0.300 56.609 56.287 0.037 0.000 1.037 39 K CB -0.261 32.234 32.500 -0.008 0.000 0.824 39 K HN 0.448 nan 8.250 nan 0.000 0.516 40 G N 3.772 112.360 108.800 -0.354 0.000 2.323 40 G HA2 -0.258 3.700 3.960 -0.004 0.000 0.292 40 G HA3 -0.258 3.700 3.960 -0.004 0.000 0.292 40 G C 0.051 174.783 174.900 -0.280 0.000 1.040 40 G CA 0.659 45.288 45.100 -0.786 0.000 0.942 40 G HN 0.527 nan 8.290 nan 0.000 0.506 41 N N -0.500 118.204 118.700 0.006 0.000 2.273 41 N HA 0.218 4.955 4.740 -0.004 0.000 0.231 41 N C 1.614 177.239 175.510 0.191 0.000 1.134 41 N CA 0.127 53.222 53.050 0.076 0.000 0.856 41 N CB 0.225 38.752 38.487 0.065 0.000 1.068 41 N HN 0.431 nan 8.380 nan 0.000 0.510 42 L N 0.956 122.336 121.223 0.262 0.000 2.012 42 L HA 0.005 4.343 4.340 -0.004 0.000 0.210 42 L C 2.173 179.063 176.870 0.035 0.000 1.073 42 L CA 1.987 56.859 54.840 0.052 0.000 0.748 42 L CB -0.856 41.028 42.059 -0.292 0.000 0.891 42 L HN 0.278 nan 8.230 nan 0.000 0.431 43 A N -1.223 121.639 122.820 0.070 0.000 2.125 43 A HA -0.171 4.146 4.320 -0.004 0.000 0.219 43 A C 1.854 179.440 177.584 0.004 0.000 1.156 43 A CA 1.638 53.686 52.037 0.018 0.000 0.671 43 A CB -0.680 18.307 19.000 -0.021 0.000 0.794 43 A HN 0.564 nan 8.150 nan 0.000 0.459 44 D N -0.396 120.016 120.400 0.020 0.000 2.137 44 D HA -0.083 4.554 4.640 -0.004 0.000 0.202 44 D C 2.140 178.455 176.300 0.024 0.000 0.970 44 D CA 1.833 55.844 54.000 0.019 0.000 0.837 44 D CB -0.303 40.513 40.800 0.027 0.000 0.981 44 D HN 0.472 nan 8.370 nan 0.000 0.475 45 V N -2.093 117.846 119.914 0.042 0.000 3.235 45 V HA 0.469 4.586 4.120 -0.004 0.000 0.259 45 V C 0.894 176.995 176.094 0.012 0.000 1.133 45 V CA 0.782 63.108 62.300 0.043 0.000 1.128 45 V CB -0.156 31.721 31.823 0.090 0.000 0.757 45 V HN 0.089 nan 8.190 nan 0.000 0.469 46 A N 0.979 123.791 122.820 -0.013 0.000 3.422 46 A HA 0.651 4.969 4.320 -0.004 0.000 0.271 46 A C -2.911 174.645 177.584 -0.047 0.000 1.104 46 A CA -1.046 50.967 52.037 -0.041 0.000 0.899 46 A CB 0.027 18.979 19.000 -0.080 0.000 1.309 46 A HN 0.345 nan 8.150 nan 0.000 0.580 47 P HA 0.201 nan 4.420 nan 0.000 0.261 47 P C 1.218 178.484 177.300 -0.056 0.000 1.173 47 P CA 2.295 65.371 63.100 -0.040 0.000 0.760 47 P CB 0.587 32.267 31.700 -0.033 0.000 0.783 48 G N 1.435 110.197 108.800 -0.064 0.000 2.184 48 G HA2 -0.224 3.733 3.960 -0.004 0.000 0.264 48 G HA3 -0.224 3.733 3.960 -0.004 0.000 0.264 48 G C 0.114 174.945 174.900 -0.113 0.000 0.975 48 G CA 0.031 45.079 