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 3kjj_1_F DATA FIRST_RESID 0 DATA SEQUENCE HXDIRYFGTT PRYSEAVGAN GLIFLSGXVP ENGETAAEQT ADVLAQIDRW DATA SEQUENCE LAECGSDKAH VLDAVIYLRD XGDYAEXNGV WDAWVAAGRT PARACVEARL DATA SEQUENCE ARPEWRVEIK ITAVKRD 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.342 175.328 0.023 0.000 0.993 0 H CA 0.000 56.060 56.048 0.020 0.000 1.023 0 H CB 0.000 29.774 29.762 0.021 0.000 1.292 3 I N 1.869 122.414 120.570 -0.041 0.000 2.353 3 I HA 0.390 4.560 4.170 -0.000 0.000 0.293 3 I C 0.395 176.364 176.117 -0.246 0.000 0.992 3 I CA -0.600 60.592 61.300 -0.180 0.000 1.268 3 I CB 0.845 38.668 38.000 -0.295 0.000 1.387 3 I HN -0.062 nan 8.210 nan 0.000 0.478 4 R N 5.731 126.055 120.500 -0.293 0.000 2.393 4 R HA 0.453 4.793 4.340 -0.000 0.000 0.310 4 R C -1.502 174.462 176.300 -0.559 0.000 0.968 4 R CA -0.836 55.060 56.100 -0.340 0.000 0.867 4 R CB 1.652 31.825 30.300 -0.213 0.000 1.124 4 R HN 0.450 nan 8.270 nan 0.000 0.450 5 Y N 2.594 122.658 120.300 -0.393 0.000 2.341 5 Y HA 0.429 4.979 4.550 -0.000 0.000 0.337 5 Y C -0.140 175.475 175.900 -0.477 0.000 1.014 5 Y CA -0.589 57.351 58.100 -0.266 0.000 1.111 5 Y CB 1.270 39.648 38.460 -0.136 0.000 1.194 5 Y HN 0.365 nan 8.280 nan 0.000 0.462 6 F N 0.207 120.244 119.950 0.145 0.000 2.520 6 F HA 0.569 5.096 4.527 -0.000 0.000 0.322 6 F C 0.758 176.566 175.800 0.013 0.000 1.103 6 F CA -1.368 56.720 58.000 0.148 0.000 0.926 6 F CB 2.146 41.277 39.000 0.218 0.000 1.154 6 F HN 0.701 nan 8.300 nan 0.000 0.453 7 G N 1.761 110.748 108.800 0.311 0.000 2.350 7 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.298 7 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.298 7 G C -0.111 174.782 174.900 -0.012 0.000 1.037 7 G CA 0.034 45.251 45.100 0.195 0.000 1.074 7 G HN 0.702 nan 8.290 nan 0.000 0.511 8 T N 0.876 115.428 114.554 -0.003 0.000 2.870 8 T HA 0.549 4.899 4.350 -0.000 0.000 0.300 8 T C 1.001 175.600 174.700 -0.168 0.000 0.989 8 T CA 0.719 62.761 62.100 -0.096 0.000 1.139 8 T CB 1.326 70.146 68.868 -0.081 0.000 0.920 8 T HN 1.051 nan 8.240 nan 0.000 0.537 9 T N 0.524 114.891 114.554 -0.310 0.000 2.910 9 T HA 0.505 4.855 4.350 -0.000 0.000 0.287 9 T C -1.998 172.562 174.700 -0.233 0.000 1.050 9 T CA -2.031 59.881 62.100 -0.314 0.000 1.011 9 T CB 1.154 69.698 68.868 -0.540 0.000 1.195 9 T HN 0.146 nan 8.240 nan 0.000 0.540 10 P HA 0.121 nan 4.420 nan 0.000 0.225 10 P C 1.288 178.543 177.300 -0.076 0.000 1.148 10 P CA 0.650 63.690 63.100 -0.100 0.000 0.779 10 P CB 0.176 31.839 31.700 -0.061 0.000 0.780 11 R N -1.671 118.778 120.500 -0.086 0.000 2.167 11 R HA 0.106 4.446 4.340 -0.000 0.000 0.201 11 R C 0.120 176.500 176.300 0.134 0.000 1.024 11 R CA 0.439 56.568 56.100 0.050 0.000 1.053 11 R CB 0.475 30.885 30.300 0.183 0.000 0.987 11 R HN 0.211 nan 8.270 nan 0.000 0.493 12 Y N -3.493 116.803 120.300 -0.007 0.000 2.689 12 Y HA 0.607 5.157 4.550 -0.000 0.000 0.333 12 Y C -1.387 174.507 175.900 -0.009 0.000 1.208 12 Y CA -1.352 56.746 58.100 -0.004 0.000 1.055 12 Y CB 1.069 39.525 38.460 -0.006 0.000 1.304 12 Y HN -0.300 nan 8.280 nan 0.000 0.455 13 S N 1.268 117.056 115.700 0.147 0.000 2.501 13 S HA 0.246 4.716 4.470 -0.000 0.000 0.301 13 S C 0.365 175.031 174.600 0.111 0.000 1.096 13 S CA -0.835 57.404 58.200 0.065 0.000 1.063 13 S CB 1.650 64.947 63.200 0.163 0.000 1.042 13 S HN 0.727 nan 8.310 nan 0.000 0.494 14 E N 1.120 121.228 120.200 -0.153 0.000 2.110 14 E HA -0.012 4.338 4.350 -0.000 0.000 0.193 14 E C 0.595 176.918 176.600 -0.460 0.000 0.988 14 E CA 0.714 56.806 56.400 -0.513 0.000 0.804 14 E CB 0.068 28.835 29.700 -1.554 0.000 0.745 14 E HN 0.648 nan 8.360 nan 0.000 0.458 15 A N -0.012 