45.100 -0.087 0.000 0.642 48 G HN 0.535 nan 8.290 nan 0.000 0.536 49 K N 0.590 120.927 120.400 -0.104 0.000 2.098 49 K HA 0.719 5.037 4.320 -0.004 0.000 0.258 49 K C -0.036 176.461 176.600 -0.171 0.000 0.973 49 K CA -0.322 55.865 56.287 -0.167 0.000 0.898 49 K CB 1.760 34.166 32.500 -0.156 0.000 1.057 49 K HN 0.171 nan 8.250 nan 0.000 0.447 50 S N 1.254 116.761 115.700 -0.321 0.000 2.607 50 S HA 0.484 4.951 4.470 -0.004 0.000 0.303 50 S C 0.095 174.561 174.600 -0.224 0.000 1.086 50 S CA -0.899 57.115 58.200 -0.310 0.000 0.995 50 S CB 1.134 64.167 63.200 -0.278 0.000 1.084 50 S HN 0.318 nan 8.310 nan 0.000 0.507 51 I N 2.431 122.832 120.570 -0.282 0.000 2.533 51 I HA 0.507 4.675 4.170 -0.004 0.000 0.284 51 I C 0.897 177.093 176.117 0.131 0.000 1.109 51 I CA 0.681 61.874 61.300 -0.179 0.000 1.412 51 I CB -0.275 37.550 38.000 -0.291 0.000 1.396 51 I HN 0.860 nan 8.210 nan 0.000 0.543 52 G N 2.778 111.689 108.800 0.184 0.000 2.556 52 G HA2 0.505 4.463 3.960 -0.004 0.000 0.294 52 G HA3 0.505 4.463 3.960 -0.004 0.000 0.294 52 G C -0.039 174.946 174.900 0.141 0.000 1.516 52 G CA 0.119 45.326 45.100 0.178 0.000 0.824 52 G HN 0.947 nan 8.290 nan 0.000 0.535 53 G N -0.008 108.878 108.800 0.143 0.000 2.184 53 G HA2 -0.193 3.764 3.960 -0.004 0.000 0.206 53 G HA3 -0.193 3.764 3.960 -0.004 0.000 0.206 53 G C -0.015 174.960 174.900 0.125 0.000 0.995 53 G CA 0.332 45.542 45.100 0.183 0.000 0.651 53 G HN 0.804 nan 8.290 nan 0.000 0.511 54 D N 0.523 120.992 120.400 0.115 0.000 2.362 54 D HA 0.350 4.988 4.640 -0.004 0.000 0.242 54 D C 1.326 177.678 176.300 0.087 0.000 1.132 54 D CA -0.062 53.998 54.000 0.100 0.000 0.907 54 D CB 0.992 41.863 40.800 0.119 0.000 1.195 54 D HN 0.301 nan 8.370 nan 0.000 0.429 55 I N 1.225 121.833 120.570 0.063 0.000 2.815 55 I HA -0.129 4.038 4.170 -0.004 0.000 0.291 55 I C 0.304 176.494 176.117 0.122 0.000 1.209 55 I CA 0.500 61.831 61.300 0.052 0.000 1.431 55 I CB 0.175 38.184 38.000 0.015 0.000 1.351 55 I HN 0.199 nan 8.210 nan 0.000 0.585 56 F N 5.256 125.198 119.950 -0.013 0.000 2.403 56 F HA 0.321 4.845 4.527 -0.004 0.000 0.355 56 F C 0.859 176.643 175.800 -0.026 0.000 1.119 56 F CA -0.394 57.599 58.000 -0.010 0.000 1.007 56 F CB 1.350 40.359 39.000 0.015 0.000 1.194 56 F HN 0.352 nan 8.300 nan 0.000 0.443 57 S N 4.013 119.328 115.700 -0.642 0.000 2.660 57 S HA -0.087 4.380 4.470 -0.004 0.000 0.223 57 S C 0.575 174.756 174.600 -0.698 0.000 0.963 57 S CA 0.359 58.247 58.200 -0.520 0.000 0.932 57 S CB -0.976 62.020 63.200 -0.340 0.000 0.775 57 S HN 0.755 nan 8.310 nan 0.000 0.531 58 N N 1.937 119.819 118.700 -1.363 0.000 2.689 58 N HA -0.215 4.523 4.740 -0.004 0.000 0.263 58 N C 0.553 175.772 175.510 -0.484 0.000 0.987 58 N CA 0.283 52.816 53.050 -0.861 0.000 0.782 58 N CB -0.826 37.317 38.487 -0.573 0.000 0.903 58 N HN 0.459 nan 8.380 nan 0.000 0.547 59 R N 0.158 120.376 120.500 -0.470 0.000 2.237 59 R HA -0.009 4.328 4.340 -0.004 0.000 0.219 59 R C 0.788 176.982 176.300 -0.176 0.000 1.080 59 R CA 1.131 57.062 56.100 -0.281 0.000 0.995 59 R CB 0.130 30.277 30.300 -0.255 0.000 0.875 59 R HN 0.443 nan 8.270 nan 0.000 0.462 60 E N -0.575 119.540 120.200 -0.142 0.000 2.481 60 E HA 0.098 4.446 4.350 -0.004 0.000 0.198 60 E C 0.624 177.170 176.600 -0.091 0.000 1.027 60 E CA 0.415 56.770 56.400 -0.075 0.000 0.900 60 E CB 1.200 30.897 29.700 -0.005 0.000 0.993 60 E HN 0.415 nan 8.360 nan 0.000 0.482 61 G N 2.669 111.378 108.800 -0.151 0.000 2.198 61 G HA2 -0.341 3.616 3.960 -0.004 0.000 0.257 61 G HA3 -0.341 3.616 3.960 -0.004 0.000 0.257 61 G C 0.808 175.600 174.900 -0.180 0.000 1.042 61 G CA 0.832 45.836 45.100 -0.160 0.000 0.791 61 G HN 0.244 nan 8.290 nan 0.000 0.502 62 K N -1.036 119.220 120.400 -0.240 0.000 2.305 62 K HA 0.316 4.633 4.320 -0.004 0.000 0.199 62 K C 1.370 177.692 176.600 -0.463 0.000 1.047 62 K CA 0.334 56.475 56.287 -0.243 0.000 0.976 62 K CB 0.170 32.624 32.500 -0.076 0.000 0.765 62 K HN 0.496 nan 8.250 nan 0.000 0.474 63 L N 2.557 123.353 121.223 -0.710 0.000 2.379 63 L HA 0.282 4.619 4.340 -0.004 0.000 0.269 63 L C -2.170 174.446 176.870 -0.423 0.000 1.084 63 L CA -2.450 51.825 54.840 -0.942 0.000 0.802 63 L CB 0.554 41.556 42.059 -1.761 0.000 1.175 63 L HN -0.104 nan 8.230 nan 0.000 0.448 64 P HA 0.063 nan 4.420 nan 0.000 0.264 64 P C -0.239 177.178 177.300 0.195 0.000 1.229 64 P CA -0.001 63.127 63.100 0.046 0.000 0.780 64 P CB 0.548 32.321 31.700 0.121 0.000 0.808 65 G N 3.275 112.138 108.800 0.107 0.000 2.412 65 G HA2 0.642 4.600 3.960 -0.004 0.000 0.318 65 G HA3 0.642 4.600 3.960 -0.004 0.000 0.318 65 G C -0.711 174.226 174.900 0.061 0.000 1.146 65 G CA -0.610 44.569 45.100 0.131 0.000 0.882 65 G HN 0.635 nan 8.290 nan 0.000 0.501 66 K N -0.563 119.856 120.400 0.032 0.000 2.589 66 K HA 0.469 4.786 4.320 -0.004 0.000 0.265 66 K C -0.505 176.077 176.600 -0.029 0.000 0.935 66 K CA -0.622 55.662 56.287 -0.005 0.000 0.850 66 K CB 1.233 33.726 32.500 -0.011 0.000 1.372 66 K HN 0.633 nan 8.250 nan 0.000 0.420 67 S N 1.834 117.517 115.700 -0.028 0.000 2.575 67 S HA 0.370 4.838 4.470 -0.004 0.000 0.295 67 S C 1.189 175.757 174.600 -0.054 0.000 1.267 67 S CA 1.753 59.931 58.200 -0.036 0.000 1.074 67 S CB -0.661 62.522 63.200 -0.028 0.000 0.829 67 S HN 1.639 nan 8.310 nan 0.000 0.497 68 G N 4.313 113.074 108.800 -0.065 0.000 2.258 68 G HA2 -0.248 3.709 3.960 -0.004 0.000 0.233 68 G HA3 -0.248 3.709 3.960 -0.004 0.000 0.233 68 G C 0.205 175.027 174.900 -0.130 0.000 1.006 68 G CA 0.193 45.242 45.100 -0.083 0.000 0.620 68 G HN 0.897 nan 8.290 nan 0.000 0.511 69 R N 1.865 122.274 120.500 -0.152 0.000 2.308 69 R HA 0.564 4.902 4.340 -0.004 0.000 0.305 69 R C 0.181 176.317 176.300 -0.274 0.000 1.053 69 R CA 0.650 56.593 56.100 -0.261 0.000 0.957 69 R CB 0.550 30.678 30.300 -0.287 0.000 1.022 69 R HN 0.395 nan 8.270 nan 0.000 0.461 70 T N 0.274 114.603 114.554 -0.375 0.000 2.916 70 T HA 0.540 4.887 4.350 -0.004 0.000 0.292 70 T C -0.855 173.592 174.700 -0.422 0.000 1.055 70 T CA -0.828 61.116 62.100 -0.260 0.000 1.009 70 T CB 1.144 69.914 68.868 -0.163 0.000 1.118 70 T HN 0.554 nan 8.240 nan 0.000 0.497 71 W N 0.227 121.441 121.300 -0.144 0.000 2.736 71 W HA 0.791 5.448 4.660 -0.005 0.000 0.355 71 W C 0.491 176.898 176.519 -0.186 0.000 1.102 71 W CA -1.004 56.252 57.345 -0.147 0.000 1.164 71 W CB 1.795 31.283 29.460 0.046 0.000 1.422 71 W HN 0.602 nan 8.180 nan 0.000 0.572 72 R N 0.725 121.144 120.500 -0.135 0.000 2.836 72 R HA 0.518 4.855 4.340 -0.004 0.000 0.269 72 R C -0.970 175.160 176.300 -0.283 0.000 1.010 72 R CA -1.123 54.779 56.100 -0.330 0.000 0.930 72 R CB 2.772 32.642 30.300 -0.717 0.000 1.218 72 R HN 0.652 nan 8.270 nan 0.000 0.473 73 E N 0.197 120.371 120.200 -0.043 0.000 2.429 73 E HA 0.829 5.176 4.350 -0.004 0.000 0.276 73 E C -1.760 174.943 176.600 0.173 0.000 0.953 73 E CA -1.218 55.227 56.400 0.076 0.000 0.787 73 E CB 2.307 32.051 29.700 0.074 0.000 1.307 73 E HN 0.583 nan 8.360 nan 0.000 0.458 74 A N 1.460 124.368 122.820 0.147 0.000 2.589 74 A HA 0.474 4.792 4.320 -0.004 0.000 0.296 74 A C -1.693 175.945 177.584 0.091 0.000 1.062 74 A CA -0.948 51.120 52.037 0.052 0.000 0.686 74 A CB 1.442 20.279 19.000 -0.271 0.000 1.282 74 A HN 0.613 nan 8.150 nan 0.000 0.404 75 D N 1.201 121.701 120.400 0.167 0.000 2.382 75 D HA 0.459 5.096 4.640 -0.004 0.000 0.245 75 D C 0.036 176.426 176.300 0.150 0.000 1.120 75 D CA 0.488 54.568 54.000 0.134 