122.666 122.820 -0.236 0.000 2.572 15 A HA 0.580 4.899 4.320 -0.000 0.000 0.295 15 A C -1.099 176.638 177.584 0.255 0.000 1.072 15 A CA -0.585 51.464 52.037 0.019 0.000 0.691 15 A CB 2.060 21.053 19.000 -0.011 0.000 1.291 15 A HN -0.069 nan 8.150 nan 0.000 0.404 16 V N 0.531 120.585 119.914 0.234 0.000 2.686 16 V HA 0.790 4.910 4.120 -0.000 0.000 0.306 16 V C 0.355 176.585 176.094 0.226 0.000 1.065 16 V CA 0.028 62.427 62.300 0.165 0.000 0.894 16 V CB 2.180 34.019 31.823 0.027 0.000 1.004 16 V HN 1.474 nan 8.190 nan 0.000 0.424 17 G N 2.544 111.465 108.800 0.202 0.000 2.590 17 G HA2 0.827 4.787 3.960 -0.000 0.000 0.310 17 G HA3 0.827 4.787 3.960 -0.000 0.000 0.310 17 G C -0.960 174.000 174.900 0.099 0.000 1.347 17 G CA -0.243 44.981 45.100 0.208 0.000 0.963 17 G HN 1.235 nan 8.290 nan 0.000 0.494 18 A N 2.410 125.300 122.820 0.118 0.000 2.465 18 A HA 0.659 4.978 4.320 -0.000 0.000 0.292 18 A C 0.156 177.794 177.584 0.089 0.000 1.041 18 A CA -0.552 51.529 52.037 0.074 0.000 0.718 18 A CB 1.025 20.052 19.000 0.045 0.000 1.266 18 A HN 1.723 nan 8.150 nan 0.000 0.403 19 N N 0.968 119.705 118.700 0.061 0.000 2.725 19 N HA -0.120 4.620 4.740 -0.000 0.000 0.251 19 N C 1.164 176.705 175.510 0.052 0.000 1.031 19 N CA 2.651 55.734 53.050 0.054 0.000 0.720 19 N CB -0.957 37.563 38.487 0.055 0.000 0.930 19 N HN 2.558 nan 8.380 nan 0.000 0.543 20 G N -1.913 106.915 108.800 0.047 0.000 2.212 20 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.266 20 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.266 20 G C 0.187 175.096 174.900 0.016 0.000 0.978 20 G CA 0.702 45.820 45.100 0.029 0.000 0.632 20 G HN 0.516 nan 8.290 nan 0.000 0.537 21 L N 0.270 121.511 121.223 0.031 0.000 2.379 21 L HA 0.765 5.105 4.340 -0.000 0.000 0.269 21 L C 0.467 177.319 176.870 -0.031 0.000 1.084 21 L CA -0.957 53.864 54.840 -0.032 0.000 0.802 21 L CB 1.481 43.542 42.059 0.003 0.000 1.175 21 L HN 0.074 nan 8.230 nan 0.000 0.448 22 I N 1.368 121.819 120.570 -0.198 0.000 2.534 22 I HA 0.333 4.503 4.170 -0.000 0.000 0.288 22 I C -1.230 174.706 176.117 -0.301 0.000 1.077 22 I CA -0.168 61.067 61.300 -0.108 0.000 1.051 22 I CB 1.949 39.900 38.000 -0.083 0.000 1.234 22 I HN 0.288 nan 8.210 nan 0.000 0.425 23 F N 6.241 126.206 119.950 0.026 0.000 2.449 23 F HA 0.533 5.059 4.527 -0.000 0.000 0.342 23 F C -0.136 175.673 175.800 0.016 0.000 1.127 23 F CA -0.623 57.393 58.000 0.027 0.000 0.975 23 F CB 1.349 40.365 39.000 0.026 0.000 1.146 23 F HN 0.071 nan 8.300 nan 0.000 0.444 24 L N 2.158 123.464 121.223 0.137 0.000 2.343 24 L HA 0.442 4.782 4.340 -0.000 0.000 0.275 24 L C 0.563 177.467 176.870 0.055 0.000 1.056 24 L CA -0.744 54.131 54.840 0.058 0.000 0.804 24 L CB 1.413 43.494 42.059 0.036 0.000 1.203 24 L HN 0.546 nan 8.230 nan 0.000 0.440 25 S N 0.675 116.363 115.700 -0.019 0.000 2.580 25 S HA 0.185 4.654 4.470 -0.000 0.000 0.266 25 S C 0.651 175.220 174.600 -0.052 0.000 1.354 25 S CA -0.118 58.054 58.200 -0.048 0.000 1.008 25 S CB 1.019 64.145 63.200 -0.122 0.000 0.898 25 S HN 0.792 nan 8.310 nan 0.000 0.555 29 P HA 0.400 nan 4.420 nan 0.000 0.267 29 P C -0.093 177.048 177.300 -0.264 0.000 1.205 29 P CA 0.374 63.258 63.100 -0.359 0.000 0.765 29 P CB 0.543 32.110 31.700 -0.222 0.000 0.828 30 E N 1.025 121.164 120.200 -0.101 0.000 2.511 30 E HA 0.148 4.497 4.350 -0.000 0.000 0.209 30 E C -0.018 176.603 176.600 0.034 0.000 0.986 30 E CA 0.101 56.501 56.400 -0.001 0.000 0.974 30 E CB 0.356 30.060 29.700 0.007 0.000 1.030 30 E HN 0.460 nan 8.360 nan 0.000 0.490 31 N N -0.028 118.681 118.700 0.015 0.000 2.405 31 N HA 0.421 5.161 4.740 -0.000 0.000 0.274 31 N C -0.640 174.885 175.510 0.025 0.000 1.170 31 N CA 0.109 53.175 53.050 0.026 0.000 0.848 31 N CB 2.290 40.785 38.487 0.013 0.000 1.629 31 N HN 0.150 nan 8.380 nan 0.000 0.481 32 G N 0.762 109.583 108.800 0.036 0.000 2.650 32 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.686 32 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.686 32 G C 0.200 175.130 174.900 0.051 0.000 1.205 32 G CA 0.035 45.156 45.100 0.034 0.000 0.781 32 G HN 0.704 nan 8.290 nan 0.000 0.648 33 E N -1.196 119.030 120.200 0.044 0.000 2.364 33 E HA 0.168 4.518 4.350 -0.000 0.000 0.203 33 E C 1.330 177.958 176.600 0.047 0.000 0.888 33 E CA 0.725 57.155 56.400 0.050 0.000 0.989 33 E CB 0.305 30.029 29.700 0.041 0.000 0.985 33 E HN 0.993 nan 8.360 nan 0.000 0.499 34 T N -1.673 112.903 114.554 0.037 0.000 2.874 34 T HA 0.579 4.929 4.350 -0.000 0.000 0.281 34 T C 1.303 176.023 174.700 0.033 0.000 0.994 34 T CA -0.152 61.968 62.100 0.033 0.000 1.015 34 T CB 1.839 70.723 68.868 0.026 0.000 1.028 34 T HN 0.120 nan 8.240 nan 0.000 0.523 35 A N 1.335 124.175 122.820 0.033 0.000 1.908 35 A HA 0.101 4.421 4.320 -0.000 0.000 0.218 35 A C 2.612 180.208 177.584 0.020 0.000 1.181 35 A CA 2.046 54.102 52.037 0.031 0.000 0.627 35 A CB -1.553 17.467 19.000 0.034 0.000 0.818 35 A HN 1.253 nan 8.150 nan 0.000 0.445 36 A N -0.446 122.385 122.820 0.019 0.000 1.873 36 A HA -0.135 4.184 4.320 -0.000 0.000 0.215 36 A C 1.939 179.527 177.584 0.007 0.000 1.186 36 A CA 1.594 53.640 52.037 0.014 0.000 0.616 36 A CB -0.504 18.506 19.000 0.017 0.000 0.823 36 A HN 0.625 nan 8.150 nan 0.000 0.442 37 E N -0.427 119.779 120.200 0.010 0.000 2.072 37 E HA -0.205 4.145 4.350 -0.000 0.000 0.191 37 E C 2.332 178.929 176.600 -0.005 0.000 0.985 37 E CA 1.334 57.738 56.400 0.006 0.000 0.801 37 E CB -0.160 29.549 29.700 0.014 0.000 0.750 37 E HN 0.707 nan 8.360 nan 0.000 0.452 38 Q N -0.076 119.724 119.800 -0.000 0.000 2.083 38 Q HA -0.098 4.241 4.340 -0.000 0.000 0.198 38 Q C 2.282 178.255 176.000 -0.045 0.000 0.969 38 Q CA 1.560 57.353 55.803 -0.017 0.000 0.838 38 Q CB -0.032 28.709 28.738 0.005 0.000 0.900 38 Q HN 0.223 nan 8.270 nan 0.000 0.436 39 T N 1.252 115.786 114.554 -0.033 0.000 2.720 39 T HA -0.203 4.147 4.350 -0.000 0.000 0.268 39 T C 1.939 176.583 174.700 -0.093 0.000 1.037 39 T CA 1.314 63.384 62.100 -0.051 0.000 1.144 39 T CB -0.358 68.502 68.868 -0.013 0.000 0.864 39 T HN 0.401 nan 8.240 nan 0.000 0.444 40 A N 1.603 124.384 122.820 -0.066 0.000 1.883 40 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 40 A C 2.099 179.626 177.584 -0.096 0.000 1.186 40 A CA 2.328 54.318 52.037 -0.077 0.000 0.624 40 A CB -0.992 17.990 19.000 -0.030 0.000 0.822 40 A HN 0.587 nan 8.150 nan 0.000 0.444 41 D N -0.969 119.388 120.400 -0.072 0.000 2.144 41 D HA -0.103 4.536 4.640 -0.000 0.000 0.200 41 D C 1.708 177.951 176.300 -0.094 0.000 0.978 41 D CA 1.380 55.339 54.000 -0.067 0.000 0.833 41 D CB -0.031 40.739 40.800 -0.049 0.000 0.961 41 D HN 0.137 nan 8.370 nan 0.000 0.470 42 V N 0.414 120.254 119.914 -0.123 0.000 2.358 42 V HA -0.192 3.928 4.120 -0.000 0.000 0.246 42 V C 2.496 178.478 176.094 -0.186 0.000 1.047 42 V CA 1.214 63.431 62.300 -0.138 0.000 1.035 42 V CB -0.425 31.314 31.823 -0.140 0.000 0.658 42 V HN 0.351 nan 8.190 nan 0.000 0.452 43 L N -0.117 120.920 121.223 -0.311 0.000 2.141 43 L HA -0.094 4.246 4.340 -0.000 0.000 0.209 43 L C 2.714 179.395 176.870 -0.315 0.000 1.094 43 L CA 1.230 55.707 54.840 -0.605 0.000 0.763 43 L CB -0.790 40.602 42.059 -1.111 0.000 0.908 43 L HN 0.353 nan 8.230 nan 0.000 0.437 44 A N -0.081 122.647 122.820 -0.153 0.000 1.883 44 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 44 A C 2.238 179.814 177.584 -0.013 0.000 1.186 44 A CA 1.684 53.701 52.037 -0.034 0.000 0.624 44 A CB -0.498 18.482 19.000 -0.034 0.000 0.822 44 A HN 0.461 nan 8.150 nan 0.000 0.444 45 Q N -0.639 119.154 119.800 -0.011 0.000 2.061 45 Q HA -0.163 4.177 4.340 -0.000 0.000 0.204 45 Q C 2.080 178.173 176.000 0.156 0.000 0.984 45 Q CA 1.713 57.556 55.803 0.066 0.000 0.846 45 Q CB -0.387 28.426 28.738 0.125 0.000 0.902 45 Q HN 0.749 nan 8.270 nan 0.000 0.421 46 I N 1.059 121.699 120.570 0.117 0.000 2.179 46 I HA -0.293 3.877 4.170 -0.000 0.000 0.242 46 I C 1.762 177.998 176.117 0.199 0.000 1.088 46 I CA 1.106 62.508 61.300 0.171 0.000 1.357 46 I CB -0.301 37.747 38.000 0.080 0.000 1.051 46 I HN 0.146 nan 8.210 nan 0.000 0.409 47 D N 0.724 121.242 120.400 0.196 0.000 2.116 47 D HA -0.186 4.453 4.640 -0.000 0.000 0.193 47 D C 2.372 178.706 176.300 0.057 0.000 0.998 47 D CA 1.354 55.465 54.000 0.185 0.000 0.836 47 D CB -0.253 40.673 40.800 0.210 0.000 0.951 47 D HN 0.314 nan 8.370 nan 0.000 0.449 48 R N -0.641 119.845 120.500 -0.023 0.000 2.066 48 R HA -0.103 4.237 4.340 -0.000 0.000 0.232 48 R C 2.515 178.682 176.300 -0.222 0.000 1.131 48 R CA 1.098 57.088 56.100 -0.183 0.000 0.955 48 R CB -0.399 29.706 30.300 -0.325 0.000 0.851 48 R HN 0.314 nan 8.270 nan 0.000 0.432 49 W N 1.036 122.335 121.300 -0.001 0.000 2.388 49 W HA -0.059 4.601 4.660 -0.000 0.000 0.294 49 W C 2.002 178.467 176.519 -0.090 0.000 1.212 49 W CA 0.372 57.700 57.345 -0.029 0.000 1.271 49 W CB -0.170 29.292 29.460 0.003 0.000 1.126 49 W HN 0.031 nan 8.180 nan 0.000 0.535 50 L N -0.160 121.158 121.223 0.157 0.000 2.046 50 L HA -0.227 4.112 4.340 -0.000 0.000 0.208 50 L C 2.663 179.513 176.870 -0.033 0.000 1.077 50 L CA 1.296 56.164 54.840 0.048 0.000 0.747 50 L CB -1.278 40.825 42.059 0.074 0.000 0.896 50 L HN 0.001 nan 8.230 nan 0.000 0.432 51 A N -0.323 122.476 122.820 -0.034 0.000 1.908 51 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 51 A C 2.178 179.709 177.584 -0.088 0.000 1.181 51 A CA 1.504 53.501 52.037 -0.067 0.000 0.627 51 A CB -0.425 18.535 19.000 -0.068 0.000 0.818 51 A HN 0.383 nan 8.150 nan 0.000 0.445 52 E N -0.589 119.554 120.200 -0.095 0.000 2.160 52 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 52 E C 1.689 178.125 176.600 -0.273 0.000 0.991 52 E CA 1.492 57.839 56.400 -0.089 0.000 0.810 52 E CB -0.362 29.358 29.700 0.032 0.000 0.742 52 E HN 0.683 nan 8.360 nan 0.000 0.466 53 C N -0.107 118.948 119.300 -0.408 0.000 2.791 53 C HA 0.336 4.796 4.460 -0.000 0.000 0.270 53 C C 1.406 176.257 174.990 -0.232 0.000 1.257 53 C CA 0.151 58.807 59.018 -0.605 0.000 1.699 53 C CB -0.586 26.793 27.740 -0.602 0.000 1.904 53 C HN 0.565 nan 8.230 nan 0.000 0.603 54 G N 1.392 110.104 108.800 -0.147 0.000 2.204 54 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.244 54 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.244 54 G C -0.006 174.809 174.900 -0.140 0.000 1.062 54 G CA 0.537 45.574 45.100 -0.104 0.000 0.798 54 G HN 0.583 nan 8.290 nan 0.000 0.496 55 S N -0.864 114.755 115.700 -0.136 0.000 2.911 55 S HA 0.836 5.306 4.470 -0.000 0.000 0.319 55 S C -0.940 173.604 174.600 -0.094 0.000 1.154 55 S CA 0.642 58.753 58.200 -0.148 0.000 0.857 55 S CB 1.744 64.890 63.200 -0.090 0.000 1.279 55 S HN 1.195 nan 8.310 nan 0.000 0.593 56 D N -1.114 119.264 120.400 -0.036 0.000 2.725 56 D HA 0.224 4.864 4.640 -0.000 0.000 0.292 56 D C 0.008 176.318 176.300 0.017 0.000 1.288 56 D CA -0.666 53.334 54.000 -0.000 0.000 0.784 56 D CB 0.339 41.126 40.800 -0.021 0.000 1.308 56 D HN 0.493 nan 8.370 nan 0.000 0.429 57 K N -0.518 119.831 120.400 -0.085 0.000 2.281 57 K HA -0.078 4.242 4.320 -0.000 0.000 0.203 57 K C 1.261 177.687 176.600 -0.290 0.000 1.046 57 K CA 1.385 57.502 56.287 -0.282 0.000 0.938 57 K CB -0.319 31.645 32.500 -0.893 0.000 0.737 57 K HN 0.358 nan 8.250 nan 0.000 0.458 58 A N 0.941 123.656 122.820 -0.176 0.000 2.278 58 A HA 0.043 4.363 4.320 -0.000 0.000 0.212 58 A C 0.141 177.558 177.584 -0.278 0.000 1.213 58 A CA 0.161 52.074 52.037 -0.205 0.000 0.840 58 A CB -0.358 18.537 19.000 -0.175 0.000 0.866 58 A HN 0.469 nan 8.150 nan 0.000 0.489 59 H N -1.796 117.211 119.070 -0.105 0.000 2.750 59 H HA 0.311 4.867 4.556 -0.000 0.000 0.252 59 H C -0.585 174.712 175.328 -0.052 0.000 1.176 59 H CA -0.320 55.685 56.048 -0.070 0.000 0.987 59 H CB 0.653 30.377 29.762 -0.063 0.000 1.810 59 H HN 0.124 nan 8.280 nan 0.000 0.630 60 V N 2.244 122.173 119.914 0.024 0.000 2.488 60 V HA 0.009 4.129 4.120 -0.000 0.000 0.277 60 V C 1.257 177.365 176.094 0.024 0.000 1.046 60 V CA 0.179 62.507 62.300 0.046 0.000 0.986 60 V CB 1.099 32.984 31.823 0.104 0.000 0.989 60 V HN 0.529 nan 8.190 nan 0.000 0.475 61 L N 2.549 123.778 121.223 0.009 0.000 2.202 61 L HA 0.254 4.594 4.340 -0.000 0.000 0.205 61 L C 0.571 177.460 176.870 0.031 0.000 1.083 61 L CA 0.925 55.766 54.840 0.001 0.000 0.790 61 L CB 0.111 42.149 42.059 -0.034 0.000 0.942 61 L HN 0.678 nan 8.230 nan 0.000 0.452 62 D N -1.192 119.234 120.400 0.044 0.000 2.753 62 D HA 0.631 5.271 4.640 -0.000 0.000 0.224 62 D C -1.447 174.915 176.300 0.105 0.000 1.213 62 D CA -0.249 53.789 54.000 0.062 0.000 0.833 62 D CB 2.347 43.164 40.800 0.027 0.000 1.607 62 D HN 0.060 nan 8.370 nan 0.000 0.463 63 A N 1.817 124.699 122.820 0.103 0.000 2.408 63 A HA 0.618 4.938 4.320 -0.000 0.000 0.295 63 A C -1.549 176.002 177.584 -0.056 0.000 1.040 63 A CA -0.594 51.496 52.037 0.088 0.000 0.707 63 A CB 1.477 20.632 19.000 0.259 0.000 1.235 63 A HN 0.358 nan 8.150 nan 0.000 0.418 64 V N 3.713 123.566 119.914 -0.102 0.000 2.417 64 V HA 0.478 4.598 4.120 -0.000 0.000 0.291 64 V C -0.418 175.437 176.094 -0.399 0.000 1.024 64 V CA -0.181 61.959 62.300 -0.267 0.000 0.861 64 V CB 1.309 32.987 31.823 -0.242 0.000 0.985 64 V HN 0.731 nan 8.190 nan 0.000 0.436 65 I N 5.409 125.683 120.570 -0.494 0.000 2.389 65 I HA 0.444 4.614 4.170 -0.000 0.000 0.288 65 I C -1.242 174.617 176.117 -0.431 0.000 0.999 65 I CA -0.566 60.502 61.300 -0.387 0.000 1.129 65 I CB 1.534 39.340 38.000 -0.322 0.000 1.288 65 I HN 0.479 nan 8.210 nan 0.000 0.444 66 Y N 6.485 126.765 120.300 -0.034 0.000 2.331 66 Y HA 0.572 5.122 4.550 -0.000 0.000 0.338 66 Y C -0.209 175.692 175.900 0.002 0.000 0.992 66 Y CA -0.641 57.452 58.100 -0.012 0.000 1.121 66 Y CB 1.254 39.715 38.460 0.001 0.000 1.184 66 Y HN 0.317 nan 8.280 nan 0.000 0.469 67 L N 3.853 125.164 121.223 0.146 0.000 2.329 67 L HA 0.491 4.831 4.340 -0.000 0.000 0.279 67 L C 1.539 178.472 176.870 0.104 0.000 1.014 67 L CA -0.872 54.032 54.840 0.107 0.000 0.814 67 L CB 1.842 43.949 42.059 0.081 0.000 1.257 67 L HN 0.677 nan 8.230 nan 0.000 0.424 68 R N 1.034 121.593 120.500 0.099 0.000 2.091 68 R HA -0.101 4.238 4.340 -0.000 0.000 0.238 68 R C 0.236 176.570 176.300 0.056 0.000 1.136 68 R CA 1.550 57.697 56.100 0.079 0.000 0.959 68 R CB 0.223 30.573 30.300 0.084 0.000 0.856 68 R HN 0.764 nan 8.270 nan 0.000 0.437 72 D N 0.096 120.549 120.400 0.088 0.000 2.328 72 D HA 0.163 4.803 4.640 -0.000 0.000 0.221 72 D C 1.428 177.795 176.300 0.111 0.000 1.072 72 D CA -0.424 53.626 54.000 0.083 0.000 0.850 72 D CB 0.242 41.082 40.800 0.067 0.000 0.922 72 D HN 0.305 nan 8.370 nan 0.000 0.516 73 Y N 2.236 122.530 120.300 -0.010 0.000 2.053 73 Y HA -0.300 4.250 4.550 -0.000 0.000 0.277 73 Y C 2.275 178.167 175.900 -0.014 0.000 1.159 73 Y CA 1.980 60.065 58.100 -0.025 0.000 1.125 73 Y CB -0.499 37.944 38.460 -0.029 0.000 0.969 73 Y HN 0.014 