0.000 0.890 75 D CB 0.679 41.513 40.800 0.055 0.000 1.201 75 D HN 0.311 nan 8.370 nan 0.000 0.433 76 I N 2.150 122.719 120.570 -0.003 0.000 2.603 76 I HA 0.171 4.339 4.170 -0.004 0.000 0.300 76 I C 0.538 176.569 176.117 -0.145 0.000 1.017 76 I CA -0.566 60.624 61.300 -0.183 0.000 1.098 76 I CB 1.477 39.060 38.000 -0.696 0.000 1.279 76 I HN 0.343 nan 8.210 nan 0.000 0.437 77 N N 2.411 121.015 118.700 -0.160 0.000 2.741 77 N HA -0.294 4.443 4.740 -0.004 0.000 0.251 77 N C -0.609 174.899 175.510 -0.004 0.000 1.112 77 N CA 0.853 53.845 53.050 -0.096 0.000 0.750 77 N CB -1.708 36.709 38.487 -0.118 0.000 1.119 77 N HN 0.644 nan 8.380 nan 0.000 0.561 78 Y N 0.002 120.248 120.300 -0.090 0.000 2.323 78 Y HA 0.493 5.042 4.550 -0.001 0.000 0.331 78 Y C 1.402 177.243 175.900 -0.097 0.000 1.092 78 Y CA 0.421 58.478 58.100 -0.073 0.000 1.150 78 Y CB 1.201 39.624 38.460 -0.060 0.000 1.200 78 Y HN 0.012 nan 8.280 nan 0.000 0.472 79 T N 1.948 116.061 114.554 -0.734 0.000 3.176 79 T HA 0.191 4.539 4.350 -0.004 0.000 0.259 79 T C -0.515 173.686 174.700 -0.832 0.000 0.978 79 T CA 0.543 62.307 62.100 -0.561 0.000 1.050 79 T CB 0.031 68.707 68.868 -0.319 0.000 1.136 79 T HN 0.629 nan 8.240 nan 0.000 0.465 80 S N -0.719 114.332 115.700 -1.081 0.000 2.636 80 S HA 0.649 5.116 4.470 -0.004 0.000 0.266 80 S C 0.130 174.491 174.600 -0.397 0.000 1.147 80 S CA -0.046 57.772 58.200 -0.636 0.000 0.815 80 S CB 1.200 64.240 63.200 -0.267 0.000 1.119 80 S HN 1.205 nan 8.310 nan 0.000 0.470 81 G N 0.421 109.147 108.800 -0.122 0.000 2.553 81 G HA2 -0.057 3.900 3.960 -0.004 0.000 0.242 81 G HA3 -0.057 3.900 3.960 -0.004 0.000 0.242 81 G C -0.636 174.249 174.900 -0.025 0.000 1.277 81 G CA -0.201 44.825 45.100 -0.123 0.000 0.910 81 G HN 1.201 nan 8.290 nan 0.000 0.576 82 F N 1.995 122.078 119.950 0.222 0.000 2.471 82 F HA 0.491 5.016 4.527 -0.003 0.000 0.353 82 F C 1.784 177.776 175.800 0.319 0.000 1.113 82 F CA 0.103 58.245 58.000 0.238 0.000 1.262 82 F CB 0.583 39.659 39.000 0.127 0.000 1.146 82 F HN 0.442 nan 8.300 nan 0.000 0.578 83 R N 2.012 122.772 120.500 0.435 0.000 2.643 83 R HA 0.103 4.440 4.340 -0.004 0.000 0.270 83 R C 0.233 176.683 176.300 0.250 0.000 1.061 83 R CA -0.492 55.790 56.100 0.305 0.000 1.107 83 R CB 0.247 30.645 30.300 0.163 0.000 0.999 83 R HN 0.715 nan 8.270 nan 0.000 0.460 84 N N -0.540 118.292 118.700 0.219 0.000 2.531 84 N HA 0.031 4.769 4.740 -0.004 0.000 0.301 84 N C 0.031 175.584 175.510 0.072 0.000 