nan 8.280 nan 0.000 0.492 74 A N 0.056 122.873 122.820 -0.006 0.000 1.902 74 A HA -0.163 4.156 4.320 -0.000 0.000 0.217 74 A C 1.597 179.143 177.584 -0.064 0.000 1.181 74 A CA 1.178 53.166 52.037 -0.083 0.000 0.623 74 A CB -0.885 18.119 19.000 0.007 0.000 0.818 74 A HN 0.608 nan 8.150 nan 0.000 0.443 78 G N 1.555 110.365 108.800 0.016 0.000 2.442 78 G HA2 -0.150 3.809 3.960 -0.000 0.000 0.219 78 G HA3 -0.150 3.809 3.960 -0.000 0.000 0.219 78 G C 1.425 176.370 174.900 0.074 0.000 1.141 78 G CA 1.686 46.810 45.100 0.040 0.000 0.763 78 G HN 0.181 nan 8.290 nan 0.000 0.554 79 V N -0.019 119.947 119.914 0.088 0.000 2.346 79 V HA -0.070 4.050 4.120 -0.000 0.000 0.244 79 V C 2.291 178.484 176.094 0.165 0.000 1.037 79 V CA 1.411 63.769 62.300 0.096 0.000 1.029 79 V CB -0.669 31.189 31.823 0.058 0.000 0.663 79 V HN 0.643 nan 8.190 nan 0.000 0.454 80 W N 1.824 123.129 121.300 0.009 0.000 2.317 80 W HA -0.240 4.420 4.660 -0.000 0.000 0.318 80 W C 2.030 178.634 176.519 0.142 0.000 1.227 80 W CA 2.365 59.753 57.345 0.073 0.000 1.269 80 W CB -0.437 29.026 29.460 0.005 0.000 1.155 80 W HN 0.350 nan 8.180 nan 0.000 0.484 81 D N 0.464 121.010 120.400 0.243 0.000 2.182 81 D HA -0.140 4.500 4.640 -0.000 0.000 0.201 81 D C 2.197 178.502 176.300 0.009 0.000 0.986 81 D CA 1.893 55.959 54.000 0.111 0.000 0.847 81 D CB -0.692 40.183 40.800 0.125 0.000 0.942 81 D HN 0.222 nan 8.370 nan 0.000 0.467 82 A N -0.720 122.126 122.820 0.042 0.000 2.123 82 A HA -0.029 4.291 4.320 -0.000 0.000 0.214 82 A C 1.914 179.515 177.584 0.028 0.000 1.152 82 A CA 0.395 52.447 52.037 0.026 0.000 0.728 82 A CB -0.621 18.406 19.000 0.045 0.000 0.814 82 A HN 0.381 nan 8.150 nan 0.000 0.464 83 W N 0.873 122.055 121.300 -0.197 0.000 2.640 83 W HA 0.200 4.860 4.660 -0.000 0.000 0.271 83 W C 0.740 177.065 176.519 -0.324 0.000 1.218 83 W CA 0.895 58.098 57.345 -0.236 0.000 1.382 83 W CB -0.081 29.236 29.460 -0.238 0.000 1.067 83 W HN 0.134 nan 8.180 nan 0.000 0.590 84 V N 1.917 121.568 119.914 -0.439 0.000 3.139 84 V HA 0.489 4.609 4.120 -0.000 0.000 0.307 84 V C 0.270 176.056 176.094 -0.514 0.000 1.095 84 V CA -0.612 61.282 62.300 -0.676 0.000 1.160 84 V CB -0.039 31.448 31.823 -0.560 0.000 1.003 84 V HN 0.273 nan 8.190 nan 0.000 0.489 85 A N 3.845 126.370 122.820 -0.492 0.000 2.309 85 A HA 0.757 5.076 4.320 -0.000 0.000 0.290 85 A C 0.717 178.167 177.584 -0.222 0.000 1.206 85 A CA -0.075 51.760 52.037 -0.337 0.000 0.850 85 A CB -0.086 18.718 19.000 -0.327 0.000 1.118 85 A HN 2.225 nan 8.150 nan 0.000 0.523 86 A N 2.049 124.767 122.820 -0.169 0.000 2.540 86 A HA 0.455 4.775 4.320 -0.000 0.000 0.239 86 A C 1.679 179.201 177.584 -0.104 0.000 1.061 86 A CA 0.855 52.822 52.037 -0.115 0.000 0.758 86 A CB -0.613 18.333 19.000 -0.091 0.000 0.991 86 A HN 2.717 nan 8.150 nan 0.000 0.502 87 G N 2.056 110.808 108.800 -0.080 0.000 2.245 87 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.264 87 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.264 87 G C 0.590 175.439 174.900 -0.084 0.000 0.985 87 G CA 0.823 45.881 45.100 -0.071 0.000 0.625 87 G HN 0.951 nan 8.290 nan 0.000 0.536 88 R N 1.058 121.491 120.500 -0.110 0.000 2.772 88 R HA 0.310 4.649 4.340 -0.000 0.000 0.358 88 R C 0.337 176.566 176.300 -0.119 0.000 1.143 88 R CA 0.391 56.414 56.100 -0.129 0.000 1.153 88 R CB 0.537 30.727 30.300 -0.184 0.000 1.329 88 R HN 0.438 nan 8.270 nan 0.000 0.615 89 T N -0.520 113.995 114.554 -0.066 0.000 2.869 89 T HA 0.381 4.731 4.350 -0.000 0.000 0.295 89 T C -1.438 173.292 174.700 0.050 0.000 0.987 89 T CA -1.321 60.772 62.100 -0.011 0.000 1.109 89 T CB 1.275 70.172 68.868 0.049 0.000 0.932 89 T HN 0.015 nan 8.240 nan 0.000 0.518 90 P HA 