1.310 84 N CA -0.556 52.570 53.050 0.128 0.000 0.949 84 N CB 0.232 38.793 38.487 0.122 0.000 1.111 84 N HN 0.451 nan 8.380 nan 0.000 0.565 85 S N -3.113 112.616 115.700 0.048 0.000 2.602 85 S HA 0.263 4.730 4.470 -0.004 0.000 0.240 85 S C -0.874 173.744 174.600 0.029 0.000 0.992 85 S CA -0.687 57.541 58.200 0.046 0.000 0.971 85 S CB -0.534 62.687 63.200 0.036 0.000 0.855 85 S HN 0.453 nan 8.310 nan 0.000 0.481 86 D N 2.546 122.974 120.400 0.048 0.000 2.217 86 D HA 0.544 5.182 4.640 -0.004 0.000 0.243 86 D C 0.029 176.352 176.300 0.038 0.000 1.054 86 D CA -0.293 53.760 54.000 0.088 0.000 0.838 86 D CB 1.138 41.985 40.800 0.078 0.000 1.162 86 D HN 0.137 nan 8.370 nan 0.000 0.472 87 R N 1.354 121.904 120.500 0.084 0.000 2.707 87 R HA 0.538 4.876 4.340 -0.004 0.000 0.272 87 R C -0.791 175.650 176.300 0.235 0.000 1.011 87 R CA -0.826 55.311 56.100 0.063 0.000 0.893 87 R CB 2.005 32.234 30.300 -0.118 0.000 1.233 87 R HN 0.445 nan 8.270 nan 0.000 0.464 88 I N 2.261 122.965 120.570 0.224 0.000 2.412 88 I HA 0.360 4.527 4.170 -0.004 0.000 0.296 88 I C -1.033 175.241 176.117 0.262 0.000 0.987 88 I CA -0.943 60.536 61.300 0.300 0.000 1.180 88 I CB 0.991 39.163 38.000 0.288 0.000 1.340 88 I HN 0.233 nan 8.210 nan 0.000 0.455 89 L N 8.684 130.079 121.223 0.286 0.000 2.333 89 L HA 0.471 4.809 4.340 -0.004 0.000 0.280 89 L C -1.065 176.126 176.870 0.535 0.000 1.004 89 L CA -0.701 54.261 54.840 0.203 0.000 0.820 89 L CB 0.924 42.927 42.059 -0.094 0.000 1.247 89 L HN 0.597 nan 8.230 nan 0.000 0.416 90 Y N 0.375 120.929 120.300 0.423 0.000 2.433 90 Y HA 0.694 5.241 4.550 -0.005 0.000 0.337 90 Y C -0.118 175.822 175.900 0.068 0.000 1.026 90 Y CA -1.180 57.111 58.100 0.320 0.000 1.037 90 Y CB 1.380 39.989 38.460 0.247 0.000 1.245 90 Y HN 0.576 nan 8.280 nan 0.000 0.443 91 S N 1.064 116.578 115.700 -0.310 0.000 2.730 91 S HA 0.392 4.859 4.470 -0.004 0.000 0.284 91 S C 0.764 174.832 174.600 -0.887 0.000 1.153 91 S CA -0.100 57.509 58.200 -0.985 0.000 0.995 91 S CB 1.218 63.376 63.200 -1.736 0.000 1.058 91 S HN 1.030 nan 8.310 nan 0.000 0.552 92 S N 0.118 115.297 115.700 -0.868 0.000 2.453 92 S HA -0.069 4.399 4.470 -0.004 0.000 0.231 92 S C 0.724 174.749 174.600 -0.958 0.000 1.005 92 S CA 0.750 58.433 58.200 -0.863 0.000 0.949 92 S CB -0.706 62.177 63.200 -0.528 0.000 0.774 92 S HN 0.891 nan 8.310 nan 0.000 0.510 93 D N -0.530 119.443 120.400 -0.711 0.000 2.427 93 D HA 0.047 4.684 4.640 -0.004 0.000 0.224 93 D C -0.433 