0.439 nan 4.420 nan 0.000 0.277 90 P C -0.330 177.059 177.300 0.147 0.000 1.271 90 P CA -0.731 62.452 63.100 0.137 0.000 0.795 90 P CB 0.357 32.184 31.700 0.211 0.000 1.101 91 A N 1.127 124.004 122.820 0.096 0.000 2.483 91 A HA 0.334 4.654 4.320 -0.000 0.000 0.238 91 A C 0.448 178.078 177.584 0.076 0.000 1.070 91 A CA 0.209 52.288 52.037 0.069 0.000 0.770 91 A CB -0.293 18.731 19.000 0.040 0.000 1.008 91 A HN 0.620 nan 8.150 nan 0.000 0.497 92 R N 0.222 120.738 120.500 0.026 0.000 2.668 92 R HA 0.634 4.973 4.340 -0.000 0.000 0.272 92 R C -1.319 174.928 176.300 -0.088 0.000 1.019 92 R CA -0.144 55.926 56.100 -0.050 0.000 0.894 92 R CB 2.109 32.350 30.300 -0.099 0.000 1.228 92 R HN 1.140 nan 8.270 nan 0.000 0.460 93 A N 1.644 124.376 122.820 -0.147 0.000 2.515 93 A HA 0.642 4.962 4.320 -0.000 0.000 0.298 93 A C -1.682 175.778 177.584 -0.207 0.000 1.059 93 A CA -0.611 51.340 52.037 -0.143 0.000 0.698 93 A CB 1.783 20.710 19.000 -0.121 0.000 1.289 93 A HN 0.742 nan 8.150 nan 0.000 0.404 94 C N 2.684 121.891 119.300 -0.156 0.000 2.432 94 C HA 0.794 5.254 4.460 -0.000 0.000 0.334 94 C C -0.509 174.401 174.990 -0.132 0.000 1.155 94 C CA 0.090 59.017 59.018 -0.151 0.000 1.335 94 C CB -0.158 27.570 27.740 -0.020 0.000 1.964 94 C HN 1.613 nan 8.230 nan 0.000 0.444 95 V N 2.858 122.695 119.914 -0.127 0.000 3.126 95 V HA 0.687 4.807 4.120 -0.000 0.000 0.314 95 V C -0.615 175.495 176.094 0.027 0.000 1.138 95 V CA -0.603 61.669 62.300 -0.048 0.000 1.034 95 V CB 1.806 33.630 31.823 0.001 0.000 1.075 95 V HN 0.908 nan 8.190 nan 0.000 0.442 96 E N 0.908 121.130 120.200 0.036 0.000 2.197 96 E HA 0.726 5.076 4.350 -0.000 0.000 0.281 96 E C -0.562 176.096 176.600 0.095 0.000 0.995 96 E CA -0.360 56.076 56.400 0.060 0.000 0.808 96 E CB 1.541 31.252 29.700 0.018 0.000 1.093 96 E HN 1.288 nan 8.360 nan 0.000 0.394 97 A N 4.720 127.608 122.820 0.114 0.000 2.574 97 A HA 0.447 4.767 4.320 -0.000 0.000 0.297 97 A C -0.912 176.696 177.584 0.040 0.000 1.062 97 A CA -0.785 51.290 52.037 0.064 0.000 0.686 97 A CB 1.279 20.302 19.000 0.039 0.000 1.285 97 A HN 0.680 nan 8.150 nan 0.000 0.403 98 R N 0.960 121.465 120.500 0.008 0.000 2.491 98 R HA 0.472 4.811 4.340 -0.000 0.000 0.283 98 R C -0.512 175.788 176.300 -0.001 0.000 1.072 98 R CA 0.034 56.138 56.100 0.007 0.000 1.048 98 R CB 0.339 30.633 30.300 -0.011 0.000 0.983 98 R HN 0.634 nan 8.270 nan 0.000 0.450 99 L N 0.807 122.055 121.223 0.041 0.000 2.421 99 L HA 0.402 4.742 4.340 -0.000 0.000 0.267 99 L C 1.495 178.377 176.870 0.019 0.000 1.036 99 L CA -0.598 54.302 54.840 0.099 0.000 0.829 99 L CB 0.755 42.991 42.059 0.295 0.000 1.437 99 L HN 0.656 nan 8.230 nan 0.000 0.488 100 A N -0.154 122.696 122.820 0.049 0.000 1.969 100 A HA 0.014 4.334 4.320 -0.000 0.000 0.218 100 A C 0.927 178.242 177.584 -0.449 0.000 1.169 100 A CA 1.094 53.036 52.037 -0.158 0.000 0.635 100 A CB -0.228 18.755 19.000 -0.029 0.000 0.810 100 A HN 0.673 nan 8.150 nan 0.000 0.445 101 R N -1.058 118.935 120.500 -0.845 0.000 2.621 101 R HA 0.332 4.672 4.340 -0.000 0.000 0.292 101 R C -2.238 173.750 176.300 -0.520 0.000 0.969 101 R CA -1.947 53.652 56.100 -0.835 0.000 0.887 101 R CB 1.454 30.930 30.300 -1.373 0.000 1.180 101 R HN 0.017 nan 8.270 nan 0.000 0.450 102 P HA -0.196 nan 4.420 nan 0.000 0.222 102 P C 0.562 177.813 177.300 -0.081 0.000 1.147 102 P CA 1.228 64.244 63.100 -0.140 0.000 0.790 102 P CB 0.345 31.982 31.700 -0.105 0.000 0.780 103 E N -1.420 118.708 120.200 -0.120 0.000 2.347 103 E HA -0.123 4.227 4.350 -0.000 0.000 0.196 103 E C 0.106 176.815 176.600 0.182 0.000 1.008 103 E CA 0.332 56.738 56.400 0.011 0.000 0.852 103 E CB -0.663 29.044 29.700 0.012 0.000 0.783 103 E