175.714 176.300 -0.255 0.000 1.157 93 D CA -0.735 53.010 54.000 -0.425 0.000 0.828 93 D CB -1.292 39.379 40.800 -0.215 0.000 0.974 93 D HN 0.593 nan 8.370 nan 0.000 0.498 94 W N 0.370 121.576 121.300 -0.156 0.000 5.121 94 W HA -0.236 4.421 4.660 -0.005 0.000 0.372 94 W C -0.352 176.179 176.519 0.020 0.000 1.394 94 W CA -0.457 56.850 57.345 -0.064 0.000 0.885 94 W CB -2.304 27.100 29.460 -0.093 0.000 2.520 94 W HN 0.078 nan 8.180 nan 0.000 1.455 95 L N 1.975 123.267 121.223 0.115 0.000 2.416 95 L HA 0.298 4.636 4.340 -0.004 0.000 0.272 95 L C 0.887 178.014 176.870 0.429 0.000 1.161 95 L CA -0.433 54.563 54.840 0.261 0.000 0.845 95 L CB 0.210 42.454 42.059 0.310 0.000 1.119 95 L HN -0.095 nan 8.230 nan 0.000 0.464 96 I N 3.290 124.101 120.570 0.402 0.000 2.418 96 I HA 0.364 4.532 4.170 -0.004 0.000 0.287 96 I C -0.516 175.769 176.117 0.281 0.000 1.008 96 I CA -0.505 61.035 61.300 0.401 0.000 1.104 96 I CB 1.198 39.357 38.000 0.265 0.000 1.264 96 I HN 0.397 nan 8.210 nan 0.000 0.438 97 Y N 4.785 125.242 120.300 0.262 0.000 2.598 97 Y HA 0.641 5.188 4.550 -0.005 0.000 0.340 97 Y C 0.299 176.295 175.900 0.160 0.000 1.038 97 Y CA -0.806 57.397 58.100 0.172 0.000 1.100 97 Y CB 2.124 40.643 38.460 0.099 0.000 1.281 97 Y HN 0.490 nan 8.280 nan 0.000 0.488 98 K N -0.345 120.189 120.400 0.223 0.000 2.512 98 K HA 0.762 5.080 4.320 -0.004 0.000 0.263 98 K C -1.700 174.897 176.600 -0.004 0.000 0.966 98 K CA -0.747 55.585 56.287 0.074 0.000 0.851 98 K CB 2.514 34.832 32.500 -0.304 0.000 1.395 98 K HN 0.623 nan 8.250 nan 0.000 0.440 99 T N 0.046 114.553 114.554 -0.078 0.000 2.933 99 T HA 0.321 4.668 4.350 -0.004 0.000 0.305 99 T C -0.084 174.556 174.700 -0.100 0.000 1.092 99 T CA -0.249 61.697 62.100 -0.256 0.000 1.008 99 T CB 1.495 69.988 68.868 -0.624 0.000 1.102 99 T HN 0.773 nan 8.240 nan 0.000 0.469 100 T N -0.293 114.203 114.554 -0.097 0.000 3.040 100 T HA 0.249 4.597 4.350 -0.004 0.000 0.266 100 T C 0.149 174.835 174.700 -0.023 0.000 1.005 100 T CA 0.020 62.129 62.100 0.014 0.000 0.906 100 T CB -0.052 68.839 68.868 0.038 0.000 1.082 100 T HN 0.624 nan 8.240 nan 0.000 0.531 101 D N 0.322 120.671 120.400 -0.085 0.000 2.891 101 D HA 0.100 4.737 4.640 -0.004 0.000 0.332 101 D C 0.100 176.402 176.300 0.004 0.000 1.369 101 D CA -0.721 53.260 54.000 -0.033 0.000 0.827 101 D CB -1.405 39.370 40.800 -0.042 0.000 1.141 101 D HN 0.539 nan 8.370 nan 0.000 0.464 102 H N 1.192 120.160 119.070 -0.170 0.000 2.604 102 