HN 0.241 nan 8.360 nan 0.000 0.505 104 W N 2.067 123.370 121.300 0.005 0.000 2.356 104 W HA 0.270 4.930 4.660 -0.000 0.000 0.311 104 W C 1.236 177.762 176.519 0.012 0.000 1.328 104 W CA -0.925 56.425 57.345 0.008 0.000 1.251 104 W CB 0.383 29.845 29.460 0.003 0.000 1.280 104 W HN 0.043 nan 8.180 nan 0.000 0.524 105 R N 1.597 122.229 120.500 0.221 0.000 2.282 105 R HA 0.257 4.597 4.340 -0.000 0.000 0.195 105 R C -0.062 176.303 176.300 0.109 0.000 0.909 105 R CA 0.084 56.264 56.100 0.134 0.000 1.039 105 R CB 0.793 31.149 30.300 0.094 0.000 1.015 105 R HN 0.170 nan 8.270 nan 0.000 0.513 106 V N 0.523 120.493 119.914 0.093 0.000 2.969 106 V HA 0.349 4.469 4.120 -0.000 0.000 0.304 106 V C -1.936 174.166 176.094 0.014 0.000 1.192 106 V CA -0.728 61.604 62.300 0.053 0.000 0.962 106 V CB 2.354 34.186 31.823 0.015 0.000 1.045 106 V HN 0.142 nan 8.190 nan 0.000 0.428 107 E N 4.951 125.186 120.200 0.059 0.000 2.290 107 E HA 0.625 4.975 4.350 -0.000 0.000 0.274 107 E C -1.847 174.805 176.600 0.087 0.000 0.889 107 E CA -0.635 55.793 56.400 0.047 0.000 0.760 107 E CB 2.073 31.833 29.700 0.100 0.000 1.206 107 E HN 0.704 nan 8.360 nan 0.000 0.419 108 I N 3.602 124.187 120.570 0.024 0.000 2.436 108 I HA 0.344 4.514 4.170 -0.000 0.000 0.289 108 I C -0.648 175.496 176.117 0.045 0.000 1.010 108 I CA -0.896 60.411 61.300 0.012 0.000 1.098 108 I CB 1.915 39.911 38.000 -0.008 0.000 1.266 108 I HN 0.297 nan 8.210 nan 0.000 0.434 109 K N 7.138 127.571 120.400 0.054 0.000 2.367 109 K HA 0.543 4.863 4.320 -0.000 0.000 0.263 109 K C -1.261 175.385 176.600 0.078 0.000 1.000 109 K CA -0.297 56.042 56.287 0.087 0.000 0.891 109 K CB 0.705 33.288 32.500 0.139 0.000 1.117 109 K HN 0.417 nan 8.250 nan 0.000 0.443 110 I N 4.035 124.656 120.570 0.085 0.000 2.404 110 I HA 0.287 4.457 4.170 -0.000 0.000 0.293 110 I C -0.347 175.789 176.117 0.031 0.000 0.992 110 I CA -0.578 60.772 61.300 0.084 0.000 1.149 110 I CB 1.826 39.893 38.000 0.112 0.000 1.315 110 I HN 0.630 nan 8.210 nan 0.000 0.446 111 T N 5.484 120.024 114.554 -0.024 0.000 2.797 111 T HA 0.808 5.158 4.350 -0.000 0.000 0.279 111 T C -0.013 174.601 174.700 -0.144 0.000 0.991 111 T CA -0.495 61.482 62.100 -0.205 0.000 0.979 111 T CB 2.171 70.872 68.868 -0.279 0.000 0.943 111 T HN 0.784 nan 8.240 nan 0.000 0.444 112 A N 2.288 124.990 122.820 -0.196 0.000 2.567 112 A HA 0.911 5.230 4.320 -0.000 0.000 0.289 112 A C -1.369 176.151 177.584 -0.107 0.000 1.177 112 A CA -0.679 51.305 52.037 -0.089 0.000 0.694 112 A CB 1.261 20.250 19.000 -0.018 0.000 1.292 112 A HN 0.623 nan 8.150 nan 0.000 0.425 113 V N 0.928 120.827 119.914 -0.026 0.000 2.680 113 V HA 0.428 4.548 4.120 -0.000 0.000 0.309 113 V C -0.026 176.054 176.094 -0.024 0.000 1.052 113 V CA -0.736 61.557 62.300 -0.013 0.000 0.908 113 V CB 1.877 33.722 31.823 0.036 0.000 1.001 113 V HN 0.868 nan 8.190 nan 0.000 0.431 114 K N 4.297 124.671 120.400 -0.043 0.000 2.297 114 K HA 0.389 4.709 4.320 -0.000 0.000 0.286 114 K C 0.166 176.704 176.600 -0.103 0.000 1.053 114 K CA -0.481 55.759 56.287 -0.078 0.000 0.940 114 K CB 0.539 33.016 32.500 -0.037 0.000 1.019 114 K HN 0.579 nan 8.250 nan 0.000 0.475 115 R N 2.994 123.365 120.500 -0.215 0.000 2.698 115 R HA -0.024 4.316 4.340 -0.000 0.000 0.266 115 R C -0.311 175.931 176.300 -0.096 0.000 1.026 115 R CA 0.204 56.158 56.100 -0.244 0.000 1.102 115 R CB 0.237 30.325 30.300 -0.354 0.000 0.978 115 R HN 0.677 nan 8.270 nan 0.000 0.436 116 D N 0.000 120.372 120.400 -0.046 0.000 6.856 116 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 116 D CA 0.000 53.990 54.000 -0.017 0.000 0.868 116 D CB 0.000 40.803 40.800 0.005 0.000 0.688 116 D HN 0.000 nan 8.370 nan 0.000 0.683