H HA -0.294 4.260 4.556 -0.003 0.000 0.324 102 H C -0.496 174.795 175.328 -0.061 0.000 1.068 102 H CA 0.760 56.713 56.048 -0.158 0.000 1.091 102 H CB -1.224 28.557 29.762 0.032 0.000 1.611 102 H HN 0.423 nan 8.280 nan 0.000 0.387 103 Y N -1.560 118.562 120.300 -0.297 0.000 4.604 103 Y HA -0.418 4.129 4.550 -0.005 0.000 0.230 103 Y C 1.728 177.404 175.900 -0.374 0.000 1.066 103 Y CA 1.443 59.259 58.100 -0.473 0.000 1.990 103 Y CB -2.053 36.317 38.460 -0.149 0.000 1.619 103 Y HN 0.569 nan 8.280 nan 0.000 0.649 104 Q N 0.261 119.969 119.800 -0.154 0.000 2.020 104 Q HA -0.028 4.309 4.340 -0.004 0.000 0.198 104 Q C 1.172 177.122 176.000 -0.082 0.000 0.974 104 Q CA 1.687 57.457 55.803 -0.054 0.000 0.829 104 Q CB 0.165 28.892 28.738 -0.018 0.000 0.894 104 Q HN 0.616 nan 8.270 nan 0.000 0.433 105 T N -2.075 112.356 114.554 -0.205 0.000 2.893 105 T HA 0.631 4.978 4.350 -0.004 0.000 0.291 105 T C -0.851 173.663 174.700 -0.310 0.000 1.028 105 T CA -0.818 61.211 62.100 -0.120 0.000 0.995 105 T CB 1.238 70.083 68.868 -0.037 0.000 1.051 105 T HN -0.045 nan 8.240 nan 0.000 0.470 106 F N 0.505 120.477 119.950 0.038 0.000 2.520 106 F HA 0.592 5.117 4.527 -0.004 0.000 0.322 106 F C 0.495 176.360 175.800 0.107 0.000 1.103 106 F CA -0.746 57.296 58.000 0.070 0.000 0.926 106 F CB 2.632 41.689 39.000 0.096 0.000 1.154 106 F HN 0.591 nan 8.300 nan 0.000 0.453 107 T N 2.374 117.050 114.554 0.204 0.000 2.797 107 T HA 0.261 4.609 4.350 -0.004 0.000 0.279 107 T C -0.491 174.131 174.700 -0.130 0.000 0.991 107 T CA -0.918 61.207 62.100 0.043 0.000 0.979 107 T CB 1.295 70.119 68.868 -0.072 0.000 0.943 107 T HN 0.478 nan 8.240 nan 0.000 0.444 108 K N 3.607 123.791 120.400 -0.362 0.000 2.349 108 K HA 0.288 4.606 4.320 -0.004 0.000 0.288 108 K C 0.909 177.298 176.600 -0.351 0.000 1.058 108 K CA -0.300 55.499 56.287 -0.812 0.000 0.953 108 K CB 0.102 32.075 32.500 -0.877 0.000 0.997 108 K HN 0.730 nan 8.250 nan 0.000 0.477 109 I N 0.331 120.752 120.570 -0.249 0.000 4.139 109 I HA 0.309 4.477 4.170 -0.004 0.000 0.335 109 I C 0.037 176.122 176.117 -0.054 0.000 1.327 109 I CA -0.655 60.576 61.300 -0.116 0.000 1.112 109 I CB 0.302 38.253 38.000 -0.082 0.000 1.058 109 I HN 0.303 nan 8.210 nan 0.000 0.396 110 R N 0.000 120.471 120.500 -0.049 0.000 2.786 110 R HA 0.000 4.337 4.340 -0.004 0.000 0.208 110 R CA 0.000 56.106 56.100 0.010 0.000 0.921 110 R CB 0.000 30.339 30.300 0.065 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535